data_1580 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hydrogen-1, Carbon-13, Nitrogen-15 NMR Spectroscopy of Anabaena 7120 Flavodoxin: Assignment of beta-Sheet and Flavin Binding Site Resonances and Analysis of Protein-Flavin Interactions ; _BMRB_accession_number 1580 _BMRB_flat_file_name bmr1580.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _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 Stockman Brian J. . 2 Krezel Andrzej M. . 3 Markley John L. . 4 Leonhardt Karin G. . 5 Straus Neil A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 166 "13C chemical shifts" 108 "15N chemical shifts" 3 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-15 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Stockman, Brian J., Krezel, Andrzej M., Markley, John L., Leonhardt, Karin G., Straus, Neil A., "Hydrogen-1, Carbon-13, Nitrogen-15 NMR Spectroscopy of Anabaena 7120 Flavodoxin: Assignment of beta-Sheet and Flavin Binding Site Resonances and Analysis of Protein-Flavin Interactions," Biochemistry 29 (41), 9600-9609 (1990). ; _Citation_title ; Hydrogen-1, Carbon-13, Nitrogen-15 NMR Spectroscopy of Anabaena 7120 Flavodoxin: Assignment of beta-Sheet and Flavin Binding Site Resonances and Analysis of Protein-Flavin Interactions ; _Citation_status published _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 Stockman Brian J. . 2 Krezel Andrzej M. . 3 Markley John L. . 4 Leonhardt Karin G. . 5 Straus Neil A. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 29 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9600 _Page_last 9609 _Year 1990 _Details . save_ ################################## # Molecular system description # ################################## save_system_flavodoxin _Saveframe_category molecular_system _Mol_system_name flavodoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label flavodoxin $flavodoxin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_flavodoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common flavodoxin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 169 _Mol_residue_sequence ; SKKIGLFYGTQTGKTESVAE IIRDEFGNDVVTLHDVSQAE VTDLNDYQYLIIGCPTWNIG ELQSDWEGLYSELDDVDFNG KLVAYFGTGDQIGYADNFQD AIGILEEKISQRGGKTVGYW STDGYDFNDSKALRNGKFVG LALDEDNQSDLTDDRIKSWV AQLKSEFGL ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LYS 3 LYS 4 ILE 5 GLY 6 LEU 7 PHE 8 TYR 9 GLY 10 THR 11 GLN 12 THR 13 GLY 14 LYS 15 THR 16 GLU 17 SER 18 VAL 19 ALA 20 GLU 21 ILE 22 ILE 23 ARG 24 ASP 25 GLU 26 PHE 27 GLY 28 ASN 29 ASP 30 VAL 31 VAL 32 THR 33 LEU 34 HIS 35 ASP 36 VAL 37 SER 38 GLN 39 ALA 40 GLU 41 VAL 42 THR 43 ASP 44 LEU 45 ASN 46 ASP 47 TYR 48 GLN 49 TYR 50 LEU 51 ILE 52 ILE 53 GLY 54 CYS 55 PRO 56 THR 57 TRP 58 ASN 59 ILE 60 GLY 61 GLU 62 LEU 63 GLN 64 SER 65 ASP 66 TRP 67 GLU 68 GLY 69 LEU 70 TYR 71 SER 72 GLU 73 LEU 74 ASP 75 ASP 76 VAL 77 ASP 78 PHE 79 ASN 80 GLY 81 LYS 82 LEU 83 VAL 84 ALA 85 TYR 86 PHE 87 GLY 88 THR 89 GLY 90 ASP 91 GLN 92 ILE 93 GLY 94 TYR 95 ALA 96 ASP 97 ASN 98 PHE 99 GLN 100 ASP 101 ALA 102 ILE 103 GLY 104 ILE 105 LEU 106 GLU 107 GLU 108 LYS 109 ILE 110 SER 111 GLN 112 ARG 113 GLY 114 GLY 115 LYS 116 THR 117 VAL 118 GLY 119 TYR 120 TRP 121 SER 122 THR 123 ASP 124 GLY 125 TYR 126 ASP 127 PHE 128 ASN 129 ASP 130 SER 131 LYS 132 ALA 133 LEU 134 ARG 135 ASN 136 GLY 137 LYS 138 PHE 139 VAL 140 GLY 141 LEU 142 ALA 143 LEU 144 ASP 145 GLU 146 ASP 147 ASN 148 GLN 149 SER 150 ASP 151 LEU 152 THR 153 ASP 154 ASP 155 ARG 156 ILE 157 LYS 158 SER 159 TRP 160 VAL 161 ALA 162 GLN 163 LEU 164 LYS 165 SER 166 GLU 167 PHE 168 GLY 169 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16593 F98N-fdx 100.00 169 99.41 100.00 1.49e-115 PDB 1DX9 "W57a Apoflavodoxin From Anabaena" 100.00 169 99.41 99.41 9.24e-115 PDB 1FLV "Structure Of The Oxidized Long Chain Flavodoxin From Anabaena 7120 At 2 Angstroms Resolution" 100.00 169 100.00 100.00 6.78e-116 PDB 1FTG "Structure Of Apoflavodoxin: Closure Of A TyrosineTRYPTOPHAN AROMATIC Gate Leads To A Compact Fold" 99.41 168 100.00 100.00 2.16e-115 PDB 1OBO "W57l Flavodoxin From Anabaena" 100.00 169 98.82 99.41 2.05e-114 PDB 1OBV "Y94f Flavodoxin From Anabaena" 100.00 169 98.82 100.00 4.02e-115 PDB 1QHE "Energetics Of A Hydrogen Bond (Charged And Neutral) And Of A Cation-Pi Interaction In Apoflavodoxin" 99.41 168 100.00 100.00 2.16e-115 PDB 1RCF "Structure Of The Trigonal Form Of Recombinant Oxidized Flavodoxin From Anabaena 7120 At 1.40 Angstroms Resolution" 100.00 169 100.00 100.00 6.78e-116 PDB 2KQU "F98n Apoflavodoxin From Anabaena Pcc 7119" 100.00 169 98.82 99.41 3.11e-114 PDB 2V5U "I92a Flavodoxin From Anabaena" 100.00 169 98.82 99.41 7.10e-115 PDB 2V5V "W57e Flavodoxin From Anabaena" 100.00 169 98.82 99.41 4.13e-114 PDB 3ESX "E16ke61kd126kd150k Flavodoxin From Anabaena" 100.00 169 97.63 98.82 2.62e-113 PDB 3ESY "E16ke61k Flavodoxin From Anabaena" 100.00 169 98.82 100.00 7.84e-115 PDB 3ESZ "K2ak3a Flavodoxin From Anabaena" 100.00 169 98.82 98.82 1.54e-114 DBJ BAB74104 "flavodoxin [Nostoc sp. PCC 7120]" 100.00 170 100.00 100.00 3.37e-116 EMBL CAA32720 "flavodoxin ORF [Nostoc sp. PCC 7120]" 100.00 170 100.00 100.00 3.37e-116 GB AAB20462 "flavodoxin [Anabaena]" 100.00 170 100.00 100.00 3.37e-116 PIR S04600 "flavodoxin - Anabaena variabilis" 100.00 170 100.00 100.00 3.37e-116 PIR S18374 "flavodoxin - Anabaena sp. (PCC 7119) (fragment)" 99.41 168 100.00 100.00 2.16e-115 REF WP_010996561 "flavodoxin [Nostoc sp. PCC 7120]" 100.00 170 100.00 100.00 3.37e-116 SP P0A3D9 "RecName: Full=Flavodoxin" 100.00 170 100.00 100.00 3.37e-116 SP P0A3E0 "RecName: Full=Flavodoxin" 100.00 170 100.00 100.00 3.37e-116 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $flavodoxin . 1180 Bacteria . Nostoc sp. 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 $flavodoxin 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . 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_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . na temperature 299 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label TMS C . . ppm 0 . . . . . $entry_citation $entry_citation TSP H . . ppm 0 . . . . . $entry_citation $entry_citation 'liquid NH3' N . . ppm 0 . . . . . $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_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name flavodoxin _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 . 5 GLY H H 8.08 . 1 2 . 5 GLY HA2 H 4 . 1 3 . 5 GLY HA3 H 4 . 1 4 . 6 LEU H H 8.87 . 1 5 . 6 LEU CA C 51.8 . 1 6 . 6 LEU HA H 5.96 . 1 7 . 6 LEU CB C 42.2 . 1 8 . 6 LEU HB2 H 1.9 . 2 9 . 6 LEU HB3 H 1.21 . 2 10 . 7 PHE H H 9.52 . 1 11 . 7 PHE CA C 53.8 . 1 12 . 7 PHE HA H 5.54 . 1 13 . 7 PHE CB C 38.9 . 1 14 . 7 PHE HB2 H 3.21 . 2 15 . 7 PHE HB3 H 2.72 . 2 16 . 8 TYR H H 8.94 . 1 17 . 8 TYR CA C 52.8 . 1 18 . 8 TYR HA H 6.65 . 1 19 . 9 GLY H H 8.93 . 1 20 . 9 GLY CA C 41.6 . 1 21 . 9 GLY HA2 H 4.91 . 2 22 . 9 GLY HA3 H 3.59 . 2 23 . 33 LEU HA H 4.79 . 1 24 . 34 HIS H H 9.24 . 1 25 . 34 HIS HA H 4.26 . 1 26 . 34 HIS CB C 29.6 . 1 27 . 34 HIS CG C 126.8 . 1 28 . 34 HIS ND1 N 177.5 . 1 29 . 34 HIS CD2 C 123.5 . 1 30 . 34 HIS CE1 C 134.6 . 1 31 . 34 HIS NE2 N 231.5 . 1 32 . 34 HIS HD2 H 5.83 . 1 33 . 34 HIS HE1 H 7.78 . 1 34 . 35 ASP H H 8.26 . 1 35 . 35 ASP HA H 3.71 . 1 36 . 36 VAL H H 9.16 . 1 37 . 36 VAL CA C 62.7 . 1 38 . 36 VAL HA H 3.7 . 1 39 . 36 VAL CB C 28.3 . 1 40 . 36 VAL CG1 C 20.1 . 2 41 . 36 VAL CG2 C 15.5 . 2 42 . 36 VAL HB H 1.61 . 1 43 . 36 VAL HG1 H .07 . 2 44 . 36 VAL HG2 H .14 . 2 45 . 49 TYR H H 6.99 . 1 46 . 49 TYR CA C 52.7 . 1 47 . 49 TYR HA H 5.27 . 1 48 . 49 TYR CB C 37.7 . 1 49 . 49 TYR CG C 128.2 . 1 50 . 49 TYR HB2 H 2.69 . 1 51 . 49 TYR HB3 H 2.69 . 1 52 . 49 TYR CD1 C 130.9 . 1 53 . 49 TYR CD2 C 130.9 . 1 54 . 49 TYR CE1 C 115.7 . 1 55 . 49 TYR HD1 H 6.92 . 1 56 . 49 TYR CE2 C 115.7 . 1 57 . 49 TYR HD2 H 6.92 . 1 58 . 49 TYR CZ C 155 . 1 59 . 49 TYR HE1 H 6.92 . 1 60 . 49 TYR HE2 H 6.92 . 1 61 . 50 LEU H H 8.95 . 1 62 . 50 LEU CA C 50.8 . 1 63 . 50 LEU HA H 5.6 . 1 64 . 50 LEU CB C 47 . 1 65 . 50 LEU CG C 25.7 . 1 66 . 50 LEU HB2 H 1.96 . 2 67 . 50 LEU HB3 H 1.39 . 2 68 . 50 LEU CD1 C 25.4 . 2 69 . 50 LEU CD2 C 24.7 . 2 70 . 50 LEU HD1 H 1.17 . 2 71 . 50 LEU HD2 H 1.04 . 2 72 . 51 ILE H H 9.05 . 1 73 . 51 ILE CA C 58.2 . 1 74 . 51 ILE HA H 5 . 1 75 . 51 ILE CB C 39.3 . 1 76 . 51 ILE CG1 C 25.5 . 1 77 . 51 ILE CG2 C 17.1 . 1 78 . 51 ILE HB H 1.52 . 1 79 . 51 ILE CD1 C 13.8 . 1 80 . 51 ILE HG12 H 1.63 . 2 81 . 51 ILE HG13 H 1.03 . 2 82 . 51 ILE HD1 H .74 . 1 83 . 52 ILE H H 9.65 . 1 84 . 52 ILE CA C 55.7 . 1 85 . 52 ILE HA H 5.01 . 1 86 . 52 ILE CB C 35.3 . 1 87 . 52 ILE CG1 C 24.6 . 1 88 . 52 ILE CG2 C 15.8 . 1 89 . 52 ILE HB H 1.9 . 1 90 . 52 ILE CD1 C 8.3 . 1 91 . 52 ILE HG12 H 1.31 . 2 92 . 52 ILE HG13 H .94 . 2 93 . 52 ILE HD1 H .84 . 1 94 . 53 GLY H H 9.33 . 1 95 . 53 GLY CA C 41.6 . 1 96 . 53 GLY HA2 H 4.62 . 2 97 . 53 GLY HA3 H 3.59 . 2 98 . 54 CYS H H 8.16 . 1 99 . 54 CYS CA C 55 . 1 100 . 54 CYS HA H 5.35 . 1 101 . 55 PRO CA C 60.5 . 1 102 . 55 PRO HA H 5.5 . 1 103 . 56 THR H H 6.69 . 1 104 . 56 THR CA C 59.9 . 1 105 . 56 THR HA H 4.63 . 1 106 . 56 THR CB C 67 . 1 107 . 56 THR CG2 C 20.4 . 1 108 . 56 THR HB H 3.64 . 1 109 . 56 THR HG2 H 1.3 . 1 110 . 57 TRP H H 8.64 . 1 111 . 57 TRP CA C 54.2 . 1 112 . 57 TRP HA H 2.94 . 1 113 . 57 TRP CB C 32 . 1 114 . 57 TRP CG C 112 . 1 115 . 57 TRP CD1 C 119.5 . 1 116 . 57 TRP CD2 C 126.2 . 1 117 . 57 TRP NE1 N 131.6 . 1 118 . 57 TRP HD1 H 6.4 . 1 119 . 57 TRP CE2 C 137.3 . 1 120 . 57 TRP HE1 H 11.05 . 1 121 . 57 TRP CE3 C 116.5 . 1 122 . 57 TRP CZ2 C 114 . 1 123 . 57 TRP CZ3 C 120.4 . 1 124 . 57 TRP HE3 H 6.97 . 1 125 . 57 TRP CH2 C 122.8 . 1 126 . 57 TRP HZ2 H 8.13 . 1 127 . 57 TRP HZ3 H 7.09 . 1 128 . 57 TRP HH2 H 7.35 . 1 129 . 58 ASN H H 6.41 . 1 130 . 59 ILE H H 8.17 . 1 131 . 59 ILE CA C 57.2 . 1 132 . 59 ILE HA H 3.93 . 1 133 . 59 ILE CB C 32.2 . 1 134 . 59 ILE CG1 C 26.3 . 1 135 . 59 ILE CG2 C 18 . 1 136 . 59 ILE HB H 2.73 . 1 137 . 59 ILE CD1 C 11.9 . 1 138 . 59 ILE HG12 H 1.28 . 1 139 . 59 ILE HG13 H 1.28 . 1 140 . 59 ILE HG2 H 1 . 1 141 . 59 ILE HD1 H .96 . 1 142 . 81 LYS H H 7.53 . 1 143 . 81 LYS HA H 4.9 . 1 144 . 82 LEU H H 8.05 . 1 145 . 82 LEU CA C 52.5 . 1 146 . 82 LEU HA H 5.5 . 1 147 . 82 LEU CB C 42.4 . 1 148 . 82 LEU HB2 H 2.21 . 2 149 . 82 LEU HB3 H 1.8 . 2 150 . 83 VAL H H 8.99 . 1 151 . 83 VAL CA C 59 . 1 152 . 83 VAL HA H 5.06 . 1 153 . 83 VAL CB C 32.4 . 1 154 . 83 VAL CG1 C 20.1 . 2 155 . 83 VAL CG2 C 18.5 . 2 156 . 83 VAL HB H 1.94 . 1 157 . 83 VAL HG1 H .75 . 2 158 . 83 VAL HG2 H .58 . 2 159 . 84 ALA H H 8.84 . 1 160 . 84 ALA CA C 47.2 . 1 161 . 84 ALA HA H 5.6 . 1 162 . 84 ALA CB C 23.4 . 1 163 . 84 ALA HB H 1.48 . 1 164 . 85 TYR H H 10.89 . 1 165 . 85 TYR CA C 55.2 . 1 166 . 85 TYR HA H 5.69 . 1 167 . 85 TYR CB C 41.2 . 1 168 . 85 TYR HB2 H 2.49 . 1 169 . 85 TYR HB3 H 2.49 . 1 170 . 86 PHE H H 9.37 . 1 171 . 86 PHE CA C 56.2 . 1 172 . 86 PHE HA H 5.08 . 1 173 . 86 PHE CB C 40.4 . 1 174 . 86 PHE HB2 H 3.46 . 2 175 . 86 PHE HB3 H 2.85 . 2 176 . 87 GLY H H 8.09 . 1 177 . 87 GLY CA C 42.9 . 1 178 . 87 GLY HA2 H 4.16 . 2 179 . 87 GLY HA3 H 3.74 . 2 180 . 88 THR H H 6.33 . 1 181 . 88 THR CA C 57 . 1 182 . 88 THR HA H 5.28 . 1 183 . 88 THR CB C 67.4 . 1 184 . 88 THR CG2 C 21.1 . 1 185 . 88 THR HB H 4.47 . 1 186 . 88 THR HG2 H 1.17 . 1 187 . 89 GLY H H 7.85 . 1 188 . 92 ILE H H 7.27 . 1 189 . 92 ILE CA C 59.3 . 1 190 . 92 ILE HA H 3.99 . 1 191 . 92 ILE CB C 35.3 . 1 192 . 92 ILE CG1 C 25.3 . 1 193 . 92 ILE CG2 C 14.6 . 1 194 . 92 ILE HB H 1.85 . 1 195 . 92 ILE CD1 C 8.1 . 1 196 . 92 ILE HG12 H 1.41 . 2 197 . 92 ILE HG13 H 1.29 . 2 198 . 92 ILE HG2 H .85 . 1 199 . 92 ILE HD1 H .78 . 1 200 . 93 GLY H H 9.11 . 1 201 . 93 GLY CA C 43.8 . 1 202 . 93 GLY HA2 H 3.48 . 2 203 . 93 GLY HA3 H 3.06 . 2 204 . 94 TYR H H 6.89 . 1 205 . 94 TYR CA C 54.5 . 1 206 . 94 TYR HA H 4.62 . 1 207 . 94 TYR CB C 34.7 . 1 208 . 94 TYR CG C 129.2 . 1 209 . 94 TYR HB2 H 2.72 . 2 210 . 94 TYR HB3 H 2.55 . 2 211 . 94 TYR CD1 C 130.6 . 1 212 . 94 TYR CD2 C 131 . 1 213 . 94 TYR CE1 C 112.7 . 1 214 . 94 TYR HD1 H 6.41 . 1 215 . 94 TYR CE2 C 116.1 . 1 216 . 94 TYR HD2 H 6.83 . 1 217 . 94 TYR CZ C 155 . 1 218 . 94 TYR HE1 H 5.55 . 1 219 . 94 TYR HE2 H 6.48 . 1 220 . 95 ALA H H 7.42 . 1 221 . 95 ALA CA C 53.1 . 1 222 . 95 ALA HA H 4.29 . 1 223 . 95 ALA CB C 18.3 . 1 224 . 95 ALA HB H 1.52 . 1 225 . 96 ASP H H 8.45 . 1 226 . 97 ASN H H 7.9 . 1 227 . 97 ASN CA C 51.6 . 1 228 . 97 ASN HA H 5.47 . 1 229 . 98 PHE H H 7.74 . 1 230 . 98 PHE CA C 54.6 . 1 231 . 98 PHE HA H 5.34 . 1 232 . 99 GLN H H 7.46 . 1 233 . 115 LYS H H 6.83 . 1 234 . 115 LYS HA H 3.79 . 1 235 . 116 THR H H 8.63 . 1 236 . 116 THR CA C 61.2 . 1 237 . 116 THR HA H 5.36 . 1 238 . 116 THR CB C 67 . 1 239 . 116 THR CG2 C 22.1 . 1 240 . 116 THR HB H 4.23 . 1 241 . 116 THR HG2 H 1.01 . 1 242 . 117 VAL H H 8.93 . 1 243 . 117 VAL CA C 57.1 . 1 244 . 117 VAL HA H 4.63 . 1 245 . 117 VAL CB C 32.3 . 1 246 . 117 VAL CG1 C 20.7 . 2 247 . 117 VAL CG2 C 17.3 . 2 248 . 117 VAL HB H 2.24 . 1 249 . 117 VAL HG1 H 1.03 . 2 250 . 117 VAL HG2 H .47 . 2 251 . 140 GLY HA2 H 4.59 . 1 252 . 140 GLY HA3 H 4.59 . 1 253 . 141 LEU H H 6.94 . 1 254 . 141 LEU CA C 53.1 . 1 255 . 141 LEU HA H 2.61 . 1 256 . 141 LEU CB C 36.3 . 1 257 . 141 LEU CG C 23.7 . 1 258 . 141 LEU HB2 H .16 . 2 259 . 141 LEU HB3 H 1.8 . 2 260 . 141 LEU CD1 C 24.1 . 2 261 . 141 LEU CD2 C 18.5 . 2 262 . 141 LEU HG H .41 . 1 263 . 141 LEU HD1 H .02 . 2 264 . 141 LEU HD2 H .97 . 2 265 . 142 ALA H H 5.29 . 1 266 . 142 ALA CA C 47.3 . 1 267 . 142 ALA HA H 3.95 . 1 268 . 142 ALA CB C 17.2 . 1 269 . 142 ALA HB H .14 . 1 270 . 143 LEU H H 8.44 . 1 271 . 143 LEU HA H 4.83 . 1 272 . 144 ASP H H 8.64 . 1 273 . 144 ASP CA C 51.6 . 1 274 . 144 ASP HA H 5.61 . 1 275 . 144 ASP CB C 41.2 . 1 276 . 144 ASP HB2 H 2.96 . 1 277 . 144 ASP HB3 H 2.96 . 1 stop_ save_