data_4050 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N Chemical Shift Assignments for Reduced Clostridium Pasteurianum Rubredoxin ; _BMRB_accession_number 4050 _BMRB_flat_file_name bmr4050.str _Entry_type original _Submission_date 1997-08-01 _Accession_date 1997-08-06 _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 Prantner Andrew M. . 2 Volkman Brian F. . 3 Wilkens Steven J. . 4 Xia Bin . . 5 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 217 "13C chemical shifts" 150 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1997-11-03 revision BMRB 'Author names revised' 1997-11-19 correction author 'citation corrected' 1998-02-24 correction author 'citation corrected' 1999-08-15 reformat BMRB 'format updated to NMR-STAR version 2.1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Prantner, A. M., Volkman, B. F., Wilkens, S. J., Xia, B., and Markley, J. L., "Assignment of 1H, 13C, 15N Signals of Reduced Clostridium Pasteurianum Rubredoxin: Oxidation State-Dependent Changes in Chemical Shifts and Relaxation Rates," J. Biomol. NMR 10, 411-412 (1997). ; _Citation_title ; Assignment of 1H, 13C, 15N Signals of Reduced Clostridium Pasteurianum Rubredoxin: Oxidation State-Dependent Changes in Chemical Shifts and Relaxation Rates ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98121548 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prantner Andrew M. . 2 Volkman Brian F. . 3 Wilkens Steven J. . 4 Xia Bin . . 5 Markley John L. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 10 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 411 _Page_last 412 _Year 1997 _Details . loop_ _Keyword NMR 'Nuclear Magnetic Resonance' 'Rubredoxin reduced' stop_ save_ ################################## # Molecular system description # ################################## save_Rubredoxin-red _Saveframe_category molecular_system _Mol_system_name Rubredoxin _Abbreviation_common Rdx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label rubredoxin $Rdx Fe(II) $FE2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function ; Rubredoxin is a component of the electron transport system and its function is undetermined ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Rdx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'rubredoxin peptide' _Abbreviation_common Rdx _Molecular_mass 6040 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; MKKYTCTVCGYIYNPEDGDP DNGVNPGTDFKDIPDDWVCP LCGVGKDQFEEVEE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 TYR 5 THR 6 CYS 7 THR 8 VAL 9 CYS 10 GLY 11 TYR 12 ILE 13 TYR 14 ASN 15 PRO 16 GLU 17 ASP 18 GLY 19 ASP 20 PRO 21 ASP 22 ASN 23 GLY 24 VAL 25 ASN 26 PRO 27 GLY 28 THR 29 ASP 30 PHE 31 LYS 32 ASP 33 ILE 34 PRO 35 ASP 36 ASP 37 TRP 38 VAL 39 CYS 40 PRO 41 LEU 42 CYS 43 GLY 44 VAL 45 GLY 46 LYS 47 ASP 48 GLN 49 PHE 50 GLU 51 GLU 52 VAL 53 GLU 54 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 4051 "rubredoxin peptide" 100.00 54 100.00 100.00 6.32e-30 BMRB 4066 rubredoxin 100.00 54 100.00 100.00 6.32e-30 BMRB 4137 rubredoxin 100.00 54 100.00 100.00 6.32e-30 BMRB 4182 "reduced rubredoxin" 100.00 54 100.00 100.00 6.32e-30 BMRB 4319 "rubredoxin peptide" 100.00 54 100.00 100.00 6.32e-30 BMRB 4320 "rubredoxin peptide" 100.00 54 100.00 100.00 6.32e-30 PDB 1B13 "Clostridium Pasteurianum Rubredoxin G10a Mutant" 100.00 54 98.15 98.15 1.91e-29 PDB 1B2J "Clostridium Pasteurianum Rubredoxin G43a Mutant" 100.00 54 98.15 98.15 1.91e-29 PDB 1BE7 "Clostridium Pasteurianum Rubredoxin C42s Mutant" 100.00 54 98.15 98.15 4.65e-29 PDB 1BFY "Solution Structure Of Reduced Clostridium Pasteurianum Rubredoxin, Nmr, 20 Structures" 98.15 54 100.00 100.00 6.80e-29 PDB 1C09 "Rubredoxin V44a Cp" 100.00 54 98.15 98.15 1.54e-29 PDB 1FHH "X-Ray Crystal Structure Of Oxidized Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1FHM "X-Ray Crystal Structure Of Reduced Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1IRN "Rubredoxin (zn-substituted) At 1.2 Angstroms Resolution" 100.00 54 100.00 100.00 6.32e-30 PDB 1IRO "Rubredoxin (Oxidized, Fe(Iii)) At 1.1 Angstroms Resolution" 100.00 54 100.00 100.00 6.32e-30 PDB 1R0F "Gallium-Substituted Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1R0G "Mercury-Substituted Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1R0H "Cobalt-Substituted Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1R0I "Cadmium-Substituted Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1R0J "Nickel-Substituted Rubredoxin" 100.00 54 100.00 100.00 6.32e-30 PDB 1SMM "Crystal Structure Of Cp Rd L41a Mutant In Oxidized State" 100.00 54 98.15 98.15 3.22e-29 PDB 1SMU "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 1 (Drop-Reduced)" 100.00 54 98.15 98.15 3.22e-29 PDB 1SMW "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 2 (Soaked)" 100.00 54 98.15 98.15 3.22e-29 PDB 1T9O "Crystal Structure Of V44g Cp Rubredoxin" 100.00 54 98.15 98.15 8.01e-29 PDB 1T9Q "Crystal Structure Of V44l Cp Rubredoxin" 100.00 54 98.15 100.00 1.27e-29 PDB 4MBS "Crystal Structure Of The Ccr5 Chemokine Receptor" 100.00 414 100.00 100.00 3.30e-35 PDB 4XNV "The Human P2y1 Receptor In Complex With Bptu" 100.00 421 100.00 100.00 4.50e-35 PDB 4XNW "The Human P2y1 Receptor In Complex With Mrs2500" 100.00 421 100.00 100.00 4.50e-35 GB AAA23279 "rubredoxin [Clostridium pasteurianum]" 100.00 54 100.00 100.00 6.32e-30 GB AJA49845 "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" 100.00 54 100.00 100.00 6.32e-30 GB AJA53833 "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" 100.00 54 100.00 100.00 6.32e-30 GB ELP57804 "Rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" 100.00 54 100.00 100.00 6.32e-30 GB KER11884 "Rubredoxin domain containing protein [Clostridium pasteurianum DSM 525 = ATCC 6013]" 100.00 54 100.00 100.00 6.32e-30 REF WP_003447684 "rubredoxin [Clostridium pasteurianum]" 100.00 54 100.00 100.00 6.32e-30 SP P00268 "RecName: Full=Rubredoxin; Short=Rd" 100.00 54 100.00 100.00 6.32e-30 stop_ save_ ############# # Ligands # ############# save_FE2 _Saveframe_category ligand _Mol_type non-polymer _Name_common "FE2 (FE (II) ION)" _BMRB_code . _PDB_code FE2 _Molecular_mass 55.845 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 11 10:21:09 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 2 . ? 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 $Rdx 'C. pasteurianum' 1501 Eubacteria Monera Clostridium pasteurianum stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Rdx 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3)pLysS plasmid pET3a 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 $Rubredoxin-red . mM 4 6 . 'Phosphate buffer' . mM 50 . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 na temperature 298 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . . $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_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 _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 . 1 MET HA H 4.17 0.015 1 2 . 1 MET HB2 H 2.05 0.015 2 3 . 1 MET HB3 H 2.31 0.015 2 4 . 1 MET HG2 H 2.64 0.015 2 5 . 1 MET HG3 H 2.75 0.015 2 6 . 1 MET C C 172.52 0.15 1 7 . 1 MET CA C 55.74 0.15 1 8 . 1 MET CB C 34.8 0.15 1 9 . 1 MET CG C 31.8 0.15 1 10 . 2 LYS H H 9.1 0.015 1 11 . 2 LYS HA H 4.52 0.015 1 12 . 2 LYS HB2 H 1.89 0.015 1 13 . 2 LYS HB3 H 1.89 0.015 1 14 . 2 LYS HG2 H 1.53 0.015 2 15 . 2 LYS HG3 H 1.63 0.015 2 16 . 2 LYS HD2 H 1.35 0.015 2 17 . 2 LYS HD3 H 1.41 0.015 2 18 . 2 LYS HE2 H 3.05 0.015 1 19 . 2 LYS HE3 H 3.05 0.015 1 20 . 2 LYS C C 176.15 0.15 1 21 . 2 LYS CA C 56.2 0.15 1 22 . 2 LYS CB C 34.07 0.15 1 23 . 2 LYS CG C 25.14 0.15 1 24 . 2 LYS CD C 24.34 0.15 1 25 . 2 LYS CE C 42.1 0.15 1 26 . 2 LYS N N 122.88 0.2 1 27 . 3 LYS H H 8.79 0.015 1 28 . 3 LYS HA H 4.93 0.015 1 29 . 3 LYS HB2 H 1.64 0.015 2 30 . 3 LYS HB3 H 1.8 0.015 2 31 . 3 LYS HG2 H 1.39 0.015 2 32 . 3 LYS HG3 H 1.73 0.015 2 33 . 3 LYS HD2 H 1.61 0.015 1 34 . 3 LYS HD3 H 1.61 0.015 1 35 . 3 LYS HE2 H 2.86 0.015 1 36 . 3 LYS HE3 H 2.86 0.015 1 37 . 3 LYS C C 175.75 0.15 1 38 . 3 LYS CA C 56.15 0.15 1 39 . 3 LYS CB C 33.79 0.15 1 40 . 3 LYS CG C 26.1 0.15 1 41 . 3 LYS CD C 29.61 0.15 1 42 . 3 LYS CE C 41.96 0.15 1 43 . 3 LYS N N 120.57 0.2 1 44 . 4 TYR H H 8.5 0.015 1 45 . 4 TYR HA H 5.48 0.015 1 46 . 4 TYR HB2 H 2.59 0.015 2 47 . 4 TYR HB3 H 2.79 0.015 2 48 . 4 TYR C C 175.13 0.15 1 49 . 4 TYR CA C 57.18 0.15 1 50 . 4 TYR CB C 44.12 0.15 1 51 . 4 TYR N N 118.54 0.2 1 52 . 5 THR H H 10.38 0.015 1 53 . 5 THR N N 123.55 0.2 1 54 . 12 ILE H H 6.15 0.015 1 55 . 12 ILE HA H 4.51 0.015 1 56 . 12 ILE HB H 1.04 0.015 1 57 . 12 ILE HG12 H 1.09 0.015 2 58 . 12 ILE HG13 H 1.7 0.015 2 59 . 12 ILE HG2 H 0.55 0.015 2 60 . 12 ILE HD1 H 0.89 0.015 2 61 . 12 ILE C C 173.95 0.15 1 62 . 12 ILE CA C 59.15 0.15 1 63 . 12 ILE CB C 39.81 0.15 1 64 . 12 ILE CG1 C 27.37 0.15 1 65 . 12 ILE CG2 C 17.07 0.15 1 66 . 12 ILE CD1 C 13.08 0.15 1 67 . 12 ILE N N 113.23 0.2 1 68 . 13 TYR H H 9.42 0.015 1 69 . 13 TYR HA H 3.97 0.015 1 70 . 13 TYR HB2 H 3.03 0.015 1 71 . 13 TYR HB3 H 3.03 0.015 1 72 . 13 TYR C C 172.96 0.15 1 73 . 13 TYR CA C 57.7 0.15 1 74 . 13 TYR CB C 38.82 0.15 1 75 . 13 TYR N N 126.03 0.2 1 76 . 14 ASN H H 8.19 0.015 1 77 . 14 ASN HA H 4.98 0.015 1 78 . 14 ASN HB2 H 2.29 0.015 2 79 . 14 ASN HB3 H 2.81 0.015 2 80 . 14 ASN HD21 H 7.05 0.015 2 81 . 14 ASN HD22 H 7.32 0.015 2 82 . 14 ASN CA C 47.65 0.15 1 83 . 14 ASN CB C 39.5 0.15 1 84 . 14 ASN N N 126.8 0.2 1 85 . 14 ASN ND2 N 112.86 0.2 1 86 . 15 PRO HA H 3.99 0.015 1 87 . 15 PRO HB2 H 1.89 0.015 2 88 . 15 PRO HB3 H 2.57 0.015 2 89 . 15 PRO HG2 H 1.92 0.015 2 90 . 15 PRO HG3 H 2.15 0.015 2 91 . 15 PRO HD2 H 3.92 0.015 1 92 . 15 PRO HD3 H 3.92 0.015 1 93 . 15 PRO C C 176.94 0.15 1 94 . 15 PRO CA C 64.33 0.15 1 95 . 15 PRO CB C 32.57 0.15 1 96 . 15 PRO CG C 27.87 0.15 1 97 . 15 PRO CD C 51.97 0.15 1 98 . 16 GLU H H 7.51 0.015 1 99 . 16 GLU HA H 3.77 0.015 1 100 . 16 GLU HB2 H 1.72 0.015 2 101 . 16 GLU HB3 H 1.8 0.015 2 102 . 16 GLU HG2 H 2.15 0.015 2 103 . 16 GLU HG3 H 2.21 0.015 2 104 . 16 GLU C C 177.21 0.15 1 105 . 16 GLU CA C 58.74 0.15 1 106 . 16 GLU CB C 29.33 0.15 1 107 . 16 GLU CG C 36.43 0.15 1 108 . 16 GLU N N 113.94 0.2 1 109 . 17 ASP H H 7.06 0.015 1 110 . 17 ASP HA H 4.6 0.015 1 111 . 17 ASP HB2 H 2.66 0.015 1 112 . 17 ASP HB3 H 2.66 0.015 1 113 . 17 ASP C C 177.92 0.15 1 114 . 17 ASP CA C 54.97 0.15 1 115 . 17 ASP CB C 42.8 0.15 1 116 . 17 ASP N N 115.92 0.2 1 117 . 18 GLY H H 7.86 0.015 1 118 . 18 GLY HA2 H 3.48 0.015 2 119 . 18 GLY HA3 H 3.91 0.015 2 120 . 18 GLY C C 173.21 0.15 1 121 . 18 GLY CA C 44.77 0.15 1 122 . 18 GLY N N 105.55 0.2 1 123 . 19 ASP H H 8.48 0.015 1 124 . 19 ASP HA H 4.96 0.015 1 125 . 19 ASP HB2 H 2.86 0.015 1 126 . 19 ASP HB3 H 2.86 0.015 1 127 . 19 ASP CA C 53.17 0.15 1 128 . 19 ASP CB C 40.79 0.15 1 129 . 19 ASP N N 117.67 0.2 1 130 . 20 PRO HA H 4.08 0.015 1 131 . 20 PRO HB2 H 2.29 0.015 2 132 . 20 PRO HB3 H 2.1 0.015 2 133 . 20 PRO HG2 H 2.02 0.015 1 134 . 20 PRO HG3 H 2.02 0.015 1 135 . 20 PRO HD2 H 3.76 0.015 1 136 . 20 PRO HD3 H 3.76 0.015 1 137 . 20 PRO C C 179.64 0.15 1 138 . 20 PRO CA C 65.63 0.15 1 139 . 20 PRO CB C 32.1 0.15 1 140 . 20 PRO CG C 27.51 0.15 1 141 . 20 PRO CD C 50.71 0.15 1 142 . 21 ASP H H 9.31 0.015 1 143 . 21 ASP HA H 4.46 0.015 1 144 . 21 ASP HB2 H 2.63 0.015 2 145 . 21 ASP HB3 H 2.72 0.015 2 146 . 21 ASP C C 176.83 0.15 1 147 . 21 ASP CA C 56.65 0.15 1 148 . 21 ASP CB C 40.04 0.15 1 149 . 21 ASP N N 120.51 0.2 1 150 . 22 ASN H H 7.75 0.015 1 151 . 22 ASN HA H 5.29 0.015 1 152 . 22 ASN HB2 H 3.15 0.015 2 153 . 22 ASN HB3 H 3.3 0.015 2 154 . 22 ASN HD21 H 7.26 0.015 2 155 . 22 ASN HD22 H 9.4 0.015 2 156 . 22 ASN C C 175.44 0.15 1 157 . 22 ASN CA C 52.47 0.15 1 158 . 22 ASN CB C 39.63 0.15 1 159 . 22 ASN N N 114.6 0.2 1 160 . 22 ASN ND2 N 120.22 0.2 1 161 . 23 GLY H H 7.67 0.015 1 162 . 23 GLY HA2 H 3.88 0.015 2 163 . 23 GLY HA3 H 4.23 0.015 2 164 . 23 GLY C C 173.86 0.15 1 165 . 23 GLY CA C 46.2 0.15 1 166 . 23 GLY N N 105.14 0.2 1 167 . 24 VAL H H 7.49 0.015 1 168 . 24 VAL HA H 4.2 0.015 1 169 . 24 VAL HB H 1.93 0.015 1 170 . 24 VAL HG1 H 0.73 0.015 2 171 . 24 VAL HG2 H 0.79 0.015 2 172 . 24 VAL C C 175.81 0.15 1 173 . 24 VAL CA C 61.18 0.15 1 174 . 24 VAL CB C 31.63 0.15 1 175 . 24 VAL CG1 C 20.7 0.15 2 176 . 24 VAL CG2 C 21.59 0.15 2 177 . 24 VAL N N 121.74 0.2 1 178 . 25 ASN H H 8.86 0.015 1 179 . 25 ASN HA H 4.73 0.015 1 180 . 25 ASN HB2 H 2.42 0.015 2 181 . 25 ASN HB3 H 2.73 0.015 2 182 . 25 ASN HD21 H 7.01 0.015 2 183 . 25 ASN HD22 H 7.68 0.015 2 184 . 25 ASN CA C 52.36 0.15 1 185 . 25 ASN CB C 36.82 0.15 1 186 . 25 ASN N N 127.63 0.2 1 187 . 25 ASN ND2 N 113.3 0.2 1 188 . 26 PRO HA H 3.65 0.015 1 189 . 26 PRO HB2 H 1.73 0.015 2 190 . 26 PRO HB3 H 2.39 0.015 2 191 . 26 PRO HG2 H 1.96 0.015 2 192 . 26 PRO HG3 H 2.07 0.015 2 193 . 26 PRO HD2 H 3.59 0.015 2 194 . 26 PRO HD3 H 3.74 0.015 2 195 . 26 PRO C C 176.19 0.15 1 196 . 26 PRO CA C 64.23 0.15 1 197 . 26 PRO CB C 31.46 0.15 1 198 . 26 PRO CG C 27.41 0.15 1 199 . 26 PRO CD C 50.98 0.15 1 200 . 27 GLY H H 8.64 0.015 1 201 . 27 GLY HA2 H 3.41 0.015 2 202 . 27 GLY HA3 H 4.13 0.015 2 203 . 27 GLY C C 173.76 0.15 1 204 . 27 GLY CA C 45.25 0.15 1 205 . 27 GLY N N 112.68 0.2 1 206 . 28 THR H H 7.01 0.015 1 207 . 28 THR HA H 3.76 0.015 1 208 . 28 THR HB H 4.15 0.015 1 209 . 28 THR HG2 H 1.09 0.015 2 210 . 28 THR C C 173.56 0.15 1 211 . 28 THR CA C 68.81 0.15 1 212 . 28 THR CB C 62.59 0.15 1 213 . 28 THR CG2 C 21.11 0.15 1 214 . 28 THR N N 116.13 0.2 1 215 . 29 ASP H H 9.44 0.015 1 216 . 29 ASP HA H 4.6 0.015 1 217 . 29 ASP HB2 H 2.66 0.015 1 218 . 29 ASP HB3 H 2.66 0.015 1 219 . 29 ASP C C 176.92 0.15 1 220 . 29 ASP CA C 54.95 0.15 1 221 . 29 ASP CB C 42.8 0.15 1 222 . 29 ASP N N 132.23 0.2 1 223 . 30 PHE H H 9.54 0.015 1 224 . 30 PHE HA H 3.29 0.015 1 225 . 30 PHE HB2 H 2.27 0.015 2 226 . 30 PHE HB3 H 2.77 0.015 2 227 . 30 PHE C C 177.93 0.15 1 228 . 30 PHE CA C 61.17 0.15 1 229 . 30 PHE CB C 41.63 0.15 1 230 . 30 PHE N N 128.59 0.2 1 231 . 31 LYS H H 8.98 0.015 1 232 . 31 LYS HA H 3.83 0.015 1 233 . 31 LYS HB2 H 1.72 0.015 2 234 . 31 LYS HB3 H 1.8 0.015 2 235 . 31 LYS HG2 H 1.36 0.015 2 236 . 31 LYS HG3 H 1.41 0.015 2 237 . 31 LYS HD2 H 1.72 0.015 1 238 . 31 LYS HD3 H 1.72 0.015 1 239 . 31 LYS HE2 H 3.06 0.015 1 240 . 31 LYS HE3 H 3.06 0.015 1 241 . 31 LYS C C 176.62 0.15 1 242 . 31 LYS CA C 58.35 0.15 1 243 . 31 LYS CB C 31.4 0.15 1 244 . 31 LYS CG C 24.35 0.15 1 245 . 31 LYS CD C 29.13 0.15 1 246 . 31 LYS CE C 42.01 0.15 1 247 . 31 LYS N N 115.42 0.2 1 248 . 32 ASP H H 7.74 0.015 1 249 . 32 ASP HA H 4.53 0.015 1 250 . 32 ASP HB2 H 2.51 0.015 1 251 . 32 ASP HB3 H 2.51 0.015 1 252 . 32 ASP C C 176.22 0.15 1 253 . 32 ASP CA C 54.48 0.15 1 254 . 32 ASP CB C 41.8 0.15 1 255 . 32 ASP N N 116.98 0.2 1 256 . 33 ILE H H 6.9 0.015 1 257 . 33 ILE HA H 3.66 0.015 1 258 . 33 ILE HB H 0.67 0.015 1 259 . 33 ILE HG12 H 0.12 0.015 2 260 . 33 ILE HG13 H 1.04 0.015 2 261 . 33 ILE HG2 H 0.36 0.015 1 262 . 33 ILE HD1 H -1.11 0.015 1 263 . 33 ILE CA C 64.31 0.15 1 264 . 33 ILE CB C 38.67 0.15 1 265 . 33 ILE CG1 C 27.87 0.15 1 266 . 33 ILE CG2 C 16.03 0.15 1 267 . 33 ILE CD1 C 12.3 0.15 1 268 . 33 ILE N N 124.55 0.2 1 269 . 34 PRO HA H 4.35 0.015 1 270 . 34 PRO HB2 H 2.2 0.015 2 271 . 34 PRO HB3 H 2.49 0.015 2 272 . 34 PRO HG2 H 2.03 0.015 2 273 . 34 PRO HG3 H 2.2 0.015 2 274 . 34 PRO HD2 H 3.41 0.015 2 275 . 34 PRO HD3 H 3.85 0.015 2 276 . 34 PRO C C 176.41 0.15 1 277 . 34 PRO CA C 63.61 0.15 1 278 . 34 PRO CB C 33.03 0.15 1 279 . 34 PRO CG C 27.82 0.15 1 280 . 34 PRO CD C 51.49 0.15 1 281 . 35 ASP H H 8.44 0.015 1 282 . 35 ASP HA H 4.3 0.015 1 283 . 35 ASP HB2 H 2.63 0.015 2 284 . 35 ASP HB3 H 2.74 0.015 2 285 . 35 ASP C C 176.24 0.15 1 286 . 35 ASP CA C 56.81 0.15 1 287 . 35 ASP CB C 40.75 0.15 1 288 . 35 ASP N N 118.3 0.2 1 289 . 36 ASP H H 8.35 0.015 1 290 . 36 ASP HA H 4.7 0.015 1 291 . 36 ASP HB2 H 2.73 0.015 2 292 . 36 ASP HB3 H 3.01 0.015 2 293 . 36 ASP C C 175.88 0.15 1 294 . 36 ASP CA C 53.22 0.15 1 295 . 36 ASP CB C 39.81 0.15 1 296 . 36 ASP N N 115.27 0.2 1 297 . 37 TRP H H 7.86 0.015 1 298 . 37 TRP HA H 4.63 0.015 1 299 . 37 TRP HB2 H 3.2 0.015 1 300 . 37 TRP HB3 H 3.2 0.015 1 301 . 37 TRP HE1 H 11.77 0.015 1 302 . 37 TRP C C 175.8 0.15 1 303 . 37 TRP CA C 60.01 0.15 1 304 . 37 TRP CB C 30.91 0.15 1 305 . 37 TRP N N 124.75 0.2 1 306 . 37 TRP NE1 N 131.23 0.2 1 307 . 38 VAL H H 7.28 0.015 1 308 . 38 VAL CA C 70.39 0.15 1 309 . 38 VAL CB C 37.5 0.15 1 310 . 38 VAL N N 122.86 0.2 1 311 . 45 GLY H H 6.9 0.015 1 312 . 45 GLY HA2 H 3.57 0.015 2 313 . 45 GLY HA3 H 4.39 0.015 2 314 . 45 GLY C C 173.91 0.15 1 315 . 45 GLY CA C 44.56 0.15 1 316 . 45 GLY N N 105.01 0.2 1 317 . 46 LYS H H 8.4 0.015 1 318 . 46 LYS HA H 4.09 0.015 1 319 . 46 LYS HB2 H 1.89 0.015 1 320 . 46 LYS HB3 H 1.89 0.015 1 321 . 46 LYS HG2 H 1.32 0.015 2 322 . 46 LYS HG3 H 1.88 0.015 2 323 . 46 LYS HD2 H 1.32 0.015 2 324 . 46 LYS HD3 H 1.43 0.015 2 325 . 46 LYS HE2 H 1.63 0.015 2 326 . 46 LYS HE3 H 2.29 0.015 2 327 . 46 LYS C C 178.11 0.15 1 328 . 46 LYS CA C 60.29 0.15 1 329 . 46 LYS CB C 33.05 0.15 1 330 . 46 LYS CG C 26.03 0.15 1 331 . 46 LYS CD C 29.25 0.15 1 332 . 46 LYS CE C 41.46 0.15 1 333 . 46 LYS N N 115.95 0.2 1 334 . 47 ASP H H 8.52 0.015 1 335 . 47 ASP HA H 4.36 0.015 1 336 . 47 ASP HB2 H 2.49 0.015 1 337 . 47 ASP HB3 H 2.49 0.015 1 338 . 47 ASP C C 176.46 0.15 1 339 . 47 ASP CA C 54.99 0.15 1 340 . 47 ASP CB C 39.08 0.15 1 341 . 47 ASP N N 115.15 0.2 1 342 . 48 GLN H H 7.19 0.015 1 343 . 48 GLN C C 174.82 0.15 1 344 . 48 GLN CA C 53.66 0.15 1 345 . 48 GLN CB C 32.77 0.15 1 346 . 48 GLN N N 116.14 0.2 1 347 . 49 PHE H H 7.87 0.015 1 348 . 49 PHE HA H 3.98 0.015 1 349 . 49 PHE HB2 H 3.00 0.015 2 350 . 49 PHE HB3 H 3.09 0.015 2 351 . 49 PHE C C 176.59 0.15 1 352 . 49 PHE CA C 57.71 0.15 1 353 . 49 PHE CB C 38.91 0.15 1 354 . 49 PHE N N 122.76 0.2 1 355 . 50 GLU H H 10.06 0.015 1 356 . 50 GLU HA H 5.15 0.015 1 357 . 50 GLU HB2 H 2.31 0.015 2 358 . 50 GLU HB3 H 2.36 0.015 2 359 . 50 GLU HG2 H 2.61 0.015 2 360 . 50 GLU HG3 H 2.73 0.015 2 361 . 50 GLU C C 174.98 0.15 1 362 . 50 GLU CA C 54.21 0.15 1 363 . 50 GLU CB C 34.02 0.15 1 364 . 50 GLU CG C 35.67 0.15 1 365 . 50 GLU N N 119.81 0.2 1 366 . 51 GLU H H 9.02 0.015 1 367 . 51 GLU HA H 3.45 0.015 1 368 . 51 GLU HB2 H 1.79 0.015 1 369 . 51 GLU HB3 H 1.79 0.015 1 370 . 51 GLU HG2 H 1.92 0.015 2 371 . 51 GLU HG3 H 1.99 0.015 2 372 . 51 GLU C C 176.37 0.15 1 373 . 51 GLU CA C 57.15 0.15 1 374 . 51 GLU CB C 30.65 0.15 1 375 . 51 GLU CG C 36.44 0.15 1 376 . 51 GLU N N 125.27 0.2 1 377 . 52 VAL H H 8.46 0.015 1 378 . 52 VAL HA H 4.22 0.015 1 379 . 52 VAL HB H 2.04 0.015 1 380 . 52 VAL HG1 H 1.09 0.015 2 381 . 52 VAL HG2 H 1.05 0.015 2 382 . 52 VAL C C 175.97 0.15 1 383 . 52 VAL CA C 62.52 0.15 1 384 . 52 VAL CB C 32.52 0.15 1 385 . 52 VAL CG1 C 22.13 0.15 2 386 . 52 VAL CG2 C 21.19 0.15 2 387 . 52 VAL N N 125.87 0.2 1 388 . 53 GLU H H 8.78 0.015 1 389 . 53 GLU HA H 4.45 0.015 1 390 . 53 GLU HB2 H 2.05 0.015 2 391 . 53 GLU HB3 H 2.15 0.015 2 392 . 53 GLU HG2 H 2.37 0.015 2 393 . 53 GLU HG3 H 2.42 0.015 2 394 . 53 GLU C C 175.39 0.15 1 395 . 53 GLU CA C 56.62 0.15 1 396 . 53 GLU CB C 30.00 0.15 1 397 . 53 GLU CG C 35.7 0.15 1 398 . 53 GLU N N 128.29 0.2 1 399 . 54 GLU H H 8.12 0.015 1 400 . 54 GLU HA H 4.23 0.015 1 401 . 54 GLU HB2 H 1.94 0.015 2 402 . 54 GLU HB3 H 2.09 0.015 2 403 . 54 GLU HG2 H 2.24 0.015 1 404 . 54 GLU HG3 H 2.24 0.015 1 405 . 54 GLU CA C 57.82 0.15 1 406 . 54 GLU CB C 31.52 0.15 1 407 . 54 GLU CG C 36.55 0.15 1 408 . 54 GLU N N 128.23 0.2 1 stop_ save_