data_10024 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for the Rhodobacter sphaeroides PufX membrane protein ; _BMRB_accession_number 10024 _BMRB_flat_file_name bmr10024.str _Entry_type original _Submission_date 2006-08-03 _Accession_date 2006-08-03 _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 Wang Zheng-Yu . . 2 Suzuki H. . . 3 Kudo M. . . 4 Kobayashi M. . . 5 Nozawa T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 302 "13C chemical shifts" 133 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-06-13 original author . stop_ _Original_release_date 2007-06-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the Rhodobacter sphaeroides PufX membrane protein: implications for the quinone exchange and protein-protein interactions. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17335288 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Zheng-Yu . . 2 Suzuki H. . . 3 Kobayashi M. . . 4 Nozawa T. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3635 _Page_last 3642 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PufX _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $PufX_polypeptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PufX_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PufX polypeptide' _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; ADKTIFNDHLNTNPKTNLRL WVAFQMMKGAGWAGGVFFGT LLLIGFFRVVGRMLPIQENQ APAPNITGALEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ASP 3 3 LYS 4 4 THR 5 5 ILE 6 6 PHE 7 7 ASN 8 8 ASP 9 9 HIS 10 10 LEU 11 11 ASN 12 12 THR 13 13 ASN 14 14 PRO 15 15 LYS 16 16 THR 17 17 ASN 18 18 LEU 19 19 ARG 20 20 LEU 21 21 TRP 22 22 VAL 23 23 ALA 24 24 PHE 25 25 GLN 26 26 MET 27 27 MET 28 28 LYS 29 29 GLY 30 30 ALA 31 31 GLY 32 32 TRP 33 33 ALA 34 34 GLY 35 35 GLY 36 36 VAL 37 37 PHE 38 38 PHE 39 39 GLY 40 40 THR 41 41 LEU 42 42 LEU 43 43 LEU 44 44 ILE 45 45 GLY 46 46 PHE 47 47 PHE 48 48 ARG 49 49 VAL 50 50 VAL 51 51 GLY 52 52 ARG 53 53 MET 54 54 LEU 55 55 PRO 56 56 ILE 57 57 GLN 58 58 GLU 59 59 ASN 60 60 GLN 61 61 ALA 62 62 PRO 63 63 ALA 64 64 PRO 65 65 ASN 66 66 ILE 67 67 THR 68 68 GLY 69 69 ALA 70 70 LEU 71 71 GLU 72 72 HIS 73 73 HIS 74 74 HIS 75 75 HIS 76 76 HIS 77 77 HIS 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 PDB 2DW3 "Solution Structure Of The Rhodobacter Sphaeroides Pufx Membrane Protein" 100.00 77 100.00 100.00 3.70e-48 PDB 2ITA "Solution Structure Of Pufx From Rhodobacter Sphaeroides" 89.61 70 100.00 100.00 9.98e-42 PDB 2NRG "Solution Structure Of Pufx From Rhodobacter Sphaeroides (Minimised Average)" 92.21 82 100.00 100.00 2.70e-43 PDB 4JC9 "Rc-lh1-pufx Dimer Complex From Rhodobacter Sphaeroides" 92.21 82 100.00 100.00 2.70e-43 PDB 4JCB "Rc-lh1-pufx Dimer Complex From Rhodobacter Sphaeroides" 92.21 82 100.00 100.00 2.70e-43 EMBL CAB38756 "PUFX protien [Rhodobacter sphaeroides]" 92.21 82 100.00 100.00 2.70e-43 GB AAA26129 "putative intrinsic membrane protein [Rhodobacter sphaeroides]" 92.21 82 100.00 100.00 2.70e-43 GB AAF24306 "PufX [Rhodobacter sphaeroides]" 92.21 82 100.00 100.00 2.70e-43 GB ABA79427 "Intrinsic membrane pufX protein [Rhodobacter sphaeroides 2.4.1]" 92.21 82 100.00 100.00 2.70e-43 GB ABN77002 "intrinsic membrane PufX protien [Rhodobacter sphaeroides ATCC 17029]" 92.21 82 100.00 100.00 2.70e-43 GB ACM01440 "Intrinsic membrane protein PufX [Rhodobacter sphaeroides KD131]" 92.21 82 100.00 100.00 2.70e-43 REF WP_002720419 "MULTISPECIES: intrinsic membrane protein PufX [Rhodobacter]" 92.21 82 100.00 100.00 2.70e-43 REF YP_353328 "Intrinsic membrane pufX protein [Rhodobacter sphaeroides 2.4.1]" 92.21 82 100.00 100.00 2.70e-43 SP P13402 "RecName: Full=Intrinsic membrane protein PufX" 92.21 82 100.00 100.00 2.70e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction $PufX_polypeptide 'Rhodobacter sphaeroides' 1063 bacteria 'Not applicable' Rhodobacter sphaeroides no 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 $PufX_polypeptide 'recombinant technology' . . . . . 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 $PufX_polypeptide 2 mM '[U-13C; U-15N]' Chloroform 50 % . Methanol 50 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance DRX400' _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_HSQC-TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC-TOCSY _Sample_label $sample_1 save_ save_HSQC-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC-NOESY _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_CBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_HSQC-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HSQC-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HSQC-NOESY _Saveframe_category NMR_applied_experiment _Experiment_name HSQC-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNHA _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_cs_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 DSS C 13 'methyl carbons' ppm 0 external indirect . . . DSS H 1 'methyl protons' ppm 0 external indirect . . . Urea N 15 nitrogen ppm 77 external indirect . . . 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_cs_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HSQC-TOCSY HSQC-NOESY HNCA HN(CO)CA CBCANH CBCA(CO)NH HNHA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $cs_reference_1 _Mol_system_component_name 'subunit 1' _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 ALA CA C 54.578 0.01 1 2 1 1 ALA CB C 18.439 0.01 1 3 2 2 ASP H H 8.86 0.01 1 4 2 2 ASP CA C 56.565 0.01 1 5 2 2 ASP CB C 37.79 0.01 1 6 2 2 ASP N N 117.16 0.01 1 7 3 3 LYS H H 8.41 0.01 1 8 3 3 LYS HA H 4.32 0.01 1 9 3 3 LYS CA C 56.695 0.01 1 10 3 3 LYS CB C 32.124 0.01 1 11 3 3 LYS N N 119.87 0.01 1 12 4 4 THR H H 8.1 0.01 1 13 4 4 THR HA H 4.27 0.01 1 14 4 4 THR HB H 4.27 0.01 1 15 4 4 THR HG2 H 1.23 0.01 1 16 4 4 THR CA C 62.49 0.01 1 17 4 4 THR CB C 69.829 0.01 1 18 4 4 THR N N 112.46 0.01 1 19 5 5 ILE H H 7.87 0.01 1 20 5 5 ILE HA H 3.95 0.01 1 21 5 5 ILE HB H 1.77 0.01 1 22 5 5 ILE HG12 H 0.72 0.01 1 23 5 5 ILE HG13 H 0.72 0.01 1 24 5 5 ILE HG2 H 0.72 0.01 1 25 5 5 ILE HD1 H 0.72 0.01 1 26 5 5 ILE CA C 62.75 0.01 1 27 5 5 ILE CB C 37.325 0.01 1 28 5 5 ILE N N 117.25 0.01 1 29 6 6 PHE H H 7.69 0.01 1 30 6 6 PHE HA H 4.4 0.01 1 31 6 6 PHE HB2 H 3.21 0.01 1 32 6 6 PHE HB3 H 3 0.01 1 33 6 6 PHE CA C 59.25 0.01 1 34 6 6 PHE CB C 38.309 0.01 1 35 6 6 PHE N N 118.04 0.01 1 36 7 7 ASN H H 8.04 0.01 1 37 7 7 ASN HA H 4.6 0.01 1 38 7 7 ASN HB2 H 2.82 0.01 1 39 7 7 ASN HB3 H 2.82 0.01 1 40 7 7 ASN HD21 H 7.63 0.01 1 41 7 7 ASN HD22 H 6.92 0.01 1 42 7 7 ASN CA C 53.70 0.01 1 43 7 7 ASN CB C 38.321 0.01 1 44 7 7 ASN N N 116.13 0.01 1 45 7 7 ASN ND2 N 108.39 0.01 1 46 8 8 ASP H H 8.17 0.01 1 47 8 8 ASP HA H 4.57 0.01 1 48 8 8 ASP HB2 H 2.86 0.01 1 49 8 8 ASP HB3 H 2.86 0.01 1 50 8 8 ASP CA C 53.665 0.01 1 51 8 8 ASP CB C 37.056 0.01 1 52 8 8 ASP N N 117.1 0.01 1 53 9 9 HIS H H 8.11 0.01 1 54 9 9 HIS HA H 4.55 0.01 1 55 9 9 HIS HB2 H 3.27 0.01 1 56 9 9 HIS HB3 H 3.27 0.01 1 57 9 9 HIS CA C 55.882 0.01 1 58 9 9 HIS CB C 27.878 0.01 1 59 9 9 HIS N N 115.23 0.01 1 60 10 10 LEU H H 8.06 0.01 1 61 10 10 LEU HA H 4.07 0.01 1 62 10 10 LEU HB2 H 1.89 0.01 1 63 10 10 LEU HB3 H 1.62 0.01 1 64 10 10 LEU HG H 1.62 0.01 1 65 10 10 LEU CA C 55.772 0.01 1 66 10 10 LEU CB C 41.602 0.01 1 67 10 10 LEU N N 118.45 0.01 1 68 11 11 ASN H H 8.25 0.01 1 69 11 11 ASN HA H 4.45 0.01 1 70 11 11 ASN HB2 H 3.28 0.01 1 71 11 11 ASN HB3 H 2.82 0.01 1 72 11 11 ASN HD21 H 7.55 0.01 1 73 11 11 ASN HD22 H 6.71 0.01 1 74 11 11 ASN CA C 53.447 0.01 1 75 11 11 ASN CB C 38.315 0.01 1 76 11 11 ASN N N 115.67 0.01 1 77 11 11 ASN ND2 N 108.77 0.01 1 78 12 12 THR H H 7.68 0.01 1 79 12 12 THR HA H 4.29 0.01 1 80 12 12 THR HB H 4.29 0.01 1 81 12 12 THR HG2 H 1.19 0.01 1 82 12 12 THR CA C 61.347 0.01 1 83 12 12 THR CB C 68.876 0.01 1 84 12 12 THR N N 109.65 0.01 1 85 13 13 ASN H H 7.99 0.01 1 86 13 13 ASN HA H 4.91 0.01 1 87 13 13 ASN HB2 H 3.13 0.01 1 88 13 13 ASN HB3 H 2.77 0.01 1 89 13 13 ASN HD21 H 7.78 0.01 1 90 13 13 ASN HD22 H 6.98 0.01 1 91 13 13 ASN CA C 51.558 0.01 1 92 13 13 ASN CB C 38.459 0.01 1 93 13 13 ASN N N 119.34 0.01 1 94 13 13 ASN ND2 N 111.03 0.01 1 95 14 14 PRO CA C 68.3 0.01 1 96 14 14 PRO CB C 31.571 0.01 1 97 15 15 LYS H H 8.22 0.01 1 98 15 15 LYS HA H 4.71 0.01 1 99 15 15 LYS HB2 H 1.9 0.01 1 100 15 15 LYS HB3 H 1.9 0.01 1 101 15 15 LYS HG2 H 1.57 0.01 1 102 15 15 LYS HG3 H 1.57 0.01 1 103 15 15 LYS HD2 H 1.39 0.01 1 104 15 15 LYS HD3 H 1.39 0.01 1 105 15 15 LYS HE2 H 2.81 0.01 1 106 15 15 LYS HE3 H 2.81 0.01 1 107 15 15 LYS CA C 59.180 0.01 1 108 15 15 LYS CB C 31.499 0.01 1 109 15 15 LYS N N 115.474 0.01 1 110 16 16 THR H H 7.83 0.01 1 111 16 16 THR HA H 4.25 0.01 1 112 16 16 THR HB H 3.93 0.01 1 113 16 16 THR HG2 H 1.22 0.01 1 114 16 16 THR CA C 65.344 0.01 1 115 16 16 THR CB C 67.618 0.01 1 116 16 16 THR N N 114.04 0.01 1 117 17 17 ASN H H 7.88 0.01 1 118 17 17 ASN HA H 4.47 0.01 1 119 17 17 ASN HB2 H 2.76 0.01 1 120 17 17 ASN HB3 H 2.76 0.01 1 121 17 17 ASN HD21 H 7.43 0.01 1 122 17 17 ASN HD22 H 6.76 0.01 1 123 17 17 ASN CA C 55.970 0.01 1 124 17 17 ASN CB C 37.876 0.01 1 125 17 17 ASN N N 118.69 0.01 1 126 17 17 ASN ND2 N 108.69 0.01 1 127 18 18 LEU H H 8.08 0.01 1 128 18 18 LEU HA H 4.25 0.01 1 129 18 18 LEU HB2 H 1.65 0.01 1 130 18 18 LEU HB3 H 1.65 0.01 1 131 18 18 LEU HG H 1.65 0.01 1 132 18 18 LEU HD1 H 0.88 0.01 1 133 18 18 LEU HD2 H 0.88 0.01 1 134 18 18 LEU CA C 57.662 0.01 1 135 18 18 LEU CB C 41.406 0.01 1 136 18 18 LEU N N 120.04 0.01 1 137 19 19 ARG H H 8.04 0.01 1 138 19 19 ARG HA H 4.6 0.01 1 139 19 19 ARG HB2 H 2.82 0.01 1 140 19 19 ARG HB3 H 2.82 0.01 1 141 19 19 ARG HG2 H 1.07 0.01 1 142 19 19 ARG HG3 H 0.91 0.01 1 143 19 19 ARG HD2 H 3.63 0.01 1 144 19 19 ARG HD3 H 3.63 0.01 1 145 19 19 ARG CA C 59.885 0.01 1 146 19 19 ARG CB C 29.263 0.01 1 147 19 19 ARG N N 117.16 0.01 1 148 20 20 LEU H H 8.12 0.01 1 149 20 20 LEU HA H 4.07 0.01 1 150 20 20 LEU HB2 H 2.36 0.01 1 151 20 20 LEU HB3 H 2.17 0.01 1 152 20 20 LEU HG H 2.17 0.01 1 153 20 20 LEU HD1 H 0.9 0.01 1 154 20 20 LEU HD2 H 0.9 0.01 1 155 20 20 LEU CA C 57.491 0.01 1 156 20 20 LEU CB C 41.072 0.01 1 157 20 20 LEU N N 118.37 0.01 1 158 21 21 TRP H H 8.36 0.01 1 159 21 21 TRP HA H 4.11 0.01 1 160 21 21 TRP CA C 61.850 0.01 1 161 21 21 TRP CB C 28.348 0.01 1 162 21 21 TRP N N 119.97 0.01 1 163 22 22 VAL H H 8.71 0.01 1 164 22 22 VAL HA H 3.41 0.01 1 165 22 22 VAL CA C 66.969 0.01 1 166 22 22 VAL CB C 31.251 0.01 1 167 22 22 VAL N N 118.29 0.01 1 168 23 23 ALA H H 8.26 0.01 1 169 23 23 ALA HA H 4.03 0.01 1 170 23 23 ALA HB H 1.55 0.01 1 171 23 23 ALA CA C 55.362 0.01 1 172 23 23 ALA CB C 17.349 0.01 1 173 23 23 ALA N N 121.29 0.01 1 174 24 24 PHE H H 8.57 0.01 1 175 24 24 PHE HA H 4.28 0.01 1 176 24 24 PHE HB2 H 3.1 0.01 1 177 24 24 PHE HB3 H 3.1 0.01 1 178 24 24 PHE CA C 60.583 0.01 1 179 24 24 PHE CB C 38.218 0.01 1 180 24 24 PHE N N 117.5 0.01 1 181 25 25 GLN H H 8.17 0.01 1 182 25 25 GLN HA H 3.84 0.01 1 183 25 25 GLN HB2 H 1.93 0.01 1 184 25 25 GLN HB3 H 1.93 0.01 1 185 25 25 GLN CA C 57.596 0.01 1 186 25 25 GLN CB C 26.711 0.01 1 187 25 25 GLN N N 117.1 0.01 1 188 26 26 MET H H 8.49 0.01 1 189 26 26 MET HA H 4.01 0.01 1 190 26 26 MET HB2 H 2.08 0.01 1 191 26 26 MET HB3 H 1.99 0.01 1 192 26 26 MET CA C 59.030 0.01 1 193 26 26 MET CB C 31.984 0.01 1 194 26 26 MET N N 118.31 0.01 1 195 27 27 MET H H 8.31 0.01 1 196 27 27 MET HA H 4.1 0.01 1 197 27 27 MET HB2 H 2.22 0.01 1 198 27 27 MET HB3 H 2.22 0.01 1 199 27 27 MET CB C 32.021 0.01 1 200 27 27 MET N N 119 0.01 1 201 28 28 LYS H H 8.19 0.01 1 202 28 28 LYS HA H 3.9 0.01 1 203 28 28 LYS HB2 H 1.7 0.01 1 204 28 28 LYS HB3 H 1.38 0.01 1 205 28 28 LYS HG2 H 1.16 0.01 1 206 28 28 LYS CA C 59.214 0.01 1 207 28 28 LYS CB C 31.395 0.01 1 208 28 28 LYS N N 119.28 0.01 1 209 29 29 GLY H H 8.34 0.01 1 210 29 29 GLY HA2 H 3.82 0.01 1 211 29 29 GLY HA3 H 3.82 0.01 1 212 29 29 GLY CA C 47.075 0.01 1 213 29 29 GLY N N 105.86 0.01 1 214 30 30 ALA H H 8.42 0.01 1 215 30 30 ALA HA H 4.2 0.01 1 216 30 30 ALA HB H 1.55 0.01 1 217 30 30 ALA CA C 57.795 0.01 1 218 30 30 ALA CB C 17.479 0.01 1 219 30 30 ALA N N 123.52 0.01 1 220 31 31 GLY H H 8.49 0.01 1 221 31 31 GLY HA2 H 3.81 0.01 1 222 31 31 GLY HA3 H 3.81 0.01 1 223 31 31 GLY CA C 46.696 0.01 1 224 31 31 GLY N N 105.56 0.01 1 225 32 32 TRP H H 8.45 0.01 1 226 32 32 TRP HA H 4.43 0.01 1 227 32 32 TRP HB2 H 3.52 0.01 1 228 32 32 TRP HB3 H 3.37 0.01 1 229 32 32 TRP CA C 60.426 0.01 1 230 32 32 TRP CB C 28.453 0.01 1 231 32 32 TRP N N 123.09 0.01 1 232 33 33 ALA H H 8.57 0.01 1 233 33 33 ALA HA H 3.84 0.01 1 234 33 33 ALA HB H 1.52 0.01 1 235 33 33 ALA CA C 54.901 0.01 1 236 33 33 ALA CB C 17.487 0.01 1 237 33 33 ALA N N 120.02 0.01 1 238 34 34 GLY H H 8.63 0.01 1 239 34 34 GLY HA2 H 3.88 0.01 1 240 34 34 GLY HA3 H 3.88 0.01 1 241 34 34 GLY CA C 46.95 0.01 1 242 34 34 GLY N N 104.21 0.01 1 243 35 35 GLY H H 8.33 0.01 1 244 35 35 GLY HA2 H 3.9 0.01 1 245 35 35 GLY HA3 H 3.9 0.01 1 246 35 35 GLY CA C 47.012 0.01 1 247 35 35 GLY N N 109.26 0.01 1 248 36 36 VAL H H 8.26 0.01 1 249 36 36 VAL HA H 3.67 0.01 1 250 36 36 VAL HB H 1.98 0.01 1 251 36 36 VAL CA C 65.999 0.01 1 252 36 36 VAL CB C 30.849 0.01 1 253 36 36 VAL N N 121.86 0.01 1 254 37 37 PHE H H 8.53 0.01 1 255 37 37 PHE HA H 4.19 0.01 1 256 37 37 PHE HB2 H 3.19 0.01 1 257 37 37 PHE HB3 H 3.19 0.01 1 258 37 37 PHE CA C 61.394 0.01 1 259 37 37 PHE CB C 38.656 0.01 1 260 37 37 PHE N N 122.83 0.01 1 261 38 38 PHE H H 8.82 0.01 1 262 38 38 PHE HA H 4.16 0.01 1 263 38 38 PHE HB2 H 3.19 0.01 1 264 38 38 PHE HB3 H 3.19 0.01 1 265 38 38 PHE CA C 61.405 0.01 1 266 38 38 PHE CB C 37.992 0.01 1 267 38 38 PHE N N 117.52 0.01 1 268 39 39 GLY H H 8.74 0.01 1 269 39 39 GLY HA2 H 3.85 0.01 1 270 39 39 GLY HA3 H 3.65 0.01 1 271 39 39 GLY CA C 47.113 0.01 1 272 39 39 GLY N N 105.56 0.01 1 273 40 40 THR H H 8.04 0.01 1 274 40 40 THR HA H 3.97 0.01 1 275 40 40 THR HB H 1.98 0.01 1 276 40 40 THR CA C 67.30 0.01 1 277 40 40 THR CB C 67.921 0.01 1 278 40 40 THR N N 117.46 0.01 1 279 41 41 LEU H H 7.74 0.01 1 280 41 41 LEU HA H 4.51 0.01 1 281 41 41 LEU HB2 H 1.4 0.01 1 282 41 41 LEU HB3 H 1.25 0.01 1 283 41 41 LEU CA C 57.953 0.01 1 284 41 41 LEU CB C 41.096 0.01 1 285 41 41 LEU N N 120.94 0.01 1 286 42 42 LEU H H 8.06 0.01 1 287 42 42 LEU HA H 4.24 0.01 1 288 42 42 LEU HB2 H 1.66 0.01 1 289 42 42 LEU HB3 H 1.66 0.01 1 290 42 42 LEU HG H 1.66 0.01 1 291 42 42 LEU HD1 H 0.89 0.01 1 292 42 42 LEU HD2 H 0.89 0.01 1 293 42 42 LEU CA C 57.788 0.01 1 294 42 42 LEU CB C 41.005 0.01 1 295 42 42 LEU N N 118.78 0.01 1 296 43 43 LEU H H 7.93 0.01 1 297 43 43 LEU HA H 4.06 0.01 1 298 43 43 LEU HB2 H 1.81 0.01 1 299 43 43 LEU HB3 H 1.81 0.01 1 300 43 43 LEU HG H 1.81 0.01 1 301 43 43 LEU CA C 57.888 0.01 1 302 43 43 LEU CB C 41.411 0.01 1 303 43 43 LEU N N 119.76 0.01 1 304 44 44 ILE H H 8.42 0.01 1 305 44 44 ILE HA H 3.76 0.01 1 306 44 44 ILE HB H 1.97 0.01 1 307 44 44 ILE CA C 65.184 0.01 1 308 44 44 ILE CB C 37.253 0.01 1 309 44 44 ILE N N 118.1 0.01 1 310 45 45 GLY H H 8.41 0.01 1 311 45 45 GLY HA2 H 3.82 0.01 1 312 45 45 GLY HA3 H 3.82 0.01 1 313 45 45 GLY CA C 47.280 0.01 1 314 45 45 GLY N N 106.54 0.01 1 315 46 46 PHE H H 8.57 0.01 1 316 46 46 PHE HA H 4.23 0.01 1 317 46 46 PHE HB2 H 3.24 0.01 1 318 46 46 PHE HB3 H 3.24 0.01 1 319 46 46 PHE CA C 61.250 0.01 1 320 46 46 PHE CB C 38.456 0.01 1 321 46 46 PHE N N 121.66 0.01 1 322 47 47 PHE H H 8.6 0.01 1 323 47 47 PHE HA H 4.14 0.01 1 324 47 47 PHE HB2 H 3.26 0.01 1 325 47 47 PHE HB3 H 3.26 0.01 1 326 47 47 PHE CA C 60.984 0.01 1 327 47 47 PHE CB C 38.227 0.01 1 328 47 47 PHE N N 117.49 0.01 1 329 48 48 ARG H H 8.49 0.01 1 330 48 48 ARG HA H 4.12 0.01 1 331 48 48 ARG HB2 H 2.31 0.01 1 332 48 48 ARG HB3 H 2.31 0.01 1 333 48 48 ARG CA C 59.155 0.01 1 334 48 48 ARG CB C 29.552 0.01 1 335 48 48 ARG N N 118.31 0.01 1 336 49 49 VAL H H 8.03 0.01 1 337 49 49 VAL HA H 3.63 0.01 1 338 49 49 VAL HB H 2.17 0.01 1 339 49 49 VAL HG1 H 1.06 0.01 1 340 49 49 VAL HG2 H 0.9 0.01 1 341 49 49 VAL CA C 66.506 0.01 1 342 49 49 VAL CB C 31.169 0.01 1 343 49 49 VAL N N 118.43 0.01 1 344 50 50 VAL H H 8.22 0.01 1 345 50 50 VAL HA H 3.51 0.01 1 346 50 50 VAL HB H 1.85 0.01 1 347 50 50 VAL HG1 H 0.8 0.01 1 348 50 50 VAL HG2 H 0.61 0.01 1 349 50 50 VAL CA C 66.221 0.01 1 350 50 50 VAL CB C 30.801 0.01 1 351 50 50 VAL N N 118.42 0.01 1 352 51 51 GLY H H 8.34 0.01 1 353 51 51 GLY HA2 H 3.67 0.01 1 354 51 51 GLY HA3 H 3.67 0.01 1 355 51 51 GLY CA C 46.549 0.01 1 356 51 51 GLY N N 105.03 0.01 1 357 52 52 ARG H H 7.51 0.01 1 358 52 52 ARG HA H 4.28 0.01 1 359 52 52 ARG HB2 H 1.93 0.01 1 360 52 52 ARG HB3 H 1.93 0.01 1 361 52 52 ARG HG2 H 1.74 0.01 1 362 52 52 ARG HG3 H 1.74 0.01 1 363 52 52 ARG HD2 H 3.19 0.01 1 364 52 52 ARG HD3 H 3.19 0.01 1 365 52 52 ARG CA C 57.050 0.01 1 366 52 52 ARG CB C 29.635 0.01 1 367 52 52 ARG N N 116.41 0.01 1 368 53 53 MET H H 7.98 0.01 1 369 53 53 MET HA H 4.44 0.01 1 370 53 53 MET HB2 H 2.57 0.01 1 371 53 53 MET HB3 H 2.57 0.01 1 372 53 53 MET HG2 H 2.16 0.01 1 373 53 53 MET HG3 H 2.16 0.01 1 374 53 53 MET CA C 56.447 0.01 1 375 53 53 MET CB C 32.322 0.01 1 376 53 53 MET N N 114.99 0.01 1 377 54 54 LEU H H 8.08 0.01 1 378 54 54 LEU HA H 4.34 0.01 1 379 54 54 LEU HB2 H 1.64 0.01 1 380 54 54 LEU HB3 H 1.64 0.01 1 381 54 54 LEU HG H 1.64 0.01 1 382 54 54 LEU CA C 58.087 0.01 1 383 54 54 LEU CB C 39.595 0.01 1 384 54 54 LEU N N 120.04 0.01 1 385 55 55 PRO CA C 64.900 0.01 1 386 55 55 PRO CB C 30.54 0.01 1 387 56 56 ILE H H 7.13 0.01 1 388 56 56 ILE HA H 3.87 0.01 1 389 56 56 ILE HB H 2.05 0.01 1 390 56 56 ILE HG12 H 0.92 0.01 1 391 56 56 ILE HG13 H 0.92 0.01 1 392 56 56 ILE CA C 63.578 0.01 1 393 56 56 ILE CB C 37.24 0.01 1 394 56 56 ILE N N 114.84 0.01 1 395 57 57 GLN H H 8.12 0.01 1 396 57 57 GLN HA H 4.09 0.01 1 397 57 57 GLN HB2 H 2.17 0.01 1 398 57 57 GLN HB3 H 2.17 0.01 1 399 57 57 GLN HG2 H 2.36 0.01 1 400 57 57 GLN HG3 H 2.36 0.01 1 401 57 57 GLN HE21 H 7.27 0.01 1 402 57 57 GLN HE22 H 6.4 0.01 1 403 57 57 GLN CA C 57.950 0.01 1 404 57 57 GLN CB C 28.104 0.01 1 405 57 57 GLN N N 118.83 0.01 1 406 57 57 GLN NE2 N 106.43 0.01 1 407 58 58 GLU H H 8.37 0.01 1 408 58 58 GLU HA H 4.09 0.01 1 409 58 58 GLU HB2 H 2.09 0.01 1 410 58 58 GLU HB3 H 2.09 0.01 1 411 58 58 GLU HG2 H 2.45 0.01 1 412 58 58 GLU HG3 H 2.45 0.01 1 413 58 58 GLU CA C 57.745 0.01 1 414 58 58 GLU CB C 27.681 0.01 1 415 58 58 GLU N N 115.56 0.01 1 416 59 59 ASN H H 7.49 0.01 1 417 59 59 ASN HA H 4.65 0.01 1 418 59 59 ASN HB2 H 2.81 0.01 1 419 59 59 ASN HB3 H 2.81 0.01 1 420 59 59 ASN HD21 H 7.62 0.01 1 421 59 59 ASN HD22 H 6.61 0.01 1 422 59 59 ASN CA C 54.188 0.01 1 423 59 59 ASN CB C 39.115 0.01 1 424 59 59 ASN N N 113.62 0.01 1 425 59 59 ASN ND2 N 109.03 0.01 1 426 60 60 GLN H H 7.74 0.01 1 427 60 60 GLN HA H 4.34 0.01 1 428 60 60 GLN HB2 H 2.23 0.01 1 429 60 60 GLN HB3 H 2.05 0.01 1 430 60 60 GLN HG2 H 2.39 0.01 1 431 60 60 GLN HG3 H 2.39 0.01 1 432 60 60 GLN HE21 H 7.36 0.01 1 433 60 60 GLN HE22 H 6.4 0.01 1 434 60 60 GLN CA C 55.283 0.01 1 435 60 60 GLN CB C 28.951 0.01 1 436 60 60 GLN N N 115.2 0.01 1 437 60 60 GLN NE2 N 107.53 0.01 1 438 61 61 ALA H H 7.74 0.01 1 439 61 61 ALA HA H 3.88 0.01 1 440 61 61 ALA HB H 1.75 0.01 1 441 61 61 ALA CA C 51.016 0.01 1 442 61 61 ALA CB C 17.544 0.01 1 443 61 61 ALA N N 120.94 0.01 1 444 62 62 PRO CA C 67.311 0.01 1 445 62 62 PRO CB C 31.056 0.01 1 446 63 63 ALA H H 8.2 0.01 1 447 63 63 ALA HA H 4.45 0.01 1 448 63 63 ALA HB H 1.46 0.01 1 449 63 63 ALA CA C 52.979 0.01 1 450 63 63 ALA CB C 16.812 0.01 1 451 63 63 ALA N N 119.8 0.01 1 452 64 64 PRO CA C 67.623 0.01 1 453 64 64 PRO CB C 30.435 0.01 1 454 65 65 ASN H H 7.88 0.01 1 455 65 65 ASN HA H 4.57 0.01 1 456 65 65 ASN HB2 H 2.81 0.01 1 457 65 65 ASN HB3 H 2.81 0.01 1 458 65 65 ASN HD21 H 7.66 0.01 1 459 65 65 ASN HD22 H 6.87 0.01 1 460 65 65 ASN CA C 54.671 0.01 1 461 65 65 ASN CB C 38.148 0.01 1 462 65 65 ASN N N 115.1 0.01 1 463 65 65 ASN ND2 N 110.23 0.01 1 464 66 66 ILE H H 8.32 0.01 1 465 66 66 ILE HA H 3.87 0.01 1 466 66 66 ILE HB H 1.97 0.01 1 467 66 66 ILE HG12 H 1.24 0.01 1 468 66 66 ILE HG13 H 0.95 0.01 1 469 66 66 ILE HG2 H 0.82 0.01 1 470 66 66 ILE CA C 63.861 0.01 1 471 66 66 ILE CB C 37.612 0.01 1 472 66 66 ILE N N 119.92 0.01 1 473 67 67 THR H H 8.04 0.01 1 474 67 67 THR HA H 4.15 0.01 1 475 67 67 THR HB H 3.83 0.01 1 476 67 67 THR HG2 H 1.23 0.01 1 477 67 67 THR CA C 66.669 0.01 1 478 67 67 THR CB C 68.263 0.01 1 479 67 67 THR N N 114.93 0.01 1 480 68 68 GLY H H 8.34 0.01 1 481 68 68 GLY HA2 H 3.8 0.01 1 482 68 68 GLY HA3 H 3.8 0.01 1 483 68 68 GLY CA C 46.781 0.01 1 484 68 68 GLY N N 107.71 0.01 1 485 69 69 ALA H H 8.07 0.01 1 486 69 69 ALA HA H 4.11 0.01 1 487 69 69 ALA HB H 1.54 0.01 1 488 69 69 ALA CA C 55.105 0.01 1 489 69 69 ALA CB C 17.574 0.01 1 490 69 69 ALA N N 123.95 0.01 1 491 70 70 LEU H H 8.33 0.01 1 492 70 70 LEU HA H 4.02 0.01 1 493 70 70 LEU HB2 H 1.95 0.01 1 494 70 70 LEU HB3 H 1.54 0.01 1 495 70 70 LEU HG H 1.54 0.01 1 496 70 70 LEU HD1 H 0.89 0.01 1 497 70 70 LEU HD2 H 0.89 0.01 1 498 70 70 LEU CA C 57.740 0.01 1 499 70 70 LEU CB C 41.348 0.01 1 500 70 70 LEU N N 118.18 0.01 1 501 71 71 GLU H H 8.34 0.01 1 502 71 71 GLU HA H 4.1 0.01 1 503 71 71 GLU HB2 H 2.13 0.01 1 504 71 71 GLU HB3 H 2.13 0.01 1 505 71 71 GLU HG2 H 2.47 0.01 1 506 71 71 GLU HG3 H 2.47 0.01 1 507 71 71 GLU CA C 58.086 0.01 1 508 71 71 GLU CB C 27.411 0.01 1 509 71 71 GLU N N 116.72 0.01 1 stop_ save_