data_4181 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Solution Structure of Parsley [2Fe-2S] Ferredoxin ; _BMRB_accession_number 4181 _BMRB_flat_file_name bmr4181.str _Entry_type original _Submission_date 1998-08-11 _Accession_date 1998-08-11 _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 Im Sang-Choul . . 2 Liu Gaohua . . 3 Luchinat Claudio . . 4 Sykes Geoffrey A. . 5 Bertini Ivano . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 482 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-07-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4182 rubredoxin stop_ _Original_release_date 2000-07-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Im, S-C., Liu, G., Luchinat, C., Sykes, A.G., and Bertini, I.,"The Solution Structure of Parsley [2Fe-2S] Ferredoxin," Eur. J. Biochem. 258, 465-477 (1998). ; _Citation_title 'The Solution Structure of Parsley [2Fe-2S] Ferredoxin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99089609 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Im Sang-Choul . . 2 Liu Gaohua . . 3 Luchinat Claudio . . 4 Sykes Geoffrey A. . 5 Bertini Ivano . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full 'European Journal Biochemistry' _Journal_volume 258 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 465 _Page_last 477 _Year 1998 _Details . save_ ################################## # Molecular system description # ################################## save_system_ferredoxin _Saveframe_category molecular_system _Mol_system_name ferredoxin _Abbreviation_common 'Fd I' _Enzyme_commission_number 1.7.7.2 loop_ _Mol_system_component_name _Mol_label 'Fd I' $Fd_I 2Fe2S $FES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'other bound and free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Fd_I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ferredoxin _Abbreviation_common 'Fd I' _Molecular_mass . _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; ATYNVKLITPDGEVEFKCDD DVYVLDQAEEEGIDIPYSCR ADSCSSCAGKVVSGSIDQSD QSFKDDEQMDAGYVLTCHAY PTSDVVIETHKEEEIV ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 TYR 4 ASN 5 VAL 6 LYS 7 LEU 8 ILE 9 THR 10 PRO 11 ASP 12 GLY 13 GLU 14 VAL 15 GLU 16 PHE 17 LYS 18 CYS 19 ASP 20 ASP 21 ASP 22 VAL 23 TYR 24 VAL 25 LEU 26 ASP 27 GLN 28 ALA 29 GLU 30 GLU 31 GLU 32 GLY 33 ILE 34 ASP 35 ILE 36 PRO 37 TYR 38 SER 39 CYS 40 ARG 41 ALA 42 ASP 43 SER 44 CYS 45 SER 46 SER 47 CYS 48 ALA 49 GLY 50 LYS 51 VAL 52 VAL 53 SER 54 GLY 55 SER 56 ILE 57 ASP 58 GLN 59 SER 60 ASP 61 GLN 62 SER 63 PHE 64 LYS 65 ASP 66 ASP 67 GLU 68 GLN 69 MET 70 ASP 71 ALA 72 GLY 73 TYR 74 VAL 75 LEU 76 THR 77 CYS 78 HIS 79 ALA 80 TYR 81 PRO 82 THR 83 SER 84 ASP 85 VAL 86 VAL 87 ILE 88 GLU 89 THR 90 HIS 91 LYS 92 GLU 93 GLU 94 GLU 95 ILE 96 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-03 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 1PFD "The Solution Structure Of High Plant Parsley [2fe-2s] Ferredoxin, Nmr, 18 Structures" 100.00 96 97.92 97.92 1.67e-59 PRF 0712213A ferredoxin 100.00 96 97.92 97.92 1.67e-59 stop_ save_ ############# # Ligands # ############# save_FES _Saveframe_category ligand _Mol_type non-polymer _Name_common "FES (FE2/S2 (INORGANIC) CLUSTER)" _BMRB_code . _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 8 16:15:04 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 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 FE1 S1 ? ? SING FE1 S2 ? ? SING FE2 S1 ? ? SING FE2 S2 ? ? 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 _Tissue $Fd_I parsley 4043 Eukaryota Viridiplantae Petroselinum scrispum leaves stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Tissue _Vector_name $Fd_I 'purified from the natural source' parsley Petroselinum scrispum . leaves . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Fd_I . mM 3.5 4 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_three _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_one save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_one save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_one save_ save_Inversion-recovery_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'Inversion-recovery NOESY' _Sample_label $sample_one save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'Inversion-recovery NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7 0.05 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 4.81 internal direct spherical internal perpendicular_to_Bo $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_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'Fd I' _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 3.877 0.001 . 2 . 1 ALA HB H 1.176 0.001 . 3 . 2 THR H H 8.080 0.000 . 4 . 2 THR HA H 4.450 0.001 . 5 . 2 THR HB H 3.485 0.000 . 6 . 2 THR HG2 H 1.144 0.001 . 7 . 2 THR HG1 H 8.226 0.000 . 8 . 3 TYR H H 8.717 0.001 . 9 . 3 TYR HA H 4.966 0.000 . 10 . 3 TYR HB2 H 2.206 0.000 . 11 . 3 TYR HB3 H 3.263 0.001 . 12 . 3 TYR HE1 H 6.654 0.000 . 13 . 3 TYR HE2 H 6.654 0.000 . 14 . 3 TYR HD1 H 6.911 0.001 . 15 . 3 TYR HD2 H 6.911 0.001 . 16 . 4 ASN H H 9.269 0.000 . 17 . 4 ASN HA H 4.767 0.001 . 18 . 4 ASN HB3 H 2.421 0.000 . 19 . 4 ASN HB2 H 2.651 0.000 . 20 . 4 ASN HD22 H 7.151 0.306 . 21 . 4 ASN HD21 H 7.802 0.001 . 22 . 5 VAL H H 9.009 0.001 . 23 . 5 VAL HA H 4.458 0.000 . 24 . 5 VAL HB H 0.927 0.000 . 25 . 5 VAL HG1 H 0.429 0.001 . 26 . 5 VAL HG2 H 0.754 0.000 . 27 . 6 LYS H H 8.561 0.000 . 28 . 6 LYS HA H 5.131 0.003 . 29 . 6 LYS HB2 H 1.647 0.001 . 30 . 6 LYS HB3 H 1.880 0.002 . 31 . 6 LYS HG2 H 1.135 0.000 . 32 . 6 LYS HG3 H 1.300 0.000 . 33 . 6 LYS HD2 H 1.613 0.001 . 34 . 6 LYS HD3 H 1.613 0.001 . 35 . 6 LYS HE2 H 2.728 0.000 . 36 . 6 LYS HE3 H 2.820 0.000 . 37 . 7 LEU H H 9.299 0.000 . 38 . 7 LEU HA H 5.592 0.001 . 39 . 7 LEU HB3 H 1.257 0.001 . 40 . 7 LEU HB2 H 1.986 0.001 . 41 . 7 LEU HG H 1.745 0.000 . 42 . 7 LEU HD2 H 0.708 0.000 . 43 . 7 LEU HD1 H 1.030 0.001 . 44 . 8 ILE H H 9.207 0.000 . 45 . 8 ILE HA H 4.257 0.000 . 46 . 8 ILE HB H 1.923 0.001 . 47 . 8 ILE HG2 H 0.957 0.000 . 48 . 8 ILE HG12 H 1.075 0.000 . 49 . 8 ILE HG13 H 1.446 0.002 . 50 . 8 ILE HD1 H 0.823 0.001 . 51 . 9 THR H H 8.164 0.000 . 52 . 9 THR HA H 5.666 0.001 . 53 . 9 THR HB H 4.600 0.000 . 54 . 9 THR HG2 H 1.316 0.001 . 55 . 9 THR HG1 H 5.847 0.001 . 56 . 10 PRO HA H 4.279 0.000 . 57 . 10 PRO HB2 H 1.599 0.000 . 58 . 10 PRO HB3 H 2.305 0.000 . 59 . 10 PRO HG2 H 1.318 0.001 . 60 . 10 PRO HG3 H 1.675 0.001 . 61 . 10 PRO HD2 H 3.146 0.000 . 62 . 10 PRO HD3 H 3.535 0.000 . 63 . 11 ASP H H 7.555 0.001 . 64 . 11 ASP HA H 4.819 0.001 . 65 . 11 ASP HB2 H 2.344 0.000 . 66 . 11 ASP HB3 H 2.844 0.001 . 67 . 12 GLY H H 7.625 0.000 . 68 . 12 GLY HA2 H 3.889 0.001 . 69 . 12 GLY HA3 H 4.592 0.000 . 70 . 13 GLU H H 8.694 0.000 . 71 . 13 GLU HA H 5.497 0.001 . 72 . 13 GLU HB3 H 1.894 0.001 . 73 . 13 GLU HB2 H 1.994 0.001 . 74 . 13 GLU HG2 H 2.200 0.002 . 75 . 13 GLU HG3 H 2.373 0.001 . 76 . 14 VAL H H 9.017 0.000 . 77 . 14 VAL HA H 4.726 0.001 . 78 . 14 VAL HB H 2.236 0.000 . 79 . 14 VAL HG2 H 1.080 0.001 . 80 . 14 VAL HG1 H 1.106 0.000 . 81 . 15 GLU H H 8.598 0.000 . 82 . 15 GLU HA H 5.774 0.195 . 83 . 15 GLU HB2 H 1.873 0.000 . 84 . 15 GLU HB3 H 2.027 0.000 . 85 . 15 GLU HG2 H 2.090 0.001 . 86 . 15 GLU HG3 H 2.090 0.001 . 87 . 16 PHE H H 8.682 0.000 . 88 . 16 PHE HA H 4.952 0.001 . 89 . 16 PHE HB2 H 3.209 0.001 . 90 . 16 PHE HB3 H 3.305 0.001 . 91 . 16 PHE HD1 H 6.973 0.000 . 92 . 16 PHE HD2 H 6.973 0.000 . 93 . 16 PHE HE1 H 7.017 0.000 . 94 . 16 PHE HE2 H 7.017 0.000 . 95 . 17 LYS H H 8.505 0.000 . 96 . 17 LYS HA H 5.097 0.001 . 97 . 17 LYS HB3 H 1.525 0.001 . 98 . 17 LYS HB2 H 1.792 0.000 . 99 . 17 LYS HG2 H 1.447 0.001 . 100 . 17 LYS HD3 H 1.498 0.001 . 101 . 17 LYS HD2 H 1.633 0.000 . 102 . 17 LYS HE2 H 2.953 0.001 . 103 . 17 LYS HE3 H 2.953 0.001 . 104 . 18 CYS H H 9.570 0.000 . 105 . 18 CYS HA H 3.482 0.001 . 106 . 18 CYS HB2 H 2.234 0.001 . 107 . 18 CYS HB3 H 2.988 0.000 . 108 . 19 ASP H H 9.205 0.000 . 109 . 19 ASP HA H 5.180 0.003 . 110 . 19 ASP HB2 H 2.745 0.000 . 111 . 19 ASP HB3 H 2.923 0.001 . 112 . 20 ASP H H 8.151 0.000 . 113 . 20 ASP HA H 4.539 0.001 . 114 . 20 ASP HB2 H 2.730 0.001 . 115 . 20 ASP HB3 H 3.399 0.000 . 116 . 21 ASP H H 7.881 0.000 . 117 . 21 ASP HA H 3.897 0.000 . 118 . 21 ASP HB2 H 2.197 0.001 . 119 . 21 ASP HB3 H 2.806 0.003 . 120 . 22 VAL H H 7.761 0.000 . 121 . 22 VAL HA H 4.238 0.001 . 122 . 22 VAL HB H 2.230 0.000 . 123 . 22 VAL HG1 H 1.029 0.001 . 124 . 22 VAL HG2 H 1.280 0.000 . 125 . 23 TYR H H 8.503 0.000 . 126 . 23 TYR HA H 4.794 0.002 . 127 . 23 TYR HB2 H 2.777 0.001 . 128 . 23 TYR HB3 H 2.777 0.001 . 129 . 23 TYR HD1 H 6.483 0.001 . 130 . 23 TYR HD2 H 6.483 0.001 . 131 . 23 TYR HE1 H 6.062 0.001 . 132 . 23 TYR HE2 H 6.062 0.001 . 133 . 24 VAL H H 8.922 0.000 . 134 . 24 VAL HA H 3.961 0.001 . 135 . 24 VAL HB H 2.267 0.001 . 136 . 24 VAL HG1 H 1.021 0.000 . 137 . 24 VAL HG2 H 1.124 0.000 . 138 . 25 LEU H H 7.516 0.001 . 139 . 25 LEU HA H 3.973 0.001 . 140 . 25 LEU HB2 H 1.595 0.002 . 141 . 26 ASP H H 6.829 0.000 . 142 . 26 ASP HA H 4.212 0.000 . 143 . 26 ASP HB3 H 2.767 0.000 . 144 . 26 ASP HB2 H 3.023 0.000 . 145 . 27 GLN H H 7.880 0.049 . 146 . 27 GLN HA H 3.907 0.001 . 147 . 27 GLN HB2 H 2.014 0.000 . 148 . 27 GLN HB3 H 2.014 0.000 . 149 . 27 GLN HG2 H 2.758 0.000 . 150 . 27 GLN HG3 H 2.758 0.000 . 151 . 27 GLN HE21 H 6.974 0.002 . 152 . 27 GLN HE22 H 8.167 0.002 . 153 . 28 ALA H H 8.423 0.001 . 154 . 28 ALA HA H 3.028 0.001 . 155 . 28 ALA HB H 1.388 0.001 . 156 . 29 GLU H H 8.459 0.000 . 157 . 29 GLU HA H 4.084 0.001 . 158 . 29 GLU HB2 H 2.144 0.001 . 159 . 29 GLU HB3 H 2.144 0.001 . 160 . 29 GLU HG2 H 2.254 0.000 . 161 . 29 GLU HG3 H 2.437 0.000 . 162 . 30 GLU H H 7.599 0.000 . 163 . 30 GLU HA H 4.075 0.000 . 164 . 30 GLU HB2 H 2.220 0.000 . 165 . 30 GLU HB3 H 2.220 0.000 . 166 . 30 GLU HG2 H 2.343 0.002 . 167 . 30 GLU HG3 H 2.343 0.002 . 168 . 31 GLU H H 7.666 0.000 . 169 . 31 GLU HA H 4.224 0.001 . 170 . 31 GLU HB2 H 1.689 0.001 . 171 . 31 GLU HB3 H 1.689 0.001 . 172 . 31 GLU HG3 H 2.387 0.001 . 173 . 31 GLU HG2 H 2.268 0.000 . 174 . 32 GLY H H 7.861 0.000 . 175 . 32 GLY HA2 H 3.806 0.000 . 176 . 32 GLY HA3 H 4.114 0.000 . 177 . 33 ILE H H 8.041 0.000 . 178 . 33 ILE HA H 4.007 0.001 . 179 . 33 ILE HB H 1.615 0.000 . 180 . 33 ILE HG2 H 0.889 0.000 . 181 . 33 ILE HG13 H 1.131 0.001 . 182 . 33 ILE HG12 H 1.085 0.000 . 183 . 33 ILE HD1 H 0.823 0.001 . 184 . 34 ASP H H 8.613 0.000 . 185 . 34 ASP HA H 4.808 0.001 . 186 . 34 ASP HB2 H 2.625 0.000 . 187 . 34 ASP HB3 H 2.819 0.000 . 188 . 35 ILE H H 7.723 0.001 . 189 . 35 ILE HA H 4.652 0.001 . 190 . 35 ILE HB H 2.193 0.001 . 191 . 35 ILE HG2 H 0.958 0.001 . 192 . 35 ILE HG13 H 1.459 0.001 . 193 . 35 ILE HG12 H 1.911 0.001 . 194 . 35 ILE HD1 H 0.768 0.000 . 195 . 36 PRO HA H 4.281 0.002 . 196 . 36 PRO HB2 H 2.028 0.002 . 197 . 36 PRO HB3 H 2.028 0.002 . 198 . 36 PRO HG2 H 1.566 0.003 . 199 . 36 PRO HG3 H 1.787 0.001 . 200 . 36 PRO HD3 H 2.835 0.001 . 201 . 36 PRO HD2 H 3.023 0.001 . 202 . 37 TYR H H 8.380 0.009 . 203 . 37 TYR HA H 4.795 0.001 . 204 . 37 TYR HB2 H 2.489 0.002 . 205 . 37 TYR HB3 H 3.014 0.000 . 206 . 37 TYR HD1 H 7.181 0.000 . 207 . 37 TYR HD2 H 7.181 0.000 . 208 . 37 TYR HE1 H 7.078 0.000 . 209 . 37 TYR HE2 H 7.078 0.000 . 210 . 38 SER H H 7.791 0.000 . 211 . 38 SER HA H 4.072 0.000 . 212 . 39 CYS H H 8.344 0.000 . 213 . 39 CYS HA H 4.173 0.000 . 214 . 40 ARG H H 8.488 0.000 . 215 . 40 ARG HA H 4.281 0.002 . 216 . 40 ARG HB3 H 1.788 0.000 . 217 . 40 ARG HB2 H 2.010 0.000 . 218 . 41 ALA H H 8.632 0.001 . 219 . 41 ALA HA H 4.269 0.000 . 220 . 41 ALA HB H 2.541 0.000 . 221 . 42 ASP H H 8.775 0.003 . 222 . 43 SER H H 7.803 0.000 . 223 . 43 SER HA H 4.411 0.000 . 224 . 43 SER HB2 H 2.962 0.002 . 225 . 44 CYS H H 8.307 0.000 . 226 . 44 CYS HA H 4.099 0.000 . 227 . 45 SER H H 8.241 0.000 . 228 . 45 SER HB3 H 4.236 0.000 . 229 . 46 SER H H 8.783 0.000 . 230 . 46 SER HA H 5.818 0.000 . 231 . 47 CYS H H 8.417 0.000 . 232 . 47 CYS HA H 4.308 0.000 . 233 . 48 ALA HA H 4.046 0.000 . 234 . 48 ALA HB H 1.265 0.001 . 235 . 49 GLY H H 9.798 0.000 . 236 . 49 GLY HA3 H 3.393 0.000 . 237 . 49 GLY HA2 H 4.825 0.001 . 238 . 50 LYS H H 9.515 0.000 . 239 . 50 LYS HA H 4.880 0.000 . 240 . 50 LYS HB3 H 1.001 0.000 . 241 . 50 LYS HB2 H 1.777 0.000 . 242 . 50 LYS HG2 H 0.495 0.000 . 243 . 50 LYS HG3 H 0.495 0.000 . 244 . 50 LYS HD2 H 1.315 0.000 . 245 . 50 LYS HD3 H 1.395 0.001 . 246 . 50 LYS HE3 H 2.530 0.000 . 247 . 50 LYS HE2 H 2.642 0.000 . 248 . 51 VAL H H 9.528 0.000 . 249 . 51 VAL HA H 3.920 0.000 . 250 . 51 VAL HB H 2.020 0.000 . 251 . 51 VAL HG1 H 0.685 0.000 . 252 . 51 VAL HG2 H 0.804 0.001 . 253 . 52 VAL H H 9.097 0.000 . 254 . 52 VAL HA H 4.072 0.000 . 255 . 52 VAL HB H 1.885 0.000 . 256 . 52 VAL HG1 H 0.905 0.000 . 257 . 52 VAL HG2 H 0.935 0.000 . 258 . 53 SER H H 7.585 0.000 . 259 . 53 SER HA H 4.551 0.001 . 260 . 53 SER HB3 H 3.674 0.000 . 261 . 53 SER HB2 H 3.844 0.000 . 262 . 54 GLY H H 8.515 0.001 . 263 . 54 GLY HA2 H 3.686 0.000 . 264 . 54 GLY HA3 H 4.765 0.000 . 265 . 55 SER H H 7.902 0.000 . 266 . 55 SER HA H 4.880 0.000 . 267 . 55 SER HB3 H 3.550 0.000 . 268 . 55 SER HB2 H 3.694 0.001 . 269 . 56 ILE H H 8.234 0.001 . 270 . 56 ILE HA H 5.140 0.001 . 271 . 56 ILE HB H 1.816 0.001 . 272 . 56 ILE HG2 H 0.800 0.001 . 273 . 56 ILE HG13 H 0.952 0.001 . 274 . 56 ILE HG12 H 1.428 0.000 . 275 . 56 ILE HD1 H 0.701 0.000 . 276 . 57 ASP H H 9.415 0.001 . 277 . 57 ASP HA H 5.094 0.002 . 278 . 57 ASP HB2 H 2.730 0.001 . 279 . 57 ASP HB3 H 3.035 0.000 . 280 . 58 GLN H H 9.501 0.000 . 281 . 58 GLN HA H 5.800 0.001 . 282 . 58 GLN HB3 H 1.482 0.000 . 283 . 58 GLN HB2 H 2.495 0.001 . 284 . 58 GLN HG3 H 2.289 0.001 . 285 . 58 GLN HG2 H 2.631 0.001 . 286 . 58 GLN HE22 H 7.156 0.001 . 287 . 58 GLN HE21 H 7.346 0.001 . 288 . 59 SER H H 8.584 0.001 . 289 . 59 SER HA H 4.269 0.000 . 290 . 59 SER HB2 H 4.088 0.001 . 291 . 59 SER HB3 H 4.088 0.001 . 292 . 60 ASP H H 8.661 0.000 . 293 . 60 ASP HA H 5.089 0.000 . 294 . 60 ASP HB2 H 2.812 0.001 . 295 . 60 ASP HB3 H 2.812 0.001 . 296 . 61 GLN H H 8.443 0.000 . 297 . 61 GLN HA H 4.515 0.000 . 298 . 61 GLN HB2 H 3.021 0.002 . 299 . 61 GLN HB3 H 3.021 0.002 . 300 . 61 GLN HG2 H 2.623 0.000 . 301 . 61 GLN HG3 H 2.623 0.000 . 302 . 61 GLN HE22 H 7.279 0.001 . 303 . 61 GLN HE21 H 7.171 0.001 . 304 . 63 PHE H H 7.799 0.002 . 305 . 63 PHE HA H 4.038 0.001 . 306 . 63 PHE HB2 H 3.116 0.000 . 307 . 63 PHE HB3 H 3.116 0.000 . 308 . 63 PHE HZ H 6.900 0.001 . 309 . 63 PHE HD1 H 7.266 0.001 . 310 . 63 PHE HD2 H 7.266 0.001 . 311 . 63 PHE HE1 H 7.201 0.003 . 312 . 63 PHE HE2 H 7.201 0.003 . 313 . 64 LYS H H 10.487 0.000 . 314 . 64 LYS HA H 4.382 0.000 . 315 . 64 LYS HB3 H 1.418 0.082 . 316 . 64 LYS HB2 H 1.808 0.001 . 317 . 64 LYS HD2 H 0.749 0.008 . 318 . 64 LYS HD3 H 3.008 0.001 . 319 . 65 ASP H H 8.658 0.001 . 320 . 65 ASP HA H 4.716 0.001 . 321 . 65 ASP HB2 H 2.635 0.001 . 322 . 65 ASP HB3 H 3.173 0.001 . 323 . 66 ASP H H 8.301 0.000 . 324 . 66 ASP HA H 4.317 0.000 . 325 . 66 ASP HB2 H 2.585 0.000 . 326 . 66 ASP HB3 H 2.740 0.000 . 327 . 67 GLU H H 8.165 0.000 . 328 . 67 GLU HA H 4.094 0.000 . 329 . 67 GLU HB2 H 2.116 0.000 . 330 . 67 GLU HB3 H 2.175 0.001 . 331 . 67 GLU HG2 H 2.324 0.002 . 332 . 67 GLU HG3 H 2.386 0.000 . 333 . 68 GLN H H 8.863 0.001 . 334 . 68 GLN HA H 4.372 0.000 . 335 . 68 GLN HB3 H 1.790 0.001 . 336 . 68 GLN HB2 H 2.552 0.001 . 337 . 68 GLN HG2 H 2.331 0.000 . 338 . 68 GLN HG3 H 2.886 0.001 . 339 . 68 GLN HE22 H 6.424 0.001 . 340 . 68 GLN HE21 H 7.508 0.002 . 341 . 69 MET H H 8.524 0.001 . 342 . 69 MET HA H 4.383 0.000 . 343 . 69 MET HB3 H 2.130 0.000 . 344 . 69 MET HB2 H 2.406 0.000 . 345 . 69 MET HG2 H 2.253 0.001 . 346 . 69 MET HG3 H 2.734 0.000 . 347 . 69 MET HE H 2.011 0.001 . 348 . 70 ASP H H 8.866 0.003 . 349 . 70 ASP HA H 4.466 0.000 . 350 . 70 ASP HB2 H 2.718 0.000 . 351 . 70 ASP HB3 H 2.912 0.001 . 352 . 71 ALA H H 7.599 0.000 . 353 . 71 ALA HA H 4.358 0.039 . 354 . 71 ALA HB H 1.704 0.001 . 355 . 72 GLY H H 7.666 0.000 . 356 . 72 GLY HA2 H 3.670 0.001 . 357 . 72 GLY HA3 H 4.277 0.001 . 358 . 73 TYR H H 7.881 0.000 . 359 . 73 TYR HA H 5.087 0.001 . 360 . 73 TYR HB2 H 2.612 0.001 . 361 . 73 TYR HB3 H 2.814 0.002 . 362 . 73 TYR HD1 H 7.329 0.000 . 363 . 73 TYR HD2 H 7.329 0.000 . 364 . 73 TYR HE1 H 6.749 0.001 . 365 . 73 TYR HE2 H 6.749 0.001 . 366 . 74 VAL H H 8.660 0.000 . 367 . 74 VAL HA H 5.099 0.004 . 368 . 74 VAL HB H 1.790 0.000 . 369 . 74 VAL HG2 H 0.531 0.000 . 370 . 74 VAL HG1 H 0.701 0.002 . 371 . 75 LEU H H 8.472 0.002 . 372 . 75 LEU HA H 4.257 0.000 . 373 . 75 LEU HB3 H 1.947 0.000 . 374 . 75 LEU HD1 H 1.024 0.000 . 375 . 76 THR H H 8.241 0.001 . 376 . 76 THR HA H 4.312 0.000 . 377 . 76 THR HB H 4.157 0.002 . 378 . 76 THR HG2 H 1.170 0.000 . 379 . 78 HIS HA H 5.887 0.000 . 380 . 78 HIS HB2 H 3.278 0.001 . 381 . 78 HIS HB3 H 3.734 0.000 . 382 . 79 ALA H H 6.316 0.001 . 383 . 79 ALA HA H 5.264 0.002 . 384 . 79 ALA HB H 1.073 0.001 . 385 . 80 TYR H H 9.080 0.000 . 386 . 80 TYR HA H 5.467 0.000 . 387 . 80 TYR HB2 H 2.736 0.001 . 388 . 80 TYR HB3 H 3.297 0.000 . 389 . 80 TYR HD1 H 6.964 0.000 . 390 . 80 TYR HD2 H 6.964 0.000 . 391 . 80 TYR HE1 H 6.277 0.000 . 392 . 80 TYR HE2 H 6.277 0.000 . 393 . 81 PRO HA H 4.788 0.002 . 394 . 81 PRO HB3 H 2.194 0.001 . 395 . 81 PRO HB2 H 1.998 0.004 . 396 . 81 PRO HG3 H 2.092 0.004 . 397 . 81 PRO HG2 H 2.421 0.003 . 398 . 81 PRO HD3 H 4.174 0.001 . 399 . 81 PRO HD2 H 4.398 0.001 . 400 . 82 THR H H 8.233 0.002 . 401 . 82 THR HA H 4.398 0.002 . 402 . 82 THR HB H 4.476 0.001 . 403 . 82 THR HG2 H 1.130 0.001 . 404 . 83 SER H H 7.747 0.001 . 405 . 83 SER HA H 3.278 0.000 . 406 . 83 SER HB3 H 4.003 0.000 . 407 . 83 SER HB2 H 3.711 0.001 . 408 . 84 ASP H H 8.399 0.000 . 409 . 84 ASP HA H 5.363 0.000 . 410 . 84 ASP HB3 H 2.603 0.000 . 411 . 84 ASP HB2 H 2.834 0.001 . 412 . 85 VAL H H 9.038 0.001 . 413 . 85 VAL HA H 5.199 0.000 . 414 . 85 VAL HB H 2.125 0.001 . 415 . 86 VAL H H 8.367 0.001 . 416 . 86 VAL HA H 5.227 0.001 . 417 . 86 VAL HB H 1.953 0.000 . 418 . 86 VAL HG1 H 0.860 0.001 . 419 . 86 VAL HG2 H 0.915 0.000 . 420 . 87 ILE H H 9.253 0.000 . 421 . 87 ILE HA H 4.866 0.001 . 422 . 87 ILE HB H 1.617 0.000 . 423 . 87 ILE HG2 H 0.701 0.000 . 424 . 87 ILE HG12 H 0.800 0.000 . 425 . 87 ILE HG13 H 0.537 0.000 . 426 . 88 GLU H H 9.428 0.000 . 427 . 88 GLU HA H 5.233 0.000 . 428 . 88 GLU HB3 H 1.918 0.000 . 429 . 88 GLU HB2 H 2.097 0.000 . 430 . 88 GLU HG2 H 2.250 0.001 . 431 . 88 GLU HG3 H 2.358 0.000 . 432 . 89 THR H H 8.233 0.000 . 433 . 89 THR HA H 4.577 0.001 . 434 . 89 THR HB H 4.781 0.000 . 435 . 89 THR HG2 H 1.182 0.001 . 436 . 89 THR HG1 H 8.903 0.000 . 437 . 90 HIS H H 9.231 0.000 . 438 . 90 HIS HA H 4.519 0.001 . 439 . 90 HIS HB2 H 3.307 0.000 . 440 . 90 HIS HB3 H 3.307 0.000 . 441 . 90 HIS HE1 H 7.897 0.001 . 442 . 90 HIS HD1 H 7.177 0.000 . 443 . 91 LYS H H 7.529 0.000 . 444 . 91 LYS HA H 4.704 0.001 . 445 . 91 LYS HB2 H 1.224 0.000 . 446 . 91 LYS HB3 H 1.224 0.000 . 447 . 91 LYS HG2 H 1.371 0.000 . 448 . 91 LYS HG3 H 2.246 0.002 . 449 . 91 LYS HD2 H 1.577 0.006 . 450 . 91 LYS HD3 H 1.701 0.000 . 451 . 91 LYS HE2 H 2.893 0.000 . 452 . 91 LYS HE3 H 2.893 0.000 . 453 . 92 GLU H H 8.368 0.002 . 454 . 92 GLU HA H 3.600 0.002 . 455 . 92 GLU HB3 H 1.885 0.000 . 456 . 92 GLU HB2 H 2.214 0.001 . 457 . 92 GLU HG2 H 1.994 0.001 . 458 . 92 GLU HG3 H 1.994 0.001 . 459 . 93 GLU H H 8.684 0.000 . 460 . 93 GLU HA H 4.040 0.001 . 461 . 93 GLU HB2 H 2.060 0.000 . 462 . 93 GLU HB3 H 2.060 0.000 . 463 . 93 GLU HG2 H 2.285 0.000 . 464 . 93 GLU HG3 H 2.285 0.000 . 465 . 94 GLU H H 7.848 0.000 . 466 . 94 GLU HA H 4.229 0.000 . 467 . 94 GLU HB2 H 2.075 0.000 . 468 . 94 GLU HB3 H 2.075 0.000 . 469 . 94 GLU HG2 H 2.407 0.000 . 470 . 94 GLU HG3 H 2.407 0.000 . 471 . 95 ILE H H 7.552 0.000 . 472 . 95 ILE HA H 4.259 0.001 . 473 . 95 ILE HB H 1.988 0.001 . 474 . 95 ILE HG2 H 0.169 0.001 . 475 . 95 ILE HG12 H 0.953 0.001 . 476 . 95 ILE HG13 H 1.224 0.001 . 477 . 95 ILE HD1 H 0.535 0.001 . 478 . 96 VAL H H 7.011 0.001 . 479 . 96 VAL HA H 4.178 0.001 . 480 . 96 VAL HB H 2.178 0.000 . 481 . 96 VAL HG2 H 0.861 0.000 . 482 . 96 VAL HG1 H 0.941 0.001 . stop_ save_