data_6349 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Chemical Shift Assignments for the LH1 Alfa Polypeptide of Rhodospirillum rubrum ; _BMRB_accession_number 6349 _BMRB_flat_file_name bmr6349.str _Entry_type original _Submission_date 2004-10-12 _Accession_date 2004-10-13 _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 Gokan Kazutaka . . 3 Kobayashi Masayuki . . 4 Nozawa Tsunenori . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 196 "13C chemical shifts" 147 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-03-17 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6350 'LH1 Beta Polypeptide' stop_ _Original_release_date 2005-03-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structures of the Core Light-harvesting alpha and beta Polypeptides from Rhodospirillum rubrum: Implications for the Pigment-Protein and Protein-Protein Interactions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15740753 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Zheng-Yu . . 2 Gokan Kazutaka . . 3 Kobayashi Masayuki . . 4 Nozawa Tsunenori . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 347 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 465 _Page_last 477 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_system_LH1_alfa _Saveframe_category molecular_system _Mol_system_name 'LH1 alfa polypeptide' _Abbreviation_common 'LH1 alfa' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'LH1 alfa' $LH1_alfa stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LH1_alfa _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Alfa subunit of LH1 complex' _Abbreviation_common 'LH1 alfa' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; MWRIWQLFDPRQALVGLATF LFVLALLIHFILLSTERFNW LEGASTKPVQTS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TRP 3 ARG 4 ILE 5 TRP 6 GLN 7 LEU 8 PHE 9 ASP 10 PRO 11 ARG 12 GLN 13 ALA 14 LEU 15 VAL 16 GLY 17 LEU 18 ALA 19 THR 20 PHE 21 LEU 22 PHE 23 VAL 24 LEU 25 ALA 26 LEU 27 LEU 28 ILE 29 HIS 30 PHE 31 ILE 32 LEU 33 LEU 34 SER 35 THR 36 GLU 37 ARG 38 PHE 39 ASN 40 TRP 41 LEU 42 GLU 43 GLY 44 ALA 45 SER 46 THR 47 LYS 48 PRO 49 VAL 50 GLN 51 THR 52 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1XRD "Light-Harvesting Complex 1 Alfa Subunit From Wild-Type Rhodospirillum Rubrum" 100.00 52 100.00 100.00 6.46e-28 GB AAA26462 "B880 holochrome alpha precursor [Rhodospirillum rubrum]" 100.00 62 100.00 100.00 3.41e-28 GB ABC23771 "Antenna complex, alpha/beta subunit [Rhodospirillum rubrum ATCC 11170]" 100.00 62 100.00 100.00 3.41e-28 GB AEO49511 "antenna complex, alpha/subunit beta [Rhodospirillum rubrum F11]" 100.00 62 100.00 100.00 3.41e-28 PRF 0708175A "protein,light harvesting" 100.00 52 100.00 100.00 6.46e-28 REF WP_011390724 "antenna complex subunit alpha/beta [Rhodospirillum rubrum]" 100.00 62 100.00 100.00 3.41e-28 REF YP_006049308 "antenna complex subunit alpha/beta [Rhodospirillum rubrum F11]" 100.00 62 100.00 100.00 3.41e-28 REF YP_428058 "antenna complex subunit alpha/beta [Rhodospirillum rubrum ATCC 11170]" 100.00 62 100.00 100.00 3.41e-28 SP P02947 "RecName: Full=Light-harvesting protein B-870 alpha chain; AltName: Full=Antenna pigment protein alpha chain; AltName: Full=LH-1" 100.00 62 100.00 100.00 3.41e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LH1_alfa 'Rhodospirillum rubrum' 1085 Eubacteria . Rhodospirillum rubrum 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 $LH1_alfa 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_LH1a _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $LH1_alfa . mM 0.5 1.5 '[U-95% 13C; U-95% 15N]' 'chloroform-d:methanol-d3 [1:1 (v/v)]' 100 % . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_1H-15N_TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_CBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HBHANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHANH _Sample_label . save_ save_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond _Saveframe_category sample_conditions _Details 'The sample was dissolved in 1:1 (v/v) chloroform-d:methanol-d3.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* . . na temperature 298 0.5 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 TMS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 TMS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 TMS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N NOESY-HSQC' '1H-15N TOCSY-HSQC' HNCA HN(CO)CA CBCANH CBCA(CO)NH HBHANH HBHA(CO)NH stop_ loop_ _Sample_label $sample_LH1a stop_ _Sample_conditions_label $Ex-cond _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'LH1 alfa' _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 H H 8.69 0.01 1 2 . 1 MET HA H 4.13 0.01 1 3 . 1 MET HB2 H 2.44 0.01 1 4 . 1 MET HB3 H 2.44 0.01 1 5 . 1 MET HG2 H 1.83 0.01 1 6 . 1 MET HG3 H 1.83 0.01 1 7 . 1 MET CA C 53.8 0.01 1 8 . 1 MET CB C 29.58 0.01 1 9 . 1 MET N N 127.69 0.01 1 10 . 2 TRP H H 7.69 0.01 1 11 . 2 TRP HA H 4.42 0.01 1 12 . 2 TRP HB2 H 3.33 0.01 1 13 . 2 TRP HB3 H 3.41 0.01 1 14 . 2 TRP C C 173.6 0.01 1 15 . 2 TRP CA C 56.46 0.01 1 16 . 2 TRP CB C 26.17 0.01 1 17 . 2 TRP N N 116.82 0.01 1 18 . 3 ARG H H 7.19 0.01 1 19 . 3 ARG HA H 3.98 0.01 1 20 . 3 ARG HB2 H 1.47 0.01 1 21 . 3 ARG HB3 H 1.68 0.01 1 22 . 3 ARG HG2 H 1 0.01 1 23 . 3 ARG HG3 H 1 0.01 1 24 . 3 ARG HD2 H 2.98 0.01 1 25 . 3 ARG HD3 H 2.98 0.01 1 26 . 3 ARG C C 174.32 0.01 1 27 . 3 ARG CA C 55.62 0.01 1 28 . 3 ARG CB C 27.44 0.01 1 29 . 3 ARG N N 118.22 0.01 1 30 . 4 ILE H H 7.45 0.01 1 31 . 4 ILE HA H 3.87 0.01 1 32 . 4 ILE HB H 1.96 0.01 1 33 . 4 ILE C C 174.95 0.01 1 34 . 4 ILE CA C 61.31 0.01 1 35 . 4 ILE CB C 35.51 0.01 1 36 . 4 ILE N N 116.73 0.01 1 37 . 5 TRP H H 7.54 0.01 1 38 . 5 TRP HA H 4.56 0.01 1 39 . 5 TRP HB2 H 3.45 0.01 1 40 . 5 TRP HB3 H 3.45 0.01 1 41 . 5 TRP C C 174.43 0.01 1 42 . 5 TRP CA C 56.46 0.01 1 43 . 5 TRP CB C 26.17 0.01 1 44 . 5 TRP N N 118.37 0.01 1 45 . 6 GLN H H 7.85 0.01 1 46 . 6 GLN HA H 4.09 0.01 1 47 . 6 GLN HB2 H 2.2 0.01 1 48 . 6 GLN HB3 H 2.2 0.01 1 49 . 6 GLN C C 175.4 0.01 1 50 . 6 GLN CA C 56.16 0.01 1 51 . 6 GLN CB C 26.44 0.01 1 52 . 6 GLN N N 115.81 0.01 1 53 . 7 LEU H H 7.52 0.01 1 54 . 7 LEU HA H 4.1 0.01 1 55 . 7 LEU HB2 H 1.35 0.01 1 56 . 7 LEU HB3 H 1.71 0.01 1 57 . 7 LEU C C 174.3 0.01 1 58 . 7 LEU CA C 54.24 0.01 1 59 . 7 LEU CB C 39.72 0.01 1 60 . 7 LEU N N 115.79 0.01 1 61 . 8 PHE H H 7.61 0.01 1 62 . 8 PHE HA H 4.63 0.01 1 63 . 8 PHE HB2 H 3.04 0.01 1 64 . 8 PHE HB3 H 3.41 0.01 1 65 . 8 PHE C C 174.45 0.01 1 66 . 8 PHE CA C 55.63 0.01 1 67 . 8 PHE CB C 37.64 0.01 1 68 . 8 PHE N N 113.85 0.01 1 69 . 9 ASP H H 7.75 0.01 1 70 . 9 ASP HA H 4.98 0.01 1 71 . 9 ASP HB2 H 2.87 0.01 1 72 . 9 ASP HB3 H 2.87 0.01 1 73 . 9 ASP C C 172.6 0.01 1 74 . 9 ASP CA C 49.85 0.01 1 75 . 9 ASP CB C 37.94 0.01 1 76 . 9 ASP N N 117.94 0.01 1 77 . 10 PRO HA H 4.46 0.01 1 78 . 10 PRO HB2 H 2.02 0.01 1 79 . 10 PRO HB3 H 2.49 0.01 1 80 . 10 PRO CA C 62.62 0.01 1 81 . 10 PRO CB C 29.91 0.01 1 82 . 11 ARG H H 8.19 0.01 1 83 . 11 ARG HA H 4.03 0.01 1 84 . 11 ARG HB2 H 1.99 0.01 1 85 . 11 ARG HB3 H 1.99 0.01 1 86 . 11 ARG C C 175.55 0.01 1 87 . 11 ARG CA C 57.25 0.01 1 88 . 11 ARG CB C 27.57 0.01 1 89 . 11 ARG N N 115.49 0.01 1 90 . 12 GLN H H 7.74 0.01 1 91 . 12 GLN HA H 4.07 0.01 1 92 . 12 GLN HB2 H 2.25 0.01 1 93 . 12 GLN HB3 H 2.25 0.01 1 94 . 12 GLN C C 175.83 0.01 1 95 . 12 GLN CA C 56.65 0.01 1 96 . 12 GLN CB C 26.53 0.01 1 97 . 12 GLN N N 116.05 0.01 1 98 . 13 ALA H H 7.81 0.01 1 99 . 13 ALA HA H 4.16 0.01 1 100 . 13 ALA HB H 1.6 0.01 1 101 . 13 ALA C C 175.79 0.01 1 102 . 13 ALA CA C 53.07 0.01 1 103 . 13 ALA CB C 16.01 0.01 1 104 . 13 ALA N N 120.6 0.01 1 105 . 14 LEU H H 7.69 0.01 1 106 . 14 LEU HA H 4.17 0.01 1 107 . 14 LEU HB2 H 1.76 0.01 1 108 . 14 LEU HB3 H 1.96 0.01 1 109 . 14 LEU C C 176.82 0.01 1 110 . 14 LEU CA C 56 0.01 1 111 . 14 LEU CB C 39.54 0.01 1 112 . 14 LEU N N 116.82 0.01 1 113 . 15 VAL H H 7.81 0.01 1 114 . 15 VAL HA H 3.71 0.01 1 115 . 15 VAL HB H 2.24 0.01 1 116 . 15 VAL HG1 H 1.05 0.01 1 117 . 15 VAL HG2 H 1.15 0.01 1 118 . 15 VAL C C 176.28 0.01 1 119 . 15 VAL CA C 64.34 0.01 1 120 . 15 VAL CB C 29.29 0.01 1 121 . 15 VAL N N 117.96 0.01 1 122 . 16 GLY H H 8.53 0.01 1 123 . 16 GLY HA2 H 3.89 0.01 1 124 . 16 GLY HA3 H 3.89 0.01 1 125 . 16 GLY C C 177.36 0.01 1 126 . 16 GLY CA C 45.56 0.01 1 127 . 16 GLY N N 109.89 0.01 1 128 . 17 LEU H H 8.33 0.01 1 129 . 17 LEU HA H 4.3 0.01 1 130 . 17 LEU HB2 H 1.82 0.01 1 131 . 17 LEU HB3 H 1.99 0.01 1 132 . 17 LEU C C 172.7 0.01 1 133 . 17 LEU CA C 56.12 0.01 1 134 . 17 LEU CB C 39.68 0.01 1 135 . 17 LEU N N 122.81 0.01 1 136 . 18 ALA H H 8.51 0.01 1 137 . 18 ALA HA H 4.12 0.01 1 138 . 18 ALA HB H 1.65 0.01 1 139 . 18 ALA C C 175.85 0.01 1 140 . 18 ALA CA C 53.56 0.01 1 141 . 18 ALA CB C 16.18 0.01 1 142 . 18 ALA N N 119.56 0.01 1 143 . 19 THR H H 8.21 0.01 1 144 . 19 THR HA H 4.04 0.01 1 145 . 19 THR HB H 4.49 0.01 1 146 . 19 THR HG2 H 1.4 0.01 1 147 . 19 THR C C 177.2 0.01 1 148 . 19 THR CA C 65.45 0.01 1 149 . 19 THR CB C 67.02 0.01 1 150 . 19 THR N N 113.22 0.01 1 151 . 20 PHE H H 8.31 0.01 1 152 . 20 PHE HA H 4.29 0.01 1 153 . 20 PHE HB2 H 3.42 0.01 1 154 . 20 PHE HB3 H 3.42 0.01 1 155 . 20 PHE C C 173.15 0.01 1 156 . 20 PHE CA C 59.42 0.01 1 157 . 20 PHE CB C 37 0.01 1 158 . 20 PHE N N 121.75 0.01 1 159 . 21 LEU H H 7.19 0.01 1 160 . 21 LEU HA H 3.98 0.01 1 161 . 21 LEU HB2 H 1.6 0.01 1 162 . 21 LEU HB3 H 2.09 0.01 1 163 . 21 LEU C C 174.55 0.01 1 164 . 21 LEU CA C 55.91 0.01 1 165 . 21 LEU CB C 39.39 0.01 1 166 . 21 LEU N N 118.22 0.01 1 167 . 22 PHE H H 8.25 0.01 1 168 . 22 PHE HA H 4.29 0.01 1 169 . 22 PHE HB2 H 3.37 0.01 1 170 . 22 PHE CA C 59.15 0.01 1 171 . 22 PHE CB C 37.16 0.01 1 172 . 22 PHE N N 119.46 0.01 1 173 . 23 VAL H H 8.36 0.01 1 174 . 23 VAL HA H 3.49 0.01 1 175 . 23 VAL HB H 2.26 0.01 1 176 . 23 VAL C C 174.55 0.01 1 177 . 23 VAL CA C 64.89 0.01 1 178 . 23 VAL CB C 28.84 0.01 1 179 . 23 VAL N N 118.2 0.01 1 180 . 24 LEU H H 8.26 0.01 1 181 . 24 LEU HA H 3.99 0.01 1 182 . 24 LEU HB2 H 1.68 0.01 1 183 . 24 LEU HB3 H 2.18 0.01 1 184 . 24 LEU C C 173.98 0.01 1 185 . 24 LEU CA C 55.04 0.01 1 186 . 24 LEU CB C 39.51 0.01 1 187 . 24 LEU N N 119.4 0.01 1 188 . 25 ALA H H 8.23 0.01 1 189 . 25 ALA HA H 3.94 0.01 1 190 . 25 ALA HB H 1.58 0.01 1 191 . 25 ALA C C 176.15 0.01 1 192 . 25 ALA CA C 53.53 0.01 1 193 . 25 ALA CB C 15.53 0.01 1 194 . 25 ALA N N 119.88 0.01 1 195 . 26 LEU H H 8.18 0.01 1 196 . 26 LEU HA H 3.93 0.01 1 197 . 26 LEU HB2 H 1.57 0.01 1 198 . 26 LEU HB3 H 1.86 0.01 1 199 . 26 LEU C C 178.3 0.01 1 200 . 26 LEU CA C 56.23 0.01 1 201 . 26 LEU CB C 39.54 0.01 1 202 . 26 LEU N N 119.91 0.01 1 203 . 27 LEU H H 8.51 0.01 1 204 . 27 LEU HA H 4.17 0.01 1 205 . 27 LEU HB2 H 1.89 0.01 1 206 . 27 LEU HB3 H 1.89 0.01 1 207 . 27 LEU C C 176.83 0.01 1 208 . 27 LEU CA C 56.23 0.01 1 209 . 27 LEU CB C 39.54 0.01 1 210 . 27 LEU N N 120.62 0.01 1 211 . 28 ILE H H 8.77 0.01 1 212 . 28 ILE HA H 3.69 0.01 1 213 . 28 ILE HB H 2 0.01 1 214 . 28 ILE C C 176.88 0.01 1 215 . 28 ILE CA C 63.25 0.01 1 216 . 28 ILE CB C 35.29 0.01 1 217 . 28 ILE N N 118.34 0.01 1 218 . 29 HIS H H 8.34 0.01 1 219 . 29 HIS HA H 4.23 0.01 1 220 . 29 HIS HB2 H 3.49 0.01 1 221 . 29 HIS HB3 H 3.49 0.01 1 222 . 29 HIS C C 175.78 0.01 1 223 . 29 HIS CA C 58.01 0.01 1 224 . 29 HIS CB C 25.81 0.01 1 225 . 29 HIS N N 116.68 0.01 1 226 . 30 PHE H H 8.69 0.01 1 227 . 30 PHE HA H 4.25 0.01 1 228 . 30 PHE HB2 H 3.41 0.01 1 229 . 30 PHE HB3 H 3.41 0.01 1 230 . 30 PHE C C 173.8 0.01 1 231 . 30 PHE CA C 59.82 0.01 1 232 . 30 PHE CB C 36.87 0.01 1 233 . 30 PHE N N 119.19 0.01 1 234 . 31 ILE H H 8.94 0.01 1 235 . 31 ILE HA H 3.65 0.01 1 236 . 31 ILE HB H 2.1 0.01 1 237 . 31 ILE C C 176.38 0.01 1 238 . 31 ILE CA C 63.36 0.01 1 239 . 31 ILE CB C 35.49 0.01 1 240 . 31 ILE N N 122.91 0.01 1 241 . 32 LEU H H 8.68 0.01 1 242 . 32 LEU HA H 4.09 0.01 1 243 . 32 LEU HB2 H 1.62 0.01 1 244 . 32 LEU HB3 H 1.91 0.01 1 245 . 32 LEU C C 176.9 0.01 1 246 . 32 LEU CA C 56.14 0.01 1 247 . 32 LEU CB C 39.6 0.01 1 248 . 32 LEU N N 122.78 0.01 1 249 . 33 LEU H H 8.29 0.01 1 250 . 33 LEU HA H 4.07 0.01 1 251 . 33 LEU HB2 H 1.63 0.01 1 252 . 33 LEU HB3 H 1.63 0.01 1 253 . 33 LEU C C 175.5 0.01 1 254 . 33 LEU CA C 56.14 0.01 1 255 . 33 LEU CB C 39.6 0.01 1 256 . 33 LEU N N 119 0.01 1 257 . 34 SER H H 8.25 0.01 1 258 . 34 SER HA H 4.05 0.01 1 259 . 34 SER C C 176.96 0.01 1 260 . 34 SER CA C 56 0.01 1 261 . 34 SER CB C 61.05 0.01 1 262 . 34 SER N N 113.96 0.01 1 263 . 35 THR H H 7.58 0.01 1 264 . 35 THR HA H 4.28 0.01 1 265 . 35 THR HB H 3.96 0.01 1 266 . 35 THR C C 172.99 0.01 1 267 . 35 THR CA C 59.2 0.01 1 268 . 35 THR N N 109.14 0.01 1 269 . 36 GLU H H 8.29 0.01 1 270 . 36 GLU HA H 4.06 0.01 1 271 . 36 GLU HB2 H 2.2 0.01 1 272 . 36 GLU HB3 H 2.31 0.01 1 273 . 36 GLU C C 173.89 0.01 1 274 . 36 GLU CA C 57.28 0.01 1 275 . 36 GLU CB C 25.4 0.01 1 276 . 36 GLU N N 121.11 0.01 1 277 . 37 ARG H H 8.22 0.01 1 278 . 37 ARG HA H 4.02 0.01 1 279 . 37 ARG HB2 H 2.02 0.01 1 280 . 37 ARG HB3 H 2.02 0.01 1 281 . 37 ARG C C 175.8 0.01 1 282 . 37 ARG CA C 57.66 0.01 1 283 . 37 ARG CB C 27.35 0.01 1 284 . 37 ARG N N 117.85 0.01 1 285 . 38 PHE H H 8.29 0.01 1 286 . 38 PHE HA H 4.28 0.01 1 287 . 38 PHE HB2 H 3.33 0.01 1 288 . 38 PHE HB3 H 3.33 0.01 1 289 . 38 PHE C C 176.4 0.01 1 290 . 38 PHE CA C 59.36 0.01 1 291 . 38 PHE CB C 37.13 0.01 1 292 . 38 PHE N N 119 0.01 1 293 . 39 ASN H H 8.49 0.01 1 294 . 39 ASN HA H 4.48 0.01 1 295 . 39 ASN HB2 H 2.78 0.01 1 296 . 39 ASN HB3 H 3.05 0.01 1 297 . 39 ASN C C 174.6 0.01 1 298 . 39 ASN CA C 54.35 0.01 1 299 . 39 ASN CB C 36.46 0.01 1 300 . 39 ASN N N 117.48 0.01 1 301 . 40 TRP H H 8.46 0.01 1 302 . 40 TRP HA H 4.3 0.01 1 303 . 40 TRP HB2 H 3.46 0.01 1 304 . 40 TRP HB3 H 3.46 0.01 1 305 . 40 TRP C C 175.45 0.01 1 306 . 40 TRP CA C 59.11 0.01 1 307 . 40 TRP CB C 26.72 0.01 1 308 . 40 TRP N N 120.49 0.01 1 309 . 41 LEU H H 8.29 0.01 1 310 . 41 LEU HA H 4 0.01 1 311 . 41 LEU HB2 H 1.68 0.01 1 312 . 41 LEU HB3 H 1.91 0.01 1 313 . 41 LEU C C 175.52 0.01 1 314 . 41 LEU CA C 55.89 0.01 1 315 . 41 LEU CB C 39.75 0.01 1 316 . 41 LEU N N 119 0.01 1 317 . 42 GLU H H 8.49 0.01 1 318 . 42 GLU HA H 4 0.01 1 319 . 42 GLU HB2 H 2.03 0.01 1 320 . 42 GLU HB3 H 2.03 0.01 1 321 . 42 GLU C C 177.2 0.01 1 322 . 42 GLU CA C 56.37 0.01 1 323 . 42 GLU CB C 25.68 0.01 1 324 . 42 GLU N N 118.3 0.01 1 325 . 43 GLY H H 8.3 0.01 1 326 . 43 GLY HA2 H 3.76 0.01 1 327 . 43 GLY HA3 H 3.76 0.01 1 328 . 43 GLY CA C 44.87 0.01 1 329 . 43 GLY N N 106.94 0.01 1 330 . 44 ALA H H 8.34 0.01 1 331 . 44 ALA HA H 4.11 0.01 1 332 . 44 ALA HB H 1.21 0.01 1 333 . 44 ALA C C 172.75 0.01 1 334 . 44 ALA CA C 52 0.01 1 335 . 44 ALA CB C 16.11 0.01 1 336 . 44 ALA N N 122.57 0.01 1 337 . 45 SER H H 7.68 0.01 1 338 . 45 SER HA H 4.31 0.01 1 339 . 45 SER HB2 H 3.97 0.01 1 340 . 45 SER HB3 H 3.97 0.01 1 341 . 45 SER C C 176.1 0.01 1 342 . 45 SER CA C 58.78 0.01 1 343 . 45 SER CB C 61.57 0.01 1 344 . 45 SER N N 109.78 0.01 1 345 . 46 THR H H 7.38 0.01 1 346 . 46 THR HA H 4.35 0.01 1 347 . 46 THR HB H 4.35 0.01 1 348 . 46 THR C C 171.89 0.01 1 349 . 46 THR CA C 60 0.01 1 350 . 46 THR CB C 67.5 0.01 1 351 . 46 THR N N 109.29 0.01 1 352 . 47 LYS H H 8.29 0.01 1 353 . 47 LYS HA H 4.57 0.01 1 354 . 47 LYS HB2 H 1.88 0.01 1 355 . 47 LYS HB3 H 1.88 0.01 1 356 . 47 LYS C C 172 0.01 1 357 . 47 LYS CA C 53.3 0.01 1 358 . 47 LYS CB C 29.22 0.01 1 359 . 47 LYS N N 121.11 0.01 1 360 . 48 PRO HA H 4.46 0.01 1 361 . 48 PRO HB2 H 1.99 0.01 1 362 . 48 PRO HB3 H 2.33 0.01 1 363 . 48 PRO CA C 61.85 0.01 1 364 . 48 PRO CB C 29.37 0.01 1 365 . 49 VAL H H 7.72 0.01 1 366 . 49 VAL HA H 4.04 0.01 1 367 . 49 VAL HB H 2.22 0.01 1 368 . 49 VAL C C 174.45 0.01 1 369 . 49 VAL CA C 60.74 0.01 1 370 . 49 VAL CB C 29.72 0.01 1 371 . 49 VAL N N 115.16 0.01 1 372 . 50 GLN H H 8.27 0.01 1 373 . 50 GLN HA H 4.34 0.01 1 374 . 50 GLN HB2 H 2.19 0.01 1 375 . 50 GLN HB3 H 2.19 0.01 1 376 . 50 GLN CA C 54.21 0.01 1 377 . 50 GLN CB C 26.92 0.01 1 378 . 50 GLN N N 119.43 0.01 1 379 . 51 THR H H 7.68 0.01 1 380 . 51 THR HA H 4.45 0.01 1 381 . 51 THR HB H 4.45 0.01 1 382 . 51 THR C C 173 0.01 1 383 . 51 THR CA C 59.07 0.01 1 384 . 51 THR CB C 67.24 0.01 1 385 . 51 THR N N 109.14 0.01 1 386 . 52 SER H H 7.72 0.01 1 387 . 52 SER HA H 4.58 0.01 1 388 . 52 SER HB2 H 3.97 0.01 1 389 . 52 SER HB3 H 3.97 0.01 1 390 . 52 SER C C 171.28 0.01 1 391 . 52 SER CA C 55.64 0.01 1 392 . 52 SER CB C 62.54 0.01 1 393 . 52 SER N N 115.16 0.01 1 stop_ save_