data_30088 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state MAS NMR structure of beta 1 domain of protein G (GB1) ; _BMRB_accession_number 30088 _BMRB_flat_file_name bmr30088.str _Entry_type original _Submission_date 2016-05-13 _Accession_date 2016-05-13 _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 Andreas L. B. . 2 Jaudzems K. . . 3 Stanek J. . . 4 Lalli D. . . 5 Bertarello A. . . 6 'Le Marchand' T. . . 7 'Cala-De Paepe' D. . . 8 Kotelovica S. . . 9 Akopjana I. . . 10 Knott B. . . 11 Wegner S. . . 12 Engelke F. . . 13 Lesage A. . . 14 Emsley L. . . 15 Tars K. . . 16 Herrmann T. . . 17 Pintacuda G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 294 "13C chemical shifts" 224 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-04 update BMRB 'update entry citation' 2016-08-08 original author 'original release' stop_ _Original_release_date 2016-08-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of fully protonated proteins by proton-detected magic-angle spinning NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27489348 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Andreas Loren B. . 2 Jaudzems Kristaps . . 3 Stanek Jan . . 4 Lalli Daniela . . 5 Bertarello Andrea . . 6 Marchand Tanguy Le . 7 Paepe Diane CD . 8 Kotelovica Svetlana . . 9 Akopjana Inara . . 10 Knott Benno . . 11 Wegner Sebastian . . 12 Engelke Frank . . 13 Lesage Anne . . 14 Emsley Lyndon . . 15 Tars Kaspars . . 16 Herrmann Torsten . . 17 Pintacuda Guido . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 113 _Journal_issue 33 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9187 _Page_last 9192 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Immunoglobulin G-binding protein G' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Immunoglobulin G-binding protein G' _Molecular_mass 6228.809 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MQYKLILNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD GEWTYDDATKTFTVTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLN 3 3 TYR 4 4 LYS 5 5 LEU 6 6 ILE 7 7 LEU 8 8 ASN 9 9 GLY 10 10 LYS 11 11 THR 12 12 LEU 13 13 LYS 14 14 GLY 15 15 GLU 16 16 THR 17 17 THR 18 18 THR 19 19 GLU 20 20 ALA 21 21 VAL 22 22 ASP 23 23 ALA 24 24 ALA 25 25 THR 26 26 ALA 27 27 GLU 28 28 LYS 29 29 VAL 30 30 PHE 31 31 LYS 32 32 GLN 33 33 TYR 34 34 ALA 35 35 ASN 36 36 ASP 37 37 ASN 38 38 GLY 39 39 VAL 40 40 ASP 41 41 GLY 42 42 GLU 43 43 TRP 44 44 THR 45 45 TYR 46 46 ASP 47 47 ASP 48 48 ALA 49 49 THR 50 50 LYS 51 51 THR 52 52 PHE 53 53 THR 54 54 VAL 55 55 THR 56 56 GLU 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 _Gene_mnemonic $entity_1 firmicutes 119602 Bacteria . Streptococcus 'Streptococcus dysgalactiae' WH79_02070 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 $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details ; 12.5 mM sodium phosphate, 45 % methyl-2,4-pentane diol, 22.5 % isopropyl alcohol, 800 mg/mL [U-99% 13C; U-99% 15N] B1 domain of Immunoglobulin G-Binding protein G, H20/MPD/IPA ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 800 mg/mL '[U-99% 13C; U-99% 15N]' 'isopropyl alcohol' 22.5 % 'natural abundance' 'methyl-2,4-pentane diol' 45 % 'natural abundance' 'sodium phosphate' 12.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CANDID _Version 2.6.0 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _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_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 1000 _Details 'MAS 111 kHz' save_ ############################# # NMR applied experiments # ############################# save_(H)NCAH_1 _Saveframe_category NMR_applied_experiment _Experiment_name (H)NCAH _Sample_label $sample_1 save_ save_(H)CANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CANH _Sample_label $sample_1 save_ save_(H)(CO)CA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name (H)(CO)CA(CO)NH _Sample_label $sample_1 save_ save_(H)(CA)CB(CA)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name (H)(CA)CB(CA)NH _Sample_label $sample_1 save_ save_(H)N(CA)(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name (H)N(CA)(CO)NH _Sample_label $sample_1 save_ save_(H)N(CO)(CA)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name (H)N(CO)(CA)NH _Sample_label $sample_1 save_ save_(H)CCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-TOCSY _Sample_label $sample_1 save_ save_(H)NHH-RFDR_8 _Saveframe_category NMR_applied_experiment _Experiment_name (H)NHH-RFDR _Sample_label $sample_1 save_ save_(H)CHH-RFDR_9 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CHH-RFDR _Sample_label $sample_1 save_ save_H(H)CH-RFDR-aromatic13C_10 _Saveframe_category NMR_applied_experiment _Experiment_name H(H)CH-RFDR-aromatic13C _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 'ionic strength' 12.5 5 mM pH 5.6 0.1 pH temperature 283 5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; 15N, 13C, amide and alpha 1H chemical shifts referenced consistently with ones reported by Zhou et al JACS 129, pp 11791-11801 (2007) and Franks et al JACS 127, pp 12291-12305 (2005) ; 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 carbons' ppm 0.000 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 'liquid anhydrous ammonia' N 15 nitrogen ppm 0.000 external 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details ; internal consistency of 15N and 13C shifts within collected spectra 1H linewidth estimation ; loop_ _Software_label $software_2 $software_4 stop_ loop_ _Experiment_label (H)NCAH (H)CANH (H)(CO)CA(CO)NH (H)(CA)CB(CA)NH (H)N(CA)(CO)NH (H)N(CO)(CA)NH (H)CCH-TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 HA H 4.125 0.05 1 2 1 1 MET HB2 H 2.160 0.05 1 3 1 1 MET HB3 H 2.160 0.05 1 4 1 1 MET HG2 H 2.216 0.05 1 5 1 1 MET HG3 H 2.216 0.05 1 6 1 1 MET HE H 1.983 0.05 1 7 1 1 MET C C 171.217 0.1 1 8 1 1 MET CA C 54.309 0.1 1 9 1 1 MET CB C 32.155 0.1 1 10 1 1 MET CG C 29.965 0.1 1 11 1 1 MET CE C 15.717 0.1 1 12 1 1 MET N N 106.349 0.4 1 13 2 2 GLN H H 8.569 0.05 1 14 2 2 GLN HA H 5.036 0.05 1 15 2 2 GLN HB2 H 2.132 0.05 2 16 2 2 GLN HB3 H 1.934 0.05 2 17 2 2 GLN HG2 H 2.494 0.05 2 18 2 2 GLN HG3 H 2.178 0.05 2 19 2 2 GLN HE21 H 8.104 0.05 1 20 2 2 GLN HE22 H 7.252 0.05 1 21 2 2 GLN C C 174.852 0.1 1 22 2 2 GLN CA C 55.908 0.1 1 23 2 2 GLN CB C 30.223 0.1 1 24 2 2 GLN CG C 35.298 0.1 1 25 2 2 GLN N N 125.843 0.4 1 26 2 2 GLN NE2 N 114.126 0.4 1 27 3 3 TYR H H 9.183 0.05 1 28 3 3 TYR HA H 5.454 0.05 1 29 3 3 TYR HB2 H 3.451 0.05 2 30 3 3 TYR HB3 H 2.839 0.05 2 31 3 3 TYR C C 174.693 0.1 1 32 3 3 TYR CA C 57.087 0.1 1 33 3 3 TYR CB C 43.392 0.1 1 34 3 3 TYR N N 123.966 0.4 1 35 4 4 LYS H H 9.334 0.05 1 36 4 4 LYS HA H 5.412 0.05 1 37 4 4 LYS HB2 H 2.156 0.05 2 38 4 4 LYS HB3 H 1.997 0.05 2 39 4 4 LYS HG2 H 1.542 0.05 1 40 4 4 LYS HG3 H 1.542 0.05 1 41 4 4 LYS HD2 H 1.844 0.05 2 42 4 4 LYS HD3 H 1.744 0.05 2 43 4 4 LYS HE2 H 2.995 0.05 2 44 4 4 LYS HE3 H 2.870 0.05 2 45 4 4 LYS C C 173.065 0.1 1 46 4 4 LYS CA C 54.912 0.1 1 47 4 4 LYS CB C 36.162 0.1 1 48 4 4 LYS CG C 25.556 0.1 1 49 4 4 LYS CD C 28.858 0.1 1 50 4 4 LYS CE C 42.008 0.1 1 51 4 4 LYS N N 123.295 0.4 1 52 4 4 LYS NZ N 33.484 0.4 1 53 5 5 LEU H H 9.297 0.05 1 54 5 5 LEU HA H 5.012 0.05 1 55 5 5 LEU HB2 H 1.219 0.05 2 56 5 5 LEU HB3 H -0.944 0.05 2 57 5 5 LEU HG H 1.056 0.05 1 58 5 5 LEU HD1 H 0.712 0.05 2 59 5 5 LEU HD2 H 0.700 0.05 2 60 5 5 LEU C C 174.697 0.1 1 61 5 5 LEU CA C 52.984 0.1 1 62 5 5 LEU CB C 42.400 0.1 1 63 5 5 LEU CG C 27.235 0.1 1 64 5 5 LEU CD1 C 25.734 0.1 2 65 5 5 LEU CD2 C 25.057 0.1 2 66 5 5 LEU N N 127.500 0.4 1 67 6 6 ILE H H 9.084 0.05 1 68 6 6 ILE HA H 4.733 0.05 1 69 6 6 ILE HB H 2.053 0.05 1 70 6 6 ILE HG12 H 1.679 0.05 2 71 6 6 ILE HG13 H 1.425 0.05 2 72 6 6 ILE HG2 H 1.025 0.05 1 73 6 6 ILE HD1 H 0.989 0.05 1 74 6 6 ILE C C 175.037 0.1 1 75 6 6 ILE CA C 59.993 0.1 1 76 6 6 ILE CB C 37.745 0.1 1 77 6 6 ILE CG1 C 27.323 0.1 1 78 6 6 ILE CG2 C 17.576 0.1 1 79 6 6 ILE CD1 C 12.560 0.1 1 80 6 6 ILE N N 126.454 0.4 1 81 7 7 LEU H H 9.365 0.05 1 82 7 7 LEU HA H 4.493 0.05 1 83 7 7 LEU HB2 H 1.831 0.05 2 84 7 7 LEU HB3 H 1.405 0.05 2 85 7 7 LEU HG H 1.440 0.05 1 86 7 7 LEU HD1 H 0.855 0.05 2 87 7 7 LEU HD2 H 0.876 0.05 2 88 7 7 LEU C C 174.894 0.1 1 89 7 7 LEU CA C 54.761 0.1 1 90 7 7 LEU CB C 42.917 0.1 1 91 7 7 LEU CG C 26.971 0.1 1 92 7 7 LEU CD1 C 26.063 0.1 2 93 7 7 LEU CD2 C 24.964 0.1 2 94 7 7 LEU N N 127.325 0.4 1 95 8 8 ASN H H 9.133 0.05 1 96 8 8 ASN HA H 5.531 0.05 1 97 8 8 ASN HB2 H 3.387 0.05 2 98 8 8 ASN HB3 H 2.478 0.05 2 99 8 8 ASN HD21 H 7.829 0.05 1 100 8 8 ASN HD22 H 7.049 0.05 1 101 8 8 ASN C C 176.335 0.1 1 102 8 8 ASN CA C 50.695 0.1 1 103 8 8 ASN CB C 38.278 0.1 1 104 8 8 ASN N N 125.205 0.4 1 105 8 8 ASN ND2 N 110.882 0.4 1 106 9 9 GLY H H 8.359 0.05 1 107 9 9 GLY HA2 H 4.166 0.05 2 108 9 9 GLY HA3 H 4.477 0.05 2 109 9 9 GLY C C 172.931 0.1 1 110 9 9 GLY CA C 44.670 0.1 1 111 9 9 GLY N N 110.043 0.4 1 112 10 10 LYS H H 10.086 0.05 1 113 10 10 LYS HA H 4.210 0.05 1 114 10 10 LYS HB2 H 2.021 0.05 1 115 10 10 LYS HB3 H 2.021 0.05 1 116 10 10 LYS HG2 H 1.638 0.05 1 117 10 10 LYS HG3 H 1.638 0.05 1 118 10 10 LYS HD2 H 1.864 0.05 1 119 10 10 LYS HD3 H 1.864 0.05 1 120 10 10 LYS HE2 H 3.147 0.05 2 121 10 10 LYS HE3 H 2.974 0.05 2 122 10 10 LYS C C 178.981 0.1 1 123 10 10 LYS CA C 59.323 0.1 1 124 10 10 LYS CB C 32.687 0.1 1 125 10 10 LYS CG C 25.613 0.1 1 126 10 10 LYS CD C 29.102 0.1 1 127 10 10 LYS CE C 42.084 0.1 1 128 10 10 LYS N N 121.363 0.4 1 129 11 11 THR H H 9.124 0.05 1 130 11 11 THR HA H 4.611 0.05 1 131 11 11 THR HB H 4.321 0.05 1 132 11 11 THR HG2 H 1.282 0.05 1 133 11 11 THR C C 173.305 0.1 1 134 11 11 THR CA C 62.042 0.1 1 135 11 11 THR CB C 69.293 0.1 1 136 11 11 THR CG2 C 22.418 0.1 1 137 11 11 THR N N 106.517 0.4 1 138 12 12 LEU H H 7.567 0.05 1 139 12 12 LEU HA H 5.451 0.05 1 140 12 12 LEU HB2 H 1.838 0.05 2 141 12 12 LEU HB3 H 1.403 0.05 2 142 12 12 LEU HG H 1.443 0.05 1 143 12 12 LEU HD1 H 0.834 0.05 2 144 12 12 LEU HD2 H 0.966 0.05 2 145 12 12 LEU C C 173.626 0.1 1 146 12 12 LEU CA C 54.534 0.1 1 147 12 12 LEU CB C 42.844 0.1 1 148 12 12 LEU CG C 27.834 0.1 1 149 12 12 LEU CD1 C 25.965 0.1 2 150 12 12 LEU CD2 C 22.912 0.1 2 151 12 12 LEU N N 128.400 0.4 1 152 13 13 LYS H H 8.977 0.05 1 153 13 13 LYS HA H 5.216 0.05 1 154 13 13 LYS HB2 H 2.220 0.05 2 155 13 13 LYS HB3 H 1.815 0.05 2 156 13 13 LYS HG2 H 1.540 0.05 2 157 13 13 LYS HG3 H 1.768 0.05 2 158 13 13 LYS HD2 H 1.804 0.05 2 159 13 13 LYS HD3 H 1.970 0.05 2 160 13 13 LYS HE2 H 3.287 0.05 2 161 13 13 LYS HE3 H 3.097 0.05 2 162 13 13 LYS C C 175.551 0.1 1 163 13 13 LYS CA C 53.422 0.1 1 164 13 13 LYS CB C 39.007 0.1 1 165 13 13 LYS CG C 26.151 0.1 1 166 13 13 LYS CD C 29.753 0.1 1 167 13 13 LYS CE C 42.968 0.1 1 168 13 13 LYS N N 123.763 0.4 1 169 14 14 GLY H H 8.667 0.05 1 170 14 14 GLY HA2 H 3.822 0.05 2 171 14 14 GLY HA3 H 5.484 0.05 2 172 14 14 GLY C C 171.163 0.1 1 173 14 14 GLY CA C 44.873 0.1 1 174 14 14 GLY N N 105.880 0.4 1 175 15 15 GLU H H 9.011 0.05 1 176 15 15 GLU HA H 5.832 0.05 1 177 15 15 GLU HB2 H 2.142 0.05 1 178 15 15 GLU HB3 H 2.142 0.05 1 179 15 15 GLU HG2 H 2.486 0.05 1 180 15 15 GLU HG3 H 2.486 0.05 1 181 15 15 GLU C C 174.058 0.1 1 182 15 15 GLU CA C 53.943 0.1 1 183 15 15 GLU CB C 34.166 0.1 1 184 15 15 GLU CG C 35.486 0.1 1 185 15 15 GLU N N 121.404 0.4 1 186 16 16 THR H H 8.995 0.05 1 187 16 16 THR HA H 4.779 0.05 1 188 16 16 THR HB H 3.955 0.05 1 189 16 16 THR HG2 H 0.970 0.05 1 190 16 16 THR C C 171.666 0.1 1 191 16 16 THR CA C 60.185 0.1 1 192 16 16 THR CB C 70.438 0.1 1 193 16 16 THR CG2 C 19.963 0.1 1 194 16 16 THR N N 115.207 0.4 1 195 17 17 THR H H 8.476 0.05 1 196 17 17 THR HA H 5.924 0.05 1 197 17 17 THR HB H 4.278 0.05 1 198 17 17 THR HG2 H 1.299 0.05 1 199 17 17 THR C C 173.996 0.1 1 200 17 17 THR CA C 60.299 0.1 1 201 17 17 THR CB C 72.547 0.1 1 202 17 17 THR CG2 C 21.634 0.1 1 203 17 17 THR N N 116.739 0.4 1 204 18 18 THR H H 9.304 0.05 1 205 18 18 THR HA H 4.836 0.05 1 206 18 18 THR HB H 3.876 0.05 1 207 18 18 THR HG2 H 0.607 0.05 1 208 18 18 THR C C 170.874 0.1 1 209 18 18 THR CA C 61.444 0.1 1 210 18 18 THR CB C 70.998 0.1 1 211 18 18 THR CG2 C 18.727 0.1 1 212 18 18 THR N N 116.544 0.4 1 213 19 19 GLU H H 7.956 0.05 1 214 19 19 GLU HA H 5.257 0.05 1 215 19 19 GLU C C 175.589 0.1 1 216 19 19 GLU CA C 54.271 0.1 1 217 19 19 GLU N N 126.049 0.4 1 218 20 20 ALA H H 9.575 0.05 1 219 20 20 ALA HA H 5.059 0.05 1 220 20 20 ALA HB H 1.459 0.05 1 221 20 20 ALA C C 177.589 0.1 1 222 20 20 ALA CA C 50.719 0.1 1 223 20 20 ALA CB C 23.643 0.1 1 224 20 20 ALA N N 126.302 0.4 1 225 21 21 VAL H H 8.824 0.05 1 226 21 21 VAL HA H 4.114 0.05 1 227 21 21 VAL HB H 2.527 0.05 1 228 21 21 VAL HG1 H 1.311 0.05 2 229 21 21 VAL HG2 H 1.209 0.05 2 230 21 21 VAL C C 174.917 0.1 1 231 21 21 VAL CA C 63.643 0.1 1 232 21 21 VAL CB C 31.994 0.1 1 233 21 21 VAL CG1 C 21.566 0.1 2 234 21 21 VAL CG2 C 19.897 0.1 2 235 21 21 VAL N N 115.969 0.4 1 236 22 22 ASP H H 7.408 0.05 1 237 22 22 ASP HA H 4.951 0.05 1 238 22 22 ASP HB2 H 3.324 0.05 2 239 22 22 ASP HB3 H 3.214 0.05 2 240 22 22 ASP C C 175.028 0.1 1 241 22 22 ASP CA C 52.511 0.1 1 242 22 22 ASP CB C 42.494 0.1 1 243 22 22 ASP N N 115.525 0.4 1 244 23 23 ALA H H 9.422 0.05 1 245 23 23 ALA HA H 3.375 0.05 1 246 23 23 ALA HB H 1.533 0.05 1 247 23 23 ALA C C 179.736 0.1 1 248 23 23 ALA CA C 54.581 0.1 1 249 23 23 ALA CB C 18.301 0.1 1 250 23 23 ALA N N 123.421 0.4 1 251 24 24 ALA H H 8.294 0.05 1 252 24 24 ALA HA H 4.224 0.05 1 253 24 24 ALA HB H 1.483 0.05 1 254 24 24 ALA C C 181.361 0.1 1 255 24 24 ALA CA C 54.573 0.1 1 256 24 24 ALA CB C 18.115 0.1 1 257 24 24 ALA N N 121.052 0.4 1 258 25 25 THR H H 8.582 0.05 1 259 25 25 THR HA H 3.841 0.05 1 260 25 25 THR HB H 4.218 0.05 1 261 25 25 THR HG2 H 1.387 0.05 1 262 25 25 THR C C 175.607 0.1 1 263 25 25 THR CA C 67.640 0.1 1 264 25 25 THR CB C 67.707 0.1 1 265 25 25 THR CG2 C 21.338 0.1 1 266 25 25 THR N N 117.731 0.4 1 267 26 26 ALA H H 7.465 0.05 1 268 26 26 ALA HA H 3.195 0.05 1 269 26 26 ALA HB H 0.695 0.05 1 270 26 26 ALA C C 177.150 0.1 1 271 26 26 ALA CA C 55.150 0.1 1 272 26 26 ALA CB C 17.439 0.1 1 273 26 26 ALA N N 124.204 0.4 1 274 27 27 GLU H H 8.812 0.05 1 275 27 27 GLU HA H 3.007 0.05 1 276 27 27 GLU HB2 H 2.262 0.05 2 277 27 27 GLU HB3 H 2.096 0.05 2 278 27 27 GLU HG2 H 1.986 0.05 1 279 27 27 GLU HG3 H 1.986 0.05 1 280 27 27 GLU C C 177.733 0.1 1 281 27 27 GLU CA C 59.175 0.1 1 282 27 27 GLU CB C 28.941 0.1 1 283 27 27 GLU CG C 35.640 0.1 1 284 27 27 GLU N N 116.577 0.4 1 285 28 28 LYS H H 7.131 0.05 1 286 28 28 LYS HA H 3.775 0.05 1 287 28 28 LYS HB2 H 2.077 0.05 2 288 28 28 LYS HB3 H 1.953 0.05 2 289 28 28 LYS HG2 H 1.856 0.05 2 290 28 28 LYS HG3 H 1.374 0.05 2 291 28 28 LYS HD2 H 1.811 0.05 2 292 28 28 LYS HD3 H 1.682 0.05 2 293 28 28 LYS HE2 H 2.974 0.05 1 294 28 28 LYS HE3 H 2.974 0.05 1 295 28 28 LYS C C 178.531 0.1 1 296 28 28 LYS CA C 60.385 0.1 1 297 28 28 LYS CB C 32.713 0.1 1 298 28 28 LYS CG C 26.551 0.1 1 299 28 28 LYS CD C 30.139 0.1 1 300 28 28 LYS CE C 42.226 0.1 1 301 28 28 LYS N N 117.709 0.4 1 302 28 28 LYS NZ N 33.221 0.4 1 303 29 29 VAL H H 7.653 0.05 1 304 29 29 VAL HA H 3.567 0.05 1 305 29 29 VAL HB H 1.828 0.05 1 306 29 29 VAL HG1 H 1.018 0.05 2 307 29 29 VAL HG2 H 0.868 0.05 2 308 29 29 VAL C C 178.327 0.1 1 309 29 29 VAL CA C 66.526 0.1 1 310 29 29 VAL CB C 31.801 0.1 1 311 29 29 VAL CG1 C 22.240 0.1 2 312 29 29 VAL CG2 C 21.100 0.1 2 313 29 29 VAL N N 119.265 0.4 1 314 30 30 PHE H H 8.821 0.05 1 315 30 30 PHE HA H 4.874 0.05 1 316 30 30 PHE HB2 H 3.373 0.05 2 317 30 30 PHE HB3 H 2.775 0.05 2 318 30 30 PHE C C 178.986 0.1 1 319 30 30 PHE CA C 57.529 0.1 1 320 30 30 PHE CB C 37.630 0.1 1 321 30 30 PHE N N 118.772 0.4 1 322 31 31 LYS H H 9.179 0.05 1 323 31 31 LYS HA H 4.372 0.05 1 324 31 31 LYS HB2 H 1.882 0.05 2 325 31 31 LYS HB3 H 1.702 0.05 2 326 31 31 LYS HG2 H 0.486 0.05 2 327 31 31 LYS HG3 H 0.820 0.05 2 328 31 31 LYS HD2 H 1.423 0.05 2 329 31 31 LYS HD3 H 1.136 0.05 2 330 31 31 LYS HE2 H 1.807 0.05 2 331 31 31 LYS HE3 H 1.638 0.05 2 332 31 31 LYS C C 179.683 0.1 1 333 31 31 LYS CA C 60.190 0.1 1 334 31 31 LYS CB C 31.620 0.1 1 335 31 31 LYS CG C 27.242 0.1 1 336 31 31 LYS CD C 29.483 0.1 1 337 31 31 LYS CE C 40.984 0.1 1 338 31 31 LYS N N 120.812 0.4 1 339 31 31 LYS NZ N 32.547 0.4 1 340 32 32 GLN H H 8.058 0.05 1 341 32 32 GLN HA H 4.106 0.05 1 342 32 32 GLN HB2 H 2.403 0.05 1 343 32 32 GLN HB3 H 2.403 0.05 1 344 32 32 GLN HG2 H 2.456 0.05 1 345 32 32 GLN HG3 H 2.456 0.05 1 346 32 32 GLN HE21 H 8.201 0.05 1 347 32 32 GLN HE22 H 7.106 0.05 1 348 32 32 GLN C C 177.375 0.1 1 349 32 32 GLN CA C 58.916 0.1 1 350 32 32 GLN CB C 28.857 0.1 1 351 32 32 GLN CG C 34.225 0.1 1 352 32 32 GLN N N 121.684 0.4 1 353 32 32 GLN NE2 N 116.383 0.4 1 354 33 33 TYR H H 8.771 0.05 1 355 33 33 TYR HA H 4.336 0.05 1 356 33 33 TYR HB2 H 3.489 0.05 2 357 33 33 TYR HB3 H 3.358 0.05 2 358 33 33 TYR C C 178.450 0.1 1 359 33 33 TYR CA C 61.664 0.1 1 360 33 33 TYR CB C 38.803 0.1 1 361 33 33 TYR N N 121.199 0.4 1 362 34 34 ALA H H 9.288 0.05 1 363 34 34 ALA HA H 3.811 0.05 1 364 34 34 ALA HB H 1.988 0.05 1 365 34 34 ALA C C 179.369 0.1 1 366 34 34 ALA CA C 56.152 0.1 1 367 34 34 ALA CB C 17.991 0.1 1 368 34 34 ALA N N 122.840 0.4 1 369 35 35 ASN H H 8.544 0.05 1 370 35 35 ASN HA H 4.559 0.05 1 371 35 35 ASN HB2 H 3.083 0.05 1 372 35 35 ASN HB3 H 3.083 0.05 1 373 35 35 ASN HD21 H 7.799 0.05 1 374 35 35 ASN HD22 H 7.362 0.05 1 375 35 35 ASN C C 179.346 0.1 1 376 35 35 ASN CA C 57.204 0.1 1 377 35 35 ASN CB C 39.441 0.1 1 378 35 35 ASN N N 118.505 0.4 1 379 35 35 ASN ND2 N 113.977 0.4 1 380 36 36 ASP H H 9.146 0.05 1 381 36 36 ASP HA H 4.400 0.05 1 382 36 36 ASP HB2 H 2.947 0.05 2 383 36 36 ASP HB3 H 2.646 0.05 2 384 36 36 ASP C C 175.772 0.1 1 385 36 36 ASP CA C 55.949 0.1 1 386 36 36 ASP CB C 38.261 0.1 1 387 36 36 ASP N N 121.443 0.4 1 388 37 37 ASN H H 7.432 0.05 1 389 37 37 ASN HA H 4.765 0.05 1 390 37 37 ASN HB2 H 2.848 0.05 2 391 37 37 ASN HB3 H 2.089 0.05 2 392 37 37 ASN HD21 H 6.549 0.05 1 393 37 37 ASN HD22 H 6.217 0.05 1 394 37 37 ASN C C 173.992 0.1 1 395 37 37 ASN CA C 53.597 0.1 1 396 37 37 ASN CB C 40.370 0.1 1 397 37 37 ASN N N 115.282 0.4 1 398 37 37 ASN ND2 N 114.570 0.4 1 399 38 38 GLY H H 8.033 0.05 1 400 38 38 GLY HA2 H 3.942 0.05 2 401 38 38 GLY HA3 H 4.137 0.05 2 402 38 38 GLY C C 173.844 0.1 1 403 38 38 GLY CA C 46.873 0.1 1 404 38 38 GLY N N 108.643 0.4 1 405 39 39 VAL H H 8.342 0.05 1 406 39 39 VAL HA H 4.205 0.05 1 407 39 39 VAL HB H 2.023 0.05 1 408 39 39 VAL HG1 H 0.822 0.05 2 409 39 39 VAL HG2 H 0.960 0.05 2 410 39 39 VAL C C 174.944 0.1 1 411 39 39 VAL CA C 61.874 0.1 1 412 39 39 VAL CB C 31.664 0.1 1 413 39 39 VAL CG1 C 21.989 0.1 2 414 39 39 VAL CG2 C 21.909 0.1 2 415 39 39 VAL N N 122.050 0.4 1 416 40 40 ASP H H 9.261 0.05 1 417 40 40 ASP HA H 5.163 0.05 1 418 40 40 ASP HB2 H 3.068 0.05 2 419 40 40 ASP HB3 H 2.679 0.05 2 420 40 40 ASP C C 174.938 0.1 1 421 40 40 ASP CA C 52.725 0.1 1 422 40 40 ASP CB C 41.554 0.1 1 423 40 40 ASP N N 131.577 0.4 1 424 41 41 GLY H H 8.160 0.05 1 425 41 41 GLY HA2 H 4.874 0.05 2 426 41 41 GLY HA3 H 3.476 0.05 2 427 41 41 GLY C C 172.591 0.1 1 428 41 41 GLY CA C 45.129 0.1 1 429 41 41 GLY N N 108.748 0.4 1 430 42 42 GLU H H 8.724 0.05 1 431 42 42 GLU HA H 5.320 0.05 1 432 42 42 GLU HB2 H 2.295 0.05 2 433 42 42 GLU HB3 H 2.156 0.05 2 434 42 42 GLU HG2 H 2.495 0.05 1 435 42 42 GLU HG3 H 2.495 0.05 1 436 42 42 GLU C C 177.880 0.1 1 437 42 42 GLU CA C 55.241 0.1 1 438 42 42 GLU CB C 31.465 0.1 1 439 42 42 GLU CG C 36.221 0.1 1 440 42 42 GLU N N 119.574 0.4 1 441 43 43 TRP H H 9.466 0.05 1 442 43 43 TRP HA H 6.050 0.05 1 443 43 43 TRP HB2 H 3.740 0.05 2 444 43 43 TRP HB3 H 3.345 0.05 2 445 43 43 TRP HD1 H 7.622 0.05 1 446 43 43 TRP HE1 H 10.743 0.05 1 447 43 43 TRP HE3 H 7.952 0.05 1 448 43 43 TRP HZ2 H 7.535 0.05 1 449 43 43 TRP HZ3 H 6.846 0.05 1 450 43 43 TRP HH2 H 6.891 0.05 1 451 43 43 TRP C C 176.791 0.1 1 452 43 43 TRP CA C 57.607 0.1 1 453 43 43 TRP CB C 33.505 0.1 1 454 43 43 TRP CD1 C 126.362 0.1 1 455 43 43 TRP CE3 C 119.538 0.1 1 456 43 43 TRP CZ2 C 114.039 0.1 1 457 43 43 TRP CZ3 C 119.632 0.1 1 458 43 43 TRP CH2 C 121.980 0.1 1 459 43 43 TRP N N 125.468 0.4 1 460 43 43 TRP NE1 N 131.870 0.4 1 461 44 44 THR H H 9.041 0.05 1 462 44 44 THR HA H 5.670 0.05 1 463 44 44 THR HB H 4.294 0.05 1 464 44 44 THR HG2 H 1.200 0.05 1 465 44 44 THR C C 173.810 0.1 1 466 44 44 THR CA C 60.960 0.1 1 467 44 44 THR CB C 73.154 0.1 1 468 44 44 THR CG2 C 20.900 0.1 1 469 44 44 THR N N 108.848 0.4 1 470 45 45 TYR H H 9.389 0.05 1 471 45 45 TYR HA H 5.061 0.05 1 472 45 45 TYR HB2 H 3.141 0.05 2 473 45 45 TYR HB3 H 2.406 0.05 2 474 45 45 TYR C C 171.739 0.1 1 475 45 45 TYR CA C 57.909 0.1 1 476 45 45 TYR CB C 42.855 0.1 1 477 45 45 TYR N N 118.922 0.4 1 478 46 46 ASP H H 7.522 0.05 1 479 46 46 ASP HA H 5.234 0.05 1 480 46 46 ASP HB2 H 2.416 0.05 2 481 46 46 ASP HB3 H 3.024 0.05 2 482 46 46 ASP C C 176.173 0.1 1 483 46 46 ASP CA C 50.984 0.1 1 484 46 46 ASP CB C 42.718 0.1 1 485 46 46 ASP N N 126.724 0.4 1 486 47 47 ASP H H 8.823 0.05 1 487 47 47 ASP HA H 4.615 0.05 1 488 47 47 ASP HB2 H 3.007 0.05 2 489 47 47 ASP HB3 H 2.549 0.05 2 490 47 47 ASP C C 177.072 0.1 1 491 47 47 ASP CA C 54.471 0.1 1 492 47 47 ASP CB C 42.998 0.1 1 493 47 47 ASP N N 123.755 0.4 1 494 48 48 ALA H H 8.713 0.05 1 495 48 48 ALA HA H 4.406 0.05 1 496 48 48 ALA HB H 1.596 0.05 1 497 48 48 ALA C C 179.072 0.1 1 498 48 48 ALA CA C 53.921 0.1 1 499 48 48 ALA CB C 19.104 0.1 1 500 48 48 ALA N N 119.072 0.4 1 501 49 49 THR H H 7.117 0.05 1 502 49 49 THR HA H 4.394 0.05 1 503 49 49 THR HB H 4.525 0.05 1 504 49 49 THR HG2 H 1.169 0.05 1 505 49 49 THR C C 175.519 0.1 1 506 49 49 THR CA C 60.441 0.1 1 507 49 49 THR CB C 69.934 0.1 1 508 49 49 THR CG2 C 21.499 0.1 1 509 49 49 THR N N 104.581 0.4 1 510 50 50 LYS H H 8.043 0.05 1 511 50 50 LYS HA H 4.426 0.05 1 512 50 50 LYS HB2 H 2.464 0.05 2 513 50 50 LYS HB3 H 2.115 0.05 2 514 50 50 LYS HG2 H 0.977 0.05 2 515 50 50 LYS HG3 H 1.374 0.05 2 516 50 50 LYS HD2 H 1.762 0.05 1 517 50 50 LYS HD3 H 1.762 0.05 1 518 50 50 LYS HE2 H 3.136 0.05 2 519 50 50 LYS HE3 H 2.912 0.05 2 520 50 50 LYS C C 175.259 0.1 1 521 50 50 LYS CA C 55.456 0.1 1 522 50 50 LYS CB C 27.745 0.1 1 523 50 50 LYS CG C 24.196 0.1 1 524 50 50 LYS CD C 28.277 0.1 1 525 50 50 LYS CE C 43.334 0.1 1 526 50 50 LYS N N 119.411 0.4 1 527 51 51 THR H H 7.506 0.05 1 528 51 51 THR HA H 5.594 0.05 1 529 51 51 THR HB H 3.905 0.05 1 530 51 51 THR HG2 H 1.220 0.05 1 531 51 51 THR C C 174.115 0.1 1 532 51 51 THR CA C 62.559 0.1 1 533 51 51 THR CB C 71.600 0.1 1 534 51 51 THR CG2 C 21.186 0.1 1 535 51 51 THR N N 112.439 0.4 1 536 52 52 PHE H H 10.846 0.05 1 537 52 52 PHE HA H 6.137 0.05 1 538 52 52 PHE HB2 H 3.599 0.05 2 539 52 52 PHE HB3 H 3.255 0.05 2 540 52 52 PHE C C 175.683 0.1 1 541 52 52 PHE CA C 56.595 0.1 1 542 52 52 PHE CB C 43.379 0.1 1 543 52 52 PHE N N 130.499 0.4 1 544 53 53 THR H H 9.334 0.05 1 545 53 53 THR HA H 5.546 0.05 1 546 53 53 THR HB H 4.000 0.05 1 547 53 53 THR HG2 H 1.337 0.05 1 548 53 53 THR C C 171.780 0.1 1 549 53 53 THR CA C 60.350 0.1 1 550 53 53 THR CB C 71.961 0.1 1 551 53 53 THR CG2 C 20.970 0.1 1 552 53 53 THR N N 112.200 0.4 1 553 54 54 VAL H H 8.263 0.05 1 554 54 54 VAL HA H 4.718 0.05 1 555 54 54 VAL HB H -0.344 0.05 1 556 54 54 VAL HG1 H 0.023 0.05 2 557 54 54 VAL HG2 H 0.655 0.05 2 558 54 54 VAL C C 172.365 0.1 1 559 54 54 VAL CA C 58.621 0.1 1 560 54 54 VAL CB C 32.614 0.1 1 561 54 54 VAL CG1 C 21.886 0.1 2 562 54 54 VAL CG2 C 19.664 0.1 2 563 54 54 VAL N N 118.240 0.4 1 564 55 55 THR H H 8.517 0.05 1 565 55 55 THR HA H 4.862 0.05 1 566 55 55 THR HB H 4.019 0.05 1 567 55 55 THR HG2 H 1.507 0.05 1 568 55 55 THR C C 173.940 0.1 1 569 55 55 THR CA C 61.337 0.1 1 570 55 55 THR CB C 72.229 0.1 1 571 55 55 THR CG2 C 21.203 0.1 1 572 55 55 THR N N 124.280 0.4 1 573 56 56 GLU H H 8.007 0.05 1 574 56 56 GLU HA H 4.595 0.05 1 575 56 56 GLU HB2 H 2.432 0.05 2 576 56 56 GLU HB3 H 2.097 0.05 2 577 56 56 GLU HG2 H 2.347 0.05 1 578 56 56 GLU HG3 H 2.347 0.05 1 579 56 56 GLU C C 180.402 0.1 1 580 56 56 GLU CA C 57.562 0.1 1 581 56 56 GLU CB C 33.265 0.1 1 582 56 56 GLU CG C 38.915 0.1 1 583 56 56 GLU N N 131.006 0.4 1 stop_ save_