data_16717 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shifts of NI3C DARPin ; _BMRB_accession_number 16717 _BMRB_flat_file_name bmr16717.str _Entry_type new _Submission_date 2010-02-10 _Accession_date 2010-02-10 _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 Wetzel Svava K. . 2 Ewald Christina . . 3 Jurt Simon . . 4 Zerbe Oliver . . 5 Plueckthun Andreas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 149 "13C chemical shifts" 280 "15N chemical shifts" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-08 update BMRB 'complete entry citation' 2010-08-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16716 'NI3C_Mut5 DARPin' 16718 'NI2C DARPin' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Residue-Resolved Stability of Full-Consensus Ankyrin Repeat Proteins Probed by NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20654623 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wetzel Svava K. . 2 Ewald Christina . . 3 Settanni Giovanni . . 4 Jurt Simon . . 5 Pluckthun Andreas . . 6 Zerbe Oliver . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 402 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 241 _Page_last 258 _Year 2010 _Details . loop_ _Keyword 'Repeat proteins' Exchange DARPin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NI3C monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NI3C monomer' $NI3C stop_ _System_molecular_weight 17896.91 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'engeniered enzyme' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NI3C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NI3C _Molecular_mass 17896.91 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 166 _Mol_residue_sequence ; MRGSHHHHHHGSDLGKKLLE AARAGQDDEVRILMANGADV NAKDKDGYTPLHLAAREGHL EIVEVLLKAGADVNAKDKDG YTPLHLAAREGHLEIVEVLL KAGADVNAKDKDGYTPLHLA AREGHLEIVEVLLKAGADVN AQDKFGKTAFDISIDNGNED LAEILQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLY 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 GLY 12 SER 13 ASP 14 LEU 15 GLY 16 LYS 17 LYS 18 LEU 19 LEU 20 GLU 21 ALA 22 ALA 23 ARG 24 ALA 25 GLY 26 GLN 27 ASP 28 ASP 29 GLU 30 VAL 31 ARG 32 ILE 33 LEU 34 MET 35 ALA 36 ASN 37 GLY 38 ALA 39 ASP 40 VAL 41 ASN 42 ALA 43 LYS 44 ASP 45 LYS 46 ASP 47 GLY 48 TYR 49 THR 50 PRO 51 LEU 52 HIS 53 LEU 54 ALA 55 ALA 56 ARG 57 GLU 58 GLY 59 HIS 60 LEU 61 GLU 62 ILE 63 VAL 64 GLU 65 VAL 66 LEU 67 LEU 68 LYS 69 ALA 70 GLY 71 ALA 72 ASP 73 VAL 74 ASN 75 ALA 76 LYS 77 ASP 78 LYS 79 ASP 80 GLY 81 TYR 82 THR 83 PRO 84 LEU 85 HIS 86 LEU 87 ALA 88 ALA 89 ARG 90 GLU 91 GLY 92 HIS 93 LEU 94 GLU 95 ILE 96 VAL 97 GLU 98 VAL 99 LEU 100 LEU 101 LYS 102 ALA 103 GLY 104 ALA 105 ASP 106 VAL 107 ASN 108 ALA 109 LYS 110 ASP 111 LYS 112 ASP 113 GLY 114 TYR 115 THR 116 PRO 117 LEU 118 HIS 119 LEU 120 ALA 121 ALA 122 ARG 123 GLU 124 GLY 125 HIS 126 LEU 127 GLU 128 ILE 129 VAL 130 GLU 131 VAL 132 LEU 133 LEU 134 LYS 135 ALA 136 GLY 137 ALA 138 ASP 139 VAL 140 ASN 141 ALA 142 GLN 143 ASP 144 LYS 145 PHE 146 GLY 147 LYS 148 THR 149 ALA 150 PHE 151 ASP 152 ILE 153 SER 154 ILE 155 ASP 156 ASN 157 GLY 158 ASN 159 GLU 160 ASP 161 LEU 162 ALA 163 GLU 164 ILE 165 LEU 166 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 2QYJ "Crystal Structure Of A Designed Full Consensus Ankyrin" 100.00 166 100.00 100.00 1.28e-110 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $NI3C . . . . . . M15 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 _Details $NI3C 'recombinant technology' . Escherichia coli M15 pSW_NI3C 'pQE30 based' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '700 uM solution of NI3C in 50 mM phosphate buffer, 150 mM NaCl, pH 7.4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NI3C 700 uM '[U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '700 μM solution of NI3C in 50 mM phosphate buffer, 150 mM NaCl, pH 7.4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NI3C 700 uM '[U-100% 13C; U-100% 15N; U-80% 2H]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.3 loop_ _Vendor _Address _Electronic_address 'R. Keller' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HN(COCA)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)NH' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 310 . K pH 7.4 . pH pressure 1 . atm 'ionic strength' 0.2 . M 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 water H 1 protons ppm 4.63 internal direct . . . 1.0 water C 13 protons ppm 4.63 na indirect . . . 0.251449530 water N 15 protons ppm 4.63 na indirect . . . 0.101329118 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_ _Software_label $CARA stop_ loop_ _Experiment_label '3D HNCACB' '3D HN(CO)CACB' '3D 1H-15N NOESY' '3D HN(COCA)NH' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NI3C monomer' _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 14 14 LEU H H 8.240 0.002 1 2 14 14 LEU CA C 57.110 0.01 1 3 14 14 LEU CB C 42.077 0.01 1 4 14 14 LEU N N 120.448 0.01 1 5 15 15 GLY H H 8.142 0.002 1 6 15 15 GLY CA C 46.941 0.01 1 7 15 15 GLY N N 107.058 0.01 1 8 16 16 LYS H H 7.627 0.002 1 9 16 16 LYS CA C 59.005 0.01 1 10 16 16 LYS CB C 31.184 0.01 1 11 16 16 LYS N N 120.269 0.01 1 12 17 17 LYS H H 7.573 0.002 1 13 17 17 LYS CA C 58.438 0.01 1 14 17 17 LYS CB C 31.277 0.01 1 15 17 17 LYS N N 117.153 0.01 1 16 18 18 LEU H H 8.307 0.002 1 17 18 18 LEU CA C 57.561 0.01 1 18 18 18 LEU CB C 40.007 0.01 1 19 18 18 LEU N N 122.908 0.01 1 20 19 19 LEU H H 8.059 0.002 1 21 19 19 LEU CA C 58.936 0.01 1 22 19 19 LEU CB C 41.034 0.01 1 23 19 19 LEU N N 119.864 0.01 1 24 20 20 GLU H H 7.344 0.002 1 25 20 20 GLU CA C 58.164 0.01 1 26 20 20 GLU CB C 28.162 0.01 1 27 20 20 GLU N N 115.583 0.01 1 28 21 21 ALA H H 8.216 0.002 1 29 21 21 ALA CA C 54.315 0.01 1 30 21 21 ALA CB C 17.749 0.01 1 31 21 21 ALA N N 121.768 0.01 1 32 22 22 ALA H H 8.480 0.002 1 33 22 22 ALA CA C 54.439 0.01 1 34 22 22 ALA CB C 17.555 0.01 1 35 22 22 ALA N N 119.074 0.01 1 36 23 23 ARG H H 7.659 0.002 1 37 23 23 ARG CA C 58.429 0.01 1 38 23 23 ARG CB C 29.179 0.01 1 39 23 23 ARG N N 115.119 0.01 1 40 24 24 ALA H H 7.902 0.002 1 41 24 24 ALA CA C 51.901 0.01 1 42 24 24 ALA CB C 18.379 0.01 1 43 24 24 ALA N N 116.407 0.01 1 44 25 25 GLY H H 7.234 0.002 1 45 25 25 GLY CA C 43.526 0.01 1 46 25 25 GLY N N 107.235 0.01 1 47 26 26 GLN H H 7.792 0.002 1 48 26 26 GLN CA C 53.176 0.01 1 49 26 26 GLN CB C 26.510 0.01 1 50 26 26 GLN N N 119.627 0.01 1 51 27 27 ASP H H 8.271 0.002 1 52 27 27 ASP CA C 57.544 0.01 1 53 27 27 ASP CB C 39.646 0.01 1 54 27 27 ASP N N 123.057 0.01 1 55 28 28 ASP H H 8.429 0.002 1 56 28 28 ASP CA C 56.729 0.01 1 57 28 28 ASP CB C 38.946 0.01 1 58 28 28 ASP N N 117.488 0.01 1 59 29 29 GLU H H 7.439 0.002 1 60 29 29 GLU CA C 58.129 0.01 1 61 29 29 GLU CB C 28.408 0.01 1 62 29 29 GLU N N 120.097 0.01 1 63 30 30 VAL H H 7.972 0.002 1 64 30 30 VAL CA C 66.873 0.01 1 65 30 30 VAL CB C 30.188 0.01 1 66 30 30 VAL N N 117.314 0.01 1 67 31 31 ARG H H 7.471 0.002 1 68 31 31 ARG CA C 59.897 0.01 1 69 31 31 ARG CB C 29.043 0.01 1 70 31 31 ARG N N 116.111 0.01 1 71 32 32 ILE H H 7.910 0.002 1 72 32 32 ILE CA C 64.082 0.01 1 73 32 32 ILE CB C 37.296 0.01 1 74 32 32 ILE N N 121.211 0.01 1 75 33 33 LEU H H 8.562 0.002 1 76 33 33 LEU CA C 57.738 0.01 1 77 33 33 LEU CB C 40.471 0.01 1 78 33 33 LEU N N 121.124 0.01 1 79 34 34 MET H H 8.271 0.002 1 80 34 34 MET CA C 58.627 0.01 1 81 34 34 MET CB C 31.338 0.01 1 82 34 34 MET N N 116.962 0.01 1 83 35 35 ALA H H 7.903 0.002 1 84 35 35 ALA CA C 54.062 0.01 1 85 35 35 ALA CB C 16.727 0.01 1 86 35 35 ALA N N 123.086 0.01 1 87 36 36 ASN H H 7.593 0.002 1 88 36 36 ASN CA C 52.791 0.01 1 89 36 36 ASN CB C 38.760 0.01 1 90 36 36 ASN N N 114.708 0.01 1 91 37 37 GLY H H 7.564 0.002 1 92 37 37 GLY CA C 45.038 0.01 1 93 37 37 GLY N N 104.450 0.01 1 94 38 38 ALA H H 7.934 0.002 1 95 38 38 ALA CA C 52.204 0.01 1 96 38 38 ALA CB C 19.773 0.01 1 97 38 38 ALA N N 121.914 0.01 1 98 39 39 ASP H H 8.048 0.002 1 99 39 39 ASP CA C 53.040 0.01 1 100 39 39 ASP CB C 40.468 0.01 1 101 39 39 ASP N N 120.598 0.01 1 102 40 40 VAL H H 8.032 0.002 1 103 40 40 VAL CA C 62.952 0.01 1 104 40 40 VAL CB C 30.581 0.01 1 105 40 40 VAL N N 122.627 0.01 1 106 41 41 ASN H H 8.232 0.002 1 107 41 41 ASN CA C 52.155 0.01 1 108 41 41 ASN CB C 38.694 0.01 1 109 41 41 ASN N N 115.847 0.01 1 110 42 42 ALA H H 7.078 0.002 1 111 42 42 ALA CA C 52.788 0.01 1 112 42 42 ALA CB C 18.119 0.01 1 113 42 42 ALA N N 122.645 0.01 1 114 43 43 LYS H H 7.564 0.002 1 115 43 43 LYS CA C 53.345 0.01 1 116 43 43 LYS CB C 35.899 0.01 1 117 43 43 LYS N N 113.272 0.01 1 118 44 44 ASP H H 8.539 0.002 1 119 44 44 ASP CA C 51.201 0.01 1 120 44 44 ASP CB C 40.988 0.01 1 121 44 44 ASP N N 122.596 0.01 1 122 45 45 LYS H H 8.177 0.002 1 123 45 45 LYS CA C 58.363 0.01 1 124 45 45 LYS CB C 30.569 0.01 1 125 45 45 LYS N N 116.201 0.01 1 126 46 46 ASP H H 8.130 0.002 1 127 46 46 ASP CA C 54.302 0.01 1 128 46 46 ASP CB C 41.938 0.01 1 129 46 46 ASP N N 119.744 0.01 1 130 47 47 GLY H H 8.060 0.002 1 131 47 47 GLY CA C 44.915 0.01 1 132 47 47 GLY N N 106.983 0.01 1 133 48 48 TYR H H 8.240 0.002 1 134 48 48 TYR CA C 58.063 0.01 1 135 48 48 TYR CB C 36.291 0.01 1 136 48 48 TYR N N 119.451 0.01 1 137 49 49 THR H H 8.323 0.002 1 138 49 49 THR CA C 58.885 0.01 1 139 49 49 THR CB C 69.800 0.01 1 140 49 49 THR N N 112.119 0.01 1 141 51 51 LEU H H 8.696 0.002 1 142 51 51 LEU CA C 57.358 0.01 1 143 51 51 LEU CB C 40.520 0.01 1 144 51 51 LEU N N 115.645 0.01 1 145 52 52 HIS H H 7.828 0.002 1 146 52 52 HIS CA C 63.558 0.01 1 147 52 52 HIS CB C 31.201 0.01 1 148 52 52 HIS N N 115.322 0.01 1 149 53 53 LEU H H 7.525 0.002 1 150 53 53 LEU CA C 57.361 0.01 1 151 53 53 LEU CB C 40.159 0.01 1 152 53 53 LEU N N 114.850 0.01 1 153 54 54 ALA H H 8.554 0.002 1 154 54 54 ALA CA C 54.437 0.01 1 155 54 54 ALA CB C 18.126 0.01 1 156 54 54 ALA N N 119.248 0.01 1 157 55 55 ALA H H 8.052 0.002 1 158 55 55 ALA CA C 54.467 0.01 1 159 55 55 ALA CB C 17.990 0.01 1 160 55 55 ALA N N 117.581 0.01 1 161 56 56 ARG H H 8.075 0.002 1 162 56 56 ARG CA C 58.488 0.01 1 163 56 56 ARG CB C 30.182 0.01 1 164 56 56 ARG N N 114.501 0.01 1 165 57 57 GLU H H 7.678 0.002 1 166 57 57 GLU CA C 55.083 0.01 1 167 57 57 GLU CB C 28.792 0.01 1 168 57 57 GLU N N 111.747 0.01 1 169 58 58 GLY H H 6.850 0.002 1 170 58 58 GLY CA C 43.389 0.01 1 171 58 58 GLY N N 104.668 0.01 1 172 59 59 HIS H H 7.753 0.002 1 173 59 59 HIS CA C 52.981 0.01 1 174 59 59 HIS CB C 28.796 0.01 1 175 59 59 HIS N N 120.801 0.01 1 176 60 60 LEU H H 7.866 0.002 1 177 60 60 LEU CA C 58.741 0.01 1 178 60 60 LEU CB C 40.717 0.01 1 179 60 60 LEU N N 127.570 0.01 1 180 61 61 GLU H H 8.900 0.002 1 181 61 61 GLU CA C 59.519 0.01 1 182 61 61 GLU CB C 27.265 0.01 1 183 61 61 GLU N N 116.348 0.01 1 184 62 62 ILE H H 7.231 0.002 1 185 62 62 ILE CA C 64.208 0.01 1 186 62 62 ILE CB C 36.409 0.01 1 187 62 62 ILE N N 117.080 0.01 1 188 63 63 VAL H H 7.910 0.002 1 189 63 63 VAL CA C 67.331 0.01 1 190 63 63 VAL CB C 29.671 0.01 1 191 63 63 VAL N N 119.863 0.01 1 192 64 64 GLU H H 8.111 0.002 1 193 64 64 GLU CA C 60.408 0.01 1 194 64 64 GLU CB C 28.994 0.01 1 195 64 64 GLU N N 115.320 0.01 1 196 65 65 VAL H H 7.855 0.002 1 197 65 65 VAL CA C 65.483 0.01 1 198 65 65 VAL CB C 31.010 0.01 1 199 65 65 VAL N N 118.514 0.01 1 200 66 66 LEU H H 8.357 0.002 1 201 66 66 LEU CA C 57.234 0.01 1 202 66 66 LEU CB C 40.157 0.01 1 203 66 66 LEU N N 120.242 0.01 1 204 67 67 LEU H H 8.365 0.002 1 205 67 67 LEU CA C 57.728 0.01 1 206 67 67 LEU CB C 40.163 0.01 1 207 67 67 LEU N N 118.693 0.01 1 208 68 68 LYS H H 7.884 0.002 1 209 68 68 LYS CA C 58.380 0.01 1 210 68 68 LYS CB C 31.082 0.01 1 211 68 68 LYS N N 120.191 0.01 1 212 69 69 ALA H H 7.345 0.002 1 213 69 69 ALA CA C 51.348 0.01 1 214 69 69 ALA CB C 19.150 0.01 1 215 69 69 ALA N N 118.925 0.01 1 216 70 70 GLY H H 7.548 0.002 1 217 70 70 GLY CA C 44.661 0.01 1 218 70 70 GLY N N 103.542 0.01 1 219 71 71 ALA H H 7.879 0.002 1 220 71 71 ALA CA C 52.158 0.01 1 221 71 71 ALA CB C 19.394 0.01 1 222 71 71 ALA N N 122.528 0.01 1 223 72 72 ASP H H 8.585 0.002 1 224 72 72 ASP CA C 53.298 0.01 1 225 72 72 ASP CB C 39.449 0.01 1 226 72 72 ASP N N 119.774 0.01 1 227 73 73 VAL H H 8.232 0.002 1 228 73 73 VAL CA C 62.810 0.01 1 229 73 73 VAL CB C 30.954 0.01 1 230 73 73 VAL N N 127.392 0.01 1 231 74 74 ASN H H 7.969 0.002 1 232 74 74 ASN CA C 51.872 0.01 1 233 74 74 ASN CB C 39.075 0.01 1 234 74 74 ASN N N 115.608 0.01 1 235 75 75 ALA H H 6.559 0.002 1 236 75 75 ALA CA C 52.779 0.01 1 237 75 75 ALA CB C 18.638 0.01 1 238 75 75 ALA N N 122.118 0.01 1 239 76 76 LYS H H 8.325 0.002 1 240 76 76 LYS CA C 54.304 0.01 1 241 76 76 LYS CB C 35.454 0.01 1 242 76 76 LYS N N 117.695 0.01 1 243 77 77 ASP H H 8.293 0.002 1 244 77 77 ASP CA C 52.560 0.01 1 245 77 77 ASP CB C 40.116 0.01 1 246 77 77 ASP N N 124.327 0.01 1 247 78 78 LYS H H 7.633 0.002 1 248 78 78 LYS CA C 58.491 0.01 1 249 78 78 LYS CB C 29.170 0.01 1 250 78 78 LYS N N 114.998 0.01 1 251 79 79 ASP H H 8.275 0.002 1 252 79 79 ASP CA C 54.354 0.01 1 253 79 79 ASP CB C 42.065 0.01 1 254 79 79 ASP N N 120.478 0.01 1 255 80 80 GLY H H 7.957 0.002 1 256 80 80 GLY CA C 45.048 0.01 1 257 80 80 GLY N N 107.247 0.01 1 258 81 81 TYR H H 9.038 0.002 1 259 81 81 TYR CA C 57.485 0.01 1 260 81 81 TYR CB C 36.282 0.01 1 261 81 81 TYR N N 119.992 0.01 1 262 82 82 THR H H 9.881 0.002 1 263 82 82 THR CA C 59.201 0.01 1 264 82 82 THR CB C 69.478 0.01 1 265 82 82 THR N N 118.266 0.01 1 266 84 84 LEU H H 8.648 0.002 1 267 84 84 LEU CA C 57.489 0.01 1 268 84 84 LEU CB C 39.889 0.01 1 269 84 84 LEU N N 115.410 0.01 1 270 85 85 HIS H H 7.773 0.002 1 271 85 85 HIS CA C 63.772 0.01 1 272 85 85 HIS CB C 30.948 0.01 1 273 85 85 HIS N N 115.761 0.01 1 274 86 86 LEU H H 7.187 0.002 1 275 86 86 LEU CA C 57.105 0.01 1 276 86 86 LEU CB C 40.084 0.01 1 277 86 86 LEU N N 113.256 0.01 1 278 87 87 ALA H H 8.342 0.002 1 279 87 87 ALA CA C 54.437 0.01 1 280 87 87 ALA CB C 18.353 0.01 1 281 87 87 ALA N N 119.191 0.01 1 282 88 88 ALA H H 8.185 0.002 1 283 88 88 ALA CA C 52.893 0.01 1 284 88 88 ALA CB C 17.483 0.01 1 285 88 88 ALA N N 117.226 0.01 1 286 89 89 ARG H H 7.930 0.002 1 287 89 89 ARG CA C 51.887 0.01 1 288 89 89 ARG CB C 30.231 0.01 1 289 89 89 ARG N N 114.981 0.01 1 290 90 90 GLU H H 7.688 0.002 1 291 90 90 GLU CA C 55.168 0.01 1 292 90 90 GLU CB C 28.781 0.01 1 293 90 90 GLU N N 111.704 0.01 1 294 91 91 GLY H H 6.944 0.002 1 295 91 91 GLY CA C 43.637 0.01 1 296 91 91 GLY N N 104.408 0.01 1 297 92 92 HIS H H 7.508 0.002 1 298 92 92 HIS CA C 53.044 0.01 1 299 92 92 HIS CB C 29.045 0.01 1 300 92 92 HIS N N 119.874 0.01 1 301 93 93 LEU H H 7.980 0.002 1 302 93 93 LEU CA C 59.013 0.01 1 303 93 93 LEU CB C 40.856 0.01 1 304 93 93 LEU N N 128.212 0.01 1 305 94 94 GLU H H 9.166 0.002 1 306 94 94 GLU CA C 59.634 0.01 1 307 94 94 GLU CB C 27.524 0.01 1 308 94 94 GLU N N 115.808 0.01 1 309 95 95 ILE H H 7.258 0.002 1 310 95 95 ILE CA C 63.962 0.01 1 311 95 95 ILE CB C 36.148 0.01 1 312 95 95 ILE N N 117.021 0.01 1 313 96 96 VAL H H 8.031 0.002 1 314 96 96 VAL CA C 67.313 0.01 1 315 96 96 VAL CB C 29.612 0.01 1 316 96 96 VAL N N 120.447 0.01 1 317 97 97 GLU H H 8.051 0.002 1 318 97 97 GLU CA C 60.465 0.01 1 319 97 97 GLU CB C 29.042 0.01 1 320 97 97 GLU N N 114.881 0.01 1 321 98 98 VAL H H 7.698 0.002 1 322 98 98 VAL CA C 65.548 0.01 1 323 98 98 VAL CB C 30.558 0.01 1 324 98 98 VAL N N 117.791 0.01 1 325 99 99 LEU H H 8.417 0.002 1 326 99 99 LEU CA C 57.358 0.01 1 327 99 99 LEU CB C 39.704 0.01 1 328 99 99 LEU N N 120.492 0.01 1 329 100 100 LEU H H 8.345 0.002 1 330 100 100 LEU N N 118.802 0.01 1 331 102 102 ALA H H 7.416 0.002 1 332 102 102 ALA CA C 51.318 0.01 1 333 102 102 ALA CB C 19.144 0.01 1 334 102 102 ALA N N 119.103 0.01 1 335 103 103 GLY H H 7.525 0.002 1 336 103 103 GLY CA C 44.658 0.01 1 337 103 103 GLY N N 103.292 0.01 1 338 104 104 ALA H H 7.934 0.002 1 339 104 104 ALA CA C 52.200 0.01 1 340 104 104 ALA CB C 19.265 0.01 1 341 104 104 ALA N N 122.207 0.01 1 342 105 105 ASP H H 8.797 0.002 1 343 105 105 ASP CA C 52.919 0.01 1 344 105 105 ASP CB C 39.533 0.01 1 345 105 105 ASP N N 120.333 0.01 1 346 106 106 VAL H H 8.326 0.002 1 347 106 106 VAL CA C 62.816 0.01 1 348 106 106 VAL CB C 30.947 0.01 1 349 106 106 VAL N N 127.949 0.01 1 350 107 107 ASN H H 7.926 0.002 1 351 107 107 ASN CA C 51.906 0.01 1 352 107 107 ASN CB C 39.072 0.01 1 353 107 107 ASN N N 115.129 0.01 1 354 108 108 ALA H H 6.567 0.002 1 355 108 108 ALA CA C 52.789 0.01 1 356 108 108 ALA CB C 18.634 0.01 1 357 108 108 ALA N N 122.354 0.01 1 358 109 109 LYS H H 8.319 0.002 1 359 109 109 LYS CA C 54.305 0.01 1 360 109 109 LYS CB C 35.399 0.01 1 361 109 109 LYS N N 117.849 0.01 1 362 110 110 ASP H H 8.405 0.002 1 363 110 110 ASP CA C 52.406 0.01 1 364 110 110 ASP CB C 40.346 0.01 1 365 110 110 ASP N N 124.121 0.01 1 366 111 111 LYS H H 7.623 0.002 1 367 111 111 LYS CA C 58.496 0.01 1 368 111 111 LYS CB C 30.445 0.01 1 369 111 111 LYS N N 114.877 0.01 1 370 112 112 ASP H H 8.342 0.002 1 371 112 112 ASP CA C 54.171 0.01 1 372 112 112 ASP CB C 42.000 0.01 1 373 112 112 ASP N N 120.596 0.01 1 374 113 113 GLY H H 7.883 0.002 1 375 113 113 GLY CA C 45.042 0.01 1 376 113 113 GLY N N 107.042 0.01 1 377 114 114 TYR H H 9.047 0.002 1 378 114 114 TYR CA C 57.362 0.01 1 379 114 114 TYR CB C 36.160 0.01 1 380 114 114 TYR N N 119.697 0.01 1 381 115 115 THR H H 9.889 0.002 1 382 115 115 THR CA C 59.382 0.01 1 383 115 115 THR CB C 69.028 0.01 1 384 115 115 THR N N 119.217 0.01 1 385 117 117 LEU H H 8.342 0.002 1 386 117 117 LEU CA C 57.795 0.01 1 387 117 117 LEU CB C 40.473 0.01 1 388 117 117 LEU N N 116.111 0.01 1 389 118 118 HIS H H 7.729 0.002 1 390 118 118 HIS CA C 62.551 0.01 1 391 118 118 HIS CB C 31.198 0.01 1 392 118 118 HIS N N 115.290 0.01 1 393 119 119 LEU H H 7.495 0.002 1 394 119 119 LEU CA C 57.137 0.01 1 395 119 119 LEU CB C 40.205 0.01 1 396 119 119 LEU N N 114.422 0.01 1 397 120 120 ALA H H 8.381 0.002 1 398 120 120 ALA CA C 54.696 0.01 1 399 120 120 ALA CB C 18.379 0.01 1 400 120 120 ALA N N 119.447 0.01 1 401 121 121 ALA H H 8.232 0.002 1 402 121 121 ALA CA C 54.072 0.01 1 403 121 121 ALA CB C 17.381 0.01 1 404 121 121 ALA N N 118.251 0.01 1 405 122 122 ARG H H 8.122 0.002 1 406 122 122 ARG CA C 58.881 0.01 1 407 122 122 ARG CB C 29.427 0.01 1 408 122 122 ARG N N 118.630 0.01 1 409 123 123 GLU H H 7.164 0.002 1 410 123 123 GLU CA C 54.493 0.01 1 411 123 123 GLU CB C 28.363 0.01 1 412 123 123 GLU N N 112.098 0.01 1 413 124 124 GLY H H 7.318 0.002 1 414 124 124 GLY CA C 45.327 0.01 1 415 124 124 GLY N N 105.417 0.01 1 416 125 125 HIS H H 7.729 0.002 1 417 125 125 HIS CA C 53.043 0.01 1 418 125 125 HIS CB C 28.914 0.01 1 419 125 125 HIS N N 119.014 0.01 1 420 126 126 LEU H H 8.098 0.002 1 421 126 126 LEU CA C 59.073 0.01 1 422 126 126 LEU CB C 40.728 0.01 1 423 126 126 LEU N N 127.307 0.01 1 424 127 127 GLU H H 9.167 0.002 1 425 127 127 GLU CA C 59.507 0.01 1 426 127 127 GLU CB C 27.509 0.01 1 427 127 127 GLU N N 116.377 0.01 1 428 128 128 ILE H H 7.242 0.002 1 429 128 128 ILE CA C 63.456 0.01 1 430 128 128 ILE CB C 35.911 0.01 1 431 128 128 ILE N N 117.402 0.01 1 432 129 129 VAL H H 8.000 0.002 1 433 129 129 VAL CA C 67.453 0.01 1 434 129 129 VAL CB C 29.665 0.01 1 435 129 129 VAL N N 120.185 0.01 1 436 130 130 GLU H H 7.986 0.002 1 437 130 130 GLU CA C 60.089 0.01 1 438 130 130 GLU CB C 28.910 0.01 1 439 130 130 GLU N N 115.674 0.01 1 440 131 131 VAL H H 7.458 0.002 1 441 131 131 VAL CA C 65.608 0.01 1 442 131 131 VAL CB C 30.601 0.01 1 443 131 131 VAL N N 117.523 0.01 1 444 132 132 LEU H H 8.398 0.002 1 445 132 132 LEU CA C 57.357 0.01 1 446 132 132 LEU CB C 39.584 0.01 1 447 132 132 LEU N N 120.444 0.01 1 448 133 133 LEU H H 8.554 0.002 1 449 133 133 LEU CA C 58.008 0.01 1 450 133 133 LEU CB C 40.212 0.01 1 451 133 133 LEU N N 119.342 0.01 1 452 134 134 LYS H H 7.839 0.002 1 453 134 134 LYS CA C 58.558 0.01 1 454 134 134 LYS CB C 31.194 0.01 1 455 134 134 LYS N N 120.377 0.01 1 456 135 135 ALA H H 7.439 0.002 1 457 135 135 ALA CA C 51.300 0.01 1 458 135 135 ALA CB C 19.141 0.01 1 459 135 135 ALA N N 119.246 0.01 1 460 136 136 GLY H H 7.556 0.002 1 461 136 136 GLY CA C 44.538 0.01 1 462 136 136 GLY N N 103.381 0.01 1 463 137 137 ALA H H 8.046 0.002 1 464 137 137 ALA CA C 52.353 0.01 1 465 137 137 ALA CB C 18.889 0.01 1 466 137 137 ALA N N 122.548 0.01 1 467 138 138 ASP H H 8.852 0.002 1 468 138 138 ASP CA C 52.469 0.01 1 469 138 138 ASP CB C 39.561 0.01 1 470 138 138 ASP N N 120.360 0.01 1 471 139 139 VAL H H 8.307 0.002 1 472 139 139 VAL CA C 63.334 0.01 1 473 139 139 VAL CB C 30.688 0.01 1 474 139 139 VAL N N 124.640 0.01 1 475 140 140 ASN H H 8.365 0.002 1 476 140 140 ASN CA C 52.646 0.01 1 477 140 140 ASN CB C 38.529 0.01 1 478 140 140 ASN N N 117.429 0.01 1 479 141 141 ALA H H 6.936 0.002 1 480 141 141 ALA CA C 53.033 0.01 1 481 141 141 ALA CB C 17.498 0.01 1 482 141 141 ALA N N 122.748 0.01 1 483 142 142 GLN H H 8.758 0.002 1 484 142 142 GLN CA C 53.678 0.01 1 485 142 142 GLN CB C 31.139 0.01 1 486 142 142 GLN N N 121.591 0.01 1 487 143 143 ASP H H 8.616 0.002 1 488 143 143 ASP CA C 52.531 0.01 1 489 143 143 ASP CB C 40.580 0.01 1 490 143 143 ASP N N 123.333 0.01 1 491 144 144 LYS H H 7.600 0.002 1 492 144 144 LYS CA C 57.735 0.01 1 493 144 144 LYS CB C 30.358 0.01 1 494 144 144 LYS N N 115.115 0.01 1 495 145 145 PHE H H 8.451 0.002 1 496 145 145 PHE CA C 56.711 0.01 1 497 145 145 PHE CB C 37.992 0.01 1 498 145 145 PHE N N 119.687 0.01 1 499 146 146 GLY H H 8.145 0.002 1 500 146 146 GLY CA C 44.912 0.01 1 501 146 146 GLY N N 108.612 0.01 1 502 147 147 LYS H H 9.017 0.002 1 503 147 147 LYS CA C 55.337 0.01 1 504 147 147 LYS CB C 32.473 0.01 1 505 147 147 LYS N N 121.238 0.01 1 506 148 148 THR H H 9.480 0.002 1 507 148 148 THR CA C 59.790 0.01 1 508 148 148 THR CB C 71.759 0.01 1 509 148 148 THR N N 114.764 0.01 1 510 149 149 ALA H H 9.433 0.002 1 511 149 149 ALA CA C 54.819 0.01 1 512 149 149 ALA CB C 16.725 0.01 1 513 149 149 ALA N N 122.833 0.01 1 514 150 150 PHE H H 8.557 0.002 1 515 150 150 PHE CA C 55.400 0.01 1 516 150 150 PHE CB C 37.866 0.01 1 517 150 150 PHE N N 118.191 0.01 1 518 151 151 ASP H H 7.580 0.002 1 519 151 151 ASP CA C 56.972 0.01 1 520 151 151 ASP CB C 40.475 0.01 1 521 151 151 ASP N N 120.375 0.01 1 522 152 152 ILE H H 7.910 0.002 1 523 152 152 ILE CA C 63.370 0.01 1 524 152 152 ILE CB C 36.914 0.01 1 525 152 152 ILE N N 118.134 0.01 1 526 153 153 SER H H 7.603 0.002 1 527 153 153 SER CA C 61.552 0.01 1 528 153 153 SER CB C 68.377 0.01 1 529 153 153 SER N N 122.852 0.01 1 530 154 154 ILE H H 8.052 0.002 1 531 154 154 ILE CA C 54.459 0.01 1 532 154 154 ILE CB C 36.913 0.01 1 533 154 154 ILE N N 117.724 0.01 1 534 155 155 ASP H H 8.386 0.002 1 535 155 155 ASP CA C 56.213 0.01 1 536 155 155 ASP CB C 39.579 0.01 1 537 155 155 ASP N N 122.843 0.01 1 538 156 156 ASN H H 7.660 0.002 1 539 156 156 ASN N N 114.912 0.01 1 540 157 157 GLY H H 7.887 0.002 1 541 157 157 GLY CA C 45.803 0.01 1 542 157 157 GLY N N 108.464 0.01 1 543 158 158 ASN H H 8.271 0.002 1 544 158 158 ASN CA C 51.517 0.01 1 545 158 158 ASN CB C 37.336 0.01 1 546 158 158 ASN N N 118.604 0.01 1 547 159 159 GLU H H 8.247 0.002 1 548 159 159 GLU CA C 58.565 0.01 1 549 159 159 GLU CB C 28.688 0.01 1 550 159 159 GLU N N 122.617 0.01 1 551 160 160 ASP H H 8.357 0.002 1 552 160 160 ASP CA C 54.051 0.01 1 553 160 160 ASP CB C 40.344 0.01 1 554 160 160 ASP N N 118.751 0.01 1 555 161 161 LEU H H 7.533 0.002 1 556 161 161 LEU CA C 55.960 0.01 1 557 161 161 LEU CB C 40.836 0.01 1 558 161 161 LEU N N 120.009 0.01 1 559 162 162 ALA H H 7.674 0.002 1 560 162 162 ALA CA C 54.564 0.01 1 561 162 162 ALA CB C 17.503 0.01 1 562 162 162 ALA N N 120.480 0.01 1 563 163 163 GLU H H 7.478 0.002 1 564 163 163 GLU CA C 58.004 0.01 1 565 163 163 GLU CB C 29.162 0.01 1 566 163 163 GLU N N 113.651 0.01 1 567 164 164 ILE H H 7.305 0.002 1 568 164 164 ILE CA C 61.543 0.01 1 569 164 164 ILE CB C 37.357 0.01 1 570 164 164 ILE N N 113.519 0.01 1 571 165 165 LEU H H 7.501 0.002 1 572 165 165 LEU CA C 54.056 0.01 1 573 165 165 LEU CB C 41.735 0.01 1 574 165 165 LEU N N 121.006 0.01 1 575 166 166 GLN H H 7.203 0.002 1 576 166 166 GLN CA C 56.974 0.01 1 577 166 166 GLN CB C 29.673 0.01 1 578 166 166 GLN N N 122.878 0.01 1 stop_ save_