data_16052 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 1HN, 13C, and 15N chemical shift resonances for the STAS domain of Rv1739c, a putative sulfate transporter of Mycobacterium tuberculosis ; _BMRB_accession_number 16052 _BMRB_flat_file_name bmr16052.str _Entry_type original _Submission_date 2008-12-04 _Accession_date 2008-12-04 _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 Sharma Alok K. . 2 Ye Liwen . . 3 Zolotarev Alexander S. . 4 Alper Seth L. . 5 Rigby Alan C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 709 "13C chemical shifts" 509 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-26 update BMRB 'delete shift of 112 MET CE 2.137' 2009-08-20 update BMRB 'added PubMed ID' 2009-07-20 update author 'update chemical shift table' 2009-06-05 update BMRB 'completed entry citation' 2009-03-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment and secondary structure of the STAS domain of Rv1739c, a putative sulfate transporter of Mycobacterium tuberculosis' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636956 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sharma Alok K. . 2 Ye Liwen . . 3 Zolotarev Alexander S. . 4 Alper Seth L. . 5 Rigby Alan C. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 99 _Page_last 102 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'STAS domain of Rv1739c, a putative sulfate transporter of Mycobacterium tuberculosis' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'STAS domain of Rv1739c' $STAS_domain_of_Rv1739C 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_STAS_domain_of_Rv1739C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common STAS_domain_of_Rv1739C _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MHDIDDYPQAKRVPGLVVYR YDAPLCFANAEDFRRRALTV VDQDPGQVEWFVLNAESNVE VDLTALDALDQLRTELLRRG IVFAMARVKQDLRESLRAAS LLDKIGEDHIFMTLPTAVQA FRRRHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 ASP 4 ILE 5 ASP 6 ASP 7 TYR 8 PRO 9 GLN 10 ALA 11 LYS 12 ARG 13 VAL 14 PRO 15 GLY 16 LEU 17 VAL 18 VAL 19 TYR 20 ARG 21 TYR 22 ASP 23 ALA 24 PRO 25 LEU 26 CYS 27 PHE 28 ALA 29 ASN 30 ALA 31 GLU 32 ASP 33 PHE 34 ARG 35 ARG 36 ARG 37 ALA 38 LEU 39 THR 40 VAL 41 VAL 42 ASP 43 GLN 44 ASP 45 PRO 46 GLY 47 GLN 48 VAL 49 GLU 50 TRP 51 PHE 52 VAL 53 LEU 54 ASN 55 ALA 56 GLU 57 SER 58 ASN 59 VAL 60 GLU 61 VAL 62 ASP 63 LEU 64 THR 65 ALA 66 LEU 67 ASP 68 ALA 69 LEU 70 ASP 71 GLN 72 LEU 73 ARG 74 THR 75 GLU 76 LEU 77 LEU 78 ARG 79 ARG 80 GLY 81 ILE 82 VAL 83 PHE 84 ALA 85 MET 86 ALA 87 ARG 88 VAL 89 LYS 90 GLN 91 ASP 92 LEU 93 ARG 94 GLU 95 SER 96 LEU 97 ARG 98 ALA 99 ALA 100 SER 101 LEU 102 LEU 103 ASP 104 LYS 105 ILE 106 GLY 107 GLU 108 ASP 109 HIS 110 ILE 111 PHE 112 MET 113 THR 114 LEU 115 PRO 116 THR 117 ALA 118 VAL 119 GLN 120 ALA 121 PHE 122 ARG 123 ARG 124 ARG 125 HIS 126 HIS 127 HIS 128 HIS 129 HIS 130 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KLN "Solution Structure Of Stas Domain Of Rv1739c From M. Tuberculosis" 100.00 130 100.00 100.00 1.89e-88 DBJ BAH26041 "putative sulphate-transport transmembrane protein ABC transporter [Mycobacterium bovis BCG str. Tokyo 172]" 95.38 560 100.00 100.00 9.91e-81 DBJ BAL65707 "sulphate-transport transmembrane protein ABCtransporter [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 95.38 560 100.00 100.00 9.91e-81 DBJ BAQ05756 "sulphate-transport transmembrane protein ABC transporter [Mycobacterium tuberculosis str. Kurono]" 95.38 560 99.19 99.19 5.06e-80 DBJ GAA45466 "sulphate-transport transmembrane protein ABC transporter [Mycobacterium tuberculosis NCGM2209]" 95.38 560 100.00 100.00 1.07e-80 EMBL CAL71765 "Probable sulphate-transport transmembrane protein ABC transporter [Mycobacterium bovis BCG str. Pasteur 1173P2]" 95.38 560 100.00 100.00 9.91e-81 EMBL CCC26828 "putative sulphate-transport transmembrane protein ABC transporter [Mycobacterium africanum GM041182]" 95.38 560 99.19 99.19 5.06e-80 EMBL CCC44085 "putative sulphate-transport transmembrane protein ABC transporter [Mycobacterium canettii CIPT 140010059]" 95.38 560 99.19 99.19 7.43e-80 EMBL CCC64338 "probable sulphate-transport transmembrane protein ABC transporter [Mycobacterium bovis BCG str. Moreau RDJ]" 95.38 560 100.00 100.00 9.91e-81 EMBL CCE37238 "unnamed protein product [Mycobacterium tuberculosis UT205]" 95.38 560 100.00 100.00 9.91e-81 GB AAK46054 "sulfate transporter [Mycobacterium tuberculosis CDC1551]" 95.38 560 100.00 100.00 9.91e-81 GB ABQ73499 "sulfate transporter [Mycobacterium tuberculosis H37Ra]" 95.38 560 100.00 100.00 1.21e-80 GB ABR06098 "hypothetical sulphate-transport transmembrane protein ABC transporter [Mycobacterium tuberculosis F11]" 95.38 560 100.00 100.00 9.91e-81 GB ACT25325 "sulphate-transport transmembrane protein ABC transporter [Mycobacterium tuberculosis KZN 1435]" 95.38 560 100.00 100.00 9.91e-81 GB AEB04397 "sulphate-transport transmembrane protein ABC transporter [Mycobacterium tuberculosis KZN 4207]" 95.38 560 100.00 100.00 9.91e-81 REF NP_216255 "sulfate ABC transporter permease [Mycobacterium tuberculosis H37Rv]" 95.38 560 100.00 100.00 1.21e-80 REF NP_855420 "sulfate ABC transporter transmembrane protein [Mycobacterium bovis AF2122/97]" 95.38 560 100.00 100.00 9.91e-81 REF WP_003408524 "sulfate transporter [Mycobacterium orygis]" 95.38 560 100.00 100.00 7.84e-81 REF WP_003898994 "MULTISPECIES: sulfate transporter [Mycobacterium tuberculosis complex]" 95.38 560 100.00 100.00 9.91e-81 REF WP_003901239 "sulfate transporter [Mycobacterium tuberculosis]" 95.38 560 100.00 100.00 1.07e-80 SP P9WGF6 "RecName: Full=Probable sulfate transporter MT1781" 95.38 560 100.00 100.00 9.91e-81 SP P9WGF7 "RecName: Full=Probable sulfate transporter Rv1739c" 95.38 560 100.00 100.00 1.21e-80 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $STAS_domain_of_Rv1739C 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis 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 $STAS_domain_of_Rv1739C 'recombinant technology' . Escherichia coli . pETBlue-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $STAS_domain_of_Rv1739C . mM 0.6 0.8 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 275 mM . . 'natural abundance' DTT-d10 2 mM . . 'natural abundance' DSS 0.25 mM . . 'natural abundance' 'sodium azide' 0.05 %w/v . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2007.030.16.06 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version '3.0 Rev 2007.068.09.07' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Vendor _Address _Electronic_address Kraulis . http://www.bio.cam.ac.uk/nmr/ansig3.3/ansig.html stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HC(CO)NH,_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(CO)NH, HCCH-TOCSY' _Sample_label $sample_1 save_ save_15N-TOCSY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY-HSQC _Sample_label $sample_1 save_ save_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _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' 275 . mM pH 7.2 . pH pressure 1.0 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HN(CO)CACB' '3D C(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D 1H-15N NOESY' '2D 1H-1H NOESY' '3D HC(CO)NH, HCCH-TOCSY' 15N-TOCSY-HSQC '1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'STAS domain of Rv1739c' _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 2 2 HIS HA H 4.624 0.020 1 2 2 2 HIS C C 174.630 0.400 1 3 2 2 HIS CA C 56.540 0.400 1 4 2 2 HIS CB C 30.790 0.400 1 5 3 3 ASP H H 8.464 0.020 1 6 3 3 ASP HA H 4.557 0.020 1 7 3 3 ASP HB2 H 2.594 0.020 2 8 3 3 ASP HB3 H 2.594 0.020 2 9 3 3 ASP C C 176.170 0.400 1 10 3 3 ASP CA C 54.760 0.400 1 11 3 3 ASP CB C 41.600 0.400 1 12 3 3 ASP N N 121.960 0.400 1 13 4 4 ILE H H 8.115 0.020 1 14 4 4 ILE HA H 4.117 0.020 1 15 4 4 ILE HB H 1.827 0.020 1 16 4 4 ILE HD1 H 0.838 0.020 1 17 4 4 ILE HG12 H 1.125 0.020 2 18 4 4 ILE HG13 H 1.392 0.020 2 19 4 4 ILE HG2 H 0.623 0.020 1 20 4 4 ILE C C 175.900 0.400 1 21 4 4 ILE CA C 61.780 0.400 1 22 4 4 ILE CB C 39.230 0.400 1 23 4 4 ILE CD1 C 13.320 0.400 1 24 4 4 ILE CG1 C 27.250 0.400 1 25 4 4 ILE CG2 C 17.650 0.400 1 26 4 4 ILE N N 120.110 0.400 1 27 5 5 ASP H H 8.291 0.020 1 28 5 5 ASP HA H 4.562 0.020 1 29 5 5 ASP HB2 H 2.631 0.020 2 30 5 5 ASP HB3 H 2.531 0.020 2 31 5 5 ASP C C 175.600 0.400 1 32 5 5 ASP CA C 54.760 0.400 1 33 5 5 ASP CB C 41.560 0.400 1 34 5 5 ASP N N 123.300 0.400 1 35 6 6 ASP H H 8.064 0.020 1 36 6 6 ASP HA H 4.525 0.020 1 37 6 6 ASP HB2 H 2.630 0.020 2 38 6 6 ASP HB3 H 2.514 0.020 2 39 6 6 ASP C C 175.420 0.400 1 40 6 6 ASP CA C 54.600 0.400 1 41 6 6 ASP CB C 41.600 0.400 1 42 6 6 ASP N N 120.410 0.400 1 43 7 7 TYR H H 8.076 0.020 1 44 7 7 TYR HA H 4.372 0.020 1 45 7 7 TYR HB2 H 3.003 0.020 2 46 7 7 TYR HB3 H 2.790 0.020 2 47 7 7 TYR HD1 H 7.054 0.020 1 48 7 7 TYR HD2 H 7.054 0.020 1 49 7 7 TYR HE1 H 6.804 0.020 1 50 7 7 TYR HE2 H 6.804 0.020 1 51 7 7 TYR C C 173.550 0.400 1 52 7 7 TYR CA C 56.360 0.400 1 53 7 7 TYR CB C 38.630 0.400 1 54 7 7 TYR N N 121.090 0.400 1 55 8 8 PRO HA H 4.355 0.020 1 56 8 8 PRO HB2 H 2.200 0.020 2 57 8 8 PRO HB3 H 1.840 0.020 2 58 8 8 PRO HD2 H 3.813 0.020 2 59 8 8 PRO HD3 H 3.813 0.020 2 60 8 8 PRO HG2 H 2.031 0.020 2 61 8 8 PRO HG3 H 2.031 0.020 2 62 8 8 PRO C C 177.160 0.400 1 63 8 8 PRO CA C 63.900 0.400 1 64 8 8 PRO CB C 32.050 0.400 1 65 8 8 PRO CD C 50.620 0.400 1 66 8 8 PRO CG C 27.370 0.400 1 67 9 9 GLN H H 8.333 0.020 1 68 9 9 GLN HA H 4.084 0.020 1 69 9 9 GLN HB2 H 1.890 0.020 2 70 9 9 GLN HB3 H 1.890 0.020 2 71 9 9 GLN HE21 H 6.794 0.020 2 72 9 9 GLN HE22 H 7.532 0.020 2 73 9 9 GLN HG2 H 2.342 0.020 2 74 9 9 GLN HG3 H 2.342 0.020 2 75 9 9 GLN C C 176.230 0.400 1 76 9 9 GLN CA C 57.120 0.400 1 77 9 9 GLN CB C 29.180 0.400 1 78 9 9 GLN CG C 33.940 0.400 1 79 9 9 GLN N N 119.710 0.400 1 80 9 9 GLN NE2 N 112.460 0.400 1 81 10 10 ALA H H 8.134 0.020 1 82 10 10 ALA HA H 4.193 0.020 1 83 10 10 ALA HB H 1.332 0.020 1 84 10 10 ALA C C 177.530 0.400 1 85 10 10 ALA CA C 53.170 0.400 1 86 10 10 ALA CB C 19.440 0.400 1 87 10 10 ALA N N 122.850 0.400 1 88 11 11 LYS H H 7.892 0.020 1 89 11 11 LYS HA H 4.248 0.020 1 90 11 11 LYS HB2 H 1.828 0.020 2 91 11 11 LYS HB3 H 1.621 0.020 2 92 11 11 LYS HD2 H 1.618 0.020 2 93 11 11 LYS HD3 H 1.618 0.020 2 94 11 11 LYS HE2 H 2.940 0.020 2 95 11 11 LYS HE3 H 2.940 0.020 2 96 11 11 LYS HG2 H 1.359 0.020 2 97 11 11 LYS HG3 H 1.359 0.020 2 98 11 11 LYS C C 175.970 0.400 1 99 11 11 LYS CA C 56.210 0.400 1 100 11 11 LYS CB C 33.340 0.400 1 101 11 11 LYS CD C 29.110 0.400 1 102 11 11 LYS CE C 42.270 0.400 1 103 11 11 LYS CG C 24.890 0.400 1 104 11 11 LYS N N 118.930 0.400 1 105 12 12 ARG H H 8.012 0.020 1 106 12 12 ARG HA H 4.179 0.020 1 107 12 12 ARG HB2 H 1.730 0.020 2 108 12 12 ARG HB3 H 1.730 0.020 2 109 12 12 ARG HD2 H 3.140 0.020 2 110 12 12 ARG HD3 H 3.140 0.020 2 111 12 12 ARG HG2 H 1.311 0.020 2 112 12 12 ARG HG3 H 1.311 0.020 2 113 12 12 ARG C C 175.710 0.400 1 114 12 12 ARG CA C 56.440 0.400 1 115 12 12 ARG CB C 30.910 0.400 1 116 12 12 ARG CD C 43.060 0.400 1 117 12 12 ARG CG C 27.350 0.400 1 118 12 12 ARG N N 121.960 0.400 1 119 13 13 VAL H H 8.727 0.020 1 120 13 13 VAL HA H 4.401 0.020 1 121 13 13 VAL HB H 1.941 0.020 1 122 13 13 VAL HG1 H 0.831 0.020 2 123 13 13 VAL HG2 H 0.831 0.020 2 124 13 13 VAL C C 173.210 0.400 1 125 13 13 VAL CA C 59.670 0.400 1 126 13 13 VAL CB C 33.220 0.400 1 127 13 13 VAL CG1 C 20.670 0.400 1 128 13 13 VAL CG2 C 22.670 0.400 1 129 13 13 VAL N N 127.010 0.400 1 130 14 14 PRO HA H 4.187 0.020 1 131 14 14 PRO HB2 H 2.317 0.020 2 132 14 14 PRO HB3 H 1.944 0.020 2 133 14 14 PRO HD2 H 3.865 0.020 2 134 14 14 PRO HD3 H 3.665 0.020 2 135 14 14 PRO HG2 H 1.794 0.020 2 136 14 14 PRO HG3 H 1.794 0.020 2 137 14 14 PRO C C 177.170 0.400 1 138 14 14 PRO CA C 64.870 0.400 1 139 14 14 PRO CB C 31.980 0.400 1 140 14 14 PRO CD C 51.160 0.400 1 141 14 14 PRO CG C 27.790 0.400 1 142 15 15 GLY H H 8.651 0.020 1 143 15 15 GLY HA2 H 4.558 0.020 2 144 15 15 GLY HA3 H 4.218 0.020 2 145 15 15 GLY C C 174.070 0.400 1 146 15 15 GLY CA C 45.920 0.400 1 147 15 15 GLY N N 112.130 0.400 1 148 16 16 LEU H H 7.989 0.020 1 149 16 16 LEU HA H 4.725 0.020 1 150 16 16 LEU HB2 H -0.648 0.020 2 151 16 16 LEU HB3 H -0.648 0.020 2 152 16 16 LEU HD1 H 0.302 0.020 2 153 16 16 LEU HD2 H 0.311 0.020 2 154 16 16 LEU HG H 1.317 0.020 1 155 16 16 LEU C C 175.550 0.400 1 156 16 16 LEU CA C 53.850 0.400 1 157 16 16 LEU CB C 42.780 0.400 1 158 16 16 LEU CD1 C 24.600 0.400 1 159 16 16 LEU CD2 C 26.310 0.400 1 160 16 16 LEU CG C 26.500 0.400 1 161 16 16 LEU N N 125.380 0.400 1 162 17 17 VAL H H 8.396 0.020 1 163 17 17 VAL HA H 4.318 0.020 1 164 17 17 VAL HB H 1.845 0.020 1 165 17 17 VAL HG1 H 0.925 0.020 2 166 17 17 VAL HG2 H 0.720 0.020 2 167 17 17 VAL C C 173.380 0.400 1 168 17 17 VAL CA C 61.440 0.400 1 169 17 17 VAL CB C 34.780 0.400 1 170 17 17 VAL CG1 C 23.150 0.400 1 171 17 17 VAL CG2 C 21.770 0.400 1 172 17 17 VAL N N 126.890 0.400 1 173 18 18 VAL H H 8.228 0.020 1 174 18 18 VAL HA H 4.674 0.020 1 175 18 18 VAL HB H 1.780 0.020 1 176 18 18 VAL HG1 H 0.554 0.020 2 177 18 18 VAL HG2 H 0.554 0.020 2 178 18 18 VAL C C 174.830 0.400 1 179 18 18 VAL CA C 61.130 0.400 1 180 18 18 VAL CB C 32.990 0.400 1 181 18 18 VAL CG1 C 21.590 0.400 1 182 18 18 VAL CG2 C 20.390 0.400 1 183 18 18 VAL N N 126.230 0.400 1 184 19 19 TYR H H 8.666 0.020 1 185 19 19 TYR HA H 4.820 0.020 1 186 19 19 TYR HB2 H 2.356 0.020 2 187 19 19 TYR HB3 H 2.356 0.020 2 188 19 19 TYR HD1 H 7.107 0.020 1 189 19 19 TYR HD2 H 7.107 0.020 1 190 19 19 TYR C C 171.920 0.400 1 191 19 19 TYR CA C 57.130 0.400 1 192 19 19 TYR CB C 44.570 0.400 1 193 19 19 TYR N N 128.760 0.400 1 194 20 20 ARG H H 7.695 0.020 1 195 20 20 ARG HA H 4.472 0.020 1 196 20 20 ARG HB2 H 1.683 0.020 2 197 20 20 ARG HB3 H 1.683 0.020 2 198 20 20 ARG HD2 H 3.230 0.020 2 199 20 20 ARG HD3 H 3.230 0.020 2 200 20 20 ARG HG2 H 1.486 0.020 2 201 20 20 ARG HG3 H 1.486 0.020 2 202 20 20 ARG C C 173.360 0.400 1 203 20 20 ARG CA C 54.690 0.400 1 204 20 20 ARG CB C 34.120 0.400 1 205 20 20 ARG CD C 43.740 0.400 1 206 20 20 ARG CG C 26.760 0.400 1 207 20 20 ARG N N 129.080 0.400 1 208 21 21 TYR H H 9.270 0.020 1 209 21 21 TYR HA H 4.482 0.020 1 210 21 21 TYR HB2 H 3.140 0.020 2 211 21 21 TYR HB3 H 3.076 0.020 2 212 21 21 TYR HD1 H 6.917 0.020 1 213 21 21 TYR HD2 H 6.917 0.020 1 214 21 21 TYR HE1 H 6.755 0.020 1 215 21 21 TYR HE2 H 6.755 0.020 1 216 21 21 TYR C C 175.480 0.400 1 217 21 21 TYR CA C 58.030 0.400 1 218 21 21 TYR CB C 40.190 0.400 1 219 21 21 TYR N N 129.030 0.400 1 220 22 22 ASP H H 7.132 0.020 1 221 22 22 ASP HA H 4.270 0.020 1 222 22 22 ASP HB2 H 2.495 0.020 2 223 22 22 ASP HB3 H 2.495 0.020 2 224 22 22 ASP C C 174.210 0.400 1 225 22 22 ASP CA C 55.570 0.400 1 226 22 22 ASP CB C 40.980 0.400 1 227 22 22 ASP N N 124.670 0.400 1 228 23 23 ALA H H 6.942 0.020 1 229 23 23 ALA HA H 4.608 0.020 1 230 23 23 ALA HB H 1.151 0.020 1 231 23 23 ALA C C 173.680 0.400 1 232 23 23 ALA CA C 50.440 0.400 1 233 23 23 ALA CB C 20.170 0.400 1 234 23 23 ALA N N 122.280 0.400 1 235 24 24 PRO HA H 4.273 0.020 1 236 24 24 PRO HB2 H 2.293 0.020 2 237 24 24 PRO HB3 H 2.293 0.020 2 238 24 24 PRO HD2 H 3.663 0.020 2 239 24 24 PRO HD3 H 3.368 0.020 2 240 24 24 PRO HG2 H 1.963 0.020 2 241 24 24 PRO HG3 H 1.963 0.020 2 242 24 24 PRO C C 174.470 0.400 1 243 24 24 PRO CA C 63.520 0.400 1 244 24 24 PRO CB C 31.850 0.400 1 245 24 24 PRO CD C 50.490 0.400 1 246 24 24 PRO CG C 27.680 0.400 1 247 25 25 LEU H H 8.698 0.020 1 248 25 25 LEU HA H 4.476 0.020 1 249 25 25 LEU HB2 H 1.388 0.020 2 250 25 25 LEU HB3 H 1.388 0.020 2 251 25 25 LEU HD1 H 0.137 0.020 2 252 25 25 LEU HD2 H 0.265 0.020 2 253 25 25 LEU HG H 1.860 0.020 1 254 25 25 LEU C C 175.850 0.400 1 255 25 25 LEU CA C 55.340 0.400 1 256 25 25 LEU CB C 42.740 0.400 1 257 25 25 LEU CD1 C 24.280 0.400 1 258 25 25 LEU CD2 C 26.980 0.400 1 259 25 25 LEU CG C 27.760 0.400 1 260 25 25 LEU N N 127.150 0.400 1 261 26 26 CYS H H 8.804 0.020 1 262 26 26 CYS HA H 4.934 0.020 1 263 26 26 CYS CA C 56.360 0.400 1 264 26 26 CYS CB C 31.700 0.400 1 265 26 26 CYS N N 118.300 0.400 1 266 27 27 PHE HA H 4.120 0.020 1 267 27 27 PHE HB2 H 3.225 0.020 2 268 27 27 PHE HB3 H 3.225 0.020 2 269 27 27 PHE HD1 H 6.955 0.020 1 270 27 27 PHE HD2 H 6.955 0.020 1 271 27 27 PHE C C 176.570 0.400 1 272 27 27 PHE CA C 61.200 0.400 1 273 27 27 PHE CB C 38.590 0.400 1 274 28 28 ALA H H 7.162 0.020 1 275 28 28 ALA HA H 3.973 0.020 1 276 28 28 ALA HB H 1.130 0.020 1 277 28 28 ALA C C 178.180 0.400 1 278 28 28 ALA CA C 54.240 0.400 1 279 28 28 ALA CB C 19.020 0.400 1 280 28 28 ALA N N 121.190 0.400 1 281 29 29 ASN H H 7.445 0.020 1 282 29 29 ASN HA H 5.081 0.020 1 283 29 29 ASN HB2 H 3.020 0.020 2 284 29 29 ASN HB3 H 2.800 0.020 2 285 29 29 ASN HD21 H 7.413 0.020 2 286 29 29 ASN HD22 H 7.753 0.020 2 287 29 29 ASN C C 175.960 0.400 1 288 29 29 ASN CA C 52.390 0.400 1 289 29 29 ASN CB C 39.830 0.400 1 290 29 29 ASN N N 113.530 0.400 1 291 29 29 ASN ND2 N 109.930 0.400 1 292 30 30 ALA H H 7.443 0.020 1 293 30 30 ALA HA H 3.843 0.020 1 294 30 30 ALA HB H 1.370 0.020 1 295 30 30 ALA C C 178.900 0.400 1 296 30 30 ALA CA C 56.710 0.400 1 297 30 30 ALA CB C 18.970 0.400 1 298 30 30 ALA N N 122.860 0.400 1 299 31 31 GLU H H 8.327 0.020 1 300 31 31 GLU HA H 4.083 0.020 1 301 31 31 GLU HB2 H 1.975 0.020 2 302 31 31 GLU HB3 H 1.975 0.020 2 303 31 31 GLU HG2 H 2.242 0.020 2 304 31 31 GLU HG3 H 2.242 0.020 2 305 31 31 GLU C C 178.190 0.400 1 306 31 31 GLU CA C 59.530 0.400 1 307 31 31 GLU CB C 29.200 0.400 1 308 31 31 GLU CG C 36.140 0.400 1 309 31 31 GLU N N 116.640 0.400 1 310 32 32 ASP H H 7.878 0.020 1 311 32 32 ASP HA H 4.306 0.020 1 312 32 32 ASP HB2 H 2.796 0.020 2 313 32 32 ASP HB3 H 2.796 0.020 2 314 32 32 ASP C C 177.070 0.400 1 315 32 32 ASP CA C 58.320 0.400 1 316 32 32 ASP CB C 42.460 0.400 1 317 32 32 ASP N N 121.440 0.400 1 318 33 33 PHE H H 8.490 0.020 1 319 33 33 PHE HA H 3.848 0.020 1 320 33 33 PHE HB2 H 2.834 0.020 2 321 33 33 PHE HB3 H 2.834 0.020 2 322 33 33 PHE HD1 H 7.090 0.020 1 323 33 33 PHE HD2 H 7.090 0.020 1 324 33 33 PHE HE1 H 6.854 0.020 1 325 33 33 PHE HE2 H 6.854 0.020 1 326 33 33 PHE HZ H 6.805 0.020 1 327 33 33 PHE C C 175.810 0.400 1 328 33 33 PHE CA C 60.750 0.400 1 329 33 33 PHE CB C 38.240 0.400 1 330 33 33 PHE N N 118.360 0.400 1 331 34 34 ARG H H 7.632 0.020 1 332 34 34 ARG HA H 3.150 0.020 1 333 34 34 ARG HB2 H 1.815 0.020 2 334 34 34 ARG HB3 H 1.815 0.020 2 335 34 34 ARG HD2 H 3.073 0.020 2 336 34 34 ARG HD3 H 3.073 0.020 2 337 34 34 ARG HG2 H 1.395 0.020 2 338 34 34 ARG HG3 H 1.395 0.020 2 339 34 34 ARG C C 177.150 0.400 1 340 34 34 ARG CA C 60.320 0.400 1 341 34 34 ARG CB C 30.760 0.400 1 342 34 34 ARG CD C 41.300 0.400 1 343 34 34 ARG CG C 27.750 0.400 1 344 34 34 ARG N N 118.970 0.400 1 345 35 35 ARG H H 8.034 0.020 1 346 35 35 ARG HA H 3.818 0.020 1 347 35 35 ARG HB2 H 1.862 0.020 2 348 35 35 ARG HB3 H 1.862 0.020 2 349 35 35 ARG HD2 H 3.152 0.020 2 350 35 35 ARG HD3 H 3.152 0.020 2 351 35 35 ARG HG2 H 1.483 0.020 2 352 35 35 ARG HG3 H 1.483 0.020 2 353 35 35 ARG C C 180.440 0.400 1 354 35 35 ARG CA C 59.820 0.400 1 355 35 35 ARG CB C 30.540 0.400 1 356 35 35 ARG CD C 43.330 0.400 1 357 35 35 ARG CG C 27.590 0.400 1 358 35 35 ARG N N 116.300 0.400 1 359 36 36 ARG H H 8.759 0.020 1 360 36 36 ARG HA H 3.867 0.020 1 361 36 36 ARG HB2 H 2.034 0.020 2 362 36 36 ARG HB3 H 1.851 0.020 2 363 36 36 ARG HD2 H 3.080 0.020 2 364 36 36 ARG HD3 H 3.080 0.020 2 365 36 36 ARG HG2 H 1.765 0.020 2 366 36 36 ARG HG3 H 1.765 0.020 2 367 36 36 ARG C C 178.970 0.400 1 368 36 36 ARG CA C 60.380 0.400 1 369 36 36 ARG CB C 30.410 0.400 1 370 36 36 ARG CD C 44.020 0.400 1 371 36 36 ARG CG C 28.550 0.400 1 372 36 36 ARG N N 120.940 0.400 1 373 37 37 ALA H H 7.970 0.020 1 374 37 37 ALA HA H 3.007 0.020 1 375 37 37 ALA HB H 0.731 0.020 1 376 37 37 ALA C C 178.710 0.400 1 377 37 37 ALA CA C 55.350 0.400 1 378 37 37 ALA CB C 19.110 0.400 1 379 37 37 ALA N N 122.580 0.400 1 380 38 38 LEU H H 7.359 0.020 1 381 38 38 LEU HA H 3.726 0.020 1 382 38 38 LEU HB2 H 1.659 0.020 2 383 38 38 LEU HB3 H 1.518 0.020 2 384 38 38 LEU HD1 H 0.418 0.020 2 385 38 38 LEU HD2 H 0.384 0.020 2 386 38 38 LEU HG H 1.241 0.020 1 387 38 38 LEU C C 179.050 0.400 1 388 38 38 LEU CA C 57.360 0.400 1 389 38 38 LEU CB C 40.940 0.400 1 390 38 38 LEU CD1 C 21.800 0.400 1 391 38 38 LEU CD2 C 22.680 0.400 1 392 38 38 LEU CG C 26.460 0.400 1 393 38 38 LEU N N 113.890 0.400 1 394 39 39 THR H H 7.843 0.020 1 395 39 39 THR HA H 3.914 0.020 1 396 39 39 THR HB H 4.267 0.020 1 397 39 39 THR HG2 H 1.213 0.020 1 398 39 39 THR C C 175.950 0.400 1 399 39 39 THR CA C 67.510 0.400 1 400 39 39 THR CB C 68.920 0.400 1 401 39 39 THR CG2 C 21.460 0.400 1 402 39 39 THR N N 116.310 0.400 1 403 40 40 VAL H H 7.325 0.020 1 404 40 40 VAL HA H 3.715 0.020 1 405 40 40 VAL HB H 2.233 0.020 1 406 40 40 VAL HG1 H 1.044 0.020 2 407 40 40 VAL HG2 H 1.105 0.020 2 408 40 40 VAL C C 178.870 0.400 1 409 40 40 VAL CA C 66.900 0.400 1 410 40 40 VAL CB C 31.510 0.400 1 411 40 40 VAL CG1 C 22.030 0.400 1 412 40 40 VAL CG2 C 22.870 0.400 1 413 40 40 VAL N N 119.190 0.400 1 414 41 41 VAL H H 7.123 0.020 1 415 41 41 VAL HA H 3.714 0.020 1 416 41 41 VAL HB H 2.206 0.020 1 417 41 41 VAL HG1 H 1.024 0.020 2 418 41 41 VAL HG2 H 0.877 0.020 2 419 41 41 VAL C C 177.890 0.400 1 420 41 41 VAL CA C 66.770 0.400 1 421 41 41 VAL CB C 31.650 0.400 1 422 41 41 VAL CG1 C 21.950 0.400 1 423 41 41 VAL CG2 C 22.600 0.400 1 424 41 41 VAL N N 117.560 0.400 1 425 42 42 ASP H H 8.381 0.020 1 426 42 42 ASP HA H 4.411 0.020 1 427 42 42 ASP HB2 H 2.690 0.020 2 428 42 42 ASP HB3 H 2.690 0.020 2 429 42 42 ASP C C 177.760 0.400 1 430 42 42 ASP CA C 57.150 0.400 1 431 42 42 ASP CB C 40.660 0.400 1 432 42 42 ASP N N 120.370 0.400 1 433 43 43 GLN H H 7.743 0.020 1 434 43 43 GLN HA H 4.213 0.020 1 435 43 43 GLN HB2 H 2.049 0.020 2 436 43 43 GLN HB3 H 2.171 0.020 2 437 43 43 GLN HE21 H 6.764 0.020 2 438 43 43 GLN HE22 H 7.436 0.020 2 439 43 43 GLN HG2 H 2.601 0.020 2 440 43 43 GLN HG3 H 2.601 0.020 2 441 43 43 GLN C C 175.960 0.400 1 442 43 43 GLN CA C 56.500 0.400 1 443 43 43 GLN CB C 28.900 0.400 1 444 43 43 GLN CG C 34.260 0.400 1 445 43 43 GLN N N 115.640 0.400 1 446 43 43 GLN NE2 N 111.450 0.400 1 447 44 44 ASP H H 7.359 0.020 1 448 44 44 ASP HA H 4.423 0.020 1 449 44 44 ASP HB2 H 2.695 0.020 2 450 44 44 ASP HB3 H 2.487 0.020 2 451 44 44 ASP C C 174.900 0.400 1 452 44 44 ASP CA C 53.510 0.400 1 453 44 44 ASP CB C 43.040 0.400 1 454 44 44 ASP N N 123.460 0.400 1 455 45 45 PRO HA H 4.497 0.020 1 456 45 45 PRO HB2 H 2.237 0.020 2 457 45 45 PRO HB3 H 1.987 0.020 2 458 45 45 PRO HD2 H 3.794 0.020 2 459 45 45 PRO HD3 H 3.664 0.020 2 460 45 45 PRO HG2 H 1.899 0.020 2 461 45 45 PRO HG3 H 1.899 0.020 2 462 45 45 PRO C C 177.410 0.400 1 463 45 45 PRO CA C 64.250 0.400 1 464 45 45 PRO CB C 32.160 0.400 1 465 45 45 PRO CD C 50.730 0.400 1 466 45 45 PRO CG C 26.950 0.400 1 467 46 46 GLY H H 8.920 0.020 1 468 46 46 GLY HA2 H 4.322 0.020 2 469 46 46 GLY HA3 H 3.664 0.020 2 470 46 46 GLY C C 172.750 0.400 1 471 46 46 GLY CA C 44.940 0.400 1 472 46 46 GLY N N 111.260 0.400 1 473 47 47 GLN H H 8.081 0.020 1 474 47 47 GLN HA H 4.477 0.020 1 475 47 47 GLN HB2 H 1.957 0.020 2 476 47 47 GLN HB3 H 1.957 0.020 2 477 47 47 GLN HE21 H 6.846 0.020 2 478 47 47 GLN HE22 H 7.630 0.020 2 479 47 47 GLN HG2 H 2.232 0.020 2 480 47 47 GLN HG3 H 2.232 0.020 2 481 47 47 GLN C C 175.810 0.400 1 482 47 47 GLN CA C 55.350 0.400 1 483 47 47 GLN CB C 29.510 0.400 1 484 47 47 GLN CG C 33.770 0.400 1 485 47 47 GLN N N 120.120 0.400 1 486 47 47 GLN NE2 N 112.685 0.400 1 487 48 48 VAL H H 8.643 0.020 1 488 48 48 VAL HA H 3.670 0.020 1 489 48 48 VAL HB H 1.986 0.020 1 490 48 48 VAL HG1 H 1.031 0.020 2 491 48 48 VAL HG2 H 0.937 0.020 2 492 48 48 VAL C C 174.960 0.400 1 493 48 48 VAL CA C 64.710 0.400 1 494 48 48 VAL CB C 32.660 0.400 1 495 48 48 VAL CG1 C 23.130 0.400 1 496 48 48 VAL CG2 C 22.630 0.400 1 497 48 48 VAL N N 126.640 0.400 1 498 49 49 GLU H H 9.874 0.020 1 499 49 49 GLU HA H 4.878 0.020 1 500 49 49 GLU HB2 H 2.188 0.020 2 501 49 49 GLU HB3 H 2.188 0.020 2 502 49 49 GLU HG2 H 2.415 0.020 2 503 49 49 GLU HG3 H 2.415 0.020 2 504 49 49 GLU C C 176.720 0.400 1 505 49 49 GLU CA C 58.230 0.400 1 506 49 49 GLU CB C 33.040 0.400 1 507 49 49 GLU CG C 37.420 0.400 1 508 49 49 GLU N N 125.820 0.400 1 509 50 50 TRP H H 8.517 0.020 1 510 50 50 TRP HA H 5.592 0.020 1 511 50 50 TRP HB2 H 2.981 0.020 2 512 50 50 TRP HB3 H 2.981 0.020 2 513 50 50 TRP HD1 H 7.220 0.020 1 514 50 50 TRP HE1 H 10.493 0.020 1 515 50 50 TRP HE3 H 7.555 0.020 1 516 50 50 TRP C C 172.700 0.400 1 517 50 50 TRP CA C 56.400 0.400 1 518 50 50 TRP CB C 35.180 0.400 1 519 50 50 TRP N N 120.400 0.400 1 520 50 50 TRP NE1 N 129.200 0.400 1 521 51 51 PHE H H 9.188 0.020 1 522 51 51 PHE HA H 5.000 0.020 1 523 51 51 PHE HB2 H 3.297 0.020 2 524 51 51 PHE HB3 H 2.384 0.020 2 525 51 51 PHE HD1 H 6.998 0.020 1 526 51 51 PHE HD2 H 6.998 0.020 1 527 51 51 PHE HE1 H 7.224 0.020 1 528 51 51 PHE HE2 H 7.224 0.020 1 529 51 51 PHE HZ H 7.093 0.020 1 530 51 51 PHE C C 172.960 0.400 1 531 51 51 PHE CA C 56.330 0.400 1 532 51 51 PHE CB C 43.870 0.400 1 533 51 51 PHE N N 123.570 0.400 1 534 52 52 VAL H H 9.067 0.020 1 535 52 52 VAL HA H 4.352 0.020 1 536 52 52 VAL HB H 1.877 0.020 1 537 52 52 VAL HG1 H 0.828 0.020 2 538 52 52 VAL HG2 H 0.465 0.020 2 539 52 52 VAL C C 173.650 0.400 1 540 52 52 VAL CA C 59.980 0.400 1 541 52 52 VAL CB C 33.490 0.400 1 542 52 52 VAL CG1 C 21.930 0.400 1 543 52 52 VAL CG2 C 21.650 0.400 1 544 52 52 VAL N N 126.880 0.400 1 545 53 53 LEU H H 8.738 0.020 1 546 53 53 LEU HA H 4.878 0.020 1 547 53 53 LEU HB2 H 2.174 0.020 2 548 53 53 LEU HB3 H 1.638 0.020 2 549 53 53 LEU HD1 H 0.718 0.020 2 550 53 53 LEU HD2 H 0.820 0.020 2 551 53 53 LEU HG H 1.495 0.020 1 552 53 53 LEU C C 175.570 0.400 1 553 53 53 LEU CA C 53.750 0.400 1 554 53 53 LEU CB C 45.360 0.400 1 555 53 53 LEU CD1 C 24.960 0.400 1 556 53 53 LEU CD2 C 24.960 0.400 1 557 53 53 LEU CG C 27.670 0.400 1 558 53 53 LEU N N 127.840 0.400 1 559 54 54 ASN H H 9.283 0.020 1 560 54 54 ASN HA H 4.564 0.020 1 561 54 54 ASN HB2 H 2.960 0.020 2 562 54 54 ASN HB3 H 2.161 0.020 2 563 54 54 ASN HD21 H 6.916 0.020 2 564 54 54 ASN HD22 H 7.547 0.020 2 565 54 54 ASN C C 174.860 0.400 1 566 54 54 ASN CA C 52.670 0.400 1 567 54 54 ASN CB C 37.570 0.400 1 568 54 54 ASN N N 126.320 0.400 1 569 54 54 ASN ND2 N 107.650 0.400 1 570 55 55 ALA H H 8.828 0.020 1 571 55 55 ALA HA H 4.567 0.020 1 572 55 55 ALA HB H 1.316 0.020 1 573 55 55 ALA C C 177.340 0.400 1 574 55 55 ALA CA C 51.920 0.400 1 575 55 55 ALA CB C 19.150 0.400 1 576 55 55 ALA N N 130.230 0.400 1 577 56 56 GLU H H 7.924 0.020 1 578 56 56 GLU HA H 4.298 0.020 1 579 56 56 GLU HB2 H 1.998 0.020 2 580 56 56 GLU HB3 H 1.998 0.020 2 581 56 56 GLU HG2 H 2.155 0.020 2 582 56 56 GLU HG3 H 2.155 0.020 2 583 56 56 GLU C C 176.320 0.400 1 584 56 56 GLU CA C 59.480 0.400 1 585 56 56 GLU CB C 30.090 0.400 1 586 56 56 GLU CG C 35.350 0.400 1 587 56 56 GLU N N 120.270 0.400 1 588 57 57 SER H H 8.407 0.020 1 589 57 57 SER HA H 4.430 0.020 1 590 57 57 SER HB2 H 3.720 0.020 2 591 57 57 SER HB3 H 3.720 0.020 2 592 57 57 SER CA C 59.090 0.400 1 593 57 57 SER CB C 64.120 0.400 1 594 57 57 SER N N 112.940 0.400 1 595 58 58 ASN HA H 4.806 0.020 1 596 58 58 ASN HB2 H 2.686 0.020 2 597 58 58 ASN HB3 H 2.686 0.020 2 598 58 58 ASN HD21 H 7.085 0.020 2 599 58 58 ASN HD22 H 7.343 0.020 2 600 58 58 ASN C C 173.770 0.400 1 601 58 58 ASN CA C 54.420 0.400 1 602 58 58 ASN CB C 40.180 0.400 1 603 58 58 ASN ND2 N 110.470 0.400 1 604 59 59 VAL H H 8.293 0.020 1 605 59 59 VAL HA H 4.132 0.020 1 606 59 59 VAL HB H 2.023 0.020 1 607 59 59 VAL HG1 H 0.923 0.020 2 608 59 59 VAL HG2 H 0.923 0.020 2 609 59 59 VAL C C 177.130 0.400 1 610 59 59 VAL CA C 62.840 0.400 1 611 59 59 VAL CB C 33.110 0.400 1 612 59 59 VAL CG1 C 22.080 0.400 1 613 59 59 VAL CG2 C 20.270 0.400 1 614 59 59 VAL N N 119.630 0.400 1 615 60 60 GLU H H 8.020 0.020 1 616 60 60 GLU HA H 4.375 0.020 1 617 60 60 GLU HB2 H 1.943 0.020 2 618 60 60 GLU HB3 H 1.943 0.020 2 619 60 60 GLU HG2 H 2.160 0.020 2 620 60 60 GLU HG3 H 2.160 0.020 2 621 60 60 GLU C C 175.390 0.400 1 622 60 60 GLU CA C 56.410 0.400 1 623 60 60 GLU CB C 31.030 0.400 1 624 60 60 GLU CG C 36.000 0.400 1 625 60 60 GLU N N 120.410 0.400 1 626 61 61 VAL H H 8.161 0.020 1 627 61 61 VAL HA H 4.496 0.020 1 628 61 61 VAL HB H 1.962 0.020 1 629 61 61 VAL HG1 H 0.807 0.020 2 630 61 61 VAL HG2 H 0.807 0.020 2 631 61 61 VAL C C 176.360 0.400 1 632 61 61 VAL CA C 61.300 0.400 1 633 61 61 VAL CB C 33.960 0.400 1 634 61 61 VAL CG1 C 20.330 0.400 1 635 61 61 VAL CG2 C 21.890 0.400 1 636 61 61 VAL N N 118.280 0.400 1 637 62 62 ASP H H 7.940 0.020 1 638 62 62 ASP HA H 4.675 0.020 1 639 62 62 ASP HB2 H 3.137 0.020 2 640 62 62 ASP HB3 H 2.762 0.020 2 641 62 62 ASP C C 176.030 0.400 1 642 62 62 ASP CA C 53.190 0.400 1 643 62 62 ASP CB C 42.540 0.400 1 644 62 62 ASP N N 123.410 0.400 1 645 63 63 LEU H H 8.335 0.020 1 646 63 63 LEU HA H 4.084 0.020 1 647 63 63 LEU HB2 H 1.782 0.020 2 648 63 63 LEU HB3 H 1.782 0.020 2 649 63 63 LEU HD1 H 1.180 0.020 2 650 63 63 LEU HD2 H 0.920 0.020 2 651 63 63 LEU HG H 1.586 0.020 1 652 63 63 LEU C C 179.730 0.400 1 653 63 63 LEU CA C 53.110 0.400 1 654 63 63 LEU CB C 42.350 0.400 1 655 63 63 LEU CD1 C 22.890 0.400 1 656 63 63 LEU CD2 C 22.890 0.400 1 657 63 63 LEU CG C 26.030 0.400 1 658 63 63 LEU N N 118.850 0.400 1 659 64 64 THR H H 8.198 0.020 1 660 64 64 THR HA H 4.113 0.020 1 661 64 64 THR HB H 4.122 0.020 1 662 64 64 THR HG2 H 1.301 0.020 1 663 64 64 THR C C 176.970 0.400 1 664 64 64 THR CA C 66.520 0.400 1 665 64 64 THR CB C 68.660 0.400 1 666 64 64 THR CG2 C 22.270 0.400 1 667 64 64 THR N N 115.440 0.400 1 668 65 65 ALA H H 8.502 0.020 1 669 65 65 ALA HA H 3.876 0.020 1 670 65 65 ALA HB H 1.211 0.020 1 671 65 65 ALA C C 178.770 0.400 1 672 65 65 ALA CA C 55.080 0.400 1 673 65 65 ALA CB C 18.830 0.400 1 674 65 65 ALA N N 126.230 0.400 1 675 66 66 LEU H H 8.037 0.020 1 676 66 66 LEU HA H 3.830 0.020 1 677 66 66 LEU HB2 H 1.917 0.020 2 678 66 66 LEU HB3 H 1.707 0.020 2 679 66 66 LEU HD1 H 0.791 0.020 2 680 66 66 LEU HD2 H 0.791 0.020 2 681 66 66 LEU HG H 1.333 0.020 1 682 66 66 LEU C C 178.840 0.400 1 683 66 66 LEU CA C 58.450 0.400 1 684 66 66 LEU CB C 41.210 0.400 1 685 66 66 LEU CD1 C 23.430 0.400 1 686 66 66 LEU CD2 C 23.430 0.400 1 687 66 66 LEU CG C 27.430 0.400 1 688 66 66 LEU N N 117.340 0.400 1 689 67 67 ASP H H 7.894 0.020 1 690 67 67 ASP HA H 4.423 0.020 1 691 67 67 ASP HB2 H 2.796 0.020 2 692 67 67 ASP HB3 H 2.701 0.020 2 693 67 67 ASP C C 178.260 0.400 1 694 67 67 ASP CA C 57.870 0.400 1 695 67 67 ASP CB C 41.370 0.400 1 696 67 67 ASP N N 119.160 0.400 1 697 68 68 ALA H H 7.810 0.020 1 698 68 68 ALA HA H 4.071 0.020 1 699 68 68 ALA HB H 1.528 0.020 1 700 68 68 ALA C C 180.060 0.400 1 701 68 68 ALA CA C 55.690 0.400 1 702 68 68 ALA CB C 18.930 0.400 1 703 68 68 ALA N N 121.990 0.400 1 704 69 69 LEU H H 7.989 0.020 1 705 69 69 LEU HA H 3.913 0.020 1 706 69 69 LEU HB2 H 1.978 0.020 2 707 69 69 LEU HB3 H 1.809 0.020 2 708 69 69 LEU HD1 H 0.830 0.020 2 709 69 69 LEU HD2 H 0.830 0.020 2 710 69 69 LEU HG H 1.509 0.020 1 711 69 69 LEU C C 178.250 0.400 1 712 69 69 LEU CA C 58.600 0.400 1 713 69 69 LEU CB C 42.430 0.400 1 714 69 69 LEU CD1 C 24.900 0.400 1 715 69 69 LEU CD2 C 25.590 0.400 1 716 69 69 LEU CG C 27.940 0.400 1 717 69 69 LEU N N 118.040 0.400 1 718 70 70 ASP H H 7.948 0.020 1 719 70 70 ASP HA H 4.208 0.020 1 720 70 70 ASP HB2 H 2.857 0.020 2 721 70 70 ASP HB3 H 2.629 0.020 2 722 70 70 ASP C C 178.650 0.400 1 723 70 70 ASP CA C 57.950 0.400 1 724 70 70 ASP CB C 42.490 0.400 1 725 70 70 ASP N N 119.170 0.400 1 726 71 71 GLN H H 8.619 0.020 1 727 71 71 GLN HA H 3.920 0.020 1 728 71 71 GLN HB2 H 1.999 0.020 2 729 71 71 GLN HB3 H 1.999 0.020 2 730 71 71 GLN HE21 H 6.670 0.020 2 731 71 71 GLN HE22 H 7.583 0.020 2 732 71 71 GLN HG2 H 2.533 0.020 2 733 71 71 GLN HG3 H 2.533 0.020 2 734 71 71 GLN C C 179.480 0.400 1 735 71 71 GLN CA C 59.560 0.400 1 736 71 71 GLN CB C 28.690 0.400 1 737 71 71 GLN CG C 34.140 0.400 1 738 71 71 GLN N N 118.500 0.400 1 739 71 71 GLN NE2 N 112.245 0.400 1 740 72 72 LEU H H 8.202 0.020 1 741 72 72 LEU HA H 3.803 0.020 1 742 72 72 LEU HB2 H 1.848 0.020 2 743 72 72 LEU HB3 H 1.848 0.020 2 744 72 72 LEU HD1 H 0.518 0.020 2 745 72 72 LEU HD2 H 0.930 0.020 2 746 72 72 LEU HG H 1.222 0.020 1 747 72 72 LEU C C 176.980 0.400 1 748 72 72 LEU CA C 58.230 0.400 1 749 72 72 LEU CB C 41.680 0.400 1 750 72 72 LEU CD1 C 26.890 0.400 1 751 72 72 LEU CD2 C 24.930 0.400 1 752 72 72 LEU CG C 27.590 0.400 1 753 72 72 LEU N N 121.520 0.400 1 754 73 73 ARG H H 8.087 0.020 1 755 73 73 ARG HA H 4.218 0.020 1 756 73 73 ARG HB2 H 2.043 0.020 2 757 73 73 ARG HB3 H 1.853 0.020 2 758 73 73 ARG HD2 H 3.212 0.020 2 759 73 73 ARG HD3 H 3.212 0.020 2 760 73 73 ARG HG2 H 1.665 0.020 2 761 73 73 ARG HG3 H 1.665 0.020 2 762 73 73 ARG C C 178.300 0.400 1 763 73 73 ARG CA C 60.580 0.400 1 764 73 73 ARG CB C 29.300 0.400 1 765 73 73 ARG CD C 43.200 0.400 1 766 73 73 ARG CG C 27.670 0.400 1 767 73 73 ARG N N 118.920 0.400 1 768 74 74 THR H H 8.353 0.020 1 769 74 74 THR HA H 3.692 0.020 1 770 74 74 THR HB H 4.179 0.020 1 771 74 74 THR HG2 H 1.145 0.020 1 772 74 74 THR C C 174.750 0.400 1 773 74 74 THR CA C 67.290 0.400 1 774 74 74 THR CB C 68.850 0.400 1 775 74 74 THR CG2 C 21.890 0.400 1 776 74 74 THR N N 115.210 0.400 1 777 75 75 GLU H H 7.958 0.020 1 778 75 75 GLU HA H 4.083 0.020 1 779 75 75 GLU HB2 H 1.998 0.020 2 780 75 75 GLU HB3 H 1.998 0.020 2 781 75 75 GLU HG2 H 2.322 0.020 2 782 75 75 GLU HG3 H 2.322 0.020 2 783 75 75 GLU C C 178.960 0.400 1 784 75 75 GLU CA C 59.450 0.400 1 785 75 75 GLU CB C 29.090 0.400 1 786 75 75 GLU CG C 35.930 0.400 1 787 75 75 GLU N N 123.500 0.400 1 788 76 76 LEU H H 8.349 0.020 1 789 76 76 LEU HA H 3.803 0.020 1 790 76 76 LEU HB2 H 1.754 0.020 2 791 76 76 LEU HB3 H 1.215 0.020 2 792 76 76 LEU HD1 H 0.919 0.020 2 793 76 76 LEU HD2 H 0.370 0.020 2 794 76 76 LEU HG H 1.464 0.020 1 795 76 76 LEU C C 179.290 0.400 1 796 76 76 LEU CA C 58.410 0.400 1 797 76 76 LEU CB C 40.060 0.400 1 798 76 76 LEU CD1 C 22.700 0.400 1 799 76 76 LEU CD2 C 22.700 0.400 1 800 76 76 LEU CG C 26.710 0.400 1 801 76 76 LEU N N 119.820 0.400 1 802 77 77 LEU H H 8.411 0.020 1 803 77 77 LEU HA H 4.127 0.020 1 804 77 77 LEU HB2 H 1.760 0.020 2 805 77 77 LEU HB3 H 1.760 0.020 2 806 77 77 LEU HD1 H 0.902 0.020 2 807 77 77 LEU HD2 H 0.902 0.020 2 808 77 77 LEU HG H 1.455 0.020 1 809 77 77 LEU C C 181.940 0.400 1 810 77 77 LEU CA C 58.750 0.400 1 811 77 77 LEU CB C 42.020 0.400 1 812 77 77 LEU CD1 C 24.380 0.400 1 813 77 77 LEU CD2 C 24.380 0.400 1 814 77 77 LEU CG C 27.190 0.400 1 815 77 77 LEU N N 122.290 0.400 1 816 78 78 ARG H H 7.858 0.020 1 817 78 78 ARG HA H 4.057 0.020 1 818 78 78 ARG HB2 H 1.979 0.020 2 819 78 78 ARG HB3 H 1.979 0.020 2 820 78 78 ARG HD2 H 3.170 0.020 2 821 78 78 ARG HD3 H 3.170 0.020 2 822 78 78 ARG HG2 H 1.765 0.020 2 823 78 78 ARG HG3 H 1.765 0.020 2 824 78 78 ARG C C 177.890 0.400 1 825 78 78 ARG CA C 59.680 0.400 1 826 78 78 ARG CB C 30.190 0.400 1 827 78 78 ARG CD C 43.490 0.400 1 828 78 78 ARG CG C 27.710 0.400 1 829 78 78 ARG N N 121.050 0.400 1 830 79 79 ARG H H 7.306 0.020 1 831 79 79 ARG HA H 4.296 0.020 1 832 79 79 ARG HB2 H 2.150 0.020 2 833 79 79 ARG HB3 H 1.731 0.020 2 834 79 79 ARG HD2 H 3.085 0.020 2 835 79 79 ARG HD3 H 3.085 0.020 2 836 79 79 ARG HG2 H 1.425 0.020 2 837 79 79 ARG HG3 H 1.425 0.020 2 838 79 79 ARG C C 176.010 0.400 1 839 79 79 ARG CA C 56.210 0.400 1 840 79 79 ARG CB C 31.890 0.400 1 841 79 79 ARG CD C 43.735 0.400 1 842 79 79 ARG CG C 27.500 0.400 1 843 79 79 ARG N N 116.750 0.400 1 844 80 80 GLY H H 8.105 0.020 1 845 80 80 GLY HA2 H 4.143 0.020 2 846 80 80 GLY HA3 H 3.811 0.020 2 847 80 80 GLY C C 174.020 0.400 1 848 80 80 GLY CA C 46.250 0.400 1 849 80 80 GLY N N 108.870 0.400 1 850 81 81 ILE H H 8.095 0.020 1 851 81 81 ILE HA H 4.129 0.020 1 852 81 81 ILE HB H 1.459 0.020 1 853 81 81 ILE HD1 H 0.745 0.020 1 854 81 81 ILE HG12 H 1.505 0.020 2 855 81 81 ILE HG13 H 1.742 0.020 2 856 81 81 ILE HG2 H 0.895 0.020 1 857 81 81 ILE C C 174.810 0.400 1 858 81 81 ILE CA C 61.200 0.400 1 859 81 81 ILE CB C 40.410 0.400 1 860 81 81 ILE CD1 C 15.460 0.400 1 861 81 81 ILE CG1 C 27.540 0.400 1 862 81 81 ILE CG2 C 18.560 0.400 1 863 81 81 ILE N N 122.480 0.400 1 864 82 82 VAL H H 8.011 0.020 1 865 82 82 VAL HA H 3.560 0.020 1 866 82 82 VAL HB H 1.522 0.020 1 867 82 82 VAL HG1 H 0.966 0.020 2 868 82 82 VAL HG2 H -0.211 0.020 2 869 82 82 VAL C C 173.600 0.400 1 870 82 82 VAL CA C 63.620 0.400 1 871 82 82 VAL CB C 33.300 0.400 1 872 82 82 VAL CG1 C 22.110 0.400 1 873 82 82 VAL CG2 C 19.730 0.400 1 874 82 82 VAL N N 127.970 0.400 1 875 83 83 PHE H H 7.736 0.020 1 876 83 83 PHE HA H 5.242 0.020 1 877 83 83 PHE HB2 H 2.921 0.020 2 878 83 83 PHE HB3 H 2.921 0.020 2 879 83 83 PHE HD1 H 7.059 0.020 1 880 83 83 PHE HD2 H 7.059 0.020 1 881 83 83 PHE HE1 H 7.106 0.020 1 882 83 83 PHE HE2 H 7.106 0.020 1 883 83 83 PHE C C 172.080 0.400 1 884 83 83 PHE CA C 56.760 0.400 1 885 83 83 PHE CB C 41.830 0.400 1 886 83 83 PHE N N 127.370 0.400 1 887 84 84 ALA H H 8.778 0.020 1 888 84 84 ALA HA H 4.824 0.020 1 889 84 84 ALA HB H 1.250 0.020 1 890 84 84 ALA C C 174.780 0.400 1 891 84 84 ALA CA C 49.810 0.400 1 892 84 84 ALA CB C 23.420 0.400 1 893 84 84 ALA N N 129.780 0.400 1 894 85 85 MET H H 8.542 0.020 1 895 85 85 MET HA H 5.267 0.020 1 896 85 85 MET HB2 H 1.986 0.020 2 897 85 85 MET HB3 H 1.648 0.020 2 898 85 85 MET HE H 2.041 0.020 1 899 85 85 MET HG2 H 2.342 0.020 2 900 85 85 MET HG3 H 2.342 0.020 2 901 85 85 MET C C 173.550 0.400 1 902 85 85 MET CA C 54.530 0.400 1 903 85 85 MET CB C 39.520 0.400 1 904 85 85 MET CE C 17.250 0.400 1 905 85 85 MET CG C 33.140 0.400 1 906 85 85 MET N N 114.040 0.400 1 907 86 86 ALA H H 9.024 0.020 1 908 86 86 ALA HA H 5.641 0.020 1 909 86 86 ALA HB H 0.992 0.020 1 910 86 86 ALA C C 175.780 0.400 1 911 86 86 ALA CA C 49.640 0.400 1 912 86 86 ALA CB C 23.930 0.400 1 913 86 86 ALA N N 121.860 0.400 1 914 87 87 ARG H H 7.266 0.020 1 915 87 87 ARG HA H 3.764 0.020 1 916 87 87 ARG HB2 H 2.260 0.020 2 917 87 87 ARG HB3 H 1.930 0.020 2 918 87 87 ARG HD2 H 3.080 0.020 2 919 87 87 ARG HD3 H 3.080 0.020 2 920 87 87 ARG HG2 H 1.665 0.020 2 921 87 87 ARG HG3 H 1.665 0.020 2 922 87 87 ARG C C 173.910 0.400 1 923 87 87 ARG CA C 57.920 0.400 1 924 87 87 ARG CB C 26.000 0.400 1 925 87 87 ARG CD C 42.380 0.400 1 926 87 87 ARG CG C 27.630 0.400 1 927 87 87 ARG N N 112.560 0.400 1 928 88 88 VAL H H 7.171 0.020 1 929 88 88 VAL HA H 3.774 0.020 1 930 88 88 VAL HB H 1.753 0.020 1 931 88 88 VAL HG1 H 0.766 0.020 2 932 88 88 VAL HG2 H 0.766 0.020 2 933 88 88 VAL C C 176.150 0.400 1 934 88 88 VAL CA C 62.270 0.400 1 935 88 88 VAL CB C 31.980 0.400 1 936 88 88 VAL CG1 C 21.140 0.400 1 937 88 88 VAL CG2 C 21.140 0.400 1 938 88 88 VAL N N 117.400 0.400 1 939 89 89 LYS H H 9.235 0.020 1 940 89 89 LYS HA H 3.821 0.020 1 941 89 89 LYS HB2 H 1.936 0.020 2 942 89 89 LYS HB3 H 1.936 0.020 2 943 89 89 LYS HD2 H 1.690 0.020 2 944 89 89 LYS HD3 H 1.690 0.020 2 945 89 89 LYS HE2 H 3.080 0.020 2 946 89 89 LYS HE3 H 3.080 0.020 2 947 89 89 LYS HG2 H 1.485 0.020 2 948 89 89 LYS HG3 H 1.485 0.020 2 949 89 89 LYS CA C 56.440 0.400 1 950 89 89 LYS CB C 33.430 0.400 1 951 89 89 LYS CD C 29.740 0.400 1 952 89 89 LYS CE C 42.110 0.400 1 953 89 89 LYS CG C 24.700 0.400 1 954 89 89 LYS N N 130.660 0.400 1 955 90 90 GLN HA H 3.930 0.020 1 956 90 90 GLN HB2 H 2.169 0.020 2 957 90 90 GLN HB3 H 2.169 0.020 2 958 90 90 GLN HE21 H 6.853 0.020 2 959 90 90 GLN HE22 H 7.690 0.020 2 960 90 90 GLN HG2 H 2.435 0.020 2 961 90 90 GLN HG3 H 2.435 0.020 2 962 90 90 GLN C C 177.600 0.400 1 963 90 90 GLN CA C 60.040 0.400 1 964 90 90 GLN CB C 28.370 0.400 1 965 90 90 GLN CG C 33.170 0.400 1 966 90 90 GLN NE2 N 112.375 0.400 1 967 91 91 ASP H H 8.677 0.020 1 968 91 91 ASP HA H 4.349 0.020 1 969 91 91 ASP HB2 H 2.718 0.020 2 970 91 91 ASP HB3 H 2.538 0.020 2 971 91 91 ASP C C 178.810 0.400 1 972 91 91 ASP CA C 57.640 0.400 1 973 91 91 ASP CB C 40.400 0.400 1 974 91 91 ASP N N 116.100 0.400 1 975 92 92 LEU H H 7.400 0.020 1 976 92 92 LEU HA H 4.230 0.020 1 977 92 92 LEU HB2 H 1.948 0.020 2 978 92 92 LEU HB3 H 1.948 0.020 2 979 92 92 LEU HD1 H 0.798 0.020 2 980 92 92 LEU HD2 H 0.798 0.020 2 981 92 92 LEU HG H 1.610 0.020 1 982 92 92 LEU C C 178.190 0.400 1 983 92 92 LEU CA C 57.680 0.400 1 984 92 92 LEU CB C 40.430 0.400 1 985 92 92 LEU CD1 C 23.440 0.400 1 986 92 92 LEU CD2 C 23.440 0.400 1 987 92 92 LEU CG C 27.320 0.400 1 988 92 92 LEU N N 121.740 0.400 1 989 93 93 ARG H H 8.297 0.020 1 990 93 93 ARG HA H 3.560 0.020 1 991 93 93 ARG HB2 H 1.954 0.020 2 992 93 93 ARG HB3 H 1.954 0.020 2 993 93 93 ARG HD2 H 3.260 0.020 2 994 93 93 ARG HD3 H 3.260 0.020 2 995 93 93 ARG HG2 H 1.735 0.020 2 996 93 93 ARG HG3 H 1.735 0.020 2 997 93 93 ARG C C 178.180 0.400 1 998 93 93 ARG CA C 61.290 0.400 1 999 93 93 ARG CB C 30.210 0.400 1 1000 93 93 ARG CD C 43.040 0.400 1 1001 93 93 ARG CG C 27.630 0.400 1 1002 93 93 ARG N N 121.070 0.400 1 1003 94 94 GLU H H 8.252 0.020 1 1004 94 94 GLU HA H 4.208 0.020 1 1005 94 94 GLU HB2 H 1.982 0.020 2 1006 94 94 GLU HB3 H 2.106 0.020 2 1007 94 94 GLU HG2 H 2.434 0.020 2 1008 94 94 GLU HG3 H 2.434 0.020 2 1009 94 94 GLU C C 178.130 0.400 1 1010 94 94 GLU CA C 59.070 0.400 1 1011 94 94 GLU CB C 28.880 0.400 1 1012 94 94 GLU CG C 36.370 0.400 1 1013 94 94 GLU N N 116.400 0.400 1 1014 95 95 SER HA H 3.955 0.020 1 1015 95 95 SER HB2 H 4.364 0.020 2 1016 95 95 SER HB3 H 4.364 0.020 2 1017 95 95 SER C C 177.150 0.400 1 1018 95 95 SER CA C 58.770 0.400 1 1019 95 95 SER CB C 61.790 0.400 1 1020 96 96 LEU H H 8.595 0.020 1 1021 96 96 LEU HA H 3.884 0.020 1 1022 96 96 LEU HB2 H 2.190 0.020 2 1023 96 96 LEU HB3 H 2.190 0.020 2 1024 96 96 LEU HD1 H 0.880 0.020 2 1025 96 96 LEU HD2 H 0.668 0.020 2 1026 96 96 LEU HG H 1.879 0.020 1 1027 96 96 LEU C C 179.470 0.400 1 1028 96 96 LEU CA C 58.310 0.400 1 1029 96 96 LEU CB C 42.200 0.400 1 1030 96 96 LEU CD1 C 24.530 0.400 1 1031 96 96 LEU CD2 C 24.600 0.400 1 1032 96 96 LEU CG C 26.640 0.400 1 1033 96 96 LEU N N 120.380 0.400 1 1034 97 97 ARG H H 8.462 0.020 1 1035 97 97 ARG HA H 4.015 0.020 1 1036 97 97 ARG HB2 H 1.884 0.020 2 1037 97 97 ARG HB3 H 1.884 0.020 2 1038 97 97 ARG HD2 H 3.204 0.020 2 1039 97 97 ARG HD3 H 3.204 0.020 2 1040 97 97 ARG HG2 H 1.752 0.020 2 1041 97 97 ARG HG3 H 1.752 0.020 2 1042 97 97 ARG C C 180.230 0.400 1 1043 97 97 ARG CA C 59.720 0.400 1 1044 97 97 ARG CB C 30.200 0.400 1 1045 97 97 ARG CD C 43.470 0.400 1 1046 97 97 ARG CG C 27.650 0.400 1 1047 97 97 ARG N N 122.340 0.400 1 1048 98 98 ALA H H 8.404 0.020 1 1049 98 98 ALA HA H 4.119 0.020 1 1050 98 98 ALA HB H 1.535 0.020 1 1051 98 98 ALA C C 178.530 0.400 1 1052 98 98 ALA CA C 55.150 0.400 1 1053 98 98 ALA CB C 18.290 0.400 1 1054 98 98 ALA N N 123.650 0.400 1 1055 99 99 ALA H H 7.482 0.020 1 1056 99 99 ALA HA H 4.463 0.020 1 1057 99 99 ALA HB H 1.471 0.020 1 1058 99 99 ALA C C 176.590 0.400 1 1059 99 99 ALA CA C 52.250 0.400 1 1060 99 99 ALA CB C 20.100 0.400 1 1061 99 99 ALA N N 117.720 0.400 1 1062 100 100 SER H H 7.942 0.020 1 1063 100 100 SER HA H 4.315 0.020 1 1064 100 100 SER HB2 H 4.153 0.020 2 1065 100 100 SER HB3 H 4.153 0.020 2 1066 100 100 SER C C 178.140 0.400 1 1067 100 100 SER CA C 60.580 0.400 1 1068 100 100 SER CB C 61.740 0.400 1 1069 100 100 SER N N 110.480 0.400 1 1070 101 101 LEU H H 7.946 0.020 1 1071 101 101 LEU HA H 4.345 0.020 1 1072 101 101 LEU HB2 H 1.589 0.020 2 1073 101 101 LEU HB3 H 1.589 0.020 2 1074 101 101 LEU HD1 H 0.878 0.020 2 1075 101 101 LEU HD2 H 0.878 0.020 2 1076 101 101 LEU HG H 1.476 0.020 1 1077 101 101 LEU C C 178.380 0.400 1 1078 101 101 LEU CA C 55.470 0.400 1 1079 101 101 LEU CB C 39.480 0.400 1 1080 101 101 LEU CD1 C 23.520 0.400 1 1081 101 101 LEU CD2 C 23.520 0.400 1 1082 101 101 LEU CG C 27.800 0.400 1 1083 101 101 LEU N N 117.200 0.400 1 1084 102 102 LEU H H 7.244 0.020 1 1085 102 102 LEU HA H 3.710 0.020 1 1086 102 102 LEU HB2 H 1.785 0.020 2 1087 102 102 LEU HB3 H 1.785 0.020 2 1088 102 102 LEU HD1 H 0.820 0.020 2 1089 102 102 LEU HD2 H 0.820 0.020 2 1090 102 102 LEU HG H 1.127 0.020 1 1091 102 102 LEU C C 177.790 0.400 1 1092 102 102 LEU CA C 59.190 0.400 1 1093 102 102 LEU CB C 41.870 0.400 1 1094 102 102 LEU CD1 C 24.960 0.400 1 1095 102 102 LEU CD2 C 24.960 0.400 1 1096 102 102 LEU CG C 27.210 0.400 1 1097 102 102 LEU N N 121.810 0.400 1 1098 103 103 ASP H H 8.194 0.020 1 1099 103 103 ASP HA H 4.360 0.020 1 1100 103 103 ASP HB2 H 2.581 0.020 2 1101 103 103 ASP HB3 H 2.581 0.020 2 1102 103 103 ASP C C 177.390 0.400 1 1103 103 103 ASP CA C 56.540 0.400 1 1104 103 103 ASP CB C 40.700 0.400 1 1105 103 103 ASP N N 115.500 0.400 1 1106 104 104 LYS H H 6.916 0.020 1 1107 104 104 LYS HA H 4.023 0.020 1 1108 104 104 LYS HB2 H 1.784 0.020 2 1109 104 104 LYS HB3 H 1.784 0.020 2 1110 104 104 LYS HD2 H 1.331 0.020 2 1111 104 104 LYS HD3 H 1.331 0.020 2 1112 104 104 LYS HE2 H 2.593 0.020 2 1113 104 104 LYS HE3 H 2.593 0.020 2 1114 104 104 LYS HG2 H 1.622 0.020 2 1115 104 104 LYS HG3 H 1.585 0.020 2 1116 104 104 LYS C C 177.880 0.400 1 1117 104 104 LYS CA C 59.010 0.400 1 1118 104 104 LYS CB C 33.370 0.400 1 1119 104 104 LYS CD C 29.850 0.400 1 1120 104 104 LYS CE C 41.400 0.400 1 1121 104 104 LYS CG C 25.450 0.400 1 1122 104 104 LYS N N 117.940 0.400 1 1123 105 105 ILE H H 7.792 0.020 1 1124 105 105 ILE HA H 3.755 0.020 1 1125 105 105 ILE HB H 1.673 0.020 1 1126 105 105 ILE HD1 H 0.892 0.020 1 1127 105 105 ILE HG12 H 1.287 0.020 2 1128 105 105 ILE HG13 H 1.610 0.020 2 1129 105 105 ILE HG2 H 0.963 0.020 1 1130 105 105 ILE C C 177.280 0.400 1 1131 105 105 ILE CA C 64.970 0.400 1 1132 105 105 ILE CB C 40.190 0.400 1 1133 105 105 ILE CD1 C 15.350 0.400 1 1134 105 105 ILE CG1 C 27.470 0.400 1 1135 105 105 ILE CG2 C 16.670 0.400 1 1136 105 105 ILE N N 118.400 0.400 1 1137 106 106 GLY H H 8.137 0.020 1 1138 106 106 GLY HA2 H 4.379 0.020 2 1139 106 106 GLY HA3 H 3.626 0.020 2 1140 106 106 GLY C C 175.150 0.400 1 1141 106 106 GLY CA C 44.830 0.400 1 1142 106 106 GLY N N 108.730 0.400 1 1143 107 107 GLU H H 9.100 0.020 1 1144 107 107 GLU HA H 3.697 0.020 1 1145 107 107 GLU HB2 H 1.938 0.020 2 1146 107 107 GLU HB3 H 1.938 0.020 2 1147 107 107 GLU HG2 H 2.242 0.020 2 1148 107 107 GLU HG3 H 2.242 0.020 2 1149 107 107 GLU C C 177.330 0.400 1 1150 107 107 GLU CA C 60.330 0.400 1 1151 107 107 GLU CB C 29.540 0.400 1 1152 107 107 GLU CG C 37.470 0.400 1 1153 107 107 GLU N N 126.640 0.400 1 1154 108 108 ASP H H 8.609 0.020 1 1155 108 108 ASP HA H 4.205 0.020 1 1156 108 108 ASP HB2 H 2.528 0.020 2 1157 108 108 ASP HB3 H 2.528 0.020 2 1158 108 108 ASP C C 175.600 0.400 1 1159 108 108 ASP CA C 54.510 0.400 1 1160 108 108 ASP CB C 38.940 0.400 1 1161 108 108 ASP N N 114.710 0.400 1 1162 109 109 HIS H H 7.786 0.020 1 1163 109 109 HIS HA H 4.412 0.020 1 1164 109 109 HIS HB2 H 3.564 0.020 2 1165 109 109 HIS HB3 H 2.961 0.020 2 1166 109 109 HIS HD2 H 6.930 0.020 1 1167 109 109 HIS HE1 H 8.157 0.020 1 1168 109 109 HIS C C 171.200 0.400 1 1169 109 109 HIS CA C 55.060 0.400 1 1170 109 109 HIS CB C 28.980 0.400 1 1171 109 109 HIS N N 116.810 0.400 1 1172 110 110 ILE H H 6.622 0.020 1 1173 110 110 ILE HA H 4.422 0.020 1 1174 110 110 ILE HB H 1.719 0.020 1 1175 110 110 ILE HD1 H 0.618 0.020 1 1176 110 110 ILE HG12 H 1.023 0.020 2 1177 110 110 ILE HG13 H 1.431 0.020 2 1178 110 110 ILE HG2 H 0.618 0.020 1 1179 110 110 ILE C C 174.590 0.400 1 1180 110 110 ILE CA C 59.900 0.400 1 1181 110 110 ILE CB C 38.370 0.400 1 1182 110 110 ILE CD1 C 12.980 0.400 1 1183 110 110 ILE CG1 C 26.950 0.400 1 1184 110 110 ILE CG2 C 17.290 0.400 1 1185 110 110 ILE N N 118.740 0.400 1 1186 111 111 PHE H H 8.859 0.020 1 1187 111 111 PHE HA H 4.980 0.020 1 1188 111 111 PHE HB2 H 3.458 0.020 2 1189 111 111 PHE HB3 H 2.640 0.020 2 1190 111 111 PHE HD1 H 7.255 0.020 1 1191 111 111 PHE HD2 H 7.255 0.020 1 1192 111 111 PHE HE1 H 7.189 0.020 1 1193 111 111 PHE HE2 H 7.189 0.020 1 1194 111 111 PHE CA C 56.850 0.400 1 1195 111 111 PHE CB C 42.950 0.400 1 1196 111 111 PHE N N 124.030 0.400 1 1197 112 112 MET HA H 4.365 0.020 1 1198 112 112 MET HB2 H 2.243 0.020 2 1199 112 112 MET HB3 H 2.243 0.020 2 1200 112 112 MET HE H 2.137 0.020 1 1201 112 112 MET HG2 H 2.645 0.020 2 1202 112 112 MET HG3 H 2.645 0.020 2 1203 112 112 MET C C 176.510 0.400 1 1204 112 112 MET CA C 58.550 0.400 1 1205 112 112 MET CB C 33.750 0.400 1 1206 112 112 MET CG C 32.440 0.400 1 1207 113 113 THR H H 7.321 0.020 1 1208 113 113 THR HA H 4.815 0.020 1 1209 113 113 THR HB H 4.530 0.020 1 1210 113 113 THR HG2 H 1.204 0.020 1 1211 113 113 THR C C 173.410 0.400 1 1212 113 113 THR CA C 58.610 0.400 1 1213 113 113 THR CB C 73.020 0.400 1 1214 113 113 THR CG2 C 21.800 0.400 1 1215 113 113 THR N N 103.030 0.400 1 1216 114 114 LEU H H 9.420 0.020 1 1217 114 114 LEU HA H 4.574 0.020 1 1218 114 114 LEU HB2 H 1.684 0.020 2 1219 114 114 LEU HB3 H 1.684 0.020 2 1220 114 114 LEU HD1 H 1.026 0.020 2 1221 114 114 LEU HD2 H 1.026 0.020 2 1222 114 114 LEU HG H 1.533 0.020 1 1223 114 114 LEU CA C 58.600 0.400 1 1224 114 114 LEU CB C 39.450 0.400 1 1225 114 114 LEU CD1 C 23.130 0.400 1 1226 114 114 LEU CD2 C 23.130 0.400 1 1227 114 114 LEU CG C 26.980 0.400 1 1228 114 114 LEU N N 121.990 0.400 1 1229 115 115 PRO HA H 4.104 0.020 1 1230 115 115 PRO HB2 H 2.287 0.020 2 1231 115 115 PRO HB3 H 2.287 0.020 2 1232 115 115 PRO HD2 H 3.439 0.020 2 1233 115 115 PRO HD3 H 3.300 0.020 2 1234 115 115 PRO HG2 H 1.741 0.020 2 1235 115 115 PRO HG3 H 1.741 0.020 2 1236 115 115 PRO C C 179.440 0.400 1 1237 115 115 PRO CA C 67.020 0.400 1 1238 115 115 PRO CB C 31.330 0.400 1 1239 115 115 PRO CD C 49.800 0.400 1 1240 115 115 PRO CG C 28.500 0.400 1 1241 116 116 THR H H 7.311 0.020 1 1242 116 116 THR HA H 3.982 0.020 1 1243 116 116 THR HB H 4.320 0.020 1 1244 116 116 THR HG2 H 1.461 0.020 1 1245 116 116 THR C C 176.530 0.400 1 1246 116 116 THR CA C 66.310 0.400 1 1247 116 116 THR CB C 69.040 0.400 1 1248 116 116 THR CG2 C 23.250 0.400 1 1249 116 116 THR N N 109.300 0.400 1 1250 117 117 ALA H H 7.216 0.020 1 1251 117 117 ALA HA H 2.389 0.020 1 1252 117 117 ALA HB H 1.102 0.020 1 1253 117 117 ALA C C 178.130 0.400 1 1254 117 117 ALA CA C 54.710 0.400 1 1255 117 117 ALA CB C 18.930 0.400 1 1256 117 117 ALA N N 126.710 0.400 1 1257 118 118 VAL H H 7.880 0.020 1 1258 118 118 VAL HA H 3.157 0.020 1 1259 118 118 VAL HB H 1.943 0.020 1 1260 118 118 VAL HG1 H 0.744 0.020 2 1261 118 118 VAL HG2 H 0.744 0.020 2 1262 118 118 VAL C C 177.990 0.400 1 1263 118 118 VAL CA C 67.040 0.400 1 1264 118 118 VAL CB C 31.640 0.400 1 1265 118 118 VAL CG1 C 21.670 0.400 1 1266 118 118 VAL CG2 C 21.720 0.400 1 1267 118 118 VAL N N 117.000 0.400 1 1268 119 119 GLN H H 7.950 0.020 1 1269 119 119 GLN HA H 3.890 0.020 1 1270 119 119 GLN HB2 H 1.990 0.020 2 1271 119 119 GLN HB3 H 1.990 0.020 2 1272 119 119 GLN HE21 H 6.835 0.020 2 1273 119 119 GLN HE22 H 7.397 0.020 2 1274 119 119 GLN HG2 H 2.354 0.020 2 1275 119 119 GLN HG3 H 2.354 0.020 2 1276 119 119 GLN C C 178.110 0.400 1 1277 119 119 GLN CA C 59.230 0.400 1 1278 119 119 GLN CB C 28.660 0.400 1 1279 119 119 GLN CG C 33.830 0.400 1 1280 119 119 GLN N N 118.630 0.400 1 1281 119 119 GLN NE2 N 111.725 0.400 1 1282 120 120 ALA H H 7.564 0.020 1 1283 120 120 ALA HA H 3.959 0.020 1 1284 120 120 ALA HB H 1.615 0.020 1 1285 120 120 ALA C C 180.220 0.400 1 1286 120 120 ALA CA C 55.480 0.400 1 1287 120 120 ALA CB C 19.420 0.400 1 1288 120 120 ALA N N 121.790 0.400 1 1289 121 121 PHE H H 7.905 0.020 1 1290 121 121 PHE HA H 4.120 0.020 1 1291 121 121 PHE HB2 H 2.795 0.020 2 1292 121 121 PHE HB3 H 2.329 0.020 2 1293 121 121 PHE HD1 H 6.967 0.020 1 1294 121 121 PHE HD2 H 6.967 0.020 1 1295 121 121 PHE C C 178.960 0.400 1 1296 121 121 PHE CA C 61.120 0.400 1 1297 121 121 PHE CB C 38.660 0.400 1 1298 121 121 PHE N N 120.960 0.400 1 1299 122 122 ARG H H 8.223 0.020 1 1300 122 122 ARG HA H 3.456 0.020 1 1301 122 122 ARG HB2 H 1.922 0.020 2 1302 122 122 ARG HB3 H 1.922 0.020 2 1303 122 122 ARG HD2 H 3.105 0.020 2 1304 122 122 ARG HD3 H 3.105 0.020 2 1305 122 122 ARG HG2 H 1.797 0.020 2 1306 122 122 ARG HG3 H 1.797 0.020 2 1307 122 122 ARG C C 177.740 0.400 1 1308 122 122 ARG CA C 59.720 0.400 1 1309 122 122 ARG CB C 30.110 0.400 1 1310 122 122 ARG CD C 43.490 0.400 1 1311 122 122 ARG CG C 28.700 0.400 1 1312 122 122 ARG N N 119.580 0.400 1 1313 123 123 ARG H H 7.309 0.020 1 1314 123 123 ARG HA H 4.196 0.020 1 1315 123 123 ARG HB2 H 1.940 0.020 2 1316 123 123 ARG HB3 H 1.940 0.020 2 1317 123 123 ARG HD2 H 3.074 0.020 2 1318 123 123 ARG HD3 H 3.074 0.020 2 1319 123 123 ARG HG2 H 1.652 0.020 2 1320 123 123 ARG HG3 H 1.652 0.020 2 1321 123 123 ARG C C 177.170 0.400 1 1322 123 123 ARG CA C 56.190 0.400 1 1323 123 123 ARG CB C 30.370 0.400 1 1324 123 123 ARG CD C 43.420 0.400 1 1325 123 123 ARG CG C 27.330 0.400 1 1326 123 123 ARG N N 116.720 0.400 1 1327 124 124 ARG H H 7.053 0.020 1 1328 124 124 ARG HA H 4.158 0.020 1 1329 124 124 ARG HB2 H 1.928 0.020 2 1330 124 124 ARG HB3 H 1.928 0.020 2 1331 124 124 ARG HD2 H 3.075 0.020 2 1332 124 124 ARG HD3 H 3.075 0.020 2 1333 124 124 ARG HG2 H 1.338 0.020 2 1334 124 124 ARG HG3 H 1.338 0.020 2 1335 124 124 ARG C C 176.140 0.400 1 1336 124 124 ARG CA C 58.290 0.400 1 1337 124 124 ARG CB C 28.840 0.400 1 1338 124 124 ARG CD C 42.800 0.400 1 1339 124 124 ARG CG C 24.700 0.400 1 1340 124 124 ARG N N 119.440 0.400 1 stop_ save_