data_17509 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the protein YP_557733.1 from Burkholderia xenovorans ; _BMRB_accession_number 17509 _BMRB_flat_file_name bmr17509.str _Entry_type original _Submission_date 2011-03-04 _Accession_date 2011-03-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The deposited structure represent the main conformation in solution. An additional conformation involving residues 1-17 was observed by NMR (peak doubling). The ratio between the two conformations is 95:5.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaudzems Kristaps . . 2 Serrano Pedro . . 3 Michael Geralt . . 4 Reto Horst . . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 809 "13C chemical shifts" 462 "15N chemical shifts" 159 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-25 original author . stop_ _Original_release_date 2011-03-25 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title Null _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaudzems Kristaps . . 2 Serrano Pedro . . 3 Michael Geralt . . 4 Reto Horst . . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YP_557733.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YP_557733.1 $YP_557733.1 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_YP_557733.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YP_557733.1 _Molecular_mass 15414.306 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 145 _Mol_residue_sequence ; IPKHPDSEAVAPDPFNPAAT QLLDDTSWVLSAWKQADGTA RAVPSADQGAPITLTLSTST GQRHASGFSGCNRYMGSYAL KDGKLSFGTLGGTRMACMTP GGQIEGAYLNALTHIDRTGV QMRAPQQMQLVLDNGDTLTF DRSTR ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 PRO 3 LYS 4 HIS 5 PRO 6 ASP 7 SER 8 GLU 9 ALA 10 VAL 11 ALA 12 PRO 13 ASP 14 PRO 15 PHE 16 ASN 17 PRO 18 ALA 19 ALA 20 THR 21 GLN 22 LEU 23 LEU 24 ASP 25 ASP 26 THR 27 SER 28 TRP 29 VAL 30 LEU 31 SER 32 ALA 33 TRP 34 LYS 35 GLN 36 ALA 37 ASP 38 GLY 39 THR 40 ALA 41 ARG 42 ALA 43 VAL 44 PRO 45 SER 46 ALA 47 ASP 48 GLN 49 GLY 50 ALA 51 PRO 52 ILE 53 THR 54 LEU 55 THR 56 LEU 57 SER 58 THR 59 SER 60 THR 61 GLY 62 GLN 63 ARG 64 HIS 65 ALA 66 SER 67 GLY 68 PHE 69 SER 70 GLY 71 CYS 72 ASN 73 ARG 74 TYR 75 MET 76 GLY 77 SER 78 TYR 79 ALA 80 LEU 81 LYS 82 ASP 83 GLY 84 LYS 85 LEU 86 SER 87 PHE 88 GLY 89 THR 90 LEU 91 GLY 92 GLY 93 THR 94 ARG 95 MET 96 ALA 97 CYS 98 MET 99 THR 100 PRO 101 GLY 102 GLY 103 GLN 104 ILE 105 GLU 106 GLY 107 ALA 108 TYR 109 LEU 110 ASN 111 ALA 112 LEU 113 THR 114 HIS 115 ILE 116 ASP 117 ARG 118 THR 119 GLY 120 VAL 121 GLN 122 MET 123 ARG 124 ALA 125 PRO 126 GLN 127 GLN 128 MET 129 GLN 130 LEU 131 VAL 132 LEU 133 ASP 134 ASN 135 GLY 136 ASP 137 THR 138 LEU 139 THR 140 PHE 141 ASP 142 ARG 143 SER 144 THR 145 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 PDB 2LA7 "Nmr Structure Of The Protein Yp_557733.1 From Burkholderia Xenovorans" 100.00 145 100.00 100.00 1.96e-101 GB ABE29681 "Conserved hypothetical protein [Burkholderia xenovorans LB400]" 100.00 179 100.00 100.00 7.34e-102 GB EIF32471 "heat shock protein [Burkholderia sp. Ch1-1]" 100.00 179 97.93 100.00 2.47e-100 REF WP_007175698 "heat-shock protein [Burkholderia sp. Ch1-1]" 100.00 179 97.93 100.00 2.47e-100 REF WP_011487414 "heat-shock protein [Burkholderia xenovorans]" 100.00 179 100.00 100.00 7.34e-102 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $YP_557733.1 'Burkholderia xenovorans' 36873 Bacteria . Burkholderia xenovorans lb400 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 $YP_557733.1 'recombinant technology' . Escherichia coli 'BL21 DE3' pSpeedET 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 $YP_557733.1 1 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 4.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Unio Herrmann Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' processing 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_5D_APSY-HACACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACACONH' _Sample_label $sample_1 save_ save_4D_APSY-HACANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_1 save_ save_5D_APSY-CBCACONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCACONH' _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' 0.225 . M pH 6.0 . pH pressure 1 . atm temperature 298 . 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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '5D APSY-HACACONH' '4D APSY-HACANH' '5D APSY-CBCACONH' 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 YP_557733.1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ILE HA H 4.483 0.020 1 2 1 1 ILE HB H 1.820 0.020 1 3 1 1 ILE HG12 H 1.476 0.020 2 4 1 1 ILE HG13 H 1.157 0.020 2 5 1 1 ILE HG2 H 0.949 0.020 1 6 1 1 ILE HD1 H 0.845 0.020 1 7 1 1 ILE H H 8.454 0.020 1 8 1 1 ILE CA C 58.981 0.400 1 9 1 1 ILE CB C 38.727 0.400 1 10 1 1 ILE CG1 C 26.944 0.400 1 11 1 1 ILE CG2 C 17.113 0.400 1 12 1 1 ILE CD1 C 12.913 0.400 1 13 1 1 ILE N N 121.371 0.400 1 14 2 2 PRO HA H 4.364 0.020 1 15 2 2 PRO HB2 H 2.258 0.020 2 16 2 2 PRO HB3 H 1.787 0.020 2 17 2 2 PRO HG2 H 2.015 0.020 2 18 2 2 PRO HG3 H 1.972 0.020 2 19 2 2 PRO HD2 H 3.889 0.020 2 20 2 2 PRO HD3 H 3.667 0.020 2 21 2 2 PRO CA C 63.032 0.400 1 22 2 2 PRO CB C 32.172 0.400 1 23 2 2 PRO CG C 27.590 0.400 1 24 2 2 PRO CD C 51.099 0.400 1 25 3 3 LYS H H 8.360 0.020 1 26 3 3 LYS HA H 4.185 0.020 1 27 3 3 LYS HB2 H 1.689 0.020 2 28 3 3 LYS HB3 H 1.689 0.020 2 29 3 3 LYS HG2 H 1.388 0.020 2 30 3 3 LYS HG3 H 1.343 0.020 2 31 3 3 LYS HD2 H 1.640 0.020 2 32 3 3 LYS HD3 H 1.640 0.020 2 33 3 3 LYS HE2 H 2.957 0.020 2 34 3 3 LYS HE3 H 2.957 0.020 2 35 3 3 LYS CA C 56.226 0.400 1 36 3 3 LYS CB C 33.210 0.400 1 37 3 3 LYS CG C 24.722 0.400 1 38 3 3 LYS CD C 29.106 0.400 1 39 3 3 LYS CE C 42.116 0.400 1 40 3 3 LYS N N 121.626 0.400 1 41 4 4 HIS H H 8.458 0.020 1 42 4 4 HIS HA H 4.916 0.020 1 43 4 4 HIS HB2 H 3.162 0.020 2 44 4 4 HIS HB3 H 3.083 0.020 2 45 4 4 HIS HD2 H 7.214 0.020 1 46 4 4 HIS HE1 H 8.321 0.020 1 47 4 4 HIS CA C 53.554 0.400 1 48 4 4 HIS CB C 29.333 0.400 1 49 4 4 HIS CD2 C 120.308 0.400 1 50 4 4 HIS CE1 C 137.126 0.400 1 51 4 4 HIS N N 120.983 0.400 1 52 5 5 PRO HA H 4.405 0.020 1 53 5 5 PRO HB2 H 2.275 0.020 2 54 5 5 PRO HB3 H 1.924 0.020 2 55 5 5 PRO HG2 H 1.963 0.020 2 56 5 5 PRO HG3 H 1.963 0.020 2 57 5 5 PRO HD2 H 3.705 0.020 2 58 5 5 PRO HD3 H 3.484 0.020 2 59 5 5 PRO CA C 63.373 0.400 1 60 5 5 PRO CB C 32.196 0.400 1 61 5 5 PRO CG C 27.375 0.400 1 62 5 5 PRO CD C 50.663 0.400 1 63 6 6 ASP H H 8.655 0.020 1 64 6 6 ASP HA H 4.583 0.020 1 65 6 6 ASP HB2 H 2.728 0.020 2 66 6 6 ASP HB3 H 2.628 0.020 2 67 6 6 ASP CA C 54.802 0.400 1 68 6 6 ASP CB C 41.047 0.400 1 69 6 6 ASP N N 120.983 0.400 1 70 7 7 SER H H 8.188 0.020 1 71 7 7 SER HA H 4.378 0.020 1 72 7 7 SER HB2 H 3.898 0.020 2 73 7 7 SER HB3 H 3.831 0.020 2 74 7 7 SER CA C 58.706 0.400 1 75 7 7 SER CB C 63.770 0.400 1 76 7 7 SER N N 115.198 0.400 1 77 8 8 GLU H H 8.297 0.020 1 78 8 8 GLU HA H 4.268 0.020 1 79 8 8 GLU HB2 H 1.900 0.020 2 80 8 8 GLU HB3 H 2.056 0.020 2 81 8 8 GLU HG2 H 2.256 0.020 2 82 8 8 GLU HG3 H 2.219 0.020 2 83 8 8 GLU CA C 56.445 0.400 1 84 8 8 GLU CB C 30.322 0.400 1 85 8 8 GLU CG C 36.296 0.400 1 86 8 8 GLU N N 122.292 0.400 1 87 9 9 ALA H H 8.165 0.020 1 88 9 9 ALA HA H 4.290 0.020 1 89 9 9 ALA HB H 1.345 0.020 1 90 9 9 ALA CA C 52.460 0.400 1 91 9 9 ALA CB C 19.138 0.400 1 92 9 9 ALA N N 124.958 0.400 1 93 10 10 VAL H H 8.024 0.020 1 94 10 10 VAL HA H 4.057 0.020 1 95 10 10 VAL HB H 2.008 0.020 1 96 10 10 VAL HG1 H 0.897 0.020 2 97 10 10 VAL HG2 H 0.895 0.020 2 98 10 10 VAL CA C 61.852 0.400 1 99 10 10 VAL CB C 32.886 0.400 1 100 10 10 VAL CG1 C 20.342 0.400 2 101 10 10 VAL CG2 C 20.788 0.400 2 102 10 10 VAL N N 119.599 0.400 1 103 11 11 ALA H H 8.376 0.020 1 104 11 11 ALA HA H 4.574 0.020 1 105 11 11 ALA HB H 1.333 0.020 1 106 11 11 ALA CA C 50.276 0.400 1 107 11 11 ALA CB C 18.350 0.400 1 108 11 11 ALA N N 129.545 0.400 1 109 12 12 PRO HA H 4.374 0.020 1 110 12 12 PRO HB2 H 2.237 0.020 2 111 12 12 PRO HB3 H 1.838 0.020 2 112 12 12 PRO HG2 H 1.974 0.020 2 113 12 12 PRO HG3 H 1.974 0.020 2 114 12 12 PRO HD2 H 3.775 0.020 2 115 12 12 PRO HD3 H 3.617 0.020 2 116 12 12 PRO CA C 62.798 0.400 1 117 12 12 PRO CB C 32.072 0.400 1 118 12 12 PRO CG C 27.400 0.400 1 119 12 12 PRO CD C 50.489 0.400 1 120 13 13 ASP H H 8.388 0.020 1 121 13 13 ASP HA H 4.806 0.020 1 122 13 13 ASP HB2 H 2.728 0.020 2 123 13 13 ASP HB3 H 2.539 0.020 2 124 13 13 ASP CA C 52.102 0.400 1 125 13 13 ASP CB C 41.634 0.400 1 126 13 13 ASP N N 122.674 0.400 1 127 14 14 PRO HA H 4.320 0.020 1 128 14 14 PRO HB2 H 2.086 0.020 2 129 14 14 PRO HB3 H 1.586 0.020 2 130 14 14 PRO HG2 H 1.798 0.020 2 131 14 14 PRO HG3 H 1.913 0.020 2 132 14 14 PRO HD2 H 3.834 0.020 2 133 14 14 PRO HD3 H 3.834 0.020 2 134 14 14 PRO CA C 63.486 0.400 1 135 14 14 PRO CB C 32.293 0.400 1 136 14 14 PRO CG C 27.067 0.400 1 137 14 14 PRO CD C 50.816 0.400 1 138 15 15 PHE H H 8.331 0.020 1 139 15 15 PHE HA H 4.142 0.020 1 140 15 15 PHE HB2 H 2.949 0.020 2 141 15 15 PHE HB3 H 2.578 0.020 2 142 15 15 PHE HD1 H 7.067 0.020 3 143 15 15 PHE HD2 H 7.067 0.020 3 144 15 15 PHE HE1 H 7.073 0.020 3 145 15 15 PHE HE2 H 7.073 0.020 3 146 15 15 PHE HZ H 7.160 0.020 1 147 15 15 PHE CA C 57.964 0.400 1 148 15 15 PHE CB C 38.314 0.400 1 149 15 15 PHE CD1 C 131.892 0.400 3 150 15 15 PHE CD2 C 131.892 0.400 3 151 15 15 PHE CE1 C 131.512 0.400 3 152 15 15 PHE CE2 C 131.512 0.400 3 153 15 15 PHE CZ C 129.555 0.400 1 154 15 15 PHE N N 117.488 0.400 1 155 16 16 ASN H H 7.906 0.020 1 156 16 16 ASN HA H 5.006 0.020 1 157 16 16 ASN HB2 H 3.023 0.020 2 158 16 16 ASN HB3 H 2.850 0.020 2 159 16 16 ASN HD21 H 7.822 0.020 2 160 16 16 ASN HD22 H 7.139 0.020 2 161 16 16 ASN CA C 51.251 0.400 1 162 16 16 ASN CB C 39.973 0.400 1 163 16 16 ASN N N 123.753 0.400 1 164 16 16 ASN ND2 N 112.922 0.400 1 165 17 17 PRO HA H 4.817 0.020 1 166 17 17 PRO HB2 H 2.454 0.020 2 167 17 17 PRO HB3 H 2.050 0.020 2 168 17 17 PRO HG2 H 2.096 0.020 2 169 17 17 PRO HG3 H 2.152 0.020 2 170 17 17 PRO HD2 H 4.055 0.020 2 171 17 17 PRO HD3 H 3.909 0.020 2 172 17 17 PRO CA C 64.163 0.400 1 173 17 17 PRO CB C 32.283 0.400 1 174 17 17 PRO CG C 27.537 0.400 1 175 17 17 PRO CD C 51.299 0.400 1 176 18 18 ALA H H 7.984 0.020 1 177 18 18 ALA HA H 4.156 0.020 1 178 18 18 ALA HB H 1.326 0.020 1 179 18 18 ALA CA C 53.868 0.400 1 180 18 18 ALA CB C 18.607 0.400 1 181 18 18 ALA N N 121.605 0.400 1 182 19 19 ALA H H 7.445 0.020 1 183 19 19 ALA HA H 4.275 0.020 1 184 19 19 ALA HB H 1.536 0.020 1 185 19 19 ALA CA C 52.971 0.400 1 186 19 19 ALA CB C 19.601 0.400 1 187 19 19 ALA N N 120.115 0.400 1 188 20 20 THR H H 7.917 0.020 1 189 20 20 THR HA H 3.634 0.020 1 190 20 20 THR HB H 4.105 0.020 1 191 20 20 THR HG2 H 1.074 0.020 1 192 20 20 THR CA C 65.559 0.400 1 193 20 20 THR CB C 68.613 0.400 1 194 20 20 THR CG2 C 22.619 0.400 1 195 20 20 THR N N 115.390 0.400 1 196 21 21 GLN H H 7.876 0.020 1 197 21 21 GLN HA H 4.067 0.020 1 198 21 21 GLN HB2 H 2.176 0.020 2 199 21 21 GLN HB3 H 2.027 0.020 2 200 21 21 GLN HG2 H 2.274 0.020 2 201 21 21 GLN HG3 H 2.395 0.020 2 202 21 21 GLN HE21 H 7.545 0.020 2 203 21 21 GLN HE22 H 6.799 0.020 2 204 21 21 GLN CA C 57.597 0.400 1 205 21 21 GLN CB C 28.749 0.400 1 206 21 21 GLN CG C 34.174 0.400 1 207 21 21 GLN N N 115.623 0.400 1 208 21 21 GLN NE2 N 111.239 0.400 1 209 22 22 LEU H H 7.599 0.020 1 210 22 22 LEU HA H 4.436 0.020 1 211 22 22 LEU HB2 H 1.850 0.020 2 212 22 22 LEU HB3 H 1.743 0.020 2 213 22 22 LEU HG H 1.588 0.020 1 214 22 22 LEU HD1 H 0.956 0.020 2 215 22 22 LEU HD2 H 0.856 0.020 2 216 22 22 LEU CA C 55.033 0.400 1 217 22 22 LEU CB C 41.574 0.400 1 218 22 22 LEU CG C 27.233 0.400 1 219 22 22 LEU CD1 C 25.546 0.400 2 220 22 22 LEU CD2 C 22.572 0.400 2 221 22 22 LEU N N 118.587 0.400 1 222 23 23 LEU H H 7.097 0.020 1 223 23 23 LEU HA H 4.354 0.020 1 224 23 23 LEU HB2 H 1.726 0.020 2 225 23 23 LEU HB3 H 1.413 0.020 2 226 23 23 LEU HG H 1.602 0.020 1 227 23 23 LEU HD1 H 0.797 0.020 2 228 23 23 LEU HD2 H 0.582 0.020 2 229 23 23 LEU CA C 55.335 0.400 1 230 23 23 LEU CB C 43.586 0.400 1 231 23 23 LEU CG C 27.209 0.400 1 232 23 23 LEU CD1 C 24.532 0.400 2 233 23 23 LEU CD2 C 26.282 0.400 2 234 23 23 LEU N N 114.991 0.400 1 235 24 24 ASP H H 7.923 0.020 1 236 24 24 ASP HA H 4.302 0.020 1 237 24 24 ASP HB2 H 2.573 0.020 2 238 24 24 ASP HB3 H 2.573 0.020 2 239 24 24 ASP CA C 56.774 0.400 1 240 24 24 ASP CB C 41.000 0.400 1 241 24 24 ASP N N 119.712 0.400 1 242 25 25 ASP H H 7.214 0.020 1 243 25 25 ASP HA H 5.017 0.020 1 244 25 25 ASP HB2 H 2.902 0.020 2 245 25 25 ASP HB3 H 2.637 0.020 2 246 25 25 ASP CA C 56.529 0.400 1 247 25 25 ASP CB C 38.632 0.400 1 248 25 25 ASP N N 115.645 0.400 1 249 26 26 THR H H 8.144 0.020 1 250 26 26 THR HA H 4.458 0.020 1 251 26 26 THR HB H 3.637 0.020 1 252 26 26 THR HG2 H 1.197 0.020 1 253 26 26 THR CA C 60.714 0.400 1 254 26 26 THR CB C 72.996 0.400 1 255 26 26 THR CG2 C 21.843 0.400 1 256 26 26 THR N N 107.808 0.400 1 257 27 27 SER H H 7.259 0.020 1 258 27 27 SER HA H 5.352 0.020 1 259 27 27 SER HB2 H 3.725 0.020 2 260 27 27 SER HB3 H 3.633 0.020 2 261 27 27 SER CA C 57.939 0.400 1 262 27 27 SER CB C 65.414 0.400 1 263 27 27 SER N N 113.697 0.400 1 264 28 28 TRP H H 9.087 0.020 1 265 28 28 TRP HA H 5.379 0.020 1 266 28 28 TRP HB2 H 2.900 0.020 2 267 28 28 TRP HB3 H 3.533 0.020 2 268 28 28 TRP HD1 H 6.697 0.020 1 269 28 28 TRP HE1 H 10.959 0.020 1 270 28 28 TRP HE3 H 7.206 0.020 1 271 28 28 TRP HZ2 H 7.166 0.020 1 272 28 28 TRP HZ3 H 6.726 0.020 1 273 28 28 TRP HH2 H 6.819 0.020 1 274 28 28 TRP CA C 57.555 0.400 1 275 28 28 TRP CB C 35.091 0.400 1 276 28 28 TRP CD1 C 127.366 0.400 1 277 28 28 TRP CE3 C 119.862 0.400 1 278 28 28 TRP CZ2 C 114.165 0.400 1 279 28 28 TRP CZ3 C 121.512 0.400 1 280 28 28 TRP CH2 C 123.046 0.400 1 281 28 28 TRP N N 123.162 0.400 1 282 28 28 TRP NE1 N 129.695 0.400 1 283 29 29 VAL H H 9.835 0.020 1 284 29 29 VAL HA H 5.105 0.020 1 285 29 29 VAL HB H 2.077 0.020 1 286 29 29 VAL HG1 H 1.308 0.020 2 287 29 29 VAL HG2 H 1.021 0.020 2 288 29 29 VAL CA C 60.418 0.400 1 289 29 29 VAL CB C 35.559 0.400 1 290 29 29 VAL CG1 C 22.428 0.400 2 291 29 29 VAL CG2 C 21.474 0.400 2 292 29 29 VAL N N 122.822 0.400 1 293 30 30 LEU H H 8.999 0.020 1 294 30 30 LEU HA H 3.690 0.020 1 295 30 30 LEU HB2 H 1.814 0.020 2 296 30 30 LEU HB3 H 0.774 0.020 2 297 30 30 LEU HG H 1.169 0.020 1 298 30 30 LEU HD1 H 0.122 0.020 2 299 30 30 LEU HD2 H 0.827 0.020 2 300 30 30 LEU CA C 56.586 0.400 1 301 30 30 LEU CB C 40.539 0.400 1 302 30 30 LEU CG C 27.069 0.400 1 303 30 30 LEU CD1 C 22.377 0.400 2 304 30 30 LEU CD2 C 26.837 0.400 2 305 30 30 LEU N N 129.515 0.400 1 306 31 31 SER H H 9.476 0.020 1 307 31 31 SER HA H 4.720 0.020 1 308 31 31 SER HB2 H 3.886 0.020 2 309 31 31 SER HB3 H 3.671 0.020 2 310 31 31 SER CA C 58.030 0.400 1 311 31 31 SER CB C 65.870 0.400 1 312 31 31 SER N N 124.371 0.400 1 313 32 32 ALA H H 8.085 0.020 1 314 32 32 ALA HA H 4.595 0.020 1 315 32 32 ALA HB H 1.421 0.020 1 316 32 32 ALA CA C 52.650 0.400 1 317 32 32 ALA CB C 22.634 0.400 1 318 32 32 ALA N N 122.773 0.400 1 319 33 33 TRP H H 9.243 0.020 1 320 33 33 TRP HA H 5.280 0.020 1 321 33 33 TRP HB2 H 3.275 0.020 2 322 33 33 TRP HB3 H 2.826 0.020 2 323 33 33 TRP HD1 H 6.683 0.020 1 324 33 33 TRP HE1 H 11.187 0.020 1 325 33 33 TRP HE3 H 7.227 0.020 1 326 33 33 TRP HZ2 H 7.340 0.020 1 327 33 33 TRP HZ3 H 6.820 0.020 1 328 33 33 TRP HH2 H 6.826 0.020 1 329 33 33 TRP CA C 55.357 0.400 1 330 33 33 TRP CB C 31.426 0.400 1 331 33 33 TRP CD1 C 122.477 0.400 1 332 33 33 TRP CE3 C 120.083 0.400 1 333 33 33 TRP CZ2 C 113.963 0.400 1 334 33 33 TRP CZ3 C 120.159 0.400 1 335 33 33 TRP CH2 C 124.003 0.400 1 336 33 33 TRP N N 124.280 0.400 1 337 33 33 TRP NE1 N 130.427 0.400 1 338 34 34 LYS H H 9.329 0.020 1 339 34 34 LYS HA H 5.015 0.020 1 340 34 34 LYS HB2 H 1.844 0.020 2 341 34 34 LYS HB3 H 1.742 0.020 2 342 34 34 LYS HG2 H 1.471 0.020 2 343 34 34 LYS HG3 H 1.371 0.020 2 344 34 34 LYS HD2 H 1.656 0.020 2 345 34 34 LYS HD3 H 1.656 0.020 2 346 34 34 LYS HE2 H 2.954 0.020 2 347 34 34 LYS HE3 H 2.954 0.020 2 348 34 34 LYS CA C 54.581 0.400 1 349 34 34 LYS CB C 35.181 0.400 1 350 34 34 LYS CG C 24.577 0.400 1 351 34 34 LYS CD C 29.316 0.400 1 352 34 34 LYS CE C 41.987 0.400 1 353 34 34 LYS N N 126.962 0.400 1 354 35 35 GLN H H 9.092 0.020 1 355 35 35 GLN HA H 4.710 0.020 1 356 35 35 GLN HB2 H 2.266 0.020 2 357 35 35 GLN HB3 H 2.266 0.020 2 358 35 35 GLN HG2 H 2.220 0.020 2 359 35 35 GLN HG3 H 2.220 0.020 2 360 35 35 GLN HE21 H 7.246 0.020 2 361 35 35 GLN HE22 H 6.716 0.020 2 362 35 35 GLN CA C 55.519 0.400 1 363 35 35 GLN CB C 30.406 0.400 1 364 35 35 GLN CG C 36.059 0.400 1 365 35 35 GLN N N 123.210 0.400 1 366 35 35 GLN NE2 N 111.573 0.400 1 367 36 36 ALA H H 8.761 0.020 1 368 36 36 ALA HA H 3.967 0.020 1 369 36 36 ALA HB H 1.506 0.020 1 370 36 36 ALA CA C 55.344 0.400 1 371 36 36 ALA CB C 18.479 0.400 1 372 36 36 ALA N N 125.273 0.400 1 373 37 37 ASP H H 7.826 0.020 1 374 37 37 ASP HA H 4.422 0.020 1 375 37 37 ASP HB2 H 3.054 0.020 2 376 37 37 ASP HB3 H 2.580 0.020 2 377 37 37 ASP CA C 53.570 0.400 1 378 37 37 ASP CB C 39.666 0.400 1 379 37 37 ASP N N 113.998 0.400 1 380 38 38 GLY H H 8.343 0.020 1 381 38 38 GLY HA2 H 3.541 0.020 2 382 38 38 GLY HA3 H 4.413 0.020 2 383 38 38 GLY CA C 45.028 0.400 1 384 38 38 GLY N N 108.553 0.400 1 385 39 39 THR H H 8.067 0.020 1 386 39 39 THR HA H 4.123 0.020 1 387 39 39 THR HB H 4.078 0.020 1 388 39 39 THR HG2 H 1.109 0.020 1 389 39 39 THR CA C 63.197 0.400 1 390 39 39 THR CB C 69.781 0.400 1 391 39 39 THR CG2 C 21.524 0.400 1 392 39 39 THR N N 116.670 0.400 1 393 40 40 ALA H H 8.719 0.020 1 394 40 40 ALA HA H 4.817 0.020 1 395 40 40 ALA HB H 1.409 0.020 1 396 40 40 ALA CA C 51.986 0.400 1 397 40 40 ALA CB C 20.111 0.400 1 398 40 40 ALA N N 127.123 0.400 1 399 41 41 ARG H H 8.698 0.020 1 400 41 41 ARG HA H 4.257 0.020 1 401 41 41 ARG HB2 H 1.113 0.020 2 402 41 41 ARG HB3 H 1.019 0.020 2 403 41 41 ARG HG2 H 0.957 0.020 2 404 41 41 ARG HG3 H 0.868 0.020 2 405 41 41 ARG HD2 H 1.471 0.020 2 406 41 41 ARG HD3 H 1.656 0.020 2 407 41 41 ARG HE H 6.475 0.020 1 408 41 41 ARG HH11 H 6.323 0.020 2 409 41 41 ARG HH12 H 6.323 0.020 2 410 41 41 ARG CA C 54.734 0.400 1 411 41 41 ARG CB C 31.042 0.400 1 412 41 41 ARG CG C 27.030 0.400 1 413 41 41 ARG CD C 42.099 0.400 1 414 41 41 ARG N N 122.817 0.400 1 415 41 41 ARG NE N 83.582 0.400 1 416 41 41 ARG NH1 N 71.003 0.400 2 417 42 42 ALA H H 8.312 0.020 1 418 42 42 ALA HA H 4.274 0.020 1 419 42 42 ALA HB H 1.238 0.020 1 420 42 42 ALA CA C 52.721 0.400 1 421 42 42 ALA CB C 18.341 0.400 1 422 42 42 ALA N N 127.247 0.400 1 423 43 43 VAL H H 8.126 0.020 1 424 43 43 VAL HA H 4.652 0.020 1 425 43 43 VAL HB H 2.104 0.020 1 426 43 43 VAL HG1 H 0.686 0.020 2 427 43 43 VAL HG2 H 0.943 0.020 2 428 43 43 VAL CA C 57.786 0.400 1 429 43 43 VAL CB C 32.332 0.400 1 430 43 43 VAL CG1 C 19.227 0.400 2 431 43 43 VAL CG2 C 22.480 0.400 2 432 43 43 VAL N N 116.720 0.400 1 433 44 44 PRO HA H 4.373 0.020 1 434 44 44 PRO HB2 H 2.235 0.020 2 435 44 44 PRO HB3 H 1.972 0.020 2 436 44 44 PRO HG2 H 2.101 0.020 2 437 44 44 PRO HG3 H 1.856 0.020 2 438 44 44 PRO HD2 H 3.704 0.020 2 439 44 44 PRO HD3 H 3.617 0.020 2 440 44 44 PRO CA C 62.847 0.400 1 441 44 44 PRO CB C 32.166 0.400 1 442 44 44 PRO CG C 28.219 0.400 1 443 44 44 PRO CD C 50.356 0.400 1 444 45 45 SER H H 8.417 0.020 1 445 45 45 SER HA H 4.508 0.020 1 446 45 45 SER HB2 H 4.098 0.020 2 447 45 45 SER HB3 H 3.890 0.020 2 448 45 45 SER CA C 57.502 0.400 1 449 45 45 SER CB C 64.683 0.400 1 450 45 45 SER N N 118.021 0.400 1 451 46 46 ALA H H 8.954 0.020 1 452 46 46 ALA HA H 4.094 0.020 1 453 46 46 ALA HB H 1.466 0.020 1 454 46 46 ALA CA C 54.566 0.400 1 455 46 46 ALA CB C 18.198 0.400 1 456 46 46 ALA N N 126.332 0.400 1 457 47 47 ASP H H 8.351 0.020 1 458 47 47 ASP HA H 4.437 0.020 1 459 47 47 ASP HB2 H 2.664 0.020 2 460 47 47 ASP HB3 H 2.664 0.020 2 461 47 47 ASP CA C 55.549 0.400 1 462 47 47 ASP CB C 40.349 0.400 1 463 47 47 ASP N N 116.021 0.400 1 464 48 48 GLN H H 7.528 0.020 1 465 48 48 GLN HA H 4.409 0.020 1 466 48 48 GLN HB2 H 2.310 0.020 2 467 48 48 GLN HB3 H 2.020 0.020 2 468 48 48 GLN HG2 H 2.345 0.020 2 469 48 48 GLN HG3 H 2.345 0.020 2 470 48 48 GLN HE21 H 6.822 0.020 2 471 48 48 GLN HE22 H 7.561 0.020 2 472 48 48 GLN CA C 55.794 0.400 1 473 48 48 GLN CB C 29.494 0.400 1 474 48 48 GLN CG C 34.412 0.400 1 475 48 48 GLN N N 116.756 0.400 1 476 48 48 GLN NE2 N 112.794 0.400 1 477 49 49 GLY H H 7.636 0.020 1 478 49 49 GLY HA2 H 3.749 0.020 2 479 49 49 GLY HA3 H 4.131 0.020 2 480 49 49 GLY CA C 45.784 0.400 1 481 49 49 GLY N N 107.346 0.400 1 482 50 50 ALA H H 8.440 0.020 1 483 50 50 ALA HA H 4.595 0.020 1 484 50 50 ALA HB H 1.109 0.020 1 485 50 50 ALA CA C 50.118 0.400 1 486 50 50 ALA CB C 19.158 0.400 1 487 50 50 ALA N N 124.987 0.400 1 488 51 51 PRO HA H 4.391 0.020 1 489 51 51 PRO HB2 H 2.081 0.020 2 490 51 51 PRO HB3 H 1.924 0.020 2 491 51 51 PRO HG2 H 1.906 0.020 2 492 51 51 PRO HG3 H 1.768 0.020 2 493 51 51 PRO HD2 H 3.474 0.020 2 494 51 51 PRO HD3 H 3.573 0.020 2 495 51 51 PRO CA C 62.373 0.400 1 496 51 51 PRO CB C 32.321 0.400 1 497 51 51 PRO CG C 26.948 0.400 1 498 51 51 PRO CD C 50.185 0.400 1 499 52 52 ILE H H 8.877 0.020 1 500 52 52 ILE HA H 4.375 0.020 1 501 52 52 ILE HB H 1.563 0.020 1 502 52 52 ILE HG12 H 1.441 0.020 2 503 52 52 ILE HG13 H 0.471 0.020 2 504 52 52 ILE HG2 H 0.178 0.020 1 505 52 52 ILE HD1 H 0.467 0.020 1 506 52 52 ILE CA C 62.338 0.400 1 507 52 52 ILE CB C 37.098 0.400 1 508 52 52 ILE CG1 C 29.174 0.400 1 509 52 52 ILE CG2 C 15.616 0.400 1 510 52 52 ILE CD1 C 13.589 0.400 1 511 52 52 ILE N N 120.617 0.400 1 512 53 53 THR H H 8.975 0.020 1 513 53 53 THR HA H 5.547 0.020 1 514 53 53 THR HB H 4.530 0.020 1 515 53 53 THR HG2 H 1.308 0.020 1 516 53 53 THR CA C 59.047 0.400 1 517 53 53 THR CB C 73.425 0.400 1 518 53 53 THR CG2 C 22.384 0.400 1 519 53 53 THR N N 115.731 0.400 1 520 54 54 LEU H H 8.724 0.020 1 521 54 54 LEU HA H 4.895 0.020 1 522 54 54 LEU HB2 H 1.592 0.020 2 523 54 54 LEU HB3 H 1.538 0.020 2 524 54 54 LEU HG H 1.304 0.020 1 525 54 54 LEU HD1 H 1.070 0.020 2 526 54 54 LEU HD2 H 0.326 0.020 2 527 54 54 LEU CA C 55.755 0.400 1 528 54 54 LEU CB C 45.902 0.400 1 529 54 54 LEU CG C 28.471 0.400 1 530 54 54 LEU CD1 C 22.672 0.400 2 531 54 54 LEU CD2 C 25.706 0.400 2 532 54 54 LEU N N 123.897 0.400 1 533 55 55 THR H H 9.941 0.020 1 534 55 55 THR HA H 4.961 0.020 1 535 55 55 THR HB H 4.055 0.020 1 536 55 55 THR HG2 H 1.242 0.020 1 537 55 55 THR CA C 62.810 0.400 1 538 55 55 THR CB C 70.851 0.400 1 539 55 55 THR CG2 C 22.258 0.400 1 540 55 55 THR N N 126.289 0.400 1 541 56 56 LEU H H 8.812 0.020 1 542 56 56 LEU HA H 4.604 0.020 1 543 56 56 LEU HB2 H 2.150 0.020 2 544 56 56 LEU HB3 H 0.887 0.020 2 545 56 56 LEU HG H 1.297 0.020 1 546 56 56 LEU HD1 H 0.494 0.020 2 547 56 56 LEU HD2 H 0.094 0.020 2 548 56 56 LEU CA C 53.525 0.400 1 549 56 56 LEU CB C 40.845 0.400 1 550 56 56 LEU CG C 26.920 0.400 1 551 56 56 LEU CD1 C 26.541 0.400 2 552 56 56 LEU CD2 C 23.566 0.400 2 553 56 56 LEU N N 127.867 0.400 1 554 57 57 SER H H 9.053 0.020 1 555 57 57 SER HA H 5.349 0.020 1 556 57 57 SER HB2 H 3.889 0.020 2 557 57 57 SER HB3 H 3.847 0.020 2 558 57 57 SER CA C 56.275 0.400 1 559 57 57 SER CB C 66.582 0.400 1 560 57 57 SER N N 117.486 0.400 1 561 58 58 THR H H 9.996 0.020 1 562 58 58 THR HA H 5.073 0.020 1 563 58 58 THR HB H 4.359 0.020 1 564 58 58 THR HG2 H 1.062 0.020 1 565 58 58 THR CA C 61.658 0.400 1 566 58 58 THR CB C 69.475 0.400 1 567 58 58 THR CG2 C 22.019 0.400 1 568 58 58 THR N N 119.416 0.400 1 569 59 59 SER H H 8.649 0.020 1 570 59 59 SER HA H 4.198 0.020 1 571 59 59 SER HB2 H 3.946 0.020 2 572 59 59 SER HB3 H 3.946 0.020 2 573 59 59 SER CA C 61.881 0.400 1 574 59 59 SER CB C 63.164 0.400 1 575 59 59 SER N N 121.026 0.400 1 576 60 60 THR H H 8.610 0.020 1 577 60 60 THR HA H 4.381 0.020 1 578 60 60 THR HB H 4.436 0.020 1 579 60 60 THR HG2 H 1.158 0.020 1 580 60 60 THR CA C 62.651 0.400 1 581 60 60 THR CB C 70.061 0.400 1 582 60 60 THR CG2 C 21.476 0.400 1 583 60 60 THR N N 111.340 0.400 1 584 61 61 GLY H H 8.441 0.020 1 585 61 61 GLY HA2 H 3.670 0.020 2 586 61 61 GLY HA3 H 4.416 0.020 2 587 61 61 GLY CA C 44.918 0.400 1 588 61 61 GLY N N 110.536 0.400 1 589 62 62 GLN H H 7.341 0.020 1 590 62 62 GLN HA H 4.473 0.020 1 591 62 62 GLN HB2 H 1.996 0.020 2 592 62 62 GLN HB3 H 1.583 0.020 2 593 62 62 GLN HG2 H 2.196 0.020 2 594 62 62 GLN HG3 H 2.124 0.020 2 595 62 62 GLN HE21 H 7.506 0.020 2 596 62 62 GLN HE22 H 6.798 0.020 2 597 62 62 GLN CA C 53.385 0.400 1 598 62 62 GLN CB C 32.009 0.400 1 599 62 62 GLN CG C 33.449 0.400 1 600 62 62 GLN N N 116.888 0.400 1 601 62 62 GLN NE2 N 112.462 0.400 1 602 63 63 ARG H H 8.176 0.020 1 603 63 63 ARG HA H 4.015 0.020 1 604 63 63 ARG HB2 H 0.954 0.020 2 605 63 63 ARG HB3 H 1.501 0.020 2 606 63 63 ARG HG2 H 1.159 0.020 2 607 63 63 ARG HG3 H -0.282 0.020 2 608 63 63 ARG HD2 H 2.991 0.020 2 609 63 63 ARG HD3 H 2.177 0.020 2 610 63 63 ARG HE H 8.717 0.020 1 611 63 63 ARG HH11 H 6.790 0.020 2 612 63 63 ARG HH12 H 6.790 0.020 2 613 63 63 ARG CA C 58.095 0.400 1 614 63 63 ARG CB C 30.317 0.400 1 615 63 63 ARG CG C 29.616 0.400 1 616 63 63 ARG CD C 43.495 0.400 1 617 63 63 ARG N N 120.745 0.400 1 618 63 63 ARG NE N 87.602 0.400 1 619 64 64 HIS H H 9.395 0.020 1 620 64 64 HIS HA H 5.229 0.020 1 621 64 64 HIS HB2 H 3.319 0.020 2 622 64 64 HIS HB3 H 2.956 0.020 2 623 64 64 HIS HD2 H 7.057 0.020 1 624 64 64 HIS HE1 H 8.111 0.020 1 625 64 64 HIS CA C 55.615 0.400 1 626 64 64 HIS CB C 33.275 0.400 1 627 64 64 HIS CD2 C 120.270 0.400 1 628 64 64 HIS CE1 C 137.478 0.400 1 629 64 64 HIS N N 128.099 0.400 1 630 65 65 ALA H H 9.925 0.020 1 631 65 65 ALA HA H 5.894 0.020 1 632 65 65 ALA HB H 1.493 0.020 1 633 65 65 ALA CA C 49.225 0.400 1 634 65 65 ALA CB C 22.537 0.400 1 635 65 65 ALA N N 131.198 0.400 1 636 66 66 SER H H 8.929 0.020 1 637 66 66 SER HA H 4.879 0.020 1 638 66 66 SER HB2 H 3.997 0.020 2 639 66 66 SER HB3 H 3.922 0.020 2 640 66 66 SER CA C 56.932 0.400 1 641 66 66 SER CB C 66.381 0.400 1 642 66 66 SER N N 111.598 0.400 1 643 67 67 GLY H H 7.120 0.020 1 644 67 67 GLY HA2 H 3.736 0.020 2 645 67 67 GLY HA3 H 4.054 0.020 2 646 67 67 GLY CA C 45.588 0.400 1 647 67 67 GLY N N 102.836 0.400 1 648 68 68 PHE H H 8.056 0.020 1 649 68 68 PHE HA H 5.303 0.020 1 650 68 68 PHE HB2 H 3.285 0.020 2 651 68 68 PHE HB3 H 3.036 0.020 2 652 68 68 PHE HD1 H 7.259 0.020 3 653 68 68 PHE HD2 H 7.259 0.020 3 654 68 68 PHE HE1 H 7.102 0.020 3 655 68 68 PHE HE2 H 7.102 0.020 3 656 68 68 PHE HZ H 6.981 0.020 1 657 68 68 PHE CA C 56.627 0.400 1 658 68 68 PHE CB C 41.915 0.400 1 659 68 68 PHE CD1 C 132.534 0.400 3 660 68 68 PHE CD2 C 132.534 0.400 3 661 68 68 PHE CE1 C 131.858 0.400 3 662 68 68 PHE CE2 C 131.858 0.400 3 663 68 68 PHE CZ C 129.785 0.400 1 664 68 68 PHE N N 122.105 0.400 1 665 69 69 SER H H 8.925 0.020 1 666 69 69 SER HA H 4.418 0.020 1 667 69 69 SER HB2 H 3.654 0.020 2 668 69 69 SER HB3 H 3.654 0.020 2 669 69 69 SER CA C 57.346 0.400 1 670 69 69 SER CB C 62.769 0.400 1 671 69 69 SER N N 116.776 0.400 1 672 70 70 GLY HA2 H 4.549 0.020 2 673 70 70 GLY HA3 H 2.838 0.020 2 674 70 70 GLY CA C 44.356 0.400 1 675 71 71 CYS H H 7.101 0.020 1 676 71 71 CYS HA H 4.491 0.020 1 677 71 71 CYS HB2 H 2.951 0.020 2 678 71 71 CYS HB3 H 2.668 0.020 2 679 71 71 CYS CA C 56.186 0.400 1 680 71 71 CYS CB C 38.762 0.400 1 681 71 71 CYS N N 119.126 0.400 1 682 72 72 ASN H H 10.633 0.020 1 683 72 72 ASN HA H 4.774 0.020 1 684 72 72 ASN HB2 H 2.845 0.020 2 685 72 72 ASN HB3 H 2.683 0.020 2 686 72 72 ASN HD21 H 9.270 0.020 2 687 72 72 ASN HD22 H 8.166 0.020 2 688 72 72 ASN CA C 52.741 0.400 1 689 72 72 ASN CB C 43.538 0.400 1 690 72 72 ASN N N 122.020 0.400 1 691 72 72 ASN ND2 N 122.789 0.400 1 692 73 73 ARG H H 7.886 0.020 1 693 73 73 ARG HA H 5.457 0.020 1 694 73 73 ARG HB2 H 2.126 0.020 2 695 73 73 ARG HB3 H 1.841 0.020 2 696 73 73 ARG HG2 H 1.852 0.020 2 697 73 73 ARG HG3 H 2.005 0.020 2 698 73 73 ARG HD2 H 3.326 0.020 2 699 73 73 ARG HD3 H 3.265 0.020 2 700 73 73 ARG HE H 7.286 0.020 1 701 73 73 ARG CA C 55.690 0.400 1 702 73 73 ARG CB C 31.427 0.400 1 703 73 73 ARG CG C 28.230 0.400 1 704 73 73 ARG CD C 42.948 0.400 1 705 73 73 ARG N N 115.919 0.400 1 706 73 73 ARG NE N 84.106 0.400 1 707 74 74 TYR H H 8.665 0.020 1 708 74 74 TYR HA H 5.806 0.020 1 709 74 74 TYR HB2 H 3.173 0.020 2 710 74 74 TYR HB3 H 2.752 0.020 2 711 74 74 TYR HD1 H 6.767 0.020 3 712 74 74 TYR HD2 H 6.767 0.020 3 713 74 74 TYR HE1 H 6.442 0.020 3 714 74 74 TYR HE2 H 6.442 0.020 3 715 74 74 TYR CA C 55.357 0.400 1 716 74 74 TYR CB C 42.327 0.400 1 717 74 74 TYR CD1 C 133.991 0.400 3 718 74 74 TYR CD2 C 133.991 0.400 3 719 74 74 TYR CE1 C 119.305 0.400 3 720 74 74 TYR CE2 C 119.305 0.400 3 721 74 74 TYR N N 118.327 0.400 1 722 75 75 MET H H 8.085 0.020 1 723 75 75 MET HA H 5.345 0.020 1 724 75 75 MET HB2 H 2.282 0.020 2 725 75 75 MET HB3 H 2.153 0.020 2 726 75 75 MET HG2 H 2.633 0.020 2 727 75 75 MET HG3 H 2.571 0.020 2 728 75 75 MET HE H 2.028 0.020 1 729 75 75 MET CA C 54.910 0.400 1 730 75 75 MET CB C 34.627 0.400 1 731 75 75 MET CG C 31.523 0.400 1 732 75 75 MET CE C 17.577 0.400 1 733 75 75 MET N N 115.531 0.400 1 734 76 76 GLY H H 8.622 0.020 1 735 76 76 GLY HA2 H 4.298 0.020 2 736 76 76 GLY HA3 H 4.389 0.020 2 737 76 76 GLY CA C 45.832 0.400 1 738 76 76 GLY N N 108.548 0.400 1 739 77 77 SER H H 9.094 0.020 1 740 77 77 SER HA H 5.061 0.020 1 741 77 77 SER HB2 H 3.959 0.020 2 742 77 77 SER HB3 H 3.959 0.020 2 743 77 77 SER CA C 58.474 0.400 1 744 77 77 SER CB C 65.015 0.400 1 745 77 77 SER N N 117.440 0.400 1 746 78 78 TYR H H 7.112 0.020 1 747 78 78 TYR HA H 5.370 0.020 1 748 78 78 TYR HB2 H 2.567 0.020 2 749 78 78 TYR HB3 H 2.465 0.020 2 750 78 78 TYR HD1 H 6.347 0.020 3 751 78 78 TYR HD2 H 6.347 0.020 3 752 78 78 TYR HE1 H 6.770 0.020 3 753 78 78 TYR HE2 H 6.770 0.020 3 754 78 78 TYR CA C 55.645 0.400 1 755 78 78 TYR CB C 41.891 0.400 1 756 78 78 TYR CD2 C 133.370 0.400 3 757 78 78 TYR CE2 C 118.220 0.400 3 758 78 78 TYR N N 114.542 0.400 1 759 79 79 ALA H H 8.632 0.020 1 760 79 79 ALA HA H 4.277 0.020 1 761 79 79 ALA HB H 1.117 0.020 1 762 79 79 ALA CA C 50.678 0.400 1 763 79 79 ALA CB C 22.626 0.400 1 764 79 79 ALA N N 120.647 0.400 1 765 80 80 LEU H H 7.755 0.020 1 766 80 80 LEU HA H 4.949 0.020 1 767 80 80 LEU HB2 H 1.515 0.020 2 768 80 80 LEU HB3 H 1.235 0.020 2 769 80 80 LEU HG H 1.444 0.020 1 770 80 80 LEU HD1 H 0.891 0.020 2 771 80 80 LEU HD2 H 0.800 0.020 2 772 80 80 LEU CA C 53.164 0.400 1 773 80 80 LEU CB C 44.054 0.400 1 774 80 80 LEU CG C 27.226 0.400 1 775 80 80 LEU CD1 C 25.802 0.400 2 776 80 80 LEU CD2 C 24.676 0.400 2 777 80 80 LEU N N 118.705 0.400 1 778 81 81 LYS H H 7.970 0.020 1 779 81 81 LYS HA H 4.375 0.020 1 780 81 81 LYS HB2 H 1.745 0.020 2 781 81 81 LYS HB3 H 1.664 0.020 2 782 81 81 LYS HG2 H 1.280 0.020 2 783 81 81 LYS HG3 H 1.280 0.020 2 784 81 81 LYS HD2 H 1.582 0.020 2 785 81 81 LYS HD3 H 1.582 0.020 2 786 81 81 LYS HE2 H 2.901 0.020 2 787 81 81 LYS HE3 H 2.901 0.020 2 788 81 81 LYS CA C 55.545 0.400 1 789 81 81 LYS CB C 34.748 0.400 1 790 81 81 LYS CG C 24.411 0.400 1 791 81 81 LYS CD C 29.323 0.400 1 792 81 81 LYS CE C 42.056 0.400 1 793 81 81 LYS N N 122.770 0.400 1 794 82 82 ASP H H 9.023 0.020 1 795 82 82 ASP HA H 4.218 0.020 1 796 82 82 ASP HB2 H 2.819 0.020 2 797 82 82 ASP HB3 H 2.615 0.020 2 798 82 82 ASP CA C 55.924 0.400 1 799 82 82 ASP CB C 39.880 0.400 1 800 82 82 ASP N N 123.306 0.400 1 801 83 83 GLY H H 8.358 0.020 1 802 83 83 GLY HA2 H 3.830 0.020 2 803 83 83 GLY HA3 H 4.103 0.020 2 804 83 83 GLY CA C 46.158 0.400 1 805 83 83 GLY N N 107.025 0.400 1 806 84 84 LYS H H 7.800 0.020 1 807 84 84 LYS HA H 4.349 0.020 1 808 84 84 LYS HB2 H 1.657 0.020 2 809 84 84 LYS HB3 H 1.623 0.020 2 810 84 84 LYS HG2 H 1.132 0.020 2 811 84 84 LYS HG3 H 1.175 0.020 2 812 84 84 LYS HD2 H 1.569 0.020 2 813 84 84 LYS HD3 H 1.569 0.020 2 814 84 84 LYS HE2 H 2.940 0.020 2 815 84 84 LYS HE3 H 2.940 0.020 2 816 84 84 LYS CA C 56.313 0.400 1 817 84 84 LYS CB C 35.258 0.400 1 818 84 84 LYS CG C 24.668 0.400 1 819 84 84 LYS CD C 29.507 0.400 1 820 84 84 LYS CE C 42.301 0.400 1 821 84 84 LYS N N 119.643 0.400 1 822 85 85 LEU H H 7.606 0.020 1 823 85 85 LEU HA H 4.697 0.020 1 824 85 85 LEU HB2 H 1.552 0.020 2 825 85 85 LEU HB3 H 0.882 0.020 2 826 85 85 LEU HG H 0.923 0.020 1 827 85 85 LEU HD1 H 0.421 0.020 2 828 85 85 LEU HD2 H 0.505 0.020 2 829 85 85 LEU CA C 53.868 0.400 1 830 85 85 LEU CB C 44.240 0.400 1 831 85 85 LEU CG C 27.071 0.400 1 832 85 85 LEU CD1 C 23.924 0.400 2 833 85 85 LEU CD2 C 26.067 0.400 2 834 85 85 LEU N N 128.645 0.400 1 835 86 86 SER H H 8.279 0.020 1 836 86 86 SER HA H 4.675 0.020 1 837 86 86 SER HB2 H 3.697 0.020 2 838 86 86 SER HB3 H 3.571 0.020 2 839 86 86 SER CA C 56.583 0.400 1 840 86 86 SER CB C 66.147 0.400 1 841 86 86 SER N N 116.989 0.400 1 842 87 87 PHE H H 8.541 0.020 1 843 87 87 PHE HA H 5.187 0.020 1 844 87 87 PHE HB2 H 3.262 0.020 2 845 87 87 PHE HB3 H 2.547 0.020 2 846 87 87 PHE HD1 H 7.283 0.020 3 847 87 87 PHE HD2 H 7.283 0.020 3 848 87 87 PHE HE1 H 6.837 0.020 3 849 87 87 PHE HE2 H 6.837 0.020 3 850 87 87 PHE HZ H 6.838 0.020 1 851 87 87 PHE CA C 57.574 0.400 1 852 87 87 PHE CB C 43.008 0.400 1 853 87 87 PHE CD1 C 132.280 0.400 3 854 87 87 PHE CD2 C 132.280 0.400 3 855 87 87 PHE CE1 C 130.118 0.400 3 856 87 87 PHE CE2 C 130.118 0.400 3 857 87 87 PHE CZ C 128.192 0.400 1 858 87 87 PHE N N 117.457 0.400 1 859 88 88 GLY H H 8.118 0.020 1 860 88 88 GLY HA2 H 3.705 0.020 2 861 88 88 GLY HA3 H 4.257 0.020 2 862 88 88 GLY CA C 43.861 0.400 1 863 88 88 GLY N N 109.111 0.400 1 864 89 89 THR H H 8.060 0.020 1 865 89 89 THR HA H 3.913 0.020 1 866 89 89 THR HB H 3.999 0.020 1 867 89 89 THR HG2 H 1.204 0.020 1 868 89 89 THR CA C 63.945 0.400 1 869 89 89 THR CB C 69.401 0.400 1 870 89 89 THR CG2 C 22.051 0.400 1 871 89 89 THR N N 113.632 0.400 1 872 90 90 LEU H H 8.665 0.020 1 873 90 90 LEU HA H 4.935 0.020 1 874 90 90 LEU HB2 H 1.811 0.020 2 875 90 90 LEU HB3 H 1.182 0.020 2 876 90 90 LEU HG H 1.817 0.020 1 877 90 90 LEU HD1 H 0.683 0.020 2 878 90 90 LEU HD2 H 0.506 0.020 2 879 90 90 LEU CA C 54.239 0.400 1 880 90 90 LEU CB C 43.191 0.400 1 881 90 90 LEU CG C 26.417 0.400 1 882 90 90 LEU CD1 C 22.833 0.400 2 883 90 90 LEU CD2 C 26.315 0.400 2 884 90 90 LEU N N 129.046 0.400 1 885 91 91 GLY H H 8.915 0.020 1 886 91 91 GLY HA2 H 3.851 0.020 2 887 91 91 GLY HA3 H 4.574 0.020 2 888 91 91 GLY CA C 44.050 0.400 1 889 91 91 GLY N N 111.321 0.400 1 890 92 92 GLY H H 8.187 0.020 1 891 92 92 GLY HA2 H 4.127 0.020 2 892 92 92 GLY HA3 H 4.784 0.020 2 893 92 92 GLY CA C 45.277 0.400 1 894 92 92 GLY N N 107.082 0.400 1 895 93 93 THR H H 7.697 0.020 1 896 93 93 THR HA H 4.323 0.020 1 897 93 93 THR HB H 4.514 0.020 1 898 93 93 THR HG2 H 1.318 0.020 1 899 93 93 THR CA C 62.327 0.400 1 900 93 93 THR CB C 70.031 0.400 1 901 93 93 THR CG2 C 21.965 0.400 1 902 93 93 THR N N 109.885 0.400 1 903 94 94 ARG H H 8.568 0.020 1 904 94 94 ARG HA H 4.621 0.020 1 905 94 94 ARG HB2 H 1.546 0.020 2 906 94 94 ARG HB3 H 1.982 0.020 2 907 94 94 ARG HG2 H 1.603 0.020 2 908 94 94 ARG HG3 H 1.418 0.020 2 909 94 94 ARG HD2 H 3.092 0.020 2 910 94 94 ARG HD3 H 3.154 0.020 2 911 94 94 ARG HE H 7.115 0.020 1 912 94 94 ARG CA C 54.542 0.400 1 913 94 94 ARG CB C 30.310 0.400 1 914 94 94 ARG CG C 26.877 0.400 1 915 94 94 ARG CD C 43.189 0.400 1 916 94 94 ARG N N 120.802 0.400 1 917 94 94 ARG NE N 84.850 0.400 1 918 95 95 MET H H 8.854 0.020 1 919 95 95 MET HA H 4.419 0.020 1 920 95 95 MET HB2 H 2.133 0.020 2 921 95 95 MET HB3 H 2.027 0.020 2 922 95 95 MET HG2 H 2.606 0.020 2 923 95 95 MET HG3 H 2.634 0.020 2 924 95 95 MET HE H 2.150 0.020 1 925 95 95 MET CA C 56.209 0.400 1 926 95 95 MET CB C 33.460 0.400 1 927 95 95 MET CG C 32.339 0.400 1 928 95 95 MET CE C 17.213 0.400 1 929 95 95 MET N N 121.279 0.400 1 930 96 96 ALA H H 8.542 0.020 1 931 96 96 ALA HA H 4.685 0.020 1 932 96 96 ALA HB H 1.314 0.020 1 933 96 96 ALA CA C 51.501 0.400 1 934 96 96 ALA CB C 20.273 0.400 1 935 96 96 ALA N N 124.575 0.400 1 936 97 97 CYS H H 8.787 0.020 1 937 97 97 CYS HA H 4.974 0.020 1 938 97 97 CYS HB2 H 3.134 0.020 2 939 97 97 CYS HB3 H 2.780 0.020 2 940 97 97 CYS CA C 57.161 0.400 1 941 97 97 CYS CB C 40.888 0.400 1 942 97 97 CYS N N 118.992 0.400 1 943 98 98 MET H H 9.240 0.020 1 944 98 98 MET HA H 4.789 0.020 1 945 98 98 MET HB2 H 2.185 0.020 2 946 98 98 MET HB3 H 1.947 0.020 2 947 98 98 MET HG2 H 2.648 0.020 2 948 98 98 MET HG3 H 2.503 0.020 2 949 98 98 MET HE H 2.043 0.020 1 950 98 98 MET CA C 53.901 0.400 1 951 98 98 MET CB C 30.188 0.400 1 952 98 98 MET CG C 32.311 0.400 1 953 98 98 MET CE C 17.102 0.400 1 954 98 98 MET N N 127.374 0.400 1 955 99 99 THR H H 7.418 0.020 1 956 99 99 THR HA H 4.848 0.020 1 957 99 99 THR HB H 4.616 0.020 1 958 99 99 THR HG2 H 1.199 0.020 1 959 99 99 THR CA C 58.555 0.400 1 960 99 99 THR CB C 70.156 0.400 1 961 99 99 THR CG2 C 22.387 0.400 1 962 99 99 THR N N 110.218 0.400 1 963 100 100 PRO HA H 4.303 0.020 1 964 100 100 PRO HB2 H 2.382 0.020 2 965 100 100 PRO HB3 H 1.828 0.020 2 966 100 100 PRO HG2 H 2.173 0.020 2 967 100 100 PRO HG3 H 1.987 0.020 2 968 100 100 PRO HD2 H 3.905 0.020 2 969 100 100 PRO HD3 H 3.818 0.020 2 970 100 100 PRO CA C 65.556 0.400 1 971 100 100 PRO CB C 31.969 0.400 1 972 100 100 PRO CG C 28.315 0.400 1 973 100 100 PRO CD C 50.688 0.400 1 974 101 101 GLY H H 8.680 0.020 1 975 101 101 GLY HA2 H 3.693 0.020 2 976 101 101 GLY HA3 H 4.043 0.020 2 977 101 101 GLY CA C 46.675 0.400 1 978 101 101 GLY N N 106.755 0.400 1 979 102 102 GLY H H 8.087 0.020 1 980 102 102 GLY HA2 H 3.722 0.020 2 981 102 102 GLY HA3 H 4.233 0.020 2 982 102 102 GLY CA C 46.796 0.400 1 983 102 102 GLY N N 107.749 0.400 1 984 103 103 GLN H H 7.908 0.020 1 985 103 103 GLN HA H 4.237 0.020 1 986 103 103 GLN HB2 H 2.143 0.020 2 987 103 103 GLN HB3 H 2.143 0.020 2 988 103 103 GLN HG2 H 2.418 0.020 2 989 103 103 GLN HG3 H 2.487 0.020 2 990 103 103 GLN HE21 H 6.788 0.020 2 991 103 103 GLN HE22 H 7.347 0.020 2 992 103 103 GLN CA C 57.766 0.400 1 993 103 103 GLN CB C 28.787 0.400 1 994 103 103 GLN CG C 34.115 0.400 1 995 103 103 GLN N N 118.906 0.400 1 996 103 103 GLN NE2 N 111.913 0.400 1 997 104 104 ILE H H 7.495 0.020 1 998 104 104 ILE HA H 4.322 0.020 1 999 104 104 ILE HB H 1.819 0.020 1 1000 104 104 ILE HG12 H 1.449 0.020 2 1001 104 104 ILE HG13 H 1.449 0.020 2 1002 104 104 ILE HG2 H 1.035 0.020 1 1003 104 104 ILE HD1 H 0.735 0.020 1 1004 104 104 ILE CA C 61.145 0.400 1 1005 104 104 ILE CB C 39.929 0.400 1 1006 104 104 ILE CG1 C 30.053 0.400 1 1007 104 104 ILE CG2 C 17.046 0.400 1 1008 104 104 ILE CD1 C 14.640 0.400 1 1009 104 104 ILE N N 117.399 0.400 1 1010 105 105 GLU H H 7.418 0.020 1 1011 105 105 GLU HA H 4.500 0.020 1 1012 105 105 GLU HB2 H 2.167 0.020 2 1013 105 105 GLU HB3 H 1.912 0.020 2 1014 105 105 GLU HG2 H 2.002 0.020 2 1015 105 105 GLU HG3 H 1.906 0.020 2 1016 105 105 GLU CA C 60.251 0.400 1 1017 105 105 GLU CB C 30.733 0.400 1 1018 105 105 GLU CG C 37.268 0.400 1 1019 105 105 GLU N N 123.867 0.400 1 1020 106 106 GLY H H 8.609 0.020 1 1021 106 106 GLY HA2 H 3.714 0.020 2 1022 106 106 GLY HA3 H 3.863 0.020 2 1023 106 106 GLY CA C 47.227 0.400 1 1024 106 106 GLY N N 104.684 0.400 1 1025 107 107 ALA H H 7.941 0.020 1 1026 107 107 ALA HA H 4.260 0.020 1 1027 107 107 ALA HB H 1.497 0.020 1 1028 107 107 ALA CA C 54.620 0.400 1 1029 107 107 ALA CB C 18.054 0.400 1 1030 107 107 ALA N N 124.998 0.400 1 1031 108 108 TYR H H 9.069 0.020 1 1032 108 108 TYR HA H 4.210 0.020 1 1033 108 108 TYR HB2 H 3.237 0.020 2 1034 108 108 TYR HB3 H 3.066 0.020 2 1035 108 108 TYR HD1 H 6.583 0.020 3 1036 108 108 TYR HD2 H 6.583 0.020 3 1037 108 108 TYR CA C 62.152 0.400 1 1038 108 108 TYR CB C 38.462 0.400 1 1039 108 108 TYR CD1 C 131.988 0.400 3 1040 108 108 TYR CD2 C 131.988 0.400 3 1041 108 108 TYR N N 123.328 0.400 1 1042 109 109 LEU H H 8.614 0.020 1 1043 109 109 LEU HA H 3.371 0.020 1 1044 109 109 LEU HB2 H 1.730 0.020 2 1045 109 109 LEU HB3 H 1.175 0.020 2 1046 109 109 LEU HG H 1.755 0.020 1 1047 109 109 LEU HD1 H 0.742 0.020 2 1048 109 109 LEU HD2 H 0.268 0.020 2 1049 109 109 LEU CA C 57.651 0.400 1 1050 109 109 LEU CB C 41.132 0.400 1 1051 109 109 LEU CG C 27.145 0.400 1 1052 109 109 LEU CD1 C 25.752 0.400 2 1053 109 109 LEU CD2 C 21.124 0.400 2 1054 109 109 LEU N N 117.313 0.400 1 1055 110 110 ASN H H 7.723 0.020 1 1056 110 110 ASN HA H 4.380 0.020 1 1057 110 110 ASN HB2 H 2.810 0.020 2 1058 110 110 ASN HB3 H 2.725 0.020 2 1059 110 110 ASN HD21 H 7.803 0.020 2 1060 110 110 ASN HD22 H 6.956 0.020 2 1061 110 110 ASN CA C 56.404 0.400 1 1062 110 110 ASN CB C 39.628 0.400 1 1063 110 110 ASN N N 114.981 0.400 1 1064 110 110 ASN ND2 N 113.709 0.400 1 1065 111 111 ALA H H 8.286 0.020 1 1066 111 111 ALA HA H 4.000 0.020 1 1067 111 111 ALA HB H 1.334 0.020 1 1068 111 111 ALA CA C 55.619 0.400 1 1069 111 111 ALA CB C 18.628 0.400 1 1070 111 111 ALA N N 126.092 0.400 1 1071 112 112 LEU H H 6.882 0.020 1 1072 112 112 LEU HA H 3.661 0.020 1 1073 112 112 LEU HB2 H 1.240 0.020 2 1074 112 112 LEU HB3 H 0.828 0.020 2 1075 112 112 LEU HG H 0.912 0.020 1 1076 112 112 LEU HD1 H -0.256 0.020 2 1077 112 112 LEU HD2 H 0.106 0.020 2 1078 112 112 LEU CA C 56.674 0.400 1 1079 112 112 LEU CB C 39.793 0.400 1 1080 112 112 LEU CG C 25.344 0.400 1 1081 112 112 LEU CD1 C 24.501 0.400 2 1082 112 112 LEU CD2 C 19.375 0.400 2 1083 112 112 LEU N N 111.601 0.400 1 1084 113 113 THR H H 7.339 0.020 1 1085 113 113 THR HA H 4.496 0.020 1 1086 113 113 THR HB H 4.303 0.020 1 1087 113 113 THR HG2 H 1.177 0.020 1 1088 113 113 THR CA C 61.782 0.400 1 1089 113 113 THR CB C 69.221 0.400 1 1090 113 113 THR CG2 C 21.811 0.400 1 1091 113 113 THR N N 105.777 0.400 1 1092 114 114 HIS H H 8.021 0.020 1 1093 114 114 HIS HA H 4.751 0.020 1 1094 114 114 HIS HB2 H 3.949 0.020 2 1095 114 114 HIS HB3 H 2.760 0.020 2 1096 114 114 HIS HD2 H 7.284 0.020 1 1097 114 114 HIS HE1 H 8.441 0.020 1 1098 114 114 HIS CA C 55.907 0.400 1 1099 114 114 HIS CB C 29.351 0.400 1 1100 114 114 HIS CD2 C 120.743 0.400 1 1101 114 114 HIS CE1 C 135.659 0.400 1 1102 114 114 HIS N N 121.664 0.400 1 1103 115 115 ILE H H 7.358 0.020 1 1104 115 115 ILE HA H 3.565 0.020 1 1105 115 115 ILE HB H 1.798 0.020 1 1106 115 115 ILE HG12 H 1.990 0.020 2 1107 115 115 ILE HG13 H 0.663 0.020 2 1108 115 115 ILE HG2 H 0.819 0.020 1 1109 115 115 ILE HD1 H 1.035 0.020 1 1110 115 115 ILE CA C 64.390 0.400 1 1111 115 115 ILE CB C 39.588 0.400 1 1112 115 115 ILE CG1 C 28.228 0.400 1 1113 115 115 ILE CG2 C 19.067 0.400 1 1114 115 115 ILE CD1 C 16.027 0.400 1 1115 115 115 ILE N N 120.375 0.400 1 1116 116 116 ASP H H 9.575 0.020 1 1117 116 116 ASP HA H 4.920 0.020 1 1118 116 116 ASP HB2 H 2.454 0.020 2 1119 116 116 ASP HB3 H 2.294 0.020 2 1120 116 116 ASP CA C 55.433 0.400 1 1121 116 116 ASP CB C 44.254 0.400 1 1122 116 116 ASP N N 129.927 0.400 1 1123 117 117 ARG H H 8.184 0.020 1 1124 117 117 ARG HA H 4.839 0.020 1 1125 117 117 ARG HB2 H 1.667 0.020 2 1126 117 117 ARG HB3 H 1.870 0.020 2 1127 117 117 ARG HG2 H 1.572 0.020 2 1128 117 117 ARG HG3 H 1.510 0.020 2 1129 117 117 ARG HD2 H 3.084 0.020 2 1130 117 117 ARG HD3 H 3.084 0.020 2 1131 117 117 ARG HE H 7.166 0.020 1 1132 117 117 ARG CA C 54.879 0.400 1 1133 117 117 ARG CB C 34.246 0.400 1 1134 117 117 ARG CG C 27.130 0.400 1 1135 117 117 ARG CD C 43.550 0.400 1 1136 117 117 ARG N N 114.521 0.400 1 1137 117 117 ARG NE N 84.243 0.400 1 1138 118 118 THR H H 8.440 0.020 1 1139 118 118 THR HA H 5.118 0.020 1 1140 118 118 THR HB H 3.688 0.020 1 1141 118 118 THR HG2 H 0.935 0.020 1 1142 118 118 THR CA C 61.657 0.400 1 1143 118 118 THR CB C 72.774 0.400 1 1144 118 118 THR CG2 C 22.431 0.400 1 1145 118 118 THR N N 118.639 0.400 1 1146 119 119 GLY H H 8.641 0.020 1 1147 119 119 GLY HA2 H 3.232 0.020 2 1148 119 119 GLY HA3 H 4.492 0.020 2 1149 119 119 GLY CA C 44.513 0.400 1 1150 119 119 GLY N N 112.235 0.400 1 1151 120 120 VAL H H 8.400 0.020 1 1152 120 120 VAL HA H 4.749 0.020 1 1153 120 120 VAL HB H 1.842 0.020 1 1154 120 120 VAL HG1 H 0.898 0.020 2 1155 120 120 VAL HG2 H 0.651 0.020 2 1156 120 120 VAL CA C 57.759 0.400 1 1157 120 120 VAL CB C 35.617 0.400 1 1158 120 120 VAL CG1 C 21.741 0.400 2 1159 120 120 VAL CG2 C 21.303 0.400 2 1160 120 120 VAL N N 120.887 0.400 1 1161 121 121 GLN H H 9.115 0.020 1 1162 121 121 GLN HA H 4.610 0.020 1 1163 121 121 GLN HB2 H 2.066 0.020 2 1164 121 121 GLN HB3 H 1.393 0.020 2 1165 121 121 GLN HG2 H 2.096 0.020 2 1166 121 121 GLN HG3 H 2.096 0.020 2 1167 121 121 GLN HE21 H 6.954 0.020 2 1168 121 121 GLN HE22 H 7.234 0.020 2 1169 121 121 GLN CA C 55.150 0.400 1 1170 121 121 GLN CB C 31.212 0.400 1 1171 121 121 GLN CG C 34.697 0.400 1 1172 121 121 GLN N N 130.881 0.400 1 1173 121 121 GLN NE2 N 111.725 0.400 1 1174 122 122 MET H H 8.469 0.020 1 1175 122 122 MET HA H 4.570 0.020 1 1176 122 122 MET HB2 H 2.392 0.020 2 1177 122 122 MET HB3 H 2.700 0.020 2 1178 122 122 MET HG2 H 1.983 0.020 2 1179 122 122 MET HG3 H 2.182 0.020 2 1180 122 122 MET HE H 2.066 0.020 1 1181 122 122 MET CA C 55.509 0.400 1 1182 122 122 MET CB C 32.583 0.400 1 1183 122 122 MET CG C 32.353 0.400 1 1184 122 122 MET CE C 16.694 0.400 1 1185 122 122 MET N N 121.643 0.400 1 1186 123 123 ARG H H 8.346 0.020 1 1187 123 123 ARG HA H 4.304 0.020 1 1188 123 123 ARG HB2 H 1.768 0.020 2 1189 123 123 ARG HB3 H 1.707 0.020 2 1190 123 123 ARG HG3 H 1.766 0.020 2 1191 123 123 ARG HD2 H 3.155 0.020 2 1192 123 123 ARG HD3 H 3.155 0.020 2 1193 123 123 ARG HE H 7.183 0.020 1 1194 123 123 ARG CA C 55.570 0.400 1 1195 123 123 ARG CB C 30.562 0.400 1 1196 123 123 ARG CG C 27.214 0.400 1 1197 123 123 ARG CD C 43.559 0.400 1 1198 123 123 ARG N N 122.592 0.400 1 1199 123 123 ARG NE N 84.785 0.400 1 1200 124 124 ALA H H 8.295 0.020 1 1201 124 124 ALA HA H 4.379 0.020 1 1202 124 124 ALA HB H 1.328 0.020 1 1203 124 124 ALA CA C 50.781 0.400 1 1204 124 124 ALA CB C 17.856 0.400 1 1205 124 124 ALA N N 125.003 0.400 1 1206 125 125 PRO HA H 4.573 0.020 1 1207 125 125 PRO HB2 H 2.278 0.020 2 1208 125 125 PRO HB3 H 2.278 0.020 2 1209 125 125 PRO HG2 H 2.088 0.020 2 1210 125 125 PRO HG3 H 1.905 0.020 2 1211 125 125 PRO HD2 H 3.510 0.020 2 1212 125 125 PRO HD3 H 3.510 0.020 2 1213 125 125 PRO CA C 62.256 0.400 1 1214 125 125 PRO CB C 33.291 0.400 1 1215 125 125 PRO CG C 25.042 0.400 1 1216 125 125 PRO CD C 50.287 0.400 1 1217 126 126 GLN H H 8.824 0.020 1 1218 126 126 GLN HA H 4.449 0.020 1 1219 126 126 GLN HB2 H 2.058 0.020 2 1220 126 126 GLN HB3 H 2.119 0.020 2 1221 126 126 GLN HG2 H 2.347 0.020 2 1222 126 126 GLN HG3 H 2.347 0.020 2 1223 126 126 GLN HE21 H 7.491 0.020 2 1224 126 126 GLN HE22 H 7.023 0.020 2 1225 126 126 GLN CA C 57.600 0.400 1 1226 126 126 GLN CB C 29.800 0.400 1 1227 126 126 GLN CG C 34.549 0.400 1 1228 126 126 GLN N N 124.447 0.400 1 1229 126 126 GLN NE2 N 110.322 0.400 1 1230 127 127 GLN H H 8.422 0.020 1 1231 127 127 GLN HA H 5.882 0.020 1 1232 127 127 GLN HB2 H 2.197 0.020 2 1233 127 127 GLN HB3 H 2.142 0.020 2 1234 127 127 GLN HG2 H 2.735 0.020 2 1235 127 127 GLN HG3 H 2.490 0.020 2 1236 127 127 GLN HE21 H 6.586 0.020 2 1237 127 127 GLN HE22 H 8.223 0.020 2 1238 127 127 GLN CA C 55.265 0.400 1 1239 127 127 GLN CB C 35.933 0.400 1 1240 127 127 GLN CG C 35.172 0.400 1 1241 127 127 GLN N N 119.552 0.400 1 1242 127 127 GLN NE2 N 113.573 0.400 1 1243 128 128 MET H H 8.938 0.020 1 1244 128 128 MET HA H 4.991 0.020 1 1245 128 128 MET HB2 H 0.767 0.020 2 1246 128 128 MET HB3 H 0.533 0.020 2 1247 128 128 MET HG2 H 1.609 0.020 2 1248 128 128 MET HG3 H 1.609 0.020 2 1249 128 128 MET HE H 0.169 0.020 1 1250 128 128 MET CA C 54.052 0.400 1 1251 128 128 MET CB C 35.277 0.400 1 1252 128 128 MET CG C 30.650 0.400 1 1253 128 128 MET CE C 14.633 0.400 1 1254 128 128 MET N N 123.016 0.400 1 1255 129 129 GLN H H 8.934 0.020 1 1256 129 129 GLN HA H 5.516 0.020 1 1257 129 129 GLN HB2 H 1.036 0.020 2 1258 129 129 GLN HB3 H 1.238 0.020 2 1259 129 129 GLN HG2 H 1.809 0.020 2 1260 129 129 GLN HG3 H 1.735 0.020 2 1261 129 129 GLN HE21 H 6.512 0.020 2 1262 129 129 GLN HE22 H 6.975 0.020 2 1263 129 129 GLN CA C 53.741 0.400 1 1264 129 129 GLN CB C 32.737 0.400 1 1265 129 129 GLN CG C 34.651 0.400 1 1266 129 129 GLN N N 124.593 0.400 1 1267 129 129 GLN NE2 N 110.439 0.400 1 1268 130 130 LEU H H 9.191 0.020 1 1269 130 130 LEU HA H 5.034 0.020 1 1270 130 130 LEU HB2 H 1.818 0.020 2 1271 130 130 LEU HB3 H 1.211 0.020 2 1272 130 130 LEU HG H 1.674 0.020 1 1273 130 130 LEU HD1 H 0.826 0.020 2 1274 130 130 LEU HD2 H 0.688 0.020 2 1275 130 130 LEU CA C 52.918 0.400 1 1276 130 130 LEU CB C 43.898 0.400 1 1277 130 130 LEU CG C 26.758 0.400 1 1278 130 130 LEU CD1 C 24.643 0.400 2 1279 130 130 LEU CD2 C 25.090 0.400 2 1280 130 130 LEU N N 123.438 0.400 1 1281 131 131 VAL H H 8.690 0.020 1 1282 131 131 VAL HA H 4.873 0.020 1 1283 131 131 VAL HB H 1.801 0.020 1 1284 131 131 VAL HG1 H 0.951 0.020 2 1285 131 131 VAL HG2 H 0.792 0.020 2 1286 131 131 VAL CA C 60.966 0.400 1 1287 131 131 VAL CB C 32.896 0.400 1 1288 131 131 VAL CG1 C 20.551 0.400 2 1289 131 131 VAL CG2 C 20.571 0.400 2 1290 131 131 VAL N N 123.401 0.400 1 1291 132 132 LEU H H 9.328 0.020 1 1292 132 132 LEU HA H 4.998 0.020 1 1293 132 132 LEU HB2 H 2.340 0.020 2 1294 132 132 LEU HB3 H 1.565 0.020 2 1295 132 132 LEU HG H 1.435 0.020 1 1296 132 132 LEU HD1 H 0.910 0.020 2 1297 132 132 LEU HD2 H 0.546 0.020 2 1298 132 132 LEU CA C 53.852 0.400 1 1299 132 132 LEU CB C 41.539 0.400 1 1300 132 132 LEU CG C 26.944 0.400 1 1301 132 132 LEU CD1 C 25.544 0.400 2 1302 132 132 LEU CD2 C 21.081 0.400 2 1303 132 132 LEU N N 125.685 0.400 1 1304 133 133 ASP H H 8.865 0.020 1 1305 133 133 ASP HA H 4.216 0.020 1 1306 133 133 ASP HB2 H 2.950 0.020 2 1307 133 133 ASP HB3 H 2.677 0.020 2 1308 133 133 ASP CA C 56.403 0.400 1 1309 133 133 ASP CB C 39.583 0.400 1 1310 133 133 ASP N N 122.357 0.400 1 1311 134 134 ASN H H 7.540 0.020 1 1312 134 134 ASN HA H 4.642 0.020 1 1313 134 134 ASN HB2 H 3.230 0.020 2 1314 134 134 ASN HB3 H 2.710 0.020 2 1315 134 134 ASN HD21 H 6.557 0.020 2 1316 134 134 ASN HD22 H 7.182 0.020 2 1317 134 134 ASN CA C 52.039 0.400 1 1318 134 134 ASN CB C 37.813 0.400 1 1319 134 134 ASN N N 115.956 0.400 1 1320 134 134 ASN ND2 N 107.440 0.400 1 1321 135 135 GLY H H 8.152 0.020 1 1322 135 135 GLY HA2 H 3.510 0.020 2 1323 135 135 GLY HA3 H 4.352 0.020 2 1324 135 135 GLY CA C 44.986 0.400 1 1325 135 135 GLY N N 108.055 0.400 1 1326 136 136 ASP H H 8.196 0.020 1 1327 136 136 ASP HA H 4.706 0.020 1 1328 136 136 ASP HB2 H 2.545 0.020 2 1329 136 136 ASP HB3 H 2.892 0.020 2 1330 136 136 ASP CA C 55.277 0.400 1 1331 136 136 ASP CB C 41.582 0.400 1 1332 136 136 ASP N N 123.488 0.400 1 1333 137 137 THR H H 8.936 0.020 1 1334 137 137 THR HA H 5.181 0.020 1 1335 137 137 THR HB H 3.773 0.020 1 1336 137 137 THR HG2 H 0.927 0.020 1 1337 137 137 THR CA C 61.422 0.400 1 1338 137 137 THR CB C 71.111 0.400 1 1339 137 137 THR CG2 C 21.379 0.400 1 1340 137 137 THR N N 112.392 0.400 1 1341 138 138 LEU H H 9.401 0.020 1 1342 138 138 LEU HA H 4.817 0.020 1 1343 138 138 LEU HB2 H 1.275 0.020 2 1344 138 138 LEU HB3 H 1.222 0.020 2 1345 138 138 LEU HG H 0.644 0.020 1 1346 138 138 LEU HD1 H -0.109 0.020 2 1347 138 138 LEU HD2 H -0.184 0.020 2 1348 138 138 LEU CA C 55.502 0.400 1 1349 138 138 LEU CB C 44.141 0.400 1 1350 138 138 LEU CG C 30.838 0.400 1 1351 138 138 LEU CD1 C 25.088 0.400 2 1352 138 138 LEU CD2 C 22.831 0.400 2 1353 138 138 LEU N N 132.541 0.400 1 1354 139 139 THR H H 8.855 0.020 1 1355 139 139 THR HA H 5.038 0.020 1 1356 139 139 THR HB H 3.769 0.020 1 1357 139 139 THR HG2 H 1.183 0.020 1 1358 139 139 THR CA C 62.492 0.400 1 1359 139 139 THR CB C 70.122 0.400 1 1360 139 139 THR CG2 C 22.097 0.400 1 1361 139 139 THR N N 118.435 0.400 1 1362 140 140 PHE H H 9.848 0.020 1 1363 140 140 PHE HA H 5.594 0.020 1 1364 140 140 PHE HB2 H 3.290 0.020 2 1365 140 140 PHE HB3 H 2.893 0.020 2 1366 140 140 PHE HD1 H 6.984 0.020 3 1367 140 140 PHE HD2 H 6.984 0.020 3 1368 140 140 PHE HE1 H 7.032 0.020 3 1369 140 140 PHE HE2 H 7.032 0.020 3 1370 140 140 PHE HZ H 7.228 0.020 1 1371 140 140 PHE CA C 55.544 0.400 1 1372 140 140 PHE CB C 42.937 0.400 1 1373 140 140 PHE CD1 C 131.954 0.400 3 1374 140 140 PHE CD2 C 131.941 0.400 3 1375 140 140 PHE CE1 C 131.632 0.400 3 1376 140 140 PHE CE2 C 131.632 0.400 3 1377 140 140 PHE CZ C 129.434 0.400 1 1378 140 140 PHE N N 124.899 0.400 1 1379 141 141 ASP H H 9.623 0.020 1 1380 141 141 ASP HA H 5.533 0.020 1 1381 141 141 ASP HB2 H 2.886 0.020 2 1382 141 141 ASP HB3 H 2.581 0.020 2 1383 141 141 ASP CA C 53.430 0.400 1 1384 141 141 ASP CB C 43.273 0.400 1 1385 141 141 ASP N N 121.729 0.400 1 1386 142 142 ARG H H 8.229 0.020 1 1387 142 142 ARG HA H 3.643 0.020 1 1388 142 142 ARG HB2 H 1.700 0.020 2 1389 142 142 ARG HB3 H 1.346 0.020 2 1390 142 142 ARG HG2 H 1.415 0.020 2 1391 142 142 ARG HG3 H 1.065 0.020 2 1392 142 142 ARG HD2 H 2.326 0.020 2 1393 142 142 ARG HD3 H 2.454 0.020 2 1394 142 142 ARG HE H 7.169 0.020 1 1395 142 142 ARG CA C 56.519 0.400 1 1396 142 142 ARG CB C 30.544 0.400 1 1397 142 142 ARG CG C 26.593 0.400 1 1398 142 142 ARG CD C 42.166 0.400 1 1399 142 142 ARG N N 124.283 0.400 1 1400 142 142 ARG NE N 85.644 0.400 1 1401 143 143 SER H H 8.390 0.020 1 1402 143 143 SER HA H 4.515 0.020 1 1403 143 143 SER HB2 H 3.640 0.020 2 1404 143 143 SER HB3 H 3.514 0.020 2 1405 143 143 SER CA C 57.292 0.400 1 1406 143 143 SER CB C 63.981 0.400 1 1407 143 143 SER N N 122.117 0.400 1 1408 144 144 THR H H 8.408 0.020 1 1409 144 144 THR HA H 4.314 0.020 1 1410 144 144 THR HB H 4.289 0.020 1 1411 144 144 THR HG2 H 1.128 0.020 1 1412 144 144 THR CA C 61.672 0.400 1 1413 144 144 THR CB C 69.464 0.400 1 1414 144 144 THR CG2 C 21.546 0.400 1 1415 144 144 THR N N 117.350 0.400 1 1416 145 145 ARG H H 7.768 0.020 1 1417 145 145 ARG HA H 4.110 0.020 1 1418 145 145 ARG HB2 H 1.776 0.020 2 1419 145 145 ARG HB3 H 1.638 0.020 2 1420 145 145 ARG HG2 H 1.526 0.020 2 1421 145 145 ARG HG3 H 1.526 0.020 2 1422 145 145 ARG HD2 H 3.121 0.020 2 1423 145 145 ARG HD3 H 3.121 0.020 2 1424 145 145 ARG HE H 7.143 0.020 1 1425 145 145 ARG CA C 57.546 0.400 1 1426 145 145 ARG CB C 31.418 0.400 1 1427 145 145 ARG CG C 27.113 0.400 1 1428 145 145 ARG CD C 43.420 0.400 1 1429 145 145 ARG N N 127.153 0.400 1 1430 145 145 ARG NE N 85.773 0.400 1 stop_ save_