data_25334 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hybrid structure of the Type 1 Pilus of Uropathogenic E.coli ; _BMRB_accession_number 25334 _BMRB_flat_file_name bmr25334.str _Entry_type original _Submission_date 2014-11-13 _Accession_date 2014-11-13 _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 Habenstein Birgit . . 2 Loquet Antoine . . 3 Giller Karin . . 4 Vasa 'Suresh Kumar' . . 5 Becker Stefan . . 6 Habeck Michael . . 7 Lange Adam . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 639 "15N chemical shifts" 161 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-03-10 update BMRB 'update entry citation' 2015-08-13 original author 'original release' stop_ _Original_release_date 2015-08-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Hybrid Structure of the Type 1 Pilus of Uropathogenic Escherichia coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26267365 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Habenstein Birgit . . 2 Loquet Antoine . . 3 Vasa 'Suresh Kumar' . . 4 Giller Karin . . 5 Becker Stefan . . 6 Habeck Michael . . 7 Lange Adam . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume 54 _Journal_issue 40 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11691 _Page_last 11695 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Type 1 Pilus' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FimA $FimA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Bacterial protein secretion' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FimA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FimA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; MAATTVNGGTVHFKGEVVNA ACAVDAGSVDQTVQLGQVRT ASLAQEGATSSAVGFNIQLN DCDTNVASKAAVAFLGTAID AGHTNVLALQSSAAGSATNV GVQILDRTGAALTLDGATFS SETTLNNGTNTIPFQARYFA TGAATPGAANADATFKVQYQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ALA 3 2 ALA 4 3 THR 5 4 THR 6 5 VAL 7 6 ASN 8 7 GLY 9 8 GLY 10 9 THR 11 10 VAL 12 11 HIS 13 12 PHE 14 13 LYS 15 14 GLY 16 15 GLU 17 16 VAL 18 17 VAL 19 18 ASN 20 19 ALA 21 20 ALA 22 21 CYS 23 22 ALA 24 23 VAL 25 24 ASP 26 25 ALA 27 26 GLY 28 27 SER 29 28 VAL 30 29 ASP 31 30 GLN 32 31 THR 33 32 VAL 34 33 GLN 35 34 LEU 36 35 GLY 37 36 GLN 38 37 VAL 39 38 ARG 40 39 THR 41 40 ALA 42 41 SER 43 42 LEU 44 43 ALA 45 44 GLN 46 45 GLU 47 46 GLY 48 47 ALA 49 48 THR 50 49 SER 51 50 SER 52 51 ALA 53 52 VAL 54 53 GLY 55 54 PHE 56 55 ASN 57 56 ILE 58 57 GLN 59 58 LEU 60 59 ASN 61 60 ASP 62 61 CYS 63 62 ASP 64 63 THR 65 64 ASN 66 65 VAL 67 66 ALA 68 67 SER 69 68 LYS 70 69 ALA 71 70 ALA 72 71 VAL 73 72 ALA 74 73 PHE 75 74 LEU 76 75 GLY 77 76 THR 78 77 ALA 79 78 ILE 80 79 ASP 81 80 ALA 82 81 GLY 83 82 HIS 84 83 THR 85 84 ASN 86 85 VAL 87 86 LEU 88 87 ALA 89 88 LEU 90 89 GLN 91 90 SER 92 91 SER 93 92 ALA 94 93 ALA 95 94 GLY 96 95 SER 97 96 ALA 98 97 THR 99 98 ASN 100 99 VAL 101 100 GLY 102 101 VAL 103 102 GLN 104 103 ILE 105 104 LEU 106 105 ASP 107 106 ARG 108 107 THR 109 108 GLY 110 109 ALA 111 110 ALA 112 111 LEU 113 112 THR 114 113 LEU 115 114 ASP 116 115 GLY 117 116 ALA 118 117 THR 119 118 PHE 120 119 SER 121 120 SER 122 121 GLU 123 122 THR 124 123 THR 125 124 LEU 126 125 ASN 127 126 ASN 128 127 GLY 129 128 THR 130 129 ASN 131 130 THR 132 131 ILE 133 132 PRO 134 133 PHE 135 134 GLN 136 135 ALA 137 136 ARG 138 137 TYR 139 138 PHE 140 139 ALA 141 140 THR 142 141 GLY 143 142 ALA 144 143 ALA 145 144 THR 146 145 PRO 147 146 GLY 148 147 ALA 149 148 ALA 150 149 ASN 151 150 ALA 152 151 ASP 153 152 ALA 154 153 THR 155 154 PHE 156 155 LYS 157 156 VAL 158 157 GLN 159 158 TYR 160 159 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FimA 'Escherichia coli' 562 Bacteria . Escherichia coli 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 $FimA 'recombinant technology' . Escherichia coli . pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FimA . mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling FimA . uM '2-glycerol 13C; U-100% 15N' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR_Analysis _Saveframe_category software _Name CcpNMR_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NCACB_2D_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCACB 2D' _Sample_label $sample_1 save_ save_N(CO)CACB_3D_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'N(CO)CACB 3D' _Sample_label $sample_1 save_ save_NCACB_3D_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCACB 3D' _Sample_label $sample_1 save_ save_NCOCA_3D_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCOCA 3D' _Sample_label $sample_1 save_ save_CANCO_3D_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'CANCO 3D' _Sample_label $sample_1 save_ save_NCACO_3D_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCACO 3D' _Sample_label $sample_1 save_ save_NCACO_2D_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCACO 2D' _Sample_label $sample_1 save_ save_N(CO)CACB_2D_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'N(CO)CACB 2D' _Sample_label $sample_1 save_ save_NCOCA_2D_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCOCA 2D' _Sample_label $sample_1 save_ save_NCO_2D_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCO 2D' _Sample_label $sample_1 save_ save_NCA_2D_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCA 2D' _Sample_label $sample_1 save_ save_CC_PDSD_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'CC PDSD' _Sample_label $sample_1 save_ save_CC_PDSD_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'CC PDSD' _Sample_label $sample_2 save_ save_CC_PDSD_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'CC PDSD' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 280 . 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 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNMR_Analysis stop_ loop_ _Experiment_label 'NCACB 2D' 'N(CO)CACB 3D' 'NCACB 3D' 'NCOCA 3D' 'CANCO 3D' 'NCACO 3D' 'NCACO 2D' 'N(CO)CACB 2D' 'NCOCA 2D' 'NCO 2D' 'NCA 2D' 'CC PDSD' 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 FimA _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 2 ALA C C 173.074 0.014 1 2 1 2 ALA CA C 51.683 0.034 1 3 1 2 ALA CB C 19.508 0.046 1 4 1 2 ALA N N 129.530 0.000 1 5 2 3 ALA C C 177.983 0.046 1 6 2 3 ALA CA C 51.891 0.045 1 7 2 3 ALA CB C 19.504 0.045 1 8 2 3 ALA N N 122.935 0.071 1 9 3 4 THR C C 173.384 0.022 1 10 3 4 THR CA C 62.172 0.043 1 11 3 4 THR CB C 71.569 0.073 1 12 3 4 THR CG2 C 21.493 0.041 1 13 3 4 THR N N 120.026 0.097 1 14 4 5 THR C C 174.625 0.020 1 15 4 5 THR CA C 61.362 0.046 1 16 4 5 THR CB C 69.625 0.066 1 17 4 5 THR CG2 C 22.832 0.053 1 18 4 5 THR N N 122.935 0.060 1 19 5 6 VAL C C 174.352 0.021 1 20 5 6 VAL CA C 58.295 0.036 1 21 5 6 VAL CB C 36.343 0.058 1 22 5 6 VAL CG1 C 19.062 0.029 2 23 5 6 VAL CG2 C 23.105 0.050 2 24 5 6 VAL N N 120.406 0.131 1 25 6 7 ASN C C 172.243 0.043 1 26 6 7 ASN CA C 54.987 0.046 1 27 6 7 ASN CB C 39.529 0.056 1 28 6 7 ASN CG C 176.673 0.036 1 29 6 7 ASN N N 119.580 0.043 1 30 7 8 GLY C C 171.050 0.065 1 31 7 8 GLY CA C 45.693 0.065 1 32 7 8 GLY N N 110.934 0.119 1 33 8 9 GLY C C 172.499 0.058 1 34 8 9 GLY CA C 46.699 0.044 1 35 8 9 GLY N N 106.875 0.057 1 36 9 10 THR C C 172.332 0.024 1 37 9 10 THR CA C 62.087 0.061 1 38 9 10 THR CB C 71.250 0.065 1 39 9 10 THR CG2 C 21.652 0.044 1 40 9 10 THR N N 119.758 0.046 1 41 10 11 VAL C C 172.016 0.039 1 42 10 11 VAL CA C 60.171 0.035 1 43 10 11 VAL CB C 34.447 0.032 1 44 10 11 VAL CG1 C 21.076 0.017 2 45 10 11 VAL CG2 C 21.547 0.054 2 46 10 11 VAL N N 124.429 0.120 1 47 11 12 HIS C C 173.086 0.027 1 48 11 12 HIS CA C 53.035 0.048 1 49 11 12 HIS CB C 35.674 0.055 1 50 11 12 HIS CG C 130.702 0.024 1 51 11 12 HIS CD2 C 122.118 0.044 1 52 11 12 HIS N N 123.148 0.043 1 53 12 13 PHE C C 176.228 0.042 1 54 12 13 PHE CA C 57.200 0.050 1 55 12 13 PHE CB C 40.362 0.043 1 56 12 13 PHE CG C 138.495 0.066 1 57 12 13 PHE N N 122.864 0.085 1 58 13 14 LYS C C 174.252 0.029 1 59 13 14 LYS CA C 53.197 0.046 1 60 13 14 LYS CB C 36.520 0.051 1 61 13 14 LYS CG C 25.009 0.072 1 62 13 14 LYS CD C 29.164 0.039 1 63 13 14 LYS CE C 42.624 0.040 1 64 13 14 LYS N N 122.834 0.076 1 65 14 15 GLY C C 173.272 0.039 1 66 14 15 GLY CA C 46.567 0.048 1 67 14 15 GLY N N 108.917 0.101 1 68 15 16 GLU C C 173.180 0.040 1 69 15 16 GLU CA C 56.509 0.045 1 70 15 16 GLU CB C 34.805 0.048 1 71 15 16 GLU CG C 36.708 0.027 1 72 15 16 GLU CD C 182.564 0.063 1 73 15 16 GLU N N 117.525 0.081 1 74 16 17 VAL C C 176.959 0.035 1 75 16 17 VAL CA C 59.992 0.052 1 76 16 17 VAL CB C 32.128 0.046 1 77 16 17 VAL CG1 C 19.946 0.037 2 78 16 17 VAL CG2 C 22.828 0.048 2 79 16 17 VAL N N 125.655 0.108 1 80 17 18 VAL C C 174.051 0.036 1 81 17 18 VAL CA C 58.657 0.043 1 82 17 18 VAL CB C 35.660 0.037 1 83 17 18 VAL CG1 C 18.580 0.032 2 84 17 18 VAL CG2 C 22.357 0.035 2 85 17 18 VAL N N 120.326 0.074 1 86 18 19 ASN C C 173.602 0.014 1 87 18 19 ASN CA C 51.065 0.031 1 88 18 19 ASN CB C 36.958 0.038 1 89 18 19 ASN CG C 177.146 0.024 1 90 18 19 ASN N N 122.167 0.094 1 91 19 20 ALA C C 176.801 0.020 1 92 19 20 ALA CA C 50.833 0.036 1 93 19 20 ALA CB C 23.249 0.029 1 94 19 20 ALA N N 121.007 0.066 1 95 20 21 ALA C C 174.516 0.023 1 96 20 21 ALA CA C 54.406 0.026 1 97 20 21 ALA CB C 21.485 0.025 1 98 20 21 ALA N N 118.127 0.101 1 99 21 22 CYS C C 171.342 0.035 1 100 21 22 CYS CA C 53.090 0.039 1 101 21 22 CYS CB C 50.587 0.038 1 102 21 22 CYS N N 103.645 0.084 1 103 22 23 ALA C C 175.605 0.044 1 104 22 23 ALA CA C 49.765 0.038 1 105 22 23 ALA CB C 22.639 0.050 1 106 22 23 ALA N N 123.107 0.076 1 107 23 24 VAL C C 177.060 0.026 1 108 23 24 VAL CA C 64.868 0.052 1 109 23 24 VAL CB C 31.736 0.049 1 110 23 24 VAL CG1 C 23.406 0.050 2 111 23 24 VAL CG2 C 22.469 0.031 2 112 23 24 VAL N N 126.584 0.066 1 113 24 25 ASP C C 177.246 0.041 1 114 24 25 ASP CA C 56.141 0.038 1 115 24 25 ASP CB C 45.207 0.052 1 116 24 25 ASP CG C 179.633 0.027 1 117 24 25 ASP N N 127.768 0.051 1 118 25 26 ALA C C 178.846 0.049 1 119 25 26 ALA CA C 56.383 0.036 1 120 25 26 ALA CB C 18.265 0.045 1 121 25 26 ALA N N 127.541 0.038 1 122 26 27 GLY C C 175.159 0.045 1 123 26 27 GLY CA C 46.248 0.048 1 124 26 27 GLY N N 104.236 0.017 1 125 27 28 SER C C 174.531 0.024 1 126 27 28 SER CA C 58.985 0.052 1 127 27 28 SER CB C 66.341 0.058 1 128 27 28 SER N N 112.953 0.074 1 129 28 29 VAL C C 176.522 0.025 1 130 28 29 VAL CA C 64.562 0.021 1 131 28 29 VAL CB C 32.600 0.034 1 132 28 29 VAL CG1 C 20.118 0.048 2 133 28 29 VAL CG2 C 21.925 0.023 2 134 28 29 VAL N N 116.446 0.098 1 135 29 30 ASP C C 174.925 0.019 1 136 29 30 ASP CA C 54.410 0.030 1 137 29 30 ASP CB C 41.855 0.047 1 138 29 30 ASP CG C 180.823 0.046 1 139 29 30 ASP N N 124.164 0.044 1 140 30 31 GLN C C 173.776 0.043 1 141 30 31 GLN CA C 54.741 0.048 1 142 30 31 GLN CB C 32.767 0.045 1 143 30 31 GLN CG C 34.099 0.034 1 144 30 31 GLN CD C 180.980 0.025 1 145 30 31 GLN N N 119.862 0.093 1 146 31 32 THR C C 173.462 0.037 1 147 31 32 THR CA C 61.988 0.057 1 148 31 32 THR CB C 70.269 0.054 1 149 31 32 THR CG2 C 21.363 0.032 1 150 31 32 THR N N 118.877 0.073 1 151 32 33 VAL C C 173.806 0.033 1 152 32 33 VAL CA C 61.044 0.041 1 153 32 33 VAL CB C 33.560 0.050 1 154 32 33 VAL CG1 C 20.037 0.032 2 155 32 33 VAL CG2 C 20.545 0.029 2 156 32 33 VAL N N 131.489 0.117 1 157 33 34 GLN C C 174.913 0.044 1 158 33 34 GLN CA C 54.017 0.058 1 159 33 34 GLN CB C 29.670 0.060 1 160 33 34 GLN CG C 34.234 0.042 1 161 33 34 GLN CD C 179.431 0.018 1 162 33 34 GLN N N 128.135 0.111 1 163 34 35 LEU C C 177.060 0.027 1 164 34 35 LEU CA C 57.378 0.061 1 165 34 35 LEU CB C 41.044 0.048 1 166 34 35 LEU CG C 29.480 0.058 1 167 34 35 LEU CD1 C 24.870 0.073 2 168 34 35 LEU CD2 C 23.573 0.041 2 169 34 35 LEU N N 127.107 0.080 1 170 35 36 GLY C C 172.106 0.039 1 171 35 36 GLY CA C 43.649 0.046 1 172 35 36 GLY N N 104.493 0.024 1 173 36 37 GLN C C 175.993 0.024 1 174 36 37 GLN CA C 53.730 0.035 1 175 36 37 GLN CB C 31.117 0.048 1 176 36 37 GLN CG C 34.252 0.023 1 177 36 37 GLN CD C 178.682 0.037 1 178 36 37 GLN N N 110.505 0.097 1 179 37 38 VAL C C 172.350 0.032 1 180 37 38 VAL CA C 59.889 0.062 1 181 37 38 VAL CB C 35.076 0.049 1 182 37 38 VAL CG1 C 21.882 0.029 2 183 37 38 VAL CG2 C 22.198 0.031 2 184 37 38 VAL N N 117.336 0.075 1 185 38 39 ARG C C 179.702 0.040 1 186 38 39 ARG CA C 55.585 0.056 1 187 38 39 ARG CB C 30.221 0.080 1 188 38 39 ARG CG C 27.496 0.077 1 189 38 39 ARG CD C 44.042 0.059 1 190 38 39 ARG CZ C 159.702 0.000 1 191 38 39 ARG N N 126.844 0.064 1 192 38 39 ARG NE N 87.824 0.000 1 193 39 40 THR C C 178.631 0.060 1 194 39 40 THR CA C 65.478 0.060 1 195 39 40 THR CB C 66.808 0.052 1 196 39 40 THR CG2 C 24.411 0.082 1 197 39 40 THR N N 115.190 0.065 1 198 40 41 ALA C C 179.222 0.064 1 199 40 41 ALA CA C 54.453 0.027 1 200 40 41 ALA CB C 18.466 0.049 1 201 40 41 ALA N N 123.272 0.075 1 202 41 42 SER C C 172.784 0.049 1 203 41 42 SER CA C 59.394 0.050 1 204 41 42 SER CB C 63.902 0.058 1 205 41 42 SER N N 112.144 0.053 1 206 42 43 LEU C C 174.584 0.018 1 207 42 43 LEU CA C 51.657 0.055 1 208 42 43 LEU CB C 44.067 0.062 1 209 42 43 LEU CG C 25.734 0.044 1 210 42 43 LEU CD1 C 22.433 0.024 2 211 42 43 LEU CD2 C 28.648 0.040 2 212 42 43 LEU N N 123.079 0.064 1 213 43 44 ALA C C 176.810 0.076 1 214 43 44 ALA CA C 53.253 0.046 1 215 43 44 ALA CB C 19.911 0.046 1 216 43 44 ALA N N 118.539 0.044 1 217 44 45 GLN C C 172.587 0.031 1 218 44 45 GLN CA C 53.332 0.038 1 219 44 45 GLN CB C 31.432 0.044 1 220 44 45 GLN CG C 32.072 0.032 1 221 44 45 GLN CD C 180.659 0.027 1 222 44 45 GLN N N 111.655 0.047 1 223 45 46 GLU C C 177.501 0.027 1 224 45 46 GLU CA C 56.972 0.027 1 225 45 46 GLU CB C 28.576 0.052 1 226 45 46 GLU CG C 35.534 0.048 1 227 45 46 GLU CD C 182.540 0.040 1 228 45 46 GLU N N 120.182 0.049 1 229 46 47 GLY C C 173.680 0.032 1 230 46 47 GLY CA C 44.327 0.043 1 231 46 47 GLY N N 115.274 0.074 1 232 47 48 ALA C C 175.678 0.031 1 233 47 48 ALA CA C 52.700 0.027 1 234 47 48 ALA CB C 19.786 0.034 1 235 47 48 ALA N N 123.833 0.045 1 236 48 49 THR C C 175.321 0.020 1 237 48 49 THR CA C 58.192 0.046 1 238 48 49 THR CB C 72.949 0.056 1 239 48 49 THR CG2 C 22.321 0.053 1 240 48 49 THR N N 108.182 0.056 1 241 49 50 SER C C 174.651 0.039 1 242 49 50 SER CA C 57.512 0.048 1 243 49 50 SER CB C 66.072 0.033 1 244 49 50 SER N N 117.735 0.087 1 245 50 51 SER C C 172.597 0.018 1 246 50 51 SER CA C 59.640 0.039 1 247 50 51 SER CB C 63.337 0.033 1 248 50 51 SER N N 114.362 0.072 1 249 51 52 ALA C C 176.784 0.039 1 250 51 52 ALA CA C 51.118 0.027 1 251 51 52 ALA CB C 22.996 0.032 1 252 51 52 ALA N N 123.954 0.045 1 253 52 53 VAL C C 175.256 0.037 1 254 52 53 VAL CA C 61.032 0.028 1 255 52 53 VAL CB C 35.213 0.043 1 256 52 53 VAL CG1 C 22.968 0.041 2 257 52 53 VAL CG2 C 21.115 0.023 2 258 52 53 VAL N N 114.900 0.076 1 259 53 54 GLY C C 173.559 0.014 1 260 53 54 GLY CA C 44.696 0.036 1 261 53 54 GLY N N 112.406 0.087 1 262 54 55 PHE C C 171.037 0.057 1 263 54 55 PHE CA C 57.172 0.053 1 264 54 55 PHE CB C 42.221 0.092 1 265 54 55 PHE CG C 139.539 0.107 1 266 54 55 PHE CE1 C 130.414 0.000 3 267 54 55 PHE CE2 C 130.414 0.000 3 268 54 55 PHE N N 117.064 0.064 1 269 55 56 ASN C C 175.497 0.012 1 270 55 56 ASN CA C 51.204 0.031 1 271 55 56 ASN CB C 43.270 0.031 1 272 55 56 ASN CG C 175.792 0.016 1 273 55 56 ASN N N 117.081 0.032 1 274 56 57 ILE C C 173.651 0.020 1 275 56 57 ILE CA C 61.022 0.060 1 276 56 57 ILE CB C 40.877 0.060 1 277 56 57 ILE CG1 C 28.226 0.052 1 278 56 57 ILE CG2 C 17.204 0.047 1 279 56 57 ILE CD1 C 12.105 0.048 1 280 56 57 ILE N N 119.735 0.008 1 281 57 58 GLN C C 173.537 0.066 1 282 57 58 GLN CA C 54.989 0.056 1 283 57 58 GLN CB C 30.881 0.084 1 284 57 58 GLN CG C 34.436 0.053 1 285 57 58 GLN CD C 180.288 0.041 1 286 57 58 GLN N N 128.583 0.030 1 287 58 59 LEU C C 173.639 0.021 1 288 58 59 LEU CA C 52.820 0.044 1 289 58 59 LEU CB C 44.380 0.036 1 290 58 59 LEU CG C 26.846 0.033 1 291 58 59 LEU CD1 C 23.602 0.039 2 292 58 59 LEU CD2 C 25.924 0.030 2 293 58 59 LEU N N 127.177 0.119 1 294 59 60 ASN C C 176.319 0.056 1 295 59 60 ASN CA C 50.464 0.048 1 296 59 60 ASN CB C 41.025 0.047 1 297 59 60 ASN CG C 174.923 0.030 1 298 59 60 ASN N N 118.513 0.064 1 299 60 61 ASP C C 174.609 0.026 1 300 60 61 ASP CA C 53.917 0.035 1 301 60 61 ASP CB C 42.424 0.061 1 302 60 61 ASP CG C 180.399 0.037 1 303 60 61 ASP N N 117.099 0.112 1 304 61 62 CYS C C 177.906 0.031 1 305 61 62 CYS CA C 56.240 0.046 1 306 61 62 CYS CB C 41.622 0.040 1 307 61 62 CYS N N 111.953 0.074 1 308 62 63 ASP C C 178.110 0.042 1 309 62 63 ASP CA C 52.230 0.053 1 310 62 63 ASP CB C 41.521 0.062 1 311 62 63 ASP CG C 180.073 0.028 1 312 62 63 ASP N N 121.758 0.063 1 313 63 64 THR C C 176.440 0.045 1 314 63 64 THR CA C 63.003 0.050 1 315 63 64 THR CB C 68.431 0.074 1 316 63 64 THR CG2 C 21.554 0.042 1 317 63 64 THR N N 115.751 0.114 1 318 64 65 ASN C C 176.238 0.040 1 319 64 65 ASN CA C 54.578 0.034 1 320 64 65 ASN CB C 38.189 0.053 1 321 64 65 ASN CG C 177.322 0.009 1 322 64 65 ASN N N 119.270 0.079 1 323 65 66 VAL C C 175.638 0.043 1 324 65 66 VAL CA C 64.104 0.059 1 325 65 66 VAL CB C 32.366 0.047 1 326 65 66 VAL CG1 C 21.459 0.020 2 327 65 66 VAL CG2 C 22.694 0.033 2 328 65 66 VAL N N 120.797 0.103 1 329 66 67 ALA C C 173.538 0.030 1 330 66 67 ALA CA C 52.125 0.053 1 331 66 67 ALA CB C 23.189 0.029 1 332 66 67 ALA N N 119.549 0.105 1 333 67 68 SER C C 174.960 0.031 1 334 67 68 SER CA C 58.370 0.037 1 335 67 68 SER CB C 65.737 0.032 1 336 67 68 SER N N 111.846 0.077 1 337 68 69 LYS C C 174.562 0.035 1 338 68 69 LYS CA C 55.073 0.048 1 339 68 69 LYS CB C 37.648 0.047 1 340 68 69 LYS CG C 24.440 0.057 1 341 68 69 LYS CD C 29.365 0.031 1 342 68 69 LYS CE C 42.101 0.050 1 343 68 69 LYS N N 122.586 0.078 1 344 69 70 ALA C C 176.204 0.025 1 345 69 70 ALA CA C 49.686 0.049 1 346 69 70 ALA CB C 24.712 0.032 1 347 69 70 ALA N N 119.212 0.076 1 348 70 71 ALA C C 174.409 0.047 1 349 70 71 ALA CA C 51.333 0.030 1 350 70 71 ALA CB C 24.165 0.044 1 351 70 71 ALA N N 123.523 0.107 1 352 71 72 VAL C C 173.968 0.033 1 353 71 72 VAL CA C 60.854 0.051 1 354 71 72 VAL CB C 36.130 0.054 1 355 71 72 VAL CG1 C 21.622 0.033 2 356 71 72 VAL CG2 C 22.849 0.042 2 357 71 72 VAL N N 119.887 0.063 1 358 72 73 ALA C C 176.268 0.034 1 359 72 73 ALA CA C 49.742 0.040 1 360 72 73 ALA CB C 20.298 0.048 1 361 72 73 ALA N N 127.447 0.084 1 362 73 74 PHE C C 174.631 0.023 1 363 73 74 PHE CA C 56.708 0.053 1 364 73 74 PHE CB C 42.188 0.046 1 365 73 74 PHE CG C 140.164 0.075 1 366 73 74 PHE CE1 C 131.154 0.000 3 367 73 74 PHE CE2 C 131.154 0.000 3 368 73 74 PHE N N 120.932 0.109 1 369 74 75 LEU C C 174.527 0.026 1 370 74 75 LEU CA C 53.033 0.040 1 371 74 75 LEU CB C 45.373 0.039 1 372 74 75 LEU CG C 27.392 0.036 1 373 74 75 LEU CD1 C 28.262 0.031 2 374 74 75 LEU CD2 C 22.733 0.027 2 375 74 75 LEU N N 123.543 0.000 1 376 75 76 GLY C C 169.569 0.067 1 377 75 76 GLY CA C 44.459 0.055 1 378 75 76 GLY N N 111.758 0.090 1 379 76 77 THR C C 173.230 0.043 1 380 76 77 THR CA C 62.929 0.054 1 381 76 77 THR CB C 68.292 0.048 1 382 76 77 THR CG2 C 21.674 0.042 1 383 76 77 THR N N 117.457 0.069 1 384 77 78 ALA C C 177.817 0.037 1 385 77 78 ALA CA C 50.368 0.038 1 386 77 78 ALA CB C 20.236 0.056 1 387 77 78 ALA N N 130.247 0.066 1 388 78 79 ILE C C 174.811 0.050 1 389 78 79 ILE CA C 64.876 0.044 1 390 78 79 ILE CB C 39.675 0.046 1 391 78 79 ILE CG1 C 29.480 0.037 1 392 78 79 ILE CG2 C 17.382 0.031 1 393 78 79 ILE CD1 C 14.655 0.038 1 394 78 79 ILE N N 118.307 0.057 1 395 79 80 ASP C C 176.348 0.041 1 396 79 80 ASP CA C 54.137 0.037 1 397 79 80 ASP CB C 41.947 0.051 1 398 79 80 ASP CG C 181.559 0.032 1 399 79 80 ASP N N 112.104 0.053 1 400 80 81 ALA C C 178.425 0.026 1 401 80 81 ALA CA C 54.205 0.042 1 402 80 81 ALA CB C 18.529 0.036 1 403 80 81 ALA N N 119.527 0.099 1 404 81 82 GLY C C 173.919 0.048 1 405 81 82 GLY CA C 44.640 0.041 1 406 81 82 GLY N N 105.017 0.020 1 407 82 83 HIS C C 174.625 0.033 1 408 82 83 HIS CA C 54.648 0.041 1 409 82 83 HIS CB C 27.972 0.067 1 410 82 83 HIS CG C 132.293 0.049 1 411 82 83 HIS CD2 C 119.809 0.000 1 412 82 83 HIS N N 120.939 0.059 1 413 83 84 THR C C 174.564 0.032 1 414 83 84 THR CA C 63.470 0.057 1 415 83 84 THR CB C 68.279 0.057 1 416 83 84 THR CG2 C 22.742 0.070 1 417 83 84 THR N N 109.305 0.057 1 418 84 85 ASN C C 174.160 0.017 1 419 84 85 ASN CA C 51.109 0.044 1 420 84 85 ASN CB C 38.171 0.054 1 421 84 85 ASN CG C 177.370 0.013 1 422 84 85 ASN N N 116.581 0.076 1 423 85 86 VAL C C 172.891 0.026 1 424 85 86 VAL CA C 61.905 0.042 1 425 85 86 VAL CB C 33.313 0.034 1 426 85 86 VAL CG1 C 21.366 0.020 2 427 85 86 VAL CG2 C 22.362 0.026 2 428 85 86 VAL N N 120.926 0.039 1 429 86 87 LEU C C 175.964 0.050 1 430 86 87 LEU CA C 54.693 0.033 1 431 86 87 LEU CB C 40.838 0.025 1 432 86 87 LEU CG C 26.300 0.034 1 433 86 87 LEU CD1 C 22.986 0.032 2 434 86 87 LEU CD2 C 23.722 0.088 2 435 86 87 LEU N N 131.733 0.110 1 436 87 88 ALA C C 175.685 0.054 1 437 87 88 ALA CA C 51.087 0.037 1 438 87 88 ALA CB C 20.600 0.032 1 439 87 88 ALA N N 126.429 0.063 1 440 88 89 LEU C C 179.369 0.052 1 441 88 89 LEU CA C 53.438 0.051 1 442 88 89 LEU CB C 41.593 0.041 1 443 88 89 LEU CG C 26.312 0.041 1 444 88 89 LEU CD1 C 21.127 0.034 2 445 88 89 LEU CD2 C 27.072 0.029 2 446 88 89 LEU N N 117.599 0.069 1 447 89 90 GLN C C 176.600 0.036 1 448 89 90 GLN CA C 54.357 0.034 1 449 89 90 GLN CB C 29.547 0.049 1 450 89 90 GLN CG C 31.218 0.034 1 451 89 90 GLN CD C 181.623 0.032 1 452 89 90 GLN N N 114.248 0.066 1 453 90 91 SER C C 173.356 0.078 1 454 90 91 SER CA C 63.522 0.030 1 455 90 91 SER CB C 58.254 0.080 1 456 90 91 SER N N 111.781 0.090 1 457 91 92 SER C C 173.278 0.056 1 458 91 92 SER CA C 58.312 0.034 1 459 91 92 SER CB C 64.518 0.028 1 460 91 92 SER N N 115.391 0.064 1 461 92 93 ALA C C 175.224 0.017 1 462 92 93 ALA CA C 54.133 0.031 1 463 92 93 ALA CB C 17.977 0.033 1 464 92 93 ALA N N 119.735 0.101 1 465 93 94 ALA C C 179.548 0.048 1 466 93 94 ALA CA C 50.370 0.046 1 467 93 94 ALA CB C 25.381 0.040 1 468 93 94 ALA N N 115.053 0.028 1 469 94 95 GLY C C 174.932 0.014 1 470 94 95 GLY CA C 46.230 0.053 1 471 94 95 GLY N N 107.130 0.028 1 472 95 96 SER C C 174.320 0.050 1 473 95 96 SER CA C 58.830 0.030 1 474 95 96 SER CB C 64.619 0.031 1 475 95 96 SER N N 115.538 0.056 1 476 96 97 ALA C C 177.174 0.009 1 477 96 97 ALA CA C 52.889 0.051 1 478 96 97 ALA CB C 19.779 0.052 1 479 96 97 ALA N N 126.820 0.079 1 480 97 98 THR C C 173.086 0.034 1 481 97 98 THR CA C 60.138 0.035 1 482 97 98 THR CB C 71.387 0.052 1 483 97 98 THR CG2 C 21.495 0.049 1 484 97 98 THR N N 110.120 0.042 1 485 98 99 ASN C C 173.708 0.036 1 486 98 99 ASN CA C 53.719 0.041 1 487 98 99 ASN CB C 35.512 0.040 1 488 98 99 ASN CG C 178.274 0.031 1 489 98 99 ASN N N 112.804 0.079 1 490 99 100 VAL C C 172.676 0.010 1 491 99 100 VAL CA C 59.931 0.032 1 492 99 100 VAL CB C 34.924 0.043 1 493 99 100 VAL CG1 C 23.828 0.025 2 494 99 100 VAL CG2 C 21.411 0.020 2 495 99 100 VAL N N 112.568 0.078 1 496 100 101 GLY C C 172.287 0.061 1 497 100 101 GLY CA C 44.878 0.033 1 498 100 101 GLY N N 112.123 0.064 1 499 101 102 VAL C C 174.920 0.018 1 500 101 102 VAL CA C 61.364 0.053 1 501 101 102 VAL CB C 34.699 0.037 1 502 101 102 VAL CG1 C 19.974 0.027 2 503 101 102 VAL CG2 C 22.806 0.030 2 504 101 102 VAL N N 120.978 0.022 1 505 102 103 GLN C C 173.363 0.053 1 506 102 103 GLN CA C 54.121 0.036 1 507 102 103 GLN CB C 33.755 0.042 1 508 102 103 GLN CG C 35.071 0.039 1 509 102 103 GLN CD C 179.153 0.031 1 510 102 103 GLN N N 123.260 0.107 1 511 103 104 ILE C C 173.843 0.029 1 512 103 104 ILE CA C 60.412 0.051 1 513 103 104 ILE CB C 39.584 0.048 1 514 103 104 ILE CG1 C 27.359 0.042 1 515 103 104 ILE CG2 C 17.982 0.035 1 516 103 104 ILE CD1 C 13.899 0.060 1 517 103 104 ILE N N 122.957 0.072 1 518 104 105 LEU C C 177.986 0.038 1 519 104 105 LEU CA C 52.137 0.045 1 520 104 105 LEU CB C 42.949 0.040 1 521 104 105 LEU CG C 27.909 0.029 1 522 104 105 LEU CD1 C 24.553 0.033 2 523 104 105 LEU CD2 C 23.032 0.023 2 524 104 105 LEU N N 126.037 0.085 1 525 105 106 ASP C C 177.393 0.034 1 526 105 106 ASP CA C 51.248 0.041 1 527 105 106 ASP CB C 42.835 0.045 1 528 105 106 ASP CG C 178.886 0.040 1 529 105 106 ASP N N 117.816 0.073 1 530 106 107 ARG C C 177.738 0.042 1 531 106 107 ARG CA C 57.734 0.054 1 532 106 107 ARG CB C 27.450 0.034 1 533 106 107 ARG CG C 25.957 0.048 1 534 106 107 ARG CD C 44.002 0.051 1 535 106 107 ARG CZ C 158.964 0.039 1 536 106 107 ARG N N 110.282 0.081 1 537 107 108 THR C C 173.535 0.025 1 538 107 108 THR CA C 61.712 0.038 1 539 107 108 THR CB C 69.959 0.054 1 540 107 108 THR CG2 C 22.817 0.024 1 541 107 108 THR N N 117.709 0.053 1 542 108 109 GLY C C 173.393 0.006 1 543 108 109 GLY CA C 45.527 0.054 1 544 108 109 GLY N N 109.668 0.088 1 545 109 110 ALA C C 176.163 0.027 1 546 109 110 ALA CA C 50.942 0.036 1 547 109 110 ALA CB C 20.211 0.035 1 548 109 110 ALA N N 123.007 0.060 1 549 110 111 ALA C C 178.748 0.039 1 550 110 111 ALA CA C 51.325 0.023 1 551 110 111 ALA CB C 18.753 0.029 1 552 110 111 ALA N N 123.855 0.082 1 553 111 112 LEU C C 177.092 0.025 1 554 111 112 LEU CA C 54.338 0.036 1 555 111 112 LEU CB C 42.253 0.025 1 556 111 112 LEU CG C 26.604 0.017 1 557 111 112 LEU CD1 C 26.869 0.029 2 558 111 112 LEU CD2 C 22.496 0.021 2 559 111 112 LEU N N 126.392 0.122 1 560 112 113 THR C C 174.818 0.022 1 561 112 113 THR CA C 64.444 0.062 1 562 112 113 THR CB C 68.647 0.051 1 563 112 113 THR CG2 C 22.703 0.022 1 564 112 113 THR N N 118.519 0.081 1 565 113 114 LEU C C 177.604 0.037 1 566 113 114 LEU CA C 54.630 0.034 1 567 113 114 LEU CB C 40.635 0.032 1 568 113 114 LEU CG C 26.576 0.038 1 569 113 114 LEU CD1 C 26.214 0.024 2 570 113 114 LEU CD2 C 23.011 0.027 2 571 113 114 LEU N N 130.761 0.127 1 572 114 115 ASP C C 177.506 0.025 1 573 114 115 ASP CA C 53.047 0.034 1 574 114 115 ASP CB C 41.615 0.021 1 575 114 115 ASP CG C 180.392 0.021 1 576 114 115 ASP N N 117.176 0.090 1 577 115 116 GLY C C 172.052 0.041 1 578 115 116 GLY CA C 46.792 0.053 1 579 115 116 GLY N N 109.884 0.089 1 580 116 117 ALA C C 175.429 0.015 1 581 116 117 ALA CA C 51.090 0.046 1 582 116 117 ALA CB C 21.050 0.020 1 583 116 117 ALA N N 119.517 0.053 1 584 117 118 THR C C 173.916 0.016 1 585 117 118 THR CA C 61.941 0.051 1 586 117 118 THR CB C 67.592 0.079 1 587 117 118 THR CG2 C 21.581 0.026 1 588 117 118 THR N N 120.277 0.072 1 589 118 119 PHE C C 176.799 0.060 1 590 118 119 PHE CA C 59.859 0.042 1 591 118 119 PHE CB C 40.325 0.051 1 592 118 119 PHE CG C 140.988 0.009 1 593 118 119 PHE CE1 C 129.204 0.000 3 594 118 119 PHE CE2 C 129.204 0.000 3 595 118 119 PHE N N 126.002 0.070 1 596 119 120 SER C C 172.520 0.017 1 597 119 120 SER CA C 57.980 0.043 1 598 119 120 SER CB C 66.836 0.048 1 599 119 120 SER N N 115.205 0.065 1 600 120 121 SER C C 176.430 0.029 1 601 120 121 SER CA C 60.279 0.046 1 602 120 121 SER CB C 63.728 0.044 1 603 120 121 SER N N 113.865 0.067 1 604 121 122 GLU C C 176.960 0.017 1 605 121 122 GLU CA C 57.076 0.061 1 606 121 122 GLU CB C 31.102 0.039 1 607 121 122 GLU CG C 36.558 0.057 1 608 121 122 GLU CD C 182.840 0.031 1 609 121 122 GLU N N 128.154 0.145 1 610 122 123 THR C C 172.369 0.010 1 611 122 123 THR CA C 62.127 0.032 1 612 122 123 THR CB C 69.459 0.035 1 613 122 123 THR CG2 C 21.940 0.021 1 614 122 123 THR N N 119.053 0.056 1 615 123 124 THR C C 173.616 0.013 1 616 123 124 THR CA C 64.085 0.043 1 617 123 124 THR CB C 69.367 0.029 1 618 123 124 THR CG2 C 22.043 0.025 1 619 123 124 THR N N 124.174 0.016 1 620 124 125 LEU C C 178.194 0.024 1 621 124 125 LEU CA C 53.671 0.032 1 622 124 125 LEU CB C 43.934 0.029 1 623 124 125 LEU CG C 26.788 0.035 1 624 124 125 LEU CD1 C 25.195 0.025 2 625 124 125 LEU CD2 C 21.083 0.019 2 626 124 125 LEU N N 125.966 0.010 1 627 125 126 ASN C C 175.366 0.037 1 628 125 126 ASN CA C 51.448 0.022 1 629 125 126 ASN CB C 43.304 0.029 1 630 125 126 ASN N N 115.967 0.085 1 631 126 127 ASN C C 178.151 0.032 1 632 126 127 ASN CA C 54.180 0.024 1 633 126 127 ASN CB C 38.217 0.022 1 634 126 127 ASN CG C 176.305 0.027 1 635 126 127 ASN N N 121.663 0.040 1 636 127 128 GLY C C 174.455 0.029 1 637 127 128 GLY CA C 46.511 0.047 1 638 127 128 GLY N N 114.433 0.031 1 639 128 129 THR C C 174.420 0.025 1 640 128 129 THR CA C 63.658 0.048 1 641 128 129 THR CB C 68.927 0.069 1 642 128 129 THR CG2 C 22.671 0.021 1 643 128 129 THR N N 125.596 0.113 1 644 129 130 ASN C C 172.790 0.050 1 645 129 130 ASN CA C 52.193 0.039 1 646 129 130 ASN CB C 44.193 0.019 1 647 129 130 ASN N N 124.172 0.162 1 648 130 131 THR C C 172.291 0.026 1 649 130 131 THR CA C 62.038 0.053 1 650 130 131 THR CB C 69.774 0.049 1 651 130 131 THR CG2 C 21.828 0.028 1 652 130 131 THR N N 120.025 0.047 1 653 131 132 ILE C C 173.904 0.022 1 654 131 132 ILE CA C 56.904 0.056 1 655 131 132 ILE CB C 38.235 0.054 1 656 131 132 ILE CG1 C 26.685 0.036 1 657 131 132 ILE CG2 C 18.707 0.045 1 658 131 132 ILE CD1 C 10.744 0.057 1 659 131 132 ILE N N 126.701 0.094 1 660 132 133 PRO C C 174.556 0.050 1 661 132 133 PRO CA C 62.541 0.075 1 662 132 133 PRO CB C 32.113 0.049 1 663 132 133 PRO CG C 25.917 0.032 1 664 132 133 PRO CD C 50.031 0.050 1 665 132 133 PRO N N 123.956 0.096 1 666 133 134 PHE C C 176.134 0.035 1 667 133 134 PHE CA C 56.514 0.042 1 668 133 134 PHE CB C 44.534 0.033 1 669 133 134 PHE CG C 142.187 0.059 1 670 133 134 PHE N N 115.132 0.106 1 671 134 135 GLN C C 174.494 0.024 1 672 134 135 GLN CA C 54.176 0.034 1 673 134 135 GLN CB C 34.779 0.046 1 674 134 135 GLN CG C 34.997 0.045 1 675 134 135 GLN CD C 180.300 0.042 1 676 134 135 GLN N N 117.128 0.051 1 677 135 136 ALA C C 175.307 0.031 1 678 135 136 ALA CA C 49.701 0.037 1 679 135 136 ALA CB C 23.610 0.034 1 680 135 136 ALA N N 121.183 0.099 1 681 136 137 ARG C C 172.903 0.041 1 682 136 137 ARG CA C 53.552 0.038 1 683 136 137 ARG CB C 33.157 0.042 1 684 136 137 ARG CG C 25.120 0.039 1 685 136 137 ARG CD C 44.885 0.026 1 686 136 137 ARG CZ C 159.536 0.018 1 687 136 137 ARG N N 114.038 0.042 1 688 136 137 ARG NE N 87.117 0.000 1 689 137 138 TYR C C 174.930 0.016 1 690 137 138 TYR CA C 58.111 0.052 1 691 137 138 TYR CB C 40.922 0.068 1 692 137 138 TYR CG C 129.103 0.103 1 693 137 138 TYR CE1 C 117.988 0.066 3 694 137 138 TYR CE2 C 117.988 0.066 3 695 137 138 TYR N N 118.561 0.061 1 696 138 139 PHE C C 173.514 0.024 1 697 138 139 PHE CA C 56.115 0.047 1 698 138 139 PHE CB C 44.373 0.046 1 699 138 139 PHE CG C 136.569 0.046 1 700 138 139 PHE N N 122.782 0.039 1 701 139 140 ALA C C 175.856 0.057 1 702 139 140 ALA CA C 50.390 0.032 1 703 139 140 ALA CB C 20.183 0.043 1 704 139 140 ALA N N 130.789 0.101 1 705 140 141 THR C C 173.789 0.042 1 706 140 141 THR CA C 60.690 0.039 1 707 140 141 THR CB C 66.886 0.068 1 708 140 141 THR CG2 C 21.923 0.051 1 709 140 141 THR N N 111.791 0.047 1 710 141 142 GLY C C 169.460 0.043 1 711 141 142 GLY CA C 44.203 0.040 1 712 141 142 GLY N N 110.232 0.047 1 713 142 143 ALA C C 177.209 0.035 1 714 142 143 ALA CA C 51.998 0.039 1 715 142 143 ALA CB C 17.106 0.052 1 716 142 143 ALA N N 121.902 0.075 1 717 143 144 ALA C C 178.092 0.024 1 718 143 144 ALA CA C 52.417 0.031 1 719 143 144 ALA CB C 21.426 0.038 1 720 143 144 ALA N N 130.050 0.095 1 721 144 145 THR C C 171.315 0.051 1 722 144 145 THR CA C 58.086 0.042 1 723 144 145 THR CB C 68.027 0.084 1 724 144 145 THR CG2 C 21.187 0.049 1 725 144 145 THR N N 110.414 0.050 1 726 145 146 PRO C C 176.328 0.037 1 727 145 146 PRO CA C 62.652 0.049 1 728 145 146 PRO CB C 33.600 0.044 1 729 145 146 PRO CG C 28.321 0.035 1 730 145 146 PRO CD C 50.460 0.031 1 731 145 146 PRO N N 128.201 0.129 1 732 146 147 GLY C C 172.388 0.031 1 733 146 147 GLY CA C 44.403 0.054 1 734 146 147 GLY N N 107.627 0.053 1 735 147 148 ALA C C 177.159 0.039 1 736 147 148 ALA CA C 54.143 0.028 1 737 147 148 ALA CB C 19.220 0.037 1 738 147 148 ALA N N 123.117 0.058 1 739 148 149 ALA C C 173.786 0.029 1 740 148 149 ALA CA C 51.075 0.024 1 741 148 149 ALA CB C 18.068 0.041 1 742 148 149 ALA N N 128.058 0.098 1 743 149 150 ASN C C 173.742 0.019 1 744 149 150 ASN CA C 51.127 0.028 1 745 149 150 ASN CB C 39.823 0.065 1 746 149 150 ASN CG C 176.138 0.039 1 747 149 150 ASN N N 120.891 0.078 1 748 150 151 ALA C C 175.566 0.021 1 749 150 151 ALA CA C 52.187 0.055 1 750 150 151 ALA CB C 24.202 0.035 1 751 150 151 ALA N N 120.915 0.090 1 752 151 152 ASP C C 172.761 0.052 1 753 151 152 ASP CA C 54.161 0.053 1 754 151 152 ASP CB C 46.133 0.040 1 755 151 152 ASP CG C 180.676 0.038 1 756 151 152 ASP N N 118.322 0.076 1 757 152 153 ALA C C 175.879 0.036 1 758 152 153 ALA CA C 51.133 0.033 1 759 152 153 ALA CB C 23.372 0.031 1 760 152 153 ALA N N 122.077 0.073 1 761 153 154 THR C C 173.843 0.026 1 762 153 154 THR CA C 60.197 0.036 1 763 153 154 THR CB C 71.433 0.035 1 764 153 154 THR N N 110.212 0.113 1 765 154 155 PHE C C 173.587 0.017 1 766 154 155 PHE CA C 55.402 0.069 1 767 154 155 PHE CB C 42.275 0.034 1 768 154 155 PHE CG C 139.074 0.064 1 769 154 155 PHE N N 114.422 0.111 1 770 155 156 LYS C C 174.172 0.030 1 771 155 156 LYS CA C 53.946 0.030 1 772 155 156 LYS CB C 35.605 0.052 1 773 155 156 LYS CG C 23.099 0.027 1 774 155 156 LYS CD C 29.365 0.041 1 775 155 156 LYS CE C 41.510 0.047 1 776 155 156 LYS N N 119.227 0.055 1 777 156 157 VAL C C 172.959 0.036 1 778 156 157 VAL CA C 60.968 0.045 1 779 156 157 VAL CB C 34.322 0.030 1 780 156 157 VAL CG1 C 20.784 0.026 2 781 156 157 VAL CG2 C 21.027 0.018 2 782 156 157 VAL N N 119.748 0.055 1 783 157 158 GLN C C 173.888 0.018 1 784 157 158 GLN CA C 53.393 0.022 1 785 157 158 GLN CB C 35.145 0.038 1 786 157 158 GLN CG C 34.508 0.034 1 787 157 158 GLN N N 126.066 0.063 1 788 158 159 TYR C C 175.865 0.019 1 789 158 159 TYR CA C 56.445 0.055 1 790 158 159 TYR CB C 43.822 0.063 1 791 158 159 TYR CG C 130.058 0.058 1 792 158 159 TYR CE1 C 117.861 0.035 3 793 158 159 TYR CE2 C 117.861 0.035 3 794 158 159 TYR N N 126.332 0.062 1 795 159 160 GLN C C 179.264 0.022 1 796 159 160 GLN CA C 57.671 0.043 1 797 159 160 GLN CB C 32.649 0.034 1 798 159 160 GLN CG C 34.154 0.024 1 799 159 160 GLN CD C 179.925 0.023 1 800 159 160 GLN N N 125.776 0.066 1 stop_ save_