data_5475 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Homology predicted structure and comparison with the secondary structure from NMR data for plastocyanin from the cyanobacterium synechocystis sp. PCC 6803 ; _BMRB_accession_number 5475 _BMRB_flat_file_name bmr5475.str _Entry_type original _Submission_date 2002-07-24 _Accession_date 2002-07-25 _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 Monleon Daniel . . 2 Celda Bernardo . . 3 Donaire Antonio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 452 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-22 original author . stop_ _Original_release_date 2002-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Homology predicted structure and comparison with the secondary structure from NMR data for plastocyanin from the cyanobacterium synechocystis sp. PCC 6803 ; _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 Donaire Antonio . . 2 Monleon Daniel . . 3 Celda Bernardo . . stop_ _Journal_abbreviation 'Inorg. Chim. Acta' _Journal_volume 275-276 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 73 _Page_last 89 _Year 1998 _Details . save_ ################################## # Molecular system description # ################################## save_system_plastocyanin_synechocystis _Saveframe_category molecular_system _Mol_system_name 'plastocyanin synechocistys PCC 6803' _Abbreviation_common 'plastocyanin synechocystis' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'plastocyanin synechocystis' $plasto 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_plasto _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'plastocyanin synechocystis' _Abbreviation_common plasto _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; ANATVKMGSDSGALVFEPST VTIKAGEEVKWVNNKLSPHN IVFAADGVDADTAAKLSHKG LAFAAGESFTSTFTEPGTYT YYCEPHRGAGMVGKVVVE ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASN 3 ALA 4 THR 5 VAL 6 LYS 7 MET 8 GLY 9 SER 10 ASP 11 SER 12 GLY 13 ALA 14 LEU 15 VAL 16 PHE 17 GLU 18 PRO 19 SER 20 THR 21 VAL 22 THR 23 ILE 24 LYS 25 ALA 26 GLY 27 GLU 28 GLU 29 VAL 30 LYS 31 TRP 32 VAL 33 ASN 34 ASN 35 LYS 36 LEU 37 SER 38 PRO 39 HIS 40 ASN 41 ILE 42 VAL 43 PHE 44 ALA 45 ALA 46 ASP 47 GLY 48 VAL 49 ASP 50 ALA 51 ASP 52 THR 53 ALA 54 ALA 55 LYS 56 LEU 57 SER 58 HIS 59 LYS 60 GLY 61 LEU 62 ALA 63 PHE 64 ALA 65 ALA 66 GLY 67 GLU 68 SER 69 PHE 70 THR 71 SER 72 THR 73 PHE 74 THR 75 GLU 76 PRO 77 GLY 78 THR 79 TYR 80 THR 81 TYR 82 TYR 83 CYS 84 GLU 85 PRO 86 HIS 87 ARG 88 GLY 89 ALA 90 GLY 91 MET 92 VAL 93 GLY 94 LYS 95 VAL 96 VAL 97 VAL 98 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 5584 pcn 100.00 98 98.98 100.00 2.10e-63 PDB 1J5C "Solution Structure Of Oxidized Paramagnetic Cu(Ii) Plastocyanin From Synechocystis Pcc6803" 98.98 98 98.97 100.00 7.51e-63 PDB 1J5D "Solution Structure Of Oxidized Paramagnetic Cu(Ii) Plastocyanin From Synechocystis Pcc6803-Minimized Average Structure" 100.00 98 98.98 100.00 2.10e-63 PDB 1JXD "Solution Structure Of Reduced Cu(i) Plastocyanin From Synechocystis Pcc6803" 100.00 98 98.98 100.00 2.10e-63 PDB 1JXF "Solution Structure Of Reduced Cu(I) Plastocyanin From Synechocystis Pcc6803" 98.98 98 98.97 100.00 7.51e-63 PDB 1M9W "Study Of Electrostatic Potential Surface Distribution Using High Resolution Side-Chain Conformation Determined By Nmr" 100.00 98 100.00 100.00 6.39e-64 PDB 1PCS "The 2.15 A Crystal Structure Of A Triple Mutant Plastocyanin From The Cyanobacterium Synechocystis Sp. Pcc 6803" 100.00 98 96.94 96.94 6.28e-61 DBJ BAA10227 "plastocyanin [Synechocystis sp. PCC 6803]" 100.00 126 100.00 100.00 2.04e-64 DBJ BAK51011 "plastocyanin [Synechocystis sp. PCC 6803]" 100.00 126 100.00 100.00 2.04e-64 DBJ BAL30009 "plastocyanin [Synechocystis sp. PCC 6803 substr. GT-I]" 100.00 126 100.00 100.00 2.04e-64 DBJ BAL33178 "plastocyanin [Synechocystis sp. PCC 6803 substr. PCC-N]" 100.00 126 100.00 100.00 2.04e-64 DBJ BAL36347 "plastocyanin [Synechocystis sp. PCC 6803 substr. PCC-P]" 100.00 126 100.00 100.00 2.04e-64 EMBL CAA38038 "plastocyanin [Synechocystis sp. PCC 6803]" 100.00 126 100.00 100.00 2.04e-64 GB AGF52520 "plastocyanin [Synechocystis sp. PCC 6803]" 100.00 126 100.00 100.00 2.04e-64 REF NP_442157 "plastocyanin [Synechocystis sp. PCC 6803]" 100.00 126 100.00 100.00 2.04e-64 REF WP_010873453 "plasmid stabilization protein [Synechocystis sp. PCC 6803]" 100.00 126 100.00 100.00 2.04e-64 REF YP_005384024 "plastocyanin [Synechocystis sp. PCC 6803 substr. GT-I]" 100.00 126 100.00 100.00 2.04e-64 REF YP_005387193 "plastocyanin [Synechocystis sp. PCC 6803 substr. PCC-P]" 100.00 126 100.00 100.00 2.04e-64 REF YP_005409900 "plastocyanin [Synechocystis sp. PCC 6803 substr. PCC-N]" 100.00 126 100.00 100.00 2.04e-64 SP P21697 "RecName: Full=Plastocyanin; Flags: Precursor [Synechocystis sp. PCC 6803 substr. Kazusa]" 100.00 126 100.00 100.00 2.04e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $plasto 'Synechocystis sp.' 1143 Archaea . Cyanobacterium synechocystis 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 $plasto 'purified from the natural source' . . . . . 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 $plasto 4.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_gifa _Saveframe_category software _Name GIFA _Version 4 loop_ _Task analysis processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 400 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_H,H-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name H,H-TOCSY _Sample_label . save_ save_2D-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name H,H-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.4 0.2 na temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 internal direct . . . 1.0 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label DQF-COSY H,H-TOCSY 2D-NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'plastocyanin synechocystis' _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 . 1 ALA HA H 4.02 0.01 1 2 . 1 ALA HB H 1.50 0.01 1 3 . 2 ASN H H 8.44 0.01 1 4 . 2 ASN HA H 4.82 0.01 1 5 . 2 ASN HB2 H 1.20 0.01 1 6 . 2 ASN HD21 H 7.52 0.01 2 7 . 2 ASN HD22 H 6.82 0.01 2 8 . 3 ALA H H 8.05 0.01 1 9 . 3 ALA HA H 4.11 0.01 1 10 . 3 ALA HB H 1.20 0.01 1 11 . 4 THR H H 8.15 0.01 1 12 . 4 THR HA H 5.21 0.01 1 13 . 4 THR HB H 3.76 0.01 1 14 . 4 THR HG2 H 0.97 0.01 1 15 . 5 VAL H H 9.34 0.01 1 16 . 5 VAL HA H 4.45 0.01 1 17 . 5 VAL HB H 1.42 0.01 1 18 . 5 VAL HG1 H 1.10 0.01 2 19 . 5 VAL HG2 H 0.45 0.01 2 20 . 6 LYS H H 9.07 0.01 1 21 . 6 LYS HA H 4.75 0.01 1 22 . 6 LYS HB2 H 1.92 0.01 1 23 . 6 LYS HG2 H 1.62 0.01 1 24 . 6 LYS HD2 H 1.82 0.01 1 25 . 6 LYS HE2 H 2.92 0.01 1 26 . 7 MET H H 8.71 0.01 1 27 . 7 MET HA H 4.16 0.01 1 28 . 7 MET HB2 H 1.78 0.01 1 29 . 7 MET HG2 H 2.58 0.01 1 30 . 8 GLY H H 7.63 0.01 1 31 . 8 GLY HA2 H 4.80 0.01 1 32 . 8 GLY HA3 H 3.81 0.01 1 33 . 9 SER H H 8.49 0.01 1 34 . 9 SER HA H 4.48 0.01 1 35 . 9 SER HB2 H 4.30 0.01 2 36 . 9 SER HB3 H 3.65 0.01 2 37 . 10 ASP H H 9.37 0.01 1 38 . 10 ASP HA H 4.23 0.01 1 39 . 10 ASP HB2 H 2.66 0.01 2 40 . 10 ASP HB3 H 2.72 0.01 2 41 . 11 SER H H 8.03 0.01 1 42 . 11 SER HA H 4.35 0.01 1 43 . 11 SER HB2 H 4.01 0.01 2 44 . 11 SER HB3 H 3.82 0.01 2 45 . 12 GLY H H 8.04 0.01 1 46 . 12 GLY HA2 H 4.15 0.01 1 47 . 12 GLY HA3 H 3.30 0.01 1 48 . 13 ALA H H 7.68 0.01 1 49 . 13 ALA HA H 4.48 0.01 1 50 . 13 ALA HB H 1.25 0.01 1 51 . 14 LEU H H 8.46 0.01 1 52 . 14 LEU HA H 4.04 0.01 1 53 . 14 LEU HB2 H 1.48 0.01 2 54 . 14 LEU HB3 H 1.60 0.01 2 55 . 14 LEU HG H 1.08 0.01 1 56 . 14 LEU HD1 H 0.14 0.01 2 57 . 14 LEU HD2 H 0.67 0.01 2 58 . 15 VAL H H 7.36 0.01 1 59 . 15 VAL HA H 4.78 0.01 1 60 . 15 VAL HB H 2.18 0.01 1 61 . 15 VAL HG1 H 0.80 0.01 2 62 . 15 VAL HG2 H 0.58 0.01 2 63 . 16 PHE H H 8.87 0.01 1 64 . 16 PHE HA H 5.08 0.01 1 65 . 16 PHE HB2 H 2.42 0.01 1 66 . 16 PHE HB3 H 3.04 0.01 1 67 . 16 PHE HD1 H 6.90 0.01 1 68 . 16 PHE HE1 H 6.97 0.01 1 69 . 16 PHE HZ H 7.52 0.01 1 70 . 17 GLU H H 8.86 0.01 1 71 . 17 GLU HA H 4.97 0.01 1 72 . 17 GLU HB2 H 1.62 0.01 1 73 . 17 GLU HB3 H 2.02 0.01 1 74 . 17 GLU HG2 H 2.12 0.01 1 75 . 18 PRO HA H 5.02 0.01 1 76 . 18 PRO HB2 H 2.24 0.01 1 77 . 18 PRO HB3 H 2.58 0.01 1 78 . 18 PRO HG2 H 2.02 0.01 2 79 . 18 PRO HG3 H 1.62 0.01 2 80 . 18 PRO HD2 H 3.74 0.01 2 81 . 18 PRO HD3 H 3.94 0.01 2 82 . 19 SER H H 8.63 0.01 1 83 . 19 SER HA H 4.15 0.01 1 84 . 19 SER HB2 H 4.33 0.01 1 85 . 20 THR H H 7.66 0.01 1 86 . 20 THR HA H 5.24 0.01 1 87 . 20 THR HB H 3.87 0.01 1 88 . 20 THR HG2 H 1.03 0.01 1 89 . 21 VAL H H 7.80 0.01 1 90 . 21 VAL HA H 4.58 0.01 1 91 . 21 VAL HB H 1.85 0.01 1 92 . 21 VAL HG1 H 0.76 0.01 2 93 . 21 VAL HG2 H 0.70 0.01 2 94 . 22 THR H H 8.27 0.01 1 95 . 22 THR HA H 5.55 0.01 1 96 . 22 THR HB H 3.82 0.01 1 97 . 22 THR HG2 H 1.00 0.01 1 98 . 23 ILE H H 9.07 0.01 1 99 . 23 ILE HA H 4.70 0.01 1 100 . 23 ILE HB H 2.22 0.01 1 101 . 23 ILE HG12 H 1.02 0.01 1 102 . 23 ILE HG2 H 0.40 0.01 1 103 . 23 ILE HD1 H 0.72 0.01 1 104 . 24 LYS H H 8.48 0.01 1 105 . 24 LYS HA H 4.86 0.01 1 106 . 24 LYS HB2 H 1.40 0.01 1 107 . 24 LYS HB3 H 1.48 0.01 1 108 . 24 LYS HG2 H 1.60 0.01 1 109 . 24 LYS HD2 H 1.76 0.01 1 110 . 24 LYS HE2 H 2.95 0.01 1 111 . 25 ALA H H 8.38 0.01 1 112 . 25 ALA HA H 3.66 0.01 1 113 . 25 ALA HB H 1.25 0.01 1 114 . 26 GLY H H 9.41 0.01 1 115 . 26 GLY HA2 H 4.32 0.01 1 116 . 26 GLY HA3 H 3.27 0.01 1 117 . 27 GLU H H 8.04 0.01 1 118 . 27 GLU HA H 4.42 0.01 1 119 . 27 GLU HB2 H 2.19 0.01 1 120 . 27 GLU HG2 H 2.70 0.01 1 121 . 28 GLU H H 7.90 0.01 1 122 . 28 GLU HA H 5.38 0.01 1 123 . 28 GLU HB3 H 1.76 0.01 1 124 . 28 GLU HB2 H 1.66 0.01 1 125 . 28 GLU HG2 H 2.06 0.01 2 126 . 28 GLU HG3 H 1.99 0.01 2 127 . 29 VAL H H 8.30 0.01 1 128 . 29 VAL HA H 4.12 0.01 1 129 . 29 VAL HB H 1.18 0.01 1 130 . 29 VAL HG1 H 0.48 0.01 2 131 . 29 VAL HG2 H -0.62 0.01 2 132 . 30 LYS H H 8.11 0.01 1 133 . 30 LYS HA H 5.23 0.01 1 134 . 30 LYS HB2 H 1.70 0.01 1 135 . 30 LYS HB3 H 1.50 0.01 1 136 . 30 LYS HG2 H 1.90 0.01 1 137 . 30 LYS HE2 H 2.78 0.01 1 138 . 31 TRP H H 9.57 0.01 1 139 . 31 TRP HA H 5.63 0.01 1 140 . 31 TRP HB2 H 3.00 0.01 1 141 . 31 TRP HB3 H 3.10 0.01 1 142 . 31 TRP HD1 H 6.65 0.01 1 143 . 31 TRP HE1 H 8.99 0.01 1 144 . 31 TRP HE3 H 7.38 0.01 1 145 . 31 TRP HZ2 H 6.12 0.01 1 146 . 31 TRP HZ3 H 7.15 0.01 1 147 . 31 TRP HH2 H 6.97 0.01 1 148 . 32 VAL H H 8.92 0.01 1 149 . 32 VAL HA H 4.48 0.01 1 150 . 32 VAL HB H 1.75 0.01 1 151 . 32 VAL HG1 H 0.78 0.01 1 152 . 33 ASN H H 9.31 0.01 1 153 . 33 ASN HA H 4.75 0.01 1 154 . 33 ASN HB2 H 3.20 0.01 1 155 . 33 ASN HB3 H 2.46 0.01 1 156 . 33 ASN HD21 H 6.78 0.01 2 157 . 33 ASN HD22 H 5.76 0.01 2 158 . 34 ASN H H 8.49 0.01 1 159 . 34 ASN HA H 3.99 0.01 1 160 . 34 ASN HB2 H 2.25 0.01 1 161 . 35 LYS H H 7.85 0.01 1 162 . 35 LYS HA H 4.58 0.01 1 163 . 35 LYS HB2 H 1.55 0.01 2 164 . 35 LYS HB3 H 1.42 0.01 2 165 . 35 LYS HG2 H 1.28 0.01 1 166 . 35 LYS HD2 H 1.74 0.01 1 167 . 35 LYS HE2 H 2.98 0.01 1 168 . 36 LEU H H 9.19 0.01 1 169 . 36 LEU HA H 3.85 0.01 1 170 . 36 LEU HB2 H 1.80 0.01 1 171 . 36 LEU HG H 1.62 0.01 1 172 . 37 SER H H 7.33 0.01 1 173 . 37 SER HA H 4.00 0.01 1 174 . 37 SER HB2 H 3.93 0.01 1 175 . 38 PRO HA H 4.00 0.01 1 176 . 38 PRO HB2 H 1.80 0.01 1 177 . 38 PRO HG2 H 1.24 0.01 2 178 . 38 PRO HG3 H 1.50 0.01 2 179 . 38 PRO HD2 H 2.42 0.01 2 180 . 38 PRO HD3 H 2.64 0.01 2 181 . 39 HIS H H 6.80 0.01 1 182 . 39 HIS HA H 5.81 0.01 1 183 . 39 HIS HB3 H 3.65 0.01 1 184 . 39 HIS HB2 H 2.50 0.01 1 185 . 39 HIS HD2 H 7.38 0.01 1 186 . 39 HIS HE1 H 6.38 0.01 1 187 . 39 HIS HE2 H 11.56 0.01 1 188 . 40 ASN H H 9.46 0.01 1 189 . 40 ASN HA H 4.52 0.01 1 190 . 40 ASN HB2 H 2.64 0.01 1 191 . 41 ILE H H 6.73 0.01 1 192 . 41 ILE HA H 3.98 0.01 1 193 . 41 ILE HB H 0.99 0.01 1 194 . 41 ILE HG12 H 0.50 0.01 2 195 . 41 ILE HG13 H 0.28 0.01 2 196 . 41 ILE HG2 H -0.68 0.01 1 197 . 41 ILE HD1 H -0.15 0.01 1 198 . 42 VAL H H 8.93 0.01 1 199 . 42 VAL HA H 3.85 0.01 1 200 . 42 VAL HB H 1.08 0.01 1 201 . 42 VAL HG1 H 0.61 0.01 2 202 . 42 VAL HG2 H 0.56 0.01 2 203 . 43 PHE H H 8.25 0.01 1 204 . 43 PHE HA H 4.38 0.01 1 205 . 43 PHE HB2 H 3.00 0.01 2 206 . 43 PHE HB3 H 2.82 0.01 2 207 . 43 PHE HD1 H 7.12 0.01 1 208 . 43 PHE HE1 H 6.95 0.01 1 209 . 43 PHE HZ H 7.02 0.01 1 210 . 44 ALA H H 8.44 0.01 1 211 . 44 ALA HA H 4.38 0.01 1 212 . 44 ALA HB H 1.39 0.01 1 213 . 45 ALA H H 8.61 0.01 1 214 . 45 ALA HA H 4.48 0.01 1 215 . 45 ALA HB H 1.33 0.01 1 216 . 46 ASP H H 7.48 0.01 1 217 . 46 ASP HA H 4.78 0.01 1 218 . 46 ASP HB2 H 2.52 0.01 2 219 . 46 ASP HB3 H 2.68 0.01 2 220 . 47 GLY H H 8.81 0.01 1 221 . 47 GLY HA2 H 4.12 0.01 1 222 . 47 GLY HA3 H 3.70 0.01 1 223 . 48 VAL H H 7.19 0.01 1 224 . 48 VAL HA H 4.38 0.01 1 225 . 48 VAL HB H 2.09 0.01 1 226 . 48 VAL HG1 H 0.94 0.01 2 227 . 48 VAL HG2 H 0.98 0.01 2 228 . 49 ASP H H 8.23 0.01 1 229 . 49 ASP HA H 4.53 0.01 1 230 . 49 ASP HB2 H 2.72 0.01 2 231 . 49 ASP HB3 H 2.91 0.01 2 232 . 50 ALA H H 8.76 0.01 1 233 . 50 ALA HA H 3.95 0.01 1 234 . 50 ALA HB H 1.46 0.01 1 235 . 51 ASP H H 8.50 0.01 1 236 . 51 ASP HA H 4.42 0.01 1 237 . 51 ASP HB2 H 2.72 0.01 2 238 . 51 ASP HB3 H 2.62 0.01 2 239 . 52 THR H H 8.21 0.01 1 240 . 52 THR HA H 4.20 0.01 1 241 . 52 THR HB H 3.70 0.01 1 242 . 52 THR HG2 H 1.16 0.01 1 243 . 53 ALA H H 8.26 0.01 1 244 . 53 ALA HA H 4.10 0.01 1 245 . 53 ALA HB H 1.27 0.01 1 246 . 54 ALA H H 8.02 0.01 1 247 . 54 ALA HA H 4.03 0.01 1 248 . 54 ALA HB H 1.52 0.01 1 249 . 55 LYS H H 7.72 0.01 1 250 . 55 LYS HA H 3.98 0.01 1 251 . 55 LYS HB2 H 1.85 0.01 1 252 . 55 LYS HG2 H 1.46 0.01 1 253 . 55 LYS HD2 H 1.56 0.01 1 254 . 55 LYS HE2 H 2.88 0.01 1 255 . 56 LEU H H 7.19 0.01 1 256 . 56 LEU HA H 3.69 0.01 1 257 . 56 LEU HB2 H 1.36 0.01 1 258 . 56 LEU HG H 0.90 0.01 1 259 . 56 LEU HD1 H -0.02 0.01 2 260 . 56 LEU HD2 H -0.38 0.01 2 261 . 57 SER H H 6.97 0.01 1 262 . 57 SER HA H 4.05 0.01 1 263 . 58 HIS H H 9.45 0.01 1 264 . 58 HIS HA H 4.32 0.01 1 265 . 58 HIS HB2 H 2.20 0.01 1 266 . 58 HIS HD1 H 6.32 0.01 1 267 . 58 HIS HE1 H 8.71 0.01 1 268 . 59 LYS H H 8.56 0.01 1 269 . 59 LYS HA H 3.71 0.01 1 270 . 59 LYS HB2 H 1.74 0.01 1 271 . 59 LYS HB3 H 1.62 0.01 1 272 . 59 LYS HG2 H 1.32 0.01 1 273 . 59 LYS HD2 H 1.62 0.01 1 274 . 59 LYS HE2 H 2.88 0.01 1 275 . 60 GLY H H 8.27 0.01 1 276 . 60 GLY HA2 H 3.92 0.01 1 277 . 60 GLY HA3 H 3.56 0.01 1 278 . 61 LEU H H 7.98 0.01 1 279 . 61 LEU HA H 4.04 0.01 1 280 . 61 LEU HB2 H 1.70 0.01 2 281 . 61 LEU HB3 H 1.74 0.01 2 282 . 61 LEU HG H 1.60 0.01 1 283 . 61 LEU HD1 H 0.89 0.01 2 284 . 61 LEU HD2 H 0.58 0.01 2 285 . 62 ALA H H 8.97 0.01 1 286 . 62 ALA HA H 4.57 0.01 1 287 . 62 ALA HB H 1.18 0.01 1 288 . 63 PHE H H 8.56 0.01 1 289 . 63 PHE HA H 4.46 0.01 1 290 . 63 PHE HB2 H 3.06 0.01 2 291 . 63 PHE HB3 H 2.91 0.01 2 292 . 63 PHE HD1 H 7.24 0.01 1 293 . 63 PHE HE1 H 7.29 0.01 1 294 . 63 PHE HZ H 7.29 0.01 1 295 . 64 ALA H H 8.71 0.01 1 296 . 64 ALA HA H 4.52 0.01 1 297 . 64 ALA HB H 1.44 0.01 1 298 . 65 ALA H H 8.90 0.01 1 299 . 65 ALA HA H 4.00 0.01 1 300 . 65 ALA HB H 1.42 0.01 1 301 . 66 GLY H H 8.81 0.01 1 302 . 66 GLY HA2 H 4.28 0.01 1 303 . 66 GLY HA3 H 3.55 0.01 1 304 . 67 GLU H H 7.56 0.01 1 305 . 67 GLU HA H 4.11 0.01 1 306 . 67 GLU HB2 H 2.12 0.01 2 307 . 67 GLU HB3 H 1.94 0.01 2 308 . 67 GLU HG2 H 2.35 0.01 2 309 . 67 GLU HG3 H 2.20 0.01 2 310 . 68 SER H H 8.24 0.01 1 311 . 68 SER HA H 5.76 0.01 1 312 . 68 SER HB2 H 3.70 0.01 1 313 . 68 SER HB3 H 3.57 0.01 1 314 . 69 PHE H H 8.65 0.01 1 315 . 69 PHE HA H 4.93 0.01 1 316 . 69 PHE HB3 H 1.80 0.01 1 317 . 69 PHE HB2 H 2.51 0.01 1 318 . 69 PHE HD1 H 6.97 0.01 1 319 . 69 PHE HE1 H 7.11 0.01 1 320 . 69 PHE HZ H 7.27 0.01 1 321 . 70 THR H H 8.69 0.01 1 322 . 70 THR HA H 5.97 0.01 1 323 . 70 THR HB H 3.96 0.01 1 324 . 70 THR HG2 H 1.05 0.01 1 325 . 71 SER H H 8.94 0.01 1 326 . 71 SER HA H 5.04 0.01 1 327 . 71 SER HB2 H 3.50 0.01 1 328 . 71 SER HB3 H 3.83 0.01 1 329 . 72 THR H H 8.36 0.01 1 330 . 72 THR HA H 4.56 0.01 1 331 . 72 THR HB H 3.68 0.01 1 332 . 72 THR HG2 H 0.89 0.01 1 333 . 73 PHE H H 8.10 0.01 1 334 . 73 PHE HA H 4.24 0.01 1 335 . 73 PHE HB2 H 2.78 0.01 1 336 . 73 PHE HB3 H 2.42 0.01 1 337 . 73 PHE HD1 H 6.32 0.01 1 338 . 73 PHE HE1 H 6.51 0.01 1 339 . 73 PHE HZ H 7.10 0.01 1 340 . 74 THR H H 8.17 0.01 1 341 . 74 THR HA H 3.98 0.01 1 342 . 74 THR HB H 3.82 0.01 1 343 . 74 THR HG2 H 1.08 0.01 1 344 . 75 GLU H H 8.11 0.01 1 345 . 75 GLU HA H 5.07 0.01 1 346 . 75 GLU HB2 H 1.88 0.01 1 347 . 75 GLU HB3 H 2.04 0.01 1 348 . 75 GLU HG2 H 2.30 0.01 1 349 . 76 PRO HA H 4.30 0.01 1 350 . 76 PRO HB2 H 2.15 0.01 2 351 . 76 PRO HB3 H 2.35 0.01 2 352 . 76 PRO HG2 H 1.94 0.01 2 353 . 76 PRO HG3 H 1.92 0.01 2 354 . 76 PRO HD2 H 3.78 0.01 2 355 . 76 PRO HD3 H 3.82 0.01 2 356 . 77 GLY H H 8.99 0.01 1 357 . 77 GLY HA2 H 4.17 0.01 1 358 . 77 GLY HA3 H 3.83 0.01 1 359 . 78 THR H H 8.02 0.01 1 360 . 78 THR HA H 5.00 0.01 1 361 . 78 THR HB H 3.89 0.01 1 362 . 78 THR HG2 H 1.10 0.01 1 363 . 79 TYR H H 9.69 0.01 1 364 . 79 TYR HA H 4.97 0.01 1 365 . 79 TYR HB3 H 3.42 0.01 1 366 . 79 TYR HB2 H 3.32 0.01 1 367 . 79 TYR HD1 H 7.08 0.01 1 368 . 79 TYR HE1 H 6.62 0.01 1 369 . 80 THR H H 9.31 0.01 1 370 . 80 THR HA H 5.03 0.01 1 371 . 80 THR HB H 4.20 0.01 1 372 . 80 THR HG2 H 1.23 0.01 1 373 . 81 TYR H H 8.68 0.01 1 374 . 81 TYR HA H 5.15 0.01 1 375 . 81 TYR HB2 H 3.08 0.01 2 376 . 81 TYR HB3 H 2.96 0.01 2 377 . 81 TYR HD1 H 6.64 0.01 1 378 . 81 TYR HE1 H 6.55 0.01 1 379 . 82 TYR H H 8.50 0.01 1 380 . 82 TYR HA H 5.15 0.01 1 381 . 82 TYR HB2 H 3.50 0.01 1 382 . 82 TYR HB3 H 3.70 0.01 1 383 . 82 TYR HD1 H 7.15 0.01 1 384 . 82 TYR HE1 H 6.94 0.01 1 385 . 83 CYS H H 7.60 0.01 1 386 . 83 CYS HA H 5.22 0.01 1 387 . 83 CYS HB2 H 3.42 0.01 1 388 . 83 CYS HB3 H 2.95 0.01 1 389 . 84 GLU H H 9.90 0.01 1 390 . 84 GLU HA H 4.28 0.01 1 391 . 84 GLU HB2 H 2.32 0.01 1 392 . 84 GLU HG2 H 2.55 0.01 1 393 . 85 PRO HA H 5.12 0.01 1 394 . 85 PRO HB2 H 1.50 0.01 1 395 . 85 PRO HB3 H 1.64 0.01 1 396 . 85 PRO HG2 H 1.10 0.01 1 397 . 85 PRO HD2 H 3.24 0.01 1 398 . 86 HIS H H 8.24 0.01 1 399 . 86 HIS HA H 4.57 0.01 1 400 . 86 HIS HB2 H 2.76 0.01 1 401 . 87 ARG H H 8.02 0.01 1 402 . 87 ARG HA H 4.08 0.01 1 403 . 87 ARG HB2 H 1.56 0.01 2 404 . 87 ARG HB3 H 1.12 0.01 2 405 . 88 GLY H H 9.05 0.01 1 406 . 88 GLY HA2 H 3.87 0.01 1 407 . 88 GLY HA3 H 4.37 0.01 1 408 . 89 ALA H H 7.45 0.01 1 409 . 89 ALA HA H 4.60 0.01 1 410 . 89 ALA HB H 1.60 0.01 1 411 . 90 GLY H H 8.15 0.01 1 412 . 90 GLY HA2 H 5.10 0.01 1 413 . 90 GLY HA3 H 3.85 0.01 1 414 . 91 MET H H 7.19 0.01 1 415 . 91 MET HA H 4.51 0.01 1 416 . 91 MET HB2 H 2.15 0.01 2 417 . 91 MET HB3 H 2.55 0.01 2 418 . 91 MET HG2 H 1.53 0.01 1 419 . 92 VAL H H 7.76 0.01 1 420 . 92 VAL HA H 4.95 0.01 1 421 . 92 VAL HB H 2.10 0.01 1 422 . 92 VAL HG1 H 0.84 0.01 2 423 . 92 VAL HG2 H 0.94 0.01 2 424 . 93 GLY H H 8.48 0.01 1 425 . 93 GLY HA2 H 5.05 0.01 1 426 . 93 GLY HA3 H 4.25 0.01 1 427 . 94 LYS H H 8.67 0.01 1 428 . 94 LYS HA H 5.48 0.01 1 429 . 94 LYS HB2 H 1.78 0.01 1 430 . 94 LYS HG2 H 1.38 0.01 1 431 . 94 LYS HD2 H 1.42 0.01 1 432 . 94 LYS HE2 H 2.82 0.01 1 433 . 95 VAL H H 9.32 0.01 1 434 . 95 VAL HA H 4.57 0.01 1 435 . 95 VAL HB H 1.80 0.01 1 436 . 95 VAL HG1 H 0.98 0.01 2 437 . 95 VAL HG2 H -0.21 0.01 2 438 . 96 VAL H H 9.36 0.01 1 439 . 96 VAL HA H 4.45 0.01 1 440 . 96 VAL HB H 2.21 0.01 1 441 . 96 VAL HG1 H 0.86 0.01 2 442 . 97 VAL H H 9.19 0.01 1 443 . 97 VAL HA H 4.55 0.01 1 444 . 97 VAL HB H 2.40 0.01 1 445 . 97 VAL HG1 H 0.58 0.01 2 446 . 97 VAL HG2 H 0.62 0.01 2 447 . 98 GLU H H 9.05 0.01 1 448 . 98 GLU HA H 4.32 0.01 1 449 . 98 GLU HB2 H 1.90 0.01 1 450 . 98 GLU HB3 H 1.96 0.01 1 451 . 98 GLU HG2 H 2.10 0.01 2 452 . 98 GLU HG3 H 2.20 0.01 2 stop_ save_