data_6418 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N resonance assignments for the Mg2+-bound form of the Ca2+-binding photoprotein aequorin ; _BMRB_accession_number 6418 _BMRB_flat_file_name bmr6418.str _Entry_type original _Submission_date 2004-12-09 _Accession_date 2004-12-10 _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 Ohashi Wakana . . 2 Inouye Satoshi . . 3 Yamazaki Toshio . . 4 Doi-katayama Yukiko . . 5 Yokoyama Shigeyuki . . 6 Hirota Hiroshi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 179 "13C chemical shifts" 540 "15N chemical shifts" 179 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-07-26 original author . stop_ _Original_release_date 2005-07-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Backbone 1H, 13C and 15N resonance assignments for the Mg2+ -bound form of the Ca2+ -binding photoprotein aequorin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohashi Wakana . . 2 Inouye Satoshi . . 3 Yamazaki Toshio . . 4 Doi-Katayama Yukiko . . 5 Yokoyama Shigeyuki . . 6 Hirota Hiroshi . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 31 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 375 _Page_last 376 _Year 2005 _Details . loop_ _Keyword aequorin calcium EF-hand magnesium photoprotein stop_ save_ ################################## # Molecular system description # ################################## save_aequorin _Saveframe_category molecular_system _Mol_system_name 'aequorin/Mg2+-bound state' _Abbreviation_common aequorin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label aequorin $aequorin-protein Mg2+ $MG CZH $CZH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_aequorin-protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common aequorin _Abbreviation_common aequorin _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 191 _Mol_residue_sequence ; ANSKLTSDFDNPRWIGRHKH MFNFLDVNHNGKISLDEMVY KASDIVINNLGATPEQAKRH KDAVEAFFGGAGMKYGVETD WPAYIEGWKKLATDELEKYA KNEPTLIRIWGDALFDIVDK DQNGAITLDEWKAYTKAAGI IQSSEDCEETFRVCDIDESG QLDVDEMTRQHLGFWYTMDP ACEKLYGGAVP ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASN 3 SER 4 LYS 5 LEU 6 THR 7 SER 8 ASP 9 PHE 10 ASP 11 ASN 12 PRO 13 ARG 14 TRP 15 ILE 16 GLY 17 ARG 18 HIS 19 LYS 20 HIS 21 MET 22 PHE 23 ASN 24 PHE 25 LEU 26 ASP 27 VAL 28 ASN 29 HIS 30 ASN 31 GLY 32 LYS 33 ILE 34 SER 35 LEU 36 ASP 37 GLU 38 MET 39 VAL 40 TYR 41 LYS 42 ALA 43 SER 44 ASP 45 ILE 46 VAL 47 ILE 48 ASN 49 ASN 50 LEU 51 GLY 52 ALA 53 THR 54 PRO 55 GLU 56 GLN 57 ALA 58 LYS 59 ARG 60 HIS 61 LYS 62 ASP 63 ALA 64 VAL 65 GLU 66 ALA 67 PHE 68 PHE 69 GLY 70 GLY 71 ALA 72 GLY 73 MET 74 LYS 75 TYR 76 GLY 77 VAL 78 GLU 79 THR 80 ASP 81 TRP 82 PRO 83 ALA 84 TYR 85 ILE 86 GLU 87 GLY 88 TRP 89 LYS 90 LYS 91 LEU 92 ALA 93 THR 94 ASP 95 GLU 96 LEU 97 GLU 98 LYS 99 TYR 100 ALA 101 LYS 102 ASN 103 GLU 104 PRO 105 THR 106 LEU 107 ILE 108 ARG 109 ILE 110 TRP 111 GLY 112 ASP 113 ALA 114 LEU 115 PHE 116 ASP 117 ILE 118 VAL 119 ASP 120 LYS 121 ASP 122 GLN 123 ASN 124 GLY 125 ALA 126 ILE 127 THR 128 LEU 129 ASP 130 GLU 131 TRP 132 LYS 133 ALA 134 TYR 135 THR 136 LYS 137 ALA 138 ALA 139 GLY 140 ILE 141 ILE 142 GLN 143 SER 144 SER 145 GLU 146 ASP 147 CYS 148 GLU 149 GLU 150 THR 151 PHE 152 ARG 153 VAL 154 CYS 155 ASP 156 ILE 157 ASP 158 GLU 159 SER 160 GLY 161 GLN 162 LEU 163 ASP 164 VAL 165 ASP 166 GLU 167 MET 168 THR 169 ARG 170 GLN 171 HIS 172 LEU 173 GLY 174 PHE 175 TRP 176 TYR 177 THR 178 MET 179 ASP 180 PRO 181 ALA 182 CYS 183 GLU 184 LYS 185 LEU 186 TYR 187 GLY 188 GLY 189 ALA 190 VAL 191 PRO 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 PDB 1EJ3 "Crystal Structure Of Aequorin" 100.00 191 100.00 100.00 2.23e-139 PDB 1UHH "Crystal Structure Of Cp-Aequorin" 100.00 191 97.38 97.38 4.21e-134 PDB 1UHI "Crystal Structure Of I-aequorin" 100.00 191 100.00 100.00 2.23e-139 PDB 1UHJ "Crystal Structure Of Br-Aequorin" 100.00 191 97.38 97.38 4.21e-134 PDB 1UHK "Crystal Structure Of N-Aequorin" 100.00 191 100.00 100.00 2.23e-139 DBJ BAC81729 "apoaequorin [Aequorea victoria]" 98.43 196 99.47 99.47 2.17e-136 DBJ BAC81731 "apoaequorin [Aequorea victoria]" 98.43 196 100.00 100.00 1.68e-137 DBJ BAC81732 "apoaequorin [Aequorea victoria]" 98.43 196 98.94 98.94 3.19e-135 GB AAA27717 "aequorin 2, partial [Aequorea victoria]" 92.67 177 99.44 100.00 1.10e-127 GB AAA27718 "aequorin 3, partial [Aequorea victoria]" 92.67 177 98.31 98.87 3.31e-125 GB AAA27719 "aequorin precursor [Aequorea victoria]" 98.43 196 100.00 100.00 1.68e-137 GB AAA27720 "aequorin [Aequorea victoria]" 98.43 196 100.00 100.00 1.68e-137 GB AAT11852 "aequorin [Aequorea victoria]" 100.00 199 98.95 99.48 1.37e-137 SP P02592 "RecName: Full=Aequorin-2; Flags: Precursor [Aequorea victoria]" 98.43 196 100.00 100.00 1.68e-137 stop_ save_ ############# # Ligands # ############# save_MG _Saveframe_category ligand _Mol_type non-polymer _Name_common "MG (MAGNESIUM ION)" _BMRB_code . _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 14 12:24:59 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_CZH _Saveframe_category ligand _Mol_type non-polymer _Name_common "CZH (C2-HYDROPEROXY-COELENTERAZINE)" _BMRB_code . _PDB_code CZH _Molecular_mass 455.462 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 10:28:56 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? O17 O17 O . 0 . ? O18 O18 O . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? O25 O25 O . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? O33 O33 O . 0 . ? O34 O34 O . 0 . ? H5 H5 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? H28 H28 H . 0 . ? H29 H29 H . 0 . ? H30 H30 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H34 H34 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 ? ? DOUB N1 C9 ? ? SING C2 C3 ? ? SING C2 C10 ? ? SING C2 O33 ? ? SING C3 N4 ? ? DOUB C3 O18 ? ? SING N4 C5 ? ? SING N4 C9 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 N7 ? ? SING C6 C19 ? ? DOUB N7 C8 ? ? SING C8 C9 ? ? SING C8 C26 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? DOUB C11 C12 ? ? SING C11 C16 ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C13 C14 ? ? SING C13 H13 ? ? SING C14 C15 ? ? SING C14 O17 ? ? DOUB C15 C16 ? ? SING C15 H15 ? ? SING C16 H16 ? ? SING O17 H17 ? ? DOUB C19 C20 ? ? SING C19 C24 ? ? SING C20 C21 ? ? SING C20 H20 ? ? DOUB C21 C22 ? ? SING C21 H21 ? ? SING C22 C23 ? ? SING C22 O25 ? ? DOUB C23 C24 ? ? SING C23 H23 ? ? SING C24 H24 ? ? SING O25 H25 ? ? SING C26 C27 ? ? SING C26 H261 ? ? SING C26 H262 ? ? DOUB C27 C28 ? ? SING C27 C32 ? ? SING C28 C29 ? ? SING C28 H28 ? ? DOUB C29 C30 ? ? SING C29 H29 ? ? SING C30 C31 ? ? SING C30 H30 ? ? DOUB C31 C32 ? ? SING C31 H31 ? ? SING C32 H32 ? ? SING O33 O34 ? ? SING O34 H34 ? ? 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 $aequorin-protein jellyfish 168712 Eukaryota Metazoa aequorea aequorea 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 $aequorin-protein '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 $aequorin-protein 0.8 mM '[U-13C; U-15N]' MES 10 mM [U-2H] EDTA 3 mM . KCl 100 mM . MgCl2 10 mM . DTT 10 mM [U-2H] D2O 10 % . H2O 90 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $aequorin-protein 0.2 mM [15N]-Met MES 10 mM [U-2H] EDTA 3 mM . KCl 100 mM . DTT 10 mM [U-2H] MgCl2 10 mM . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'data processing' stop_ _Details . save_ save_NMRview _Saveframe_category software _Name NMRView _Version . loop_ _Task 'data analysis' stop_ _Details . save_ save_kujira _Saveframe_category software _Name Kujira _Version . loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCOCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label . save_ save_CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CCONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label . save_ save_13C,_1H-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C, 1H-HSQC' _Sample_label . save_ save_15N,_1H-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N, 1H-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C, 1H-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N, 1H-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 240 . mM pH 6.6 0.1 pH temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.800 ppm at 293 K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name aequorin _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 ASN C C 175.13 0.3 1 2 . 2 ASN CA C 53.02 0.3 1 3 . 2 ASN CB C 38.934 0.3 1 4 . 3 SER H H 8.467 0.02 1 5 . 3 SER C C 173.499 0.3 1 6 . 3 SER CA C 58.713 0.3 1 7 . 3 SER CB C 63.985 0.3 1 8 . 3 SER N N 117.527 0.3 1 9 . 4 LYS H H 8.371 0.02 1 10 . 4 LYS C C 176.467 0.3 1 11 . 4 LYS CA C 56.678 0.3 1 12 . 4 LYS CB C 33.291 0.3 1 13 . 4 LYS N N 124.061 0.3 1 14 . 5 LEU H H 8.747 0.02 1 15 . 5 LEU C C 175.625 0.3 1 16 . 5 LEU CA C 54.53 0.3 1 17 . 5 LEU CB C 42.499 0.3 1 18 . 5 LEU N N 126.992 0.3 1 19 . 6 THR H H 7.508 0.02 1 20 . 6 THR C C 173.611 0.3 1 21 . 6 THR CA C 59.603 0.3 1 22 . 6 THR CB C 70.524 0.3 1 23 . 6 THR N N 110.956 0.3 1 24 . 7 SER H H 8.11 0.02 1 25 . 7 SER C C 172.769 0.3 1 26 . 7 SER CA C 57.452 0.3 1 27 . 7 SER CB C 64.548 0.3 1 28 . 7 SER N N 116.051 0.3 1 29 . 8 ASP H H 7.878 0.02 1 30 . 8 ASP C C 178.241 0.3 1 31 . 8 ASP CA C 52.692 0.3 1 32 . 8 ASP CB C 41.481 0.3 1 33 . 8 ASP N N 122.263 0.3 1 34 . 9 PHE H H 7.982 0.02 1 35 . 9 PHE C C 175.902 0.3 1 36 . 9 PHE CA C 56.758 0.3 1 37 . 9 PHE CB C 37.693 0.3 1 38 . 9 PHE N N 119.702 0.3 1 39 . 10 ASP H H 8.199 0.02 1 40 . 10 ASP C C 176.31 0.3 1 41 . 10 ASP CA C 53.735 0.3 1 42 . 10 ASP CB C 40.943 0.3 1 43 . 10 ASP N N 114.432 0.3 1 44 . 11 ASN H H 7.491 0.02 1 45 . 11 ASN C C 175.704 0.3 1 46 . 11 ASN CA C 50.911 0.3 1 47 . 11 ASN CB C 39.24 0.3 1 48 . 11 ASN N N 122.033 0.3 1 49 . 12 PRO C C 179.566 0.3 1 50 . 12 PRO CA C 64.786 0.3 1 51 . 12 PRO CB C 32.324 0.3 1 52 . 13 ARG H H 8.776 0.02 1 53 . 13 ARG C C 179.097 0.3 1 54 . 13 ARG CA C 58.823 0.3 1 55 . 13 ARG CB C 30.228 0.3 1 56 . 13 ARG N N 116.941 0.3 1 57 . 14 TRP H H 8.051 0.02 1 58 . 14 TRP C C 177.144 0.3 1 59 . 14 TRP CA C 63.049 0.3 1 60 . 14 TRP CB C 28.527 0.3 1 61 . 14 TRP N N 124.465 0.3 1 62 . 15 ILE H H 7.55 0.02 1 63 . 15 ILE C C 178.741 0.3 1 64 . 15 ILE CA C 64.785 0.3 1 65 . 15 ILE CB C 38.752 0.3 1 66 . 15 ILE N N 117.842 0.3 1 67 . 16 GLY H H 8.463 0.02 1 68 . 16 GLY C C 175.903 0.3 1 69 . 16 GLY CA C 46.66 0.3 1 70 . 16 GLY N N 128.848 0.3 1 71 . 17 ARG H H 7.423 0.02 1 72 . 17 ARG C C 177.309 0.3 1 73 . 17 ARG CA C 60.183 0.3 1 74 . 17 ARG CB C 30.371 0.3 1 75 . 17 ARG N N 126.425 0.3 1 76 . 18 HIS H H 7.032 0.02 1 77 . 18 HIS C C 177.709 0.3 1 78 . 18 HIS CA C 60.196 0.3 1 79 . 18 HIS CB C 30.741 0.3 1 80 . 18 HIS N N 115.278 0.3 1 81 . 19 LYS H H 9.199 0.02 1 82 . 19 LYS C C 178.334 0.3 1 83 . 19 LYS CA C 59.282 0.3 1 84 . 19 LYS CB C 31.718 0.3 1 85 . 19 LYS N N 125.404 0.3 1 86 . 20 HIS H H 7.912 0.02 1 87 . 20 HIS C C 179.088 0.3 1 88 . 20 HIS CA C 60.265 0.3 1 89 . 20 HIS CB C 30.299 0.3 1 90 . 20 HIS N N 118.236 0.3 1 91 . 21 MET H H 7.281 0.02 1 92 . 21 MET C C 177.917 0.3 1 93 . 21 MET CA C 55.597 0.3 1 94 . 21 MET CB C 27.811 0.3 1 95 . 21 MET N N 116.106 0.3 1 96 . 22 PHE H H 9.267 0.02 1 97 . 22 PHE C C 176.482 0.3 1 98 . 22 PHE CA C 62.575 0.3 1 99 . 22 PHE CB C 40.22 0.3 1 100 . 22 PHE N N 123.067 0.3 1 101 . 23 ASN H H 8.296 0.02 1 102 . 23 ASN C C 179.947 0.3 1 103 . 23 ASN CA C 56.03 0.3 1 104 . 23 ASN CB C 37.794 0.3 1 105 . 23 ASN N N 115.148 0.3 1 106 . 24 PHE H H 7.782 0.02 1 107 . 24 PHE C C 176.789 0.3 1 108 . 24 PHE CA C 58.732 0.3 1 109 . 24 PHE CB C 38.253 0.3 1 110 . 24 PHE N N 121.867 0.3 1 111 . 25 LEU H H 8.032 0.02 1 112 . 25 LEU C C 177.934 0.3 1 113 . 25 LEU CA C 55.732 0.3 1 114 . 25 LEU CB C 41.976 0.3 1 115 . 25 LEU N N 120.283 0.3 1 116 . 26 ASP H H 7.545 0.02 1 117 . 26 ASP C C 178.388 0.3 1 118 . 26 ASP CA C 51.729 0.3 1 119 . 26 ASP CB C 39.086 0.3 1 120 . 26 ASP N N 120.874 0.3 1 121 . 27 VAL H H 7.86 0.02 1 122 . 27 VAL C C 176.146 0.3 1 123 . 27 VAL CA C 65.018 0.3 1 124 . 27 VAL CB C 31.39 0.3 1 125 . 27 VAL N N 122.791 0.3 1 126 . 28 ASN H H 7.464 0.02 1 127 . 28 ASN C C 174.497 0.3 1 128 . 28 ASN CA C 51.529 0.3 1 129 . 28 ASN CB C 35.973 0.3 1 130 . 28 ASN N N 112.752 0.3 1 131 . 29 HIS H H 8.044 0.02 1 132 . 29 HIS C C 173.95 0.3 1 133 . 29 HIS CA C 55.786 0.3 1 134 . 29 HIS CB C 26.421 0.3 1 135 . 29 HIS N N 115.102 0.3 1 136 . 30 ASN H H 8.3 0.02 1 137 . 30 ASN C C 176.17 0.3 1 138 . 30 ASN CA C 51.226 0.3 1 139 . 30 ASN CB C 38.927 0.3 1 140 . 30 ASN N N 116.008 0.3 1 141 . 31 GLY H H 10.722 0.02 1 142 . 31 GLY C C 173.377 0.3 1 143 . 31 GLY CA C 45.589 0.3 1 144 . 31 GLY N N 114.048 0.3 1 145 . 32 LYS H H 7.127 0.02 1 146 . 32 LYS C C 174.193 0.3 1 147 . 32 LYS CA C 54.196 0.3 1 148 . 32 LYS CB C 38.448 0.3 1 149 . 32 LYS N N 114.124 0.3 1 150 . 33 ILE H H 8.951 0.02 1 151 . 33 ILE C C 173.88 0.3 1 152 . 33 ILE CA C 60.109 0.3 1 153 . 33 ILE CB C 43.162 0.3 1 154 . 33 ILE N N 119.763 0.3 1 155 . 34 SER H H 7.881 0.02 1 156 . 34 SER C C 176.536 0.3 1 157 . 34 SER CA C 55.443 0.3 1 158 . 34 SER CB C 69.33 0.3 1 159 . 34 SER N N 114.494 0.3 1 160 . 35 LEU H H 7.413 0.02 1 161 . 35 LEU C C 177.457 0.3 1 162 . 35 LEU CA C 57.627 0.3 1 163 . 35 LEU CB C 41.762 0.3 1 164 . 35 LEU N N 120.739 0.3 1 165 . 36 ASP H H 9.308 0.02 1 166 . 36 ASP C C 178.785 0.3 1 167 . 36 ASP CA C 56.542 0.3 1 168 . 36 ASP CB C 39.975 0.3 1 169 . 36 ASP N N 113.837 0.3 1 170 . 37 GLU H H 7.642 0.02 1 171 . 37 GLU C C 180.148 0.3 1 172 . 37 GLU CA C 58.44 0.3 1 173 . 37 GLU CB C 29.596 0.3 1 174 . 37 GLU N N 116.807 0.3 1 175 . 38 MET H H 7.743 0.02 1 176 . 38 MET C C 178.628 0.3 1 177 . 38 MET CA C 57.39 0.3 1 178 . 38 MET CB C 35.282 0.3 1 179 . 38 MET N N 119.618 0.3 1 180 . 39 VAL H H 8.24 0.02 1 181 . 39 VAL C C 178.563 0.3 1 182 . 39 VAL CA C 66.358 0.3 1 183 . 39 VAL CB C 31.835 0.3 1 184 . 39 VAL N N 116.699 0.3 1 185 . 40 TYR H H 8.238 0.02 1 186 . 40 TYR C C 177.954 0.3 1 187 . 40 TYR CA C 61.69 0.3 1 188 . 40 TYR CB C 38.053 0.3 1 189 . 40 TYR N N 122.963 0.3 1 190 . 41 LYS H H 7.948 0.02 1 191 . 41 LYS C C 177.978 0.3 1 192 . 41 LYS CA C 59.467 0.3 1 193 . 41 LYS CB C 32.845 0.3 1 194 . 41 LYS N N 120.914 0.3 1 195 . 42 ALA H H 8.406 0.02 1 196 . 42 ALA C C 178.698 0.3 1 197 . 42 ALA CA C 56.135 0.3 1 198 . 42 ALA CB C 20.121 0.3 1 199 . 42 ALA N N 118.261 0.3 1 200 . 43 SER H H 8.144 0.02 1 201 . 43 SER C C 178.539 0.3 1 202 . 43 SER CA C 62.053 0.3 1 203 . 43 SER CB C 62.921 0.3 1 204 . 43 SER N N 112.767 0.3 1 205 . 44 ASP H H 8.237 0.02 1 206 . 44 ASP C C 178.995 0.3 1 207 . 44 ASP CA C 57.439 0.3 1 208 . 44 ASP CB C 41.7 0.3 1 209 . 44 ASP N N 122.72 0.3 1 210 . 45 ILE H H 8.232 0.02 1 211 . 45 ILE C C 179.679 0.3 1 212 . 45 ILE CA C 65.664 0.3 1 213 . 45 ILE CB C 39.323 0.3 1 214 . 45 ILE N N 115.147 0.3 1 215 . 46 VAL H H 7.929 0.02 1 216 . 46 VAL C C 176.971 0.3 1 217 . 46 VAL CA C 65.401 0.3 1 218 . 46 VAL CB C 31.168 0.3 1 219 . 46 VAL N N 109.613 0.3 1 220 . 47 ILE H H 8.784 0.02 1 221 . 47 ILE C C 178.238 0.3 1 222 . 47 ILE CA C 65.286 0.3 1 223 . 47 ILE CB C 37.987 0.3 1 224 . 47 ILE N N 120.391 0.3 1 225 . 48 ASN H H 7.422 0.02 1 226 . 48 ASN C C 176.042 0.3 1 227 . 48 ASN CA C 55.242 0.3 1 228 . 48 ASN CB C 41.002 0.3 1 229 . 48 ASN N N 113.376 0.3 1 230 . 49 ASN H H 7.425 0.02 1 231 . 49 ASN C C 177.165 0.3 1 232 . 49 ASN CA C 54.682 0.3 1 233 . 49 ASN CB C 42.609 0.3 1 234 . 49 ASN N N 113.218 0.3 1 235 . 50 LEU H H 6.941 0.02 1 236 . 50 LEU C C 177.227 0.3 1 237 . 50 LEU CA C 54.547 0.3 1 238 . 50 LEU CB C 42.658 0.3 1 239 . 50 LEU N N 114.561 0.3 1 240 . 51 GLY H H 7.605 0.02 1 241 . 51 GLY C C 174.94 0.3 1 242 . 51 GLY CA C 47.149 0.3 1 243 . 51 GLY N N 107.726 0.3 1 244 . 52 ALA H H 8.442 0.02 1 245 . 52 ALA C C 178.073 0.3 1 246 . 52 ALA CA C 52.524 0.3 1 247 . 52 ALA CB C 20.05 0.3 1 248 . 52 ALA N N 120.661 0.3 1 249 . 53 THR H H 8.712 0.02 1 250 . 53 THR C C 173.722 0.3 1 251 . 53 THR CA C 60.447 0.3 1 252 . 53 THR CB C 68.215 0.3 1 253 . 53 THR N N 113.315 0.3 1 254 . 54 PRO C C 180.155 0.3 1 255 . 54 PRO CA C 66.175 0.3 1 256 . 54 PRO CB C 31.579 0.3 1 257 . 55 GLU H H 8.934 0.02 1 258 . 55 GLU C C 179.98 0.3 1 259 . 55 GLU CA C 60.36 0.3 1 260 . 55 GLU CB C 28.99 0.3 1 261 . 55 GLU N N 118.288 0.3 1 262 . 56 GLN H H 7.801 0.02 1 263 . 56 GLN C C 180.883 0.3 1 264 . 56 GLN CA C 58.339 0.3 1 265 . 56 GLN CB C 29.531 0.3 1 266 . 56 GLN N N 119.618 0.3 1 267 . 57 ALA H H 9.25 0.02 1 268 . 57 ALA C C 179.557 0.3 1 269 . 57 ALA CA C 55.407 0.3 1 270 . 57 ALA CB C 18.154 0.3 1 271 . 57 ALA N N 122.982 0.3 1 272 . 58 LYS H H 8.115 0.02 1 273 . 58 LYS C C 177.24 0.3 1 274 . 58 LYS CA C 59.206 0.3 1 275 . 58 LYS CB C 32.14 0.3 1 276 . 58 LYS N N 121.973 0.3 1 277 . 59 ARG H H 7.61 0.02 1 278 . 59 ARG C C 179.523 0.3 1 279 . 59 ARG CA C 59.369 0.3 1 280 . 59 ARG CB C 30.181 0.3 1 281 . 59 ARG N N 119.209 0.3 1 282 . 60 HIS H H 8.05 0.02 1 283 . 60 HIS C C 174.592 0.3 1 284 . 60 HIS CA C 61.515 0.3 1 285 . 60 HIS CB C 28.891 0.3 1 286 . 60 HIS N N 118.057 0.3 1 287 . 61 LYS H H 8.64 0.02 1 288 . 61 LYS C C 177.986 0.3 1 289 . 61 LYS CA C 60.678 0.3 1 290 . 61 LYS CB C 31.67 0.3 1 291 . 61 LYS N N 122.955 0.3 1 292 . 62 ASP H H 8.489 0.02 1 293 . 62 ASP C C 178.845 0.3 1 294 . 62 ASP CA C 57.122 0.3 1 295 . 62 ASP CB C 39.696 0.3 1 296 . 62 ASP N N 118.807 0.3 1 297 . 63 ALA H H 7.384 0.02 1 298 . 63 ALA C C 179.947 0.3 1 299 . 63 ALA CA C 54.512 0.3 1 300 . 63 ALA CB C 18.026 0.3 1 301 . 63 ALA N N 121.924 0.3 1 302 . 64 VAL H H 7.761 0.02 1 303 . 64 VAL C C 177.144 0.3 1 304 . 64 VAL CA C 66.81 0.3 1 305 . 64 VAL CB C 31.487 0.3 1 306 . 64 VAL N N 121.909 0.3 1 307 . 65 GLU H H 8.84 0.02 1 308 . 65 GLU C C 179.427 0.3 1 309 . 65 GLU CA C 59.355 0.3 1 310 . 65 GLU CB C 31.023 0.3 1 311 . 65 GLU N N 120.25 0.3 1 312 . 66 ALA H H 7.742 0.02 1 313 . 66 ALA C C 179.531 0.3 1 314 . 66 ALA CA C 54.699 0.3 1 315 . 66 ALA CB C 18.999 0.3 1 316 . 66 ALA N N 120.402 0.3 1 317 . 67 PHE H H 7.818 0.02 1 318 . 67 PHE C C 174.836 0.3 1 319 . 67 PHE CA C 62.514 0.3 1 320 . 67 PHE CB C 39.333 0.3 1 321 . 67 PHE N N 120.061 0.3 1 322 . 68 PHE H H 7.825 0.02 1 323 . 68 PHE C C 180.096 0.3 1 324 . 68 PHE CA C 62.451 0.3 1 325 . 68 PHE CB C 37.849 0.3 1 326 . 68 PHE N N 112.984 0.3 1 327 . 69 GLY H H 8.125 0.02 1 328 . 69 GLY C C 178.351 0.3 1 329 . 69 GLY CA C 46.205 0.3 1 330 . 69 GLY N N 110.381 0.3 1 331 . 70 GLY H H 7.732 0.02 1 332 . 70 GLY C C 174.019 0.3 1 333 . 70 GLY CA C 46.187 0.3 1 334 . 70 GLY N N 113.094 0.3 1 335 . 71 ALA H H 6.671 0.02 1 336 . 71 ALA C C 175.937 0.3 1 337 . 71 ALA CA C 50.376 0.3 1 338 . 71 ALA CB C 16.395 0.3 1 339 . 71 ALA N N 121.097 0.3 1 340 . 72 GLY H H 7.517 0.02 1 341 . 72 GLY C C 174.966 0.3 1 342 . 72 GLY CA C 45.353 0.3 1 343 . 72 GLY N N 130.374 0.3 1 344 . 73 MET H H 7.458 0.02 1 345 . 73 MET C C 174.61 0.3 1 346 . 73 MET CA C 57.36 0.3 1 347 . 73 MET CB C 33.277 0.3 1 348 . 73 MET N N 119.307 0.3 1 349 . 74 LYS H H 9.17 0.02 1 350 . 74 LYS C C 175.929 0.3 1 351 . 74 LYS CA C 55.318 0.3 1 352 . 74 LYS CB C 38.03 0.3 1 353 . 74 LYS N N 120.582 0.3 1 354 . 75 TYR H H 8.477 0.02 1 355 . 75 TYR C C 178.446 0.3 1 356 . 75 TYR CA C 59.94 0.3 1 357 . 75 TYR CB C 37.747 0.3 1 358 . 75 TYR N N 121.887 0.3 1 359 . 76 GLY H H 11.115 0.02 1 360 . 76 GLY C C 173.727 0.3 1 361 . 76 GLY CA C 45.709 0.3 1 362 . 76 GLY N N 113.39 0.3 1 363 . 77 VAL H H 7.554 0.02 1 364 . 77 VAL C C 175.043 0.3 1 365 . 77 VAL CA C 61.086 0.3 1 366 . 77 VAL CB C 34.627 0.3 1 367 . 77 VAL N N 120.382 0.3 1 368 . 78 GLU H H 8.663 0.02 1 369 . 78 GLU C C 175.174 0.3 1 370 . 78 GLU CA C 55.844 0.3 1 371 . 78 GLU CB C 30.558 0.3 1 372 . 78 GLU N N 125.69 0.3 1 373 . 79 THR H H 9.451 0.02 1 374 . 79 THR C C 173.675 0.3 1 375 . 79 THR CA C 64.269 0.3 1 376 . 79 THR CB C 70.678 0.3 1 377 . 79 THR N N 126.439 0.3 1 378 . 80 ASP H H 8.307 0.02 1 379 . 80 ASP C C 174.714 0.3 1 380 . 80 ASP CA C 51.782 0.3 1 381 . 80 ASP CB C 41.711 0.3 1 382 . 80 ASP N N 126.201 0.3 1 383 . 81 TRP H H 8.669 0.02 1 384 . 81 TRP C C 173.322 0.3 1 385 . 81 TRP CA C 60.912 0.3 1 386 . 81 TRP CB C 26.281 0.3 1 387 . 81 TRP N N 117.873 0.3 1 388 . 82 PRO C C 179.514 0.3 1 389 . 82 PRO CA C 65.805 0.3 1 390 . 82 PRO CB C 30.555 0.3 1 391 . 83 ALA H H 7.392 0.02 1 392 . 83 ALA C C 180.72 0.3 1 393 . 83 ALA CA C 54.463 0.3 1 394 . 83 ALA CB C 19.078 0.3 1 395 . 83 ALA N N 117.546 0.3 1 396 . 84 TYR H H 8.84 0.02 1 397 . 84 TYR C C 177.092 0.3 1 398 . 84 TYR CA C 61.841 0.3 1 399 . 84 TYR CB C 39.79 0.3 1 400 . 84 TYR N N 124.933 0.3 1 401 . 85 ILE H H 8.107 0.02 1 402 . 85 ILE C C 177.031 0.3 1 403 . 85 ILE CA C 59.632 0.3 1 404 . 85 ILE CB C 37.299 0.3 1 405 . 85 ILE N N 118.515 0.3 1 406 . 86 GLU H H 7.001 0.02 1 407 . 86 GLU C C 180.269 0.3 1 408 . 86 GLU CA C 59.199 0.3 1 409 . 86 GLU CB C 29.137 0.3 1 410 . 86 GLU N N 121.5 0.3 1 411 . 87 GLY H H 7.997 0.02 1 412 . 87 GLY C C 177.019 0.3 1 413 . 87 GLY CA C 46.762 0.3 1 414 . 87 GLY N N 109.492 0.3 1 415 . 88 TRP H H 8.386 0.02 1 416 . 88 TRP C C 178.457 0.3 1 417 . 88 TRP CA C 62.943 0.3 1 418 . 88 TRP CB C 35.698 0.3 1 419 . 88 TRP N N 123.64 0.3 1 420 . 89 LYS H H 7.497 0.02 1 421 . 89 LYS C C 178.984 0.3 1 422 . 89 LYS CA C 59.429 0.3 1 423 . 89 LYS CB C 32.222 0.3 1 424 . 89 LYS N N 118.656 0.3 1 425 . 90 LYS H H 6.83 0.02 1 426 . 90 LYS C C 177.344 0.3 1 427 . 90 LYS CA C 58.289 0.3 1 428 . 90 LYS CB C 31.624 0.3 1 429 . 90 LYS N N 121.286 0.3 1 430 . 91 LEU H H 8.001 0.02 1 431 . 91 LEU C C 177.335 0.3 1 432 . 91 LEU CA C 58.026 0.3 1 433 . 91 LEU CB C 41.028 0.3 1 434 . 91 LEU N N 120.688 0.3 1 435 . 92 ALA H H 8.353 0.02 1 436 . 92 ALA C C 178.871 0.3 1 437 . 92 ALA CA C 55.266 0.3 1 438 . 92 ALA CB C 18.831 0.3 1 439 . 92 ALA N N 117.427 0.3 1 440 . 93 THR H H 7.635 0.02 1 441 . 93 THR C C 176.464 0.3 1 442 . 93 THR CA C 67.533 0.3 1 443 . 93 THR CB C 68.937 0.3 1 444 . 93 THR N N 113.004 0.3 1 445 . 94 ASP H H 8.523 0.02 1 446 . 94 ASP C C 179.539 0.3 1 447 . 94 ASP CA C 57.502 0.3 1 448 . 94 ASP CB C 40.259 0.3 1 449 . 94 ASP N N 123.973 0.3 1 450 . 95 GLU H H 8.796 0.02 1 451 . 95 GLU C C 178.967 0.3 1 452 . 95 GLU CA C 58.77 0.3 1 453 . 95 GLU CB C 32.751 0.3 1 454 . 95 GLU N N 121.469 0.3 1 455 . 96 LEU H H 8.106 0.02 1 456 . 96 LEU C C 180.364 0.3 1 457 . 96 LEU CA C 57.752 0.3 1 458 . 96 LEU CB C 40.847 0.3 1 459 . 96 LEU N N 118.924 0.3 1 460 . 97 GLU H H 7.911 0.02 1 461 . 97 GLU C C 179.053 0.3 1 462 . 97 GLU CA C 59.445 0.3 1 463 . 97 GLU CB C 29.199 0.3 1 464 . 97 GLU N N 121.691 0.3 1 465 . 98 LYS H H 7.864 0.02 1 466 . 98 LYS C C 179.055 0.3 1 467 . 98 LYS CA C 60.621 0.3 1 468 . 98 LYS CB C 32.561 0.3 1 469 . 98 LYS N N 119.953 0.3 1 470 . 99 TYR H H 8.704 0.02 1 471 . 99 TYR C C 180.19 0.3 1 472 . 99 TYR CA C 61.467 0.3 1 473 . 99 TYR CB C 38.907 0.3 1 474 . 99 TYR N N 120.033 0.3 1 475 . 100 ALA H H 8.079 0.02 1 476 . 100 ALA C C 178.776 0.3 1 477 . 100 ALA CA C 54.631 0.3 1 478 . 100 ALA CB C 18.433 0.3 1 479 . 100 ALA N N 121.019 0.3 1 480 . 101 LYS H H 7.474 0.02 1 481 . 101 LYS C C 175.591 0.3 1 482 . 101 LYS CA C 55.732 0.3 1 483 . 101 LYS CB C 32.842 0.3 1 484 . 101 LYS N N 116.131 0.3 1 485 . 102 ASN H H 7.893 0.02 1 486 . 102 ASN C C 174.245 0.3 1 487 . 102 ASN CA C 54.352 0.3 1 488 . 102 ASN CB C 37.145 0.3 1 489 . 102 ASN N N 115.54 0.3 1 490 . 103 GLU H H 8.223 0.02 1 491 . 103 GLU C C 174.574 0.3 1 492 . 103 GLU CA C 53.262 0.3 1 493 . 103 GLU CB C 30.392 0.3 1 494 . 103 GLU N N 119.839 0.3 1 495 . 104 PRO C C 176.603 0.3 1 496 . 104 PRO CA C 63.921 0.3 1 497 . 104 PRO CB C 31.771 0.3 1 498 . 105 THR H H 7.645 0.02 1 499 . 105 THR C C 175.444 0.3 1 500 . 105 THR CA C 60.589 0.3 1 501 . 105 THR CB C 70.637 0.3 1 502 . 105 THR N N 113.66 0.3 1 503 . 106 LEU H H 12.292 0.02 1 504 . 106 LEU C C 179.376 0.3 1 505 . 106 LEU CA C 58.05 0.3 1 506 . 106 LEU CB C 41.573 0.3 1 507 . 106 LEU N N 126.234 0.3 1 508 . 107 ILE H H 9.602 0.02 1 509 . 107 ILE C C 179.696 0.3 1 510 . 107 ILE CA C 61.765 0.3 1 511 . 107 ILE CB C 38.032 0.3 1 512 . 107 ILE N N 119.645 0.3 1 513 . 108 ARG H H 8.128 0.02 1 514 . 108 ARG C C 175.964 0.3 1 515 . 108 ARG CA C 58.842 0.3 1 516 . 108 ARG CB C 28.995 0.3 1 517 . 108 ARG N N 105.485 0.3 1 518 . 109 ILE H H 8.313 0.02 1 519 . 109 ILE C C 179.322 0.3 1 520 . 109 ILE CA C 65.265 0.3 1 521 . 109 ILE CB C 37.654 0.3 1 522 . 109 ILE N N 121.482 0.3 1 523 . 110 TRP H H 8.239 0.02 1 524 . 110 TRP C C 177.24 0.3 1 525 . 110 TRP CA C 58.529 0.3 1 526 . 110 TRP CB C 29.184 0.3 1 527 . 110 TRP N N 120.032 0.3 1 528 . 111 GLY H H 7.798 0.02 1 529 . 111 GLY C C 174.584 0.3 1 530 . 111 GLY CA C 47.711 0.3 1 531 . 111 GLY N N 107.402 0.3 1 532 . 112 ASP H H 9.132 0.02 1 533 . 112 ASP C C 179.149 0.3 1 534 . 112 ASP CA C 58.106 0.3 1 535 . 112 ASP CB C 40.957 0.3 1 536 . 112 ASP N N 121.821 0.3 1 537 . 113 ALA H H 7.886 0.02 1 538 . 113 ALA C C 180.338 0.3 1 539 . 113 ALA CA C 54.862 0.3 1 540 . 113 ALA CB C 18.858 0.3 1 541 . 113 ALA N N 120.694 0.3 1 542 . 114 LEU H H 8.93 0.02 1 543 . 114 LEU C C 179.349 0.3 1 544 . 114 LEU CA C 57.187 0.3 1 545 . 114 LEU CB C 42.329 0.3 1 546 . 114 LEU N N 119.015 0.3 1 547 . 115 PHE H H 9.943 0.02 1 548 . 115 PHE C C 177.361 0.3 1 549 . 115 PHE CA C 61.628 0.3 1 550 . 115 PHE CB C 36.798 0.3 1 551 . 115 PHE N N 122.08 0.3 1 552 . 116 ASP H H 7.505 0.02 1 553 . 116 ASP C C 176.794 0.3 1 554 . 116 ASP CA C 57.939 0.3 1 555 . 116 ASP CB C 42.307 0.3 1 556 . 116 ASP N N 115.338 0.3 1 557 . 117 ILE H H 6.945 0.02 1 558 . 117 ILE C C 176.849 0.3 1 559 . 117 ILE CA C 63.735 0.3 1 560 . 117 ILE CB C 39.695 0.3 1 561 . 117 ILE N N 113.669 0.3 1 562 . 118 VAL H H 7.768 0.02 1 563 . 118 VAL C C 175.338 0.3 1 564 . 118 VAL CA C 63.786 0.3 1 565 . 118 VAL CB C 33.492 0.3 1 566 . 118 VAL N N 114.17 0.3 1 567 . 119 ASP H H 8.256 0.02 1 568 . 119 ASP C C 178.377 0.3 1 569 . 119 ASP CA C 52.802 0.3 1 570 . 119 ASP CB C 40.752 0.3 1 571 . 119 ASP N N 117.14 0.3 1 572 . 120 LYS H H 8.586 0.02 1 573 . 120 LYS C C 177.882 0.3 1 574 . 120 LYS CA C 58.107 0.3 1 575 . 120 LYS CB C 31.228 0.3 1 576 . 120 LYS N N 127.041 0.3 1 577 . 121 ASP H H 8.069 0.02 1 578 . 121 ASP C C 175.278 0.3 1 579 . 121 ASP CA C 52.884 0.3 1 580 . 121 ASP CB C 38.856 0.3 1 581 . 121 ASP N N 115.326 0.3 1 582 . 122 GLN H H 7.624 0.02 1 583 . 122 GLN C C 174.879 0.3 1 584 . 122 GLN CA C 57.33 0.3 1 585 . 122 GLN CB C 26.73 0.3 1 586 . 122 GLN N N 113.967 0.3 1 587 . 123 ASN H H 9.103 0.02 1 588 . 123 ASN C C 176.45 0.3 1 589 . 123 ASN CA C 51.614 0.3 1 590 . 123 ASN CB C 38.538 0.3 1 591 . 123 ASN N N 117.276 0.3 1 592 . 124 GLY H H 9.502 0.02 1 593 . 124 GLY C C 172.843 0.3 1 594 . 124 GLY CA C 46.234 0.3 1 595 . 124 GLY N N 112.901 0.3 1 596 . 125 ALA H H 7.849 0.02 1 597 . 125 ALA C C 175.565 0.3 1 598 . 125 ALA CA C 51.467 0.3 1 599 . 125 ALA CB C 22.635 0.3 1 600 . 125 ALA N N 121.159 0.3 1 601 . 126 ILE H H 8.949 0.02 1 602 . 126 ILE C C 175.494 0.3 1 603 . 126 ILE CA C 59.391 0.3 1 604 . 126 ILE CB C 40.983 0.3 1 605 . 126 ILE N N 118.873 0.3 1 606 . 127 THR H H 8.973 0.02 1 607 . 127 THR C C 175.538 0.3 1 608 . 127 THR CA C 59.959 0.3 1 609 . 127 THR CB C 71.744 0.3 1 610 . 127 THR N N 112.708 0.3 1 611 . 128 LEU H H 9.026 0.02 1 612 . 128 LEU C C 178.89 0.3 1 613 . 128 LEU CA C 58.091 0.3 1 614 . 128 LEU CB C 40.429 0.3 1 615 . 128 LEU N N 122.97 0.3 1 616 . 129 ASP H H 8.246 0.02 1 617 . 129 ASP C C 179.635 0.3 1 618 . 129 ASP CA C 57.686 0.3 1 619 . 129 ASP CB C 40.323 0.3 1 620 . 129 ASP N N 117.445 0.3 1 621 . 130 GLU H H 7.806 0.02 1 622 . 130 GLU C C 178.163 0.3 1 623 . 130 GLU CA C 59.252 0.3 1 624 . 130 GLU CB C 29.133 0.3 1 625 . 130 GLU N N 123.956 0.3 1 626 . 131 TRP H H 8.555 0.02 1 627 . 131 TRP C C 179.61 0.3 1 628 . 131 TRP CA C 58.81 0.3 1 629 . 131 TRP CB C 31.874 0.3 1 630 . 131 TRP N N 121.664 0.3 1 631 . 132 LYS H H 9.048 0.02 1 632 . 132 LYS C C 177.676 0.3 1 633 . 132 LYS CA C 59.439 0.3 1 634 . 132 LYS CB C 32.939 0.3 1 635 . 132 LYS N N 121.149 0.3 1 636 . 133 ALA H H 7.8 0.02 1 637 . 133 ALA C C 181.491 0.3 1 638 . 133 ALA CA C 55.049 0.3 1 639 . 133 ALA CB C 17.809 0.3 1 640 . 133 ALA N N 119.862 0.3 1 641 . 134 TYR H H 8.228 0.02 1 642 . 134 TYR C C 176.05 0.3 1 643 . 134 TYR CA C 62.388 0.3 1 644 . 134 TYR CB C 37.933 0.3 1 645 . 134 TYR N N 116.281 0.3 1 646 . 135 THR H H 8.047 0.02 1 647 . 135 THR C C 177.989 0.3 1 648 . 135 THR CA C 65.908 0.3 1 649 . 135 THR CB C 68.425 0.3 1 650 . 135 THR N N 108.937 0.3 1 651 . 136 LYS H H 7.918 0.02 1 652 . 136 LYS C C 179.93 0.3 1 653 . 136 LYS CA C 58.619 0.3 1 654 . 136 LYS CB C 32.047 0.3 1 655 . 136 LYS N N 122.071 0.3 1 656 . 137 ALA H H 7.323 0.02 1 657 . 137 ALA C C 179.548 0.3 1 658 . 137 ALA CA C 54.631 0.3 1 659 . 137 ALA CB C 18.296 0.3 1 660 . 137 ALA N N 122.477 0.3 1 661 . 138 ALA H H 8.431 0.02 1 662 . 138 ALA C C 177.257 0.3 1 663 . 138 ALA CA C 52.935 0.3 1 664 . 138 ALA CB C 19.298 0.3 1 665 . 138 ALA N N 116.271 0.3 1 666 . 139 GLY H H 7.675 0.02 1 667 . 139 GLY C C 173.195 0.3 1 668 . 139 GLY CA C 45.088 0.3 1 669 . 139 GLY N N 106.442 0.3 1 670 . 140 ILE H H 6.924 0.02 1 671 . 140 ILE C C 173.264 0.3 1 672 . 140 ILE CA C 62.91 0.3 1 673 . 140 ILE CB C 40.839 0.3 1 674 . 140 ILE N N 117.851 0.3 1 675 . 141 ILE H H 6.381 0.02 1 676 . 141 ILE C C 175.104 0.3 1 677 . 141 ILE CA C 61.458 0.3 1 678 . 141 ILE CB C 41.002 0.3 1 679 . 141 ILE N N 114.634 0.3 1 680 . 142 GLN H H 8.386 0.02 1 681 . 142 GLN C C 175.875 0.3 1 682 . 142 GLN CA C 56.478 0.3 1 683 . 142 GLN CB C 30.515 0.3 1 684 . 142 GLN N N 123.44 0.3 1 685 . 143 SER H H 8.578 0.02 1 686 . 143 SER C C 175.252 0.3 1 687 . 143 SER CA C 56.971 0.3 1 688 . 143 SER CB C 64.103 0.3 1 689 . 143 SER N N 116.991 0.3 1 690 . 144 SER H H 8.991 0.02 1 691 . 144 SER C C 175.91 0.3 1 692 . 144 SER CA C 62.766 0.3 1 693 . 144 SER CB C 64.13 0.3 1 694 . 144 SER N N 122.272 0.3 1 695 . 145 GLU H H 8.941 0.02 1 696 . 145 GLU C C 179.089 0.3 1 697 . 145 GLU CA C 59.712 0.3 1 698 . 145 GLU CB C 28.616 0.3 1 699 . 145 GLU N N 120.269 0.3 1 700 . 146 ASP H H 7.623 0.02 1 701 . 146 ASP C C 178.185 0.3 1 702 . 146 ASP CA C 58.154 0.3 1 703 . 146 ASP CB C 41.262 0.3 1 704 . 146 ASP N N 120.118 0.3 1 705 . 147 CYS H H 7.067 0.02 1 706 . 147 CYS C C 176.654 0.3 1 707 . 147 CYS CA C 62.958 0.3 1 708 . 147 CYS CB C 28.247 0.3 1 709 . 147 CYS N N 116.216 0.3 1 710 . 148 GLU H H 7.675 0.02 1 711 . 148 GLU C C 180.028 0.3 1 712 . 148 GLU CA C 59.123 0.3 1 713 . 148 GLU CB C 28.542 0.3 1 714 . 148 GLU N N 115.945 0.3 1 715 . 149 GLU H H 7.609 0.02 1 716 . 149 GLU C C 178.011 0.3 1 717 . 149 GLU CA C 59.159 0.3 1 718 . 149 GLU CB C 28.648 0.3 1 719 . 149 GLU N N 121.632 0.3 1 720 . 150 THR H H 7.712 0.02 1 721 . 150 THR C C 176.302 0.3 1 722 . 150 THR CA C 66.26 0.3 1 723 . 150 THR CB C 69.542 0.3 1 724 . 150 THR N N 115.7 0.3 1 725 . 151 PHE H H 7.079 0.02 1 726 . 151 PHE CA C 61.46 0.3 1 727 . 151 PHE CB C 38.338 0.3 1 728 . 151 PHE N N 119.982 0.3 1 729 . 152 ARG H H 7.693 0.02 1 730 . 152 ARG CA C 59.217 0.3 1 731 . 152 ARG CB C 30.816 0.3 1 732 . 152 ARG N N 119.477 0.3 1 733 . 154 CYS H H 7.219 0.02 1 734 . 154 CYS CA C 60.386 0.3 1 735 . 154 CYS CB C 28.917 0.3 1 736 . 154 CYS N N 115.103 0.3 1 737 . 156 ILE C C 175.927 0.3 1 738 . 156 ILE CA C 58.648 0.3 1 739 . 156 ILE CB C 38.191 0.3 1 740 . 157 ASP H H 8.463 0.02 1 741 . 157 ASP C C 177.573 0.3 1 742 . 157 ASP CA C 54.08 0.3 1 743 . 157 ASP CB C 41.988 0.3 1 744 . 157 ASP N N 125.454 0.3 1 745 . 158 GLU H H 8.772 0.02 1 746 . 158 GLU C C 177.448 0.3 1 747 . 158 GLU CA C 59.327 0.3 1 748 . 158 GLU CB C 28.973 0.3 1 749 . 158 GLU N N 119.687 0.3 1 750 . 159 SER H H 8.532 0.02 1 751 . 159 SER C C 174.935 0.3 1 752 . 159 SER CA C 58.828 0.3 1 753 . 159 SER CB C 63.88 0.3 1 754 . 159 SER N N 115.624 0.3 1 755 . 160 GLY H H 8.337 0.02 1 756 . 160 GLY C C 172.93 0.3 1 757 . 160 GLY CA C 44.871 0.3 1 758 . 160 GLY N N 111.312 0.3 1 759 . 161 GLN H H 8.042 0.02 1 760 . 161 GLN C C 173.727 0.3 1 761 . 161 GLN CA C 54.742 0.3 1 762 . 161 GLN CB C 31.667 0.3 1 763 . 161 GLN N N 116.742 0.3 1 764 . 162 LEU H H 9.155 0.02 1 765 . 162 LEU C C 174.836 0.3 1 766 . 162 LEU CA C 53.637 0.3 1 767 . 162 LEU CB C 44.813 0.3 1 768 . 162 LEU N N 125.235 0.3 1 769 . 163 ASP H H 8.508 0.02 1 770 . 163 ASP C C 176.155 0.3 1 771 . 163 ASP CA C 52.658 0.3 1 772 . 163 ASP CB C 43.286 0.3 1 773 . 163 ASP N N 126.329 0.3 1 774 . 164 VAL H H 8.035 0.02 1 775 . 164 VAL C C 178.118 0.3 1 776 . 164 VAL CA C 64.629 0.3 1 777 . 164 VAL CB C 31.56 0.3 1 778 . 164 VAL N N 120.116 0.3 1 779 . 165 ASP H H 8.586 0.02 1 780 . 165 ASP C C 178.145 0.3 1 781 . 165 ASP CA C 58.142 0.3 1 782 . 165 ASP CB C 41 0.3 1 783 . 165 ASP N N 127.913 0.3 1 784 . 166 GLU H H 8.132 0.02 1 785 . 166 GLU C C 178.329 0.3 1 786 . 166 GLU CA C 58.286 0.3 1 787 . 166 GLU CB C 28.736 0.3 1 788 . 166 GLU N N 122.659 0.3 1 789 . 167 MET H H 8.251 0.02 1 790 . 167 MET C C 178.162 0.3 1 791 . 167 MET CA C 57.582 0.3 1 792 . 167 MET CB C 32.661 0.3 1 793 . 167 MET N N 117.869 0.3 1 794 . 168 THR H H 8.139 0.02 1 795 . 168 THR C C 174.724 0.3 1 796 . 168 THR CA C 59.869 0.3 1 797 . 168 THR CB C 68.444 0.3 1 798 . 168 THR N N 114.842 0.3 1 799 . 169 ARG H H 7.65 0.02 1 800 . 169 ARG C C 177.652 0.3 1 801 . 169 ARG CA C 60.713 0.3 1 802 . 169 ARG CB C 28.64 0.3 1 803 . 169 ARG N N 113.706 0.3 1 804 . 170 GLN H H 8.221 0.02 1 805 . 170 GLN C C 178.689 0.3 1 806 . 170 GLN CA C 57.464 0.3 1 807 . 170 GLN CB C 26.911 0.3 1 808 . 170 GLN N N 118.243 0.3 1 809 . 171 HIS H H 8.574 0.02 1 810 . 171 HIS C C 178.064 0.3 1 811 . 171 HIS CA C 57.937 0.3 1 812 . 171 HIS CB C 29.565 0.3 1 813 . 171 HIS N N 118.373 0.3 1 814 . 172 LEU H H 8.562 0.02 1 815 . 172 LEU C C 179.772 0.3 1 816 . 172 LEU CA C 58.922 0.3 1 817 . 172 LEU CB C 41.813 0.3 1 818 . 172 LEU N N 121.675 0.3 1 819 . 173 GLY H H 7.311 0.02 1 820 . 173 GLY C C 175.668 0.3 1 821 . 173 GLY CA C 47.021 0.3 1 822 . 173 GLY N N 130.07 0.3 1 823 . 174 PHE H H 8.918 0.02 1 824 . 174 PHE C C 176.293 0.3 1 825 . 174 PHE CA C 60.782 0.3 1 826 . 174 PHE CB C 43.029 0.3 1 827 . 174 PHE N N 121.966 0.3 1 828 . 175 TRP H H 8.868 0.02 1 829 . 175 TRP C C 179.917 0.3 1 830 . 175 TRP CA C 56.934 0.3 1 831 . 175 TRP CB C 31.783 0.3 1 832 . 175 TRP N N 109.381 0.3 1 833 . 176 TYR H H 7.895 0.02 1 834 . 176 TYR C C 177.759 0.3 1 835 . 176 TYR CA C 57.571 0.3 1 836 . 176 TYR CB C 39.067 0.3 1 837 . 176 TYR N N 115.511 0.3 1 838 . 177 THR H H 8.217 0.02 1 839 . 177 THR C C 174.668 0.3 1 840 . 177 THR CA C 62.223 0.3 1 841 . 177 THR CB C 70.901 0.3 1 842 . 177 THR N N 106.502 0.3 1 843 . 178 MET H H 7.627 0.02 1 844 . 178 MET C C 179.358 0.3 1 845 . 178 MET CA C 55.958 0.3 1 846 . 178 MET CB C 28.658 0.3 1 847 . 178 MET N N 113.706 0.3 1 848 . 180 PRO C C 178.648 0.3 1 849 . 180 PRO CA C 64.415 0.3 1 850 . 180 PRO CB C 32.231 0.3 1 851 . 181 ALA H H 8.654 0.02 1 852 . 181 ALA C C 179.228 0.3 1 853 . 181 ALA CA C 53.854 0.3 1 854 . 181 ALA CB C 18.878 0.3 1 855 . 181 ALA N N 119.312 0.3 1 856 . 182 CYS H H 7.819 0.02 1 857 . 182 CYS C C 173.151 0.3 1 858 . 182 CYS CA C 57.573 0.3 1 859 . 182 CYS CB C 28.481 0.3 1 860 . 182 CYS N N 115.913 0.3 1 861 . 183 GLU H H 6.791 0.02 1 862 . 183 GLU C C 176.146 0.3 1 863 . 183 GLU CA C 57.559 0.3 1 864 . 183 GLU CB C 30.213 0.3 1 865 . 183 GLU N N 116.922 0.3 1 866 . 184 LYS H H 8.94 0.02 1 867 . 184 LYS C C 177.244 0.3 1 868 . 184 LYS CA C 57.514 0.3 1 869 . 184 LYS CB C 29.539 0.3 1 870 . 184 LYS N N 110.971 0.3 1 871 . 185 LEU H H 7.23 0.02 1 872 . 185 LEU C C 175.814 0.3 1 873 . 185 LEU CA C 57.574 0.3 1 874 . 185 LEU CB C 35.265 0.3 1 875 . 185 LEU N N 119.509 0.3 1 876 . 186 TYR H H 7.536 0.02 1 877 . 186 TYR C C 174.792 0.3 1 878 . 186 TYR CA C 56.859 0.3 1 879 . 186 TYR CB C 39.555 0.3 1 880 . 186 TYR N N 112.881 0.3 1 881 . 187 GLY H H 7.993 0.02 1 882 . 187 GLY C C 175.824 0.3 1 883 . 187 GLY CA C 46.658 0.3 1 884 . 187 GLY N N 106.53 0.3 1 885 . 188 GLY H H 9.07 0.02 1 886 . 188 GLY C C 174.506 0.3 1 887 . 188 GLY CA C 45.175 0.3 1 888 . 188 GLY N N 115.206 0.3 1 889 . 189 ALA H H 7.847 0.02 1 890 . 189 ALA C C 177.387 0.3 1 891 . 189 ALA CA C 54.628 0.3 1 892 . 189 ALA CB C 20.991 0.3 1 893 . 189 ALA N N 121.916 0.3 1 894 . 190 VAL H H 6.015 0.02 1 895 . 190 VAL C C 172.783 0.3 1 896 . 190 VAL CA C 57.721 0.3 1 897 . 190 VAL CB C 35.974 0.3 1 898 . 190 VAL N N 113.168 0.3 1 stop_ save_