data_18123 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignments of the 56 kDa chimeric avidin in the biotin-bound and free forms ; _BMRB_accession_number 18123 _BMRB_flat_file_name bmr18123.str _Entry_type original _Submission_date 2011-12-08 _Accession_date 2011-12-08 _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 Tossavainen Helena . . 2 Helppolainen Satu H. . 3 Maatta Juha A. . 4 Pihlajamaa Tero . . 5 Hytonen Vesa P. . 6 Kulomaa Markku S. . 7 Permi Perttu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 122 "13C chemical shifts" 212 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-25 update BMRB 'update entry citation' 2012-03-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18125 '56 kDa chimeric avidin, holo form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Resonance assignments of the 56kDa chimeric avidin in the biotin-bound and free forms.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22392339 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tossavainen Helena . . 2 Helppolainen Satu H. . 3 Maatta Juha A.E. . 4 Pihlajamaa Tero . . 5 Hytonen Vesa P. . 6 Kulomaa Markku S. . 7 Permi Perttu . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 35 _Page_last 38 _Year 2013 _Details . loop_ _Keyword biotin 'chimeric avidin' 'ligand binding' thermostability stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name avidin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label avidin $avidin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_avidin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common avidin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; QTVARKCSLTGKWTNDLGSN MTIGAVNSRGEFTGTYITAV ADNPGNITLSPLLGIQHKRA SQPTFGFTVNWKFSESTTVF TGQCFIDRNGKEVLKTMWLL RSSVNDIGDDWKATRVGYNI FTRLRTQKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLN 2 -2 THR 3 -1 VAL 4 1 ALA 5 2 ARG 6 3 LYS 7 4 CYS 8 5 SER 9 6 LEU 10 7 THR 11 8 GLY 12 9 LYS 13 10 TRP 14 11 THR 15 12 ASN 16 13 ASP 17 14 LEU 18 15 GLY 19 16 SER 20 17 ASN 21 18 MET 22 19 THR 23 20 ILE 24 21 GLY 25 22 ALA 26 23 VAL 27 24 ASN 28 25 SER 29 26 ARG 30 27 GLY 31 28 GLU 32 29 PHE 33 30 THR 34 31 GLY 35 32 THR 36 33 TYR 37 34 ILE 38 35 THR 39 36 ALA 40 37 VAL 41 38 ALA 42 39 ASP 43 40 ASN 44 41 PRO 45 42 GLY 46 43 ASN 47 44 ILE 48 45 THR 49 46 LEU 50 47 SER 51 48 PRO 52 49 LEU 53 50 LEU 54 51 GLY 55 52 ILE 56 53 GLN 57 54 HIS 58 55 LYS 59 56 ARG 60 57 ALA 61 58 SER 62 59 GLN 63 60 PRO 64 61 THR 65 62 PHE 66 63 GLY 67 64 PHE 68 65 THR 69 66 VAL 70 67 ASN 71 68 TRP 72 69 LYS 73 70 PHE 74 71 SER 75 72 GLU 76 73 SER 77 74 THR 78 75 THR 79 76 VAL 80 77 PHE 81 78 THR 82 79 GLY 83 80 GLN 84 81 CYS 85 82 PHE 86 83 ILE 87 84 ASP 88 85 ARG 89 86 ASN 90 87 GLY 91 88 LYS 92 89 GLU 93 90 VAL 94 91 LEU 95 92 LYS 96 93 THR 97 94 MET 98 95 TRP 99 96 LEU 100 97 LEU 101 98 ARG 102 99 SER 103 100 SER 104 101 VAL 105 102 ASN 106 103 ASP 107 104 ILE 108 105 GLY 109 106 ASP 110 107 ASP 111 108 TRP 112 109 LYS 113 110 ALA 114 111 THR 115 112 ARG 116 113 VAL 117 114 GLY 118 115 TYR 119 116 ASN 120 117 ILE 121 118 PHE 122 119 THR 123 120 ARG 124 121 LEU 125 122 ARG 126 123 THR 127 124 GLN 128 125 LYS 129 126 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-09-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18125 avidin 100.00 129 100.00 100.00 6.25e-89 PDB 2MF6 "Solution Nmr Structure Of Chimeric Avidin, Chiavd(i117y), In The Biotin Bound Form" 100.00 129 100.00 100.00 6.25e-89 PDB 3MM0 "Crystal Structure Of Chimeric Avidin" 100.00 129 100.00 100.00 6.25e-89 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $avidin Chicken 9031 Eukaryota Metazoa Gallus gallus 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 $avidin 'recombinant technology' . Escherichia coli . pET101D 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $avidin . mM 0.7 1.2 '[U-13C; U-15N]' d-biotin . mM 0.7 1.2 'natural abundance' H2O 93 % . . 'natural abundance' D2O 7 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $avidin . mM 0.7 1.2 '[U-13C; U-15N]' H2O 93 % . . 'natural abundance' D2O 7 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity INOVA' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 333 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 343 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbon' ppm 175.20 na indirect . . . 0.25144953 water H 1 protons ppm 4.40 internal direct . . . 1.00000000 'liquid anhydrous ammonia' N 15 nitrogen ppm 117.81 na indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name avidin _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 3 VAL H H 8.003 0.02 1 2 -1 3 VAL N N 122.034 0.4 1 3 1 4 ALA H H 8.207 0.02 1 4 1 4 ALA N N 127.596 0.4 1 5 2 5 ARG H H 7.996 0.02 1 6 2 5 ARG CB C 31.904 0.4 1 7 2 5 ARG N N 120.074 0.4 1 8 3 6 LYS H H 8.016 0.02 1 9 3 6 LYS CA C 56.271 0.4 1 10 3 6 LYS CB C 35.148 0.4 1 11 3 6 LYS N N 120.613 0.4 1 12 4 7 CYS H H 9.248 0.02 1 13 4 7 CYS CA C 57.269 0.4 1 14 4 7 CYS CB C 41.809 0.4 1 15 4 7 CYS N N 122.027 0.4 1 16 5 8 SER H H 8.136 0.02 1 17 5 8 SER CA C 57.388 0.4 1 18 5 8 SER CB C 65.472 0.4 1 19 5 8 SER N N 118.414 0.4 1 20 6 9 LEU H H 8.174 0.02 1 21 6 9 LEU CA C 57.45 0.4 1 22 6 9 LEU CB C 41.753 0.4 1 23 6 9 LEU N N 124.115 0.4 1 24 7 10 THR H H 6.926 0.02 1 25 7 10 THR CA C 65.386 0.4 1 26 7 10 THR CB C 70.717 0.4 1 27 7 10 THR N N 112.122 0.4 1 28 8 11 GLY H H 9.04 0.02 1 29 8 11 GLY CA C 44.457 0.4 1 30 8 11 GLY N N 115.084 0.4 1 31 9 12 LYS H H 7.925 0.02 1 32 9 12 LYS CA C 56.466 0.4 1 33 9 12 LYS CB C 35.915 0.4 1 34 9 12 LYS N N 119.291 0.4 1 35 10 13 TRP H H 8.983 0.02 1 36 10 13 TRP HD1 H 6.538 0.02 1 37 10 13 TRP HE1 H 10.109 0.02 1 38 10 13 TRP CA C 56.535 0.4 1 39 10 13 TRP CB C 35.602 0.4 1 40 10 13 TRP N N 122.515 0.4 1 41 10 13 TRP NE1 N 129.63 0.4 1 42 11 14 THR H H 9.563 0.02 1 43 11 14 THR CA C 60.236 0.4 1 44 11 14 THR CB C 71.864 0.4 1 45 11 14 THR N N 116.379 0.4 1 46 12 15 ASN H H 8.292 0.02 1 47 12 15 ASN CA C 51.052 0.4 1 48 12 15 ASN CB C 39.861 0.4 1 49 12 15 ASN N N 121.156 0.4 1 50 13 16 ASP H H 9.173 0.02 1 51 13 16 ASP CA C 56.483 0.4 1 52 13 16 ASP CB C 40.841 0.4 1 53 13 16 ASP N N 116.191 0.4 1 54 14 17 LEU H H 7.524 0.02 1 55 14 17 LEU CA C 54.855 0.4 1 56 14 17 LEU CB C 43.243 0.4 1 57 14 17 LEU N N 118.022 0.4 1 58 15 18 GLY H H 8.091 0.02 1 59 15 18 GLY CA C 45.972 0.4 1 60 15 18 GLY N N 107.159 0.4 1 61 16 19 SER H H 7.524 0.02 1 62 16 19 SER CA C 59.07 0.4 1 63 16 19 SER CB C 63.739 0.4 1 64 16 19 SER N N 115.914 0.4 1 65 17 20 ASN H H 8.203 0.02 1 66 17 20 ASN CA C 52.573 0.4 1 67 17 20 ASN CB C 43.568 0.4 1 68 17 20 ASN N N 118.528 0.4 1 69 18 21 MET H H 8.821 0.02 1 70 18 21 MET CA C 55.18 0.4 1 71 18 21 MET CB C 37.053 0.4 1 72 18 21 MET N N 117.431 0.4 1 73 19 22 THR H H 8.805 0.02 1 74 19 22 THR CA C 61.622 0.4 1 75 19 22 THR CB C 71.219 0.4 1 76 19 22 THR N N 120.327 0.4 1 77 20 23 ILE H H 9.189 0.02 1 78 20 23 ILE CA C 60.994 0.4 1 79 20 23 ILE CB C 39.026 0.4 1 80 20 23 ILE N N 127.563 0.4 1 81 21 24 GLY H H 8.632 0.02 1 82 21 24 GLY CA C 45.358 0.4 1 83 21 24 GLY N N 115.638 0.4 1 84 22 25 ALA H H 7.894 0.02 1 85 22 25 ALA CA C 53.499 0.4 1 86 22 25 ALA CB C 19.584 0.4 1 87 22 25 ALA N N 120.739 0.4 1 88 23 26 VAL H H 7.823 0.02 1 89 23 26 VAL CA C 62.228 0.4 1 90 23 26 VAL CB C 33.171 0.4 1 91 23 26 VAL N N 123.445 0.4 1 92 24 27 ASN H H 8.567 0.02 1 93 24 27 ASN CA C 52.592 0.4 1 94 24 27 ASN CB C 39.18 0.4 1 95 24 27 ASN N N 126.211 0.4 1 96 25 28 SER CA C 62.159 0.4 1 97 25 28 SER CB C 63.614 0.4 1 98 26 29 ARG H H 7.616 0.02 1 99 26 29 ARG CA C 56.823 0.4 1 100 26 29 ARG CB C 31.866 0.4 1 101 26 29 ARG N N 119.173 0.4 1 102 27 30 GLY H H 8.233 0.02 1 103 27 30 GLY CA C 46.044 0.4 1 104 27 30 GLY N N 107.094 0.4 1 105 28 31 GLU H H 7.882 0.02 1 106 28 31 GLU CA C 55.709 0.4 1 107 28 31 GLU CB C 30.575 0.4 1 108 28 31 GLU N N 120.377 0.4 1 109 29 32 PHE H H 8.012 0.02 1 110 29 32 PHE CA C 56.439 0.4 1 111 29 32 PHE CB C 42.837 0.4 1 112 29 32 PHE N N 116.115 0.4 1 113 30 33 THR H H 8.471 0.02 1 114 30 33 THR CA C 59.737 0.4 1 115 30 33 THR CB C 72.657 0.4 1 116 30 33 THR N N 111.642 0.4 1 117 31 34 GLY H H 7.875 0.02 1 118 31 34 GLY CA C 47.12 0.4 1 119 31 34 GLY N N 106.553 0.4 1 120 32 35 THR H H 8.912 0.02 1 121 32 35 THR CA C 61.462 0.4 1 122 32 35 THR CB C 73.043 0.4 1 123 32 35 THR N N 114.772 0.4 1 124 33 36 TYR H H 9.817 0.02 1 125 33 36 TYR CA C 58.334 0.4 1 126 33 36 TYR CB C 43.736 0.4 1 127 33 36 TYR N N 129.021 0.4 1 128 34 37 ILE H H 9.031 0.02 1 129 34 37 ILE CA C 62.204 0.4 1 130 34 37 ILE CB C 40.35 0.4 1 131 34 37 ILE N N 131.099 0.4 1 132 35 38 THR H H 8.349 0.02 1 133 35 38 THR CA C 60.825 0.4 1 134 35 38 THR CB C 71.421 0.4 1 135 35 38 THR N N 119.324 0.4 1 136 36 39 ALA H H 8.289 0.02 1 137 36 39 ALA CA C 52.499 0.4 1 138 36 39 ALA CB C 20.686 0.4 1 139 36 39 ALA N N 129.457 0.4 1 140 37 40 VAL H H 7.802 0.02 1 141 37 40 VAL CA C 61.975 0.4 1 142 37 40 VAL CB C 33.676 0.4 1 143 37 40 VAL N N 116.8 0.4 1 144 38 41 ALA H H 8.073 0.02 1 145 38 41 ALA CA C 53.866 0.4 1 146 38 41 ALA CB C 20.496 0.4 1 147 38 41 ALA N N 125.76 0.4 1 148 39 42 ASP H H 9.535 0.02 1 149 39 42 ASP N N 121.137 0.4 1 150 40 43 ASN H H 7.585 0.02 1 151 40 43 ASN CA C 51.643 0.4 1 152 40 43 ASN CB C 40.139 0.4 1 153 40 43 ASN N N 116.13 0.4 1 154 41 44 PRO CA C 64.723 0.4 1 155 41 44 PRO CB C 32.255 0.4 1 156 42 45 GLY H H 8.224 0.02 1 157 42 45 GLY CA C 46.113 0.4 1 158 42 45 GLY N N 107.169 0.4 1 159 43 46 ASN H H 7.83 0.02 1 160 43 46 ASN CA C 53.307 0.4 1 161 43 46 ASN CB C 40.209 0.4 1 162 43 46 ASN N N 118.903 0.4 1 163 44 47 ILE H H 7.764 0.02 1 164 44 47 ILE CA C 61.87 0.4 1 165 44 47 ILE CB C 40.183 0.4 1 166 44 47 ILE N N 120.097 0.4 1 167 45 48 THR H H 8.197 0.02 1 168 45 48 THR CA C 61.559 0.4 1 169 45 48 THR CB C 71.912 0.4 1 170 45 48 THR N N 118.302 0.4 1 171 48 51 PRO CA C 63.539 0.4 1 172 48 51 PRO CB C 34.144 0.4 1 173 49 52 LEU H H 7.717 0.02 1 174 49 52 LEU CA C 53.06 0.4 1 175 49 52 LEU CB C 48.355 0.4 1 176 49 52 LEU N N 115.083 0.4 1 177 50 53 LEU H H 8.087 0.02 1 178 50 53 LEU CA C 55.396 0.4 1 179 50 53 LEU CB C 47.664 0.4 1 180 50 53 LEU N N 120.912 0.4 1 181 51 54 GLY H H 8.492 0.02 1 182 51 54 GLY CA C 46.259 0.4 1 183 51 54 GLY N N 116.524 0.4 1 184 52 55 ILE H H 8.052 0.02 1 185 52 55 ILE CA C 60.959 0.4 1 186 52 55 ILE CB C 43.353 0.4 1 187 52 55 ILE N N 113.532 0.4 1 188 53 56 GLN H H 9.656 0.02 1 189 53 56 GLN CA C 54.087 0.4 1 190 53 56 GLN CB C 35.835 0.4 1 191 53 56 GLN N N 126.138 0.4 1 192 54 57 HIS H H 7.629 0.02 1 193 54 57 HIS N N 119.601 0.4 1 194 57 60 ALA H H 7.37 0.02 1 195 57 60 ALA CA C 52.404 0.4 1 196 57 60 ALA CB C 21.254 0.4 1 197 57 60 ALA N N 121.429 0.4 1 198 58 61 SER CA C 61.672 0.4 1 199 58 61 SER CB C 63.874 0.4 1 200 59 62 GLN H H 7.776 0.02 1 201 59 62 GLN CA C 54.989 0.4 1 202 59 62 GLN CB C 31.157 0.4 1 203 59 62 GLN N N 118.18 0.4 1 204 60 63 PRO CA C 64.104 0.4 1 205 60 63 PRO CB C 34.422 0.4 1 206 61 64 THR H H 8.458 0.02 1 207 61 64 THR CA C 61.384 0.4 1 208 61 64 THR CB C 72.212 0.4 1 209 61 64 THR N N 109.525 0.4 1 210 62 65 PHE H H 7.659 0.02 1 211 62 65 PHE CA C 57.103 0.4 1 212 62 65 PHE CB C 43.544 0.4 1 213 62 65 PHE N N 112.243 0.4 1 214 63 66 GLY H H 8.744 0.02 1 215 63 66 GLY CA C 46.224 0.4 1 216 63 66 GLY N N 108.494 0.4 1 217 64 67 PHE H H 8.931 0.02 1 218 64 67 PHE CA C 57.94 0.4 1 219 64 67 PHE CB C 42.021 0.4 1 220 64 67 PHE N N 112.743 0.4 1 221 65 68 THR H H 8.248 0.02 1 222 65 68 THR CA C 63.218 0.4 1 223 65 68 THR CB C 71.852 0.4 1 224 65 68 THR N N 116.44 0.4 1 225 66 69 VAL H H 9.29 0.02 1 226 66 69 VAL CA C 61.946 0.4 1 227 66 69 VAL CB C 34.102 0.4 1 228 66 69 VAL N N 124.511 0.4 1 229 67 70 ASN H H 7.488 0.02 1 230 67 70 ASN CA C 52.245 0.4 1 231 67 70 ASN CB C 41.686 0.4 1 232 67 70 ASN N N 126.667 0.4 1 233 68 71 TRP H H 6.474 0.02 1 234 68 71 TRP HD1 H 6.747 0.02 1 235 68 71 TRP HE1 H 10.451 0.02 1 236 68 71 TRP CA C 57.518 0.4 1 237 68 71 TRP CB C 30.06 0.4 1 238 68 71 TRP N N 122.299 0.4 1 239 68 71 TRP NE1 N 127.145 0.4 1 240 69 72 LYS H H 8.224 0.02 1 241 69 72 LYS N N 118.999 0.4 1 242 70 73 PHE H H 6.909 0.02 1 243 70 73 PHE CA C 56.261 0.4 1 244 70 73 PHE CB C 44.072 0.4 1 245 70 73 PHE N N 110.377 0.4 1 246 73 76 SER H H 8.051 0.02 1 247 73 76 SER CA C 59.098 0.4 1 248 73 76 SER CB C 65.936 0.4 1 249 73 76 SER N N 116.009 0.4 1 250 74 77 THR H H 8.969 0.02 1 251 74 77 THR CA C 64.446 0.4 1 252 74 77 THR CB C 74.723 0.4 1 253 74 77 THR N N 120.32 0.4 1 254 75 78 THR H H 8.071 0.02 1 255 75 78 THR CA C 61.983 0.4 1 256 75 78 THR CB C 71.509 0.4 1 257 75 78 THR N N 120.894 0.4 1 258 76 79 VAL H H 8.885 0.02 1 259 76 79 VAL CA C 59.236 0.4 1 260 76 79 VAL CB C 34.786 0.4 1 261 76 79 VAL N N 117.955 0.4 1 262 77 80 PHE H H 8.808 0.02 1 263 77 80 PHE CA C 56.107 0.4 1 264 77 80 PHE CB C 44.546 0.4 1 265 77 80 PHE N N 119.232 0.4 1 266 78 81 THR H H 9.063 0.02 1 267 78 81 THR CA C 60.564 0.4 1 268 78 81 THR CB C 70.922 0.4 1 269 78 81 THR N N 112.323 0.4 1 270 79 82 GLY H H 7.094 0.02 1 271 79 82 GLY CA C 47.176 0.4 1 272 79 82 GLY N N 112.144 0.4 1 273 80 83 GLN H H 7.929 0.02 1 274 80 83 GLN CA C 54.628 0.4 1 275 80 83 GLN CB C 32.164 0.4 1 276 80 83 GLN N N 119.266 0.4 1 277 81 84 CYS H H 7.789 0.02 1 278 81 84 CYS CA C 55.191 0.4 1 279 81 84 CYS CB C 40.042 0.4 1 280 81 84 CYS N N 125.733 0.4 1 281 82 85 PHE H H 9.12 0.02 1 282 82 85 PHE CA C 57.956 0.4 1 283 82 85 PHE CB C 43.889 0.4 1 284 82 85 PHE N N 121.888 0.4 1 285 83 86 ILE H H 8.505 0.02 1 286 83 86 ILE CA C 60.236 0.4 1 287 83 86 ILE CB C 38.998 0.4 1 288 83 86 ILE N N 119.428 0.4 1 289 84 87 ASP H H 8.97 0.02 1 290 84 87 ASP CA C 53.578 0.4 1 291 84 87 ASP CB C 42.265 0.4 1 292 84 87 ASP N N 127.934 0.4 1 293 85 88 ARG H H 8.465 0.02 1 294 85 88 ARG CA C 59.009 0.4 1 295 85 88 ARG CB C 30.455 0.4 1 296 85 88 ARG N N 116.464 0.4 1 297 86 89 ASN H H 8.32 0.02 1 298 86 89 ASN CA C 53.564 0.4 1 299 86 89 ASN CB C 40.148 0.4 1 300 86 89 ASN N N 116.103 0.4 1 301 87 90 GLY H H 8.286 0.02 1 302 87 90 GLY CA C 46.455 0.4 1 303 87 90 GLY N N 108.523 0.4 1 304 88 91 LYS H H 8.302 0.02 1 305 88 91 LYS CA C 56.235 0.4 1 306 88 91 LYS CB C 33.999 0.4 1 307 88 91 LYS N N 121.838 0.4 1 308 89 92 GLU H H 8.332 0.02 1 309 89 92 GLU CA C 56.783 0.4 1 310 89 92 GLU CB C 33.52 0.4 1 311 89 92 GLU N N 121.927 0.4 1 312 90 93 VAL H H 9.342 0.02 1 313 90 93 VAL CA C 61.433 0.4 1 314 90 93 VAL CB C 37.138 0.4 1 315 90 93 VAL N N 121.779 0.4 1 316 91 94 LEU H H 9.188 0.02 1 317 91 94 LEU CA C 53.402 0.4 1 318 91 94 LEU CB C 42.488 0.4 1 319 91 94 LEU N N 121.673 0.4 1 320 92 95 LYS H H 8.208 0.02 1 321 92 95 LYS CA C 56.684 0.4 1 322 92 95 LYS CB C 32.258 0.4 1 323 92 95 LYS N N 124.98 0.4 1 324 93 96 THR H H 8.252 0.02 1 325 93 96 THR CA C 60.63 0.4 1 326 93 96 THR CB C 74.509 0.4 1 327 93 96 THR N N 110.2 0.4 1 328 94 97 MET H H 9.103 0.02 1 329 94 97 MET CA C 55.734 0.4 1 330 94 97 MET CB C 37.742 0.4 1 331 94 97 MET N N 120.079 0.4 1 332 95 98 TRP H H 8.034 0.02 1 333 95 98 TRP HD1 H 6.59 0.02 1 334 95 98 TRP HE1 H 8.585 0.02 1 335 95 98 TRP CA C 54.128 0.4 1 336 95 98 TRP CB C 33.941 0.4 1 337 95 98 TRP N N 116.595 0.4 1 338 95 98 TRP NE1 N 130.705 0.4 1 339 96 99 LEU H H 8.295 0.02 1 340 96 99 LEU CA C 54.045 0.4 1 341 96 99 LEU CB C 46.627 0.4 1 342 96 99 LEU N N 114.827 0.4 1 343 97 100 LEU H H 9.234 0.02 1 344 97 100 LEU CA C 54.588 0.4 1 345 97 100 LEU CB C 45.947 0.4 1 346 97 100 LEU N N 125.93 0.4 1 347 98 101 ARG H H 9.86 0.02 1 348 98 101 ARG CA C 54.042 0.4 1 349 98 101 ARG CB C 33.989 0.4 1 350 98 101 ARG N N 131.35 0.4 1 351 98 102 SER H H 9.101 0.02 1 352 99 102 SER CA C 58.445 0.4 1 353 99 102 SER CB C 65.21 0.4 1 354 99 102 SER N N 123.285 0.4 1 355 100 103 SER H H 8.34 0.02 1 356 100 103 SER CA C 57.969 0.4 1 357 100 103 SER CB C 64.231 0.4 1 358 100 103 SER N N 116.043 0.4 1 359 101 104 VAL H H 8.673 0.02 1 360 101 104 VAL CA C 60.199 0.4 1 361 101 104 VAL CB C 34.527 0.4 1 362 101 104 VAL N N 120.7 0.4 1 363 102 105 ASN H H 8.663 0.02 1 364 102 105 ASN CA C 55.591 0.4 1 365 102 105 ASN CB C 40.399 0.4 1 366 102 105 ASN N N 116.44 0.4 1 367 103 106 ASP H H 7.544 0.02 1 368 103 106 ASP CA C 53.711 0.4 1 369 103 106 ASP CB C 46.597 0.4 1 370 103 106 ASP N N 116.728 0.4 1 371 104 107 ILE H H 8.253 0.02 1 372 104 107 ILE CA C 64.85 0.4 1 373 104 107 ILE CB C 39.261 0.4 1 374 104 107 ILE N N 126.125 0.4 1 375 105 108 GLY H H 8.947 0.02 1 376 105 108 GLY CA C 47.02 0.4 1 377 105 108 GLY N N 111.948 0.4 1 378 106 109 ASP H H 7.804 0.02 1 379 106 109 ASP CA C 54.736 0.4 1 380 106 109 ASP CB C 42.742 0.4 1 381 106 109 ASP N N 117.98 0.4 1 382 107 110 ASP H H 7.645 0.02 1 383 107 110 ASP CA C 59.751 0.4 1 384 107 110 ASP CB C 45.219 0.4 1 385 107 110 ASP N N 120.516 0.4 1 386 108 111 TRP H H 8.021 0.02 1 387 108 111 TRP HD1 H 7.757 0.02 1 388 108 111 TRP HE1 H 10.851 0.02 1 389 108 111 TRP CA C 59.164 0.4 1 390 108 111 TRP CB C 28.901 0.4 1 391 108 111 TRP N N 115.12 0.4 1 392 108 111 TRP NE1 N 131.367 0.4 1 393 109 112 LYS H H 6.595 0.02 1 394 109 112 LYS CA C 56.626 0.4 1 395 109 112 LYS CB C 32.639 0.4 1 396 109 112 LYS N N 117.766 0.4 1 397 110 113 ALA H H 7.422 0.02 1 398 110 113 ALA CA C 55.348 0.4 1 399 110 113 ALA CB C 22.676 0.4 1 400 110 113 ALA N N 120.728 0.4 1 401 111 114 THR H H 8.924 0.02 1 402 111 114 THR CA C 63.892 0.4 1 403 111 114 THR CB C 69.637 0.4 1 404 111 114 THR N N 116.696 0.4 1 405 112 115 ARG H H 9.14 0.02 1 406 112 115 ARG CA C 55.75 0.4 1 407 112 115 ARG CB C 35.076 0.4 1 408 112 115 ARG N N 126.748 0.4 1 409 113 116 VAL H H 8.176 0.02 1 410 113 116 VAL CA C 58.126 0.4 1 411 113 116 VAL CB C 36.185 0.4 1 412 113 116 VAL N N 118.992 0.4 1 413 114 117 GLY H H 6.839 0.02 1 414 114 117 GLY CA C 45.977 0.4 1 415 114 117 GLY N N 112.772 0.4 1 416 115 118 TYR H H 7.436 0.02 1 417 115 118 TYR CA C 55.939 0.4 1 418 115 118 TYR CB C 44.307 0.4 1 419 115 118 TYR N N 114.805 0.4 1 420 116 119 ASN H H 8.306 0.02 1 421 116 119 ASN CA C 56.066 0.4 1 422 116 119 ASN CB C 48.349 0.4 1 423 116 119 ASN N N 116.286 0.4 1 424 117 120 ILE H H 9.04 0.02 1 425 117 120 ILE CA C 61.427 0.4 1 426 117 120 ILE CB C 41.393 0.4 1 427 117 120 ILE N N 124.192 0.4 1 428 118 121 PHE H H 9.536 0.02 1 429 118 121 PHE CA C 56.669 0.4 1 430 118 121 PHE CB C 42.545 0.4 1 431 118 121 PHE N N 124.22 0.4 1 432 119 122 THR H H 9.238 0.02 1 433 119 122 THR CA C 60.968 0.4 1 434 119 122 THR CB C 72.707 0.4 1 435 119 122 THR N N 111.403 0.4 1 436 120 123 ARG H H 8.937 0.02 1 437 120 123 ARG CA C 57.523 0.4 1 438 120 123 ARG CB C 31.179 0.4 1 439 120 123 ARG N N 122.349 0.4 1 440 121 124 LEU H H 7.891 0.02 1 441 121 124 LEU CA C 55.581 0.4 1 442 121 124 LEU CB C 43.745 0.4 1 443 121 124 LEU N N 124.632 0.4 1 444 122 125 ARG H H 8.283 0.02 1 445 122 125 ARG N N 123.91 0.4 1 446 125 128 LYS H H 8.092 0.02 1 447 125 128 LYS CA C 57.25 0.4 1 448 125 128 LYS CB C 33.8 0.4 1 449 125 128 LYS N N 121.881 0.4 1 450 126 129 GLU H H 7.781 0.02 1 451 126 129 GLU CA C 58.769 0.4 1 452 126 129 GLU N N 127.227 0.4 1 stop_ save_