data_27141 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the N-terminal Signaling Domain of the Pseudomonas capeferrum TonB-dependent Transducer PupB ; _BMRB_accession_number 27141 _BMRB_flat_file_name bmr27141.str _Entry_type original _Submission_date 2017-06-16 _Accession_date 2017-06-16 _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 Jensen Jaime L. . 2 Colbert Christopher L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 397 "13C chemical shifts" 309 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-17 update BMRB 'update entry citation' 2017-11-08 original author 'original release' stop_ _Original_release_date 2017-06-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR assignments of the N-terminal signaling domain of the TonB-dependent outer membrane transducer PupB ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29071576 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jensen Jaime L. . 2 Wu Qiong . . 3 Colbert Christopher L. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 91 _Page_last 94 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PupB-NTSD monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PupB-NTSD monomer' $PupB-NTSD stop_ _System_molecular_weight 8101 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details monomer save_ ######################## # Monomeric polymers # ######################## save_PupB-NTSD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PupB-NTSD _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Bacterial ferric-pseudobactin BN7/BN8 receptor N-terminal signaling domain' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GSAQADFDIPAGPLAPALAH FGQSAHILLSYPTALTEGRS TSGLAGRFDIDQGLAILLAG TGLEASRGANASYSLQASAS TG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 ALA 4 4 GLN 5 5 ALA 6 6 ASP 7 7 PHE 8 8 ASP 9 9 ILE 10 10 PRO 11 11 ALA 12 12 GLY 13 13 PRO 14 14 LEU 15 15 ALA 16 16 PRO 17 17 ALA 18 18 LEU 19 19 ALA 20 20 HIS 21 21 PHE 22 22 GLY 23 23 GLN 24 24 SER 25 25 ALA 26 26 HIS 27 27 ILE 28 28 LEU 29 29 LEU 30 30 SER 31 31 TYR 32 32 PRO 33 33 THR 34 34 ALA 35 35 LEU 36 36 THR 37 37 GLU 38 38 GLY 39 39 ARG 40 40 SER 41 41 THR 42 42 SER 43 43 GLY 44 44 LEU 45 45 ALA 46 46 GLY 47 47 ARG 48 48 PHE 49 49 ASP 50 50 ILE 51 51 ASP 52 52 GLN 53 53 GLY 54 54 LEU 55 55 ALA 56 56 ILE 57 57 LEU 58 58 LEU 59 59 ALA 60 60 GLY 61 61 THR 62 62 GLY 63 63 LEU 64 64 GLU 65 65 ALA 66 66 SER 67 67 ARG 68 68 GLY 69 69 ALA 70 70 ASN 71 71 ALA 72 72 SER 73 73 TYR 74 74 SER 75 75 LEU 76 76 GLN 77 77 ALA 78 78 SER 79 79 ALA 80 80 SER 81 81 THR 82 82 GLY 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 UNP A0A084CH10 PupB . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PupB-NTSD g-proteobacteria 1495066 Bacteria . Pseudomonas capeferrum 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 $PupB-NTSD 'recombinant technology' . Escherichia coli BL21(DE3)pLysS pGEXr stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM Sodium phosphate pH 6.0, 100 mM NaCl' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PupB-NTSD 1 mM [U-15N] $PupB-NTSD 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 100 . mM pH 6.0 . pH pressure 1 . atm temperature 273 . 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 direct . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal direct . . . 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 $VNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 'PupB-NTSD monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 4.051 0.007 2 2 1 1 GLY HA3 H 3.837 0.020 2 3 1 1 GLY C C 174.063 0.000 1 4 1 1 GLY CA C 45.115 0.091 1 5 2 2 SER H H 8.388 0.014 1 6 2 2 SER HA H 4.529 0.005 1 7 2 2 SER HB2 H 3.905 0.006 1 8 2 2 SER C C 173.991 0.000 1 9 2 2 SER CA C 58.092 0.064 1 10 2 2 SER CB C 64.201 0.019 1 11 2 2 SER N N 116.017 0.117 1 12 3 3 ALA H H 8.505 0.013 1 13 3 3 ALA HA H 4.421 0.008 1 14 3 3 ALA HB H 1.445 0.020 1 15 3 3 ALA C C 176.676 0.000 1 16 3 3 ALA CA C 52.452 0.030 1 17 3 3 ALA CB C 19.536 0.017 1 18 3 3 ALA N N 126.122 0.064 1 19 4 4 GLN H H 8.099 0.012 1 20 4 4 GLN HA H 4.798 0.013 1 21 4 4 GLN HB2 H 1.760 0.006 2 22 4 4 GLN HB3 H 1.614 0.004 2 23 4 4 GLN HG2 H 2.173 0.024 2 24 4 4 GLN HG3 H 2.332 0.020 2 25 4 4 GLN HE21 H 7.008 0.016 1 26 4 4 GLN HE22 H 7.557 0.016 1 27 4 4 GLN C C 174.844 0.000 1 28 4 4 GLN CA C 54.849 0.025 1 29 4 4 GLN CB C 31.814 0.060 1 30 4 4 GLN CG C 34.006 0.026 1 31 4 4 GLN N N 117.453 0.072 1 32 4 4 GLN NE2 N 111.996 0.171 1 33 5 5 ALA H H 8.277 0.008 1 34 5 5 ALA HA H 4.298 0.020 1 35 5 5 ALA HB H 0.707 0.019 1 36 5 5 ALA C C 173.225 0.000 1 37 5 5 ALA CA C 50.732 0.015 1 38 5 5 ALA CB C 21.497 0.051 1 39 5 5 ALA N N 122.211 0.031 1 40 6 6 ASP H H 7.689 0.018 1 41 6 6 ASP HA H 4.796 0.016 1 42 6 6 ASP HB2 H 2.316 0.025 1 43 6 6 ASP C C 175.135 0.000 1 44 6 6 ASP CA C 53.936 0.015 1 45 6 6 ASP CB C 42.152 0.041 1 46 6 6 ASP N N 117.560 0.041 1 47 7 7 PHE H H 8.888 0.013 1 48 7 7 PHE HA H 4.729 0.008 1 49 7 7 PHE HB2 H 2.854 0.022 2 50 7 7 PHE HB3 H 2.470 0.000 2 51 7 7 PHE HD1 H 7.151 0.004 1 52 7 7 PHE HD2 H 7.151 0.004 1 53 7 7 PHE HE1 H 7.161 0.038 1 54 7 7 PHE HE2 H 7.161 0.038 1 55 7 7 PHE C C 176.112 0.000 1 56 7 7 PHE CA C 57.696 0.041 1 57 7 7 PHE CB C 43.430 0.023 1 58 7 7 PHE CD1 C 132.261 0.023 1 59 7 7 PHE CD2 C 132.261 0.023 1 60 7 7 PHE CE1 C 129.895 0.005 1 61 7 7 PHE CE2 C 129.895 0.005 1 62 7 7 PHE N N 119.871 0.052 1 63 8 8 ASP H H 8.873 0.014 1 64 8 8 ASP HA H 4.852 0.007 1 65 8 8 ASP HB2 H 2.749 0.000 2 66 8 8 ASP HB3 H 2.445 0.017 2 67 8 8 ASP C C 173.575 0.000 1 68 8 8 ASP CA C 54.219 0.044 1 69 8 8 ASP CB C 40.544 0.082 1 70 8 8 ASP N N 124.512 0.068 1 71 9 9 ILE H H 9.065 0.015 1 72 9 9 ILE HA H 4.393 0.009 1 73 9 9 ILE HG12 H 2.449 0.000 2 74 9 9 ILE HG13 H 1.137 0.000 2 75 9 9 ILE HG2 H 0.984 0.000 1 76 9 9 ILE HD1 H 0.940 0.000 1 77 9 9 ILE CA C 58.197 0.072 1 78 9 9 ILE CB C 40.194 0.000 1 79 9 9 ILE CG1 C 27.730 0.000 1 80 9 9 ILE CG2 C 17.421 0.000 1 81 9 9 ILE CD1 C 13.231 0.000 1 82 9 9 ILE N N 124.093 0.107 1 83 10 10 PRO HA H 4.455 0.008 1 84 10 10 PRO HB2 H 2.274 0.000 2 85 10 10 PRO HB3 H 1.850 0.000 2 86 10 10 PRO HG2 H 1.945 0.006 1 87 10 10 PRO HD2 H 3.703 0.006 1 88 10 10 PRO C C 175.545 0.000 1 89 10 10 PRO CA C 62.345 0.066 1 90 10 10 PRO CB C 32.665 0.026 1 91 10 10 PRO CG C 26.868 0.056 1 92 10 10 PRO CD C 51.430 0.020 1 93 11 11 ALA H H 8.062 0.018 1 94 11 11 ALA HA H 3.879 0.017 1 95 11 11 ALA HB H 1.338 0.020 1 96 11 11 ALA C C 177.897 0.000 1 97 11 11 ALA CA C 52.446 0.011 1 98 11 11 ALA CB C 19.148 0.035 1 99 11 11 ALA N N 120.426 0.071 1 100 12 12 GLY H H 8.065 0.018 1 101 12 12 GLY HA2 H 4.498 0.020 1 102 12 12 GLY CA C 44.991 0.023 1 103 12 12 GLY N N 107.841 0.077 1 104 13 13 PRO HA H 4.470 0.000 1 105 13 13 PRO HB2 H 2.030 0.009 2 106 13 13 PRO HB3 H 2.498 0.005 2 107 13 13 PRO HG2 H 1.781 0.000 1 108 13 13 PRO HD2 H 3.554 0.004 1 109 13 13 PRO C C 177.048 0.000 1 110 13 13 PRO CA C 62.851 0.049 1 111 13 13 PRO CB C 32.010 0.066 1 112 13 13 PRO CG C 27.600 0.000 1 113 13 13 PRO CD C 49.640 0.039 1 114 14 14 LEU H H 8.412 0.012 1 115 14 14 LEU HA H 4.534 0.000 1 116 14 14 LEU HB2 H 1.606 0.019 1 117 14 14 LEU HG H 1.254 0.000 1 118 14 14 LEU HD1 H 0.860 0.006 2 119 14 14 LEU HD2 H 0.617 0.019 2 120 14 14 LEU C C 177.286 0.000 1 121 14 14 LEU CA C 57.892 0.002 1 122 14 14 LEU CB C 43.045 0.029 1 123 14 14 LEU CG C 27.251 0.000 1 124 14 14 LEU CD1 C 22.847 0.000 2 125 14 14 LEU CD2 C 22.657 0.031 2 126 14 14 LEU N N 124.000 0.098 1 127 15 15 ALA H H 9.364 0.014 1 128 15 15 ALA HA H 4.051 0.000 1 129 15 15 ALA HB H 1.561 0.006 1 130 15 15 ALA CA C 57.924 0.002 1 131 15 15 ALA CB C 15.191 0.030 1 132 15 15 ALA N N 120.429 0.072 1 133 16 16 PRO HA H 4.395 0.006 1 134 16 16 PRO HB2 H 2.273 0.001 2 135 16 16 PRO HB3 H 1.993 0.000 2 136 16 16 PRO HG2 H 1.335 0.000 1 137 16 16 PRO HD2 H 3.602 0.019 1 138 16 16 PRO C C 179.336 0.000 1 139 16 16 PRO CA C 65.274 0.042 1 140 16 16 PRO CB C 30.282 0.027 1 141 16 16 PRO CG C 28.168 0.000 1 142 16 16 PRO CD C 49.658 0.001 1 143 17 17 ALA H H 6.736 0.025 1 144 17 17 ALA HA H 4.224 0.023 1 145 17 17 ALA HB H 1.460 0.021 1 146 17 17 ALA C C 179.796 0.000 1 147 17 17 ALA CA C 55.164 0.019 1 148 17 17 ALA CB C 19.770 0.072 1 149 17 17 ALA N N 120.840 0.120 1 150 18 18 LEU H H 8.438 0.018 1 151 18 18 LEU HA H 3.797 0.018 1 152 18 18 LEU HB2 H 1.442 0.017 2 153 18 18 LEU HB3 H 1.157 0.009 2 154 18 18 LEU HG H 1.891 0.017 1 155 18 18 LEU HD1 H 0.304 0.005 2 156 18 18 LEU HD2 H 0.076 0.016 2 157 18 18 LEU C C 179.229 0.000 1 158 18 18 LEU CA C 57.396 0.023 1 159 18 18 LEU CB C 41.520 0.061 1 160 18 18 LEU CG C 26.467 0.000 1 161 18 18 LEU CD1 C 22.919 0.068 1 162 18 18 LEU N N 118.968 0.066 1 163 19 19 ALA H H 7.680 0.011 1 164 19 19 ALA HA H 4.268 0.020 1 165 19 19 ALA HB H 1.513 0.022 1 166 19 19 ALA C C 180.900 0.000 1 167 19 19 ALA CA C 55.056 0.038 1 168 19 19 ALA CB C 17.525 0.028 1 169 19 19 ALA N N 122.188 0.047 1 170 20 20 HIS H H 8.051 0.018 1 171 20 20 HIS HA H 4.547 0.018 1 172 20 20 HIS HB2 H 3.432 0.028 2 173 20 20 HIS HB3 H 3.345 0.019 2 174 20 20 HIS HD1 H 7.270 0.000 1 175 20 20 HIS HD2 H 7.390 0.000 1 176 20 20 HIS HE1 H 7.886 0.004 1 177 20 20 HIS HE2 H 7.969 0.000 1 178 20 20 HIS C C 177.942 0.000 1 179 20 20 HIS CA C 57.718 0.022 1 180 20 20 HIS CB C 30.128 0.018 1 181 20 20 HIS CE1 C 135.877 0.000 1 182 20 20 HIS N N 118.562 0.067 1 183 21 21 PHE H H 9.168 0.018 1 184 21 21 PHE HA H 4.693 0.000 1 185 21 21 PHE HB2 H 2.856 0.008 2 186 21 21 PHE HB3 H 3.191 0.018 2 187 21 21 PHE HD1 H 6.460 0.021 1 188 21 21 PHE HD2 H 6.460 0.021 1 189 21 21 PHE HE1 H 6.438 0.023 1 190 21 21 PHE HE2 H 6.438 0.023 1 191 21 21 PHE CA C 62.967 0.004 1 192 21 21 PHE CB C 39.342 0.015 1 193 21 21 PHE CD1 C 134.219 0.000 1 194 21 21 PHE CD2 C 134.219 0.000 1 195 21 21 PHE CE1 C 131.285 0.000 1 196 21 21 PHE CE2 C 131.285 0.000 1 197 21 21 PHE N N 122.760 0.133 1 198 22 22 GLY H H 8.848 0.017 1 199 22 22 GLY HA2 H 4.122 0.005 2 200 22 22 GLY HA3 H 3.690 0.007 2 201 22 22 GLY C C 175.923 0.001 1 202 22 22 GLY CA C 47.647 0.023 1 203 22 22 GLY N N 105.139 0.099 1 204 23 23 GLN H H 7.717 0.017 1 205 23 23 GLN HA H 4.148 0.014 1 206 23 23 GLN HB2 H 2.194 0.007 2 207 23 23 GLN HB3 H 2.066 0.001 2 208 23 23 GLN HG2 H 2.468 0.027 2 209 23 23 GLN HG3 H 2.371 0.005 2 210 23 23 GLN HE21 H 6.643 0.031 1 211 23 23 GLN HE22 H 7.560 0.028 1 212 23 23 GLN C C 178.786 0.000 1 213 23 23 GLN CA C 58.483 0.042 1 214 23 23 GLN CB C 28.672 0.037 1 215 23 23 GLN CG C 33.798 0.023 1 216 23 23 GLN N N 119.272 0.070 1 217 23 23 GLN NE2 N 111.656 0.214 1 218 24 24 SER H H 8.310 0.014 1 219 24 24 SER HA H 4.086 0.017 1 220 24 24 SER HB2 H 3.782 0.024 2 221 24 24 SER HB3 H 3.598 0.023 2 222 24 24 SER HG H 3.599 0.000 1 223 24 24 SER C C 174.415 0.000 1 224 24 24 SER CA C 61.893 0.035 1 225 24 24 SER CB C 63.874 0.091 1 226 24 24 SER N N 115.613 0.087 1 227 25 25 ALA H H 8.284 0.011 1 228 25 25 ALA HA H 3.877 0.015 1 229 25 25 ALA HB H 1.028 0.016 1 230 25 25 ALA C C 175.576 0.000 1 231 25 25 ALA CA C 51.631 0.070 1 232 25 25 ALA CB C 20.110 0.025 1 233 25 25 ALA N N 119.117 0.028 1 234 26 26 HIS H H 7.526 0.016 1 235 26 26 HIS HA H 4.274 0.018 1 236 26 26 HIS HB2 H 3.301 0.014 2 237 26 26 HIS HB3 H 3.459 0.018 2 238 26 26 HIS HD1 H 7.160 0.002 1 239 26 26 HIS HD2 H 7.297 0.003 1 240 26 26 HIS HE1 H 8.346 0.004 1 241 26 26 HIS C C 174.292 0.000 1 242 26 26 HIS CA C 56.144 0.046 1 243 26 26 HIS CB C 25.731 0.022 1 244 26 26 HIS CE1 C 135.868 0.000 1 245 26 26 HIS N N 113.979 0.051 1 246 27 27 ILE H H 7.783 0.013 1 247 27 27 ILE HA H 4.941 0.013 1 248 27 27 ILE HB H 1.996 0.015 1 249 27 27 ILE HG12 H 1.295 0.007 2 250 27 27 ILE HG13 H 0.944 0.003 2 251 27 27 ILE HG2 H 1.242 0.000 1 252 27 27 ILE HD1 H 0.644 0.020 1 253 27 27 ILE C C 174.509 0.000 1 254 27 27 ILE CA C 58.816 0.075 1 255 27 27 ILE CB C 42.197 0.006 1 256 27 27 ILE CG1 C 26.146 0.000 1 257 27 27 ILE CD1 C 18.333 0.000 1 258 27 27 ILE N N 110.447 0.036 1 259 28 28 LEU H H 8.585 0.014 1 260 28 28 LEU HA H 4.603 0.019 1 261 28 28 LEU HB2 H 1.623 0.018 2 262 28 28 LEU HB3 H 1.418 0.004 2 263 28 28 LEU HG H 1.161 0.001 1 264 28 28 LEU HD1 H 0.885 0.008 2 265 28 28 LEU HD2 H 0.618 0.000 2 266 28 28 LEU C C 175.393 0.000 1 267 28 28 LEU CA C 54.194 0.015 1 268 28 28 LEU CB C 42.746 0.047 1 269 28 28 LEU CG C 27.236 0.093 1 270 28 28 LEU CD1 C 24.480 0.029 1 271 28 28 LEU N N 123.855 0.050 1 272 29 29 LEU H H 8.445 0.011 1 273 29 29 LEU HA H 5.205 0.016 1 274 29 29 LEU HB2 H 1.781 0.022 2 275 29 29 LEU HB3 H 1.504 0.014 2 276 29 29 LEU HG H 1.457 0.002 1 277 29 29 LEU HD1 H 0.836 0.016 1 278 29 29 LEU C C 175.809 0.000 1 279 29 29 LEU CA C 53.745 0.055 1 280 29 29 LEU CB C 45.124 0.059 1 281 29 29 LEU CG C 26.247 0.000 1 282 29 29 LEU CD1 C 26.286 0.033 1 283 29 29 LEU N N 125.573 0.036 1 284 30 30 SER H H 8.758 0.011 1 285 30 30 SER HA H 4.684 0.019 1 286 30 30 SER HB2 H 3.727 0.014 2 287 30 30 SER HB3 H 3.648 0.002 2 288 30 30 SER C C 172.957 0.000 1 289 30 30 SER CA C 56.904 0.056 1 290 30 30 SER CB C 64.435 0.086 1 291 30 30 SER N N 118.426 0.030 1 292 31 31 TYR H H 7.616 0.015 1 293 31 31 TYR HA H 5.096 0.018 1 294 31 31 TYR HB2 H 3.183 0.020 2 295 31 31 TYR HB3 H 2.618 0.005 2 296 31 31 TYR HD1 H 6.630 0.005 1 297 31 31 TYR HD2 H 6.630 0.005 1 298 31 31 TYR HE1 H 6.605 0.006 1 299 31 31 TYR HE2 H 6.605 0.006 1 300 31 31 TYR CA C 54.548 0.065 1 301 31 31 TYR CB C 37.207 0.010 1 302 31 31 TYR CD1 C 134.223 0.011 1 303 31 31 TYR CD2 C 134.223 0.011 1 304 31 31 TYR CE1 C 117.623 0.010 1 305 31 31 TYR CE2 C 117.623 0.010 1 306 31 31 TYR N N 120.515 0.112 1 307 32 32 PRO HA H 4.698 0.013 1 308 32 32 PRO HB2 H 2.388 0.012 2 309 32 32 PRO HB3 H 2.265 0.000 2 310 32 32 PRO HG2 H 2.087 0.010 1 311 32 32 PRO HD2 H 3.638 0.002 2 312 32 32 PRO HD3 H 3.994 0.015 2 313 32 32 PRO C C 178.524 0.000 1 314 32 32 PRO CA C 61.616 0.015 1 315 32 32 PRO CB C 31.625 0.033 1 316 32 32 PRO CG C 27.616 0.007 1 317 32 32 PRO CD C 50.839 0.024 1 318 33 33 THR H H 8.565 0.013 1 319 33 33 THR HA H 4.733 0.001 1 320 33 33 THR HB H 3.989 0.023 1 321 33 33 THR HG2 H 1.286 0.022 1 322 33 33 THR C C 176.703 0.000 1 323 33 33 THR CA C 65.905 0.035 1 324 33 33 THR CB C 68.571 0.032 1 325 33 33 THR CG2 C 22.123 0.064 1 326 33 33 THR N N 120.209 0.116 1 327 34 34 ALA H H 8.753 0.010 1 328 34 34 ALA HA H 4.191 0.004 1 329 34 34 ALA HB H 1.413 0.022 1 330 34 34 ALA C C 179.777 0.000 1 331 34 34 ALA CA C 54.663 0.103 1 332 34 34 ALA CB C 18.501 0.037 1 333 34 34 ALA N N 121.801 0.058 1 334 35 35 LEU H H 7.698 0.016 1 335 35 35 LEU HA H 4.217 0.015 1 336 35 35 LEU HB2 H 1.712 0.008 2 337 35 35 LEU HB3 H 1.595 0.001 2 338 35 35 LEU HG H 1.161 0.000 1 339 35 35 LEU HD1 H 0.820 0.007 2 340 35 35 LEU HD2 H 0.769 0.006 2 341 35 35 LEU C C 176.808 0.000 1 342 35 35 LEU CA C 56.569 0.025 1 343 35 35 LEU CB C 42.959 0.038 1 344 35 35 LEU CG C 27.302 0.000 1 345 35 35 LEU CD2 C 24.708 0.063 1 346 35 35 LEU N N 115.949 0.051 1 347 36 36 THR H H 7.480 0.018 1 348 36 36 THR HA H 4.135 0.000 1 349 36 36 THR HB H 3.944 0.024 1 350 36 36 THR HG2 H 0.700 0.018 1 351 36 36 THR C C 175.717 0.000 1 352 36 36 THR CA C 62.075 0.032 1 353 36 36 THR CB C 69.103 0.021 1 354 36 36 THR CG2 C 22.572 0.000 1 355 36 36 THR N N 131.821 0.086 1 356 37 37 GLU H H 7.353 0.021 1 357 37 37 GLU HA H 4.082 0.023 1 358 37 37 GLU HB2 H 2.051 0.012 2 359 37 37 GLU HB3 H 1.975 0.003 2 360 37 37 GLU HG2 H 2.297 0.013 2 361 37 37 GLU HG3 H 2.350 0.001 2 362 37 37 GLU C C 177.464 0.000 1 363 37 37 GLU CA C 58.009 0.093 1 364 37 37 GLU CB C 29.460 0.049 1 365 37 37 GLU CG C 35.824 0.009 1 366 37 37 GLU N N 124.830 0.118 1 367 38 38 GLY H H 8.942 0.015 1 368 38 38 GLY HA2 H 4.082 0.006 2 369 38 38 GLY HA3 H 3.753 0.021 2 370 38 38 GLY C C 174.066 0.000 1 371 38 38 GLY CA C 45.964 0.061 1 372 38 38 GLY N N 112.999 0.059 1 373 39 39 ARG H H 7.448 0.020 1 374 39 39 ARG HA H 4.735 0.019 1 375 39 39 ARG HB2 H 1.581 0.004 2 376 39 39 ARG HB3 H 1.607 0.004 2 377 39 39 ARG HG2 H 1.477 0.024 1 378 39 39 ARG HD2 H 2.989 0.017 2 379 39 39 ARG HD3 H 3.294 0.013 2 380 39 39 ARG HE H 7.234 0.000 1 381 39 39 ARG C C 175.780 0.000 1 382 39 39 ARG CA C 54.685 0.045 1 383 39 39 ARG CB C 32.898 0.061 1 384 39 39 ARG CG C 28.494 0.078 1 385 39 39 ARG CD C 43.176 0.037 1 386 39 39 ARG N N 117.588 0.051 1 387 40 40 SER H H 8.958 0.011 1 388 40 40 SER HA H 4.920 0.016 1 389 40 40 SER HB2 H 3.590 0.019 2 390 40 40 SER HB3 H 3.510 0.006 2 391 40 40 SER C C 171.380 0.000 1 392 40 40 SER CA C 57.774 0.033 1 393 40 40 SER CB C 66.350 0.053 1 394 40 40 SER N N 117.718 0.050 1 395 41 41 THR H H 8.842 0.013 1 396 41 41 THR HA H 4.967 0.008 1 397 41 41 THR HB H 3.836 0.009 1 398 41 41 THR HG2 H 0.903 0.023 1 399 41 41 THR C C 174.367 0.000 1 400 41 41 THR CA C 58.438 0.031 1 401 41 41 THR CB C 69.403 0.042 1 402 41 41 THR CG2 C 19.056 0.031 1 403 41 41 THR N N 113.079 0.069 1 404 42 42 SER H H 9.059 0.008 1 405 42 42 SER HA H 4.491 0.020 1 406 42 42 SER HB2 H 3.948 0.021 2 407 42 42 SER HB3 H 3.804 0.001 2 408 42 42 SER C C 174.393 0.000 1 409 42 42 SER CA C 60.275 0.042 1 410 42 42 SER CB C 63.252 0.050 1 411 42 42 SER N N 124.910 0.095 1 412 43 43 GLY H H 8.641 0.012 1 413 43 43 GLY HA2 H 4.229 0.018 2 414 43 43 GLY HA3 H 2.954 0.016 2 415 43 43 GLY C C 171.649 0.000 1 416 43 43 GLY CA C 43.448 0.058 1 417 43 43 GLY N N 110.404 0.035 1 418 44 44 LEU H H 8.664 0.019 1 419 44 44 LEU HA H 4.256 0.010 1 420 44 44 LEU HB2 H 1.162 0.002 2 421 44 44 LEU HB3 H 1.376 0.019 2 422 44 44 LEU HG H 0.966 0.016 1 423 44 44 LEU HD1 H 0.893 0.000 2 424 44 44 LEU HD2 H 0.064 0.016 2 425 44 44 LEU C C 173.073 0.000 1 426 44 44 LEU CA C 55.381 0.056 1 427 44 44 LEU CB C 45.925 0.032 1 428 44 44 LEU CG C 27.051 0.039 1 429 44 44 LEU CD2 C 24.610 0.031 1 430 44 44 LEU N N 118.382 0.056 1 431 45 45 ALA H H 8.620 0.009 1 432 45 45 ALA HA H 5.151 0.016 1 433 45 45 ALA HB H 1.339 0.021 1 434 45 45 ALA C C 175.629 0.000 1 435 45 45 ALA CA C 51.100 0.024 1 436 45 45 ALA CB C 20.534 0.036 1 437 45 45 ALA N N 129.654 0.037 1 438 46 46 GLY H H 8.770 0.012 1 439 46 46 GLY HA2 H 3.731 0.002 2 440 46 46 GLY HA3 H 4.421 0.017 2 441 46 46 GLY C C 171.269 0.000 1 442 46 46 GLY CA C 44.083 0.013 1 443 46 46 GLY N N 111.572 0.034 1 444 47 47 ARG H H 7.818 0.014 1 445 47 47 ARG HA H 5.283 0.008 1 446 47 47 ARG HB2 H 1.486 0.030 1 447 47 47 ARG HG2 H 1.188 0.013 1 448 47 47 ARG HD2 H 2.978 0.019 2 449 47 47 ARG HE H 7.455 0.028 1 450 47 47 ARG C C 175.680 0.000 1 451 47 47 ARG CA C 54.734 0.031 1 452 47 47 ARG CB C 30.604 0.017 1 453 47 47 ARG CG C 27.092 0.005 1 454 47 47 ARG CD C 43.209 0.020 1 455 47 47 ARG N N 122.316 0.030 1 456 48 48 PHE H H 8.595 0.007 1 457 48 48 PHE HA H 4.941 0.018 1 458 48 48 PHE HB2 H 3.378 0.019 2 459 48 48 PHE HB3 H 2.553 0.017 2 460 48 48 PHE HD1 H 7.078 0.004 1 461 48 48 PHE HD2 H 7.078 0.004 1 462 48 48 PHE HE1 H 7.114 0.000 1 463 48 48 PHE HE2 H 7.114 0.000 1 464 48 48 PHE C C 176.021 0.000 1 465 48 48 PHE CA C 56.841 0.030 1 466 48 48 PHE CB C 44.981 0.023 1 467 48 48 PHE CD1 C 131.606 0.090 1 468 48 48 PHE CD2 C 131.606 0.090 1 469 48 48 PHE CE1 C 133.431 0.000 1 470 48 48 PHE CE2 C 133.431 0.000 1 471 48 48 PHE N N 122.242 0.038 1 472 49 49 ASP H H 8.696 0.010 1 473 49 49 ASP HA H 5.075 0.014 1 474 49 49 ASP HB2 H 2.882 0.002 2 475 49 49 ASP HB3 H 2.943 0.009 2 476 49 49 ASP C C 177.341 0.000 1 477 49 49 ASP CA C 54.290 0.073 1 478 49 49 ASP CB C 42.080 0.039 1 479 49 49 ASP N N 120.664 0.031 1 480 50 50 ILE H H 8.527 0.011 1 481 50 50 ILE HA H 3.621 0.018 1 482 50 50 ILE HB H 1.968 0.020 1 483 50 50 ILE HG12 H 1.749 0.019 2 484 50 50 ILE HG13 H 0.811 0.001 2 485 50 50 ILE HD1 H 0.846 0.020 1 486 50 50 ILE C C 177.075 0.000 1 487 50 50 ILE CA C 66.182 0.052 1 488 50 50 ILE CB C 37.587 0.016 1 489 50 50 ILE CG1 C 29.767 0.021 1 490 50 50 ILE CD1 C 18.370 0.035 1 491 50 50 ILE N N 122.834 0.102 1 492 51 51 ASP H H 8.143 0.016 1 493 51 51 ASP HA H 4.194 0.007 1 494 51 51 ASP HB2 H 2.736 0.016 2 495 51 51 ASP HB3 H 2.658 0.002 2 496 51 51 ASP C C 179.224 0.000 1 497 51 51 ASP CA C 58.144 0.021 1 498 51 51 ASP CB C 40.427 0.027 1 499 51 51 ASP N N 117.843 0.043 1 500 52 52 GLN H H 8.334 0.016 1 501 52 52 GLN HA H 4.069 0.019 1 502 52 52 GLN HB2 H 2.195 0.009 2 503 52 52 GLN HB3 H 2.255 0.012 2 504 52 52 GLN HG2 H 2.561 0.006 2 505 52 52 GLN HG3 H 2.401 0.021 2 506 52 52 GLN HE21 H 6.707 0.021 1 507 52 52 GLN HE22 H 7.476 0.000 1 508 52 52 GLN C C 178.462 0.000 1 509 52 52 GLN CA C 58.402 0.036 1 510 52 52 GLN CB C 28.847 0.088 1 511 52 52 GLN CG C 33.809 0.038 1 512 52 52 GLN N N 121.535 0.045 1 513 52 52 GLN NE2 N 111.486 0.161 1 514 53 53 GLY H H 9.052 0.012 1 515 53 53 GLY HA2 H 3.077 0.007 2 516 53 53 GLY HA3 H 2.952 0.000 2 517 53 53 GLY C C 174.164 0.000 1 518 53 53 GLY CA C 46.858 0.018 1 519 53 53 GLY N N 106.913 0.051 1 520 54 54 LEU H H 8.147 0.018 1 521 54 54 LEU HA H 2.997 0.007 1 522 54 54 LEU HB2 H 1.208 0.016 2 523 54 54 LEU HB3 H 1.121 0.001 2 524 54 54 LEU HG H 1.005 0.019 1 525 54 54 LEU HD1 H -0.086 0.018 1 526 54 54 LEU C C 177.345 0.001 1 527 54 54 LEU CA C 57.238 0.021 1 528 54 54 LEU CB C 40.797 0.021 1 529 54 54 LEU CG C 26.190 0.059 1 530 54 54 LEU CD1 C 23.083 0.000 1 531 54 54 LEU N N 122.420 0.074 1 532 55 55 ALA H H 7.267 0.018 1 533 55 55 ALA HA H 3.818 0.017 1 534 55 55 ALA HB H 1.394 0.017 1 535 55 55 ALA C C 181.008 0.001 1 536 55 55 ALA CA C 55.019 0.019 1 537 55 55 ALA CB C 17.507 0.022 1 538 55 55 ALA N N 119.330 0.101 1 539 56 56 ILE H H 7.637 0.014 1 540 56 56 ILE HA H 3.540 0.018 1 541 56 56 ILE HB H 1.409 0.024 1 542 56 56 ILE HG12 H 0.655 0.020 2 543 56 56 ILE HG13 H 0.583 0.000 2 544 56 56 ILE HG2 H 0.381 0.010 1 545 56 56 ILE HD1 H 0.323 0.012 1 546 56 56 ILE C C 179.566 0.000 1 547 56 56 ILE CA C 64.968 0.026 1 548 56 56 ILE CB C 37.850 0.011 1 549 56 56 ILE CG1 C 24.583 0.000 1 550 56 56 ILE CG2 C 17.823 0.000 1 551 56 56 ILE CD1 C 14.169 0.011 1 552 56 56 ILE N N 119.361 0.053 1 553 57 57 LEU H H 8.203 0.014 1 554 57 57 LEU HA H 3.507 0.019 1 555 57 57 LEU HB2 H 1.376 0.005 2 556 57 57 LEU HB3 H 1.148 0.007 2 557 57 57 LEU HG H 0.872 0.001 1 558 57 57 LEU HD1 H 0.556 0.008 2 559 57 57 LEU HD2 H 0.340 0.017 2 560 57 57 LEU C C 179.063 0.000 1 561 57 57 LEU CA C 57.709 0.025 1 562 57 57 LEU CB C 42.701 0.033 1 563 57 57 LEU CG C 24.261 0.000 1 564 57 57 LEU CD1 C 25.964 0.082 2 565 57 57 LEU CD2 C 25.987 0.033 2 566 57 57 LEU N N 122.652 0.045 1 567 58 58 LEU H H 7.747 0.012 1 568 58 58 LEU HA H 4.107 0.016 1 569 58 58 LEU HB2 H 1.604 0.024 2 570 58 58 LEU HB3 H 1.379 0.000 2 571 58 58 LEU HG H 1.031 0.005 1 572 58 58 LEU HD1 H 0.451 0.014 2 573 58 58 LEU HD2 H 0.513 0.006 2 574 58 58 LEU C C 177.772 0.000 1 575 58 58 LEU CA C 53.630 0.032 1 576 58 58 LEU CB C 41.045 0.021 1 577 58 58 LEU CG C 26.056 0.000 1 578 58 58 LEU CD2 C 22.495 0.069 1 579 58 58 LEU N N 111.329 0.071 1 580 59 59 ALA H H 7.577 0.012 1 581 59 59 ALA HA H 4.113 0.010 1 582 59 59 ALA HB H 1.470 0.019 1 583 59 59 ALA C C 179.292 0.000 1 584 59 59 ALA CA C 54.712 0.008 1 585 59 59 ALA CB C 17.633 0.020 1 586 59 59 ALA N N 128.803 0.069 1 587 60 60 GLY H H 8.939 0.011 1 588 60 60 GLY HA2 H 3.821 0.000 2 589 60 60 GLY HA3 H 4.214 0.022 2 590 60 60 GLY C C 175.576 0.000 1 591 60 60 GLY CA C 45.976 0.018 1 592 60 60 GLY N N 112.462 0.092 1 593 61 61 THR H H 8.142 0.011 1 594 61 61 THR HA H 4.391 0.013 1 595 61 61 THR HB H 4.024 0.000 1 596 61 61 THR HG2 H 1.281 0.016 1 597 61 61 THR C C 176.152 0.000 1 598 61 61 THR CA C 63.464 0.033 1 599 61 61 THR CB C 72.240 0.034 1 600 61 61 THR CG2 C 21.951 0.081 1 601 61 61 THR N N 109.143 0.044 1 602 62 62 GLY H H 8.807 0.009 1 603 62 62 GLY HA2 H 4.177 0.016 2 604 62 62 GLY HA3 H 3.738 0.021 2 605 62 62 GLY C C 173.528 0.000 1 606 62 62 GLY CA C 45.574 0.089 1 607 62 62 GLY N N 110.302 0.081 1 608 63 63 LEU H H 7.932 0.007 1 609 63 63 LEU HA H 5.039 0.014 1 610 63 63 LEU HB2 H 1.782 0.018 2 611 63 63 LEU HB3 H 1.695 0.001 2 612 63 63 LEU HG H 1.310 0.013 1 613 63 63 LEU HD1 H 0.989 0.020 2 614 63 63 LEU HD2 H 0.535 0.013 2 615 63 63 LEU C C 175.095 0.000 1 616 63 63 LEU CA C 52.923 0.049 1 617 63 63 LEU CB C 44.982 0.047 1 618 63 63 LEU CG C 26.003 0.054 1 619 63 63 LEU CD1 C 22.781 0.000 1 620 63 63 LEU N N 119.215 0.083 1 621 64 64 GLU H H 8.914 0.013 1 622 64 64 GLU HA H 4.464 0.006 1 623 64 64 GLU HB2 H 1.894 0.019 2 624 64 64 GLU HB3 H 1.771 0.000 2 625 64 64 GLU HG2 H 2.037 0.015 2 626 64 64 GLU HG3 H 1.896 0.013 2 627 64 64 GLU C C 173.476 0.000 1 628 64 64 GLU CA C 54.015 0.028 1 629 64 64 GLU CB C 33.440 0.004 1 630 64 64 GLU CG C 35.192 0.062 1 631 64 64 GLU N N 116.559 0.042 1 632 65 65 ALA H H 8.687 0.014 1 633 65 65 ALA HA H 5.238 0.016 1 634 65 65 ALA HB H 1.142 0.019 1 635 65 65 ALA C C 177.009 0.000 1 636 65 65 ALA CA C 50.303 0.036 1 637 65 65 ALA CB C 22.468 0.053 1 638 65 65 ALA N N 123.446 0.049 1 639 66 66 SER H H 8.796 0.020 1 640 66 66 SER HA H 4.655 0.017 1 641 66 66 SER HB2 H 3.626 0.022 2 642 66 66 SER HB3 H 3.601 0.007 2 643 66 66 SER C C 173.313 0.000 1 644 66 66 SER CA C 56.715 0.070 1 645 66 66 SER CB C 64.865 0.060 1 646 66 66 SER N N 115.813 0.070 1 647 67 67 ARG H H 8.729 0.010 1 648 67 67 ARG HA H 3.921 0.022 1 649 67 67 ARG HB2 H 1.594 0.019 1 650 67 67 ARG HG2 H 1.337 0.003 2 651 67 67 ARG HG3 H 1.046 0.011 2 652 67 67 ARG HD2 H 3.003 0.019 1 653 67 67 ARG HE H 6.904 0.029 1 654 67 67 ARG C C 176.572 0.000 1 655 67 67 ARG CA C 55.992 0.031 1 656 67 67 ARG CB C 30.931 0.036 1 657 67 67 ARG CG C 26.978 0.069 1 658 67 67 ARG CD C 43.306 0.029 1 659 67 67 ARG N N 126.622 0.082 1 660 68 68 GLY H H 8.370 0.015 1 661 68 68 GLY HA2 H 3.519 0.022 2 662 68 68 GLY HA3 H 4.317 0.015 2 663 68 68 GLY C C 173.706 0.000 1 664 68 68 GLY CA C 43.904 0.032 1 665 68 68 GLY N N 115.222 0.094 1 666 69 69 ALA H H 8.392 0.023 1 667 69 69 ALA HA H 4.175 0.017 1 668 69 69 ALA HB H 1.332 0.016 1 669 69 69 ALA C C 178.311 0.000 1 670 69 69 ALA CA C 52.701 0.029 1 671 69 69 ALA CB C 19.005 0.031 1 672 69 69 ALA N N 123.485 0.113 1 673 70 70 ASN H H 8.726 0.009 1 674 70 70 ASN HA H 4.389 0.014 1 675 70 70 ASN HB2 H 2.831 0.005 1 676 70 70 ASN HD21 H 7.628 0.026 1 677 70 70 ASN HD22 H 6.939 0.026 1 678 70 70 ASN C C 174.751 0.000 1 679 70 70 ASN CA C 53.948 0.049 1 680 70 70 ASN CB C 37.447 0.020 1 681 70 70 ASN N N 116.669 0.060 1 682 70 70 ASN ND2 N 113.486 0.257 1 683 71 71 ALA H H 8.393 0.007 1 684 71 71 ALA HA H 4.001 0.019 1 685 71 71 ALA HB H 1.541 0.008 1 686 71 71 ALA C C 175.703 0.000 1 687 71 71 ALA CA C 53.163 0.046 1 688 71 71 ALA CB C 17.371 0.031 1 689 71 71 ALA N N 118.665 0.073 1 690 72 72 SER H H 7.319 0.021 1 691 72 72 SER HA H 5.043 0.006 1 692 72 72 SER HB2 H 3.821 0.021 2 693 72 72 SER HB3 H 3.791 0.000 2 694 72 72 SER C C 173.727 0.000 1 695 72 72 SER CA C 57.591 0.065 1 696 72 72 SER CB C 65.169 0.048 1 697 72 72 SER N N 112.810 0.119 1 698 73 73 TYR H H 8.948 0.010 1 699 73 73 TYR HA H 5.131 0.019 1 700 73 73 TYR HB2 H 2.883 0.012 2 701 73 73 TYR HB3 H 2.486 0.021 2 702 73 73 TYR HD1 H 6.811 0.004 1 703 73 73 TYR HD2 H 6.811 0.004 1 704 73 73 TYR HE1 H 6.823 0.003 1 705 73 73 TYR HE2 H 6.823 0.003 1 706 73 73 TYR C C 175.355 0.000 1 707 73 73 TYR CA C 57.490 0.021 1 708 73 73 TYR CB C 42.432 0.031 1 709 73 73 TYR CD1 C 132.811 0.013 1 710 73 73 TYR CD2 C 132.811 0.013 1 711 73 73 TYR CE1 C 118.556 0.012 1 712 73 73 TYR CE2 C 118.556 0.012 1 713 73 73 TYR N N 121.990 0.057 1 714 74 74 SER H H 8.874 0.014 1 715 74 74 SER HA H 5.480 0.005 1 716 74 74 SER HB2 H 3.780 0.010 2 717 74 74 SER HB3 H 3.733 0.001 2 718 74 74 SER C C 173.695 0.000 1 719 74 74 SER CA C 56.325 0.015 1 720 74 74 SER CB C 65.431 0.036 1 721 74 74 SER N N 116.549 0.036 1 722 75 75 LEU H H 8.002 0.020 1 723 75 75 LEU HA H 5.325 0.005 1 724 75 75 LEU HB2 H 1.536 0.031 2 725 75 75 LEU HB3 H 1.477 0.000 2 726 75 75 LEU HG H 1.196 0.015 1 727 75 75 LEU HD1 H 0.447 0.005 2 728 75 75 LEU HD2 H 0.526 0.000 2 729 75 75 LEU C C 175.425 0.000 1 730 75 75 LEU CA C 53.386 0.029 1 731 75 75 LEU CB C 44.969 0.064 1 732 75 75 LEU CG C 26.198 0.000 1 733 75 75 LEU CD2 C 24.927 0.082 1 734 75 75 LEU N N 120.355 0.097 1 735 76 76 GLN H H 8.574 0.009 1 736 76 76 GLN HA H 4.597 0.014 1 737 76 76 GLN HB2 H 2.131 0.023 2 738 76 76 GLN HB3 H 2.175 0.005 2 739 76 76 GLN HE21 H 6.833 0.000 1 740 76 76 GLN HE22 H 7.469 0.000 1 741 76 76 GLN C C 173.924 0.000 1 742 76 76 GLN CA C 53.715 0.099 1 743 76 76 GLN CB C 32.207 0.010 1 744 76 76 GLN N N 115.728 0.052 1 745 76 76 GLN NE2 N 111.742 0.000 1 746 77 77 ALA H H 8.830 0.019 1 747 77 77 ALA HA H 4.536 0.006 1 748 77 77 ALA HB H 1.339 0.020 1 749 77 77 ALA C C 178.076 0.000 1 750 77 77 ALA CA C 52.464 0.011 1 751 77 77 ALA CB C 18.377 0.011 1 752 77 77 ALA N N 123.859 0.069 1 753 78 78 SER H H 8.430 0.010 1 754 78 78 SER HA H 4.173 0.021 1 755 78 78 SER HB2 H 3.592 0.020 2 756 78 78 SER HB3 H 3.526 0.000 2 757 78 78 SER C C 174.368 0.000 1 758 78 78 SER CA C 58.622 0.048 1 759 78 78 SER CB C 63.781 0.059 1 760 78 78 SER N N 118.149 0.045 1 761 79 79 ALA H H 8.575 0.024 1 762 79 79 ALA HA H 4.300 0.019 1 763 79 79 ALA HB H 1.332 0.008 1 764 79 79 ALA C C 177.728 0.000 1 765 79 79 ALA CA C 52.491 0.017 1 766 79 79 ALA CB C 19.177 0.020 1 767 79 79 ALA N N 126.918 0.074 1 768 80 80 SER H H 8.300 0.016 1 769 80 80 SER HA H 4.471 0.017 1 770 80 80 SER HB2 H 3.817 0.014 2 771 80 80 SER HB3 H 3.840 0.000 2 772 80 80 SER C C 174.903 0.000 1 773 80 80 SER CA C 58.179 0.043 1 774 80 80 SER CB C 63.701 0.021 1 775 80 80 SER N N 115.305 0.070 1 776 81 81 THR H H 8.153 0.029 1 777 81 81 THR HA H 4.336 0.015 1 778 81 81 THR HB H 4.276 0.000 1 779 81 81 THR HG2 H 1.139 0.004 1 780 81 81 THR C C 174.198 0.000 1 781 81 81 THR CA C 61.640 0.043 1 782 81 81 THR CB C 69.770 0.068 1 783 81 81 THR CG2 C 21.435 0.064 1 784 81 81 THR N N 115.268 0.077 1 785 82 82 GLY H H 7.982 0.009 1 786 82 82 GLY HA2 H 3.720 0.016 1 787 82 82 GLY CA C 46.094 0.047 1 788 82 82 GLY N N 117.146 0.059 1 stop_ save_