data_15283 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C and 15N Chemical Shift Assignments and Secondary Structure of the B3 Immunoglobulin-Binding Domain of Streptococcal Protein G (GB3) by Magic-Angle Spinning Solid-State NMR Spectroscopy ; _BMRB_accession_number 15283 _BMRB_flat_file_name bmr15283.str _Entry_type original _Submission_date 2007-06-05 _Accession_date 2007-06-05 _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 Nadaud Philippe S. . 2 Helmus Jonathan J. . 3 Jaroniec Christopher P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 272 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-12 update BMRB 'added PubMed ID' 2008-10-17 update BMRB 'complete entry citation' 2007-08-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5839 'T1, T2, and NOE of GB3' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 13C and 15N chemical shift assignments and secondary structure of the B3 immunoglobulin-binding domain of streptococcal protein G by magic-angle spinning solid-state NMR spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636843 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nadaud Philippe S. . 2 Helmus Jonathan J. . 3 Jaroniec Christopher P. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 1 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 117 _Page_last 120 _Year 2007 _Details . loop_ _Keyword GB3 'immunoglobulin-binding domain' 'magic-angle spinning' 'protein G' 'solid-state NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GB3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GB3 $GB3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GB3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GB3 _Molecular_mass 6207.8 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MQYKLVINGKTLKGETTTKA VDAETAEKAFKQYANDNGVD GVWTYDDATKTFTVTE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 TYR 4 LYS 5 LEU 6 VAL 7 ILE 8 ASN 9 GLY 10 LYS 11 THR 12 LEU 13 LYS 14 GLY 15 GLU 16 THR 17 THR 18 THR 19 LYS 20 ALA 21 VAL 22 ASP 23 ALA 24 GLU 25 THR 26 ALA 27 GLU 28 LYS 29 ALA 30 PHE 31 LYS 32 GLN 33 TYR 34 ALA 35 ASN 36 ASP 37 ASN 38 GLY 39 VAL 40 ASP 41 GLY 42 VAL 43 TRP 44 THR 45 TYR 46 ASP 47 ASP 48 ALA 49 THR 50 LYS 51 THR 52 PHE 53 THR 54 VAL 55 THR 56 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 18531 GB3 100.00 56 100.00 100.00 5.74e-30 BMRB 2575 "IgG Fc region-binding protein" 100.00 56 98.21 98.21 6.81e-29 BMRB 25807 GB3 100.00 56 100.00 100.00 5.74e-30 PDB 1IGC "Igg1 Fab Fragment (Mopc21) Complex With Domain Iii Of Protein G From Streptococcus" 96.43 61 100.00 100.00 3.06e-28 PDB 1IGD "The Third Igg-Binding Domain From Streptococcal Protein G: An Analysis By X-Ray Crystallography Of The Structure Alone And In A" 96.43 61 100.00 100.00 3.06e-28 PDB 1P7E "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" 100.00 56 100.00 100.00 5.74e-30 PDB 1P7F "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" 100.00 56 100.00 100.00 5.74e-30 PDB 1PGX "The 1.66 Angstroms X-Ray Structure Of The B2 Immunoglobulin- Binding Domain Of Streptococcal Protein G And Comparison To The Nm" 96.43 83 100.00 100.00 1.53e-28 PDB 2IGD "Anisotropic Structure Of Protein G Igg-Binding Domain Iii At 1.1 Angstrom Resolution" 96.43 61 100.00 100.00 3.06e-28 PDB 2IGH "Determination Of The Solution Structures Of Domains Ii And Iii Of Protein G From Streptococcus By 1h Nmr" 96.43 61 100.00 100.00 3.31e-28 PDB 2LUM "Three-State Ensemble Obtained From Enoes Of The Third Immunoglobulin Binding Domain Of Protein G (Gb3)" 100.00 56 100.00 100.00 5.74e-30 PDB 2N7J "Sidechain Chi1 Distribution In B3 Domain Of Protein G From Extensive Sets Of Residual Dipolar Couplings" 100.00 56 100.00 100.00 5.74e-30 PDB 2NMQ "Simultaneous Determination Of Protein Structure And Dynamics Using Rdcs" 96.43 55 100.00 100.00 5.06e-28 PDB 2OED "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" 100.00 56 100.00 100.00 5.74e-30 GB AAA26921 "mag [Streptococcus dysgalactiae]" 96.43 413 98.15 100.00 9.96e-27 GB AAB27024 "protein G IgG Fc binding domain [Streptococcus sp. CMCC 32138]" 96.43 60 98.15 98.15 1.95e-27 GB ABL60854 "NTAP(GS) [Expression vector pCeMM-NTAP(GS)-Gw]" 96.43 176 100.00 100.00 4.80e-27 GB ABL60859 "CTAP(SG) [Expression vector pCeMM-CTAP(SG)-Gw]" 96.43 190 100.00 100.00 6.07e-27 GB ABO76907 "NTAP(GS) [Expression vector pCeMM-NTAP(GS)]" 96.43 176 100.00 100.00 4.80e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GB3 "Streptococcus sp. 'group G'" 1320 Bacteria . Streptococcus 'Streptococcus sp. (group G)' 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 $GB3 'recombinant technology' . Escherichia coli . n/a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details ; microcrystalline GB3: GB3 (~30 mg/mL) in 50 mM sodium phosphate, pH 6.5, 0.02% (w/v) sodium azide buffer crystallized using 2-methylpentane-2,4-diol, isopropanol, deionized water in a 2:1:1 (v/v) ratio ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GB3 20 mg '[U-100% 13C; U-100% 15N]' 2-methylpentane-2,4-diol 0.5 v/v 'natural abundance' isopropanol 0.25 v/v 'natural abundance' H2O 0.25 v/v 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1B loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 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 'Varian NMR System' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_CC_(DARR_mixing)_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC (DARR mixing)' _Sample_label $sample_1 save_ save_2D_N(CA)CX_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D N(CA)CX' _Sample_label $sample_1 save_ save_2D_N(CO)CX_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D N(CO)CX' _Sample_label $sample_1 save_ save_3D_NCACX_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_NCOCX_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_1 save_ save_3D_CONCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CONCA' _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 278 . K 'temperature controller setting' 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; All shifts are referenced to the CH peak of solid adamantane at 40.48ppm according to the recommendations of Morcombe and Zilm (J. Magn. Reson. 2003, 162, 479-486). ; 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 _Reference_correction_type _Correction_value adamantane C 13 'CH carbon' ppm 40.48 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 1.0 n/a 0 adamantane N 15 'CH carbon' ppm 40.48 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 0.402979946 n/a 0 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 ; The "1 MET N" is an N-terminal (i.e., NH3+) group, and the "LYZ NZ" corresponds to NH3+ group too. ; loop_ _Experiment_label '2D CC (DARR mixing)' '2D N(CA)CX' '2D N(CO)CX' '3D NCACX' '3D NCOCX' '3D CONCA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GB3 _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 1 MET C C 170.738 0.03 1 2 1 1 MET CA C 54.939 0.07 1 3 1 1 MET CB C 33.517 0.04 1 4 1 1 MET CE C 15.949 0.04 1 5 1 1 MET CG C 30.363 0.04 1 6 1 1 MET N N 38.953 0.08 1 7 2 2 GLN C C 174.788 0.10 1 8 2 2 GLN CA C 54.712 0.11 1 9 2 2 GLN CB C 31.174 0.11 1 10 2 2 GLN CD C 178.854 0.04 1 11 2 2 GLN CG C 34.519 0.15 1 12 2 2 GLN N N 124.292 0.23 1 13 2 2 GLN NE2 N 113.368 0.05 1 14 3 3 TYR C C 175.058 0.09 1 15 3 3 TYR CA C 56.652 0.05 1 16 3 3 TYR CB C 43.226 0.09 1 17 3 3 TYR CD1 C 133.291 0.13 3 18 3 3 TYR CD2 C 133.291 0.13 3 19 3 3 TYR CE1 C 118.437 0.10 3 20 3 3 TYR CE2 C 118.437 0.10 3 21 3 3 TYR CG C 129.713 0.48 1 22 3 3 TYR CZ C 157.954 0.09 1 23 3 3 TYR N N 120.438 0.07 1 24 4 4 LYS C C 172.857 0.11 1 25 4 4 LYS CA C 54.904 0.05 1 26 4 4 LYS CB C 35.753 0.01 1 27 4 4 LYS CD C 28.730 0.05 1 28 4 4 LYS CE C 41.951 0.01 1 29 4 4 LYS CG C 25.499 0.05 1 30 4 4 LYS N N 123.878 0.08 1 31 4 4 LYS NZ N 32.651 0.03 1 32 5 5 LEU C C 174.226 0.03 1 33 5 5 LEU CA C 52.709 0.08 1 34 5 5 LEU CB C 42.464 0.06 1 35 5 5 LEU CD1 C 25.159 0.01 2 36 5 5 LEU CD2 C 24.753 0.04 2 37 5 5 LEU CG C 26.699 0.07 1 38 5 5 LEU N N 126.781 0.05 1 39 6 6 VAL C C 174.551 0.07 1 40 6 6 VAL CA C 61.465 0.03 1 41 6 6 VAL CB C 32.316 0.07 1 42 6 6 VAL CG1 C 21.214 0.04 2 43 6 6 VAL CG2 C 20.810 0.03 2 44 6 6 VAL N N 127.520 0.04 1 45 7 7 ILE C C 174.335 0.09 1 46 7 7 ILE CA C 59.814 0.05 1 47 7 7 ILE CB C 40.370 0.17 1 48 7 7 ILE CD1 C 15.436 0.02 1 49 7 7 ILE CG1 C 28.161 0.05 1 50 7 7 ILE CG2 C 18.515 0.06 1 51 7 7 ILE N N 125.912 0.06 1 52 8 8 ASN C C 175.624 0.13 1 53 8 8 ASN CA C 50.309 0.04 1 54 8 8 ASN CB C 38.286 0.07 1 55 8 8 ASN CG C 176.385 0.04 1 56 8 8 ASN N N 127.348 0.07 1 57 8 8 ASN ND2 N 111.757 0.08 1 58 9 9 GLY C C 173.159 0.10 1 59 9 9 GLY CA C 43.762 0.03 1 60 9 9 GLY N N 110.474 0.05 1 61 10 10 LYS C C 178.948 0.07 1 62 10 10 LYS CA C 58.688 0.04 1 63 10 10 LYS CB C 32.069 0.02 1 64 10 10 LYS CD C 28.547 0.08 1 65 10 10 LYS CE C 43.847 0.07 1 66 10 10 LYS CG C 24.875 0.11 1 67 10 10 LYS N N 119.420 0.08 1 68 10 10 LYS NZ N 32.825 0.05 1 69 11 11 THR C C 172.644 0.06 1 70 11 11 THR CA C 61.636 0.04 1 71 11 11 THR CB C 69.096 0.06 1 72 11 11 THR CG2 C 21.572 0.03 1 73 11 11 THR N N 106.292 0.05 1 74 12 12 LEU C C 173.983 0.08 1 75 12 12 LEU CA C 54.105 0.13 1 76 12 12 LEU CB C 42.245 0.04 1 77 12 12 LEU CD1 C 24.864 0.05 2 78 12 12 LEU CD2 C 23.954 0.03 2 79 12 12 LEU CG C 27.914 0.04 1 80 12 12 LEU N N 128.267 0.05 1 81 13 13 LYS C C 175.625 0.09 1 82 13 13 LYS CA C 53.554 0.06 1 83 13 13 LYS CB C 39.030 0.05 1 84 13 13 LYS CD C 30.152 0.05 1 85 13 13 LYS CE C 42.565 0.03 1 86 13 13 LYS CG C 26.665 0.06 1 87 13 13 LYS N N 121.625 0.10 1 88 13 13 LYS NZ N 30.706 0.04 1 89 14 14 GLY C C 170.784 0.10 1 90 14 14 GLY CA C 44.266 0.07 1 91 14 14 GLY N N 105.217 0.04 1 92 15 15 GLU C C 173.305 0.09 1 93 15 15 GLU CA C 53.364 0.03 1 94 15 15 GLU CB C 34.990 0.07 1 95 15 15 GLU CD C 182.600 0.05 1 96 15 15 GLU CG C 36.392 0.11 1 97 15 15 GLU N N 121.306 0.04 1 98 16 16 THR C C 172.322 0.07 1 99 16 16 THR CA C 60.144 0.10 1 100 16 16 THR CB C 69.625 0.05 1 101 16 16 THR CG2 C 19.299 0.02 1 102 16 16 THR N N 113.082 0.04 1 103 17 17 THR C C 172.111 0.06 1 104 17 17 THR CA C 58.747 0.05 1 105 17 17 THR CB C 71.602 0.05 1 106 17 17 THR CG2 C 20.198 0.04 1 107 17 17 THR N N 113.552 0.06 1 108 18 18 THR C C 171.310 0.04 1 109 18 18 THR CA C 61.191 0.06 1 110 18 18 THR CB C 69.962 0.06 1 111 18 18 THR CG2 C 18.518 0.06 1 112 18 18 THR N N 114.977 0.05 1 113 19 19 LYS C C 175.775 0.14 1 114 19 19 LYS CA C 55.202 0.08 1 115 19 19 LYS CB C 33.468 0.07 1 116 19 19 LYS CD C 29.280 0.02 1 117 19 19 LYS CE C 41.920 0.01 1 118 19 19 LYS CG C 25.554 0.07 1 119 19 19 LYS N N 125.889 0.08 1 120 19 19 LYS NZ N 32.952 0.13 1 121 20 20 ALA C C 177.199 0.05 1 122 20 20 ALA CA C 50.788 0.05 1 123 20 20 ALA CB C 23.114 0.03 1 124 20 20 ALA N N 124.468 0.08 1 125 21 21 VAL C C 174.404 0.06 1 126 21 21 VAL CA C 62.873 0.06 1 127 21 21 VAL CB C 32.001 0.05 1 128 21 21 VAL CG1 C 23.188 0.06 2 129 21 21 VAL CG2 C 21.432 0.08 2 130 21 21 VAL N N 116.242 0.12 1 131 22 22 ASP C C 174.608 0.09 1 132 22 22 ASP CA C 52.139 0.07 1 133 22 22 ASP CB C 42.187 0.04 1 134 22 22 ASP CG C 179.344 0.05 1 135 22 22 ASP N N 114.718 0.04 1 136 23 23 ALA C C 179.249 0.11 1 137 23 23 ALA CA C 54.312 0.09 1 138 23 23 ALA CB C 17.776 0.06 1 139 23 23 ALA N N 121.172 0.06 1 140 24 24 GLU C C 178.617 0.09 1 141 24 24 GLU CA C 58.924 0.06 1 142 24 24 GLU CB C 28.820 0.02 1 143 24 24 GLU CD C 182.762 0.01 1 144 24 24 GLU CG C 36.100 0.04 1 145 24 24 GLU N N 118.969 0.04 1 146 25 25 THR C C 176.560 0.06 1 147 25 25 THR CA C 66.758 0.08 1 148 25 25 THR CB C 67.729 0.03 1 149 25 25 THR CG2 C 21.765 0.05 1 150 25 25 THR N N 117.104 0.04 1 151 26 26 ALA C C 176.746 0.19 1 152 26 26 ALA CA C 54.530 0.09 1 153 26 26 ALA CB C 17.221 0.04 1 154 26 26 ALA N N 124.120 0.07 1 155 27 27 GLU C C 177.691 0.12 1 156 27 27 GLU CA C 59.201 0.06 1 157 27 27 GLU CB C 28.831 0.03 1 158 27 27 GLU CD C 181.127 0.11 1 159 27 27 GLU CG C 35.626 0.03 1 160 27 27 GLU N N 117.137 0.06 1 161 28 28 LYS C C 178.909 0.11 1 162 28 28 LYS CA C 59.298 0.04 1 163 28 28 LYS CB C 32.131 0.05 1 164 28 28 LYS CD C 28.980 0.08 1 165 28 28 LYS CE C 41.943 0.01 1 166 28 28 LYS CG C 25.334 0.03 1 167 28 28 LYS N N 117.079 0.07 1 168 28 28 LYS NZ N 32.535 0.01 1 169 29 29 ALA C C 180.939 0.08 1 170 29 29 ALA CA C 54.500 0.05 1 171 29 29 ALA CB C 17.651 0.03 1 172 29 29 ALA N N 121.433 0.07 1 173 30 30 PHE C C 178.440 0.03 1 174 30 30 PHE CA C 57.041 0.07 1 175 30 30 PHE CB C 37.241 0.03 1 176 30 30 PHE CD1 C 130.361 0.20 3 177 30 30 PHE CD2 C 130.361 0.20 3 178 30 30 PHE CE1 C 130.201 0.22 3 179 30 30 PHE CE2 C 130.201 0.22 3 180 30 30 PHE CG C 137.652 0.34 1 181 30 30 PHE N N 117.677 0.05 1 182 31 31 LYS C C 180.032 0.08 1 183 31 31 LYS CA C 59.956 0.03 1 184 31 31 LYS CB C 31.675 0.03 1 185 31 31 LYS CD C 29.088 0.04 1 186 31 31 LYS CE C 40.765 0.05 1 187 31 31 LYS CG C 26.528 0.07 1 188 31 31 LYS N N 121.489 0.06 1 189 31 31 LYS NZ N 31.870 0.03 1 190 32 32 GLN C C 176.876 0.15 1 191 32 32 GLN CA C 59.140 0.08 1 192 32 32 GLN CB C 27.942 0.05 1 193 32 32 GLN CD C 179.970 0.08 1 194 32 32 GLN CG C 33.621 0.16 1 195 32 32 GLN N N 120.756 0.06 1 196 32 32 GLN NE2 N 112.200 0.07 1 197 33 33 TYR C C 178.376 0.10 1 198 33 33 TYR CA C 61.234 0.07 1 199 33 33 TYR CB C 37.064 0.06 1 200 33 33 TYR CD1 C 132.729 0.14 3 201 33 33 TYR CD2 C 132.729 0.14 3 202 33 33 TYR CE1 C 118.661 0.08 3 203 33 33 TYR CE2 C 118.661 0.08 3 204 33 33 TYR CG C 130.064 0.17 1 205 33 33 TYR CZ C 158.356 0.14 1 206 33 33 TYR N N 120.314 0.04 1 207 34 34 ALA C C 178.900 0.15 1 208 34 34 ALA CA C 55.625 0.04 1 209 34 34 ALA CB C 17.717 0.03 1 210 34 34 ALA N N 121.579 0.06 1 211 35 35 ASN C C 178.310 0.04 1 212 35 35 ASN CA C 57.221 0.06 1 213 35 35 ASN CB C 39.891 0.08 1 214 35 35 ASN CG C 176.485 0.03 1 215 35 35 ASN N N 116.263 0.06 1 216 35 35 ASN ND2 N 119.100 0.05 1 217 36 36 ASP C C 175.943 0.02 1 218 36 36 ASP CA C 56.340 0.12 1 219 36 36 ASP CB C 39.120 0.13 1 220 36 36 ASP CG C 177.325 0.06 1 221 36 36 ASP N N 118.100 0.06 1 222 37 37 ASN C C 174.240 0.11 1 223 37 37 ASN CA C 53.066 0.04 1 224 37 37 ASN CB C 39.953 0.08 1 225 37 37 ASN CG C 177.000 0.05 1 226 37 37 ASN N N 113.732 0.13 1 227 37 37 ASN ND2 N 116.575 0.03 1 228 38 38 GLY C C 173.925 0.09 1 229 38 38 GLY CA C 46.785 0.05 1 230 38 38 GLY N N 107.500 0.17 1 231 39 39 VAL C C 175.098 0.08 1 232 39 39 VAL CA C 61.476 0.03 1 233 39 39 VAL CB C 31.782 0.05 1 234 39 39 VAL CG1 C 21.963 0.04 2 235 39 39 VAL CG2 C 21.132 0.03 2 236 39 39 VAL N N 121.661 0.06 1 237 40 40 ASP C C 174.450 0.06 1 238 40 40 ASP CA C 52.511 0.03 1 239 40 40 ASP CB C 41.099 0.05 1 240 40 40 ASP CG C 180.322 0.12 1 241 40 40 ASP N N 131.802 0.05 1 242 41 41 GLY C C 172.877 0.09 1 243 41 41 GLY CA C 44.451 0.07 1 244 41 41 GLY N N 107.991 0.04 1 245 42 42 VAL C C 176.369 0.09 1 246 42 42 VAL CA C 59.310 0.04 1 247 42 42 VAL CB C 33.247 0.04 1 248 42 42 VAL CG1 C 22.361 0.04 2 249 42 42 VAL CG2 C 18.843 0.04 2 250 42 42 VAL N N 111.505 0.05 1 251 43 43 TRP C C 178.400 0.10 1 252 43 43 TRP CA C 57.736 0.04 1 253 43 43 TRP CB C 33.855 0.09 1 254 43 43 TRP CD1 C 126.090 0.01 1 255 43 43 TRP CD2 C 129.905 0.11 1 256 43 43 TRP CE2 C 138.478 0.12 1 257 43 43 TRP CE3 C 119.237 0.07 1 258 43 43 TRP CG C 111.983 0.09 1 259 43 43 TRP CH2 C 122.845 0.15 1 260 43 43 TRP CZ2 C 114.457 0.02 1 261 43 43 TRP CZ3 C 120.536 0.11 1 262 43 43 TRP N N 122.581 0.06 1 263 43 43 TRP NE1 N 130.861 0.08 1 264 44 44 THR C C 174.340 0.09 1 265 44 44 THR CA C 60.251 0.03 1 266 44 44 THR CB C 72.720 0.03 1 267 44 44 THR CG2 C 20.771 0.02 1 268 44 44 THR N N 110.883 0.05 1 269 45 45 TYR C C 172.422 0.09 1 270 45 45 TYR CA C 57.691 0.08 1 271 45 45 TYR CB C 41.935 0.04 1 272 45 45 TYR CD1 C 132.169 0.12 3 273 45 45 TYR CD2 C 132.169 0.12 3 274 45 45 TYR CE1 C 117.285 0.15 3 275 45 45 TYR CE2 C 117.285 0.15 3 276 45 45 TYR CG C 128.443 0.13 1 277 45 45 TYR CZ C 157.317 0.14 1 278 45 45 TYR N N 117.001 0.06 1 279 46 46 ASP C C 176.422 0.11 1 280 46 46 ASP CA C 50.787 0.06 1 281 46 46 ASP CB C 42.364 0.06 1 282 46 46 ASP CG C 179.600 0.15 1 283 46 46 ASP N N 126.251 0.09 1 284 47 47 ASP C C 177.382 0.09 1 285 47 47 ASP CA C 54.919 0.02 1 286 47 47 ASP CB C 42.736 0.06 1 287 47 47 ASP CG C 179.044 0.04 1 288 47 47 ASP N N 122.994 0.03 1 289 48 48 ALA C C 179.128 0.07 1 290 48 48 ALA CA C 53.844 0.03 1 291 48 48 ALA CB C 18.775 0.04 1 292 48 48 ALA N N 118.377 0.05 1 293 49 49 THR C C 175.899 0.09 1 294 49 49 THR CA C 59.642 0.05 1 295 49 49 THR CB C 69.833 0.04 1 296 49 49 THR CG2 C 21.242 0.04 1 297 49 49 THR N N 101.505 0.04 1 298 50 50 LYS C C 175.094 0.09 1 299 50 50 LYS CA C 55.261 0.05 1 300 50 50 LYS CB C 27.247 0.06 1 301 50 50 LYS CD C 27.480 0.16 1 302 50 50 LYS CE C 43.391 0.17 1 303 50 50 LYS CG C 24.710 0.08 1 304 50 50 LYS N N 119.714 0.04 1 305 50 50 LYS NZ N 32.828 0.05 1 306 51 51 THR C C 174.283 0.13 1 307 51 51 THR CA C 62.106 0.03 1 308 51 51 THR CB C 71.800 0.03 1 309 51 51 THR CG2 C 20.994 0.08 1 310 51 51 THR N N 111.027 0.08 1 311 52 52 PHE C C 175.227 0.08 1 312 52 52 PHE CA C 56.568 0.04 1 313 52 52 PHE CB C 42.660 0.17 1 314 52 52 PHE CD1 C 131.915 0.05 3 315 52 52 PHE CD2 C 131.915 0.05 3 316 52 52 PHE CE1 C 130.436 0.18 3 317 52 52 PHE CE2 C 130.436 0.18 3 318 52 52 PHE CG C 139.768 0.06 1 319 52 52 PHE N N 130.427 0.04 1 320 53 53 THR C C 172.251 0.06 1 321 53 53 THR CA C 60.406 0.05 1 322 53 53 THR CB C 71.541 0.26 1 323 53 53 THR CG2 C 19.872 0.06 1 324 53 53 THR N N 113.275 0.03 1 325 54 54 VAL C C 172.482 0.13 1 326 54 54 VAL CA C 57.669 0.05 1 327 54 54 VAL CB C 32.245 0.07 1 328 54 54 VAL CG1 C 21.499 0.03 2 329 54 54 VAL CG2 C 19.746 0.03 2 330 54 54 VAL N N 119.607 0.07 1 331 55 55 THR C C 173.172 0.05 1 332 55 55 THR CA C 60.656 0.05 1 333 55 55 THR CB C 71.484 0.06 1 334 55 55 THR CG2 C 22.021 0.07 1 335 55 55 THR N N 122.380 0.08 1 336 56 56 GLU C C 179.898 0.14 1 337 56 56 GLU CA C 57.173 0.03 1 338 56 56 GLU CB C 33.164 0.04 1 339 56 56 GLU CD C 182.746 0.10 1 340 56 56 GLU CG C 38.434 0.11 1 341 56 56 GLU N N 129.716 0.06 1 stop_ save_