data_27197 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Dm. Par3 PDZ1 domain ; _BMRB_accession_number 27197 _BMRB_flat_file_name bmr27197.str _Entry_type original _Submission_date 2017-08-02 _Accession_date 2017-08-02 _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 Salomon Paulin . . 2 Renschler Fabian A. . 3 Bruekner Susanne R. . 4 Wiesner Silke . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 487 "13C chemical shifts" 374 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27198 'Chemical Shift Assignments for Dm. Par3 PDZ3 domain' 27203 'Chemical Shift Assignments for Dm. Par3 PDZ2 domain' 27204 'Chemical Shift Assignments for Hs. Par3 PDZ2 domain' 27205 'Chemical Shift Assignments for Hs. Par3 PDZ3 domain' stop_ _Original_release_date 2017-08-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for the interaction between the cell polarity proteins Par3 and Par6 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29440511 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Renschler Fabian A. . 2 Bruekner Susanne R. . 3 Salomon Paulin L. . 4 Mukherjee Amrita . . 5 Kullmann Lars . . 6 Schutz-Stoffregen Mira C. . 7 Henzler Christine . . 8 Pawson Tony . . 9 Krahn Michael P. . 10 Wiesner Silke . . stop_ _Journal_abbreviation 'Sci. Signal.' _Journal_name_full 'Science signaling' _Journal_volume 11 _Journal_issue 517 _Journal_ISSN 1937-9145 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9899 _Page_last 9899 _Year 2018 _Details . loop_ _Keyword 'PDZ domain' 'Par proteins' Par3 Par6 'cell polarity' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Dm. Par3 PDZ1 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Dm. Par3 PDZ1 domain' $Par3_PDZ1_domain 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_Par3_PDZ1_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Par3 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Establishment and maintenance of cell poarity' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GAMGDGEMLLIINEYGSPLG LTALPDKEHGGGLLVQHVEP GSRAERGRLRRDDRILEING IKLIGLTESQVQEQLRRALE SSELRVRVLRGDRN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 GLY 5 5 ASP 6 6 GLY 7 7 GLU 8 8 MET 9 9 LEU 10 10 LEU 11 11 ILE 12 12 ILE 13 13 ASN 14 14 GLU 15 15 TYR 16 16 GLY 17 17 SER 18 18 PRO 19 19 LEU 20 20 GLY 21 21 LEU 22 22 THR 23 23 ALA 24 24 LEU 25 25 PRO 26 26 ASP 27 27 LYS 28 28 GLU 29 29 HIS 30 30 GLY 31 31 GLY 32 32 GLY 33 33 LEU 34 34 LEU 35 35 VAL 36 36 GLN 37 37 HIS 38 38 VAL 39 39 GLU 40 40 PRO 41 41 GLY 42 42 SER 43 43 ARG 44 44 ALA 45 45 GLU 46 46 ARG 47 47 GLY 48 48 ARG 49 49 LEU 50 50 ARG 51 51 ARG 52 52 ASP 53 53 ASP 54 54 ARG 55 55 ILE 56 56 LEU 57 57 GLU 58 58 ILE 59 59 ASN 60 60 GLY 61 61 ILE 62 62 LYS 63 63 LEU 64 64 ILE 65 65 GLY 66 66 LEU 67 67 THR 68 68 GLU 69 69 SER 70 70 GLN 71 71 VAL 72 72 GLN 73 73 GLU 74 74 GLN 75 75 LEU 76 76 ARG 77 77 ARG 78 78 ALA 79 79 LEU 80 80 GLU 81 81 SER 82 82 SER 83 83 GLU 84 84 LEU 85 85 ARG 86 86 VAL 87 87 ARG 88 88 VAL 89 89 LEU 90 90 ARG 91 91 GLY 92 92 ASP 93 93 ARG 94 94 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 FlyBase FBpp0110299 'Bazooka (baz)' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Par3_PDZ1_domain 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $Par3_PDZ1_domain 'recombinant technology' . Escherichia coli . pETM-30 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Par3_PDZ1_domain 1 mM '[U-100% 13C; U-100% 15N]' NaCl 150 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.03 '% w/v' 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 0 internal indirect . . . . water H 1 protons ppm 4.8 internal indirect . . . 1 water N 15 protons ppm 0 internal indirect . . . . 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 $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HNHA' '3D 1H-15N NOESY' '3D HNCO' '3D HNCACO' '3D H(CCO)NH' '3D HCCH-TOCSY' 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 'Dm. Par3 PDZ1 domain' _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 5 5 ASP H H 8.240 0.000 1 2 5 5 ASP HA H 4.586 0.000 1 3 5 5 ASP HB2 H 2.654 0.000 2 4 5 5 ASP HB3 H 2.558 0.000 2 5 5 5 ASP C C 173.938 0.000 1 6 5 5 ASP CA C 54.699 0.000 1 7 5 5 ASP CB C 41.620 0.000 1 8 5 5 ASP N N 119.513 0.000 1 9 6 6 GLY H H 8.263 0.000 1 10 6 6 GLY HA2 H 4.013 0.000 1 11 6 6 GLY HA3 H 4.013 0.000 1 12 6 6 GLY C C 170.488 0.000 1 13 6 6 GLY CA C 45.212 0.000 1 14 6 6 GLY N N 107.389 0.000 1 15 7 7 GLU H H 8.863 0.000 1 16 7 7 GLU HA H 4.592 0.000 1 17 7 7 GLU HB2 H 1.917 0.002 2 18 7 7 GLU HB3 H 1.846 0.000 2 19 7 7 GLU HG2 H 2.173 0.000 1 20 7 7 GLU HG3 H 2.173 0.000 1 21 7 7 GLU C C 171.888 0.000 1 22 7 7 GLU CA C 54.970 0.000 1 23 7 7 GLU CB C 33.143 0.000 1 24 7 7 GLU CG C 36.385 0.074 1 25 7 7 GLU N N 120.795 0.000 1 26 8 8 MET H H 8.689 0.000 1 27 8 8 MET HA H 5.205 0.000 1 28 8 8 MET HB2 H 2.481 0.000 2 29 8 8 MET HB3 H 2.391 0.000 2 30 8 8 MET HG2 H 2.046 0.000 2 31 8 8 MET HG3 H 1.858 0.000 2 32 8 8 MET C C 172.690 0.000 1 33 8 8 MET CA C 54.202 0.002 1 34 8 8 MET CB C 31.539 0.000 1 35 8 8 MET CG C 31.958 0.000 1 36 8 8 MET N N 123.131 0.000 1 37 9 9 LEU H H 9.355 0.000 1 38 9 9 LEU HA H 4.710 0.000 1 39 9 9 LEU HB2 H 1.553 0.000 1 40 9 9 LEU HB3 H 1.553 0.000 1 41 9 9 LEU HG H 1.553 0.000 1 42 9 9 LEU C C 172.325 0.000 1 43 9 9 LEU CA C 53.714 0.000 1 44 9 9 LEU CB C 43.533 0.000 1 45 9 9 LEU CG C 27.076 0.000 1 46 9 9 LEU CD1 C 26.014 0.000 2 47 9 9 LEU CD2 C 22.447 0.000 2 48 9 9 LEU N N 127.600 0.000 1 49 10 10 LEU H H 8.385 0.000 1 50 10 10 LEU HA H 5.072 0.000 1 51 10 10 LEU HB2 H 1.704 0.000 2 52 10 10 LEU HB3 H 1.362 0.000 2 53 10 10 LEU HG H 1.324 0.000 1 54 10 10 LEU HD1 H 0.803 0.000 2 55 10 10 LEU HD2 H 0.759 0.000 2 56 10 10 LEU C C 172.484 0.000 1 57 10 10 LEU CA C 54.144 0.035 1 58 10 10 LEU CB C 44.099 0.029 1 59 10 10 LEU CG C 28.064 0.035 1 60 10 10 LEU CD1 C 25.731 0.066 2 61 10 10 LEU CD2 C 23.999 0.019 2 62 10 10 LEU N N 124.248 0.000 1 63 11 11 ILE H H 9.338 0.000 1 64 11 11 ILE HA H 4.319 0.001 1 65 11 11 ILE HB H 1.859 0.001 1 66 11 11 ILE HG12 H 1.112 0.001 2 67 11 11 ILE HG13 H 1.422 0.004 2 68 11 11 ILE HG2 H 0.736 0.000 1 69 11 11 ILE HD1 H 0.739 0.000 1 70 11 11 ILE C C 171.842 0.000 1 71 11 11 ILE CA C 60.147 0.136 1 72 11 11 ILE CB C 40.059 0.039 1 73 11 11 ILE CG1 C 28.741 0.107 1 74 11 11 ILE CG2 C 18.569 0.000 1 75 11 11 ILE CD1 C 14.091 0.194 1 76 11 11 ILE N N 128.209 0.000 1 77 12 12 ILE H H 8.583 0.000 1 78 12 12 ILE HA H 4.218 0.000 1 79 12 12 ILE HB H 1.893 0.000 1 80 12 12 ILE HG12 H 1.478 0.000 2 81 12 12 ILE HG13 H 1.353 0.000 2 82 12 12 ILE HG2 H 0.951 0.000 1 83 12 12 ILE HD1 H 0.823 0.000 1 84 12 12 ILE C C 172.346 0.000 1 85 12 12 ILE CA C 60.854 0.000 1 86 12 12 ILE CB C 37.803 0.000 1 87 12 12 ILE CG1 C 27.565 0.000 1 88 12 12 ILE CG2 C 17.872 0.000 1 89 12 12 ILE CD1 C 11.684 0.000 1 90 12 12 ILE N N 128.615 0.000 1 91 13 13 ASN H H 8.215 0.000 1 92 13 13 ASN HA H 4.731 0.000 1 93 13 13 ASN HB2 H 2.791 0.000 2 94 13 13 ASN HB3 H 2.324 0.000 2 95 13 13 ASN C C 170.973 0.000 1 96 13 13 ASN CA C 52.332 0.000 1 97 13 13 ASN CB C 40.395 0.000 1 98 13 13 ASN N N 124.858 0.000 1 99 14 14 GLU H H 7.787 0.000 1 100 14 14 GLU HA H 4.367 0.000 1 101 14 14 GLU HB2 H 1.892 0.000 2 102 14 14 GLU HB3 H 1.754 0.000 2 103 14 14 GLU HG2 H 2.105 0.000 1 104 14 14 GLU HG3 H 2.105 0.000 1 105 14 14 GLU C C 172.278 0.000 1 106 14 14 GLU CA C 55.652 0.015 1 107 14 14 GLU CB C 32.082 0.030 1 108 14 14 GLU CG C 36.440 0.050 1 109 14 14 GLU N N 123.842 0.000 1 110 15 15 TYR H H 8.586 0.000 1 111 15 15 TYR HA H 4.316 0.000 1 112 15 15 TYR HB2 H 3.049 0.000 2 113 15 15 TYR HB3 H 2.916 0.000 2 114 15 15 TYR C C 174.529 0.000 1 115 15 15 TYR CA C 59.859 0.000 1 116 15 15 TYR CB C 38.024 0.000 1 117 15 15 TYR N N 124.673 0.000 1 118 16 16 GLY H H 8.538 0.000 1 119 16 16 GLY HA2 H 4.007 0.000 2 120 16 16 GLY HA3 H 3.459 0.000 2 121 16 16 GLY C C 171.045 0.000 1 122 16 16 GLY CA C 45.466 0.000 1 123 16 16 GLY N N 114.244 0.000 1 124 17 17 SER H H 7.910 0.000 1 125 17 17 SER HA H 4.991 0.000 1 126 17 17 SER HB2 H 3.849 0.000 2 127 17 17 SER HB3 H 3.779 0.000 2 128 17 17 SER C C 169.574 0.000 1 129 17 17 SER CA C 55.408 0.025 1 130 17 17 SER CB C 64.121 0.066 1 131 17 17 SER N N 116.326 0.000 1 132 19 19 LEU HA H 4.202 0.000 1 133 19 19 LEU HB2 H 1.859 0.000 2 134 19 19 LEU HB3 H 1.698 0.000 2 135 19 19 LEU HG H 1.587 0.000 1 136 19 19 LEU HD1 H 0.852 0.000 2 137 19 19 LEU HD2 H 0.881 0.000 2 138 19 19 LEU C C 173.859 0.000 1 139 19 19 LEU CA C 57.410 0.000 1 140 19 19 LEU CB C 42.697 0.000 1 141 19 19 LEU CG C 27.560 0.000 1 142 19 19 LEU CD1 C 26.170 0.000 2 143 19 19 LEU CD2 C 23.869 0.000 2 144 20 20 GLY H H 8.398 0.000 1 145 20 20 GLY HA2 H 4.399 0.000 2 146 20 20 GLY HA3 H 3.761 0.000 2 147 20 20 GLY C C 171.065 0.000 1 148 20 20 GLY CA C 45.591 0.000 1 149 20 20 GLY N N 127.905 0.000 1 150 21 21 LEU H H 7.405 0.000 1 151 21 21 LEU HA H 4.884 0.000 1 152 21 21 LEU HB2 H 1.753 0.000 1 153 21 21 LEU HB3 H 1.753 0.000 1 154 21 21 LEU HG H 1.418 0.000 1 155 21 21 LEU HD1 H 0.817 0.000 2 156 21 21 LEU HD2 H 0.643 0.000 2 157 21 21 LEU C C 172.462 0.000 1 158 21 21 LEU CA C 53.466 0.093 1 159 21 21 LEU CB C 46.339 0.048 1 160 21 21 LEU CG C 27.263 0.000 1 161 21 21 LEU CD1 C 25.961 0.000 2 162 21 21 LEU CD2 C 25.682 0.000 2 163 21 21 LEU N N 120.338 0.000 1 164 22 22 THR H H 8.632 0.000 1 165 22 22 THR HA H 4.670 0.000 1 166 22 22 THR HB H 4.127 0.000 1 167 22 22 THR HG2 H 1.227 0.000 1 168 22 22 THR C C 170.216 0.000 1 169 22 22 THR CA C 62.744 0.114 1 170 22 22 THR CB C 69.892 0.048 1 171 22 22 THR CG2 C 21.320 0.059 1 172 22 22 THR N N 122.369 0.000 1 173 23 23 ALA H H 9.268 0.000 1 174 23 23 ALA HA H 5.267 0.000 1 175 23 23 ALA HB H 1.118 0.000 1 176 23 23 ALA C C 171.385 0.000 1 177 23 23 ALA CA C 50.675 0.000 1 178 23 23 ALA CB C 22.534 0.000 1 179 23 23 ALA N N 131.155 0.000 1 180 24 24 LEU H H 8.634 0.000 1 181 24 24 LEU HA H 4.973 0.000 1 182 24 24 LEU HG H 1.557 0.000 1 183 24 24 LEU HD1 H 0.910 0.000 2 184 24 24 LEU HD2 H 0.942 0.000 2 185 24 24 LEU C C 171.317 0.000 1 186 24 24 LEU CA C 52.189 0.057 1 187 24 24 LEU CB C 44.851 0.086 1 188 24 24 LEU CG C 27.647 0.023 1 189 24 24 LEU CD1 C 25.292 0.100 2 190 24 24 LEU CD2 C 24.160 0.070 2 191 24 24 LEU N N 122.014 0.000 1 192 25 25 PRO HA H 4.597 0.000 1 193 25 25 PRO HB2 H 2.364 0.000 2 194 25 25 PRO HB3 H 1.939 0.000 2 195 25 25 PRO HG2 H 2.241 0.000 2 196 25 25 PRO HG3 H 1.838 0.000 2 197 25 25 PRO HD2 H 3.762 0.000 1 198 25 25 PRO HD3 H 3.762 0.000 1 199 25 25 PRO C C 173.125 0.000 1 200 25 25 PRO CA C 63.616 0.000 1 201 25 25 PRO CB C 32.151 0.000 1 202 25 25 PRO CG C 28.109 0.000 1 203 25 25 PRO CD C 50.592 0.000 1 204 26 26 ASP H H 8.232 0.000 1 205 26 26 ASP HA H 4.713 0.000 1 206 26 26 ASP HB2 H 2.596 0.000 2 207 26 26 ASP HB3 H 2.301 0.000 2 208 26 26 ASP C C 173.585 0.000 1 209 26 26 ASP CA C 53.505 0.000 1 210 26 26 ASP CB C 42.557 0.000 1 211 26 26 ASP N N 123.963 0.000 1 212 27 27 LYS H H 8.469 0.000 1 213 27 27 LYS HA H 4.217 0.000 1 214 27 27 LYS C C 175.103 0.000 1 215 27 27 LYS CA C 57.799 0.000 1 216 27 27 LYS CB C 33.323 0.000 1 217 27 27 LYS N N 124.705 0.000 1 218 28 28 GLU H H 8.372 0.000 1 219 28 28 GLU HA H 4.127 0.000 1 220 28 28 GLU HB2 H 1.768 0.000 2 221 28 28 GLU HB3 H 1.701 0.000 2 222 28 28 GLU HG2 H 2.107 0.000 2 223 28 28 GLU HG3 H 1.998 0.000 2 224 28 28 GLU C C 174.117 0.000 1 225 28 28 GLU CA C 57.613 0.000 1 226 28 28 GLU CB C 30.261 0.000 1 227 28 28 GLU CG C 36.351 0.000 1 228 28 28 GLU N N 119.526 0.000 1 229 29 29 HIS H H 8.343 0.000 1 230 29 29 HIS HA H 4.634 0.000 1 231 29 29 HIS HB2 H 3.324 0.000 2 232 29 29 HIS HB3 H 3.118 0.000 2 233 29 29 HIS C C 172.965 0.000 1 234 29 29 HIS CA C 56.434 0.000 1 235 29 29 HIS CB C 29.725 0.000 1 236 29 29 HIS N N 116.428 0.000 1 237 30 30 GLY H H 7.981 0.000 1 238 30 30 GLY HA2 H 4.200 0.000 2 239 30 30 GLY HA3 H 3.743 0.000 2 240 30 30 GLY C C 171.803 0.000 1 241 30 30 GLY CA C 45.845 0.000 1 242 30 30 GLY N N 107.694 0.000 1 243 31 31 GLY H H 8.062 0.000 1 244 31 31 GLY HA2 H 4.484 0.000 2 245 31 31 GLY HA3 H 3.945 0.000 2 246 31 31 GLY C C 170.849 0.000 1 247 31 31 GLY CA C 44.904 0.000 1 248 31 31 GLY N N 108.608 0.000 1 249 32 32 GLY H H 8.491 0.000 1 250 32 32 GLY HA2 H 4.396 0.000 2 251 32 32 GLY HA3 H 3.540 0.000 2 252 32 32 GLY C C 170.515 0.000 1 253 32 32 GLY CA C 44.996 0.000 1 254 32 32 GLY N N 131.358 0.000 1 255 33 33 LEU H H 8.068 0.000 1 256 33 33 LEU HA H 4.857 0.000 1 257 33 33 LEU HB2 H 1.507 0.000 2 258 33 33 LEU HB3 H 1.132 0.000 2 259 33 33 LEU HG H 1.350 0.000 1 260 33 33 LEU HD1 H 0.640 0.000 1 261 33 33 LEU HD2 H 0.640 0.000 1 262 33 33 LEU C C 171.781 0.000 1 263 33 33 LEU CA C 53.368 0.000 1 264 33 33 LEU CB C 46.828 0.000 1 265 33 33 LEU CG C 27.203 0.000 1 266 33 33 LEU CD1 C 23.636 0.000 1 267 33 33 LEU CD2 C 23.636 0.000 1 268 33 33 LEU N N 119.983 0.000 1 269 34 34 LEU H H 9.357 0.000 1 270 34 34 LEU HA H 4.960 0.000 1 271 34 34 LEU HB2 H 1.761 0.000 2 272 34 34 LEU HB3 H 1.391 0.000 2 273 34 34 LEU HD1 H 0.881 0.000 2 274 34 34 LEU HD2 H 0.855 0.000 2 275 34 34 LEU C C 174.072 0.000 1 276 34 34 LEU CA C 53.812 0.000 1 277 34 34 LEU CB C 44.579 0.000 1 278 34 34 LEU CD1 C 25.420 0.000 2 279 34 34 LEU CD2 C 23.814 0.000 2 280 34 34 LEU N N 125.365 0.000 1 281 35 35 VAL H H 9.203 0.000 1 282 35 35 VAL HA H 3.791 0.000 1 283 35 35 VAL HB H 2.389 0.000 1 284 35 35 VAL HG1 H 0.907 0.000 2 285 35 35 VAL HG2 H 0.576 0.000 2 286 35 35 VAL C C 172.873 0.000 1 287 35 35 VAL CA C 64.506 0.009 1 288 35 35 VAL CB C 31.257 0.017 1 289 35 35 VAL CG1 C 22.860 0.000 2 290 35 35 VAL CG2 C 22.771 0.043 2 291 35 35 VAL N N 126.686 0.000 1 292 36 36 GLN H H 9.035 0.000 1 293 36 36 GLN HA H 4.415 0.000 1 294 36 36 GLN HB2 H 2.043 0.000 2 295 36 36 GLN HB3 H 1.814 0.000 2 296 36 36 GLN HG2 H 2.345 0.000 2 297 36 36 GLN HG3 H 2.249 0.000 2 298 36 36 GLN C C 172.576 0.000 1 299 36 36 GLN CA C 56.771 0.000 1 300 36 36 GLN CB C 31.234 0.000 1 301 36 36 GLN CG C 34.220 0.000 1 302 36 36 GLN N N 130.748 0.000 1 303 37 37 HIS H H 7.715 0.000 1 304 37 37 HIS HA H 4.615 0.000 1 305 37 37 HIS HB2 H 3.134 0.000 2 306 37 37 HIS HB3 H 2.674 0.000 2 307 37 37 HIS C C 169.712 0.000 1 308 37 37 HIS CA C 57.540 0.000 1 309 37 37 HIS CB C 34.519 0.000 1 310 37 37 HIS N N 115.819 0.000 1 311 38 38 VAL H H 7.687 0.000 1 312 38 38 VAL HA H 4.419 0.000 1 313 38 38 VAL HB H 1.577 0.000 1 314 38 38 VAL HG1 H 0.566 0.000 2 315 38 38 VAL HG2 H 0.454 0.000 2 316 38 38 VAL C C 172.049 0.000 1 317 38 38 VAL CA C 60.615 0.079 1 318 38 38 VAL CB C 34.434 0.061 1 319 38 38 VAL CG1 C 21.451 0.311 2 320 38 38 VAL CG2 C 20.855 0.133 2 321 38 38 VAL N N 124.553 0.000 1 322 39 39 GLU H H 8.817 0.000 1 323 39 39 GLU HA H 4.413 0.020 1 324 39 39 GLU HB2 H 1.953 0.000 1 325 39 39 GLU HB3 H 1.953 0.000 1 326 39 39 GLU HG2 H 2.396 0.000 1 327 39 39 GLU HG3 H 2.396 0.000 1 328 39 39 GLU C C 172.346 0.000 1 329 39 39 GLU CA C 54.460 0.195 1 330 39 39 GLU CB C 30.587 0.066 1 331 39 39 GLU CG C 35.039 0.023 1 332 39 39 GLU N N 128.209 0.000 1 333 40 40 PRO HA H 4.533 0.000 1 334 40 40 PRO HB2 H 2.399 0.000 2 335 40 40 PRO HB3 H 1.950 0.000 2 336 40 40 PRO HG2 H 2.215 0.000 2 337 40 40 PRO HG3 H 2.045 0.000 2 338 40 40 PRO HD2 H 3.765 0.000 1 339 40 40 PRO HD3 H 3.765 0.000 1 340 40 40 PRO C C 175.302 0.000 1 341 40 40 PRO CA C 64.228 0.000 1 342 40 40 PRO CB C 32.092 0.000 1 343 40 40 PRO CG C 27.858 0.000 1 344 40 40 PRO CD C 51.285 0.000 1 345 41 41 GLY H H 9.497 0.000 1 346 41 41 GLY HA2 H 4.122 0.000 2 347 41 41 GLY HA3 H 3.736 0.000 2 348 41 41 GLY C C 171.271 0.000 1 349 41 41 GLY CA C 45.822 0.000 1 350 41 41 GLY N N 114.092 0.000 1 351 42 42 SER H H 7.584 0.000 1 352 42 42 SER HA H 4.437 0.000 1 353 42 42 SER HB2 H 4.468 0.000 2 354 42 42 SER HB3 H 3.855 0.000 2 355 42 42 SER C C 172.782 0.000 1 356 42 42 SER CA C 58.310 0.000 1 357 42 42 SER CB C 67.246 0.000 1 358 42 42 SER N N 113.990 0.000 1 359 43 43 ARG H H 9.177 0.000 1 360 43 43 ARG HA H 4.000 0.000 1 361 43 43 ARG HB2 H 2.061 0.000 2 362 43 43 ARG HB3 H 1.941 0.000 2 363 43 43 ARG HG2 H 1.759 0.000 1 364 43 43 ARG HG3 H 1.759 0.000 1 365 43 43 ARG HD2 H 3.356 0.000 1 366 43 43 ARG HD3 H 3.356 0.000 1 367 43 43 ARG C C 177.295 0.000 1 368 43 43 ARG CA C 59.723 0.086 1 369 43 43 ARG CB C 30.243 0.000 1 370 43 43 ARG CG C 28.512 0.000 1 371 43 43 ARG CD C 43.377 0.000 1 372 43 43 ARG N N 120.592 0.000 1 373 44 44 ALA H H 8.517 0.000 1 374 44 44 ALA HA H 3.970 0.000 1 375 44 44 ALA HB H 1.246 0.000 1 376 44 44 ALA C C 174.706 0.000 1 377 44 44 ALA CA C 55.735 0.000 1 378 44 44 ALA CB C 19.003 0.000 1 379 44 44 ALA N N 120.592 0.000 1 380 45 45 GLU H H 7.603 0.000 1 381 45 45 GLU HA H 3.885 0.000 1 382 45 45 GLU HB2 H 2.298 0.000 2 383 45 45 GLU HB3 H 1.944 0.000 2 384 45 45 GLU HG2 H 2.234 0.000 2 385 45 45 GLU HG3 H 2.134 0.000 2 386 45 45 GLU C C 178.693 0.000 1 387 45 45 GLU CA C 59.878 0.000 1 388 45 45 GLU CB C 30.080 0.000 1 389 45 45 GLU CG C 37.609 0.000 1 390 45 45 GLU N N 119.475 0.000 1 391 46 46 ARG H H 8.563 0.000 1 392 46 46 ARG HA H 4.068 0.000 1 393 46 46 ARG HB2 H 1.989 0.000 2 394 46 46 ARG HB3 H 1.920 0.000 2 395 46 46 ARG HG2 H 1.820 0.000 2 396 46 46 ARG HG3 H 1.751 0.000 2 397 46 46 ARG HD2 H 3.252 0.000 2 398 46 46 ARG HD3 H 3.202 0.000 2 399 46 46 ARG C C 175.027 0.000 1 400 46 46 ARG CA C 59.375 0.000 1 401 46 46 ARG CB C 30.405 0.000 1 402 46 46 ARG CG C 27.977 0.000 1 403 46 46 ARG CD C 43.258 0.000 1 404 46 46 ARG N N 121.912 0.000 1 405 47 47 GLY H H 7.810 0.000 1 406 47 47 GLY HA2 H 4.340 0.000 2 407 47 47 GLY HA3 H 3.447 0.000 2 408 47 47 GLY C C 169.415 0.000 1 409 47 47 GLY CA C 45.703 0.000 1 410 47 47 GLY N N 132.069 0.000 1 411 48 48 ARG H H 7.670 0.000 1 412 48 48 ARG HA H 3.894 0.000 1 413 48 48 ARG HB2 H 2.473 0.000 2 414 48 48 ARG HB3 H 1.999 0.000 2 415 48 48 ARG HG2 H 1.559 0.000 1 416 48 48 ARG HG3 H 1.559 0.000 1 417 48 48 ARG HD2 H 3.232 0.000 1 418 48 48 ARG HD3 H 3.232 0.000 1 419 48 48 ARG C C 173.332 0.000 1 420 48 48 ARG CA C 58.073 0.000 1 421 48 48 ARG CB C 25.967 0.000 1 422 48 48 ARG CG C 28.095 0.000 1 423 48 48 ARG CD C 43.436 0.000 1 424 48 48 ARG N N 107.694 0.000 1 425 49 49 LEU H H 7.504 0.000 1 426 49 49 LEU HA H 4.322 0.000 1 427 49 49 LEU HB2 H 1.426 0.000 2 428 49 49 LEU HB3 H 1.109 0.000 2 429 49 49 LEU HG H 1.541 0.000 1 430 49 49 LEU HD1 H 0.800 0.000 1 431 49 49 LEU HD2 H 0.800 0.000 1 432 49 49 LEU C C 173.057 0.000 1 433 49 49 LEU CA C 55.646 0.000 1 434 49 49 LEU CB C 43.810 0.000 1 435 49 49 LEU CG C 27.501 0.000 1 436 49 49 LEU CD1 C 26.312 0.000 1 437 49 49 LEU CD2 C 26.312 0.000 1 438 49 49 LEU N N 120.897 0.000 1 439 50 50 ARG H H 9.280 0.000 1 440 50 50 ARG HA H 4.453 0.000 1 441 50 50 ARG HB2 H 1.713 0.000 1 442 50 50 ARG HB3 H 1.713 0.000 1 443 50 50 ARG HG2 H 1.585 0.000 2 444 50 50 ARG HG3 H 1.454 0.000 2 445 50 50 ARG HD2 H 3.211 0.000 2 446 50 50 ARG HD3 H 3.046 0.000 2 447 50 50 ARG C C 171.842 0.000 1 448 50 50 ARG CA C 54.729 0.000 1 449 50 50 ARG CB C 35.165 0.000 1 450 50 50 ARG CG C 28.192 0.000 1 451 50 50 ARG CD C 43.812 0.000 1 452 50 50 ARG N N 122.623 0.000 1 453 51 51 ARG H H 8.408 0.000 1 454 51 51 ARG HA H 3.470 0.000 1 455 51 51 ARG HB2 H 1.726 0.000 2 456 51 51 ARG HB3 H 1.615 0.000 2 457 51 51 ARG HG2 H 1.560 0.000 1 458 51 51 ARG HG3 H 1.560 0.000 1 459 51 51 ARG HD2 H 3.343 0.000 2 460 51 51 ARG HD3 H 3.228 0.000 2 461 51 51 ARG C C 173.744 0.000 1 462 51 51 ARG CA C 58.312 0.000 1 463 51 51 ARG CB C 30.080 0.000 1 464 51 51 ARG CG C 27.263 0.001 1 465 51 51 ARG CD C 43.677 0.011 1 466 51 51 ARG N N 119.881 0.000 1 467 52 52 ASP H H 8.829 0.000 1 468 52 52 ASP HA H 4.217 0.000 1 469 52 52 ASP HB2 H 3.254 0.000 2 470 52 52 ASP HB3 H 2.901 0.000 2 471 52 52 ASP C C 172.094 0.000 1 472 52 52 ASP CA C 57.747 0.000 1 473 52 52 ASP CB C 39.210 0.000 1 474 52 52 ASP N N 119.272 0.000 1 475 53 53 ASP H H 7.972 0.000 1 476 53 53 ASP HA H 4.697 0.000 1 477 53 53 ASP HB2 H 2.715 0.000 2 478 53 53 ASP HB3 H 2.182 0.000 2 479 53 53 ASP C C 172.679 0.000 1 480 53 53 ASP CA C 56.208 0.000 1 481 53 53 ASP CB C 41.886 0.000 1 482 53 53 ASP N N 121.201 0.000 1 483 54 54 ARG H H 8.598 0.000 1 484 54 54 ARG HA H 5.214 0.000 1 485 54 54 ARG HB2 H 1.826 0.000 2 486 54 54 ARG HB3 H 1.652 0.000 2 487 54 54 ARG HG2 H 1.578 0.000 2 488 54 54 ARG HG3 H 1.321 0.000 2 489 54 54 ARG HD2 H 3.194 0.000 2 490 54 54 ARG HD3 H 3.056 0.000 2 491 54 54 ARG C C 173.378 0.000 1 492 54 54 ARG CA C 54.581 0.000 1 493 54 54 ARG CB C 32.831 0.000 1 494 54 54 ARG CG C 28.036 0.000 1 495 54 54 ARG CD C 43.496 0.000 1 496 54 54 ARG N N 120.287 0.000 1 497 55 55 ILE H H 9.453 0.000 1 498 55 55 ILE HA H 4.314 0.000 1 499 55 55 ILE HB H 1.737 0.000 1 500 55 55 ILE HG12 H 0.719 0.000 1 501 55 55 ILE HG13 H 0.719 0.000 1 502 55 55 ILE HG2 H 0.811 0.000 1 503 55 55 ILE HD1 H 0.625 0.000 1 504 55 55 ILE C C 172.816 0.000 1 505 55 55 ILE CA C 61.801 0.000 1 506 55 55 ILE CB C 39.312 0.000 1 507 55 55 ILE CG1 C 27.441 0.000 1 508 55 55 ILE CG2 C 17.809 0.000 1 509 55 55 ILE CD1 C 12.873 0.000 1 510 55 55 ILE N N 124.858 0.000 1 511 56 56 LEU H H 8.813 0.000 1 512 56 56 LEU HA H 4.514 0.000 1 513 56 56 LEU HB2 H 1.669 0.000 2 514 56 56 LEU HB3 H 1.414 0.000 2 515 56 56 LEU HG H 1.663 0.000 1 516 56 56 LEU HD1 H 0.816 0.000 2 517 56 56 LEU HD2 H 0.773 0.000 2 518 56 56 LEU C C 174.729 0.000 1 519 56 56 LEU CA C 55.124 0.000 1 520 56 56 LEU CB C 44.666 0.000 1 521 56 56 LEU CG C 27.456 0.000 1 522 56 56 LEU CD1 C 25.787 0.000 2 523 56 56 LEU CD2 C 22.779 0.000 2 524 56 56 LEU N N 124.756 0.000 1 525 57 57 GLU H H 7.477 0.000 1 526 57 57 GLU HA H 5.174 0.000 1 527 57 57 GLU HB2 H 2.017 0.000 2 528 57 57 GLU HB3 H 1.829 0.000 2 529 57 57 GLU HG2 H 1.914 0.000 1 530 57 57 GLU HG3 H 1.914 0.000 1 531 57 57 GLU C C 171.762 0.000 1 532 57 57 GLU CA C 55.558 0.000 1 533 57 57 GLU CB C 35.465 0.000 1 534 57 57 GLU CG C 36.658 0.000 1 535 57 57 GLU N N 120.084 0.000 1 536 58 58 ILE H H 8.410 0.000 1 537 58 58 ILE HA H 4.677 0.000 1 538 58 58 ILE HB H 1.501 0.000 1 539 58 58 ILE HG12 H 0.852 0.000 1 540 58 58 ILE HG13 H 0.852 0.000 1 541 58 58 ILE HG2 H 0.790 0.000 1 542 58 58 ILE HD1 H 0.702 0.000 1 543 58 58 ILE C C 171.682 0.000 1 544 58 58 ILE CA C 60.618 0.000 1 545 58 58 ILE CB C 41.790 0.000 1 546 58 58 ILE CG1 C 27.560 0.000 1 547 58 58 ILE CG2 C 17.571 0.000 1 548 58 58 ILE CD1 C 13.825 0.000 1 549 58 58 ILE N N 122.405 0.000 1 550 59 59 ASN H H 9.915 0.000 1 551 59 59 ASN HA H 4.372 0.000 1 552 59 59 ASN HB2 H 3.162 0.000 2 553 59 59 ASN HB3 H 2.797 0.000 2 554 59 59 ASN C C 172.094 0.000 1 555 59 59 ASN CA C 54.847 0.000 1 556 59 59 ASN CB C 36.490 0.000 1 557 59 59 ASN N N 129.834 0.000 1 558 60 60 GLY H H 9.012 0.000 1 559 60 60 GLY HA2 H 4.118 0.000 2 560 60 60 GLY HA3 H 3.609 0.000 2 561 60 60 GLY C C 170.744 0.000 1 562 60 60 GLY CA C 45.438 0.000 1 563 60 60 GLY N N 129.225 0.000 1 564 61 61 ILE H H 7.990 0.000 1 565 61 61 ILE HA H 4.249 0.000 1 566 61 61 ILE HB H 2.133 0.000 1 567 61 61 ILE HG12 H 1.425 0.000 2 568 61 61 ILE HG13 H 1.347 0.000 2 569 61 61 ILE HG2 H 0.762 0.000 1 570 61 61 ILE HD1 H 0.785 0.000 1 571 61 61 ILE C C 172.931 0.000 1 572 61 61 ILE CA C 58.875 0.000 1 573 61 61 ILE CB C 37.048 0.000 1 574 61 61 ILE CG1 C 26.786 0.002 1 575 61 61 ILE CG2 C 16.630 0.034 1 576 61 61 ILE CD1 C 10.480 0.000 1 577 61 61 ILE N N 122.826 0.000 1 578 62 62 LYS H H 8.673 0.000 1 579 62 62 LYS HA H 4.238 0.000 1 580 62 62 LYS HB2 H 1.886 0.000 2 581 62 62 LYS HB3 H 1.816 0.000 2 582 62 62 LYS HG2 H 1.442 0.000 1 583 62 62 LYS HG3 H 1.442 0.000 1 584 62 62 LYS HD2 H 1.696 0.000 1 585 62 62 LYS HD3 H 1.696 0.000 1 586 62 62 LYS HE2 H 3.011 0.000 1 587 62 62 LYS HE3 H 3.011 0.000 1 588 62 62 LYS C C 173.973 0.000 1 589 62 62 LYS CA C 57.718 0.000 1 590 62 62 LYS CB C 33.056 0.000 1 591 62 62 LYS CG C 24.920 0.000 1 592 62 62 LYS CD C 29.578 0.000 1 593 62 62 LYS CE C 42.129 0.000 1 594 62 62 LYS N N 128.412 0.000 1 595 63 63 LEU H H 8.153 0.000 1 596 63 63 LEU HA H 4.351 0.000 1 597 63 63 LEU HB2 H 1.535 0.000 1 598 63 63 LEU HB3 H 1.535 0.000 1 599 63 63 LEU HG H 1.646 0.000 1 600 63 63 LEU HD1 H 0.820 0.000 2 601 63 63 LEU HD2 H 0.726 0.000 2 602 63 63 LEU C C 175.199 0.000 1 603 63 63 LEU CA C 55.380 0.000 1 604 63 63 LEU CB C 42.508 0.000 1 605 63 63 LEU CG C 27.620 0.000 1 606 63 63 LEU CD1 C 25.717 0.000 2 607 63 63 LEU CD2 C 21.495 0.000 2 608 63 63 LEU N N 119.314 0.000 1 609 64 64 ILE H H 7.635 0.000 1 610 64 64 ILE HA H 3.930 0.000 1 611 64 64 ILE HB H 1.875 0.000 1 612 64 64 ILE HG12 H 1.582 0.000 2 613 64 64 ILE HG13 H 1.258 0.000 2 614 64 64 ILE HG2 H 0.942 0.000 1 615 64 64 ILE HD1 H 0.878 0.000 1 616 64 64 ILE C C 173.664 0.000 1 617 64 64 ILE CA C 62.431 0.000 1 618 64 64 ILE CB C 37.397 0.000 1 619 64 64 ILE CG1 C 28.401 0.000 1 620 64 64 ILE CG2 C 17.174 0.000 1 621 64 64 ILE CD1 C 12.642 0.000 1 622 64 64 ILE N N 120.084 0.000 1 623 65 65 GLY H H 8.856 0.000 1 624 65 65 GLY HA2 H 4.250 0.000 2 625 65 65 GLY HA3 H 3.723 0.000 2 626 65 65 GLY C C 171.546 0.000 1 627 65 65 GLY CA C 45.438 0.000 1 628 65 65 GLY N N 115.514 0.000 1 629 66 66 LEU H H 7.427 0.000 1 630 66 66 LEU HA H 4.674 0.000 1 631 66 66 LEU HB2 H 1.925 0.000 1 632 66 66 LEU HB3 H 1.925 0.000 1 633 66 66 LEU HD1 H 0.805 0.000 2 634 66 66 LEU HD2 H 0.768 0.000 2 635 66 66 LEU C C 175.520 0.000 1 636 66 66 LEU CA C 54.611 0.000 1 637 66 66 LEU CB C 42.744 0.000 1 638 66 66 LEU CD1 C 25.955 0.000 2 639 66 66 LEU CD2 C 22.544 0.000 2 640 66 66 LEU N N 120.389 0.000 1 641 67 67 THR H H 8.840 0.000 1 642 67 67 THR HA H 4.499 0.158 1 643 67 67 THR HB H 4.773 0.000 1 644 67 67 THR HG2 H 6.446 8.833 1 645 67 67 THR C C 172.415 0.000 1 646 67 67 THR CA C 61.268 0.110 1 647 67 67 THR CB C 71.140 0.030 1 648 67 67 THR CG2 C 21.771 0.019 1 649 67 67 THR N N 112.670 0.000 1 650 68 68 GLU H H 9.128 0.000 1 651 68 68 GLU HA H 3.956 0.000 1 652 68 68 GLU HB2 H 2.104 0.000 1 653 68 68 GLU HB3 H 2.104 0.000 1 654 68 68 GLU HG2 H 2.400 0.000 2 655 68 68 GLU HG3 H 2.290 0.000 2 656 68 68 GLU C C 176.367 0.000 1 657 68 68 GLU CA C 60.827 0.000 1 658 68 68 GLU CB C 29.517 0.000 1 659 68 68 GLU CG C 36.839 0.000 1 660 68 68 GLU N N 120.998 0.000 1 661 69 69 SER H H 8.537 0.000 1 662 69 69 SER HA H 4.245 0.000 1 663 69 69 SER HB2 H 3.870 0.000 1 664 69 69 SER HB3 H 3.870 0.000 1 665 69 69 SER C C 175.073 0.000 1 666 69 69 SER CA C 61.683 0.000 1 667 69 69 SER CB C 62.570 0.000 1 668 69 69 SER N N 113.280 0.000 1 669 70 70 GLN H H 7.702 0.000 1 670 70 70 GLN HA H 4.127 0.000 1 671 70 70 GLN HB2 H 2.022 0.000 1 672 70 70 GLN HB3 H 2.022 0.000 1 673 70 70 GLN HG2 H 2.512 0.000 1 674 70 70 GLN HG3 H 2.512 0.000 1 675 70 70 GLN C C 177.020 0.000 1 676 70 70 GLN CA C 58.918 0.000 1 677 70 70 GLN CB C 29.730 0.000 1 678 70 70 GLN CG C 35.052 0.000 1 679 70 70 GLN N N 123.131 0.000 1 680 71 71 VAL H H 8.811 0.000 1 681 71 71 VAL HA H 3.436 0.000 1 682 71 71 VAL HB H 2.258 0.000 1 683 71 71 VAL HG1 H 1.145 0.000 2 684 71 71 VAL HG2 H 0.901 0.000 2 685 71 71 VAL C C 174.752 0.000 1 686 71 71 VAL CA C 67.883 0.000 1 687 71 71 VAL CB C 31.609 0.000 1 688 71 71 VAL CG1 C 24.984 0.000 2 689 71 71 VAL CG2 C 22.683 0.000 2 690 71 71 VAL N N 121.506 0.000 1 691 72 72 GLN H H 7.952 0.000 1 692 72 72 GLN HA H 3.976 0.000 1 693 72 72 GLN HB2 H 2.252 0.000 2 694 72 72 GLN HB3 H 2.171 0.000 2 695 72 72 GLN HG2 H 2.559 0.000 2 696 72 72 GLN HG3 H 2.443 0.000 2 697 72 72 GLN C C 176.196 0.000 1 698 72 72 GLN CA C 59.375 0.000 1 699 72 72 GLN CB C 28.401 0.000 1 700 72 72 GLN CG C 33.910 0.000 1 701 72 72 GLN N N 117.748 0.000 1 702 73 73 GLU H H 7.983 0.000 1 703 73 73 GLU HA H 4.254 0.000 1 704 73 73 GLU HB2 H 2.192 0.000 2 705 73 73 GLU HB3 H 2.084 0.000 2 706 73 73 GLU HG2 H 2.340 0.000 2 707 73 73 GLU HG3 H 2.277 0.000 2 708 73 73 GLU C C 175.508 0.000 1 709 73 73 GLU CA C 59.256 0.000 1 710 73 73 GLU CB C 29.378 0.000 1 711 73 73 GLU CG C 35.469 0.000 1 712 73 73 GLU N N 120.287 0.000 1 713 74 74 GLN H H 7.991 0.000 1 714 74 74 GLN HA H 4.088 0.000 1 715 74 74 GLN HB2 H 2.034 0.000 1 716 74 74 GLN HB3 H 2.034 0.000 1 717 74 74 GLN HG2 H 2.562 0.000 1 718 74 74 GLN HG3 H 2.562 0.000 1 719 74 74 GLN C C 176.104 0.000 1 720 74 74 GLN CA C 58.044 0.000 1 721 74 74 GLN CB C 26.884 0.000 1 722 74 74 GLN CG C 32.615 0.000 1 723 74 74 GLN N N 118.307 0.000 1 724 75 75 LEU H H 8.137 0.000 1 725 75 75 LEU HA H 3.974 0.000 1 726 75 75 LEU HB2 H 2.037 0.000 2 727 75 75 LEU HB3 H 1.283 0.000 2 728 75 75 LEU HG H 1.646 0.000 1 729 75 75 LEU HD1 H 0.873 0.000 2 730 75 75 LEU HD2 H 0.737 0.000 2 731 75 75 LEU C C 174.111 0.000 1 732 75 75 LEU CA C 58.753 0.000 1 733 75 75 LEU CB C 41.443 0.000 1 734 75 75 LEU CG C 27.025 0.000 1 735 75 75 LEU CD1 C 25.301 0.000 2 736 75 75 LEU CD2 C 22.090 0.000 2 737 75 75 LEU N N 120.795 0.000 1 738 76 76 ARG H H 7.605 0.000 1 739 76 76 ARG HA H 3.866 0.000 1 740 76 76 ARG HB2 H 1.959 0.000 1 741 76 76 ARG HB3 H 1.959 0.000 1 742 76 76 ARG HG2 H 1.768 0.000 2 743 76 76 ARG HG3 H 1.556 0.000 2 744 76 76 ARG HD2 H 3.275 0.000 2 745 76 76 ARG HD3 H 3.159 0.000 2 746 76 76 ARG C C 176.906 0.000 1 747 76 76 ARG CA C 60.130 0.000 1 748 76 76 ARG CB C 29.866 0.000 1 749 76 76 ARG CG C 27.216 0.000 1 750 76 76 ARG CD C 43.115 0.000 1 751 76 76 ARG N N 118.053 0.000 1 752 77 77 ARG H H 8.153 0.000 1 753 77 77 ARG HA H 4.005 0.000 1 754 77 77 ARG HB2 H 1.884 0.000 1 755 77 77 ARG HB3 H 1.884 0.000 1 756 77 77 ARG HG2 H 1.654 0.000 1 757 77 77 ARG HG3 H 1.654 0.000 1 758 77 77 ARG HD2 H 3.157 0.000 1 759 77 77 ARG HD3 H 3.157 0.000 1 760 77 77 ARG C C 177.238 0.000 1 761 77 77 ARG CA C 59.197 0.000 1 762 77 77 ARG CB C 30.434 0.000 1 763 77 77 ARG CG C 27.798 0.000 1 764 77 77 ARG CD C 43.377 0.000 1 765 77 77 ARG N N 117.037 0.000 1 766 78 78 ALA H H 8.181 0.000 1 767 78 78 ALA HA H 4.113 0.000 1 768 78 78 ALA HB H 1.456 0.000 1 769 78 78 ALA C C 177.181 0.000 1 770 78 78 ALA CA C 55.202 0.000 1 771 78 78 ALA CB C 19.131 0.000 1 772 78 78 ALA N N 123.639 0.000 1 773 79 79 LEU H H 7.956 0.000 1 774 79 79 LEU HA H 4.122 0.000 1 775 79 79 LEU HB2 H 1.978 0.000 2 776 79 79 LEU HB3 H 1.687 0.000 2 777 79 79 LEU HG H 1.971 0.000 1 778 79 79 LEU HD1 H 0.900 0.000 2 779 79 79 LEU HD2 H 0.863 0.000 2 780 79 79 LEU C C 174.890 0.000 1 781 79 79 LEU CA C 56.889 0.000 1 782 79 79 LEU CB C 41.354 0.000 1 783 79 79 LEU CG C 27.076 0.000 1 784 79 79 LEU CD1 C 25.717 0.000 2 785 79 79 LEU CD2 C 23.339 0.000 2 786 79 79 LEU N N 116.530 0.000 1 787 80 80 GLU H H 7.376 0.000 1 788 80 80 GLU HA H 4.313 0.000 1 789 80 80 GLU HB2 H 2.193 0.000 2 790 80 80 GLU HB3 H 2.090 0.000 2 791 80 80 GLU HG2 H 2.531 0.000 1 792 80 80 GLU HG3 H 2.531 0.000 1 793 80 80 GLU C C 174.328 0.000 1 794 80 80 GLU CA C 56.978 0.000 1 795 80 80 GLU CB C 30.286 0.000 1 796 80 80 GLU CG C 36.717 0.000 1 797 80 80 GLU N N 116.225 0.000 1 798 81 81 SER H H 7.619 0.000 1 799 81 81 SER HA H 4.712 0.000 1 800 81 81 SER HB2 H 4.100 0.000 1 801 81 81 SER HB3 H 4.100 0.000 1 802 81 81 SER C C 171.453 0.000 1 803 81 81 SER CA C 58.576 0.155 1 804 81 81 SER CB C 64.744 0.204 1 805 81 81 SER N N 115.819 0.000 1 806 82 82 SER HA H 4.517 0.000 1 807 82 82 SER HB2 H 4.102 0.000 2 808 82 82 SER HB3 H 4.000 0.000 2 809 82 82 SER C C 171.545 0.000 1 810 82 82 SER CA C 60.795 0.000 1 811 82 82 SER CB C 63.754 0.000 1 812 83 83 GLU H H 7.710 0.000 1 813 83 83 GLU HA H 4.737 0.000 1 814 83 83 GLU HB2 H 1.913 0.000 2 815 83 83 GLU HB3 H 1.837 0.000 2 816 83 83 GLU HG2 H 2.092 0.000 1 817 83 83 GLU HG3 H 2.092 0.000 1 818 83 83 GLU C C 170.720 0.000 1 819 83 83 GLU CA C 55.912 0.000 1 820 83 83 GLU CB C 32.655 0.000 1 821 83 83 GLU CG C 36.242 0.000 1 822 83 83 GLU N N 118.733 0.000 1 823 84 84 LEU H H 9.022 0.000 1 824 84 84 LEU HA H 4.942 0.000 1 825 84 84 LEU HB2 H 1.486 0.000 1 826 84 84 LEU HB3 H 1.486 0.000 1 827 84 84 LEU HD1 H 0.699 0.000 1 828 84 84 LEU HD2 H 0.699 0.000 1 829 84 84 LEU C C 171.568 0.000 1 830 84 84 LEU CA C 54.051 0.070 1 831 84 84 LEU CB C 43.954 0.084 1 832 84 84 LEU CG C 27.693 0.049 1 833 84 84 LEU CD1 C 25.615 0.095 1 834 84 84 LEU CD2 C 25.615 0.095 1 835 84 84 LEU N N 123.944 0.000 1 836 85 85 ARG H H 9.063 0.000 1 837 85 85 ARG HA H 5.207 0.000 1 838 85 85 ARG HB2 H 1.752 0.000 1 839 85 85 ARG HB3 H 1.752 0.000 1 840 85 85 ARG HD2 H 3.107 0.000 1 841 85 85 ARG HD3 H 3.107 0.000 1 842 85 85 ARG C C 173.978 0.000 1 843 85 85 ARG CA C 54.863 0.075 1 844 85 85 ARG CB C 31.097 0.021 1 845 85 85 ARG CG C 28.346 0.037 1 846 85 85 ARG CD C 43.440 0.059 1 847 85 85 ARG N N 125.873 0.000 1 848 86 86 VAL H H 8.832 0.000 1 849 86 86 VAL HA H 5.223 0.000 1 850 86 86 VAL HB H 2.005 0.000 1 851 86 86 VAL HG1 H 0.847 0.000 2 852 86 86 VAL HG2 H 0.809 0.000 2 853 86 86 VAL C C 170.634 0.000 1 854 86 86 VAL CA C 58.397 0.000 1 855 86 86 VAL CB C 35.240 0.000 1 856 86 86 VAL CG1 C 22.863 0.000 2 857 86 86 VAL CG2 C 20.187 0.000 2 858 86 86 VAL N N 119.526 0.000 1 859 87 87 ARG H H 7.788 0.000 1 860 87 87 ARG HA H 5.292 0.000 1 861 87 87 ARG HB2 H 1.718 0.000 2 862 87 87 ARG HB3 H 1.594 0.000 2 863 87 87 ARG HG2 H 1.446 0.000 2 864 87 87 ARG HG3 H 1.287 0.000 2 865 87 87 ARG HD2 H 3.227 0.000 2 866 87 87 ARG HD3 H 3.040 0.000 2 867 87 87 ARG C C 173.446 0.000 1 868 87 87 ARG CA C 55.350 0.000 1 869 87 87 ARG CB C 33.956 0.000 1 870 87 87 ARG CG C 28.036 0.000 1 871 87 87 ARG CD C 43.080 0.000 1 872 87 87 ARG N N 124.248 0.000 1 873 88 88 VAL H H 9.181 0.000 1 874 88 88 VAL HA H 3.986 0.000 1 875 88 88 VAL HB H 1.757 0.000 1 876 88 88 VAL HG1 H 0.787 0.000 2 877 88 88 VAL HG2 H 0.767 0.000 2 878 88 88 VAL C C 172.060 0.000 1 879 88 88 VAL CA C 58.990 0.000 1 880 88 88 VAL CB C 36.028 0.000 1 881 88 88 VAL CG1 C 21.852 0.000 2 882 88 88 VAL CG2 C 19.176 0.000 2 883 88 88 VAL N N 120.998 0.000 1 884 89 89 LEU H H 8.892 0.000 1 885 89 89 LEU HA H 4.786 0.000 1 886 89 89 LEU HB2 H 1.673 0.000 2 887 89 89 LEU HB3 H 1.421 0.000 2 888 89 89 LEU HG H 1.545 0.000 1 889 89 89 LEU HD1 H 0.884 0.000 2 890 89 89 LEU HD2 H 0.843 0.000 2 891 89 89 LEU C C 174.226 0.000 1 892 89 89 LEU CA C 53.604 0.000 1 893 89 89 LEU CB C 44.402 0.000 1 894 89 89 LEU CG C 27.146 0.000 1 895 89 89 LEU CD1 C 25.124 0.000 2 896 89 89 LEU CD2 C 23.938 0.000 2 897 89 89 LEU N N 123.639 0.000 1 898 90 90 ARG H H 8.863 0.000 1 899 90 90 ARG HA H 4.490 0.000 1 900 90 90 ARG HB2 H 1.963 0.000 2 901 90 90 ARG HB3 H 1.905 0.000 2 902 90 90 ARG HG2 H 1.751 0.000 1 903 90 90 ARG HG3 H 1.751 0.000 1 904 90 90 ARG HD2 H 3.131 0.000 2 905 90 90 ARG HD3 H 3.015 0.000 2 906 90 90 ARG C C 174.867 0.000 1 907 90 90 ARG CA C 55.055 0.136 1 908 90 90 ARG CB C 31.604 0.068 1 909 90 90 ARG CG C 26.146 0.050 1 910 90 90 ARG CD C 43.883 0.172 1 911 90 90 ARG N N 124.451 0.000 1 912 91 91 GLY H H 8.952 0.000 1 913 91 91 GLY HA2 H 4.077 0.000 2 914 91 91 GLY HA3 H 3.693 0.000 2 915 91 91 GLY C C 171.202 0.000 1 916 91 91 GLY CA C 46.000 0.000 1 917 91 91 GLY N N 110.639 0.000 1 918 92 92 ASP H H 8.288 0.000 1 919 92 92 ASP HA H 4.618 0.000 1 920 92 92 ASP HB2 H 2.642 0.000 2 921 92 92 ASP HB3 H 2.658 0.000 2 922 92 92 ASP C C 173.309 0.000 1 923 92 92 ASP CA C 54.433 0.000 1 924 92 92 ASP CB C 41.502 0.000 1 925 92 92 ASP N N 119.983 0.000 1 926 93 93 ARG H H 8.200 0.000 1 927 93 93 ARG HA H 4.334 0.000 1 928 93 93 ARG HB2 H 1.915 0.000 2 929 93 93 ARG HB3 H 1.771 0.000 2 930 93 93 ARG HG2 H 1.634 0.000 1 931 93 93 ARG HG3 H 1.634 0.000 1 932 93 93 ARG HD2 H 3.192 0.000 1 933 93 93 ARG HD3 H 3.192 0.000 1 934 93 93 ARG C C 172.518 0.000 1 935 93 93 ARG CA C 56.149 0.000 1 936 93 93 ARG CB C 30.850 0.000 1 937 93 93 ARG CG C 27.025 0.000 1 938 93 93 ARG CD C 43.139 0.000 1 939 93 93 ARG N N 120.897 0.000 1 940 94 94 ASN H H 8.077 0.000 1 941 94 94 ASN HA H 4.465 0.000 1 942 94 94 ASN HB2 H 2.752 0.000 2 943 94 94 ASN HB3 H 2.657 0.000 2 944 94 94 ASN CA C 55.039 0.164 1 945 94 94 ASN CB C 40.542 0.154 1 946 94 94 ASN N N 126.026 0.000 1 stop_ save_