data_19027 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for rubredoxin type protein from Mycobacterium ulcerans ; _BMRB_accession_number 19027 _BMRB_flat_file_name bmr19027.str _Entry_type original _Submission_date 2013-02-11 _Accession_date 2013-02-11 _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 Barnwal 'Ravi P' . . 2 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 262 "13C chemical shifts" 206 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-12 original author . stop_ _Original_release_date 2013-03-12 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for rubredoxin type protein from Mycobacterium ulcerans' _Citation_status 'in preparation' _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 Barnwal 'Ravi P' . . 2 Varani Gabriele . . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rubredoxin type protein from Mycobacterium ulcerans' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label rubredoxin_type_protein $rubredoxin_type_protein 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_type_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rubredoxin_type_protein _Molecular_mass 6462.213 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MTAYRCPVCDYTYDEGKGDP REGFPAGTRWDQIPDDWCCP DCSVREKVDFERMGGK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 THR 3 3 ALA 4 4 TYR 5 5 ARG 6 6 CYS 7 7 PRO 8 8 VAL 9 9 CYS 10 10 ASP 11 11 TYR 12 12 THR 13 13 TYR 14 14 ASP 15 15 GLU 16 16 GLY 17 17 LYS 18 18 GLY 19 19 ASP 20 20 PRO 21 21 ARG 22 22 GLU 23 23 GLY 24 24 PHE 25 25 PRO 26 26 ALA 27 27 GLY 28 28 THR 29 29 ARG 30 30 TRP 31 31 ASP 32 32 GLN 33 33 ILE 34 34 PRO 35 35 ASP 36 36 ASP 37 37 TRP 38 38 CYS 39 39 CYS 40 40 PRO 41 41 ASP 42 42 CYS 43 43 SER 44 44 VAL 45 45 ARG 46 46 GLU 47 47 LYS 48 48 VAL 49 49 ASP 50 50 PHE 51 51 GLU 52 52 ARG 53 53 MET 54 54 GLY 55 55 GLY 56 56 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2M4Y "Rubredoxin Type Protein From Mycobacterium Ulcerans" 100.00 56 100.00 100.00 4.94e-32 EMBL CDM75406 "rubredoxin RubA [Mycobacterium marinum E11]" 100.00 56 100.00 100.00 4.94e-32 GB ABL04927 "rubredoxin RubA [Mycobacterium ulcerans Agy99]" 100.00 56 100.00 100.00 4.94e-32 GB ACC39750 "rubredoxin RubA [Mycobacterium marinum M]" 100.00 56 100.00 100.00 4.94e-32 GB AGC61411 "rubredoxin RubA [Mycobacterium liflandii 128FXT]" 100.00 56 100.00 100.00 4.94e-32 GB EPQ48959 "Rubredoxin [Mycobacterium sp. 012931]" 100.00 56 98.21 98.21 3.38e-31 GB EPQ70501 "Rubredoxin [Mycobacterium marinum str. Europe]" 100.00 56 100.00 100.00 4.94e-32 REF WP_011740542 "MULTISPECIES: rubredoxin [Mycobacterium]" 100.00 56 100.00 100.00 4.94e-32 REF WP_020788371 "Rubredoxin [Mycobacterium sp. 012931]" 100.00 56 98.21 98.21 3.38e-31 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $rubredoxin_type_protein 'High GC Gram+' 1809 Bacteria . Mycobacterium ulcerans 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_type_protein 'recombinant technology' . Escherichia coli . pET28a-AVA 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 $rubredoxin_type_protein 1.2 mM '[U-98% 15N]' $rubredoxin_type_protein 1.4 mM '[U-95% 13C; U-95% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 298 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name rubredoxin_type_protein _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 1 MET HA H 4.532 0.05 1 2 1 1 MET HB3 H 1.986 0.05 1 3 1 1 MET HG3 H 2.536 0.05 1 4 1 1 MET HE H 2.376 0.05 1 5 1 1 MET C C 175.970 0.10 1 6 1 1 MET CA C 56.739 0.10 1 7 1 1 MET CB C 34.430 0.10 1 8 2 2 THR H H 9.154 0.05 1 9 2 2 THR HA H 4.410 0.05 1 10 2 2 THR HB H 3.855 0.05 1 11 2 2 THR HG2 H 0.887 0.05 1 12 2 2 THR C C 171.369 0.10 1 13 2 2 THR CA C 61.966 0.10 1 14 2 2 THR CB C 71.197 0.10 1 15 2 2 THR CG2 C 21.765 0.10 1 16 2 2 THR N N 119.701 0.10 1 17 3 3 ALA H H 8.067 0.05 1 18 3 3 ALA HA H 5.485 0.05 1 19 3 3 ALA HB H 1.083 0.05 1 20 3 3 ALA C C 174.550 0.10 1 21 3 3 ALA CA C 51.136 0.10 1 22 3 3 ALA CB C 23.236 0.10 1 23 3 3 ALA N N 125.223 0.10 1 24 4 4 TYR H H 9.008 0.05 1 25 4 4 TYR HA H 4.834 0.05 1 26 4 4 TYR HB2 H 2.060 0.05 1 27 4 4 TYR HB3 H 2.247 0.05 1 28 4 4 TYR HD1 H 6.141 0.05 1 29 4 4 TYR HD2 H 6.141 0.05 1 30 4 4 TYR C C 174.331 0.10 1 31 4 4 TYR CA C 57.792 0.10 1 32 4 4 TYR CB C 44.073 0.10 1 33 4 4 TYR N N 119.327 0.10 1 34 5 5 ARG H H 9.374 0.05 1 35 5 5 ARG HA H 5.482 0.05 1 36 5 5 ARG HB2 H 1.669 0.05 1 37 5 5 ARG HB3 H 1.496 0.05 1 38 5 5 ARG HG3 H 1.279 0.05 1 39 5 5 ARG HD2 H 3.049 0.05 1 40 5 5 ARG HD3 H 2.972 0.05 1 41 5 5 ARG C C 174.456 0.10 1 42 5 5 ARG CA C 54.571 0.10 1 43 5 5 ARG CB C 36.478 0.10 1 44 5 5 ARG CG C 27.434 0.10 1 45 5 5 ARG CD C 44.308 0.10 1 46 5 5 ARG N N 122.617 0.10 1 47 6 6 CYS H H 9.180 0.05 1 48 6 6 CYS HA H 3.306 0.05 1 49 6 6 CYS CA C 57.218 0.10 1 50 6 6 CYS CB C 32.612 0.10 1 51 6 6 CYS N N 131.493 0.10 1 52 7 7 PRO HA H 4.383 0.05 1 53 7 7 PRO HB2 H 2.176 0.05 1 54 7 7 PRO HG2 H 1.939 0.05 1 55 7 7 PRO HG3 H 2.002 0.05 1 56 7 7 PRO HD3 H 3.496 0.05 1 57 7 7 PRO C C 177.281 0.10 1 58 7 7 PRO CA C 64.699 0.10 1 59 7 7 PRO CB C 33.138 0.10 1 60 7 7 PRO CG C 28.106 0.10 1 61 7 7 PRO CD C 50.625 0.10 1 62 8 8 VAL H H 9.396 0.05 1 63 8 8 VAL HA H 3.865 0.05 1 64 8 8 VAL HB H 2.241 0.05 1 65 8 8 VAL HG1 H 0.748 0.05 1 66 8 8 VAL HG2 H 0.699 0.05 1 67 8 8 VAL C C 177.405 0.10 1 68 8 8 VAL CA C 66.224 0.10 1 69 8 8 VAL CB C 33.281 0.10 1 70 8 8 VAL CG1 C 24.123 0.10 1 71 8 8 VAL CG2 C 21.845 0.10 1 72 8 8 VAL N N 125.048 0.10 1 73 9 9 CYS H H 8.536 0.05 1 74 9 9 CYS HA H 4.843 0.05 1 75 9 9 CYS HB2 H 2.401 0.05 1 76 9 9 CYS HB3 H 3.186 0.05 1 77 9 9 CYS C C 176.232 0.10 1 78 9 9 CYS CA C 59.872 0.10 1 79 9 9 CYS CB C 33.899 0.10 1 80 9 9 CYS N N 121.339 0.10 1 81 10 10 ASP H H 7.829 0.05 1 82 10 10 ASP HA H 4.231 0.05 1 83 10 10 ASP HB3 H 2.854 0.05 1 84 10 10 ASP C C 175.398 0.10 1 85 10 10 ASP CA C 58.005 0.10 1 86 10 10 ASP CB C 41.320 0.10 1 87 10 10 ASP N N 118.066 0.10 1 88 11 11 TYR H H 9.158 0.05 1 89 11 11 TYR HA H 4.163 0.05 1 90 11 11 TYR HB2 H 3.240 0.05 1 91 11 11 TYR HB3 H 3.076 0.05 1 92 11 11 TYR HD1 H 7.330 0.05 1 93 11 11 TYR HD2 H 7.330 0.05 1 94 11 11 TYR C C 174.865 0.10 1 95 11 11 TYR CA C 62.639 0.10 1 96 11 11 TYR CB C 40.242 0.10 1 97 11 11 TYR N N 127.926 0.10 1 98 12 12 THR H H 7.803 0.05 1 99 12 12 THR HA H 5.097 0.05 1 100 12 12 THR HB H 3.646 0.05 1 101 12 12 THR HG2 H 0.851 0.05 1 102 12 12 THR C C 172.419 0.10 1 103 12 12 THR CA C 61.689 0.10 1 104 12 12 THR CB C 72.538 0.10 1 105 12 12 THR CG2 C 21.473 0.10 1 106 12 12 THR N N 122.867 0.10 1 107 13 13 TYR H H 9.633 0.05 1 108 13 13 TYR HA H 4.498 0.05 1 109 13 13 TYR HB2 H 3.095 0.05 1 110 13 13 TYR HB3 H 3.342 0.05 1 111 13 13 TYR HD1 H 7.190 0.05 1 112 13 13 TYR HD2 H 7.190 0.05 1 113 13 13 TYR C C 172.434 0.10 1 114 13 13 TYR CA C 58.937 0.10 1 115 13 13 TYR CB C 41.423 0.10 1 116 13 13 TYR N N 128.551 0.10 1 117 14 14 ASP H H 8.871 0.05 1 118 14 14 ASP HA H 4.772 0.05 1 119 14 14 ASP HB2 H 2.116 0.05 1 120 14 14 ASP HB3 H 2.587 0.05 1 121 14 14 ASP C C 175.913 0.10 1 122 14 14 ASP CA C 52.819 0.10 1 123 14 14 ASP CB C 44.883 0.10 1 124 14 14 ASP N N 130.010 0.10 1 125 15 15 GLU H H 8.513 0.05 1 126 15 15 GLU HA H 3.871 0.05 1 127 15 15 GLU HB2 H 1.893 0.05 1 128 15 15 GLU HB3 H 2.121 0.05 1 129 15 15 GLU HG2 H 2.842 0.05 1 130 15 15 GLU HG3 H 2.760 0.05 1 131 15 15 GLU C C 177.377 0.10 1 132 15 15 GLU CA C 59.851 0.10 1 133 15 15 GLU CB C 33.567 0.10 1 134 15 15 GLU CG C 38.382 0.10 1 135 15 15 GLU N N 124.543 0.10 1 136 16 16 GLY H H 8.415 0.05 1 137 16 16 GLY HA3 H 3.710 0.05 1 138 16 16 GLY C C 175.805 0.10 1 139 16 16 GLY CA C 47.481 0.10 1 140 16 16 GLY N N 101.955 0.10 1 141 17 17 LYS H H 7.518 0.05 1 142 17 17 LYS HA H 4.243 0.05 1 143 17 17 LYS HB3 H 1.853 0.05 1 144 17 17 LYS HG3 H 1.280 0.05 1 145 17 17 LYS HD2 H 1.554 0.05 1 146 17 17 LYS HD3 H 1.737 0.05 1 147 17 17 LYS HE3 H 2.873 0.05 1 148 17 17 LYS C C 178.731 0.10 1 149 17 17 LYS CA C 57.830 0.10 1 150 17 17 LYS CB C 35.378 0.10 1 151 17 17 LYS CG C 25.737 0.10 1 152 17 17 LYS CD C 29.711 0.10 1 153 17 17 LYS CE C 42.915 0.10 1 154 17 17 LYS N N 118.967 0.10 1 155 18 18 GLY H H 8.340 0.05 1 156 18 18 GLY HA3 H 3.873 0.05 1 157 18 18 GLY C C 174.014 0.10 1 158 18 18 GLY CA C 45.196 0.10 1 159 18 18 GLY N N 105.920 0.10 1 160 19 19 ASP H H 9.398 0.05 1 161 19 19 ASP HA H 4.999 0.05 1 162 19 19 ASP CA C 53.849 0.10 1 163 19 19 ASP CB C 42.778 0.10 1 164 19 19 ASP N N 115.186 0.10 1 165 20 20 PRO HA H 4.085 0.05 1 166 20 20 PRO HB2 H 2.358 0.05 1 167 20 20 PRO HB3 H 2.004 0.05 1 168 20 20 PRO HG3 H 2.143 0.05 1 169 20 20 PRO HD2 H 3.742 0.05 1 170 20 20 PRO C C 179.781 0.10 1 171 20 20 PRO CA C 65.698 0.10 1 172 20 20 PRO CB C 33.153 0.10 1 173 20 20 PRO CG C 28.126 0.10 1 174 20 20 PRO CD C 51.827 0.10 1 175 21 21 ARG H H 8.130 0.05 1 176 21 21 ARG HA H 4.035 0.05 1 177 21 21 ARG HB3 H 2.043 0.05 1 178 21 21 ARG HG3 H 1.702 0.05 1 179 21 21 ARG HD3 H 3.254 0.05 1 180 21 21 ARG C C 178.035 0.10 1 181 21 21 ARG CA C 60.027 0.10 1 182 21 21 ARG CB C 30.792 0.10 1 183 21 21 ARG CG C 28.047 0.10 1 184 21 21 ARG CD C 44.383 0.10 1 185 21 21 ARG N N 119.558 0.10 1 186 22 22 GLU H H 7.351 0.05 1 187 22 22 GLU HA H 4.088 0.05 1 188 22 22 GLU HB2 H 1.580 0.05 1 189 22 22 GLU HB3 H 2.064 0.05 1 190 22 22 GLU HG2 H 2.531 0.05 1 191 22 22 GLU HG3 H 2.211 0.05 1 192 22 22 GLU C C 175.223 0.10 1 193 22 22 GLU CA C 55.606 0.10 1 194 22 22 GLU CB C 32.615 0.10 1 195 22 22 GLU CG C 37.631 0.10 1 196 22 22 GLU N N 115.743 0.10 1 197 23 23 GLY H H 7.418 0.05 1 198 23 23 GLY HA2 H 3.486 0.05 1 199 23 23 GLY HA3 H 3.772 0.05 1 200 23 23 GLY C C 173.653 0.10 1 201 23 23 GLY CA C 46.150 0.10 1 202 23 23 GLY N N 104.201 0.10 1 203 24 24 PHE H H 7.332 0.05 1 204 24 24 PHE HA H 5.348 0.05 1 205 24 24 PHE HB2 H 2.910 0.05 1 206 24 24 PHE HB3 H 3.039 0.05 1 207 24 24 PHE HD1 H 6.802 0.05 1 208 24 24 PHE HD2 H 6.802 0.05 1 209 24 24 PHE HE1 H 6.548 0.05 1 210 24 24 PHE HE2 H 6.548 0.05 1 211 24 24 PHE CA C 52.426 0.10 1 212 24 24 PHE CB C 40.179 0.10 1 213 24 24 PHE CD1 C 132.219 0.10 1 214 24 24 PHE CD2 C 132.219 0.10 1 215 24 24 PHE N N 119.913 0.10 1 216 25 25 PRO HA H 4.380 0.05 1 217 25 25 PRO HB2 H 1.837 0.05 1 218 25 25 PRO HB3 H 2.293 0.05 1 219 25 25 PRO HG3 H 1.795 0.05 1 220 25 25 PRO HD2 H 3.954 0.05 1 221 25 25 PRO HD3 H 3.783 0.05 1 222 25 25 PRO C C 176.423 0.10 1 223 25 25 PRO CA C 63.164 0.10 1 224 25 25 PRO CB C 33.773 0.10 1 225 25 25 PRO CG C 27.978 0.10 1 226 25 25 PRO CD C 52.308 0.10 1 227 26 26 ALA H H 8.807 0.05 1 228 26 26 ALA HA H 3.410 0.05 1 229 26 26 ALA HB H 1.260 0.05 1 230 26 26 ALA C C 177.828 0.10 1 231 26 26 ALA CA C 55.354 0.10 1 232 26 26 ALA CB C 18.850 0.10 1 233 26 26 ALA N N 125.017 0.10 1 234 27 27 GLY H H 8.047 0.05 1 235 27 27 GLY HA2 H 3.487 0.05 1 236 27 27 GLY HA3 H 4.159 0.05 1 237 27 27 GLY C C 174.600 0.10 1 238 27 27 GLY CA C 46.388 0.10 1 239 27 27 GLY N N 112.134 0.10 1 240 28 28 THR H H 7.629 0.05 1 241 28 28 THR HA H 3.864 0.05 1 242 28 28 THR HB H 4.185 0.05 1 243 28 28 THR HG2 H 0.776 0.05 1 244 28 28 THR C C 174.146 0.10 1 245 28 28 THR CA C 65.904 0.10 1 246 28 28 THR CB C 68.895 0.10 1 247 28 28 THR CG2 C 21.564 0.10 1 248 28 28 THR N N 117.918 0.10 1 249 29 29 ARG H H 8.621 0.05 1 250 29 29 ARG HA H 4.233 0.05 1 251 29 29 ARG HB2 H 1.995 0.05 1 252 29 29 ARG HB3 H 1.737 0.05 1 253 29 29 ARG HG3 H 1.525 0.05 1 254 29 29 ARG HD2 H 3.102 0.05 1 255 29 29 ARG HD3 H 3.191 0.05 1 256 29 29 ARG C C 177.469 0.10 1 257 29 29 ARG CA C 56.070 0.10 1 258 29 29 ARG CB C 32.377 0.10 1 259 29 29 ARG CG C 28.413 0.10 1 260 29 29 ARG CD C 43.691 0.10 1 261 29 29 ARG N N 129.298 0.10 1 262 30 30 TRP H H 10.310 0.05 1 263 30 30 TRP HA H 3.985 0.05 1 264 30 30 TRP HB2 H 2.991 0.05 1 265 30 30 TRP HB3 H 2.857 0.05 1 266 30 30 TRP HD1 H 6.523 0.05 1 267 30 30 TRP C C 178.407 0.10 1 268 30 30 TRP CA C 60.243 0.10 1 269 30 30 TRP CB C 32.213 0.10 1 270 30 30 TRP CD1 C 126.582 0.10 1 271 30 30 TRP N N 123.961 0.10 1 272 31 31 ASP H H 8.042 0.05 1 273 31 31 ASP HA H 4.093 0.05 1 274 31 31 ASP HB2 H 2.584 0.05 1 275 31 31 ASP HB3 H 2.474 0.05 1 276 31 31 ASP C C 176.435 0.10 1 277 31 31 ASP CA C 56.056 0.10 1 278 31 31 ASP CB C 40.739 0.10 1 279 31 31 ASP N N 111.781 0.10 1 280 32 32 GLN H H 7.787 0.05 1 281 32 32 GLN HA H 3.949 0.05 1 282 32 32 GLN HB3 H 1.959 0.05 1 283 32 32 GLN HG2 H 2.141 0.05 1 284 32 32 GLN HG3 H 2.149 0.05 1 285 32 32 GLN HE21 H 7.564 0.05 1 286 32 32 GLN HE22 H 6.730 0.05 1 287 32 32 GLN C C 175.655 0.10 1 288 32 32 GLN CA C 56.282 0.10 1 289 32 32 GLN CB C 30.867 0.10 1 290 32 32 GLN CG C 36.189 0.10 1 291 32 32 GLN CD C 180.620 0.10 1 292 32 32 GLN N N 117.006 0.10 1 293 32 32 GLN NE2 N 112.925 0.10 1 294 33 33 ILE H H 6.746 0.05 1 295 33 33 ILE HA H 3.306 0.05 1 296 33 33 ILE HB H 0.446 0.05 1 297 33 33 ILE HG12 H 0.195 0.05 1 298 33 33 ILE HG13 H -0.763 0.05 1 299 33 33 ILE HG2 H -0.535 0.05 1 300 33 33 ILE HD1 H -1.207 0.05 1 301 33 33 ILE CA C 59.158 0.10 1 302 33 33 ILE CB C 38.472 0.10 1 303 33 33 ILE CG1 C 27.359 0.10 1 304 33 33 ILE CG2 C 15.168 0.10 1 305 33 33 ILE CD1 C 11.044 0.10 1 306 33 33 ILE N N 125.130 0.10 1 307 34 34 PRO HA H 4.067 0.05 1 308 34 34 PRO HB2 H 2.262 0.05 1 309 34 34 PRO HB3 H 1.910 0.05 1 310 34 34 PRO HG3 H 2.058 0.05 1 311 34 34 PRO HD2 H 3.642 0.05 1 312 34 34 PRO HD3 H 3.211 0.05 1 313 34 34 PRO C C 176.375 0.10 1 314 34 34 PRO CA C 64.319 0.10 1 315 34 34 PRO CB C 33.598 0.10 1 316 34 34 PRO CG C 28.552 0.10 1 317 34 34 PRO CD C 52.151 0.10 1 318 35 35 ASP H H 8.323 0.05 1 319 35 35 ASP HA H 4.070 0.05 1 320 35 35 ASP HB2 H 2.368 0.05 1 321 35 35 ASP HB3 H 2.507 0.05 1 322 35 35 ASP C C 175.841 0.10 1 323 35 35 ASP CA C 57.984 0.10 1 324 35 35 ASP CB C 41.663 0.10 1 325 35 35 ASP N N 119.176 0.10 1 326 36 36 ASP H H 8.035 0.05 1 327 36 36 ASP HA H 4.484 0.05 1 328 36 36 ASP HB2 H 2.387 0.05 1 329 36 36 ASP HB3 H 2.830 0.05 1 330 36 36 ASP C C 175.704 0.10 1 331 36 36 ASP CA C 53.225 0.10 1 332 36 36 ASP CB C 40.353 0.10 1 333 36 36 ASP N N 113.960 0.10 1 334 37 37 TRP H H 7.524 0.05 1 335 37 37 TRP HA H 4.175 0.05 1 336 37 37 TRP HB2 H 2.946 0.05 1 337 37 37 TRP HB3 H 2.797 0.05 1 338 37 37 TRP HD1 H 7.261 0.05 1 339 37 37 TRP HE1 H 10.238 0.05 1 340 37 37 TRP C C 174.365 0.10 1 341 37 37 TRP CA C 60.445 0.10 1 342 37 37 TRP CB C 30.338 0.10 1 343 37 37 TRP CD1 C 127.095 0.10 1 344 37 37 TRP N N 123.373 0.10 1 345 38 38 CYS H H 6.987 0.05 1 346 38 38 CYS HA H 4.553 0.05 1 347 38 38 CYS HB2 H 2.207 0.05 1 348 38 38 CYS HB3 H 2.409 0.05 1 349 38 38 CYS C C 170.825 0.10 1 350 38 38 CYS CA C 56.470 0.10 1 351 38 38 CYS CB C 31.776 0.10 1 352 38 38 CYS N N 122.179 0.10 1 353 39 39 CYS H H 8.053 0.05 1 354 39 39 CYS HA H 3.585 0.05 1 355 39 39 CYS HB3 H 2.809 0.05 1 356 39 39 CYS CA C 58.215 0.10 1 357 39 39 CYS CB C 32.590 0.10 1 358 39 39 CYS N N 122.613 0.10 1 359 40 40 PRO HA H 3.989 0.05 1 360 40 40 PRO HB2 H 1.544 0.05 1 361 40 40 PRO HB3 H 2.066 0.05 1 362 40 40 PRO HG2 H 1.354 0.05 1 363 40 40 PRO HG3 H 1.566 0.05 1 364 40 40 PRO HD2 H 2.584 0.05 1 365 40 40 PRO HD3 H 3.096 0.05 1 366 40 40 PRO C C 176.898 0.10 1 367 40 40 PRO CA C 64.560 0.10 1 368 40 40 PRO CB C 33.524 0.10 1 369 40 40 PRO CG C 28.050 0.10 1 370 40 40 PRO CD C 52.344 0.10 1 371 41 41 ASP H H 8.514 0.05 1 372 41 41 ASP HA H 4.673 0.05 1 373 41 41 ASP HB2 H 2.989 0.05 1 374 41 41 ASP HB3 H 2.863 0.05 1 375 41 41 ASP C C 177.521 0.10 1 376 41 41 ASP CA C 56.575 0.10 1 377 41 41 ASP CB C 42.949 0.10 1 378 41 41 ASP N N 122.580 0.10 1 379 42 42 CYS H H 8.489 0.05 1 380 42 42 CYS HA H 4.575 0.05 1 381 42 42 CYS HB2 H 2.909 0.05 1 382 42 42 CYS HB3 H 2.753 0.05 1 383 42 42 CYS C C 176.608 0.10 1 384 42 42 CYS CA C 60.702 0.10 1 385 42 42 CYS CB C 32.325 0.10 1 386 42 42 CYS N N 120.989 0.10 1 387 43 43 SER H H 7.259 0.05 1 388 43 43 SER HA H 4.552 0.05 1 389 43 43 SER HB2 H 3.807 0.05 1 390 43 43 SER HB3 H 3.952 0.05 1 391 43 43 SER C C 174.781 0.10 1 392 43 43 SER CA C 60.651 0.10 1 393 43 43 SER CB C 63.609 0.10 1 394 43 43 SER N N 114.015 0.10 1 395 44 44 VAL H H 8.640 0.05 1 396 44 44 VAL HA H 4.391 0.05 1 397 44 44 VAL HB H 2.364 0.05 1 398 44 44 VAL HG2 H 0.839 0.05 1 399 44 44 VAL C C 176.216 0.10 1 400 44 44 VAL CA C 63.184 0.10 1 401 44 44 VAL CB C 33.595 0.10 1 402 44 44 VAL CG2 C 21.707 0.10 1 403 44 44 VAL N N 113.888 0.10 1 404 45 45 ARG H H 6.674 0.05 1 405 45 45 ARG HA H 4.726 0.05 1 406 45 45 ARG HB2 H 2.073 0.05 1 407 45 45 ARG HB3 H 1.678 0.05 1 408 45 45 ARG HG3 H 1.405 0.05 1 409 45 45 ARG HD2 H 3.426 0.05 1 410 45 45 ARG HD3 H 3.039 0.05 1 411 45 45 ARG C C 174.378 0.10 1 412 45 45 ARG CA C 54.492 0.10 1 413 45 45 ARG CB C 34.247 0.10 1 414 45 45 ARG CG C 27.889 0.10 1 415 45 45 ARG CD C 44.092 0.10 1 416 45 45 ARG N N 119.350 0.10 1 417 46 46 GLU H H 9.287 0.05 1 418 46 46 GLU HA H 4.795 0.05 1 419 46 46 GLU HB2 H 1.881 0.05 1 420 46 46 GLU HB3 H 2.239 0.05 1 421 46 46 GLU C C 176.797 0.10 1 422 46 46 GLU CA C 55.819 0.10 1 423 46 46 GLU CB C 33.988 0.10 1 424 46 46 GLU CG C 37.707 0.10 1 425 46 46 GLU N N 122.707 0.10 1 426 47 47 LYS H H 8.229 0.05 1 427 47 47 LYS HA H 3.633 0.05 1 428 47 47 LYS HB2 H 1.642 0.05 1 429 47 47 LYS HB3 H 1.800 0.05 1 430 47 47 LYS HG2 H 0.677 0.05 1 431 47 47 LYS HG3 H 0.924 0.05 1 432 47 47 LYS C C 179.071 0.10 1 433 47 47 LYS CA C 61.748 0.10 1 434 47 47 LYS CB C 35.084 0.10 1 435 47 47 LYS CG C 25.859 0.10 1 436 47 47 LYS CD C 30.577 0.10 1 437 47 47 LYS CE C 42.071 0.10 1 438 47 47 LYS N N 121.213 0.10 1 439 48 48 VAL H H 7.813 0.05 1 440 48 48 VAL HA H 4.088 0.05 1 441 48 48 VAL HB H 2.273 0.05 1 442 48 48 VAL HG1 H 0.942 0.05 1 443 48 48 VAL C C 175.267 0.10 1 444 48 48 VAL CA C 65.023 0.10 1 445 48 48 VAL CB C 32.425 0.10 1 446 48 48 VAL CG1 C 21.238 0.10 1 447 48 48 VAL N N 112.335 0.10 1 448 49 49 ASP H H 8.360 0.05 1 449 49 49 ASP HA H 4.879 0.05 1 450 49 49 ASP HB3 H 2.909 0.05 1 451 49 49 ASP C C 177.232 0.10 1 452 49 49 ASP CA C 55.900 0.10 1 453 49 49 ASP CB C 44.292 0.10 1 454 49 49 ASP N N 118.790 0.10 1 455 50 50 PHE H H 8.227 0.05 1 456 50 50 PHE HA H 4.528 0.05 1 457 50 50 PHE HB2 H 4.029 0.05 1 458 50 50 PHE HB3 H 2.839 0.05 1 459 50 50 PHE HD1 H 7.350 0.05 1 460 50 50 PHE HD2 H 7.350 0.05 1 461 50 50 PHE HE1 H 7.140 0.05 1 462 50 50 PHE HE2 H 7.140 0.05 1 463 50 50 PHE C C 176.351 0.10 1 464 50 50 PHE CA C 60.576 0.10 1 465 50 50 PHE CB C 41.373 0.10 1 466 50 50 PHE N N 121.477 0.10 1 467 51 51 GLU H H 9.170 0.05 1 468 51 51 GLU HA H 4.583 0.05 1 469 51 51 GLU HB2 H 1.852 0.05 1 470 51 51 GLU HB3 H 1.922 0.05 1 471 51 51 GLU HG2 H 2.125 0.05 1 472 51 51 GLU HG3 H 2.218 0.05 1 473 51 51 GLU C C 175.785 0.10 1 474 51 51 GLU CA C 55.664 0.10 1 475 51 51 GLU CB C 33.082 0.10 1 476 51 51 GLU CG C 36.970 0.10 1 477 51 51 GLU N N 120.869 0.10 1 478 52 52 ARG H H 8.810 0.05 1 479 52 52 ARG HA H 3.657 0.05 1 480 52 52 ARG HB2 H 1.460 0.05 1 481 52 52 ARG HB3 H 1.569 0.05 1 482 52 52 ARG HG2 H 1.199 0.05 1 483 52 52 ARG HG3 H 0.864 0.05 1 484 52 52 ARG HD3 H 2.976 0.05 1 485 52 52 ARG C C 176.531 0.10 1 486 52 52 ARG CA C 57.361 0.10 1 487 52 52 ARG CB C 31.394 0.10 1 488 52 52 ARG CG C 27.950 0.10 1 489 52 52 ARG CD C 44.376 0.10 1 490 52 52 ARG N N 126.629 0.10 1 491 53 53 MET H H 8.561 0.05 1 492 53 53 MET HA H 4.358 0.05 1 493 53 53 MET HB2 H 1.894 0.05 1 494 53 53 MET HB3 H 1.672 0.05 1 495 53 53 MET HG3 H 2.192 0.05 1 496 53 53 MET C C 176.545 0.10 1 497 53 53 MET CA C 56.209 0.10 1 498 53 53 MET CB C 33.611 0.10 1 499 53 53 MET CG C 32.610 0.10 1 500 53 53 MET N N 127.146 0.10 1 501 54 54 GLY H H 8.286 0.05 1 502 54 54 GLY HA3 H 3.869 0.05 1 503 54 54 GLY C C 174.379 0.10 1 504 54 54 GLY CA C 46.320 0.10 1 505 54 54 GLY N N 109.727 0.10 1 506 55 55 GLY H H 8.242 0.05 1 507 55 55 GLY HA3 H 3.846 0.05 1 508 55 55 GLY C C 173.142 0.10 1 509 55 55 GLY CA C 46.222 0.10 1 510 55 55 GLY N N 109.085 0.10 1 511 56 56 LYS H H 7.867 0.05 1 512 56 56 LYS HA H 4.083 0.05 1 513 56 56 LYS HE3 H 2.874 0.05 1 514 56 56 LYS CA C 58.761 0.10 1 515 56 56 LYS CB C 34.759 0.10 1 516 56 56 LYS CG C 25.775 0.10 1 517 56 56 LYS CD C 30.092 0.10 1 518 56 56 LYS CE C 41.833 0.10 1 519 56 56 LYS N N 125.672 0.10 1 stop_ save_