data_16846 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Central B domain of Rv0899 from Mycobacterium tuberculosis ; _BMRB_accession_number 16846 _BMRB_flat_file_name bmr16846.str _Entry_type original _Submission_date 2010-04-07 _Accession_date 2010-04-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'solution structure of Mycobacterium tuberculosis Rv0899 B domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Teriete Peter . . 2 Yao Yong . . 3 Kolodzik Adrian . . 4 Niederweis Michael . . 5 Marassi Francesca M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 619 "13C chemical shifts" 511 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-10 original author . stop_ _Original_release_date 2010-05-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mycobacterium tuberculosis Rv0899 adopts a mixed alpha/beta-structure and does not form a transmembrane beta-barrel' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20199110 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Teriete Peter . . 2 Yao Yong . . 3 Kolodzik Adrian . . 4 Yu Jinghua . . 5 Song Houhui M. . 6 Niederweis Michael . . 7 Marassi Francesca M. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 49 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2768 _Page_last 2777 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rv0899 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rv0899 $Rv0899 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_Rv0899 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rv0899 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; GASALSLSLLSISRSGNTVT LIGDFPDEAAKAALMTALNG LLAPGVNVIDQIHVDPVVRS LDFSSAEPVFTASVPIPDFG LKVERDTVTLTGTAPSSEHK DAVKRAATSTWPDMKIVNNI EVTGQAPPGPP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 73 GLY 2 74 ALA 3 75 SER 4 76 ALA 5 77 LEU 6 78 SER 7 79 LEU 8 80 SER 9 81 LEU 10 82 LEU 11 83 SER 12 84 ILE 13 85 SER 14 86 ARG 15 87 SER 16 88 GLY 17 89 ASN 18 90 THR 19 91 VAL 20 92 THR 21 93 LEU 22 94 ILE 23 95 GLY 24 96 ASP 25 97 PHE 26 98 PRO 27 99 ASP 28 100 GLU 29 101 ALA 30 102 ALA 31 103 LYS 32 104 ALA 33 105 ALA 34 106 LEU 35 107 MET 36 108 THR 37 109 ALA 38 110 LEU 39 111 ASN 40 112 GLY 41 113 LEU 42 114 LEU 43 115 ALA 44 116 PRO 45 117 GLY 46 118 VAL 47 119 ASN 48 120 VAL 49 121 ILE 50 122 ASP 51 123 GLN 52 124 ILE 53 125 HIS 54 126 VAL 55 127 ASP 56 128 PRO 57 129 VAL 58 130 VAL 59 131 ARG 60 132 SER 61 133 LEU 62 134 ASP 63 135 PHE 64 136 SER 65 137 SER 66 138 ALA 67 139 GLU 68 140 PRO 69 141 VAL 70 142 PHE 71 143 THR 72 144 ALA 73 145 SER 74 146 VAL 75 147 PRO 76 148 ILE 77 149 PRO 78 150 ASP 79 151 PHE 80 152 GLY 81 153 LEU 82 154 LYS 83 155 VAL 84 156 GLU 85 157 ARG 86 158 ASP 87 159 THR 88 160 VAL 89 161 THR 90 162 LEU 91 163 THR 92 164 GLY 93 165 THR 94 166 ALA 95 167 PRO 96 168 SER 97 169 SER 98 170 GLU 99 171 HIS 100 172 LYS 101 173 ASP 102 174 ALA 103 175 VAL 104 176 LYS 105 177 ARG 106 178 ALA 107 179 ALA 108 180 THR 109 181 SER 110 182 THR 111 183 TRP 112 184 PRO 113 185 ASP 114 186 MET 115 187 LYS 116 188 ILE 117 189 VAL 118 190 ASN 119 191 ASN 120 192 ILE 121 193 GLU 122 194 VAL 123 195 THR 124 196 GLY 125 197 GLN 126 198 ALA 127 199 PRO 128 200 PRO 129 201 GLY 130 202 PRO 131 203 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 BMRB 16237 "amino-terminal domain" 100.00 254 100.00 100.00 3.28e-85 BMRB 17863 Rv0899 100.00 284 100.00 100.00 2.54e-84 PDB 2KGS "Solution Structure Of The Amino-Terminal Domain Of Ompatb, A Pore Forming Protein From Mycobacterium Tuberculosis" 100.00 132 100.00 100.00 3.42e-86 PDB 2KSM "Central B Domain Of Rv0899 From Mycobacterium Tuberculosis" 100.00 131 100.00 100.00 4.55e-86 PDB 2L26 "Rv0899 From Mycobacterium Tuberculosis Contains Two Separated Domains" 100.00 284 100.00 100.00 2.54e-84 DBJ BAH25212 "putative outer membrane protein A [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 326 100.00 100.00 8.27e-84 DBJ BAL64801 "outer membrane protein A [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 320 100.00 100.00 1.09e-83 DBJ BAQ04819 "outer membrane protein A [Mycobacterium tuberculosis str. Kurono]" 100.00 291 100.00 100.00 2.40e-84 DBJ GAA44658 "outer membrane protein A [Mycobacterium tuberculosis NCGM2209]" 100.00 320 100.00 100.00 1.09e-83 EMBL CAL70937 "probable outer membrane protein A ompA [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 326 100.00 100.00 8.27e-84 EMBL CCC25980 "outer membrane protein A OMPA [Mycobacterium africanum GM041182]" 100.00 326 100.00 100.00 8.27e-84 EMBL CCC43237 "OUTER membrane protein A OMPA [Mycobacterium canettii CIPT 140010059]" 100.00 326 99.24 100.00 5.06e-83 EMBL CCC63509 "probable outer membrane protein A ompA [Mycobacterium bovis BCG str. Moreau RDJ]" 100.00 326 100.00 100.00 8.27e-84 EMBL CCE36433 "ompA [Mycobacterium tuberculosis UT205]" 100.00 326 100.00 100.00 8.27e-84 GB AAK45169 "OmpA family protein [Mycobacterium tuberculosis CDC1551]" 100.00 326 100.00 100.00 8.27e-84 GB ABI54278 "outer membrane protein A [Mycobacterium bovis]" 100.00 326 100.00 100.00 8.27e-84 GB ABQ72638 "outer membrane protein A [Mycobacterium tuberculosis H37Ra]" 100.00 326 100.00 100.00 8.27e-84 GB ABR05261 "outer membrane protein A ompA [Mycobacterium tuberculosis F11]" 100.00 326 100.00 100.00 8.27e-84 GB ACT26182 "outer membrane protein A ompA [Mycobacterium tuberculosis KZN 1435]" 100.00 326 100.00 100.00 8.27e-84 REF NP_215414 "peptidoglycan-binding protein ArfA [Mycobacterium tuberculosis H37Rv]" 100.00 326 100.00 100.00 8.27e-84 REF NP_854580 "outer membrane protein OmpA [Mycobacterium bovis AF2122/97]" 100.00 326 100.00 100.00 8.27e-84 REF WP_003404684 "MULTISPECIES: peptidoglycan-binding protein [Mycobacterium]" 100.00 326 100.00 100.00 8.27e-84 REF WP_003915129 "membrane protein [Mycobacterium tuberculosis]" 100.00 320 100.00 100.00 1.09e-83 REF WP_014000491 "peptidoglycan-binding protein [Mycobacterium canettii]" 100.00 326 99.24 100.00 5.06e-83 SP A1KH31 "RecName: Full=Peptidoglycan-binding protein ArfA; AltName: Full=Outer membrane protein A; Short=OmpATb; AltName: Full=Outer mem" 100.00 326 100.00 100.00 8.27e-84 SP P65594 "RecName: Full=Peptidoglycan-binding protein ArfA; AltName: Full=Outer membrane protein ArfA" 100.00 326 100.00 100.00 8.27e-84 SP P9WIU4 "RecName: Full=Peptidoglycan-binding protein ArfA; AltName: Full=Outer membrane porin A; AltName: Full=Outer membrane protein A;" 100.00 326 100.00 100.00 8.27e-84 SP P9WIU5 "RecName: Full=Peptidoglycan-binding protein ArfA; AltName: Full=Outer membrane porin A; AltName: Full=Outer membrane protein A;" 100.00 326 100.00 100.00 8.27e-84 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 _Gene_mnemonic $Rv0899 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis 'H37Rv NCTC 7416' rv0899 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 $Rv0899 'recombinant technology' . Escherichia coli C41(DE3) pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NMR_sample _Saveframe_category sample _Sample_type solution _Details 'Rv0899(73-220) in 5 mM phosphate, pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0899 1.7 mM '[U-99% 15N]' $Rv0899 1 mM '[U-99% 13C; U-99% 15N]' phosphate 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_D2O_sample _Saveframe_category sample _Sample_type solution _Details 'Rv0899(73-220) in 5 mM phosphate, pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0899 1 mM '[U-99% 13C; U-99% 15N]' $Rv0899 0.3 mM '[U-99% 15N]' D2O 100 % 'natural abundance' phosphate 5 mM 'natural abundance' stop_ save_ save_RDC_Pf1 _Saveframe_category sample _Sample_type 'filamentous virus' _Details 'Rv0899(73-220) in 15 mg/ml Pf1 phage, 5 mM phosphate, pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0899 0.4 mM '[U-99% 15N]' 'Pf1 phage' 15 mg/ml 'natural abundance' phosphate 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_RDC_fd _Saveframe_category sample _Sample_type 'filamentous virus' _Details 'Rv0899(73-220) in 10 mg/ml fd phage, 5 mM phosphate, 200 mM KCl, pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0899 0.4 mM '[U-99% 15N]' 'fd phage' 10 mg/ml 'natural abundance' phosphate 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' KCl 200 mM 'natural abundance' stop_ save_ save_RDC_stressed_gel _Saveframe_category sample _Sample_type gel _Details 'Rv0899(73-220) in 4.5% compressed polyacrylamide gel, 5 mM phosphate, pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0899 0.4 mM '[U-99% 15N]' 'polyacrylamide gel' 4.5 % 'natural abundance' phosphate 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.24 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_REDCAT _Saveframe_category software _Name REDCAT _Version . loop_ _Vendor _Address _Electronic_address 'Valafar and Prestegard' . . stop_ loop_ _Task 'RDC analysis' stop_ _Details . save_ save_PyMOL _Saveframe_category software _Name PyMol _Version . loop_ _Vendor _Address _Electronic_address DeLano . . stop_ loop_ _Task 'structure analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with cryoprobe' 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 $NMR_sample save_ save_IPAP_2 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP _Sample_label $RDC_Pf1 save_ save_IPAP_3 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP _Sample_label $RDC_fd save_ save_IPAP_4 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP _Sample_label $RDC_stressed_gel save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NMR_sample save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $NMR_sample save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NMR_sample save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NMR_sample save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $D2O_sample save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NMR_sample save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $NMR_sample save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $NMR_sample save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NMR_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.005 0.0005 M pH 7 0.05 pH pressure 1 . atm temperature 313 0.1 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 . C 13 . ppm . . . . . . . H 1 . ppm . . . . . . . N 15 . ppm . . . . . . 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' IPAP '2D 1H-13C HSQC' '3D HNCA' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' '3D HNCO' stop_ loop_ _Sample_label $NMR_sample $RDC_Pf1 $RDC_fd $RDC_stressed_gel $D2O_sample stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rv0899 _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 75 3 SER C C 175.213 0.000 1 2 75 3 SER CA C 58.403 0.016 1 3 75 3 SER CB C 63.933 0.032 1 4 76 4 ALA H H 8.238 0.002 1 5 76 4 ALA HA H 4.287 0.000 1 6 76 4 ALA HB H 1.347 0.009 . 7 76 4 ALA C C 177.262 0.000 1 8 76 4 ALA CA C 52.463 0.120 1 9 76 4 ALA CB C 19.293 0.127 1 10 76 4 ALA N N 126.010 0.171 1 11 77 5 LEU H H 8.014 0.007 1 12 77 5 LEU CA C 55.394 0.200 1 13 77 5 LEU CB C 42.879 0.035 1 14 77 5 LEU CD1 C 24.692 0.000 2 15 77 5 LEU CD2 C 20.594 0.000 2 16 77 5 LEU N N 121.480 0.114 1 17 78 6 SER H H 8.066 0.014 1 18 78 6 SER HA H 4.605 0.000 1 19 78 6 SER HB2 H 3.800 0.000 . 20 78 6 SER HB3 H 3.800 0.000 . 21 78 6 SER C C 173.777 0.000 1 22 78 6 SER CA C 57.278 0.107 1 23 78 6 SER CB C 63.783 0.085 1 24 78 6 SER N N 116.890 0.026 1 25 79 7 LEU H H 8.377 0.007 1 26 79 7 LEU HA H 4.310 0.024 1 27 79 7 LEU HB2 H 1.581 0.019 . 28 79 7 LEU HB3 H 1.581 0.019 . 29 79 7 LEU HD1 H 0.571 0.019 . 30 79 7 LEU HD2 H 0.604 0.038 . 31 79 7 LEU HG H 1.363 0.023 1 32 79 7 LEU C C 178.126 0.000 1 33 79 7 LEU CA C 54.199 0.720 1 34 79 7 LEU CB C 42.682 0.104 1 35 79 7 LEU CD1 C 22.686 0.036 2 36 79 7 LEU CD2 C 23.126 0.000 2 37 79 7 LEU CG C 26.228 0.000 1 38 79 7 LEU N N 124.027 0.048 1 39 80 8 SER H H 8.641 0.016 1 40 80 8 SER HA H 4.232 0.014 1 41 80 8 SER HB2 H 3.930 0.022 . 42 80 8 SER HB3 H 3.930 0.022 . 43 80 8 SER C C 172.590 0.000 1 44 80 8 SER CA C 59.138 0.098 1 45 80 8 SER CB C 64.487 0.067 1 46 80 8 SER N N 118.877 0.068 1 47 81 9 LEU H H 7.913 0.013 1 48 81 9 LEU HA H 4.774 0.007 1 49 81 9 LEU HB2 H 1.605 0.009 . 50 81 9 LEU HB3 H 1.605 0.009 . 51 81 9 LEU HD1 H 0.877 0.024 . 52 81 9 LEU HD2 H 0.877 0.024 . 53 81 9 LEU HG H 1.581 0.016 1 54 81 9 LEU C C 177.475 0.015 1 55 81 9 LEU CA C 55.641 0.085 1 56 81 9 LEU CB C 42.658 0.036 1 57 81 9 LEU CD1 C 24.175 0.171 2 58 81 9 LEU CD2 C 24.853 0.000 2 59 81 9 LEU CG C 27.448 0.045 1 60 81 9 LEU N N 121.816 0.048 1 61 82 10 LEU H H 8.210 0.015 1 62 82 10 LEU HA H 5.017 0.016 1 63 82 10 LEU HB2 H 1.797 0.002 . 64 82 10 LEU HB3 H 1.547 0.014 2 65 82 10 LEU HD1 H 0.849 0.017 . 66 82 10 LEU HG H 0.751 0.005 1 67 82 10 LEU C C 175.385 0.000 1 68 82 10 LEU CA C 54.369 0.099 1 69 82 10 LEU CB C 45.315 0.087 1 70 82 10 LEU CD1 C 24.633 0.336 2 71 82 10 LEU CD2 C 23.711 0.000 2 72 82 10 LEU CG C 26.437 0.192 1 73 82 10 LEU N N 126.683 0.115 1 74 83 11 SER H H 9.371 0.013 1 75 83 11 SER HA H 5.297 0.015 1 76 83 11 SER HB2 H 3.622 0.016 . 77 83 11 SER HB3 H 3.622 0.016 . 78 83 11 SER C C 172.682 0.000 1 79 83 11 SER CA C 56.923 0.090 1 80 83 11 SER CB C 65.155 0.051 1 81 83 11 SER N N 119.453 0.045 1 82 84 12 ILE H H 9.097 0.014 1 83 84 12 ILE HA H 4.875 0.017 1 84 84 12 ILE HB H 1.918 0.010 1 85 84 12 ILE HD1 H 0.930 0.019 . 86 84 12 ILE HG12 H 1.556 0.038 . 87 84 12 ILE HG13 H 1.012 0.023 2 88 84 12 ILE HG2 H 0.743 0.014 . 89 84 12 ILE C C 175.683 0.000 1 90 84 12 ILE CA C 60.246 0.115 1 91 84 12 ILE CB C 41.190 0.080 1 92 84 12 ILE CD1 C 16.142 0.105 1 93 84 12 ILE CG1 C 27.604 0.000 1 94 84 12 ILE CG2 C 16.499 0.080 1 95 84 12 ILE N N 127.091 0.086 1 96 85 13 SER H H 8.576 0.008 1 97 85 13 SER HA H 5.200 0.040 1 98 85 13 SER HB2 H 3.673 0.018 . 99 85 13 SER HB3 H 3.673 0.018 . 100 85 13 SER C C 172.974 0.016 1 101 85 13 SER CA C 56.888 0.138 1 102 85 13 SER CB C 65.291 0.142 1 103 85 13 SER N N 119.750 0.077 1 104 86 14 ARG H H 9.036 0.008 1 105 86 14 ARG HA H 5.042 0.011 1 106 86 14 ARG HB2 H 1.706 0.022 . 107 86 14 ARG HB3 H 2.326 0.020 2 108 86 14 ARG HD2 H 2.327 0.007 . 109 86 14 ARG HD3 H 2.327 0.007 . 110 86 14 ARG HG2 H 1.707 0.000 . 111 86 14 ARG C C 175.015 0.033 1 112 86 14 ARG CA C 55.109 0.134 1 113 86 14 ARG CB C 33.923 0.187 1 114 86 14 ARG CD C 45.311 0.029 1 115 86 14 ARG CG C 26.842 0.051 1 116 86 14 ARG N N 129.089 0.052 1 117 87 15 SER H H 8.455 0.013 1 118 87 15 SER HA H 4.740 0.010 1 119 87 15 SER HB2 H 3.687 0.015 . 120 87 15 SER HB3 H 3.687 0.015 . 121 87 15 SER CA C 56.665 0.158 1 122 87 15 SER CB C 63.642 0.073 1 123 87 15 SER N N 118.677 0.088 1 124 89 17 ASN HA H 4.968 0.019 1 125 89 17 ASN HB2 H 2.943 0.034 . 126 89 17 ASN HB3 H 2.943 0.034 . 127 89 17 ASN HD21 H 6.922 0.000 2 128 89 17 ASN HD22 H 6.617 0.000 2 129 89 17 ASN C C 173.728 0.036 1 130 89 17 ASN CA C 53.045 0.275 1 131 89 17 ASN CB C 38.664 0.059 1 132 89 17 ASN CG C 176.334 0.000 1 133 89 17 ASN ND2 N 109.079 0.002 1 134 90 18 THR H H 8.005 0.023 1 135 90 18 THR HA H 5.384 0.021 1 136 90 18 THR HB H 4.028 0.009 1 137 90 18 THR HG2 H 1.133 0.014 . 138 90 18 THR C C 176.224 0.007 1 139 90 18 THR CA C 61.716 0.250 1 140 90 18 THR CB C 72.067 0.170 1 141 90 18 THR CG2 C 21.816 0.214 1 142 90 18 THR N N 114.387 0.063 1 143 91 19 VAL H H 8.824 0.022 1 144 91 19 VAL HA H 4.798 0.028 1 145 91 19 VAL HB H 1.733 0.010 1 146 91 19 VAL HG1 H 0.743 0.019 . 147 91 19 VAL HG2 H 0.743 0.019 . 148 91 19 VAL C C 173.834 0.004 1 149 91 19 VAL CA C 61.323 0.168 1 150 91 19 VAL CB C 34.553 0.070 1 151 91 19 VAL CG1 C 20.781 0.074 2 152 91 19 VAL CG2 C 21.424 0.088 2 153 91 19 VAL N N 127.241 0.045 1 154 92 20 THR H H 9.008 0.006 1 155 92 20 THR HA H 4.905 0.019 1 156 92 20 THR HB H 3.873 0.015 1 157 92 20 THR HG2 H 1.080 0.021 . 158 92 20 THR C C 173.871 0.000 1 159 92 20 THR CA C 62.794 0.107 1 160 92 20 THR CB C 69.630 0.084 1 161 92 20 THR CG2 C 20.894 0.045 1 162 92 20 THR N N 124.213 0.051 1 163 93 21 LEU H H 8.743 0.013 1 164 93 21 LEU HA H 5.011 0.016 1 165 93 21 LEU HB2 H 1.983 0.015 . 166 93 21 LEU HB3 H 1.138 0.024 2 167 93 21 LEU HD1 H 0.664 0.000 . 168 93 21 LEU HD2 H 0.664 0.000 . 169 93 21 LEU HG H 1.495 0.009 1 170 93 21 LEU C C 174.134 0.000 1 171 93 21 LEU CA C 53.294 0.143 1 172 93 21 LEU CB C 43.926 0.065 1 173 93 21 LEU CD1 C 25.877 0.000 2 174 93 21 LEU CD2 C 26.199 0.000 2 175 93 21 LEU CG C 26.610 0.000 1 176 93 21 LEU N N 128.422 0.060 1 177 94 22 ILE H H 8.705 0.007 1 178 94 22 ILE HA H 4.180 0.015 1 179 94 22 ILE HB H 1.645 0.017 1 180 94 22 ILE HD1 H 0.738 0.022 . 181 94 22 ILE HG12 H 1.347 0.020 . 182 94 22 ILE HG13 H 0.938 0.002 2 183 94 22 ILE HG2 H 0.839 0.018 . 184 94 22 ILE C C 174.504 0.000 1 185 94 22 ILE CA C 60.514 0.111 1 186 94 22 ILE CB C 42.149 0.055 1 187 94 22 ILE CD1 C 13.776 0.024 1 188 94 22 ILE CG1 C 27.633 0.000 1 189 94 22 ILE CG2 C 17.062 0.002 1 190 94 22 ILE N N 122.046 0.039 1 191 95 23 GLY H H 7.603 0.012 1 192 95 23 GLY HA2 H 4.604 0.014 . 193 95 23 GLY HA3 H 3.829 0.016 2 194 95 23 GLY C C 171.029 0.000 1 195 95 23 GLY CA C 44.854 0.113 1 196 95 23 GLY N N 113.360 0.126 1 197 96 24 ASP H H 7.619 0.019 1 198 96 24 ASP HA H 5.987 0.023 1 199 96 24 ASP HB2 H 2.398 0.014 . 200 96 24 ASP HB3 H 2.398 0.014 . 201 96 24 ASP C C 174.645 0.000 1 202 96 24 ASP CA C 53.072 0.096 1 203 96 24 ASP CB C 44.863 0.124 1 204 96 24 ASP N N 117.475 0.046 1 205 97 25 PHE H H 8.796 0.020 1 206 97 25 PHE HA H 5.090 0.024 1 207 97 25 PHE HB2 H 3.115 0.012 . 208 97 25 PHE HB3 H 2.516 0.010 2 209 97 25 PHE HD1 H 6.911 0.009 . 210 97 25 PHE HD2 H 6.911 0.009 . 211 97 25 PHE HE1 H 7.249 0.005 . 212 97 25 PHE HE2 H 7.249 0.005 . 213 97 25 PHE CA C 54.508 0.136 1 214 97 25 PHE CB C 44.043 0.089 1 215 97 25 PHE CE1 C 132.490 0.000 . 216 97 25 PHE CE2 C 132.490 0.000 . 217 97 25 PHE N N 119.553 0.105 1 218 98 26 PRO HA H 5.034 0.013 1 219 98 26 PRO HB2 H 2.284 0.244 . 220 98 26 PRO HB3 H 2.284 0.244 . 221 98 26 PRO HD2 H 3.649 0.021 . 222 98 26 PRO HD3 H 3.649 0.021 . 223 98 26 PRO C C 176.204 0.000 1 224 98 26 PRO CA C 63.543 0.187 1 225 98 26 PRO CB C 31.894 0.269 1 226 98 26 PRO CD C 50.709 0.005 1 227 98 26 PRO CG C 27.285 0.125 1 228 99 27 ASP H H 6.936 0.007 1 229 99 27 ASP HA H 4.449 0.035 1 230 99 27 ASP HB2 H 2.969 0.016 . 231 99 27 ASP HB3 H 2.969 0.016 . 232 99 27 ASP C C 175.280 0.000 1 233 99 27 ASP CA C 52.767 0.089 1 234 99 27 ASP CB C 42.357 0.113 1 235 99 27 ASP N N 109.820 0.044 1 236 100 28 GLU H H 8.645 0.009 1 237 100 28 GLU HA H 3.904 0.017 1 238 100 28 GLU HB2 H 2.013 0.000 . 239 100 28 GLU HB3 H 2.013 0.000 . 240 100 28 GLU HG2 H 2.359 0.011 . 241 100 28 GLU HG3 H 2.293 0.008 2 242 100 28 GLU C C 179.019 0.000 1 243 100 28 GLU CA C 59.096 0.114 1 244 100 28 GLU CB C 29.207 0.207 1 245 100 28 GLU CG C 36.289 0.030 1 246 100 28 GLU N N 117.759 0.049 1 247 101 29 ALA H H 8.273 0.009 1 248 101 29 ALA HA H 4.129 0.013 1 249 101 29 ALA HB H 1.438 0.024 . 250 101 29 ALA C C 180.665 0.000 1 251 101 29 ALA CA C 55.176 0.106 1 252 101 29 ALA CB C 17.659 0.169 1 253 101 29 ALA N N 125.357 0.050 1 254 102 30 ALA H H 8.564 0.013 1 255 102 30 ALA HA H 4.122 0.011 1 256 102 30 ALA HB H 1.482 0.014 . 257 102 30 ALA C C 180.161 0.000 1 258 102 30 ALA CA C 54.807 0.094 1 259 102 30 ALA CB C 18.172 0.087 1 260 102 30 ALA N N 123.545 0.116 1 261 103 31 LYS H H 6.972 0.013 1 262 103 31 LYS HA H 3.283 0.014 1 263 103 31 LYS HB2 H 1.859 0.008 . 264 103 31 LYS HB3 H 1.427 0.002 2 265 103 31 LYS HD2 H 1.451 0.029 . 266 103 31 LYS HD3 H 1.451 0.029 . 267 103 31 LYS HE2 H 2.668 0.035 . 268 103 31 LYS HE3 H 2.668 0.035 . 269 103 31 LYS HG2 H 1.431 0.000 . 270 103 31 LYS HG3 H 1.431 0.000 . 271 103 31 LYS C C 177.600 0.016 1 272 103 31 LYS CA C 59.350 0.153 1 273 103 31 LYS CB C 32.300 0.104 1 274 103 31 LYS CD C 29.740 0.000 1 275 103 31 LYS CE C 41.751 0.220 1 276 103 31 LYS CG C 25.951 0.063 1 277 103 31 LYS N N 117.868 0.055 1 278 104 32 ALA H H 8.284 0.025 1 279 104 32 ALA HA H 3.942 0.023 1 280 104 32 ALA HB H 1.432 0.012 . 281 104 32 ALA C C 180.193 0.000 1 282 104 32 ALA CA C 55.044 0.165 1 283 104 32 ALA CB C 17.769 0.097 1 284 104 32 ALA N N 122.237 0.067 1 285 105 33 ALA H H 7.780 0.009 1 286 105 33 ALA HA H 4.135 0.012 1 287 105 33 ALA HB H 1.450 0.008 . 288 105 33 ALA C C 180.588 0.000 1 289 105 33 ALA CA C 54.797 0.101 1 290 105 33 ALA CB C 18.186 0.122 1 291 105 33 ALA N N 120.355 0.102 1 292 106 34 LEU H H 7.143 0.013 1 293 106 34 LEU HA H 3.914 0.025 1 294 106 34 LEU HB2 H 1.920 0.006 . 295 106 34 LEU HB3 H 1.093 0.023 2 296 106 34 LEU HD1 H 0.102 0.008 . 297 106 34 LEU HD2 H 0.567 0.012 . 298 106 34 LEU HG H 1.126 0.015 1 299 106 34 LEU C C 176.938 0.000 1 300 106 34 LEU CA C 58.399 0.193 1 301 106 34 LEU CB C 39.908 0.077 1 302 106 34 LEU CD1 C 22.576 0.114 2 303 106 34 LEU CD2 C 26.659 0.086 2 304 106 34 LEU CG C 27.076 0.181 1 305 106 34 LEU N N 119.307 0.087 1 306 107 35 MET H H 7.839 0.019 1 307 107 35 MET HA H 3.973 0.021 1 308 107 35 MET HB2 H 2.114 0.023 . 309 107 35 MET HB3 H 1.899 0.020 2 310 107 35 MET HG2 H 2.575 0.012 . 311 107 35 MET HG3 H 2.575 0.012 . 312 107 35 MET C C 180.051 0.000 1 313 107 35 MET CA C 57.170 0.076 1 314 107 35 MET CB C 29.208 0.122 1 315 107 35 MET CG C 32.008 0.061 1 316 107 35 MET N N 115.231 0.155 1 317 108 36 THR H H 8.308 0.014 1 318 108 36 THR HA H 3.927 0.025 1 319 108 36 THR HB H 4.177 0.012 1 320 108 36 THR HG2 H 1.253 0.035 . 321 108 36 THR C C 176.820 0.074 1 322 108 36 THR CA C 66.408 0.192 1 323 108 36 THR CB C 68.831 0.236 1 324 108 36 THR CG2 C 22.008 0.099 1 325 108 36 THR N N 116.053 0.045 1 326 109 37 ALA H H 7.921 0.020 1 327 109 37 ALA HA H 4.017 0.041 1 328 109 37 ALA HB H 1.835 0.058 . 329 109 37 ALA C C 178.036 0.000 1 330 109 37 ALA CA C 55.527 0.069 1 331 109 37 ALA CB C 18.182 0.245 1 332 109 37 ALA N N 126.139 0.116 1 333 110 38 LEU H H 7.620 0.016 1 334 110 38 LEU HA H 3.599 0.020 1 335 110 38 LEU HB2 H 1.569 0.006 . 336 110 38 LEU HB3 H 1.145 0.012 2 337 110 38 LEU HD1 H -0.008 0.008 . 338 110 38 LEU HD2 H -0.027 0.003 . 339 110 38 LEU HG H 0.424 0.015 1 340 110 38 LEU C C 177.435 0.000 1 341 110 38 LEU CA C 54.881 0.097 1 342 110 38 LEU CB C 42.523 0.072 1 343 110 38 LEU CD1 C 23.886 0.002 2 344 110 38 LEU CG C 26.258 0.100 1 345 110 38 LEU N N 114.262 0.048 1 346 111 39 ASN H H 7.395 0.000 1 347 111 39 ASN HA H 4.153 0.000 1 348 111 39 ASN HB2 H 2.991 0.015 . 349 111 39 ASN HB3 H 2.750 0.000 2 350 111 39 ASN C C 176.722 0.000 1 351 111 39 ASN CA C 58.101 0.074 1 352 111 39 ASN CB C 39.986 0.034 1 353 111 39 ASN N N 117.523 0.000 1 354 112 40 GLY H H 9.016 0.021 1 355 112 40 GLY HA2 H 3.842 0.006 . 356 112 40 GLY HA3 H 3.605 0.016 2 357 112 40 GLY C C 174.719 0.233 1 358 112 40 GLY CA C 46.608 0.064 1 359 112 40 GLY N N 106.360 0.056 1 360 113 41 LEU H H 7.939 0.012 1 361 113 41 LEU HA H 4.324 0.015 1 362 113 41 LEU HB2 H 1.596 0.003 . 363 113 41 LEU HB3 H 1.596 0.003 . 364 113 41 LEU HD1 H 0.850 0.028 . 365 113 41 LEU HD2 H 0.539 0.001 . 366 113 41 LEU C C 177.274 0.059 1 367 113 41 LEU CA C 55.375 0.118 1 368 113 41 LEU CB C 42.770 0.289 1 369 113 41 LEU CD1 C 24.633 0.257 2 370 113 41 LEU CD2 C 22.971 0.324 2 371 113 41 LEU CG C 26.333 0.000 1 372 113 41 LEU N N 117.320 0.061 1 373 114 42 LEU H H 7.334 0.052 1 374 114 42 LEU HA H 4.156 0.019 1 375 114 42 LEU HB2 H 1.674 0.000 . 376 114 42 LEU HB3 H 1.674 0.000 . 377 114 42 LEU HD1 H 0.736 0.004 . 378 114 42 LEU HD2 H 0.530 0.018 . 379 114 42 LEU HG H 1.430 0.000 1 380 114 42 LEU C C 176.184 0.000 1 381 114 42 LEU CA C 53.859 0.397 1 382 114 42 LEU CB C 39.567 0.214 1 383 114 42 LEU CD1 C 22.735 0.111 2 384 114 42 LEU CD2 C 22.429 0.070 2 385 114 42 LEU CG C 25.643 0.029 1 386 114 42 LEU N N 120.000 0.423 1 387 115 43 ALA H H 7.029 0.019 1 388 115 43 ALA HA H 4.456 0.010 1 389 115 43 ALA HB H 1.310 0.006 . 390 115 43 ALA CA C 51.261 0.043 1 391 115 43 ALA CB C 18.069 0.058 1 392 115 43 ALA N N 124.559 0.066 1 393 116 44 PRO HD2 H 3.462 0.000 . 394 116 44 PRO HD3 H 3.462 0.000 . 395 116 44 PRO CA C 65.977 0.110 1 396 116 44 PRO CB C 26.727 0.227 1 397 116 44 PRO CD C 50.351 0.130 1 398 117 45 GLY H H 7.455 0.007 1 399 117 45 GLY HA2 H 4.186 0.018 . 400 117 45 GLY HA3 H 3.631 0.015 2 401 117 45 GLY C C 174.461 0.000 1 402 117 45 GLY CA C 45.174 0.063 1 403 117 45 GLY N N 116.372 0.241 1 404 118 46 VAL H H 7.750 0.013 1 405 118 46 VAL HA H 4.323 0.009 1 406 118 46 VAL HB H 2.157 0.008 1 407 118 46 VAL HG1 H 0.923 0.015 . 408 118 46 VAL HG2 H 0.781 0.023 . 409 118 46 VAL C C 175.818 0.108 1 410 118 46 VAL CA C 62.342 0.099 1 411 118 46 VAL CB C 32.307 0.137 1 412 118 46 VAL CG1 C 22.588 0.062 2 413 118 46 VAL CG2 C 20.900 0.253 2 414 118 46 VAL N N 121.694 0.030 1 415 119 47 ASN H H 8.775 0.015 1 416 119 47 ASN HA H 4.893 0.007 1 417 119 47 ASN HB2 H 2.724 0.014 . 418 119 47 ASN HB3 H 2.724 0.014 . 419 119 47 ASN HD21 H 7.238 0.018 2 420 119 47 ASN HD22 H 6.789 0.000 2 421 119 47 ASN C C 173.438 0.037 1 422 119 47 ASN CA C 52.336 0.154 1 423 119 47 ASN CB C 40.512 0.111 1 424 119 47 ASN N N 126.191 0.208 1 425 119 47 ASN ND2 N 112.500 0.000 1 426 120 48 VAL H H 8.431 0.011 1 427 120 48 VAL HA H 4.706 0.016 1 428 120 48 VAL HB H 1.922 0.027 1 429 120 48 VAL HG1 H 0.748 0.000 . 430 120 48 VAL HG2 H 0.748 0.000 . 431 120 48 VAL C C 175.928 0.004 1 432 120 48 VAL CA C 61.324 0.119 1 433 120 48 VAL CB C 33.281 0.235 1 434 120 48 VAL CG1 C 22.558 0.065 2 435 120 48 VAL CG2 C 20.852 0.080 2 436 120 48 VAL N N 123.541 0.029 1 437 121 49 ILE H H 9.180 0.013 1 438 121 49 ILE HA H 4.144 0.017 1 439 121 49 ILE HB H 2.066 0.013 1 440 121 49 ILE HD1 H 0.753 0.030 . 441 121 49 ILE HG12 H 1.365 0.049 . 442 121 49 ILE HG13 H 1.100 0.028 2 443 121 49 ILE HG2 H 0.837 0.011 . 444 121 49 ILE C C 173.802 0.037 1 445 121 49 ILE CA C 60.759 0.122 1 446 121 49 ILE CB C 36.524 0.278 1 447 121 49 ILE CD1 C 12.427 0.182 1 448 121 49 ILE CG1 C 27.206 0.056 1 449 121 49 ILE CG2 C 17.292 0.141 1 450 121 49 ILE N N 131.235 0.109 1 451 122 50 ASP H H 8.524 0.023 1 452 122 50 ASP HA H 4.600 0.020 1 453 122 50 ASP HB2 H 2.937 0.019 . 454 122 50 ASP HB3 H 2.257 0.010 2 455 122 50 ASP C C 174.370 0.000 1 456 122 50 ASP CA C 53.292 0.121 1 457 122 50 ASP CB C 41.099 0.079 1 458 122 50 ASP N N 126.849 0.047 1 459 123 51 GLN H H 8.752 0.010 1 460 123 51 GLN HA H 4.557 0.006 1 461 123 51 GLN HB2 H 2.364 0.010 . 462 123 51 GLN HB3 H 2.018 0.003 2 463 123 51 GLN HE21 H 6.800 0.009 2 464 123 51 GLN HE22 H 6.621 0.018 2 465 123 51 GLN HG2 H 2.218 0.001 . 466 123 51 GLN HG3 H 2.090 0.001 2 467 123 51 GLN C C 176.039 0.000 1 468 123 51 GLN CA C 54.344 0.141 1 469 123 51 GLN CB C 28.152 0.091 1 470 123 51 GLN CD C 180.313 0.012 1 471 123 51 GLN CG C 34.125 0.083 1 472 123 51 GLN N N 127.186 0.119 1 473 123 51 GLN NE2 N 108.891 0.236 1 474 124 52 ILE H H 8.231 0.014 1 475 124 52 ILE HA H 4.655 0.037 1 476 124 52 ILE HB H 1.884 0.015 1 477 124 52 ILE HD1 H 0.415 0.019 . 478 124 52 ILE HG12 H 1.168 0.011 . 479 124 52 ILE HG13 H 0.884 0.023 2 480 124 52 ILE HG2 H 0.734 0.015 . 481 124 52 ILE C C 176.873 0.000 1 482 124 52 ILE CA C 59.858 0.134 1 483 124 52 ILE CB C 36.607 0.045 1 484 124 52 ILE CD1 C 12.810 0.093 1 485 124 52 ILE CG1 C 27.350 0.059 1 486 124 52 ILE CG2 C 18.453 0.103 1 487 124 52 ILE N N 121.388 0.057 1 488 125 53 HIS H H 8.841 0.011 1 489 125 53 HIS HA H 4.950 0.014 1 490 125 53 HIS HB2 H 3.312 0.020 . 491 125 53 HIS HB3 H 3.312 0.020 . 492 125 53 HIS C C 173.432 0.000 1 493 125 53 HIS CA C 54.428 0.161 1 494 125 53 HIS CB C 31.403 0.242 1 495 125 53 HIS N N 129.160 0.313 1 496 126 54 VAL H H 8.090 0.062 1 497 126 54 VAL HA H 4.924 0.014 1 498 126 54 VAL HB H 1.787 0.017 1 499 126 54 VAL HG1 H 0.639 0.016 . 500 126 54 VAL HG2 H 0.688 0.019 . 501 126 54 VAL C C 175.743 0.000 1 502 126 54 VAL CA C 60.979 0.148 1 503 126 54 VAL CB C 32.225 0.087 1 504 126 54 VAL CG1 C 20.875 0.056 2 505 126 54 VAL CG2 C 20.655 0.093 2 506 126 54 VAL N N 122.944 0.072 1 507 127 55 ASP H H 8.614 0.018 1 508 127 55 ASP HA H 4.925 0.008 1 509 127 55 ASP HB2 H 2.675 0.011 . 510 127 55 ASP HB3 H 2.384 0.010 2 511 127 55 ASP CA C 50.903 0.030 1 512 127 55 ASP CB C 43.822 0.031 1 513 127 55 ASP N N 127.650 0.073 1 514 128 56 PRO HA H 5.010 0.015 1 515 128 56 PRO HB2 H 2.456 0.013 . 516 128 56 PRO HB3 H 2.040 0.007 2 517 128 56 PRO HD2 H 3.630 0.020 . 518 128 56 PRO HD3 H 3.630 0.020 . 519 128 56 PRO HG2 H 2.216 0.001 . 520 128 56 PRO HG3 H 2.073 0.000 2 521 128 56 PRO C C 177.935 0.000 1 522 128 56 PRO CA C 64.190 0.139 1 523 128 56 PRO CB C 32.853 0.045 1 524 128 56 PRO CD C 51.655 0.089 1 525 128 56 PRO CG C 27.152 0.111 1 526 129 57 VAL H H 7.597 0.011 1 527 129 57 VAL HA H 4.256 0.022 1 528 129 57 VAL HB H 2.275 0.008 1 529 129 57 VAL HG1 H 0.910 0.013 . 530 129 57 VAL HG2 H 0.910 0.013 . 531 129 57 VAL C C 177.324 0.000 1 532 129 57 VAL CA C 62.329 0.222 1 533 129 57 VAL CB C 31.968 0.042 1 534 129 57 VAL CG1 C 20.709 0.106 2 535 129 57 VAL CG2 C 20.242 0.263 2 536 129 57 VAL N N 113.087 0.055 1 537 130 58 VAL H H 7.389 0.012 1 538 130 58 VAL HA H 4.128 0.013 1 539 130 58 VAL HB H 2.154 0.019 1 540 130 58 VAL HG1 H 0.825 0.033 . 541 130 58 VAL HG2 H 0.738 0.017 . 542 130 58 VAL C C 174.632 0.000 1 543 130 58 VAL CA C 61.841 0.187 1 544 130 58 VAL CB C 32.554 0.128 1 545 130 58 VAL CG1 C 21.433 0.049 2 546 130 58 VAL CG2 C 18.457 0.093 2 547 130 58 VAL N N 116.471 0.061 1 548 131 59 ARG H H 8.114 0.028 1 549 131 59 ARG HB2 H 2.535 0.000 . 550 131 59 ARG HB3 H 2.535 0.000 . 551 131 59 ARG HG2 H 1.596 0.000 . 552 131 59 ARG HG3 H 1.596 0.000 . 553 131 59 ARG C C 175.139 0.000 1 554 131 59 ARG CA C 54.819 0.112 1 555 131 59 ARG CB C 32.038 0.072 1 556 131 59 ARG CD C 43.496 0.000 1 557 131 59 ARG CG C 27.399 0.000 1 558 131 59 ARG N N 120.245 0.112 1 559 132 60 SER H H 8.365 0.009 1 560 132 60 SER HA H 5.039 0.019 1 561 132 60 SER HB2 H 3.734 0.007 . 562 132 60 SER HB3 H 3.597 0.020 2 563 132 60 SER C C 173.828 0.000 1 564 132 60 SER CA C 56.788 0.147 1 565 132 60 SER CB C 66.996 0.154 1 566 132 60 SER N N 117.526 0.052 1 567 133 61 LEU H H 8.394 0.011 1 568 133 61 LEU HA H 3.849 0.005 1 569 133 61 LEU HB2 H 1.327 0.016 . 570 133 61 LEU HB3 H 0.935 0.008 2 571 133 61 LEU HD1 H -0.570 0.008 . 572 133 61 LEU HD2 H 0.030 0.010 . 573 133 61 LEU HG H 0.763 0.019 1 574 133 61 LEU C C 175.063 0.000 1 575 133 61 LEU CA C 54.947 0.136 1 576 133 61 LEU CB C 43.102 0.070 1 577 133 61 LEU CD1 C 25.062 0.079 2 578 133 61 LEU CD2 C 23.397 0.085 2 579 133 61 LEU CG C 26.015 0.289 1 580 133 61 LEU N N 125.231 0.026 1 581 134 62 ASP H H 7.998 0.016 1 582 134 62 ASP HA H 4.771 0.006 1 583 134 62 ASP HB2 H 2.988 0.016 . 584 134 62 ASP HB3 H 2.840 0.023 2 585 134 62 ASP C C 178.167 0.000 1 586 134 62 ASP CA C 54.324 0.150 1 587 134 62 ASP CB C 41.891 0.064 1 588 134 62 ASP N N 122.836 0.042 1 589 135 63 PHE H H 8.965 0.010 1 590 135 63 PHE HA H 4.736 0.020 1 591 135 63 PHE HB2 H 3.578 0.017 . 592 135 63 PHE HB3 H 2.754 0.009 2 593 135 63 PHE HD1 H 7.601 0.008 . 594 135 63 PHE HD2 H 7.601 0.008 . 595 135 63 PHE HE1 H 7.373 0.023 . 596 135 63 PHE HE2 H 7.373 0.023 . 597 135 63 PHE C C 176.366 0.000 1 598 135 63 PHE CA C 59.641 0.164 1 599 135 63 PHE CB C 39.131 0.045 1 600 135 63 PHE CD1 C 123.410 23.200 . 601 135 63 PHE CD2 C 123.410 23.200 . 602 135 63 PHE CE1 C 131.491 0.000 . 603 135 63 PHE CE2 C 131.491 0.000 . 604 135 63 PHE N N 125.955 0.036 1 605 136 64 SER H H 8.973 0.008 1 606 136 64 SER HA H 4.147 0.014 1 607 136 64 SER HB2 H 4.038 0.036 . 608 136 64 SER HB3 H 4.038 0.036 . 609 136 64 SER C C 175.831 0.000 1 610 136 64 SER CA C 63.314 0.118 1 611 136 64 SER CB C 65.531 0.000 1 612 136 64 SER N N 118.595 0.065 1 613 137 65 SER H H 8.951 0.014 1 614 137 65 SER HA H 4.931 0.016 1 615 137 65 SER HB2 H 3.943 0.008 . 616 137 65 SER HB3 H 3.679 0.012 2 617 137 65 SER C C 174.524 0.007 1 618 137 65 SER CA C 57.100 0.168 1 619 137 65 SER CB C 63.095 0.225 1 620 137 65 SER N N 117.281 0.059 1 621 138 66 ALA H H 7.221 0.012 1 622 138 66 ALA HA H 4.159 0.019 1 623 138 66 ALA HB H 1.641 0.016 . 624 138 66 ALA C C 176.973 0.000 1 625 138 66 ALA CA C 52.228 0.147 1 626 138 66 ALA CB C 21.380 0.157 1 627 138 66 ALA N N 118.807 0.056 1 628 139 67 GLU H H 8.786 0.014 1 629 139 67 GLU HA H 4.878 0.017 1 630 139 67 GLU HB2 H 2.281 0.005 . 631 139 67 GLU HB3 H 2.199 0.001 2 632 139 67 GLU HG2 H 2.477 0.051 . 633 139 67 GLU HG3 H 2.287 0.028 2 634 139 67 GLU CA C 61.520 0.092 1 635 139 67 GLU CB C 27.470 0.196 1 636 139 67 GLU CG C 36.249 0.351 1 637 139 67 GLU N N 123.856 0.056 1 638 140 68 PRO HA H 4.141 0.020 1 639 140 68 PRO HB2 H 1.449 0.006 . 640 140 68 PRO HB3 H 1.449 0.006 . 641 140 68 PRO HD2 H 3.617 0.008 . 642 140 68 PRO HD3 H 3.617 0.008 . 643 140 68 PRO HG2 H 1.739 0.212 . 644 140 68 PRO HG3 H 1.739 0.212 . 645 140 68 PRO C C 179.731 0.115 1 646 140 68 PRO CA C 66.172 0.072 1 647 140 68 PRO CB C 31.695 0.090 1 648 140 68 PRO CD C 50.648 0.036 1 649 140 68 PRO CG C 28.331 0.103 1 650 141 69 VAL H H 7.451 0.007 1 651 141 69 VAL HA H 3.141 0.012 1 652 141 69 VAL HB H 1.690 0.016 1 653 141 69 VAL HG1 H 0.415 0.002 . 654 141 69 VAL HG2 H 0.415 0.002 . 655 141 69 VAL C C 176.154 0.051 1 656 141 69 VAL CA C 65.881 0.096 1 657 141 69 VAL CB C 31.588 0.108 1 658 141 69 VAL CG1 C 21.237 0.072 2 659 141 69 VAL CG2 C 19.815 0.194 2 660 141 69 VAL N N 115.872 0.069 1 661 142 70 PHE H H 6.806 0.005 1 662 142 70 PHE HA H 4.201 0.016 1 663 142 70 PHE HB2 H 3.405 0.007 . 664 142 70 PHE HB3 H 3.053 0.026 2 665 142 70 PHE HD1 H 7.274 0.015 . 666 142 70 PHE HD2 H 7.274 0.015 . 667 142 70 PHE HE1 H 6.847 0.006 . 668 142 70 PHE HE2 H 6.847 0.006 . 669 142 70 PHE C C 180.220 0.030 1 670 142 70 PHE CA C 60.841 0.217 1 671 142 70 PHE CB C 37.835 0.126 1 672 142 70 PHE CD1 C 132.983 0.000 . 673 142 70 PHE CD2 C 132.983 0.000 . 674 142 70 PHE N N 115.862 0.072 1 675 143 71 THR H H 9.197 0.018 1 676 143 71 THR HA H 3.861 0.012 1 677 143 71 THR HB H 3.971 0.023 1 678 143 71 THR HG2 H 1.161 0.003 . 679 143 71 THR C C 177.482 0.378 1 680 143 71 THR CA C 66.635 0.212 1 681 143 71 THR CB C 68.452 0.421 1 682 143 71 THR CG2 C 22.425 0.404 1 683 143 71 THR N N 120.805 0.090 1 684 144 72 ALA H H 7.486 0.011 1 685 144 72 ALA HA H 4.084 0.017 1 686 144 72 ALA HB H 1.266 0.015 . 687 144 72 ALA C C 177.213 0.052 1 688 144 72 ALA CA C 53.995 0.149 1 689 144 72 ALA CB C 17.305 0.105 1 690 144 72 ALA N N 122.527 0.055 1 691 145 73 SER H H 7.188 0.013 1 692 145 73 SER HA H 3.761 0.016 1 693 145 73 SER HB2 H 2.844 0.012 . 694 145 73 SER HB3 H 2.642 0.013 2 695 145 73 SER C C 174.546 0.000 1 696 145 73 SER CA C 59.687 0.127 1 697 145 73 SER CB C 62.836 0.076 1 698 145 73 SER N N 111.500 0.052 1 699 146 74 VAL H H 6.943 0.010 1 700 146 74 VAL HA H 3.527 0.018 1 701 146 74 VAL HB H 2.179 0.018 1 702 146 74 VAL HG1 H 1.144 0.010 . 703 146 74 VAL HG2 H 0.917 0.016 . 704 146 74 VAL CA C 68.339 0.064 1 705 146 74 VAL CB C 30.263 0.102 1 706 146 74 VAL CG1 C 23.994 0.083 2 707 146 74 VAL CG2 C 21.279 0.080 2 708 146 74 VAL N N 123.338 0.056 1 709 147 75 PRO C C 174.450 0.000 1 710 147 75 PRO CA C 64.290 0.142 1 711 147 75 PRO CB C 31.849 0.117 1 712 147 75 PRO CD C 50.578 0.000 1 713 147 75 PRO CG C 27.759 0.000 1 714 148 76 ILE H H 8.194 0.029 1 715 148 76 ILE HB H 2.494 0.004 1 716 148 76 ILE HD1 H 0.903 0.010 . 717 148 76 ILE HG2 H 1.141 0.013 . 718 148 76 ILE CA C 58.615 0.099 1 719 148 76 ILE CB C 37.104 0.005 1 720 148 76 ILE CD1 C 14.411 0.000 1 721 148 76 ILE CG2 C 17.186 0.000 1 722 148 76 ILE N N 120.524 0.100 1 723 149 77 PRO HA H 4.215 0.015 1 724 149 77 PRO HB2 H 1.974 0.005 . 725 149 77 PRO HB3 H 1.974 0.005 . 726 149 77 PRO C C 175.850 0.142 1 727 149 77 PRO CA C 65.698 0.182 1 728 149 77 PRO CB C 32.334 0.072 1 729 149 77 PRO CD C 51.255 0.069 1 730 149 77 PRO CG C 27.084 0.019 1 731 150 78 ASP H H 8.976 0.012 1 732 150 78 ASP HA H 5.141 0.015 1 733 150 78 ASP HB2 H 3.118 0.012 . 734 150 78 ASP HB3 H 2.441 0.012 2 735 150 78 ASP C C 175.514 0.000 1 736 150 78 ASP CA C 51.624 0.142 1 737 150 78 ASP CB C 39.194 0.121 1 738 150 78 ASP N N 119.601 0.048 1 739 151 79 PHE H H 6.981 0.014 1 740 151 79 PHE HA H 4.745 0.018 1 741 151 79 PHE HB2 H 3.593 0.023 . 742 151 79 PHE HB3 H 2.709 0.015 2 743 151 79 PHE HD1 H 7.196 0.014 . 744 151 79 PHE HD2 H 7.196 0.014 . 745 151 79 PHE C C 172.786 0.005 1 746 151 79 PHE CA C 58.851 0.145 1 747 151 79 PHE CB C 41.325 0.074 1 748 151 79 PHE CD1 C 131.469 0.000 . 749 151 79 PHE CD2 C 131.469 0.000 . 750 151 79 PHE N N 119.389 0.051 1 751 152 80 GLY H H 7.873 0.007 1 752 152 80 GLY HA2 H 3.196 0.014 . 753 152 80 GLY HA3 H 4.627 0.009 2 754 152 80 GLY C C 170.020 0.000 1 755 152 80 GLY CA C 44.152 0.091 1 756 152 80 GLY N N 114.440 0.050 1 757 153 81 LEU H H 8.324 0.009 1 758 153 81 LEU HA H 4.881 0.033 1 759 153 81 LEU HB2 H 1.529 0.016 . 760 153 81 LEU HB3 H 1.529 0.016 . 761 153 81 LEU HD1 H 0.805 0.014 . 762 153 81 LEU HD2 H 0.776 0.019 . 763 153 81 LEU HG H 0.999 0.013 1 764 153 81 LEU C C 174.530 0.000 1 765 153 81 LEU CA C 54.758 0.123 1 766 153 81 LEU CB C 46.188 0.141 1 767 153 81 LEU CD1 C 25.222 0.086 2 768 153 81 LEU CD2 C 21.272 0.000 2 769 153 81 LEU CG C 27.600 0.048 1 770 153 81 LEU N N 121.361 0.092 1 771 154 82 LYS H H 8.781 0.008 1 772 154 82 LYS HA H 5.415 0.017 1 773 154 82 LYS HB2 H 1.680 0.039 . 774 154 82 LYS HB3 H 1.680 0.039 . 775 154 82 LYS HD2 H 1.601 0.022 . 776 154 82 LYS HD3 H 1.601 0.022 . 777 154 82 LYS HE2 H 2.822 0.007 . 778 154 82 LYS HE3 H 2.822 0.007 . 779 154 82 LYS HG2 H 0.798 0.012 . 780 154 82 LYS HG3 H 0.798 0.012 . 781 154 82 LYS C C 174.943 0.000 1 782 154 82 LYS CA C 54.417 0.164 1 783 154 82 LYS CB C 36.128 0.076 1 784 154 82 LYS CD C 29.581 0.059 1 785 154 82 LYS CE C 42.051 0.083 1 786 154 82 LYS CG C 25.207 0.020 1 787 154 82 LYS N N 126.874 0.044 1 788 155 83 VAL H H 9.356 0.009 1 789 155 83 VAL HA H 4.757 0.018 1 790 155 83 VAL HB H 2.029 0.015 1 791 155 83 VAL HG1 H 0.755 0.024 . 792 155 83 VAL HG2 H 0.764 0.025 . 793 155 83 VAL C C 174.337 0.000 1 794 155 83 VAL CA C 60.700 0.097 1 795 155 83 VAL CB C 33.868 0.014 1 796 155 83 VAL CG1 C 22.651 0.042 2 797 155 83 VAL CG2 C 21.298 0.113 2 798 155 83 VAL N N 127.385 0.045 1 799 156 84 GLU H H 8.183 0.011 1 800 156 84 GLU HA H 4.142 0.010 1 801 156 84 GLU HB2 H 1.968 0.045 . 802 156 84 GLU HB3 H 1.968 0.045 . 803 156 84 GLU HG2 H 0.929 0.000 . 804 156 84 GLU HG3 H 0.929 0.000 . 805 156 84 GLU C C 175.847 0.000 1 806 156 84 GLU CA C 56.771 0.128 1 807 156 84 GLU CB C 32.381 0.090 1 808 156 84 GLU CG C 36.421 0.000 1 809 156 84 GLU N N 123.004 0.048 1 810 157 85 ARG H H 8.923 0.015 1 811 157 85 ARG HA H 3.783 0.010 1 812 157 85 ARG HB2 H 2.121 0.018 . 813 157 85 ARG HB3 H 1.947 0.004 2 814 157 85 ARG HD2 H 3.237 0.002 . 815 157 85 ARG HD3 H 3.237 0.002 . 816 157 85 ARG HG2 H 1.637 0.005 . 817 157 85 ARG HG3 H 1.637 0.005 . 818 157 85 ARG C C 173.199 0.000 1 819 157 85 ARG CA C 60.087 0.233 1 820 157 85 ARG CB C 28.175 0.354 1 821 157 85 ARG CD C 43.398 0.057 1 822 157 85 ARG CG C 28.361 0.167 1 823 157 85 ARG N N 122.920 0.042 1 824 158 86 ASP H H 8.324 0.004 1 825 158 86 ASP HA H 4.543 0.016 1 826 158 86 ASP HB2 H 3.205 0.000 . 827 158 86 ASP HB3 H 3.205 0.000 . 828 158 86 ASP C C 175.512 0.000 1 829 158 86 ASP CA C 53.066 0.096 1 830 158 86 ASP CB C 41.710 0.045 1 831 158 86 ASP N N 120.439 0.094 1 832 159 87 THR H H 8.041 0.006 1 833 159 87 THR HA H 5.236 0.017 1 834 159 87 THR HB H 3.998 0.012 1 835 159 87 THR HG2 H 1.057 0.019 . 836 159 87 THR C C 173.269 0.000 1 837 159 87 THR CA C 62.050 0.174 1 838 159 87 THR CB C 73.213 0.142 1 839 159 87 THR CG2 C 21.535 0.211 1 840 159 87 THR N N 115.109 0.038 1 841 160 88 VAL H H 9.078 0.013 1 842 160 88 VAL HA H 4.716 0.009 1 843 160 88 VAL HB H 2.006 0.017 1 844 160 88 VAL HG1 H 0.409 0.012 . 845 160 88 VAL HG2 H 0.712 0.018 . 846 160 88 VAL C C 174.536 0.000 1 847 160 88 VAL CA C 61.098 0.105 1 848 160 88 VAL CB C 33.337 0.392 1 849 160 88 VAL CG1 C 21.241 0.046 2 850 160 88 VAL CG2 C 20.755 0.062 2 851 160 88 VAL N N 127.929 0.061 1 852 161 89 THR H H 9.461 0.007 1 853 161 89 THR HA H 5.216 0.017 1 854 161 89 THR HB H 3.849 0.011 1 855 161 89 THR HG2 H 1.096 0.010 . 856 161 89 THR C C 174.336 0.000 1 857 161 89 THR CA C 62.172 0.154 1 858 161 89 THR CB C 69.708 0.178 1 859 161 89 THR CG2 C 21.425 0.045 1 860 161 89 THR N N 124.266 0.031 1 861 162 90 LEU H H 8.907 0.019 1 862 162 90 LEU HA H 5.217 0.015 1 863 162 90 LEU HB2 H 2.137 0.013 . 864 162 90 LEU HB3 H 1.524 0.016 2 865 162 90 LEU HD1 H 0.739 0.008 . 866 162 90 LEU HD2 H 0.912 0.006 . 867 162 90 LEU HG H 1.737 0.027 1 868 162 90 LEU C C 175.612 0.000 1 869 162 90 LEU CA C 52.771 0.103 1 870 162 90 LEU CB C 43.760 0.054 1 871 162 90 LEU CD1 C 25.345 0.112 2 872 162 90 LEU CD2 C 23.528 0.069 2 873 162 90 LEU CG C 25.614 0.000 1 874 162 90 LEU N N 128.603 0.063 1 875 163 91 THR H H 9.055 0.010 1 876 163 91 THR HA H 4.322 0.009 1 877 163 91 THR HB H 4.241 0.017 1 878 163 91 THR HG2 H 1.041 0.012 . 879 163 91 THR C C 172.755 0.000 1 880 163 91 THR CA C 60.273 0.154 1 881 163 91 THR CB C 72.202 0.170 1 882 163 91 THR CG2 C 23.005 0.088 1 883 163 91 THR N N 113.541 0.047 1 884 164 92 GLY H H 8.355 0.020 1 885 164 92 GLY HA2 H 4.435 0.014 . 886 164 92 GLY HA3 H 3.504 0.005 2 887 164 92 GLY C C 172.242 0.000 1 888 164 92 GLY CA C 43.833 0.084 1 889 164 92 GLY N N 107.400 0.054 1 890 165 93 THR H H 10.904 0.020 1 891 165 93 THR HA H 4.767 0.014 1 892 165 93 THR HB H 4.127 0.016 1 893 165 93 THR HG2 H 1.024 0.006 . 894 165 93 THR C C 174.414 0.000 1 895 165 93 THR CA C 61.850 0.143 1 896 165 93 THR CB C 68.099 0.141 1 897 165 93 THR CG2 C 21.490 0.134 1 898 165 93 THR N N 121.879 0.041 1 899 166 94 ALA H H 9.431 0.013 1 900 166 94 ALA HA H 4.859 0.011 1 901 166 94 ALA HB H 1.382 0.010 . 902 166 94 ALA CA C 48.536 0.100 1 903 166 94 ALA CB C 20.779 0.117 1 904 166 94 ALA N N 128.698 0.051 1 905 167 95 PRO HD2 H 3.300 0.008 . 906 167 95 PRO HD3 H 3.300 0.008 . 907 167 95 PRO C C 176.117 0.000 1 908 167 95 PRO CA C 64.010 0.122 1 909 167 95 PRO CB C 32.103 0.059 1 910 167 95 PRO CD C 51.172 0.000 1 911 167 95 PRO CG C 27.188 0.000 1 912 168 96 SER H H 7.207 0.017 1 913 168 96 SER HA H 4.745 0.017 1 914 168 96 SER HB2 H 3.020 0.000 . 915 168 96 SER HB3 H 3.020 0.000 . 916 168 96 SER CA C 57.463 0.101 1 917 168 96 SER CB C 66.301 0.065 1 918 168 96 SER N N 107.408 0.062 1 919 170 98 GLU HA H 4.061 0.003 1 920 170 98 GLU HB2 H 1.874 0.002 . 921 170 98 GLU HB3 H 1.685 0.000 2 922 170 98 GLU HG2 H 2.576 0.000 . 923 170 98 GLU HG3 H 2.117 0.008 2 924 170 98 GLU C C 179.354 0.001 1 925 170 98 GLU CA C 59.988 0.233 1 926 170 98 GLU CB C 28.505 0.064 1 927 170 98 GLU CG C 36.340 0.005 1 928 171 99 HIS H H 7.525 0.008 1 929 171 99 HIS HA H 4.330 0.007 1 930 171 99 HIS HB2 H 3.079 0.011 . 931 171 99 HIS HB3 H 2.998 0.015 2 932 171 99 HIS HD2 H 7.138 0.006 1 933 171 99 HIS HE1 H 7.500 0.000 1 934 171 99 HIS C C 177.983 0.000 1 935 171 99 HIS CA C 60.551 0.255 1 936 171 99 HIS CB C 31.903 0.066 1 937 171 99 HIS N N 117.997 0.070 1 938 172 100 LYS H H 7.143 0.009 1 939 172 100 LYS HA H 3.815 0.010 1 940 172 100 LYS HB2 H 1.468 0.023 . 941 172 100 LYS HB3 H 1.468 0.023 . 942 172 100 LYS HD2 H 1.593 0.003 . 943 172 100 LYS HD3 H 1.593 0.003 . 944 172 100 LYS HE2 H 2.897 0.002 . 945 172 100 LYS HE3 H 2.897 0.002 . 946 172 100 LYS HG2 H 1.279 0.003 . 947 172 100 LYS HG3 H 1.279 0.003 . 948 172 100 LYS C C 177.516 0.000 1 949 172 100 LYS CA C 59.961 0.126 1 950 172 100 LYS CB C 32.959 0.106 1 951 172 100 LYS CD C 30.407 0.008 1 952 172 100 LYS CE C 42.478 0.000 1 953 172 100 LYS CG C 25.741 0.074 1 954 172 100 LYS N N 119.287 0.093 1 955 173 101 ASP H H 8.222 0.008 1 956 173 101 ASP HA H 4.376 0.013 1 957 173 101 ASP HB2 H 2.627 0.000 . 958 173 101 ASP HB3 H 2.627 0.000 . 959 173 101 ASP C C 178.575 0.000 1 960 173 101 ASP CA C 56.992 0.082 1 961 173 101 ASP CB C 40.854 0.079 1 962 173 101 ASP N N 118.440 0.042 1 963 174 102 ALA H H 8.185 0.007 1 964 174 102 ALA HA H 3.982 0.009 1 965 174 102 ALA HB H 1.546 0.007 . 966 174 102 ALA C C 181.174 0.000 1 967 174 102 ALA CA C 55.472 0.085 1 968 174 102 ALA CB C 18.483 0.183 1 969 174 102 ALA N N 121.965 0.045 1 970 175 103 VAL H H 7.335 0.008 1 971 175 103 VAL HA H 3.541 0.017 1 972 175 103 VAL HB H 1.906 0.012 1 973 175 103 VAL HG1 H 1.005 0.015 . 974 175 103 VAL HG2 H 0.872 0.016 . 975 175 103 VAL C C 177.110 0.000 1 976 175 103 VAL CA C 66.046 0.075 1 977 175 103 VAL CB C 31.495 0.040 1 978 175 103 VAL CG1 C 22.580 0.101 2 979 175 103 VAL CG2 C 22.628 0.252 2 980 175 103 VAL N N 116.364 0.052 1 981 176 104 LYS H H 7.060 0.010 1 982 176 104 LYS HA H 3.741 0.014 1 983 176 104 LYS HB2 H 2.081 0.006 . 984 176 104 LYS HB3 H 2.081 0.006 . 985 176 104 LYS HE2 H 3.043 0.095 . 986 176 104 LYS HE3 H 3.043 0.095 . 987 176 104 LYS C C 178.886 0.000 1 988 176 104 LYS CA C 60.503 0.079 1 989 176 104 LYS CB C 31.961 0.029 1 990 176 104 LYS CD C 29.755 0.000 1 991 176 104 LYS CE C 42.417 0.000 1 992 176 104 LYS CG C 25.122 0.000 1 993 176 104 LYS N N 120.314 0.048 1 994 177 105 ARG H H 8.713 0.005 1 995 177 105 ARG HA H 3.963 0.004 1 996 177 105 ARG HB2 H 1.812 0.009 . 997 177 105 ARG HB3 H 1.812 0.009 . 998 177 105 ARG HD2 H 3.171 0.027 . 999 177 105 ARG HD3 H 3.171 0.027 . 1000 177 105 ARG HG2 H 1.369 0.176 . 1001 177 105 ARG HG3 H 1.369 0.176 . 1002 177 105 ARG C C 178.949 0.000 1 1003 177 105 ARG CA C 59.913 0.163 1 1004 177 105 ARG CB C 30.306 0.092 1 1005 177 105 ARG CD C 43.624 0.077 1 1006 177 105 ARG CG C 27.956 0.065 1 1007 177 105 ARG N N 120.410 0.060 1 1008 178 106 ALA H H 7.648 0.005 1 1009 178 106 ALA HA H 4.041 0.009 1 1010 178 106 ALA HB H 1.183 0.015 . 1011 178 106 ALA C C 180.105 0.000 1 1012 178 106 ALA CA C 54.655 0.051 1 1013 178 106 ALA CB C 17.548 0.240 1 1014 178 106 ALA N N 120.878 0.038 1 1015 179 107 ALA H H 8.549 0.016 1 1016 179 107 ALA HA H 3.758 0.010 1 1017 179 107 ALA HB H 1.622 0.024 . 1018 179 107 ALA C C 178.179 0.000 1 1019 179 107 ALA CA C 55.404 0.081 1 1020 179 107 ALA CB C 18.045 0.079 1 1021 179 107 ALA N N 122.737 0.036 1 1022 180 108 THR H H 8.482 0.010 1 1023 180 108 THR HA H 4.000 0.015 1 1024 180 108 THR HB H 4.213 0.019 1 1025 180 108 THR HG2 H 1.305 0.017 . 1026 180 108 THR C C 175.958 0.000 1 1027 180 108 THR CA C 65.700 0.143 1 1028 180 108 THR CB C 69.196 0.062 1 1029 180 108 THR CG2 C 21.455 0.023 1 1030 180 108 THR N N 112.967 0.091 1 1031 181 109 SER H H 7.455 0.018 1 1032 181 109 SER HA H 4.128 0.011 1 1033 181 109 SER HB2 H 3.797 0.015 . 1034 181 109 SER HB3 H 3.797 0.015 . 1035 181 109 SER C C 175.577 0.000 1 1036 181 109 SER CA C 60.864 0.137 1 1037 181 109 SER CB C 63.209 0.174 1 1038 181 109 SER N N 113.677 0.041 1 1039 182 110 THR H H 7.282 0.006 1 1040 182 110 THR HA H 3.485 0.011 1 1041 182 110 THR HB H 2.754 0.011 1 1042 182 110 THR HG2 H -0.463 0.014 . 1043 182 110 THR C C 173.957 0.000 1 1044 182 110 THR CA C 66.289 0.128 1 1045 182 110 THR CB C 68.719 0.115 1 1046 182 110 THR CG2 C 19.481 0.067 1 1047 182 110 THR N N 118.237 0.042 1 1048 183 111 TRP H H 7.615 0.012 1 1049 183 111 TRP HA H 5.317 0.015 1 1050 183 111 TRP HB2 H 2.802 0.010 . 1051 183 111 TRP HB3 H 3.197 0.019 2 1052 183 111 TRP HD1 H 7.236 0.020 1 1053 183 111 TRP HE1 H 9.795 0.024 1 1054 183 111 TRP HE3 H 7.423 0.012 1 1055 183 111 TRP HH2 H 6.658 0.009 1 1056 183 111 TRP HZ2 H 6.429 0.021 1 1057 183 111 TRP HZ3 H 6.650 0.043 1 1058 183 111 TRP CA C 54.813 0.064 1 1059 183 111 TRP CB C 27.308 0.019 1 1060 183 111 TRP CD1 C 126.877 0.000 1 1061 183 111 TRP CE3 C 120.048 0.000 1 1062 183 111 TRP CH2 C 121.551 0.000 1 1063 183 111 TRP CZ2 C 114.778 0.079 1 1064 183 111 TRP CZ3 C 120.324 0.000 1 1065 183 111 TRP N N 118.707 0.045 1 1066 183 111 TRP NE1 N 129.365 0.018 1 1067 184 112 PRO HA H 4.639 0.009 1 1068 184 112 PRO HB2 H 2.374 0.006 . 1069 184 112 PRO HB3 H 1.957 0.003 2 1070 184 112 PRO HD2 H 3.678 0.022 . 1071 184 112 PRO HD3 H 3.279 0.005 2 1072 184 112 PRO HG2 H 1.951 0.011 . 1073 184 112 PRO HG3 H 1.951 0.011 . 1074 184 112 PRO C C 177.287 0.000 1 1075 184 112 PRO CA C 64.715 0.185 1 1076 184 112 PRO CB C 32.193 0.085 1 1077 184 112 PRO CD C 50.454 0.068 1 1078 184 112 PRO CG C 27.221 0.088 1 1079 185 113 ASP H H 8.530 0.007 1 1080 185 113 ASP HA H 4.659 0.015 1 1081 185 113 ASP HB2 H 2.651 0.026 . 1082 185 113 ASP HB3 H 2.651 0.026 . 1083 185 113 ASP C C 176.270 0.000 1 1084 185 113 ASP CA C 53.900 0.127 1 1085 185 113 ASP CB C 40.767 0.020 1 1086 185 113 ASP N N 115.030 0.042 1 1087 186 114 MET H H 7.337 0.014 1 1088 186 114 MET HA H 4.813 0.014 1 1089 186 114 MET HB2 H 1.983 0.006 . 1090 186 114 MET HB3 H 1.713 0.013 2 1091 186 114 MET HE H 1.603 0.010 . 1092 186 114 MET HG2 H 2.346 0.011 . 1093 186 114 MET HG3 H 2.020 0.005 2 1094 186 114 MET C C 176.429 0.005 1 1095 186 114 MET CA C 52.922 0.081 1 1096 186 114 MET CB C 32.861 0.220 1 1097 186 114 MET CE C 17.626 0.085 1 1098 186 114 MET CG C 32.941 0.105 1 1099 186 114 MET N N 117.316 0.039 1 1100 187 115 LYS H H 8.346 0.005 1 1101 187 115 LYS HA H 4.375 0.013 1 1102 187 115 LYS HB2 H 1.761 0.052 . 1103 187 115 LYS HB3 H 1.761 0.052 . 1104 187 115 LYS HE2 H 2.950 0.000 . 1105 187 115 LYS HE3 H 2.950 0.000 . 1106 187 115 LYS HG2 H 1.498 0.001 . 1107 187 115 LYS HG3 H 1.309 0.000 2 1108 187 115 LYS C C 175.286 0.000 1 1109 187 115 LYS CA C 56.542 0.099 1 1110 187 115 LYS CB C 32.555 0.213 1 1111 187 115 LYS CD C 29.382 0.000 1 1112 187 115 LYS CE C 42.629 0.000 1 1113 187 115 LYS CG C 25.304 0.000 1 1114 187 115 LYS N N 122.284 0.049 1 1115 188 116 ILE H H 8.489 0.005 1 1116 188 116 ILE HA H 4.972 0.014 1 1117 188 116 ILE HB H 2.020 0.018 1 1118 188 116 ILE HD1 H 0.837 0.009 . 1119 188 116 ILE HG12 H 1.644 0.010 . 1120 188 116 ILE HG13 H 1.361 0.071 2 1121 188 116 ILE HG2 H 0.788 0.028 . 1122 188 116 ILE C C 176.247 0.000 1 1123 188 116 ILE CA C 58.608 0.081 1 1124 188 116 ILE CB C 36.954 0.092 1 1125 188 116 ILE CD1 C 11.306 0.046 1 1126 188 116 ILE CG1 C 27.685 0.072 1 1127 188 116 ILE CG2 C 17.819 0.079 1 1128 188 116 ILE N N 125.033 0.054 1 1129 189 117 VAL H H 9.438 0.012 1 1130 189 117 VAL HA H 4.043 0.003 1 1131 189 117 VAL HB H 2.108 0.006 1 1132 189 117 VAL HG1 H 0.798 0.012 . 1133 189 117 VAL HG2 H 0.818 0.007 . 1134 189 117 VAL CA C 62.149 0.130 1 1135 189 117 VAL CB C 32.520 0.027 1 1136 189 117 VAL CG1 C 21.408 0.000 2 1137 189 117 VAL N N 131.801 0.050 1 1138 190 118 ASN H H 7.311 0.000 1 1139 190 118 ASN HA H 4.985 0.013 1 1140 190 118 ASN HB2 H 3.420 0.008 . 1141 190 118 ASN HB3 H 2.167 0.009 2 1142 190 118 ASN HD21 H 7.330 0.007 2 1143 190 118 ASN HD22 H 5.432 0.008 2 1144 190 118 ASN C C 173.904 0.000 1 1145 190 118 ASN CA C 51.567 0.179 1 1146 190 118 ASN CB C 38.428 0.139 1 1147 190 118 ASN ND2 N 106.193 0.009 1 1148 191 119 ASN H H 8.847 0.013 1 1149 191 119 ASN HA H 5.115 0.014 1 1150 191 119 ASN HB2 H 3.251 0.014 . 1151 191 119 ASN HB3 H 2.652 0.016 2 1152 191 119 ASN HD21 H 6.912 0.013 2 1153 191 119 ASN HD22 H 6.620 0.015 2 1154 191 119 ASN C C 175.911 0.000 1 1155 191 119 ASN CA C 52.017 0.145 1 1156 191 119 ASN CB C 38.525 0.065 1 1157 191 119 ASN CG C 176.387 0.000 1 1158 191 119 ASN N N 125.006 0.041 1 1159 191 119 ASN ND2 N 108.915 0.176 1 1160 192 120 ILE H H 7.391 0.013 1 1161 192 120 ILE HA H 4.299 0.014 1 1162 192 120 ILE HB H 1.784 0.013 1 1163 192 120 ILE HD1 H 1.027 0.046 . 1164 192 120 ILE HG12 H 1.551 0.046 . 1165 192 120 ILE HG13 H 0.664 0.032 2 1166 192 120 ILE HG2 H 0.838 0.014 . 1167 192 120 ILE C C 175.221 0.000 1 1168 192 120 ILE CA C 62.730 0.142 1 1169 192 120 ILE CB C 38.378 0.070 1 1170 192 120 ILE CD1 C 14.135 0.069 1 1171 192 120 ILE CG1 C 29.484 0.018 1 1172 192 120 ILE CG2 C 18.305 0.304 1 1173 192 120 ILE N N 123.029 0.043 1 1174 193 121 GLU H H 9.082 0.020 1 1175 193 121 GLU HA H 4.709 0.007 1 1176 193 121 GLU HB2 H 1.909 0.009 . 1177 193 121 GLU HB3 H 1.909 0.009 . 1178 193 121 GLU C C 175.246 0.000 1 1179 193 121 GLU CA C 54.655 0.100 1 1180 193 121 GLU CB C 32.779 0.130 1 1181 193 121 GLU CG C 36.384 0.000 1 1182 193 121 GLU N N 128.486 0.058 1 1183 194 122 VAL H H 8.572 0.005 1 1184 194 122 VAL HA H 4.639 0.009 1 1185 194 122 VAL HB H 1.873 0.008 1 1186 194 122 VAL HG1 H 0.786 0.005 . 1187 194 122 VAL HG2 H 0.786 0.005 . 1188 194 122 VAL C C 176.715 0.000 1 1189 194 122 VAL CA C 61.372 0.144 1 1190 194 122 VAL CB C 33.088 0.149 1 1191 194 122 VAL CG1 C 22.026 0.105 2 1192 194 122 VAL CG2 C 21.134 0.031 2 1193 194 122 VAL N N 121.638 0.051 1 1194 195 123 THR H H 8.291 0.006 1 1195 195 123 THR HA H 4.154 0.022 1 1196 195 123 THR HB H 4.053 0.001 1 1197 195 123 THR HG2 H 1.183 0.002 . 1198 195 123 THR CA C 63.095 0.165 1 1199 195 123 THR CB C 69.463 0.004 1 1200 195 123 THR CG2 C 21.368 0.026 1 1201 195 123 THR N N 121.841 0.051 1 1202 196 124 GLY H H 8.331 0.015 1 1203 196 124 GLY HA2 H 4.287 0.169 . 1204 196 124 GLY HA3 H 3.946 0.019 2 1205 196 124 GLY C C 177.152 0.000 1 1206 196 124 GLY CA C 45.385 0.154 1 1207 196 124 GLY N N 112.369 0.190 1 1208 197 125 GLN H H 8.088 0.023 1 1209 197 125 GLN HA H 4.596 0.013 1 1210 197 125 GLN HB2 H 1.704 0.010 . 1211 197 125 GLN HB3 H 1.704 0.010 . 1212 197 125 GLN HE21 H 7.478 0.020 2 1213 197 125 GLN HE22 H 6.792 0.006 2 1214 197 125 GLN HG2 H 2.138 0.021 . 1215 197 125 GLN HG3 H 2.138 0.021 . 1216 197 125 GLN C C 175.365 0.000 1 1217 197 125 GLN CA C 55.665 0.200 1 1218 197 125 GLN CB C 29.972 0.028 1 1219 197 125 GLN CD C 180.647 0.016 1 1220 197 125 GLN CG C 33.842 0.027 1 1221 197 125 GLN N N 120.133 0.152 1 1222 197 125 GLN NE2 N 112.036 0.190 1 1223 198 126 ALA H H 8.271 0.009 1 1224 198 126 ALA HA H 4.449 0.093 1 1225 198 126 ALA HB H 1.312 0.028 . 1226 198 126 ALA CA C 50.612 0.039 1 1227 198 126 ALA CB C 18.267 0.000 1 1228 198 126 ALA N N 127.138 0.045 1 1229 200 128 PRO HA H 4.423 0.009 1 1230 200 128 PRO HB2 H 2.268 0.009 . 1231 200 128 PRO HB3 H 1.926 0.003 2 1232 200 128 PRO HD2 H 3.784 0.008 . 1233 200 128 PRO HD3 H 3.621 0.010 2 1234 200 128 PRO HG2 H 2.013 0.011 . 1235 200 128 PRO HG3 H 2.013 0.011 . 1236 200 128 PRO C C 177.245 0.000 1 1237 200 128 PRO CA C 63.373 0.146 1 1238 200 128 PRO CB C 32.210 0.023 1 1239 200 128 PRO CD C 50.626 0.010 1 1240 200 128 PRO CG C 27.378 0.029 1 1241 201 129 GLY H H 8.064 0.006 1 1242 201 129 GLY HA2 H 4.251 0.082 . 1243 201 129 GLY HA3 H 4.001 0.096 2 1244 201 129 GLY CA C 44.452 0.037 1 1245 201 129 GLY N N 108.770 0.036 1 1246 203 131 PRO C C 176.088 0.000 1 1247 203 131 PRO CA C 62.895 0.000 1 1248 203 131 PRO CB C 31.964 0.000 1 stop_ save_