data_16718 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shifts of NI2C DARPin ; _BMRB_accession_number 16718 _BMRB_flat_file_name bmr16718.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" 118 "13C chemical shifts" 274 "15N chemical shifts" 118 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' 16717 'NI3C 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 'NI2C monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NI2C monomer' $NI2C stop_ _System_molecular_weight 14370.7 _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_NI2C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NI2C _Molecular_mass 14370.7 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; MRGSHHHHHHGSDLGKKLLE AARAGQDDEVRILMANGADV NAKDKDGYTPLHLAAREGHL EIVEVLLKAGADVNAKDKDG YTPLHLAAREGHLEIVEVLL KAGADVNAQDKFGKTAFDIS IDNGNEDLAEILQ ; 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 GLN 110 ASP 111 LYS 112 PHE 113 GLY 114 LYS 115 THR 116 ALA 117 PHE 118 ASP 119 ILE 120 SER 121 ILE 122 ASP 123 ASN 124 GLY 125 ASN 126 GLU 127 ASP 128 LEU 129 ALA 130 GLU 131 ILE 132 LEU 133 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $NI2C . . . . . . 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 $NI2C 'recombinant technology' . Escherichia coli M15 pSW_NI2C pQE30-based stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '700 uM solution of NI2C in 50 mM phosphate buffer, 150 mM NaCl, pH 7.4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NI2C 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 NI2C in 50 mM phosphate buffer, 150 mM NaCl, pH 7.4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NI2C 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 'NI2C 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 8.228 0.002 1 2 14 14 LEU CA C 57.165 0.01 1 3 14 14 LEU CB C 40.449 0.01 1 4 14 14 LEU CG C 25.871 0.01 1 5 14 14 LEU N N 120.797 0.02 1 6 15 15 GLY H H 8.134 0.002 1 7 15 15 GLY CA C 46.992 0.01 1 8 15 15 GLY N N 107.435 0.02 1 9 16 16 LYS H H 7.616 0.002 1 10 16 16 LYS CA C 59.011 0.01 1 11 16 16 LYS CB C 31.235 0.01 1 12 16 16 LYS CG C 24.064 0.01 1 13 16 16 LYS N N 120.589 0.02 1 14 17 17 LYS H H 7.562 0.002 1 15 17 17 LYS CA C 58.482 0.01 1 16 17 17 LYS CB C 31.254 0.01 1 17 17 17 LYS CG C 24.427 0.01 1 18 17 17 LYS N N 117.490 0.02 1 19 18 18 LEU H H 8.298 0.002 1 20 18 18 LEU CA C 57.580 0.01 1 21 18 18 LEU CB C 40.058 0.01 1 22 18 18 LEU CG C 26.512 0.01 1 23 18 18 LEU N N 123.302 0.02 1 24 19 19 LEU H H 8.053 0.002 1 25 19 19 LEU CA C 59.000 0.01 1 26 19 19 LEU CB C 41.091 0.01 1 27 19 19 LEU CG C 26.970 0.01 1 28 19 19 LEU N N 120.242 0.02 1 29 20 20 GLU H H 7.336 0.002 1 30 20 20 GLU CA C 58.233 0.01 1 31 20 20 GLU CB C 28.252 0.01 1 32 20 20 GLU CG C 34.887 0.01 1 33 20 20 GLU N N 115.909 0.02 1 34 21 21 ALA H H 8.213 0.002 1 35 21 21 ALA CA C 54.396 0.01 1 36 21 21 ALA CB C 17.776 0.01 1 37 21 21 ALA N N 122.197 0.02 1 38 22 22 ALA H H 8.481 0.002 1 39 22 22 ALA CA C 54.438 0.01 1 40 22 22 ALA CB C 17.531 0.01 1 41 22 22 ALA N N 119.421 0.02 1 42 23 23 ARG H H 7.650 0.002 1 43 23 23 ARG CA C 58.479 0.01 1 44 23 23 ARG CB C 29.225 0.01 1 45 23 23 ARG CG C 25.492 0.01 1 46 23 23 ARG N N 115.518 0.02 1 47 24 24 ALA H H 7.911 0.002 1 48 24 24 ALA CA C 51.999 0.01 1 49 24 24 ALA CB C 18.387 0.01 1 50 24 24 ALA N N 116.777 0.02 1 51 25 25 GLY H H 7.247 0.002 1 52 25 25 GLY CA C 43.647 0.01 1 53 25 25 GLY N N 107.557 0.02 1 54 26 26 GLN H H 7.789 0.002 1 55 26 26 GLN CA C 53.286 0.01 1 56 26 26 GLN CB C 26.561 0.01 1 57 26 26 GLN CG C 32.397 0.01 1 58 26 26 GLN N N 119.989 0.02 1 59 27 27 ASP H H 8.281 0.002 1 60 27 27 ASP CA C 57.558 0.01 1 61 27 27 ASP CB C 39.697 0.01 1 62 27 27 ASP N N 123.454 0.02 1 63 28 28 ASP H H 8.423 0.002 1 64 28 28 ASP CA C 56.740 0.01 1 65 28 28 ASP CB C 38.917 0.01 1 66 28 28 ASP N N 117.833 0.02 1 67 29 29 GLU H H 7.434 0.002 1 68 29 29 GLU CA C 58.233 0.01 1 69 29 29 GLU CB C 28.511 0.01 1 70 29 29 GLU CG C 34.490 0.01 1 71 29 29 GLU N N 120.442 0.02 1 72 30 30 VAL H H 7.969 0.002 1 73 30 30 VAL CA C 66.806 0.01 1 74 30 30 VAL CB C 30.239 0.01 1 75 30 30 VAL N N 117.630 0.02 1 76 31 31 ARG H H 7.458 0.002 1 77 31 31 ARG CA C 59.958 0.01 1 78 31 31 ARG CB C 29.026 0.01 1 79 31 31 ARG CG C 27.649 0.01 1 80 31 31 ARG N N 116.441 0.02 1 81 32 32 ILE H H 7.903 0.002 1 82 32 32 ILE CA C 64.008 0.01 1 83 32 32 ILE CB C 37.386 0.01 1 84 32 32 ILE CG1 C 25.611 0.01 1 85 32 32 ILE N N 121.590 0.02 1 86 33 33 LEU H H 8.546 0.002 1 87 33 33 LEU CA C 57.830 0.01 1 88 33 33 LEU CB C 40.568 0.01 1 89 33 33 LEU CG C 26.308 0.01 1 90 33 33 LEU N N 121.471 0.02 1 91 34 34 MET H H 8.249 0.002 1 92 34 34 MET CA C 58.689 0.01 1 93 34 34 MET CB C 31.410 0.01 1 94 34 34 MET CG C 30.398 0.01 1 95 34 34 MET N N 117.300 0.02 1 96 35 35 ALA H H 7.895 0.002 1 97 35 35 ALA CA C 54.185 0.01 1 98 35 35 ALA CB C 16.736 0.01 1 99 35 35 ALA N N 123.492 0.02 1 100 36 36 ASN H H 7.586 0.002 1 101 36 36 ASN CA C 52.830 0.01 1 102 36 36 ASN CB C 38.788 0.01 1 103 36 36 ASN N N 115.091 0.02 1 104 37 37 GLY H H 7.554 0.002 1 105 37 37 GLY CA C 45.104 0.01 1 106 37 37 GLY N N 104.829 0.02 1 107 38 38 ALA H H 7.929 0.002 1 108 38 38 ALA CA C 52.325 0.01 1 109 38 38 ALA CB C 19.871 0.01 1 110 38 38 ALA N N 122.273 0.02 1 111 39 39 ASP H H 8.028 0.002 1 112 39 39 ASP CA C 53.118 0.01 1 113 39 39 ASP CB C 40.429 0.01 1 114 39 39 ASP N N 120.917 0.02 1 115 40 40 VAL H H 8.008 0.002 1 116 40 40 VAL CA C 63.003 0.01 1 117 40 40 VAL CB C 30.653 0.01 1 118 40 40 VAL N N 122.998 0.02 1 119 41 41 ASN H H 8.216 0.002 1 120 41 41 ASN CA C 52.240 0.01 1 121 41 41 ASN CB C 38.717 0.01 1 122 41 41 ASN N N 116.179 0.02 1 123 42 42 ALA H H 7.062 0.002 1 124 42 42 ALA CA C 52.870 0.01 1 125 42 42 ALA CB C 18.133 0.01 1 126 42 42 ALA N N 123.061 0.02 1 127 43 43 LYS H H 7.552 0.002 1 128 43 43 LYS CA C 53.330 0.01 1 129 43 43 LYS CB C 35.951 0.01 1 130 43 43 LYS CG C 23.484 0.01 1 131 43 43 LYS N N 113.591 0.02 1 132 44 44 ASP H H 8.545 0.002 1 133 44 44 ASP CA C 51.201 0.01 1 134 44 44 ASP CB C 41.111 0.01 1 135 44 44 ASP N N 123.077 0.02 1 136 45 45 LYS H H 8.157 0.002 1 137 45 45 LYS CA C 58.168 0.01 1 138 45 45 LYS CB C 30.453 0.01 1 139 45 45 LYS CG C 22.629 0.01 1 140 45 45 LYS N N 116.551 0.02 1 141 46 46 ASP H H 8.117 0.002 1 142 46 46 ASP CA C 54.381 0.01 1 143 46 46 ASP CB C 42.005 0.01 1 144 46 46 ASP N N 120.117 0.02 1 145 47 47 GLY H H 8.027 0.002 1 146 47 47 GLY CA C 44.856 0.01 1 147 47 47 GLY N N 107.274 0.02 1 148 48 48 TYR H H 8.203 0.002 1 149 48 48 TYR CA C 58.077 0.01 1 150 48 48 TYR CB C 36.380 0.01 1 151 48 48 TYR N N 119.650 0.02 1 152 49 49 THR H H 8.363 0.002 1 153 49 49 THR CA C 58.901 0.01 1 154 49 49 THR CB C 69.830 0.01 1 155 49 49 THR CG2 C 21.149 0.01 1 156 49 49 THR N N 112.591 0.02 1 157 51 51 LEU H H 8.301 0.002 1 158 51 51 LEU CA C 57.912 0.01 1 159 51 51 LEU CB C 40.522 0.01 1 160 51 51 LEU CG C 25.351 0.01 1 161 51 51 LEU N N 116.255 0.02 1 162 52 52 HIS H H 7.692 0.002 1 163 52 52 HIS CA C 62.454 0.01 1 164 52 52 HIS CB C 31.303 0.01 1 165 52 52 HIS N N 115.584 0.02 1 166 53 53 LEU H H 7.442 0.002 1 167 53 53 LEU CA C 57.188 0.01 1 168 53 53 LEU CB C 40.256 0.01 1 169 53 53 LEU CG C 25.688 0.01 1 170 53 53 LEU N N 114.584 0.02 1 171 54 54 ALA H H 8.353 0.002 1 172 54 54 ALA CA C 54.448 0.01 1 173 54 54 ALA CB C 18.055 0.01 1 174 54 54 ALA N N 119.767 0.02 1 175 55 55 ALA H H 8.203 0.002 1 176 55 55 ALA CA C 54.170 0.01 1 177 55 55 ALA CB C 17.362 0.01 1 178 55 55 ALA N N 118.525 0.02 1 179 56 56 ARG H H 8.112 0.002 1 180 56 56 ARG CA C 58.954 0.01 1 181 56 56 ARG CB C 29.444 0.01 1 182 56 56 ARG CG C 25.398 0.01 1 183 56 56 ARG N N 118.890 0.02 1 184 57 57 GLU H H 7.143 0.002 1 185 57 57 GLU CA C 54.606 0.01 1 186 57 57 GLU CB C 28.439 0.01 1 187 57 57 GLU CG C 34.598 0.01 1 188 57 57 GLU N N 112.422 0.02 1 189 58 58 GLY H H 7.304 0.002 1 190 58 58 GLY CA C 45.378 0.01 1 191 58 58 GLY N N 105.770 0.02 1 192 59 59 HIS H H 7.700 0.002 1 193 59 59 HIS CA C 53.120 0.01 1 194 59 59 HIS CB C 28.904 0.01 1 195 59 59 HIS N N 119.427 0.02 1 196 60 60 LEU H H 8.077 0.002 1 197 60 60 LEU CA C 59.148 0.01 1 198 60 60 LEU CB C 40.854 0.01 1 199 60 60 LEU CG C 26.289 0.01 1 200 60 60 LEU N N 127.718 0.02 1 201 61 61 GLU H H 9.145 0.002 1 202 61 61 GLU CA C 59.557 0.01 1 203 61 61 GLU CB C 27.605 0.01 1 204 61 61 GLU CG C 36.240 0.01 1 205 61 61 GLU N N 116.740 0.02 1 206 62 62 ILE H H 7.219 0.002 1 207 62 62 ILE CA C 64.106 0.01 1 208 62 62 ILE CB C 36.291 0.01 1 209 62 62 ILE CG1 C 25.155 0.01 1 210 62 62 ILE CG2 C 21.085 0.01 1 211 62 62 ILE N N 117.466 0.02 1 212 63 63 VAL H H 7.943 0.002 1 213 63 63 VAL CA C 67.383 0.01 1 214 63 63 VAL CB C 29.722 0.01 1 215 63 63 VAL N N 120.303 0.02 1 216 64 64 GLU H H 8.087 0.002 1 217 64 64 GLU CA C 60.470 0.01 1 218 64 64 GLU CB C 29.046 0.01 1 219 64 64 GLU CG C 36.669 0.01 1 220 64 64 GLU N N 115.674 0.02 1 221 65 65 VAL H H 7.830 0.002 1 222 65 65 VAL CA C 65.533 0.01 1 223 65 65 VAL CB C 30.929 0.01 1 224 65 65 VAL N N 118.922 0.02 1 225 66 66 LEU H H 8.356 0.002 1 226 66 66 LEU CA C 57.356 0.01 1 227 66 66 LEU CB C 40.055 0.01 1 228 66 66 LEU CG C 25.575 0.01 1 229 66 66 LEU N N 120.601 0.02 1 230 67 67 LEU H H 8.369 0.002 1 231 67 67 LEU CA C 57.706 0.01 1 232 67 67 LEU CB C 40.313 0.01 1 233 67 67 LEU N N 119.077 0.02 1 234 68 68 LYS H H 7.880 0.002 1 235 68 68 LYS CA C 58.383 0.01 1 236 68 68 LYS CB C 31.121 0.01 1 237 68 68 LYS CG C 24.355 0.01 1 238 68 68 LYS N N 120.552 0.02 1 239 69 69 ALA H H 7.344 0.002 1 240 69 69 ALA CA C 51.337 0.01 1 241 69 69 ALA CB C 19.289 0.01 1 242 69 69 ALA N N 119.352 0.02 1 243 70 70 GLY H H 7.539 0.002 1 244 70 70 GLY CA C 44.743 0.01 1 245 70 70 GLY N N 103.899 0.02 1 246 71 71 ALA H H 7.865 0.002 1 247 71 71 ALA CA C 52.284 0.01 1 248 71 71 ALA CB C 19.522 0.01 1 249 71 71 ALA N N 122.864 0.02 1 250 72 72 ASP H H 8.601 0.002 1 251 72 72 ASP CA C 53.296 0.01 1 252 72 72 ASP CB C 39.480 0.01 1 253 72 72 ASP N N 120.202 0.02 1 254 73 73 VAL H H 8.188 0.002 1 255 73 73 VAL CA C 62.797 0.01 1 256 73 73 VAL CB C 31.161 0.01 1 257 73 73 VAL N N 127.712 0.02 1 258 74 74 ASN H H 7.945 0.002 1 259 74 74 ASN CA C 51.937 0.01 1 260 74 74 ASN CB C 39.150 0.01 1 261 74 74 ASN N N 115.302 0.02 1 262 75 75 ALA H H 6.538 0.002 1 263 75 75 ALA CA C 52.704 0.01 1 264 75 75 ALA CB C 18.748 0.01 1 265 75 75 ALA N N 122.643 0.02 1 266 76 76 LYS H H 8.305 0.002 1 267 76 76 LYS CA C 54.384 0.01 1 268 76 76 LYS CB C 35.336 0.01 1 269 76 76 LYS CG C 24.283 0.01 1 270 76 76 LYS N N 118.049 0.02 1 271 77 77 ASP H H 8.382 0.002 1 272 77 77 ASP CA C 52.469 0.01 1 273 77 77 ASP CB C 40.291 0.01 1 274 77 77 ASP N N 124.860 0.02 1 275 78 78 LYS H H 7.554 0.002 1 276 78 78 LYS CA C 58.377 0.01 1 277 78 78 LYS CB C 30.488 0.01 1 278 78 78 LYS CG C 22.683 0.01 1 279 78 78 LYS N N 115.153 0.02 1 280 79 79 ASP H H 8.398 0.002 1 281 79 79 ASP CA C 54.281 0.01 1 282 79 79 ASP CB C 42.033 0.01 1 283 79 79 ASP N N 121.192 0.02 1 284 80 80 GLY H H 7.914 0.002 1 285 80 80 GLY CA C 45.066 0.01 1 286 80 80 GLY N N 107.521 0.02 1 287 81 81 TYR H H 8.926 0.002 1 288 81 81 TYR CA C 56.978 0.01 1 289 81 81 TYR CB C 36.223 0.01 1 290 81 81 TYR N N 119.904 0.02 1 291 82 82 THR H H 9.905 0.002 1 292 82 82 THR CA C 59.412 0.01 1 293 82 82 THR CB C 69.011 0.01 1 294 82 82 THR CG2 C 21.088 0.01 1 295 82 82 THR N N 119.237 0.02 1 296 84 84 LEU H H 8.707 0.002 1 297 84 84 LEU CA C 57.391 0.01 1 298 84 84 LEU CB C 40.564 0.01 1 299 84 84 LEU CG C 25.668 0.01 1 300 84 84 LEU N N 115.969 0.02 1 301 85 85 HIS H H 7.816 0.002 1 302 85 85 HIS CA C 63.654 0.01 1 303 85 85 HIS CB C 31.140 0.01 1 304 85 85 HIS N N 115.801 0.02 1 305 86 86 LEU H H 7.523 0.002 1 306 86 86 LEU CA C 57.138 0.01 1 307 86 86 LEU CB C 40.100 0.01 1 308 86 86 LEU CG C 25.621 0.01 1 309 86 86 LEU N N 114.962 0.02 1 310 87 87 ALA H H 8.569 0.002 1 311 87 87 ALA CA C 54.513 0.01 1 312 87 87 ALA CB C 18.142 0.01 1 313 87 87 ALA N N 119.586 0.02 1 314 88 88 ALA H H 8.055 0.002 1 315 88 88 ALA CA C 54.518 0.01 1 316 88 88 ALA CB C 17.777 0.01 1 317 88 88 ALA N N 117.914 0.02 1 318 89 89 ARG H H 8.054 0.002 1 319 89 89 ARG CA C 58.505 0.01 1 320 89 89 ARG CB C 30.201 0.01 1 321 89 89 ARG CG C 25.358 0.01 1 322 89 89 ARG N N 115.238 0.02 1 323 90 90 GLU H H 7.664 0.002 1 324 90 90 GLU CA C 55.102 0.01 1 325 90 90 GLU CB C 28.720 0.01 1 326 90 90 GLU CG C 35.294 0.01 1 327 90 90 GLU N N 111.987 0.02 1 328 91 91 GLY H H 6.936 0.002 1 329 91 91 GLY CA C 43.690 0.01 1 330 91 91 GLY N N 105.083 0.02 1 331 92 92 HIS H H 7.778 0.002 1 332 92 92 HIS CA C 52.983 0.01 1 333 92 92 HIS CB C 28.848 0.01 1 334 92 92 HIS N N 120.917 0.02 1 335 93 93 LEU H H 7.870 0.002 1 336 93 93 LEU CA C 58.845 0.01 1 337 93 93 LEU CB C 40.792 0.01 1 338 93 93 LEU CG C 26.075 0.01 1 339 93 93 LEU N N 128.010 0.02 1 340 94 94 GLU H H 8.897 0.002 1 341 94 94 GLU CA C 59.622 0.01 1 342 94 94 GLU CB C 27.314 0.01 1 343 94 94 GLU CG C 35.924 0.01 1 344 94 94 GLU N N 116.672 0.02 1 345 95 95 ILE H H 7.210 0.002 1 346 95 95 ILE CA C 63.609 0.01 1 347 95 95 ILE CB C 36.218 0.01 1 348 95 95 ILE N N 117.652 0.02 1 349 96 96 VAL H H 7.999 0.002 1 350 96 96 VAL CA C 67.491 0.01 1 351 96 96 VAL CB C 29.697 0.01 1 352 96 96 VAL N N 120.489 0.02 1 353 97 97 GLU H H 8.016 0.002 1 354 97 97 GLU CA C 60.175 0.01 1 355 97 97 GLU CB C 28.960 0.01 1 356 97 97 GLU CG C 36.069 0.01 1 357 97 97 GLU N N 116.020 0.02 1 358 98 98 VAL H H 7.453 0.002 1 359 98 98 VAL CA C 65.557 0.01 1 360 98 98 VAL CB C 30.651 0.01 1 361 98 98 VAL N N 117.550 0.02 1 362 99 99 LEU H H 8.368 0.002 1 363 99 99 LEU CA C 57.441 0.01 1 364 99 99 LEU CB C 39.786 0.01 1 365 99 99 LEU CG C 25.587 0.01 1 366 99 99 LEU N N 121.028 0.02 1 367 100 100 LEU H H 8.524 0.002 1 368 100 100 LEU CA C 57.990 0.01 1 369 100 100 LEU CB C 40.185 0.01 1 370 100 100 LEU N N 119.526 0.02 1 371 101 101 LYS H H 7.805 0.002 1 372 101 101 LYS CA C 58.499 0.01 1 373 101 101 LYS CB C 31.207 0.01 1 374 101 101 LYS CG C 24.402 0.01 1 375 101 101 LYS N N 120.624 0.02 1 376 102 102 ALA H H 7.425 0.002 1 377 102 102 ALA CA C 51.318 0.01 1 378 102 102 ALA CB C 19.329 0.01 1 379 102 102 ALA N N 119.653 0.02 1 380 103 103 GLY H H 7.546 0.002 1 381 103 103 GLY CA C 44.738 0.01 1 382 103 103 GLY N N 103.710 0.02 1 383 104 104 ALA H H 7.995 0.002 1 384 104 104 ALA CA C 52.486 0.01 1 385 104 104 ALA CB C 18.994 0.01 1 386 104 104 ALA N N 122.814 0.02 1 387 105 105 ASP H H 8.814 0.002 1 388 105 105 ASP CA C 52.627 0.01 1 389 105 105 ASP CB C 39.622 0.01 1 390 105 105 ASP N N 120.703 0.02 1 391 106 106 VAL H H 8.297 0.002 1 392 106 106 VAL CA C 63.439 0.01 1 393 106 106 VAL CB C 30.722 0.01 1 394 106 106 VAL N N 124.925 0.02 1 395 107 107 ASN H H 8.385 0.002 1 396 107 107 ASN CA C 52.696 0.01 1 397 107 107 ASN CB C 38.581 0.01 1 398 107 107 ASN N N 117.807 0.02 1 399 108 108 ALA H H 6.929 0.002 1 400 108 108 ALA CA C 52.930 0.01 1 401 108 108 ALA CB C 17.686 0.01 1 402 108 108 ALA N N 123.141 0.02 1 403 109 109 GLN H H 8.749 0.002 1 404 109 109 GLN CA C 53.764 0.01 1 405 109 109 GLN CB C 31.158 0.01 1 406 109 109 GLN CG C 33.358 0.01 1 407 109 109 GLN N N 121.959 0.02 1 408 110 110 ASP H H 8.635 0.002 1 409 110 110 ASP CA C 52.666 0.01 1 410 110 110 ASP CB C 40.747 0.01 1 411 110 110 ASP N N 123.891 0.02 1 412 111 111 LYS H H 7.523 0.002 1 413 111 111 LYS CA C 57.896 0.01 1 414 111 111 LYS CB C 30.408 0.01 1 415 111 111 LYS CG C 22.446 0.01 1 416 111 111 LYS N N 115.400 0.02 1 417 112 112 PHE H H 8.480 0.002 1 418 112 112 PHE CA C 56.698 0.01 1 419 112 112 PHE CB C 38.054 0.01 1 420 112 112 PHE N N 119.978 0.02 1 421 113 113 GLY H H 8.099 0.002 1 422 113 113 GLY CA C 45.006 0.01 1 423 113 113 GLY N N 108.934 0.02 1 424 114 114 LYS H H 9.050 0.002 1 425 114 114 LYS CA C 55.446 0.01 1 426 114 114 LYS CB C 32.530 0.01 1 427 114 114 LYS CG C 24.314 0.01 1 428 114 114 LYS N N 121.705 0.02 1 429 115 115 THR H H 9.486 0.002 1 430 115 115 THR CA C 59.840 0.01 1 431 115 115 THR CB C 71.810 0.01 1 432 115 115 THR CG2 C 21.236 0.01 1 433 115 115 THR N N 115.016 0.02 1 434 116 116 ALA H H 9.437 0.002 1 435 116 116 ALA CA C 54.989 0.01 1 436 116 116 ALA CB C 16.675 0.01 1 437 116 116 ALA N N 123.265 0.02 1 438 117 117 PHE H H 8.573 0.002 1 439 117 117 PHE CA C 54.971 0.01 1 440 117 117 PHE CB C 37.870 0.01 1 441 117 117 PHE N N 118.701 0.02 1 442 118 118 ASP H H 7.570 0.002 1 443 118 118 ASP CA C 56.937 0.01 1 444 118 118 ASP CB C 40.521 0.01 1 445 118 118 ASP N N 120.676 0.02 1 446 119 119 ILE H H 7.906 0.002 1 447 119 119 ILE CA C 63.467 0.01 1 448 119 119 ILE CB C 36.924 0.01 1 449 119 119 ILE N N 118.442 0.02 1 450 120 120 SER H H 8.024 0.002 1 451 120 120 SER CA C 54.511 0.01 1 452 120 120 SER CB C 62.184 0.01 1 453 120 120 SER N N 118.022 0.02 1 454 121 121 ILE H H 7.586 0.002 1 455 121 121 ILE CA C 61.589 0.01 1 456 121 121 ILE CB C 35.204 0.01 1 457 121 121 ILE CG1 C 25.952 0.01 1 458 121 121 ILE N N 123.239 0.02 1 459 122 122 ASP H H 8.374 0.002 1 460 122 122 ASP CA C 56.333 0.01 1 461 122 122 ASP CB C 39.606 0.01 1 462 122 122 ASP N N 123.208 0.02 1 463 123 123 ASN H H 7.640 0.002 1 464 123 123 ASN CA C 52.762 0.01 1 465 123 123 ASN CB C 38.677 0.01 1 466 123 123 ASN N N 115.213 0.02 1 467 124 124 GLY H H 7.850 0.002 1 468 124 124 GLY CA C 45.829 0.01 1 469 124 124 GLY N N 108.794 0.02 1 470 125 125 ASN H H 8.251 0.002 1 471 125 125 ASN CA C 51.409 0.01 1 472 125 125 ASN CB C 37.279 0.01 1 473 125 125 ASN N N 118.956 0.02 1 474 126 126 GLU H H 8.234 0.002 1 475 126 126 GLU CA C 58.616 0.01 1 476 126 126 GLU CB C 28.738 0.01 1 477 126 126 GLU CG C 35.640 0.01 1 478 126 126 GLU N N 123.083 0.02 1 479 127 127 ASP H H 8.337 0.002 1 480 127 127 ASP CA C 56.111 0.01 1 481 127 127 ASP CB C 39.278 0.01 1 482 127 127 ASP N N 119.087 0.02 1 483 128 128 LEU H H 7.976 0.002 1 484 128 128 LEU CA C 54.628 0.01 1 485 128 128 LEU CB C 41.059 0.01 1 486 128 128 LEU N N 122.401 0.02 1 487 129 129 ALA H H 7.666 0.002 1 488 129 129 ALA CA C 54.711 0.01 1 489 129 129 ALA CB C 17.592 0.01 1 490 129 129 ALA N N 120.781 0.02 1 491 130 130 GLU H H 7.456 0.002 1 492 130 130 GLU CA C 58.143 0.01 1 493 130 130 GLU CB C 29.141 0.01 1 494 130 130 GLU CG C 35.388 0.01 1 495 130 130 GLU N N 113.883 0.02 1 496 131 131 ILE H H 7.279 0.002 1 497 131 131 ILE CA C 61.658 0.01 1 498 131 131 ILE CB C 37.429 0.01 1 499 131 131 ILE CG1 C 27.907 0.01 1 500 131 131 ILE N N 113.704 0.02 1 501 132 132 LEU H H 7.480 0.002 1 502 132 132 LEU CA C 54.107 0.01 1 503 132 132 LEU CB C 41.736 0.01 1 504 132 132 LEU CG C 25.209 0.01 1 505 132 132 LEU N N 121.228 0.02 1 506 133 133 GLN H H 7.184 0.002 1 507 133 133 GLN CA C 56.969 0.01 1 508 133 133 GLN CB C 29.747 0.01 1 509 133 133 GLN CG C 33.490 0.01 1 510 133 133 GLN N N 123.253 0.02 1 stop_ save_