data_15903 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C backbone and side chain resonance assignment of Rv0008c, an integral membrane protein from Mycobacterium tuberculosis ; _BMRB_accession_number 15903 _BMRB_flat_file_name bmr15903.str _Entry_type original _Submission_date 2008-08-04 _Accession_date 2008-08-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nguyen Hau B. . 2 Cross Timothy A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 454 "13C chemical shifts" 419 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-05 original author . stop_ _Original_release_date 2014-03-05 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 15N and 13C backbone and side chain resonance assignment of Rv0008c, an integral membrane protein from Mycobacterium tuberculosis' _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 Nguyen Hau B. . 2 Cross Timothy A. . stop_ _Journal_abbreviation 'Not known' _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 . loop_ _Keyword 'integral membrane protein' 'Mycobacterium tuberculosis' 'resonance assignment' 'solution NMR' 'structural genomics' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Rv0008c monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rv0008c $Rv0008c 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_Rv0008c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rv0008c _Molecular_mass 15670.8 _Mol_thiol_state 'not present' _Details 'Integral membrane protein from Mycobacterium tuberculosis strain H37Rv' ############################## # Polymer residue sequence # ############################## _Residue_count 169 _Mol_residue_sequence ; MHHHHHHSSGVDLGTENLYF QSNAMSEQVETRLTPRERLT RGLAYSAVGPVDVTRGLLEL GVGLGLQSARSTAAGLRRRY REGRLAREVAAAQETLAQEL TAAQDVVANLPQALQDARTQ RRSKHHLWIFAGIAAAILAG GAVAFSIVRRSSRPEPSPRP PSVEVQPRS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -23 MET 2 -22 HIS 3 -21 HIS 4 -20 HIS 5 -19 HIS 6 -18 HIS 7 -17 HIS 8 -16 SER 9 -15 SER 10 -14 GLY 11 -13 VAL 12 -12 ASP 13 -11 LEU 14 -10 GLY 15 -9 THR 16 -8 GLU 17 -7 ASN 18 -6 LEU 19 -5 TYR 20 -4 PHE 21 -3 GLN 22 -2 SER 23 -1 ASN 24 0 ALA 25 1 MET 26 2 SER 27 3 GLU 28 4 GLN 29 5 VAL 30 6 GLU 31 7 THR 32 8 ARG 33 9 LEU 34 10 THR 35 11 PRO 36 12 ARG 37 13 GLU 38 14 ARG 39 15 LEU 40 16 THR 41 17 ARG 42 18 GLY 43 19 LEU 44 20 ALA 45 21 TYR 46 22 SER 47 23 ALA 48 24 VAL 49 25 GLY 50 26 PRO 51 27 VAL 52 28 ASP 53 29 VAL 54 30 THR 55 31 ARG 56 32 GLY 57 33 LEU 58 34 LEU 59 35 GLU 60 36 LEU 61 37 GLY 62 38 VAL 63 39 GLY 64 40 LEU 65 41 GLY 66 42 LEU 67 43 GLN 68 44 SER 69 45 ALA 70 46 ARG 71 47 SER 72 48 THR 73 49 ALA 74 50 ALA 75 51 GLY 76 52 LEU 77 53 ARG 78 54 ARG 79 55 ARG 80 56 TYR 81 57 ARG 82 58 GLU 83 59 GLY 84 60 ARG 85 61 LEU 86 62 ALA 87 63 ARG 88 64 GLU 89 65 VAL 90 66 ALA 91 67 ALA 92 68 ALA 93 69 GLN 94 70 GLU 95 71 THR 96 72 LEU 97 73 ALA 98 74 GLN 99 75 GLU 100 76 LEU 101 77 THR 102 78 ALA 103 79 ALA 104 80 GLN 105 81 ASP 106 82 VAL 107 83 VAL 108 84 ALA 109 85 ASN 110 86 LEU 111 87 PRO 112 88 GLN 113 89 ALA 114 90 LEU 115 91 GLN 116 92 ASP 117 93 ALA 118 94 ARG 119 95 THR 120 96 GLN 121 97 ARG 122 98 ARG 123 99 SER 124 100 LYS 125 101 HIS 126 102 HIS 127 103 LEU 128 104 TRP 129 105 ILE 130 106 PHE 131 107 ALA 132 108 GLY 133 109 ILE 134 110 ALA 135 111 ALA 136 112 ALA 137 113 ILE 138 114 LEU 139 115 ALA 140 116 GLY 141 117 GLY 142 118 ALA 143 119 VAL 144 120 ALA 145 121 PHE 146 122 SER 147 123 ILE 148 124 VAL 149 125 ARG 150 126 ARG 151 127 SER 152 128 SER 153 129 ARG 154 130 PRO 155 131 GLU 156 132 PRO 157 133 SER 158 134 PRO 159 135 ARG 160 136 PRO 161 137 PRO 162 138 SER 163 139 VAL 164 140 GLU 165 141 VAL 166 142 GLN 167 143 PRO 168 144 ARG 169 145 SER 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 DBJ BAH24310 "hypothetical protein JTY_0008 [Mycobacterium bovis BCG str. Tokyo 172]" 85.21 145 100.00 100.00 3.11e-93 DBJ BAL63830 "hypothetical protein ERDMAN_0012 [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 85.21 145 100.00 100.00 3.11e-93 DBJ BAQ03837 "hypothetical protein KURONO_0015 [Mycobacterium tuberculosis str. Kurono]" 85.21 145 100.00 100.00 3.11e-93 DBJ GAA43814 "hypothetical protein NCGM2209_0414 [Mycobacterium tuberculosis NCGM2209]" 85.21 145 100.00 100.00 3.11e-93 EMBL CAL69992 "Possible membrane protein [Mycobacterium bovis BCG str. Pasteur 1173P2]" 85.21 145 100.00 100.00 3.11e-93 EMBL CAL70022 "Possible membrane protein [Mycobacterium bovis BCG str. Pasteur 1173P2]" 85.21 145 100.00 100.00 3.11e-93 EMBL CCC25082 "putative membrane protein [Mycobacterium africanum GM041182]" 85.21 145 100.00 100.00 3.11e-93 EMBL CCC42348 "putative membrane protein [Mycobacterium canettii CIPT 140010059]" 85.21 145 100.00 100.00 3.11e-93 EMBL CCC62601 "possible membrane protein [Mycobacterium bovis BCG str. Moreau RDJ]" 85.21 145 100.00 100.00 3.11e-93 GB AAK44232 "hypothetical protein MT0010 [Mycobacterium tuberculosis CDC1551]" 85.21 145 100.00 100.00 3.11e-93 GB ABQ71726 "putative membrane protein [Mycobacterium tuberculosis H37Ra]" 85.80 145 100.00 100.00 4.61e-94 GB ABR04351 "hypothetical membrane protein [Mycobacterium tuberculosis F11]" 85.21 145 100.00 100.00 3.11e-93 GB ACT23029 "membrane protein [Mycobacterium tuberculosis KZN 1435]" 85.21 145 100.00 100.00 3.11e-93 GB AEB02137 "membrane protein [Mycobacterium tuberculosis KZN 4207]" 85.21 145 100.00 100.00 3.11e-93 REF NP_214522 "cell wall synthesis protein CwsA [Mycobacterium tuberculosis H37Rv]" 85.80 145 100.00 100.00 4.61e-94 REF NP_853678 "hypothetical protein Mb0008c [Mycobacterium bovis AF2122/97]" 85.21 145 100.00 100.00 3.11e-93 REF WP_003400307 "MULTISPECIES: cell wall synthesis protein CwsA [Mycobacterium]" 85.21 145 100.00 100.00 3.11e-93 REF WP_003900784 "hypothetical protein [Mycobacterium tuberculosis]" 85.21 145 99.31 99.31 2.89e-92 REF WP_003910023 "hypothetical protein [Mycobacterium africanum]" 85.21 145 99.31 99.31 1.01e-91 SP P59977 "RecName: Full=Cell wall synthesis protein CwsA; AltName: Full=Cell wall synthesis and cell shape protein A" 85.21 145 100.00 100.00 3.11e-93 SP P9WJF2 "RecName: Full=Cell wall synthesis protein CwsA; AltName: Full=Cell wall synthesis and cell shape protein A" 85.21 145 100.00 100.00 3.11e-93 SP P9WJF3 "RecName: Full=Cell wall synthesis protein CwsA; AltName: Full=Cell wall synthesis and cell shape protein A" 85.80 145 100.00 100.00 4.61e-94 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 $Rv0008c 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis H37Rv Rv0008c 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 $Rv0008c 'recombinant technology' . Escherichia coli 'BL21(DE3) RP plus' pTBSG1 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 $Rv0008c 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0008c 1 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . 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 . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_MARS _Saveframe_category software _Name MARS _Version . loop_ _Vendor _Address _Electronic_address 'Jung and Zweckstetter' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 720 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _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_2 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HC(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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' 10 . mM pH 4.4 . pH pressure 1 . atm temperature 323 . 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 . . . 1.0 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_ _Software_label $NMRPipe $NMRDraw $SPARKY $MARS stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HNHA' '3D HC(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rv0008c _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 25 MET H H 8.07 0.02 1 2 1 25 MET HA H 4.47 0.02 1 3 1 25 MET HB2 H 2.65 0.02 2 4 1 25 MET HB3 H 2.57 0.02 2 5 1 25 MET C C 176.64 0.4 1 6 1 25 MET CA C 56.34 0.4 1 7 1 25 MET CB C 32.89 0.4 1 8 1 25 MET N N 118.55 0.2 1 9 2 26 SER H H 8.01 0.02 1 10 2 26 SER HA H 4.40 0.02 1 11 2 26 SER HB2 H 3.93 0.02 2 12 2 26 SER HB3 H 3.80 0.02 2 13 2 26 SER C C 174.91 0.4 1 14 2 26 SER CA C 59.35 0.4 1 15 2 26 SER CB C 63.66 0.4 1 16 2 26 SER N N 116.18 0.2 1 17 3 27 GLU H H 8.10 0.02 1 18 3 27 GLU HA H 4.33 0.02 1 19 3 27 GLU HB2 H 2.04 0.02 2 20 3 27 GLU C C 176.71 0.4 1 21 3 27 GLU CA C 57.13 0.4 1 22 3 27 GLU CB C 29.59 0.4 1 23 3 27 GLU CG C 34.90 0.4 1 24 3 27 GLU N N 122.18 0.2 1 25 4 28 GLN H H 8.07 0.02 1 26 4 28 GLN HA H 4.35 0.02 1 27 4 28 GLN HB2 H 2.16 0.02 2 28 4 28 GLN HB3 H 2.06 0.02 2 29 4 28 GLN HG2 H 2.41 0.02 2 30 4 28 GLN C C 177.77 0.4 1 31 4 28 GLN CA C 56.63 0.4 1 32 4 28 GLN CB C 29.31 0.4 1 33 4 28 GLN CG C 33.99 0.4 1 34 4 28 GLN N N 120.76 0.2 1 35 5 29 VAL H H 7.87 0.02 1 36 5 29 VAL HA H 4.07 0.02 1 37 5 29 VAL HB H 2.15 0.02 1 38 5 29 VAL HG1 H 0.98 0.02 2 39 5 29 VAL C C 176.33 0.4 1 40 5 29 VAL CA C 63.39 0.4 1 41 5 29 VAL CB C 32.60 0.4 1 42 5 29 VAL CG1 C 21.14 0.4 2 43 5 29 VAL N N 120.25 0.2 1 44 6 30 GLU H H 8.25 0.02 1 45 6 30 GLU HA H 4.32 0.02 1 46 6 30 GLU HB2 H 2.12 0.02 2 47 6 30 GLU HB3 H 2.07 0.02 2 48 6 30 GLU HG2 H 2.38 0.02 2 49 6 30 GLU C C 176.82 0.4 1 50 6 30 GLU CA C 57.29 0.4 1 51 6 30 GLU CB C 29.61 0.4 1 52 6 30 GLU CG C 34.94 0.4 1 53 6 30 GLU N N 122.75 0.2 1 54 7 31 THR H H 7.91 0.02 1 55 7 31 THR HA H 4.33 0.02 1 56 7 31 THR HG2 H 1.26 0.02 1 57 7 31 THR C C 174.69 0.4 1 58 7 31 THR CA C 62.79 0.4 1 59 7 31 THR CB C 69.60 0.4 1 60 7 31 THR N N 114.63 0.2 1 61 8 32 ARG H H 7.99 0.02 1 62 8 32 ARG HA H 4.41 0.02 1 63 8 32 ARG HB2 H 1.93 0.02 2 64 8 32 ARG HD2 H 3.23 0.02 2 65 8 32 ARG HG2 H 1.68 0.02 2 66 8 32 ARG C C 175.93 0.4 1 67 8 32 ARG CA C 56.32 0.4 1 68 8 32 ARG CB C 30.83 0.4 1 69 8 32 ARG N N 122.73 0.2 1 70 9 33 LEU H H 7.86 0.02 1 71 9 33 LEU HA H 4.50 0.02 1 72 9 33 LEU HB2 H 1.44 0.02 2 73 9 33 LEU C C 177.09 0.4 1 74 9 33 LEU CA C 54.93 0.4 1 75 9 33 LEU CB C 43.12 0.4 1 76 9 33 LEU N N 122.06 0.2 1 77 10 34 THR H H 8.06 0.02 1 78 10 34 THR HA H 4.46 0.02 1 79 10 34 THR CA C 60.43 0.4 1 80 10 34 THR CB C 68.93 0.4 1 81 10 34 THR N N 115.51 0.2 1 82 11 35 PRO HA H 4.84 0.02 1 83 11 35 PRO HB2 H 2.43 0.02 2 84 11 35 PRO HB3 H 2.14 0.02 2 85 11 35 PRO HG2 H 1.99 0.02 2 86 11 35 PRO C C 176.04 0.4 1 87 11 35 PRO CA C 62.70 0.4 1 88 11 35 PRO CB C 34.39 0.4 1 89 12 36 ARG H H 8.30 0.02 1 90 12 36 ARG HB2 H 2.45 0.02 2 91 12 36 ARG HD2 H 3.24 0.02 2 92 12 36 ARG C C 176.40 0.4 1 93 12 36 ARG CA C 56.80 0.4 1 94 12 36 ARG CB C 30.54 0.4 1 95 12 36 ARG N N 117.87 0.2 1 96 13 37 GLU H H 8.05 0.02 1 97 13 37 GLU CA C 56.82 0.4 1 98 13 37 GLU CB C 29.02 0.4 1 99 13 37 GLU N N 121.03 0.2 1 100 14 38 ARG HA H 4.12 0.02 1 101 14 38 ARG HB2 H 1.91 0.02 2 102 14 38 ARG HG2 H 1.65 0.02 2 103 14 38 ARG C C 177.69 0.4 1 104 14 38 ARG CA C 58.49 0.4 1 105 14 38 ARG CB C 30.81 0.4 1 106 15 39 LEU H H 8.01 0.02 1 107 15 39 LEU HA H 4.25 0.02 1 108 15 39 LEU HB2 H 1.79 0.02 2 109 15 39 LEU HB3 H 1.75 0.02 2 110 15 39 LEU HD1 H 0.95 0.02 2 111 15 39 LEU C C 177.49 0.4 1 112 15 39 LEU CA C 57.05 0.4 1 113 15 39 LEU CB C 42.36 0.4 1 114 15 39 LEU CG C 27.15 0.4 1 115 15 39 LEU N N 120.55 0.2 1 116 16 40 THR H H 7.78 0.02 1 117 16 40 THR HA H 4.15 0.02 1 118 16 40 THR HB H 4.17 0.02 1 119 16 40 THR HG2 H 1.27 0.02 1 120 16 40 THR C C 175.75 0.4 1 121 16 40 THR CA C 64.06 0.4 1 122 16 40 THR CB C 69.28 0.4 1 123 16 40 THR N N 111.87 0.2 1 124 17 41 ARG H H 7.99 0.02 1 125 17 41 ARG HA H 4.24 0.02 1 126 17 41 ARG HB2 H 1.93 0.02 2 127 17 41 ARG HB3 H 1.79 0.02 2 128 17 41 ARG HD2 H 3.19 0.02 2 129 17 41 ARG HG2 H 1.71 0.02 2 130 17 41 ARG C C 177.44 0.4 1 131 17 41 ARG CA C 57.90 0.4 1 132 17 41 ARG CB C 30.33 0.4 1 133 17 41 ARG N N 121.75 0.2 1 134 18 42 GLY H H 8.07 0.02 1 135 18 42 GLY HA2 H 3.99 0.02 2 136 18 42 GLY HA3 H 3.82 0.02 2 137 18 42 GLY C C 174.50 0.4 1 138 18 42 GLY CA C 46.33 0.4 1 139 18 42 GLY N N 108.05 0.2 1 140 19 43 LEU H H 7.86 0.02 1 141 19 43 LEU HA H 4.30 0.02 1 142 19 43 LEU HB2 H 1.62 0.02 2 143 19 43 LEU HD1 H 0.94 0.02 2 144 19 43 LEU C C 177.15 0.4 1 145 19 43 LEU CA C 56.02 0.4 1 146 19 43 LEU CB C 42.45 0.4 1 147 19 43 LEU CG C 27.20 0.4 1 148 19 43 LEU N N 121.44 0.2 1 149 20 44 ALA H H 7.85 0.02 1 150 20 44 ALA HA H 4.28 0.02 1 151 20 44 ALA HB H 1.39 0.02 1 152 20 44 ALA C C 177.65 0.4 1 153 20 44 ALA CA C 53.28 0.4 1 154 20 44 ALA CB C 19.02 0.4 1 155 20 44 ALA N N 122.73 0.2 1 156 21 45 TYR H H 7.83 0.02 1 157 21 45 TYR HA H 4.49 0.02 1 158 21 45 TYR HB2 H 3.14 0.02 2 159 21 45 TYR HB3 H 3.04 0.02 2 160 21 45 TYR C C 176.05 0.4 1 161 21 45 TYR CA C 58.81 0.4 1 162 21 45 TYR CB C 38.69 0.4 1 163 21 45 TYR N N 118.19 0.2 1 164 22 46 SER H H 7.82 0.02 1 165 22 46 SER HA H 4.37 0.02 1 166 22 46 SER HB2 H 3.94 0.02 2 167 22 46 SER HB3 H 3.90 0.02 2 168 22 46 SER C C 174.05 0.4 1 169 22 46 SER CA C 59.17 0.4 1 170 22 46 SER CB C 63.97 0.4 1 171 22 46 SER N N 115.41 0.2 1 172 23 47 ALA H H 7.93 0.02 1 173 23 47 ALA HA H 4.39 0.02 1 174 23 47 ALA HB H 1.47 0.02 1 175 23 47 ALA C C 177.07 0.4 1 176 23 47 ALA CA C 52.96 0.4 1 177 23 47 ALA CB C 19.45 0.4 1 178 23 47 ALA N N 124.47 0.2 1 179 24 48 VAL H H 7.60 0.02 1 180 24 48 VAL HA H 4.22 0.02 1 181 24 48 VAL HB H 2.18 0.02 1 182 24 48 VAL HG1 H 0.98 0.02 2 183 24 48 VAL C C 175.53 0.4 1 184 24 48 VAL CA C 62.14 0.4 1 185 24 48 VAL CB C 33.04 0.4 1 186 24 48 VAL CG1 C 21.73 0.4 2 187 24 48 VAL N N 115.87 0.2 1 188 25 49 GLY H H 8.15 0.02 1 189 25 49 GLY C C 172.08 0.4 1 190 25 49 GLY CA C 44.89 0.4 1 191 25 49 GLY N N 111.05 0.2 1 192 26 50 PRO HA H 4.41 0.02 1 193 26 50 PRO HB2 H 2.38 0.02 2 194 26 50 PRO HB3 H 2.26 0.02 2 195 26 50 PRO HG2 H 2.13 0.02 2 196 26 50 PRO HG3 H 2.05 0.02 2 197 26 50 PRO C C 177.47 0.4 1 198 26 50 PRO CA C 64.13 0.4 1 199 26 50 PRO CB C 32.12 0.4 1 200 26 50 PRO CD C 56.18 0.4 1 201 26 50 PRO CG C 27.32 0.4 1 202 27 51 VAL H H 8.10 0.02 1 203 27 51 VAL HA H 4.03 0.02 1 204 27 51 VAL HB H 2.13 0.02 1 205 27 51 VAL HG1 H 0.97 0.02 2 206 27 51 VAL C C 175.81 0.4 1 207 27 51 VAL CA C 63.58 0.4 1 208 27 51 VAL CB C 32.54 0.4 1 209 27 51 VAL N N 119.68 0.2 1 210 28 52 ASP H H 8.01 0.02 1 211 28 52 ASP HA H 4.69 0.02 1 212 28 52 ASP HB2 H 2.84 0.02 2 213 28 52 ASP HB3 H 2.78 0.02 2 214 28 52 ASP C C 177.35 0.4 1 215 28 52 ASP CA C 54.85 0.4 1 216 28 52 ASP CB C 40.74 0.4 1 217 28 52 ASP N N 122.76 0.2 1 218 29 53 VAL H H 8.09 0.02 1 219 29 53 VAL HA H 3.82 0.02 1 220 29 53 VAL HB H 2.21 0.02 1 221 29 53 VAL HG1 H 1.06 0.02 2 222 29 53 VAL HG2 H 0.99 0.02 2 223 29 53 VAL C C 176.73 0.4 1 224 29 53 VAL CA C 65.49 0.4 1 225 29 53 VAL CB C 31.92 0.4 1 226 29 53 VAL N N 121.16 0.2 1 227 30 54 THR H H 7.95 0.02 1 228 30 54 THR HA H 3.95 0.02 1 229 30 54 THR C C 175.95 0.4 1 230 30 54 THR CA C 66.15 0.4 1 231 30 54 THR CB C 68.45 0.4 1 232 30 54 THR N N 114.84 0.2 1 233 31 55 ARG H H 8.00 0.02 1 234 31 55 ARG HA H 4.06 0.02 1 235 31 55 ARG HB2 H 1.93 0.02 2 236 31 55 ARG HD2 H 3.28 0.02 2 237 31 55 ARG HG2 H 1.68 0.02 2 238 31 55 ARG C C 178.43 0.4 1 239 31 55 ARG CA C 59.31 0.4 1 240 31 55 ARG CB C 29.95 0.4 1 241 31 55 ARG N N 121.39 0.2 1 242 32 56 GLY H H 8.08 0.02 1 243 32 56 GLY HA2 H 3.79 0.02 2 244 32 56 GLY C C 175.26 0.4 1 245 32 56 GLY CA C 47.41 0.4 1 246 32 56 GLY N N 107.17 0.2 1 247 33 57 LEU H H 8.10 0.02 1 248 33 57 LEU HA H 4.16 0.02 1 249 33 57 LEU HB2 H 1.93 0.02 2 250 33 57 LEU HB3 H 1.58 0.02 2 251 33 57 LEU HD1 H 0.92 0.02 2 252 33 57 LEU C C 178.61 0.4 1 253 33 57 LEU CA C 58.02 0.4 1 254 33 57 LEU CB C 42.04 0.4 1 255 33 57 LEU N N 121.78 0.2 1 256 34 58 LEU H H 7.92 0.02 1 257 34 58 LEU HA H 4.12 0.02 1 258 34 58 LEU HB2 H 1.87 0.02 2 259 34 58 LEU HB3 H 1.70 0.02 2 260 34 58 LEU HD1 H 0.95 0.02 2 261 34 58 LEU HD2 H 0.86 0.02 2 262 34 58 LEU C C 173.93 0.4 1 263 34 58 LEU CA C 58.08 0.4 1 264 34 58 LEU CB C 41.74 0.4 1 265 34 58 LEU N N 118.91 0.2 1 266 35 59 GLU H H 7.99 0.02 1 267 35 59 GLU HA H 4.08 0.02 1 268 35 59 GLU HB2 H 2.13 0.02 2 269 35 59 GLU HB3 H 2.02 0.02 2 270 35 59 GLU HG2 H 2.38 0.02 2 271 35 59 GLU C C 178.61 0.4 1 272 35 59 GLU CA C 58.72 0.4 1 273 35 59 GLU CB C 28.61 0.4 1 274 35 59 GLU N N 118.18 0.2 1 275 36 60 LEU H H 8.08 0.02 1 276 36 60 LEU HA H 4.22 0.02 1 277 36 60 LEU HB2 H 1.92 0.02 2 278 36 60 LEU HB3 H 1.75 0.02 2 279 36 60 LEU HD1 H 0.95 0.02 2 280 36 60 LEU C C 178.27 0.4 1 281 36 60 LEU CA C 57.32 0.4 1 282 36 60 LEU CB C 42.51 0.4 1 283 36 60 LEU N N 120.84 0.2 1 284 37 61 GLY H H 8.18 0.02 1 285 37 61 GLY HA2 H 3.82 0.02 2 286 37 61 GLY HA3 H 3.82 0.02 2 287 37 61 GLY C C 174.88 0.4 1 288 37 61 GLY CA C 47.40 0.4 1 289 37 61 GLY N N 105.87 0.2 1 290 38 62 VAL H H 7.97 0.02 1 291 38 62 VAL HA H 3.95 0.02 1 292 38 62 VAL HB H 2.21 0.02 1 293 38 62 VAL HG1 H 1.09 0.02 2 294 38 62 VAL HG2 H 1.01 0.02 2 295 38 62 VAL C C 177.84 0.4 1 296 38 62 VAL CA C 64.99 0.4 1 297 38 62 VAL CB C 32.02 0.4 1 298 38 62 VAL N N 119.85 0.2 1 299 39 63 GLY H H 8.17 0.02 1 300 39 63 GLY HA2 H 3.95 0.02 2 301 39 63 GLY C C 174.89 0.4 1 302 39 63 GLY CA C 46.58 0.4 1 303 39 63 GLY N N 109.61 0.2 1 304 40 64 LEU H H 7.80 0.02 1 305 40 64 LEU HA H 4.35 0.02 1 306 40 64 LEU HB2 H 1.85 0.02 2 307 40 64 LEU HB3 H 1.66 0.02 2 308 40 64 LEU HD1 H 0.94 0.02 2 309 40 64 LEU C C 177.51 0.4 1 310 40 64 LEU CA C 55.92 0.4 1 311 40 64 LEU CB C 42.76 0.4 1 312 40 64 LEU N N 120.51 0.2 1 313 41 65 GLY H H 7.98 0.02 1 314 41 65 GLY HA2 H 4.02 0.02 2 315 41 65 GLY C C 174.81 0.4 1 316 41 65 GLY CA C 46.31 0.4 1 317 41 65 GLY N N 107.35 0.2 1 318 42 66 LEU H H 8.17 0.02 1 319 42 66 LEU HA H 4.22 0.02 1 320 42 66 LEU HB2 H 1.79 0.02 2 321 42 66 LEU HB3 H 1.69 0.02 2 322 42 66 LEU HD1 H 0.98 0.02 2 323 42 66 LEU C C 177.87 0.4 1 324 42 66 LEU CA C 56.71 0.4 1 325 42 66 LEU CB C 41.89 0.4 1 326 42 66 LEU N N 121.07 0.2 1 327 43 67 GLN H H 8.38 0.02 1 328 43 67 GLN HA H 4.22 0.02 1 329 43 67 GLN HB2 H 2.18 0.02 2 330 43 67 GLN HG2 H 2.48 0.02 2 331 43 67 GLN C C 177.61 0.4 1 332 43 67 GLN CA C 58.35 0.4 1 333 43 67 GLN CB C 28.78 0.4 1 334 43 67 GLN CG C 33.88 0.4 1 335 43 67 GLN N N 119.25 0.2 1 336 44 68 SER H H 8.07 0.02 1 337 44 68 SER HA H 4.53 0.02 1 338 44 68 SER HB2 H 4.04 0.02 2 339 44 68 SER HB3 H 3.98 0.02 2 340 44 68 SER C C 175.99 0.4 1 341 44 68 SER CA C 59.74 0.4 1 342 44 68 SER CB C 63.22 0.4 1 343 44 68 SER N N 115.05 0.2 1 344 45 69 ALA H H 8.35 0.02 1 345 45 69 ALA HA H 4.20 0.02 1 346 45 69 ALA HB H 1.54 0.02 1 347 45 69 ALA CA C 54.97 0.4 1 348 45 69 ALA CB C 18.70 0.4 1 349 45 69 ALA N N 126.47 0.2 1 350 46 70 ARG H H 8.28 0.02 1 351 46 70 ARG HA H 4.53 0.02 1 352 46 70 ARG HB2 H 1.69 0.02 2 353 46 70 ARG HB3 H 1.60 0.02 2 354 46 70 ARG C C 178.30 0.4 1 355 46 70 ARG CA C 59.64 0.4 1 356 46 70 ARG CB C 30.28 0.4 1 357 46 70 ARG N N 118.20 0.2 1 358 47 71 SER H H 8.12 0.02 1 359 47 71 SER HA H 4.42 0.02 1 360 47 71 SER C C 174.16 0.4 1 361 47 71 SER CA C 60.97 0.4 1 362 47 71 SER CB C 62.88 0.4 1 363 47 71 SER N N 115.56 0.2 1 364 48 72 THR H H 8.10 0.02 1 365 48 72 THR HA H 4.12 0.02 1 366 48 72 THR HG2 H 1.27 0.02 1 367 48 72 THR C C 176.04 0.4 1 368 48 72 THR CA C 66.23 0.4 1 369 48 72 THR CB C 68.54 0.4 1 370 48 72 THR N N 120.64 0.2 1 371 49 73 ALA H H 8.34 0.02 1 372 49 73 ALA HA H 4.05 0.02 1 373 49 73 ALA HB H 1.56 0.02 1 374 49 73 ALA C C 178.54 0.4 1 375 49 73 ALA CA C 55.43 0.4 1 376 49 73 ALA CB C 18.45 0.4 1 377 49 73 ALA N N 124.59 0.2 1 378 50 74 ALA H H 8.05 0.02 1 379 50 74 ALA HA H 4.15 0.02 1 380 50 74 ALA HB H 1.59 0.02 1 381 50 74 ALA C C 180.73 0.4 1 382 50 74 ALA CA C 55.16 0.4 1 383 50 74 ALA CB C 18.46 0.4 1 384 50 74 ALA N N 120.21 0.2 1 385 51 75 GLY H H 8.08 0.02 1 386 51 75 GLY C C 176.33 0.4 1 387 51 75 GLY CA C 46.81 0.4 1 388 51 75 GLY N N 107.30 0.2 1 389 52 76 LEU H H 8.09 0.02 1 390 52 76 LEU CA C 58.01 0.4 1 391 52 76 LEU CB C 42.23 0.4 1 392 52 76 LEU N N 123.56 0.2 1 393 53 77 ARG C C 178.33 0.4 1 394 54 78 ARG H H 8.12 0.02 1 395 54 78 ARG HA H 4.35 0.02 1 396 54 78 ARG HG2 H 1.36 0.02 2 397 54 78 ARG C C 178.00 0.4 1 398 54 78 ARG CA C 59.90 0.4 1 399 54 78 ARG CB C 30.22 0.4 1 400 54 78 ARG N N 119.23 0.2 1 401 55 79 ARG H H 7.82 0.02 1 402 55 79 ARG HA H 4.30 0.02 1 403 55 79 ARG C C 177.97 0.4 1 404 55 79 ARG CA C 59.41 0.4 1 405 55 79 ARG N N 119.31 0.2 1 406 56 80 TYR H H 7.88 0.02 1 407 56 80 TYR HA H 4.46 0.02 1 408 56 80 TYR CA C 58.83 0.4 1 409 56 80 TYR CB C 38.73 0.4 1 410 56 80 TYR N N 118.59 0.2 1 411 57 81 ARG HB2 H 1.92 0.02 2 412 57 81 ARG HD2 H 3.26 0.02 2 413 57 81 ARG HG2 H 1.69 0.02 2 414 57 81 ARG C C 178.60 0.4 1 415 58 82 GLU H H 7.86 0.02 1 416 58 82 GLU C C 177.45 0.4 1 417 58 82 GLU CA C 57.34 0.4 1 418 58 82 GLU N N 120.50 0.2 1 419 59 83 GLY H H 7.91 0.02 1 420 59 83 GLY C C 177.98 0.4 1 421 59 83 GLY CA C 46.26 0.4 1 422 59 83 GLY N N 108.39 0.2 1 423 60 84 ARG HA H 4.07 0.02 1 424 60 84 ARG HB2 H 1.91 0.02 2 425 60 84 ARG HD2 H 3.25 0.02 2 426 60 84 ARG HG2 H 1.69 0.02 2 427 60 84 ARG C C 176.43 0.4 1 428 60 84 ARG CA C 58.76 0.4 1 429 60 84 ARG CB C 30.72 0.4 1 430 61 85 LEU H H 7.87 0.02 1 431 61 85 LEU HA H 4.15 0.02 1 432 61 85 LEU C C 177.86 0.4 1 433 61 85 LEU CA C 58.09 0.4 1 434 61 85 LEU CB C 42.37 0.4 1 435 61 85 LEU N N 120.36 0.2 1 436 62 86 ALA H H 7.98 0.02 1 437 62 86 ALA HA H 4.04 0.02 1 438 62 86 ALA HB H 1.50 0.02 1 439 62 86 ALA C C 180.02 0.4 1 440 62 86 ALA CA C 55.37 0.4 1 441 62 86 ALA CB C 18.56 0.4 1 442 62 86 ALA N N 121.60 0.2 1 443 63 87 ARG H H 7.84 0.02 1 444 63 87 ARG HA H 4.45 0.02 1 445 63 87 ARG HB2 H 2.04 0.02 2 446 63 87 ARG C C 177.62 0.4 1 447 63 87 ARG CA C 58.68 0.4 1 448 63 87 ARG CB C 30.17 0.4 1 449 63 87 ARG N N 117.73 0.2 1 450 64 88 GLU H H 8.18 0.02 1 451 64 88 GLU HA H 4.20 0.02 1 452 64 88 GLU HG2 H 2.37 0.02 2 453 64 88 GLU C C 178.12 0.4 1 454 64 88 GLU CA C 58.22 0.4 1 455 64 88 GLU CB C 30.57 0.4 1 456 64 88 GLU N N 120.09 0.2 1 457 65 89 VAL H H 8.22 0.02 1 458 65 89 VAL HA H 4.78 0.02 1 459 65 89 VAL CA C 66.11 0.4 1 460 65 89 VAL CB C 32.79 0.4 1 461 65 89 VAL N N 119.85 0.2 1 462 66 90 ALA H H 7.81 0.02 1 463 66 90 ALA C C 179.83 0.4 1 464 66 90 ALA CA C 54.89 0.4 1 465 66 90 ALA N N 122.85 0.2 1 466 67 91 ALA H H 7.84 0.02 1 467 67 91 ALA C C 179.97 0.4 1 468 67 91 ALA CA C 54.50 0.4 1 469 67 91 ALA CB C 18.49 0.4 1 470 67 91 ALA N N 121.09 0.2 1 471 68 92 ALA H H 8.11 0.02 1 472 68 92 ALA HA H 4.22 0.02 1 473 68 92 ALA HB H 1.56 0.02 1 474 68 92 ALA C C 178.69 0.4 1 475 68 92 ALA CA C 54.69 0.4 1 476 68 92 ALA N N 122.50 0.2 1 477 69 93 GLN H H 8.26 0.02 1 478 69 93 GLN HA H 4.47 0.02 1 479 69 93 GLN C C 177.49 0.4 1 480 69 93 GLN CA C 59.71 0.4 1 481 69 93 GLN N N 118.24 0.2 1 482 70 94 GLU H H 8.00 0.02 1 483 70 94 GLU HA H 4.22 0.02 1 484 70 94 GLU HG2 H 2.45 0.02 2 485 70 94 GLU C C 178.45 0.4 1 486 70 94 GLU CA C 58.80 0.4 1 487 70 94 GLU CB C 28.99 0.4 1 488 70 94 GLU CG C 34.93 0.4 1 489 70 94 GLU N N 119.40 0.2 1 490 71 95 THR H H 7.92 0.02 1 491 71 95 THR HA H 4.55 0.02 1 492 71 95 THR CA C 66.16 0.4 1 493 71 95 THR N N 116.92 0.2 1 494 72 96 LEU H H 8.27 0.02 1 495 72 96 LEU HA H 4.48 0.02 1 496 72 96 LEU HB2 H 1.83 0.02 2 497 72 96 LEU C C 178.11 0.4 1 498 72 96 LEU CA C 58.16 0.4 1 499 72 96 LEU CB C 41.77 0.4 1 500 72 96 LEU N N 122.17 0.2 1 501 73 97 ALA H H 8.14 0.02 1 502 73 97 ALA HA H 4.05 0.02 1 503 73 97 ALA HB H 1.60 0.02 1 504 73 97 ALA C C 180.23 0.4 1 505 73 97 ALA CA C 55.71 0.4 1 506 73 97 ALA CB C 18.36 0.4 1 507 73 97 ALA N N 120.84 0.2 1 508 74 98 GLN H H 7.83 0.02 1 509 74 98 GLN HA H 4.20 0.02 1 510 74 98 GLN C C 178.76 0.4 1 511 74 98 GLN CA C 58.56 0.4 1 512 74 98 GLN CB C 28.69 0.4 1 513 74 98 GLN N N 117.03 0.2 1 514 75 99 GLU H H 8.06 0.02 1 515 75 99 GLU HA H 4.17 0.02 1 516 75 99 GLU C C 177.60 0.4 1 517 75 99 GLU CA C 57.79 0.4 1 518 75 99 GLU CB C 28.39 0.4 1 519 75 99 GLU N N 119.30 0.2 1 520 76 100 LEU H H 8.14 0.02 1 521 76 100 LEU HA H 4.17 0.02 1 522 76 100 LEU HB2 H 1.89 0.02 2 523 76 100 LEU HD1 H 0.93 0.02 2 524 76 100 LEU C C 178.59 0.4 1 525 76 100 LEU CA C 57.70 0.4 1 526 76 100 LEU CB C 41.76 0.4 1 527 76 100 LEU N N 119.35 0.2 1 528 77 101 THR H H 7.76 0.02 1 529 77 101 THR HA H 4.08 0.02 1 530 77 101 THR HB H 4.09 0.02 1 531 77 101 THR HG2 H 1.33 0.02 1 532 77 101 THR C C 176.04 0.4 1 533 77 101 THR CA C 65.81 0.4 1 534 77 101 THR CB C 68.80 0.4 1 535 77 101 THR N N 114.35 0.2 1 536 78 102 ALA H H 7.70 0.02 1 537 78 102 ALA HA H 4.33 0.02 1 538 78 102 ALA HB H 1.57 0.02 1 539 78 102 ALA C C 179.10 0.4 1 540 78 102 ALA CA C 54.35 0.4 1 541 78 102 ALA CB C 18.62 0.4 1 542 78 102 ALA N N 124.66 0.2 1 543 79 103 ALA H H 8.02 0.02 1 544 79 103 ALA HA H 4.19 0.02 1 545 79 103 ALA HB H 1.53 0.02 1 546 79 103 ALA C C 178.47 0.4 1 547 79 103 ALA CA C 54.26 0.4 1 548 79 103 ALA CB C 18.65 0.4 1 549 79 103 ALA N N 120.44 0.2 1 550 80 104 GLN H H 8.00 0.02 1 551 80 104 GLN HA H 4.02 0.02 1 552 80 104 GLN HG2 H 2.50 0.02 2 553 80 104 GLN HG3 H 2.42 0.02 2 554 80 104 GLN C C 177.15 0.4 1 555 80 104 GLN CA C 59.01 0.4 1 556 80 104 GLN CB C 28.93 0.4 1 557 80 104 GLN N N 117.72 0.2 1 558 81 105 ASP H H 7.96 0.02 1 559 81 105 ASP HA H 4.56 0.02 1 560 81 105 ASP HB2 H 2.86 0.02 2 561 81 105 ASP C C 177.41 0.4 1 562 81 105 ASP CA C 56.04 0.4 1 563 81 105 ASP CB C 39.72 0.4 1 564 81 105 ASP N N 118.67 0.2 1 565 82 106 VAL H H 7.68 0.02 1 566 82 106 VAL HA H 3.94 0.02 1 567 82 106 VAL HB H 1.11 0.02 1 568 82 106 VAL C C 177.58 0.4 1 569 82 106 VAL CA C 65.28 0.4 1 570 82 106 VAL CB C 32.14 0.4 1 571 82 106 VAL N N 119.18 0.2 1 572 83 107 VAL H H 7.76 0.02 1 573 83 107 VAL HA H 3.98 0.02 1 574 83 107 VAL C C 176.77 0.4 1 575 83 107 VAL CA C 65.17 0.4 1 576 83 107 VAL CB C 31.80 0.4 1 577 83 107 VAL N N 117.76 0.2 1 578 84 108 ALA H H 7.84 0.02 1 579 84 108 ALA HA H 4.21 0.02 1 580 84 108 ALA HB H 1.53 0.02 1 581 84 108 ALA C C 177.93 0.4 1 582 84 108 ALA CA C 54.23 0.4 1 583 84 108 ALA CB C 18.97 0.4 1 584 84 108 ALA N N 121.45 0.2 1 585 85 109 ASN H H 7.57 0.02 1 586 85 109 ASN HA H 4.94 0.02 1 587 85 109 ASN HB2 H 2.76 0.02 2 588 85 109 ASN CA C 53.21 0.4 1 589 85 109 ASN CB C 39.98 0.4 1 590 85 109 ASN N N 114.39 0.2 1 591 86 110 LEU H H 7.83 0.02 1 592 86 110 LEU CA C 57.61 0.4 1 593 86 110 LEU CB C 39.96 0.4 1 594 86 110 LEU N N 122.69 0.2 1 595 88 112 GLN HA H 4.10 0.02 1 596 88 112 GLN HG2 H 2.48 0.02 2 597 88 112 GLN C C 177.43 0.4 1 598 88 112 GLN CA C 58.28 0.4 1 599 89 113 ALA H H 8.09 0.02 1 600 89 113 ALA HA H 4.28 0.02 1 601 89 113 ALA HB H 1.52 0.02 1 602 89 113 ALA C C 179.39 0.4 1 603 89 113 ALA CA C 54.53 0.4 1 604 89 113 ALA CB C 18.74 0.4 1 605 89 113 ALA N N 122.73 0.2 1 606 90 114 LEU H H 7.91 0.02 1 607 90 114 LEU HA H 4.23 0.02 1 608 90 114 LEU C C 177.85 0.4 1 609 90 114 LEU CA C 56.71 0.4 1 610 90 114 LEU CB C 42.03 0.4 1 611 90 114 LEU N N 117.45 0.2 1 612 91 115 GLN H H 7.70 0.02 1 613 91 115 GLN HA H 4.20 0.02 1 614 91 115 GLN HB2 H 2.10 0.02 2 615 91 115 GLN HG2 H 2.44 0.02 2 616 91 115 GLN C C 177.69 0.4 1 617 91 115 GLN CA C 57.96 0.4 1 618 91 115 GLN CB C 28.98 0.4 1 619 91 115 GLN N N 119.00 0.2 1 620 92 116 ASP H H 8.25 0.02 1 621 92 116 ASP HA H 4.55 0.02 1 622 92 116 ASP HB2 H 2.80 0.02 2 623 92 116 ASP C C 177.17 0.4 1 624 92 116 ASP CA C 55.71 0.4 1 625 92 116 ASP CB C 40.52 0.4 1 626 92 116 ASP N N 120.79 0.2 1 627 93 117 ALA H H 7.96 0.02 1 628 93 117 ALA HA H 4.23 0.02 1 629 93 117 ALA HB H 1.52 0.02 1 630 93 117 ALA C C 178.65 0.4 1 631 93 117 ALA CA C 54.17 0.4 1 632 93 117 ALA CB C 18.76 0.4 1 633 93 117 ALA N N 123.48 0.2 1 634 94 118 ARG H H 7.94 0.02 1 635 94 118 ARG HA H 4.24 0.02 1 636 94 118 ARG C C 177.42 0.4 1 637 94 118 ARG CA C 57.85 0.4 1 638 94 118 ARG CB C 30.64 0.4 1 639 94 118 ARG N N 117.10 0.2 1 640 95 119 THR H H 7.80 0.02 1 641 95 119 THR HA H 4.29 0.02 1 642 95 119 THR HG2 H 1.28 0.02 1 643 95 119 THR C C 175.16 0.4 1 644 95 119 THR CA C 63.17 0.4 1 645 95 119 THR CB C 69.56 0.4 1 646 95 119 THR N N 113.19 0.2 1 647 96 120 GLN H H 8.03 0.02 1 648 96 120 GLN HA H 4.26 0.02 1 649 96 120 GLN C C 176.36 0.4 1 650 96 120 GLN CA C 56.64 0.4 1 651 96 120 GLN CB C 29.07 0.4 1 652 96 120 GLN N N 122.01 0.2 1 653 98 122 ARG HB2 H 1.83 0.02 2 654 98 122 ARG HB3 H 1.68 0.02 2 655 98 122 ARG HD2 H 3.23 0.02 2 656 98 122 ARG HG3 H 1.47 0.02 2 657 98 122 ARG C C 176.40 0.4 1 658 98 122 ARG CA C 56.42 0.4 1 659 98 122 ARG CB C 30.86 0.4 1 660 99 123 SER H H 8.13 0.02 1 661 99 123 SER HA H 4.46 0.02 1 662 99 123 SER HB2 H 3.95 0.02 2 663 99 123 SER HB3 H 3.85 0.02 2 664 99 123 SER C C 175.02 0.4 1 665 99 123 SER CA C 58.68 0.4 1 666 99 123 SER CB C 64.00 0.4 1 667 99 123 SER N N 116.39 0.2 1 668 100 124 LYS H H 8.29 0.02 1 669 100 124 LYS HA H 4.25 0.02 1 670 100 124 LYS HB2 H 1.74 0.02 2 671 100 124 LYS C C 176.70 0.4 1 672 100 124 LYS CA C 57.19 0.4 1 673 100 124 LYS CB C 32.61 0.4 1 674 100 124 LYS N N 123.46 0.2 1 675 101 125 HIS H H 8.20 0.02 1 676 101 125 HIS HA H 4.62 0.02 1 677 101 125 HIS CA C 56.70 0.4 1 678 101 125 HIS CB C 29.20 0.4 1 679 101 125 HIS N N 117.84 0.2 1 680 102 126 HIS HB2 H 3.68 0.02 2 681 102 126 HIS C C 175.68 0.4 1 682 102 126 HIS CA C 57.24 0.4 1 683 103 127 LEU H H 8.19 0.02 1 684 103 127 LEU HA H 4.53 0.02 1 685 103 127 LEU C C 178.19 0.4 1 686 103 127 LEU CA C 58.30 0.4 1 687 103 127 LEU N N 121.08 0.2 1 688 104 128 TRP H H 8.02 0.02 1 689 104 128 TRP HA H 4.47 0.02 1 690 104 128 TRP HB2 H 3.43 0.02 2 691 104 128 TRP C C 178.06 0.4 1 692 104 128 TRP CA C 60.12 0.4 1 693 104 128 TRP CB C 29.11 0.4 1 694 104 128 TRP N N 117.99 0.2 1 695 105 129 ILE H H 7.44 0.02 1 696 105 129 ILE HA H 3.73 0.02 1 697 105 129 ILE HB H 1.48 0.02 1 698 105 129 ILE C C 177.20 0.4 1 699 105 129 ILE CA C 64.87 0.4 1 700 105 129 ILE CB C 37.50 0.4 1 701 105 129 ILE N N 118.52 0.2 1 702 106 130 PHE H H 7.58 0.02 1 703 106 130 PHE HA H 4.29 0.02 1 704 106 130 PHE HB2 H 3.20 0.02 2 705 106 130 PHE C C 177.05 0.4 1 706 106 130 PHE CA C 60.95 0.4 1 707 106 130 PHE CB C 38.66 0.4 1 708 106 130 PHE N N 118.51 0.2 1 709 107 131 ALA H H 8.29 0.02 1 710 107 131 ALA HA H 4.02 0.02 1 711 107 131 ALA HB H 1.55 0.02 1 712 107 131 ALA C C 178.60 0.4 1 713 107 131 ALA CA C 55.41 0.4 1 714 107 131 ALA CB C 18.39 0.4 1 715 107 131 ALA N N 120.55 0.2 1 716 108 132 GLY H H 8.22 0.02 1 717 108 132 GLY C C 174.35 0.4 1 718 108 132 GLY CA C 47.74 0.4 1 719 108 132 GLY N N 104.91 0.2 1 720 109 133 ILE H H 8.08 0.02 1 721 109 133 ILE HA H 4.26 0.02 1 722 109 133 ILE HB H 2.35 0.02 1 723 109 133 ILE HG12 H 2.08 0.02 2 724 109 133 ILE HG2 H 0.94 0.02 1 725 109 133 ILE C C 177.13 0.4 1 726 109 133 ILE CA C 65.49 0.4 1 727 109 133 ILE N N 120.84 0.2 1 728 110 134 ALA H H 8.17 0.02 1 729 110 134 ALA HA H 4.74 0.02 1 730 110 134 ALA HB H 1.39 0.02 1 731 110 134 ALA C C 178.53 0.4 1 732 110 134 ALA CA C 55.62 0.4 1 733 110 134 ALA CB C 17.76 0.4 1 734 110 134 ALA N N 121.12 0.2 1 735 111 135 ALA H H 8.29 0.02 1 736 111 135 ALA HA H 3.92 0.02 1 737 111 135 ALA HB H 1.50 0.02 1 738 111 135 ALA C C 178.33 0.4 1 739 111 135 ALA CA C 55.52 0.4 1 740 111 135 ALA CB C 17.94 0.4 1 741 111 135 ALA N N 118.42 0.2 1 742 112 136 ALA H H 7.98 0.02 1 743 112 136 ALA HA H 3.96 0.02 1 744 112 136 ALA HB H 1.48 0.02 1 745 112 136 ALA C C 179.16 0.4 1 746 112 136 ALA CA C 55.52 0.4 1 747 112 136 ALA CB C 17.90 0.4 1 748 112 136 ALA N N 119.56 0.2 1 749 113 137 ILE H H 8.04 0.02 1 750 113 137 ILE HA H 4.20 0.02 1 751 113 137 ILE CA C 65.07 0.4 1 752 113 137 ILE N N 117.55 0.2 1 753 114 138 LEU H H 8.13 0.02 1 754 114 138 LEU HA H 4.02 0.02 1 755 114 138 LEU HB2 H 1.89 0.02 2 756 114 138 LEU HD1 H 0.83 0.02 2 757 114 138 LEU HG H 1.46 0.02 1 758 114 138 LEU C C 178.22 0.4 1 759 114 138 LEU CA C 58.40 0.4 1 760 114 138 LEU CB C 41.85 0.4 1 761 114 138 LEU N N 120.13 0.2 1 762 115 139 ALA H H 8.53 0.02 1 763 115 139 ALA HA H 4.03 0.02 1 764 115 139 ALA HB H 1.44 0.02 1 765 115 139 ALA C C 179.38 0.4 1 766 115 139 ALA CA C 55.39 0.4 1 767 115 139 ALA CB C 18.10 0.4 1 768 115 139 ALA N N 120.31 0.2 1 769 116 140 GLY H H 8.63 0.02 1 770 116 140 GLY HA2 H 3.63 0.02 2 771 116 140 GLY C C 175.58 0.4 1 772 116 140 GLY CA C 47.59 0.4 1 773 116 140 GLY N N 105.42 0.2 1 774 117 141 GLY H H 8.80 0.02 1 775 117 141 GLY HA2 H 3.78 0.02 2 776 117 141 GLY C C 174.52 0.4 1 777 117 141 GLY CA C 47.60 0.4 1 778 117 141 GLY N N 110.05 0.2 1 779 118 142 ALA H H 8.40 0.02 1 780 118 142 ALA HA H 4.16 0.02 1 781 118 142 ALA HB H 1.60 0.02 1 782 118 142 ALA C C 180.13 0.4 1 783 118 142 ALA CA C 55.71 0.4 1 784 118 142 ALA CB C 18.35 0.4 1 785 118 142 ALA N N 124.44 0.2 1 786 119 143 VAL H H 8.21 0.02 1 787 119 143 VAL HA H 3.71 0.02 1 788 119 143 VAL C C 178.12 0.4 1 789 119 143 VAL CA C 66.81 0.4 1 790 119 143 VAL CB C 31.56 0.4 1 791 119 143 VAL N N 119.01 0.2 1 792 120 144 ALA H H 8.60 0.02 1 793 120 144 ALA HA H 4.01 0.02 1 794 120 144 ALA HB H 1.52 0.02 1 795 120 144 ALA C C 178.79 0.4 1 796 120 144 ALA CA C 55.92 0.4 1 797 120 144 ALA CB C 18.41 0.4 1 798 120 144 ALA N N 122.71 0.2 1 799 121 145 PHE H H 8.64 0.02 1 800 121 145 PHE HA H 4.21 0.02 1 801 121 145 PHE HB2 H 3.31 0.02 2 802 121 145 PHE HB3 H 3.22 0.02 2 803 121 145 PHE C C 176.63 0.4 1 804 121 145 PHE CA C 61.18 0.4 1 805 121 145 PHE CB C 39.52 0.4 1 806 121 145 PHE N N 116.73 0.2 1 807 122 146 SER H H 7.93 0.02 1 808 122 146 SER HA H 4.14 0.02 1 809 122 146 SER C C 176.07 0.4 1 810 122 146 SER CA C 61.91 0.4 1 811 122 146 SER CB C 63.34 0.4 1 812 122 146 SER N N 114.03 0.2 1 813 123 147 ILE H H 7.97 0.02 1 814 123 147 ILE HA H 3.90 0.02 1 815 123 147 ILE C C 178.13 0.4 1 816 123 147 ILE CA C 64.36 0.4 1 817 123 147 ILE CB C 38.38 0.4 1 818 123 147 ILE N N 120.57 0.2 1 819 124 148 VAL H H 8.04 0.02 1 820 124 148 VAL HA H 4.11 0.02 1 821 124 148 VAL HB H 1.69 0.02 1 822 124 148 VAL C C 177.61 0.4 1 823 124 148 VAL CA C 65.22 0.4 1 824 124 148 VAL CB C 31.93 0.4 1 825 124 148 VAL N N 119.32 0.2 1 826 125 149 ARG H H 7.94 0.02 1 827 125 149 ARG HA H 4.19 0.02 1 828 125 149 ARG HB2 H 1.71 0.02 2 829 125 149 ARG HD2 H 3.04 0.02 2 830 125 149 ARG HG2 H 1.49 0.02 2 831 125 149 ARG C C 177.09 0.4 1 832 125 149 ARG CA C 57.25 0.4 1 833 125 149 ARG CB C 30.02 0.4 1 834 125 149 ARG N N 120.14 0.2 1 835 126 150 ARG H H 7.68 0.02 1 836 126 150 ARG HA H 4.32 0.02 1 837 126 150 ARG HB2 H 1.98 0.02 2 838 126 150 ARG HB3 H 1.93 0.02 2 839 126 150 ARG HD2 H 3.25 0.02 2 840 126 150 ARG HG2 H 1.78 0.02 2 841 126 150 ARG C C 176.80 0.4 1 842 126 150 ARG CA C 57.18 0.4 1 843 126 150 ARG CB C 30.59 0.4 1 844 126 150 ARG CD C 43.73 0.4 1 845 126 150 ARG CG C 27.36 0.4 1 846 126 150 ARG N N 119.78 0.2 1 847 127 151 SER H H 7.90 0.02 1 848 127 151 SER HA H 4.50 0.02 1 849 127 151 SER HB2 H 3.97 0.02 2 850 127 151 SER C C 174.42 0.4 1 851 127 151 SER CA C 59.04 0.4 1 852 127 151 SER CB C 63.96 0.4 1 853 127 151 SER N N 115.72 0.2 1 854 128 152 SER H H 7.92 0.02 1 855 128 152 SER HA H 4.52 0.02 1 856 128 152 SER HB2 H 3.92 0.02 2 857 128 152 SER C C 173.88 0.4 1 858 128 152 SER CA C 58.49 0.4 1 859 128 152 SER CB C 63.98 0.4 1 860 128 152 SER N N 117.59 0.2 1 861 129 153 ARG H H 8.01 0.02 1 862 129 153 ARG HA H 4.65 0.02 1 863 129 153 ARG C C 173.95 0.4 1 864 129 153 ARG CA C 54.00 0.4 1 865 129 153 ARG CB C 30.49 0.4 1 866 129 153 ARG N N 123.97 0.2 1 867 130 154 PRO HA H 4.48 0.02 1 868 130 154 PRO HB2 H 2.31 0.02 2 869 130 154 PRO HB3 H 2.05 0.02 2 870 130 154 PRO HD2 H 3.75 0.02 2 871 130 154 PRO HG2 H 1.94 0.02 2 872 130 154 PRO C C 176.52 0.4 1 873 130 154 PRO CA C 63.23 0.4 1 874 130 154 PRO CB C 32.08 0.4 1 875 130 154 PRO CD C 50.71 0.4 1 876 130 154 PRO CG C 27.14 0.4 1 877 131 155 GLU H H 8.10 0.02 1 878 131 155 GLU C C 173.80 0.4 1 879 131 155 GLU CA C 53.84 0.4 1 880 131 155 GLU CB C 30.42 0.4 1 881 131 155 GLU N N 122.68 0.2 1 882 132 156 PRO HA H 4.49 0.02 1 883 132 156 PRO HB2 H 2.31 0.02 2 884 132 156 PRO HB3 H 2.05 0.02 2 885 132 156 PRO HD2 H 3.83 0.02 2 886 132 156 PRO HD3 H 3.74 0.02 2 887 132 156 PRO HG2 H 1.96 0.02 2 888 132 156 PRO C C 176.60 0.4 1 889 132 156 PRO CA C 63.12 0.4 1 890 132 156 PRO CB C 32.09 0.4 1 891 132 156 PRO CD C 50.67 0.4 1 892 132 156 PRO CG C 27.14 0.4 1 893 133 157 SER H H 8.13 0.02 1 894 133 157 SER HA H 4.74 0.02 1 895 133 157 SER C C 176.64 0.4 1 896 133 157 SER CA C 56.42 0.4 1 897 133 157 SER CB C 63.50 0.4 1 898 133 157 SER N N 117.65 0.2 1 899 134 158 PRO HA H 4.49 0.02 1 900 134 158 PRO HB2 H 2.30 0.02 2 901 134 158 PRO HB3 H 2.05 0.02 2 902 134 158 PRO HD2 H 3.83 0.02 2 903 134 158 PRO HD3 H 3.67 0.02 2 904 134 158 PRO HG2 H 1.93 0.02 2 905 134 158 PRO C C 176.57 0.4 1 906 134 158 PRO CA C 63.05 0.4 1 907 134 158 PRO CB C 32.03 0.4 1 908 134 158 PRO CD C 50.56 0.4 1 909 134 158 PRO CG C 27.23 0.4 1 910 135 159 ARG H H 8.23 0.02 1 911 135 159 ARG HA H 4.62 0.02 1 912 135 159 ARG C C 174.52 0.4 1 913 135 159 ARG CA C 54.06 0.4 1 914 135 159 ARG CB C 29.51 0.4 1 915 135 159 ARG N N 122.73 0.2 1 916 137 161 PRO HA H 4.49 0.02 1 917 137 161 PRO HB2 H 2.35 0.02 2 918 137 161 PRO HB3 H 1.98 0.02 2 919 137 161 PRO HD2 H 3.86 0.02 2 920 137 161 PRO HD3 H 3.70 0.02 2 921 137 161 PRO HG2 H 2.08 0.02 2 922 137 161 PRO C C 176.89 0.4 1 923 137 161 PRO CA C 63.21 0.4 1 924 137 161 PRO CB C 32.11 0.4 1 925 137 161 PRO CD C 50.49 0.4 1 926 137 161 PRO CG C 27.22 0.4 1 927 138 162 SER H H 8.06 0.02 1 928 138 162 SER HA H 4.50 0.02 1 929 138 162 SER HB2 H 3.90 0.02 2 930 138 162 SER C C 174.50 0.4 1 931 138 162 SER CA C 58.28 0.4 1 932 138 162 SER CB C 63.86 0.4 1 933 138 162 SER N N 115.86 0.2 1 934 139 163 VAL H H 7.87 0.02 1 935 139 163 VAL HA H 4.21 0.02 1 936 139 163 VAL HB H 2.13 0.02 1 937 139 163 VAL HG1 H 0.96 0.02 2 938 139 163 VAL HG2 H 0.81 0.02 2 939 139 163 VAL C C 175.78 0.4 1 940 139 163 VAL CA C 62.21 0.4 1 941 139 163 VAL CB C 32.76 0.4 1 942 139 163 VAL CG1 C 21.12 0.4 2 943 139 163 VAL CG2 C 20.08 0.4 2 944 139 163 VAL N N 121.23 0.2 1 945 140 164 GLU H H 8.18 0.02 1 946 140 164 GLU HA H 4.40 0.02 1 947 140 164 GLU HB2 H 2.07 0.02 2 948 140 164 GLU HB3 H 1.96 0.02 2 949 140 164 GLU HG2 H 2.33 0.02 2 950 140 164 GLU C C 175.94 0.4 1 951 140 164 GLU CA C 56.22 0.4 1 952 140 164 GLU CB C 29.91 0.4 1 953 140 164 GLU CG C 34.90 0.4 1 954 140 164 GLU N N 124.39 0.2 1 955 141 165 VAL H H 7.93 0.02 1 956 141 165 VAL HA H 4.15 0.02 1 957 141 165 VAL HB H 2.09 0.02 1 958 141 165 VAL HG1 H 0.96 0.02 2 959 141 165 VAL HG2 H 0.81 0.02 2 960 141 165 VAL C C 175.64 0.4 1 961 141 165 VAL CA C 62.20 0.4 1 962 141 165 VAL CB C 32.79 0.4 1 963 141 165 VAL CG1 C 21.11 0.4 2 964 141 165 VAL CG2 C 20.41 0.4 2 965 141 165 VAL N N 121.77 0.2 1 966 142 166 GLN H H 8.15 0.02 1 967 142 166 GLN HA H 4.64 0.02 1 968 142 166 GLN C C 173.87 0.4 1 969 142 166 GLN CA C 53.62 0.4 1 970 142 166 GLN CB C 29.12 0.4 1 971 142 166 GLN N N 125.36 0.2 1 972 143 167 PRO HA H 4.48 0.02 1 973 143 167 PRO HB2 H 2.34 0.02 2 974 143 167 PRO HB3 H 2.07 0.02 2 975 143 167 PRO HD2 H 3.84 0.02 2 976 143 167 PRO HD3 H 3.72 0.02 2 977 143 167 PRO HG2 H 2.01 0.02 2 978 143 167 PRO C C 176.68 0.4 1 979 143 167 PRO CA C 63.19 0.4 1 980 143 167 PRO CB C 32.14 0.4 1 981 143 167 PRO CD C 50.75 0.4 1 982 143 167 PRO CG C 27.23 0.4 1 983 144 168 ARG H H 8.20 0.02 1 984 144 168 ARG HA H 4.42 0.02 1 985 144 168 ARG HB2 H 1.95 0.02 2 986 144 168 ARG HB3 H 1.83 0.02 2 987 144 168 ARG HD2 H 3.26 0.02 2 988 144 168 ARG HG2 H 1.73 0.02 2 989 144 168 ARG HG3 H 1.59 0.02 2 990 144 168 ARG C C 175.52 0.4 1 991 144 168 ARG CA C 56.14 0.4 1 992 144 168 ARG CB C 31.12 0.4 1 993 144 168 ARG CD C 43.41 0.4 1 994 144 168 ARG CG C 26.94 0.4 1 995 144 168 ARG N N 122.06 0.2 1 996 145 169 SER H H 7.80 0.02 1 997 145 169 SER HA H 4.29 0.02 1 998 145 169 SER C C 178.26 0.4 1 999 145 169 SER CA C 59.77 0.4 1 1000 145 169 SER CB C 64.92 0.4 1 1001 145 169 SER N N 122.79 0.2 1 stop_ save_