data_16849 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Ni Substitued Desulfovibrio vulgaris Rubredoxin ; _BMRB_accession_number 16849 _BMRB_flat_file_name bmr16849.str _Entry_type original _Submission_date 2010-04-08 _Accession_date 2010-04-08 _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 Nunes Sofia G. . 2 Volkman Brian F. . 3 Moura Jose J.G. . 4 Moura Isabel . . 5 Macedo Anjos L. . 6 Markley John L. . 7 Duarte Iven C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 264 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-19 original author . stop_ _Original_release_date 2010-05-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'An NMR structural study of nickel-substituted rubredoxin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19997764 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goodfellow Brian J. . 2 Duarte Iven C.N. . 3 Macedo Anjos L. . 4 Volkman Brian F. . 5 Nunes Sofia G. . 6 Moura I. . . 7 Markley John L. . 8 Moura Jose J.G. . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_name_full 'Journal of biological inorganic chemistry' _Journal_volume 15 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 409 _Page_last 420 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name rubredoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label rubredoxin $rubredoxin 'Nickel II ion' $NI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_rubredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rubredoxin _Molecular_mass 5618.896 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; MKKYVCTVCGYEYDPAEGDP DNGVKPGTSFDDLPADWVCP VCGAPKSEFEAA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 TYR 5 VAL 6 CYS 7 THR 8 VAL 9 CYS 10 GLY 11 TYR 12 GLU 13 TYR 14 ASP 15 PRO 16 ALA 17 GLU 18 GLY 19 ASP 20 PRO 21 ASP 22 ASN 23 GLY 24 VAL 25 LYS 26 PRO 27 GLY 28 THR 29 SER 30 PHE 31 ASP 32 ASP 33 LEU 34 PRO 35 ALA 36 ASP 37 TRP 38 VAL 39 CYS 40 PRO 41 VAL 42 CYS 43 GLY 44 ALA 45 PRO 46 LYS 47 SER 48 GLU 49 PHE 50 GLU 51 ALA 52 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 15374 rubredoxin 100.00 52 100.00 100.00 1.81e-28 BMRB 15375 rubredoxin 100.00 52 100.00 100.00 1.81e-28 PDB 1RB9 "Rubredoxin From Desulfovibrio Vulgaris Refined Anisotropically At 0.92 Angstroms Resolution" 98.08 52 100.00 100.00 1.73e-27 PDB 2KKD "Nmr Structure Of Ni Substitued Desulfovibrio Vulgaris Rubredoxin" 100.00 52 100.00 100.00 1.81e-28 PDB 2QL0 "Zinc-Substituted Rubredoxin From Desulfovibrio Vulgaris" 98.08 52 100.00 100.00 7.59e-28 PDB 7RXN "Structure Of Rubredoxin From Desulfovibrio Vulgaris At 1.5 A Resolution" 100.00 52 100.00 100.00 1.81e-28 PDB 8RXN "Refinement Of Rubredoxin From Desulfovibrio Vulgaris At 1.0 Angstroms With And Without Restraints" 100.00 52 100.00 100.00 1.81e-28 GB AAA21088 "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 1.81e-28 GB AAA23381 "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 1.81e-28 GB AAA64798 "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 1.81e-28 GB AAS97654 "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 1.81e-28 GB ABM27227 "Rubredoxin-type Fe(Cys)4 protein [Desulfovibrio vulgaris DP4]" 100.00 52 100.00 100.00 1.81e-28 REF WP_010940442 "rubredoxin [Desulfovibrio vulgaris]" 100.00 52 100.00 100.00 1.81e-28 REF YP_012394 "rubredoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 52 100.00 100.00 1.81e-28 SP P00269 "RecName: Full=Rubredoxin; Short=Rd" 100.00 52 100.00 100.00 1.81e-28 stop_ save_ ############# # Ligands # ############# save_NI _Saveframe_category ligand _Mol_type non-polymer _Name_common "NI (NICKEL (II) ION)" _BMRB_code . _PDB_code NI _Molecular_mass 58.693 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:25:25 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons NI NI NI . 2 . ? stop_ _Mol_thiol_state 'not present' _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 _Strain $rubredoxin 'Desulfovibrio vulgaris' 881 Bacteria . Desulfovibrio vulgaris 'Hidenborough/ATCC 29579/NCIMB 8303' 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 $rubredoxin 'recombinant technology' . Escherichia coli . pT7-7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_1 _Saveframe_category sample _Sample_type solution _Details 'Ni-rubredoxin U-15N' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rubredoxin . mM . 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_2 _Saveframe_category sample _Sample_type solution _Details 'Ni-rubredoxin unlabeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rubredoxin . mM . 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_3 _Saveframe_category sample _Sample_type solution _Details Ni-rubredoxin loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rubredoxin . mM . 'sodium azide' 2 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G??ntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $2 save_ save_2D_NOESY_with_fast_recycle_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY with fast recycle' _Sample_label $2 save_ save_1D_NOE_difference_with_super-WEFT_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1D NOE difference with super-WEFT' _Sample_label $3 save_ save_2D_NOESY_with_fast_recycle_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY with fast recycle' _Sample_label $3 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $3 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.2 . pH pressure 1 . atm temperature 296 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N TOCSY' '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '1D NOE difference with super-WEFT' stop_ loop_ _Sample_label $1 $2 $3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name rubredoxin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LYS HA H 4.493 0.002 1 2 2 2 LYS HB2 H 2.045 0.005 2 3 2 2 LYS HB3 H 1.975 0.000 2 4 2 2 LYS HD2 H 1.853 0.007 2 5 2 2 LYS HD3 H 1.853 0.007 2 6 2 2 LYS HE2 H 3.108 0.000 2 7 2 2 LYS HE3 H 3.108 0.000 2 8 2 2 LYS HG2 H 1.706 0.007 2 9 2 2 LYS HG3 H 1.596 0.007 2 10 3 3 LYS H H 8.546 0.004 1 11 3 3 LYS HA H 5.217 0.002 1 12 3 3 LYS HB2 H 1.902 0.008 2 13 3 3 LYS HB3 H 1.902 0.008 2 14 3 3 LYS HD2 H 1.622 0.006 2 15 3 3 LYS HD3 H 1.543 0.004 2 16 3 3 LYS HG2 H 1.751 0.006 2 17 3 3 LYS HG3 H 1.751 0.006 2 18 4 4 TYR H H 9.122 0.002 1 19 4 4 TYR HA H 5.717 0.003 1 20 4 4 TYR HB2 H 3.500 0.005 2 21 4 4 TYR HB3 H 3.672 0.004 2 22 4 4 TYR HD1 H 7.061 0.003 1 23 4 4 TYR HD2 H 7.061 0.003 1 24 4 4 TYR HE1 H 6.904 0.003 1 25 4 4 TYR HE2 H 6.904 0.003 1 26 5 5 VAL H H 10.621 0.002 1 27 5 5 VAL HA H 7.121 0.003 1 28 5 5 VAL HB H 3.016 0.002 1 29 5 5 VAL HG1 H 1.785 0.004 2 30 5 5 VAL HG2 H 1.956 0.003 2 31 6 6 CYS H H 11.340 0.001 1 32 6 6 CYS HA H -9.858 0.001 1 33 6 6 CYS HB2 H 199.610 0.001 2 34 6 6 CYS HB3 H 162.630 0.001 2 35 7 7 THR H H 7.018 0.003 1 36 7 7 THR HA H 5.519 0.002 1 37 7 7 THR HB H 3.339 0.002 1 38 7 7 THR HG2 H 1.103 0.002 1 39 8 8 VAL H H 14.710 0.002 1 40 8 8 VAL HA H 4.991 0.002 1 41 8 8 VAL HB H -27.480 0.002 1 42 8 8 VAL HG1 H -8.398 0.003 2 43 8 8 VAL HG2 H -2.300 0.003 2 44 9 9 CYS HA H 8.785 0.001 1 45 9 9 CYS HB2 H 363.580 0.003 2 46 9 9 CYS HB3 H 363.580 0.003 2 47 11 11 TYR HA H 0.442 0.000 1 48 11 11 TYR HB2 H -21.230 0.002 2 49 11 11 TYR HB3 H -21.230 0.002 2 50 11 11 TYR HD1 H 0.190 0.010 1 51 12 12 GLU H H 5.706 0.002 1 52 12 12 GLU HA H 5.355 0.005 1 53 12 12 GLU HB2 H 1.427 0.005 2 54 12 12 GLU HB3 H 1.427 0.005 2 55 12 12 GLU HG2 H 1.870 0.005 2 56 12 12 GLU HG3 H 2.171 0.003 2 57 13 13 TYR H H 10.338 0.002 1 58 13 13 TYR HA H 4.486 0.000 1 59 13 13 TYR HB2 H 4.381 0.005 2 60 13 13 TYR HB3 H 4.033 0.006 2 61 13 13 TYR HD1 H 7.643 0.007 1 62 13 13 TYR HD2 H 7.643 0.007 1 63 13 13 TYR HE1 H 6.626 0.005 1 64 13 13 TYR HE2 H 6.626 0.005 1 65 13 13 TYR HH H 9.005 0.001 1 66 14 14 ASP H H 8.284 0.002 1 67 14 14 ASP HA H 5.089 0.003 1 68 14 14 ASP HB2 H 2.174 0.003 2 69 14 14 ASP HB3 H 2.641 0.002 2 70 15 15 PRO HA H 4.148 0.002 1 71 15 15 PRO HB2 H 2.322 0.002 2 72 15 15 PRO HB3 H 2.525 0.008 2 73 15 15 PRO HD2 H 3.962 0.003 2 74 15 15 PRO HD3 H 4.250 0.006 2 75 15 15 PRO HG2 H 2.192 0.001 2 76 15 15 PRO HG3 H 1.943 0.005 2 77 16 16 ALA H H 7.905 0.002 1 78 16 16 ALA HA H 3.911 0.004 1 79 16 16 ALA HB H 1.333 0.001 1 80 17 17 GLU H H 7.312 0.001 1 81 17 17 GLU HA H 4.212 0.005 1 82 17 17 GLU HB2 H 1.894 0.004 2 83 17 17 GLU HB3 H 2.117 0.011 2 84 17 17 GLU HG2 H 1.719 0.007 2 85 17 17 GLU HG3 H 1.719 0.007 2 86 18 18 GLY H H 8.024 0.004 1 87 18 18 GLY HA2 H 4.030 0.009 2 88 18 18 GLY HA3 H 3.487 0.002 2 89 19 19 ASP H H 8.115 0.001 1 90 19 19 ASP HA H 4.919 0.003 1 91 19 19 ASP HB2 H 3.018 0.003 2 92 19 19 ASP HB3 H 2.934 0.005 2 93 20 20 PRO HA H 4.083 0.003 1 94 20 20 PRO HB2 H 1.960 0.008 2 95 20 20 PRO HB3 H 2.206 0.002 2 96 20 20 PRO HD2 H 3.726 0.002 2 97 20 20 PRO HD3 H 3.726 0.002 2 98 21 21 ASP H H 9.160 0.002 1 99 21 21 ASP HA H 4.324 0.009 1 100 21 21 ASP HB2 H 2.368 0.004 2 101 21 21 ASP HB3 H 2.478 0.006 2 102 22 22 ASN H H 7.583 0.003 1 103 22 22 ASN HA H 5.105 0.003 1 104 22 22 ASN HB2 H 2.904 0.005 2 105 22 22 ASN HB3 H 3.110 0.003 2 106 22 22 ASN HD21 H 9.152 0.001 2 107 22 22 ASN HD22 H 6.823 0.002 2 108 23 23 GLY H H 7.680 0.004 1 109 23 23 GLY HA2 H 4.229 0.003 2 110 23 23 GLY HA3 H 3.809 0.002 2 111 24 24 VAL H H 7.590 0.010 1 112 24 24 VAL HA H 4.278 0.003 1 113 24 24 VAL HB H 2.053 0.003 1 114 24 24 VAL HG1 H 1.025 0.005 2 115 24 24 VAL HG2 H 1.094 0.004 2 116 25 25 LYS H H 8.634 0.001 1 117 25 25 LYS HA H 4.413 0.002 1 118 25 25 LYS HB2 H 1.784 0.004 2 119 25 25 LYS HB3 H 1.784 0.004 2 120 25 25 LYS HD2 H 1.502 0.010 2 121 25 25 LYS HD3 H 1.502 0.010 2 122 25 25 LYS HE2 H 3.018 0.004 2 123 25 25 LYS HE3 H 3.018 0.004 2 124 25 25 LYS HG2 H 1.669 0.001 2 125 25 25 LYS HG3 H 1.669 0.001 2 126 26 26 PRO HA H 3.671 0.001 1 127 26 26 PRO HB2 H 1.701 0.006 2 128 26 26 PRO HB3 H 2.355 0.003 2 129 26 26 PRO HD2 H 3.771 0.003 2 130 26 26 PRO HD3 H 3.579 0.002 2 131 26 26 PRO HG2 H 2.029 0.002 2 132 26 26 PRO HG3 H 1.921 0.000 2 133 27 27 GLY H H 8.747 0.000 1 134 27 27 GLY HA2 H 4.213 0.004 2 135 27 27 GLY HA3 H 3.468 0.005 2 136 28 28 THR H H 7.221 0.002 1 137 28 28 THR HA H 4.324 0.008 1 138 28 28 THR HB H 3.939 0.001 1 139 28 28 THR HG1 H 6.598 0.007 1 140 28 28 THR HG2 H 1.262 0.002 1 141 29 29 SER H H 9.731 0.001 1 142 29 29 SER HA H 4.338 0.007 1 143 29 29 SER HB2 H 4.505 0.001 2 144 29 29 SER HB3 H 4.141 0.004 2 145 30 30 PHE H H 9.874 0.001 1 146 30 30 PHE HA H 3.808 0.002 1 147 30 30 PHE HB2 H 3.191 0.002 2 148 30 30 PHE HB3 H 2.755 0.006 2 149 30 30 PHE HD1 H 6.828 0.002 1 150 30 30 PHE HD2 H 6.828 0.002 1 151 30 30 PHE HE1 H 7.532 0.001 1 152 30 30 PHE HE2 H 7.532 0.001 1 153 30 30 PHE HZ H 8.057 0.007 1 154 31 31 ASP H H 8.235 0.002 1 155 31 31 ASP HA H 4.307 0.004 1 156 31 31 ASP HB2 H 2.783 0.003 2 157 31 31 ASP HB3 H 2.538 0.002 2 158 32 32 ASP H H 7.583 0.002 1 159 32 32 ASP HA H 4.710 0.003 1 160 32 32 ASP HB2 H 2.889 0.007 2 161 32 32 ASP HB3 H 2.626 0.005 2 162 33 33 LEU H H 7.185 0.001 1 163 33 33 LEU HA H 4.118 0.002 1 164 33 33 LEU HB2 H 1.117 0.008 2 165 33 33 LEU HB3 H 0.842 0.005 2 166 33 33 LEU HD1 H -0.848 0.004 2 167 33 33 LEU HD2 H 0.102 0.002 2 168 33 33 LEU HG H 1.263 0.002 1 169 34 34 PRO HA H 4.524 0.007 1 170 34 34 PRO HB2 H 2.326 0.004 2 171 34 34 PRO HB3 H 2.481 0.006 2 172 34 34 PRO HD2 H 4.029 0.001 2 173 34 34 PRO HD3 H 3.554 0.005 2 174 34 34 PRO HG2 H 2.654 0.008 2 175 34 34 PRO HG3 H 2.654 0.008 2 176 35 35 ALA H H 7.909 0.003 1 177 35 35 ALA HA H 4.213 0.002 1 178 35 35 ALA HB H 1.570 0.000 1 179 36 36 ASP H H 8.497 0.001 1 180 36 36 ASP HA H 4.858 0.003 1 181 36 36 ASP HB2 H 2.783 0.000 2 182 36 36 ASP HB3 H 3.087 0.003 2 183 37 37 TRP H H 8.165 0.002 1 184 37 37 TRP HA H 4.817 0.003 1 185 37 37 TRP HB2 H 3.518 0.002 2 186 37 37 TRP HB3 H 3.624 0.003 2 187 37 37 TRP HD1 H 7.668 0.002 1 188 37 37 TRP HE1 H 11.835 0.001 1 189 37 37 TRP HE3 H 8.150 0.003 1 190 37 37 TRP HH2 H 9.587 0.002 1 191 37 37 TRP HZ2 H 8.120 0.005 1 192 37 37 TRP HZ3 H 8.711 0.002 1 193 38 38 VAL H H 7.429 0.002 1 194 38 38 VAL HA H 6.472 0.002 1 195 38 38 VAL HB H 3.425 0.006 1 196 38 38 VAL HG1 H 1.577 0.005 2 197 38 38 VAL HG2 H 1.318 0.002 2 198 39 39 CYS H H 11.767 0.003 1 199 39 39 CYS HB2 H 189.410 0.003 2 200 39 39 CYS HB3 H 167.640 0.003 2 201 40 40 PRO HA H 5.751 0.000 1 202 40 40 PRO HB2 H 0.417 0.007 2 203 40 40 PRO HB3 H 1.534 0.003 2 204 40 40 PRO HD2 H 4.460 0.000 2 205 40 40 PRO HG2 H -1.721 0.002 2 206 40 40 PRO HG3 H 1.088 0.007 2 207 41 41 VAL H H 15.050 0.003 1 208 41 41 VAL HA H 5.002 0.001 1 209 41 41 VAL HB H -26.120 0.003 1 210 41 41 VAL HG1 H -1.692 0.003 2 211 41 41 VAL HG2 H -7.639 0.003 2 212 42 42 CYS HA H 8.461 0.003 1 213 42 42 CYS HB2 H 362.040 0.003 2 214 42 42 CYS HB3 H 270.560 0.003 2 215 43 43 GLY HA2 H 6.946 0.006 2 216 43 43 GLY HA3 H 6.176 0.007 2 217 44 44 ALA HA H 2.019 0.003 1 218 44 44 ALA HB H -14.040 0.003 1 219 45 45 PRO HA H 5.165 0.006 1 220 45 45 PRO HB2 H 2.043 0.000 2 221 45 45 PRO HB3 H 1.309 0.007 2 222 45 45 PRO HG2 H 0.959 0.002 2 223 45 45 PRO HG3 H 1.040 0.004 2 224 46 46 LYS H H 8.900 0.003 1 225 46 46 LYS HA H 5.447 0.006 1 226 46 46 LYS HB2 H 2.591 0.010 2 227 46 46 LYS HB3 H 2.480 0.003 2 228 46 46 LYS HD2 H 1.814 0.003 2 229 46 46 LYS HD3 H 1.814 0.003 2 230 46 46 LYS HE2 H 2.892 0.006 2 231 46 46 LYS HE3 H 2.892 0.006 2 232 46 46 LYS HG2 H 2.031 0.011 2 233 46 46 LYS HG3 H 2.031 0.011 2 234 46 46 LYS HZ H 8.150 0.001 1 235 47 47 SER H H 8.079 0.005 1 236 47 47 SER HA H 4.370 0.000 1 237 47 47 SER HB2 H 3.787 0.000 2 238 47 47 SER HB3 H 3.849 0.000 2 239 48 48 GLU H H 7.891 0.002 1 240 48 48 GLU HA H 3.560 0.001 1 241 48 48 GLU HB2 H -1.470 0.002 2 242 48 48 GLU HB3 H -1.633 0.002 2 243 48 48 GLU HG2 H -0.674 0.001 2 244 48 48 GLU HG3 H 0.111 0.003 2 245 49 49 PHE H H 8.470 0.003 1 246 49 49 PHE HA H 6.898 0.001 1 247 49 49 PHE HB2 H 5.140 0.004 2 248 49 49 PHE HB3 H 4.211 0.002 2 249 49 49 PHE HD1 H 9.756 0.003 1 250 49 49 PHE HD2 H 9.756 0.003 1 251 49 49 PHE HE1 H 14.080 0.003 1 252 49 49 PHE HZ H 20.340 0.003 1 253 50 50 GLU H H 10.109 0.003 1 254 50 50 GLU HA H 5.184 0.004 1 255 50 50 GLU HB2 H 2.465 0.004 2 256 50 50 GLU HB3 H 2.386 0.000 2 257 50 50 GLU HG2 H 2.142 0.004 2 258 50 50 GLU HG3 H 2.215 0.003 2 259 51 51 ALA H H 8.919 0.003 1 260 51 51 ALA HA H 3.839 0.004 1 261 51 51 ALA HB H 1.221 0.002 1 262 52 52 ALA H H 8.529 0.002 1 263 52 52 ALA HA H 4.332 0.001 1 264 52 52 ALA HB H 1.445 0.000 1 stop_ save_