data_16188 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Rv2175c ; _BMRB_accession_number 16188 _BMRB_flat_file_name bmr16188.str _Entry_type original _Submission_date 2009-02-27 _Accession_date 2009-02-27 _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 Barthe Philippe . . 2 Cohen-Gonsaud Martin . . 3 Roumestand Christian . . 4 Molle Virginie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 802 "13C chemical shifts" 369 "15N chemical shifts" 152 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-07-13 update BMRB 'complete entry citation' 2009-05-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Mycobacterium tuberculosis Ser/Thr kinase substrate Rv2175c is a DNA-binding protein regulated by phosphorylation' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19457863 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cohen-Gonsaud Martin . . 2 Barthe Philippe . . 3 Canova Marc J. . 4 Stagier-Simon Charlotte . . 5 Kremer Laurent . . 6 Roumestand Christian . . 7 Molle Virginie . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 284 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19290 _Page_last 19300 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rv2175c _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rv2175c $Rv2175c 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_Rv2175c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rv2175c _Molecular_mass 15763.063 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; MPGRAPGSTLARVGSIPAGD DVLDPDEPTYDLPRVAELLG VPVSKVAQQLREGHLVAVRR AGGVVIPQVFFTNSGQVVKS LPGLLTILHDGGYRDTEIMR WLFTPDPSLTITRDGSRDAV SNARPVDALHAHQAREVVRR AQAMAY ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 GLY 4 ARG 5 ALA 6 PRO 7 GLY 8 SER 9 THR 10 LEU 11 ALA 12 ARG 13 VAL 14 GLY 15 SER 16 ILE 17 PRO 18 ALA 19 GLY 20 ASP 21 ASP 22 VAL 23 LEU 24 ASP 25 PRO 26 ASP 27 GLU 28 PRO 29 THR 30 TYR 31 ASP 32 LEU 33 PRO 34 ARG 35 VAL 36 ALA 37 GLU 38 LEU 39 LEU 40 GLY 41 VAL 42 PRO 43 VAL 44 SER 45 LYS 46 VAL 47 ALA 48 GLN 49 GLN 50 LEU 51 ARG 52 GLU 53 GLY 54 HIS 55 LEU 56 VAL 57 ALA 58 VAL 59 ARG 60 ARG 61 ALA 62 GLY 63 GLY 64 VAL 65 VAL 66 ILE 67 PRO 68 GLN 69 VAL 70 PHE 71 PHE 72 THR 73 ASN 74 SER 75 GLY 76 GLN 77 VAL 78 VAL 79 LYS 80 SER 81 LEU 82 PRO 83 GLY 84 LEU 85 LEU 86 THR 87 ILE 88 LEU 89 HIS 90 ASP 91 GLY 92 GLY 93 TYR 94 ARG 95 ASP 96 THR 97 GLU 98 ILE 99 MET 100 ARG 101 TRP 102 LEU 103 PHE 104 THR 105 PRO 106 ASP 107 PRO 108 SER 109 LEU 110 THR 111 ILE 112 THR 113 ARG 114 ASP 115 GLY 116 SER 117 ARG 118 ASP 119 ALA 120 VAL 121 SER 122 ASN 123 ALA 124 ARG 125 PRO 126 VAL 127 ASP 128 ALA 129 LEU 130 HIS 131 ALA 132 HIS 133 GLN 134 ALA 135 ARG 136 GLU 137 VAL 138 VAL 139 ARG 140 ARG 141 ALA 142 GLN 143 ALA 144 MET 145 ALA 146 TYR 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 PDB 2KFS "Nmr Structure Of Rv2175c" 99.32 148 100.00 100.00 6.05e-97 DBJ BAH26468 "hypothetical regulatory protein [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 146 99.32 99.32 4.07e-97 DBJ BAL66184 "putative regulatory protein [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 91.78 134 99.25 100.00 6.43e-89 DBJ BAQ06242 "putative regulatory protein [Mycobacterium tuberculosis str. Kurono]" 91.78 134 99.25 100.00 6.43e-89 EMBL CAL72178 "conserved hypothetical regulatory protein [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 146 99.32 99.32 4.07e-97 EMBL CCC27256 "conserved hypothetical regulatory protein [Mycobacterium africanum GM041182]" 100.00 146 99.32 99.32 4.07e-97 EMBL CCC44529 "conserved hypothetical regulatory protein [Mycobacterium canettii CIPT 140010059]" 100.00 146 100.00 100.00 1.85e-98 EMBL CCC64767 "conserved hypothetical regulatory protein [Mycobacterium bovis BCG str. Moreau RDJ]" 100.00 146 99.32 99.32 4.07e-97 EMBL CCE37647 "unnamed protein product [Mycobacterium tuberculosis UT205]" 100.00 146 100.00 100.00 1.85e-98 GB AAK46516 "conserved hypothetical protein [Mycobacterium tuberculosis CDC1551]" 100.00 154 100.00 100.00 1.65e-98 GB ABQ73952 "hypothetical protein MRA_2190 [Mycobacterium tuberculosis H37Ra]" 100.00 146 100.00 100.00 1.85e-98 GB ABR06534 "conserved hypothetical regulatory protein [Mycobacterium tuberculosis F11]" 100.00 146 100.00 100.00 1.85e-98 GB ACT24868 "conserved hypothetical protein [Mycobacterium tuberculosis KZN 1435]" 100.00 146 100.00 100.00 1.85e-98 GB AEB03948 "conserved hypothetical protein [Mycobacterium tuberculosis KZN 4207]" 100.00 146 100.00 100.00 1.85e-98 REF NP_216691 "DNA-binding protein [Mycobacterium tuberculosis H37Rv]" 100.00 146 100.00 100.00 1.85e-98 REF NP_855846 "regulatory protein [Mycobacterium bovis AF2122/97]" 100.00 146 99.32 99.32 4.07e-97 REF WP_003411249 "MULTISPECIES: hypothetical protein [Mycobacterium]" 91.78 134 98.51 99.25 9.96e-88 REF WP_003900481 "MULTISPECIES: DNA-binding protein Rv2175c [Mycobacterium tuberculosis complex]" 100.00 146 100.00 100.00 1.85e-98 REF WP_003910516 "hypothetical protein [Mycobacterium bovis]" 100.00 146 99.32 99.32 4.07e-97 SP O53509 "RecName: Full=DNA-binding protein Rv2175c" 100.00 146 100.00 100.00 1.85e-98 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 $Rv2175c 'Mycobacterium tuberculosis' 83332 Bacteria . Mycobacterium tuberculosis H37rv rv2175c 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 $Rv2175c 'recombinant technology' . Escherichia coli . pET15b-TEV 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 $Rv2175c 300 mM [U-15N] 'sodium acetate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv2175c 300 mM '[U-13C; U-15N]' 'sodium acetate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv2175c 300 mM 'natural abundance' 'sodium acetate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_GIFA _Saveframe_category software _Name GIFA _Version 4.44 loop_ _Vendor _Address _Electronic_address Delsuc . . stop_ loop_ _Task processing stop_ _Details . save_ save_CINDY _Saveframe_category software _Name CINDY _Version 1.7a loop_ _Vendor _Address _Electronic_address Padilla ; CBS, 29 rue de Navacelles F-34090 Montpellier FRANCE ; andre.padilla@cbs.cnrs.fr stop_ loop_ _Task 'data analysis' stop_ _Details 'in-house software' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . stop_ loop_ _Task '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 . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 0.0075 M pH 4.6 0.1 pH pressure 1 . atm temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $GIFA stop_ loop_ _Experiment_label '3D 1H-15N 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 Rv2175c _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.663 0.001 1 2 1 1 MET HA H 4.916 0.001 1 3 1 1 MET HB2 H 2.181 0.001 2 4 1 1 MET HB3 H 2.061 0.001 2 5 1 1 MET HE H 2.071 0.001 1 6 1 1 MET HG2 H 2.721 0.001 2 7 1 1 MET HG3 H 2.661 0.001 2 8 1 1 MET CA C 53.601 0.001 1 9 1 1 MET N N 124.111 0.001 1 10 2 2 PRO HA H 4.561 0.001 1 11 2 2 PRO HD2 H 3.897 0.001 2 12 2 2 PRO HD3 H 3.797 0.001 2 13 2 2 PRO C C 177.451 0.001 1 14 2 2 PRO CA C 63.621 0.001 1 15 2 2 PRO CB C 32.431 0.001 1 16 3 3 GLY H H 8.523 0.001 1 17 3 3 GLY HA2 H 4.067 0.001 2 18 3 3 GLY HA3 H 4.067 0.001 2 19 3 3 GLY CA C 45.271 0.001 1 20 3 3 GLY N N 109.381 0.001 1 21 4 4 ARG H H 8.196 0.001 1 22 4 4 ARG HA H 4.486 0.001 1 23 4 4 ARG HB2 H 1.941 0.001 2 24 4 4 ARG HB3 H 1.841 0.001 2 25 4 4 ARG HD2 H 3.151 0.001 2 26 4 4 ARG HD3 H 3.151 0.001 2 27 4 4 ARG HG2 H 1.841 0.001 2 28 4 4 ARG HG3 H 1.721 0.001 2 29 4 4 ARG C C 175.881 0.001 1 30 4 4 ARG CA C 63.261 0.001 1 31 4 4 ARG CB C 31.441 0.001 1 32 4 4 ARG N N 120.571 0.001 1 33 5 5 ALA H H 8.511 0.001 1 34 5 5 ALA HA H 4.691 0.001 1 35 5 5 ALA HB H 1.486 0.001 1 36 5 5 ALA CA C 50.721 0.001 1 37 5 5 ALA N N 127.261 0.001 1 38 6 6 PRO HA H 4.542 0.001 1 39 6 6 PRO HB2 H 2.432 0.001 2 40 6 6 PRO HB3 H 2.191 0.001 2 41 6 6 PRO HD2 H 3.901 0.001 2 42 6 6 PRO HD3 H 3.770 0.001 2 43 6 6 PRO HG2 H 2.077 0.001 2 44 6 6 PRO HG3 H 2.077 0.001 2 45 6 6 PRO C C 177.791 0.001 1 46 6 6 PRO CA C 63.771 0.001 1 47 6 6 PRO CB C 32.431 0.001 1 48 7 7 GLY H H 8.582 0.001 1 49 7 7 GLY HA2 H 4.103 0.001 2 50 7 7 GLY HA3 H 4.103 0.001 2 51 7 7 GLY C C 174.511 0.001 1 52 7 7 GLY CA C 45.511 0.001 1 53 7 7 GLY N N 109.381 0.001 1 54 8 8 SER H H 8.254 0.001 1 55 8 8 SER HA H 4.637 0.001 1 56 8 8 SER HB2 H 4.084 0.001 2 57 8 8 SER HB3 H 4.084 0.001 2 58 8 8 SER C C 175.241 0.001 1 59 8 8 SER CA C 58.691 0.001 1 60 8 8 SER CB C 64.361 0.001 1 61 8 8 SER N N 115.531 0.001 1 62 9 9 THR H H 8.319 0.001 1 63 9 9 THR HA H 4.445 0.001 1 64 9 9 THR HB H 4.375 0.001 1 65 9 9 THR HG2 H 1.333 0.001 1 66 9 9 THR C C 174.791 0.001 1 67 9 9 THR CA C 62.581 0.001 1 68 9 9 THR CB C 69.861 0.001 1 69 9 9 THR N N 116.361 0.001 1 70 10 10 LEU H H 8.237 0.001 1 71 10 10 LEU HA H 4.426 0.001 1 72 10 10 LEU HB2 H 1.732 0.001 2 73 10 10 LEU HB3 H 1.732 0.001 2 74 10 10 LEU HD1 H 1.038 0.001 2 75 10 10 LEU HD2 H 0.985 0.001 2 76 10 10 LEU HG H 1.493 0.001 1 77 10 10 LEU C C 177.211 0.001 1 78 10 10 LEU CA C 55.501 0.001 1 79 10 10 LEU CB C 42.351 0.001 1 80 10 10 LEU N N 124.111 0.001 1 81 11 11 ALA H H 8.231 0.001 1 82 11 11 ALA HA H 4.392 0.001 1 83 11 11 ALA HB H 1.498 0.001 1 84 11 11 ALA C C 177.751 0.001 1 85 11 11 ALA CA C 52.851 0.001 1 86 11 11 ALA CB C 19.621 0.001 1 87 11 11 ALA N N 124.541 0.001 1 88 12 12 ARG H H 8.278 0.001 1 89 12 12 ARG HA H 4.469 0.001 1 90 12 12 ARG HB2 H 1.992 0.001 2 91 12 12 ARG HB3 H 1.901 0.001 2 92 12 12 ARG HD2 H 3.317 0.001 2 93 12 12 ARG HD3 H 3.317 0.001 2 94 12 12 ARG HG2 H 1.901 0.001 2 95 12 12 ARG HG3 H 1.750 0.001 2 96 12 12 ARG C C 173.881 0.001 1 97 12 12 ARG CA C 56.301 0.001 1 98 12 12 ARG CB C 30.811 0.001 1 99 12 12 ARG N N 119.701 0.001 1 100 13 13 VAL H H 8.171 0.001 1 101 13 13 VAL HA H 4.167 0.001 1 102 13 13 VAL HB H 2.220 0.001 1 103 13 13 VAL HG1 H 1.048 0.001 2 104 13 13 VAL HG2 H 1.048 0.001 2 105 13 13 VAL C C 176.631 0.001 1 106 13 13 VAL CA C 63.241 0.001 1 107 13 13 VAL CB C 32.701 0.001 1 108 13 13 VAL N N 120.371 0.001 1 109 14 14 GLY H H 8.435 0.001 1 110 14 14 GLY HA2 H 4.028 0.001 2 111 14 14 GLY HA3 H 4.140 0.001 2 112 14 14 GLY C C 173.991 0.001 1 113 14 14 GLY CA C 45.071 0.001 1 114 14 14 GLY N N 111.371 0.001 1 115 15 15 SER H H 8.278 0.001 1 116 15 15 SER HA H 4.508 0.001 1 117 15 15 SER HB2 H 3.964 0.001 2 118 15 15 SER HB3 H 3.964 0.001 2 119 15 15 SER C C 174.361 0.001 1 120 15 15 SER CA C 58.731 0.001 1 121 15 15 SER CB C 64.271 0.001 1 122 15 15 SER N N 115.731 0.001 1 123 16 16 ILE H H 8.272 0.001 1 124 16 16 ILE HA H 4.527 0.001 1 125 16 16 ILE HB H 1.893 0.001 1 126 16 16 ILE HD1 H 0.922 0.001 4 127 16 16 ILE HG12 H 1.749 0.001 2 128 16 16 ILE HG13 H 1.749 0.001 2 129 16 16 ILE HG2 H 1.042 0.001 4 130 16 16 ILE CA C 58.791 0.001 1 131 16 16 ILE N N 123.531 0.001 1 132 17 17 PRO HA H 4.582 0.001 1 133 17 17 PRO HB2 H 2.345 0.001 2 134 17 17 PRO HB3 H 2.108 0.001 2 135 17 17 PRO HD2 H 3.574 0.001 2 136 17 17 PRO HD3 H 3.574 0.001 2 137 17 17 PRO HG2 H 2.345 0.001 2 138 17 17 PRO HG3 H 2.108 0.001 2 139 17 17 PRO C C 175.731 0.001 1 140 17 17 PRO CA C 63.201 0.001 1 141 17 17 PRO CB C 32.521 0.001 1 142 18 18 ALA H H 7.974 0.001 1 143 18 18 ALA HA H 4.759 0.001 1 144 18 18 ALA HB H 1.316 0.001 1 145 18 18 ALA C C 177.281 0.001 1 146 18 18 ALA CA C 51.831 0.001 1 147 18 18 ALA CB C 22.241 0.001 1 148 18 18 ALA N N 121.541 0.001 1 149 19 19 GLY H H 8.903 0.001 1 150 19 19 GLY HA2 H 3.593 0.001 2 151 19 19 GLY HA3 H 4.600 0.001 2 152 19 19 GLY C C 172.641 0.001 1 153 19 19 GLY CA C 44.181 0.001 1 154 19 19 GLY N N 108.801 0.001 1 155 20 20 ASP H H 8.435 0.001 1 156 20 20 ASP HA H 4.746 0.001 1 157 20 20 ASP HB2 H 2.618 0.001 2 158 20 20 ASP HB3 H 2.764 0.001 2 159 20 20 ASP C C 175.901 0.001 1 160 20 20 ASP CA C 54.661 0.001 1 161 20 20 ASP CB C 41.181 0.001 1 162 20 20 ASP N N 119.021 0.001 1 163 21 21 ASP H H 8.599 0.001 1 164 21 21 ASP HA H 4.500 0.001 1 165 21 21 ASP HB2 H 2.595 0.001 2 166 21 21 ASP HB3 H 3.078 0.001 2 167 21 21 ASP C C 176.741 0.001 1 168 21 21 ASP CA C 54.621 0.001 1 169 21 21 ASP CB C 38.831 0.001 1 170 21 21 ASP N N 117.041 0.001 1 171 22 22 VAL H H 7.454 0.001 1 172 22 22 VAL HA H 4.503 0.001 1 173 22 22 VAL HB H 2.586 0.001 1 174 22 22 VAL HG1 H 0.983 0.001 2 175 22 22 VAL HG2 H 0.851 0.001 2 176 22 22 VAL C C 175.411 0.001 1 177 22 22 VAL CA C 60.101 0.001 1 178 22 22 VAL CB C 31.171 0.001 1 179 22 22 VAL N N 118.831 0.001 1 180 23 23 LEU H H 7.565 0.001 1 181 23 23 LEU HA H 4.208 0.001 1 182 23 23 LEU HB2 H 1.548 0.001 2 183 23 23 LEU HB3 H 1.202 0.001 2 184 23 23 LEU HD1 H 0.322 0.001 2 185 23 23 LEU HD2 H -0.079 0.001 2 186 23 23 LEU HG H 1.329 0.001 1 187 23 23 LEU C C 176.871 0.001 1 188 23 23 LEU CA C 53.201 0.001 1 189 23 23 LEU CB C 42.441 0.001 1 190 23 23 LEU N N 120.571 0.001 1 191 24 24 ASP H H 9.505 0.001 1 192 24 24 ASP HA H 4.746 0.001 1 193 24 24 ASP HB2 H 2.823 0.001 2 194 24 24 ASP HB3 H 2.823 0.001 2 195 24 24 ASP CA C 53.251 0.001 1 196 24 24 ASP N N 124.791 0.001 1 197 25 25 PRO HA H 4.069 0.001 1 198 25 25 PRO HB2 H 2.428 0.001 2 199 25 25 PRO HB3 H 1.967 0.001 2 200 25 25 PRO HD2 H 3.891 0.001 2 201 25 25 PRO HD3 H 3.891 0.001 2 202 25 25 PRO HG2 H 2.295 0.001 2 203 25 25 PRO HG3 H 2.295 0.001 2 204 25 25 PRO C C 176.871 0.001 1 205 25 25 PRO CA C 65.411 0.001 1 206 25 25 PRO CB C 32.251 0.001 1 207 26 26 ASP H H 8.549 0.001 1 208 26 26 ASP HA H 4.723 0.001 1 209 26 26 ASP HB2 H 2.710 0.001 2 210 26 26 ASP HB3 H 2.840 0.001 2 211 26 26 ASP C C 176.381 0.001 1 212 26 26 ASP CA C 53.291 0.001 1 213 26 26 ASP CB C 40.191 0.001 1 214 26 26 ASP N N 113.921 0.001 1 215 27 27 GLU H H 7.980 0.001 1 216 27 27 GLU HA H 4.316 0.001 1 217 27 27 GLU HB2 H 1.928 0.001 2 218 27 27 GLU HB3 H 2.042 0.001 2 219 27 27 GLU HG2 H 2.311 0.001 2 220 27 27 GLU HG3 H 2.311 0.001 2 221 27 27 GLU CA C 54.621 0.001 1 222 27 27 GLU N N 125.321 0.001 1 223 28 28 PRO HD2 H 3.894 0.001 2 224 28 28 PRO HD3 H 3.698 0.001 2 225 29 29 THR HA H 3.934 0.001 1 226 29 29 THR HB H 4.346 0.001 1 227 29 29 THR HG2 H 0.846 0.001 1 228 30 30 TYR H H 9.219 0.001 1 229 30 30 TYR HA H 5.468 0.001 1 230 30 30 TYR HB2 H 3.234 0.001 2 231 30 30 TYR HB3 H 2.682 0.001 2 232 30 30 TYR HD1 H 6.968 0.001 3 233 30 30 TYR HD2 H 6.968 0.001 3 234 30 30 TYR HE1 H 6.677 0.001 3 235 30 30 TYR HE2 H 6.677 0.001 3 236 30 30 TYR C C 175.601 0.001 1 237 30 30 TYR CA C 54.331 0.001 1 238 30 30 TYR N N 119.841 0.001 1 239 31 31 ASP H H 8.412 0.001 1 240 31 31 ASP HA H 5.109 0.001 1 241 31 31 ASP HB2 H 2.930 0.001 2 242 31 31 ASP HB3 H 3.352 0.001 2 243 31 31 ASP C C 169.871 0.001 1 244 31 31 ASP CA C 52.281 0.001 1 245 31 31 ASP N N 119.511 0.001 1 246 32 32 LEU H H 8.815 0.001 1 247 32 32 LEU HA H 4.241 0.001 1 248 32 32 LEU HB2 H 2.088 0.001 2 249 32 32 LEU HB3 H 1.940 0.001 2 250 32 32 LEU HD1 H 0.936 0.001 2 251 32 32 LEU HD2 H 0.891 0.001 2 252 32 32 LEU HG H 1.569 0.001 1 253 32 32 LEU CA C 55.461 0.001 1 254 32 32 LEU N N 118.051 0.001 1 255 33 33 PRO HB2 H 1.971 0.001 2 256 33 33 PRO HB3 H 2.432 0.001 2 257 33 33 PRO HD2 H 3.906 0.001 2 258 33 33 PRO HD3 H 3.851 0.001 2 259 33 33 PRO HG2 H 2.306 0.001 2 260 33 33 PRO HG3 H 2.306 0.001 2 261 33 33 PRO C C 179.041 0.001 1 262 33 33 PRO CA C 66.291 0.001 1 263 33 33 PRO CB C 31.001 0.001 1 264 34 34 ARG H H 7.758 0.001 1 265 34 34 ARG HA H 4.224 0.001 1 266 34 34 ARG HB2 H 2.097 0.001 2 267 34 34 ARG HB3 H 1.776 0.001 2 268 34 34 ARG HD2 H 3.439 0.001 2 269 34 34 ARG HD3 H 3.156 0.001 2 270 34 34 ARG HE H 6.983 0.001 1 271 34 34 ARG HG2 H 1.776 0.001 2 272 34 34 ARG HG3 H 1.128 0.001 2 273 34 34 ARG CA C 57.851 0.001 1 274 34 34 ARG N N 118.921 0.001 1 275 34 34 ARG NE N 85.461 0.001 1 276 35 35 VAL H H 8.217 0.001 1 277 35 35 VAL HA H 3.142 0.001 1 278 35 35 VAL HB H 2.357 0.001 1 279 35 35 VAL HG1 H 1.113 0.001 2 280 35 35 VAL HG2 H 0.965 0.001 2 281 35 35 VAL C C 176.931 0.001 1 282 35 35 VAL CA C 67.311 0.001 1 283 35 35 VAL CB C 31.571 0.001 1 284 35 35 VAL N N 120.561 0.001 1 285 36 36 ALA H H 8.395 0.001 1 286 36 36 ALA HA H 3.833 0.001 1 287 36 36 ALA HB H 1.675 0.001 1 288 36 36 ALA C C 179.341 0.001 1 289 36 36 ALA CA C 55.801 0.001 1 290 36 36 ALA CB C 18.121 0.001 1 291 36 36 ALA N N 121.641 0.001 1 292 37 37 GLU H H 7.728 0.001 1 293 37 37 GLU HA H 4.081 0.001 1 294 37 37 GLU HB2 H 2.251 0.001 2 295 37 37 GLU HB3 H 2.251 0.001 2 296 37 37 GLU HG2 H 2.503 0.001 2 297 37 37 GLU HG3 H 2.503 0.001 2 298 37 37 GLU C C 179.471 0.001 1 299 37 37 GLU CA C 59.081 0.001 1 300 37 37 GLU CB C 29.351 0.001 1 301 37 37 GLU N N 117.661 0.001 1 302 38 38 LEU H H 8.208 0.001 1 303 38 38 LEU HA H 4.031 0.001 1 304 38 38 LEU HB2 H 1.679 0.001 2 305 38 38 LEU HB3 H 1.607 0.001 2 306 38 38 LEU HD1 H 0.596 0.001 2 307 38 38 LEU HD2 H 0.254 0.001 2 308 38 38 LEU HG H 1.513 0.001 1 309 38 38 LEU C C 179.121 0.001 1 310 38 38 LEU CA C 58.291 0.001 1 311 38 38 LEU CB C 42.281 0.001 1 312 38 38 LEU N N 121.981 0.001 1 313 39 39 LEU H H 8.360 0.001 1 314 39 39 LEU HA H 4.412 0.001 1 315 39 39 LEU HB2 H 1.895 0.001 2 316 39 39 LEU HB3 H 1.682 0.001 2 317 39 39 LEU HD1 H 1.228 0.001 2 318 39 39 LEU HD2 H 0.982 0.001 2 319 39 39 LEU HG H 2.072 0.001 1 320 39 39 LEU C C 178.261 0.001 1 321 39 39 LEU CA C 55.761 0.001 1 322 39 39 LEU CB C 45.711 0.001 1 323 39 39 LEU N N 115.441 0.001 1 324 40 40 GLY H H 8.237 0.001 1 325 40 40 GLY HA2 H 4.000 0.001 2 326 40 40 GLY HA3 H 4.100 0.001 2 327 40 40 GLY C C 175.111 0.001 1 328 40 40 GLY CA C 46.701 0.001 1 329 40 40 GLY N N 110.401 0.001 1 330 41 41 VAL H H 8.079 0.001 1 331 41 41 VAL HA H 5.076 0.001 1 332 41 41 VAL HB H 2.272 0.001 1 333 41 41 VAL HG1 H 0.984 0.001 2 334 41 41 VAL HG2 H 0.828 0.001 2 335 41 41 VAL CA C 57.631 0.001 1 336 41 41 VAL N N 112.051 0.001 1 337 42 42 PRO HA H 4.742 0.001 1 338 42 42 PRO HB2 H 1.675 0.001 2 339 42 42 PRO HB3 H 2.601 0.001 2 340 42 42 PRO HD2 H 3.921 0.001 2 341 42 42 PRO HD3 H 3.636 0.001 2 342 42 42 PRO HG2 H 2.145 0.001 2 343 42 42 PRO HG3 H 2.145 0.001 2 344 42 42 PRO C C 178.761 0.001 1 345 42 42 PRO CA C 62.221 0.001 1 346 42 42 PRO CB C 32.721 0.001 1 347 43 43 VAL H H 9.020 0.001 1 348 43 43 VAL HA H 3.636 0.001 1 349 43 43 VAL HB H 2.142 0.001 1 350 43 43 VAL HG1 H 1.108 0.001 2 351 43 43 VAL HG2 H 1.053 0.001 2 352 43 43 VAL C C 177.771 0.001 1 353 43 43 VAL CA C 67.271 0.001 1 354 43 43 VAL CB C 32.091 0.001 1 355 43 43 VAL N N 123.191 0.001 1 356 44 44 SER H H 8.544 0.001 1 357 44 44 SER HA H 4.251 0.001 1 358 44 44 SER HB2 H 3.882 0.001 2 359 44 44 SER HB3 H 3.882 0.001 2 360 44 44 SER C C 177.471 0.001 1 361 44 44 SER CA C 61.131 0.001 1 362 44 44 SER N N 114.021 0.001 1 363 45 45 LYS H H 7.784 0.001 1 364 45 45 LYS HA H 4.460 0.001 1 365 45 45 LYS HB2 H 2.121 0.001 2 366 45 45 LYS HB3 H 2.121 0.001 2 367 45 45 LYS HD2 H 2.101 0.001 2 368 45 45 LYS HD3 H 2.101 0.001 2 369 45 45 LYS HE2 H 3.119 0.001 2 370 45 45 LYS HE3 H 3.119 0.001 2 371 45 45 LYS HG2 H 1.599 0.001 2 372 45 45 LYS HG3 H 1.599 0.001 2 373 45 45 LYS C C 179.151 0.001 1 374 45 45 LYS CA C 57.901 0.001 1 375 45 45 LYS CB C 31.821 0.001 1 376 45 45 LYS N N 123.491 0.001 1 377 46 46 VAL H H 7.553 0.001 1 378 46 46 VAL HA H 3.619 0.001 1 379 46 46 VAL HB H 2.373 0.001 1 380 46 46 VAL HG1 H 0.959 0.001 2 381 46 46 VAL HG2 H 0.959 0.001 2 382 46 46 VAL CA C 66.841 0.001 1 383 46 46 VAL CB C 31.461 0.001 1 384 46 46 VAL N N 121.931 0.001 1 385 47 47 ALA H H 8.389 0.001 1 386 47 47 ALA HA H 4.072 0.001 1 387 47 47 ALA HB H 1.585 0.001 1 388 47 47 ALA C C 179.361 0.001 1 389 47 47 ALA CA C 55.801 0.001 1 390 47 47 ALA CB C 18.201 0.001 1 391 47 47 ALA N N 120.571 0.001 1 392 48 48 GLN H H 7.869 0.001 1 393 48 48 GLN HA H 4.067 0.001 1 394 48 48 GLN HB2 H 2.357 0.001 2 395 48 48 GLN HB3 H 2.357 0.001 2 396 48 48 GLN HE21 H 8.012 0.001 2 397 48 48 GLN HE22 H 6.985 0.001 2 398 48 48 GLN HG2 H 2.576 0.001 2 399 48 48 GLN HG3 H 2.471 0.001 2 400 48 48 GLN C C 177.731 0.001 1 401 48 48 GLN CA C 59.491 0.001 1 402 48 48 GLN CB C 28.571 0.001 1 403 48 48 GLN N N 117.811 0.001 1 404 48 48 GLN NE2 N 112.631 0.001 1 405 49 49 GLN H H 7.927 0.001 1 406 49 49 GLN HA H 4.213 0.001 1 407 49 49 GLN HB2 H 2.472 0.001 2 408 49 49 GLN HB3 H 2.359 0.001 2 409 49 49 GLN HE21 H 7.118 0.001 2 410 49 49 GLN HE22 H 6.501 0.001 2 411 49 49 GLN HG2 H 2.588 0.001 2 412 49 49 GLN HG3 H 2.727 0.001 2 413 49 49 GLN C C 179.341 0.001 1 414 49 49 GLN CA C 59.761 0.001 1 415 49 49 GLN CB C 28.931 0.001 1 416 49 49 GLN N N 118.491 0.001 1 417 49 49 GLN NE2 N 108.461 0.001 1 418 50 50 LEU H H 7.886 0.001 1 419 50 50 LEU HA H 4.302 0.001 1 420 50 50 LEU HB2 H 2.331 0.001 2 421 50 50 LEU HB3 H 1.820 0.001 2 422 50 50 LEU HD1 H 0.961 0.001 2 423 50 50 LEU HD2 H 0.854 0.001 2 424 50 50 LEU HG H 1.581 0.001 1 425 50 50 LEU C C 180.201 0.001 1 426 50 50 LEU CA C 58.021 0.001 1 427 50 50 LEU CB C 41.921 0.001 1 428 50 50 LEU N N 118.921 0.001 1 429 51 51 ARG H H 8.506 0.001 1 430 51 51 ARG HA H 4.018 0.001 1 431 51 51 ARG HB2 H 2.136 0.001 2 432 51 51 ARG HB3 H 2.009 0.001 2 433 51 51 ARG HD2 H 3.466 0.001 2 434 51 51 ARG HD3 H 3.292 0.001 2 435 51 51 ARG HE H 7.372 0.001 1 436 51 51 ARG HG2 H 2.009 0.001 2 437 51 51 ARG HG3 H 1.716 0.001 2 438 51 51 ARG C C 178.761 0.001 1 439 51 51 ARG CA C 60.661 0.001 1 440 51 51 ARG CB C 30.551 0.001 1 441 51 51 ARG N N 120.721 0.001 1 442 51 51 ARG NE N 84.521 0.001 1 443 52 52 GLU H H 8.243 0.001 1 444 52 52 GLU HA H 4.209 0.001 1 445 52 52 GLU HB2 H 1.934 0.001 2 446 52 52 GLU HB3 H 1.823 0.001 2 447 52 52 GLU HG2 H 2.585 0.001 2 448 52 52 GLU HG3 H 2.363 0.001 2 449 52 52 GLU C C 176.291 0.001 1 450 52 52 GLU CA C 56.231 0.001 1 451 52 52 GLU CB C 30.011 0.001 1 452 52 52 GLU N N 115.341 0.001 1 453 53 53 GLY H H 7.775 0.001 1 454 53 53 GLY HA2 H 4.002 0.001 2 455 53 53 GLY HA3 H 4.177 0.001 2 456 53 53 GLY C C 174.161 0.001 1 457 53 53 GLY CA C 46.311 0.001 1 458 53 53 GLY N N 106.811 0.001 1 459 54 54 HIS H H 8.395 0.001 1 460 54 54 HIS HA H 4.900 0.001 1 461 54 54 HIS HB2 H 3.577 0.001 2 462 54 54 HIS HB3 H 3.094 0.001 2 463 54 54 HIS HD2 H 7.251 0.001 1 464 54 54 HIS HE1 H 9.783 0.001 1 465 54 54 HIS C C 172.301 0.001 1 466 54 54 HIS CA C 54.871 0.001 1 467 54 54 HIS CB C 30.191 0.001 1 468 54 54 HIS N N 115.051 0.001 1 469 55 55 LEU H H 7.793 0.001 1 470 55 55 LEU HA H 4.123 0.001 1 471 55 55 LEU HB2 H 1.485 0.001 2 472 55 55 LEU HB3 H 1.425 0.001 2 473 55 55 LEU HD1 H 0.556 0.001 2 474 55 55 LEU HD2 H 0.199 0.001 2 475 55 55 LEU HG H 1.096 0.001 1 476 55 55 LEU C C 173.281 0.001 1 477 55 55 LEU CA C 54.751 0.001 1 478 55 55 LEU CB C 48.501 0.001 1 479 55 55 LEU N N 116.601 0.001 1 480 56 56 VAL H H 6.583 0.001 1 481 56 56 VAL HA H 4.893 0.001 1 482 56 56 VAL HB H 2.227 0.001 1 483 56 56 VAL HG1 H 1.180 0.001 2 484 56 56 VAL HG2 H 1.180 0.001 2 485 56 56 VAL C C 171.371 0.001 1 486 56 56 VAL CA C 60.541 0.001 1 487 56 56 VAL CB C 35.611 0.001 1 488 56 56 VAL N N 115.731 0.001 1 489 57 57 ALA H H 8.739 0.001 1 490 57 57 ALA HA H 5.133 0.001 1 491 57 57 ALA HB H 1.500 0.001 1 492 57 57 ALA C C 176.851 0.001 1 493 57 57 ALA CA C 50.431 0.001 1 494 57 57 ALA CB C 25.591 0.001 1 495 57 57 ALA N N 125.411 0.001 1 496 58 58 VAL H H 8.739 0.001 1 497 58 58 VAL HA H 5.091 0.001 1 498 58 58 VAL HB H 1.893 0.001 1 499 58 58 VAL HG1 H 0.907 0.001 2 500 58 58 VAL HG2 H 0.672 0.001 2 501 58 58 VAL C C 174.381 0.001 1 502 58 58 VAL CA C 59.231 0.001 1 503 58 58 VAL CB C 35.921 0.001 1 504 58 58 VAL N N 109.821 0.001 1 505 59 59 ARG H H 8.284 0.001 1 506 59 59 ARG HA H 4.954 0.001 1 507 59 59 ARG HB2 H 1.881 0.001 2 508 59 59 ARG HB3 H 1.719 0.001 2 509 59 59 ARG HD2 H 3.317 0.001 2 510 59 59 ARG HD3 H 3.243 0.001 2 511 59 59 ARG HE H 7.363 0.001 1 512 59 59 ARG HG2 H 1.719 0.001 2 513 59 59 ARG HG3 H 1.568 0.001 2 514 59 59 ARG C C 175.171 0.001 1 515 59 59 ARG CA C 55.531 0.001 1 516 59 59 ARG N N 122.221 0.001 1 517 59 59 ARG NE N 85.121 0.001 1 518 60 60 ARG H H 8.494 0.001 1 519 60 60 ARG HA H 4.726 0.001 1 520 60 60 ARG HB2 H 1.744 0.001 2 521 60 60 ARG HB3 H 1.662 0.001 2 522 60 60 ARG HD2 H 3.327 0.001 2 523 60 60 ARG HD3 H 2.934 0.001 2 524 60 60 ARG HE H 8.184 0.001 1 525 60 60 ARG HG2 H 1.744 0.001 2 526 60 60 ARG HG3 H 1.662 0.001 2 527 60 60 ARG C C 175.541 0.001 1 528 60 60 ARG CA C 55.641 0.001 1 529 60 60 ARG CB C 34.701 0.001 1 530 60 60 ARG N N 125.321 0.001 1 531 60 60 ARG NE N 85.291 0.001 1 532 61 61 ALA H H 9.346 0.001 1 533 61 61 ALA HA H 4.163 0.001 1 534 61 61 ALA HB H 1.514 0.001 1 535 61 61 ALA C C 177.751 0.001 1 536 61 61 ALA CA C 53.741 0.001 1 537 61 61 ALA CB C 17.661 0.001 1 538 61 61 ALA N N 130.131 0.001 1 539 62 62 GLY H H 8.675 0.001 1 540 62 62 GLY HA2 H 3.879 0.001 2 541 62 62 GLY HA3 H 4.216 0.001 2 542 62 62 GLY C C 174.291 0.001 1 543 62 62 GLY CA C 45.561 0.001 1 544 62 62 GLY N N 105.261 0.001 1 545 63 63 GLY H H 7.974 0.001 1 546 63 63 GLY HA2 H 4.049 0.001 2 547 63 63 GLY HA3 H 4.568 0.001 2 548 63 63 GLY C C 172.161 0.001 1 549 63 63 GLY CA C 44.151 0.001 1 550 63 63 GLY N N 109.431 0.001 1 551 64 64 VAL H H 8.284 0.001 1 552 64 64 VAL HA H 4.776 0.001 1 553 64 64 VAL HB H 2.010 0.001 1 554 64 64 VAL HG1 H 0.960 0.001 2 555 64 64 VAL HG2 H 0.869 0.001 2 556 64 64 VAL C C 175.581 0.001 1 557 64 64 VAL CA C 62.451 0.001 1 558 64 64 VAL CB C 32.991 0.001 1 559 64 64 VAL N N 120.621 0.001 1 560 65 65 VAL H H 9.125 0.001 1 561 65 65 VAL HA H 5.348 0.001 1 562 65 65 VAL HB H 2.003 0.001 1 563 65 65 VAL HG1 H 0.892 0.001 2 564 65 65 VAL HG2 H 0.691 0.001 2 565 65 65 VAL C C 174.421 0.001 1 566 65 65 VAL CA C 58.881 0.001 1 567 65 65 VAL CB C 36.511 0.001 1 568 65 65 VAL N N 117.041 0.001 1 569 66 66 ILE H H 9.277 0.001 1 570 66 66 ILE HA H 4.996 0.001 1 571 66 66 ILE HB H 2.014 0.001 1 572 66 66 ILE HD1 H 0.850 0.001 4 573 66 66 ILE HG12 H 1.784 0.001 2 574 66 66 ILE HG13 H 1.474 0.001 2 575 66 66 ILE HG2 H 1.117 0.001 4 576 66 66 ILE CA C 58.431 0.001 1 577 66 66 ILE N N 118.881 0.001 1 578 67 67 PRO HA H 4.603 0.001 1 579 67 67 PRO HD2 H 3.461 0.001 2 580 67 67 PRO HD3 H 3.461 0.001 2 581 67 67 PRO C C 179.191 0.001 1 582 67 67 PRO CA C 63.501 0.001 1 583 67 67 PRO CB C 32.631 0.001 1 584 68 68 GLN H H 9.119 0.001 1 585 68 68 GLN HA H 4.797 0.001 1 586 68 68 GLN HB2 H 1.993 0.001 2 587 68 68 GLN HB3 H 1.572 0.001 2 588 68 68 GLN HE21 H 6.828 0.001 2 589 68 68 GLN HE22 H 6.525 0.001 2 590 68 68 GLN HG2 H 2.310 0.001 2 591 68 68 GLN HG3 H 2.310 0.001 2 592 68 68 GLN C C 178.721 0.001 1 593 68 68 GLN CA C 61.021 0.001 1 594 68 68 GLN N N 116.111 0.001 1 595 68 68 GLN NE2 N 109.961 0.001 1 596 69 69 VAL H H 8.681 0.001 1 597 69 69 VAL HA H 4.461 0.001 1 598 69 69 VAL HB H 2.380 0.001 1 599 69 69 VAL HG1 H 1.150 0.001 2 600 69 69 VAL HG2 H 1.091 0.001 2 601 69 69 VAL C C 175.971 0.001 1 602 69 69 VAL N N 114.951 0.001 1 603 70 70 PHE H H 7.500 0.001 1 604 70 70 PHE HA H 4.701 0.001 1 605 70 70 PHE HB2 H 3.183 0.001 2 606 70 70 PHE HB3 H 2.974 0.001 2 607 70 70 PHE HD1 H 7.103 0.001 3 608 70 70 PHE HD2 H 7.103 0.001 3 609 70 70 PHE HE1 H 7.597 0.001 3 610 70 70 PHE HE2 H 7.597 0.001 3 611 70 70 PHE HZ H 7.348 0.001 1 612 70 70 PHE C C 173.331 0.001 1 613 70 70 PHE CA C 55.081 0.001 1 614 70 70 PHE N N 119.811 0.001 1 615 71 71 PHE H H 8.435 0.001 1 616 71 71 PHE HA H 5.640 0.001 1 617 71 71 PHE HB2 H 3.447 0.001 2 618 71 71 PHE HB3 H 3.327 0.001 2 619 71 71 PHE HD1 H 7.481 0.001 3 620 71 71 PHE HD2 H 7.481 0.001 3 621 71 71 PHE HE1 H 7.415 0.001 3 622 71 71 PHE HE2 H 7.415 0.001 3 623 71 71 PHE HZ H 7.314 0.001 1 624 71 71 PHE C C 176.681 0.001 1 625 71 71 PHE CA C 56.731 0.001 1 626 71 71 PHE CB C 42.191 0.001 1 627 71 71 PHE N N 117.181 0.001 1 628 72 72 THR H H 9.604 0.001 1 629 72 72 THR HA H 4.866 0.001 1 630 72 72 THR HB H 4.965 0.001 1 631 72 72 THR HG2 H 1.418 0.001 1 632 72 72 THR C C 177.131 0.001 1 633 72 72 THR CA C 60.291 0.001 1 634 72 72 THR CB C 71.881 0.001 1 635 72 72 THR N N 111.511 0.001 1 636 73 73 ASN H H 9.223 0.001 1 637 73 73 ASN HA H 4.756 0.001 1 638 73 73 ASN HB2 H 3.129 0.001 2 639 73 73 ASN HB3 H 3.129 0.001 2 640 73 73 ASN HD21 H 7.811 0.001 2 641 73 73 ASN HD22 H 7.132 0.001 2 642 73 73 ASN C C 176.331 0.001 1 643 73 73 ASN CA C 55.911 0.001 1 644 73 73 ASN CB C 38.041 0.001 1 645 73 73 ASN N N 119.701 0.001 1 646 73 73 ASN ND2 N 112.771 0.001 1 647 74 74 SER H H 8.098 0.001 1 648 74 74 SER HA H 4.759 0.001 1 649 74 74 SER HB2 H 4.240 0.001 2 650 74 74 SER HB3 H 4.240 0.001 2 651 74 74 SER C C 174.981 0.001 1 652 74 74 SER CA C 58.091 0.001 1 653 74 74 SER CB C 63.931 0.001 1 654 74 74 SER N N 112.231 0.001 1 655 75 75 GLY H H 8.254 0.001 1 656 75 75 GLY HA2 H 3.777 0.001 2 657 75 75 GLY HA3 H 4.291 0.001 2 658 75 75 GLY C C 171.931 0.001 1 659 75 75 GLY CA C 46.741 0.001 1 660 75 75 GLY N N 111.271 0.001 1 661 76 76 GLN H H 7.179 0.001 1 662 76 76 GLN HA H 4.810 0.001 1 663 76 76 GLN HB2 H 2.282 0.001 2 664 76 76 GLN HB3 H 1.939 0.001 2 665 76 76 GLN HE21 H 7.725 0.001 2 666 76 76 GLN HE22 H 6.982 0.001 2 667 76 76 GLN HG2 H 2.456 0.001 2 668 76 76 GLN HG3 H 2.456 0.001 2 669 76 76 GLN C C 176.181 0.001 1 670 76 76 GLN CA C 53.771 0.001 1 671 76 76 GLN CB C 29.831 0.001 1 672 76 76 GLN N N 113.451 0.001 1 673 76 76 GLN NE2 N 113.891 0.001 1 674 77 77 VAL H H 8.681 0.001 1 675 77 77 VAL HA H 4.092 0.001 1 676 77 77 VAL HB H 1.985 0.001 1 677 77 77 VAL HG1 H 1.162 0.001 2 678 77 77 VAL HG2 H 1.088 0.001 2 679 77 77 VAL C C 177.431 0.001 1 680 77 77 VAL CA C 63.611 0.001 1 681 77 77 VAL N N 122.461 0.001 1 682 78 78 VAL H H 8.564 0.001 1 683 78 78 VAL HA H 3.828 0.001 1 684 78 78 VAL HB H 1.856 0.001 1 685 78 78 VAL HG1 H 0.888 0.001 2 686 78 78 VAL HG2 H 0.888 0.001 2 687 78 78 VAL C C 178.221 0.001 1 688 78 78 VAL CA C 64.061 0.001 1 689 78 78 VAL CB C 32.541 0.001 1 690 78 78 VAL N N 128.031 0.001 1 691 79 79 LYS H H 8.348 0.001 1 692 79 79 LYS HA H 3.944 0.001 1 693 79 79 LYS HB2 H 2.026 0.001 2 694 79 79 LYS HB3 H 1.971 0.001 2 695 79 79 LYS HD2 H 1.971 0.001 2 696 79 79 LYS HD3 H 1.971 0.001 2 697 79 79 LYS HG2 H 1.661 0.001 2 698 79 79 LYS HG3 H 1.661 0.001 2 699 79 79 LYS C C 178.261 0.001 1 700 79 79 LYS CA C 59.971 0.001 1 701 79 79 LYS CB C 32.811 0.001 1 702 79 79 LYS N N 127.011 0.001 1 703 80 80 SER H H 8.009 0.001 1 704 80 80 SER HA H 4.361 0.001 1 705 80 80 SER HB2 H 3.840 0.001 2 706 80 80 SER HB3 H 3.840 0.001 2 707 80 80 SER C C 175.391 0.001 1 708 80 80 SER CA C 59.591 0.001 1 709 80 80 SER CB C 63.291 0.001 1 710 80 80 SER N N 110.451 0.001 1 711 81 81 LEU H H 7.793 0.001 1 712 81 81 LEU HA H 4.148 0.001 1 713 81 81 LEU HB2 H 1.972 0.001 2 714 81 81 LEU HB3 H 1.185 0.001 2 715 81 81 LEU HD1 H 0.403 0.001 2 716 81 81 LEU HD2 H 0.194 0.001 2 717 81 81 LEU HG H 1.097 0.001 1 718 81 81 LEU CA C 59.591 0.001 1 719 81 81 LEU N N 121.731 0.001 1 720 82 82 PRO HA H 3.911 0.001 1 721 82 82 PRO HB2 H 1.942 0.001 2 722 82 82 PRO HB3 H 2.245 0.001 2 723 82 82 PRO HD2 H 3.781 0.001 2 724 82 82 PRO HD3 H 3.781 0.001 2 725 82 82 PRO HG2 H 2.050 0.001 2 726 82 82 PRO HG3 H 2.050 0.001 2 727 82 82 PRO C C 179.471 0.001 1 728 82 82 PRO CA C 67.071 0.001 1 729 82 82 PRO CB C 31.011 0.001 1 730 83 83 GLY H H 8.453 0.001 1 731 83 83 GLY HA2 H 3.922 0.001 2 732 83 83 GLY HA3 H 3.922 0.001 2 733 83 83 GLY C C 176.571 0.001 1 734 83 83 GLY CA C 46.851 0.001 1 735 83 83 GLY N N 105.511 0.001 1 736 84 84 LEU H H 7.803 0.001 1 737 84 84 LEU HA H 4.156 0.001 1 738 84 84 LEU HB2 H 2.122 0.001 2 739 84 84 LEU HB3 H 2.028 0.001 2 740 84 84 LEU HD1 H 0.980 0.001 2 741 84 84 LEU HD2 H 0.400 0.001 2 742 84 84 LEU HG H 1.736 0.001 1 743 84 84 LEU C C 178.201 0.001 1 744 84 84 LEU CA C 57.941 0.001 1 745 84 84 LEU CB C 42.461 0.001 1 746 84 84 LEU N N 123.741 0.001 1 747 85 85 LEU H H 8.389 0.001 1 748 85 85 LEU HA H 3.794 0.001 1 749 85 85 LEU HB2 H 2.247 0.001 2 750 85 85 LEU HB3 H 2.021 0.001 2 751 85 85 LEU HD1 H 0.666 0.001 2 752 85 85 LEU HD2 H 0.551 0.001 2 753 85 85 LEU HG H 1.812 0.001 1 754 85 85 LEU C C 179.121 0.001 1 755 85 85 LEU CA C 58.091 0.001 1 756 85 85 LEU CB C 40.661 0.001 1 757 85 85 LEU N N 117.911 0.001 1 758 86 86 THR H H 8.172 0.001 1 759 86 86 THR HA H 4.249 0.001 1 760 86 86 THR HB H 4.459 0.001 1 761 86 86 THR HG2 H 1.423 0.001 1 762 86 86 THR C C 175.861 0.001 1 763 86 86 THR CA C 67.521 0.001 1 764 86 86 THR CB C 69.611 0.001 1 765 86 86 THR N N 116.791 0.001 1 766 87 87 ILE H H 7.629 0.001 1 767 87 87 ILE HA H 3.863 0.001 1 768 87 87 ILE HB H 2.003 0.001 1 769 87 87 ILE HD1 H 0.767 0.001 4 770 87 87 ILE HG12 H 1.905 0.001 2 771 87 87 ILE HG13 H 1.261 0.001 2 772 87 87 ILE HG2 H 0.973 0.001 4 773 87 87 ILE C C 179.121 0.001 1 774 87 87 ILE CA C 65.451 0.001 1 775 87 87 ILE CB C 38.491 0.001 1 776 87 87 ILE N N 121.391 0.001 1 777 88 88 LEU H H 7.933 0.001 1 778 88 88 LEU HA H 4.101 0.001 1 779 88 88 LEU HB2 H 1.700 0.001 2 780 88 88 LEU HB3 H 1.560 0.001 2 781 88 88 LEU HD1 H 0.652 0.001 2 782 88 88 LEU HD2 H 0.112 0.001 2 783 88 88 LEU HG H 1.109 0.001 1 784 88 88 LEU CA C 57.941 0.001 1 785 88 88 LEU CB C 42.011 0.001 1 786 88 88 LEU N N 118.101 0.001 1 787 89 89 HIS H H 9.172 0.001 1 788 89 89 HIS HA H 4.942 0.001 1 789 89 89 HIS HB2 H 3.565 0.001 2 790 89 89 HIS HB3 H 3.490 0.001 2 791 89 89 HIS C C 180.071 0.001 1 792 89 89 HIS CA C 59.031 0.001 1 793 89 89 HIS CB C 28.571 0.001 1 794 89 89 HIS N N 119.601 0.001 1 795 90 90 ASP H H 9.160 0.001 1 796 90 90 ASP HA H 4.632 0.001 1 797 90 90 ASP HB2 H 2.849 0.001 2 798 90 90 ASP HB3 H 3.152 0.001 2 799 90 90 ASP C C 177.711 0.001 1 800 90 90 ASP CA C 57.041 0.001 1 801 90 90 ASP CB C 38.941 0.001 1 802 90 90 ASP N N 123.381 0.001 1 803 91 91 GLY H H 7.901 0.001 1 804 91 91 GLY HA2 H 3.721 0.001 2 805 91 91 GLY HA3 H 4.494 0.001 2 806 91 91 GLY C C 173.521 0.001 1 807 91 91 GLY CA C 45.541 0.001 1 808 91 91 GLY N N 106.111 0.001 1 809 92 92 GLY H H 7.939 0.001 1 810 92 92 GLY HA2 H 3.809 0.001 2 811 92 92 GLY HA3 H 4.308 0.001 2 812 92 92 GLY C C 174.681 0.001 1 813 92 92 GLY CA C 45.241 0.001 1 814 92 92 GLY N N 106.261 0.001 1 815 93 93 TYR H H 8.102 0.001 1 816 93 93 TYR HA H 4.496 0.001 1 817 93 93 TYR HB2 H 2.852 0.001 2 818 93 93 TYR HB3 H 2.729 0.001 2 819 93 93 TYR HD1 H 7.189 0.001 3 820 93 93 TYR HD2 H 7.189 0.001 3 821 93 93 TYR HE1 H 6.696 0.001 3 822 93 93 TYR HE2 H 6.696 0.001 3 823 93 93 TYR C C 176.221 0.001 1 824 93 93 TYR CA C 59.181 0.001 1 825 93 93 TYR CB C 38.761 0.001 1 826 93 93 TYR N N 119.941 0.001 1 827 94 94 ARG H H 9.014 0.001 1 828 94 94 ARG HA H 4.843 0.001 1 829 94 94 ARG HB2 H 2.422 0.001 2 830 94 94 ARG HB3 H 2.119 0.001 2 831 94 94 ARG HD2 H 3.436 0.001 2 832 94 94 ARG HD3 H 3.436 0.001 2 833 94 94 ARG HE H 7.437 0.001 1 834 94 94 ARG HG2 H 2.119 0.001 2 835 94 94 ARG HG3 H 1.963 0.001 2 836 94 94 ARG C C 177.961 0.001 1 837 94 94 ARG CA C 54.631 0.001 1 838 94 94 ARG CB C 31.641 0.001 1 839 94 94 ARG N N 121.881 0.001 1 840 94 94 ARG NE N 85.371 0.001 1 841 95 95 ASP H H 8.862 0.001 1 842 95 95 ASP HA H 4.546 0.001 1 843 95 95 ASP HB2 H 2.700 0.001 2 844 95 95 ASP HB3 H 2.797 0.001 2 845 95 95 ASP C C 178.441 0.001 1 846 95 95 ASP CA C 59.441 0.001 1 847 95 95 ASP CB C 40.391 0.001 1 848 95 95 ASP N N 121.781 0.001 1 849 96 96 THR H H 9.008 0.001 1 850 96 96 THR HA H 4.275 0.001 1 851 96 96 THR HB H 4.037 0.001 1 852 96 96 THR HG2 H 1.464 0.001 1 853 96 96 THR C C 175.531 0.001 1 854 96 96 THR CA C 68.201 0.001 1 855 96 96 THR N N 116.111 0.001 1 856 97 97 GLU H H 7.481 0.001 1 857 97 97 GLU HA H 4.273 0.001 1 858 97 97 GLU HB2 H 2.509 0.001 2 859 97 97 GLU HB3 H 2.277 0.001 2 860 97 97 GLU HG2 H 2.635 0.001 2 861 97 97 GLU HG3 H 2.509 0.001 2 862 97 97 GLU C C 179.861 0.001 1 863 97 97 GLU CA C 59.571 0.001 1 864 97 97 GLU N N 119.751 0.001 1 865 98 98 ILE H H 8.581 0.001 1 866 98 98 ILE HA H 3.692 0.001 1 867 98 98 ILE HB H 2.164 0.001 1 868 98 98 ILE HD1 H 0.789 0.001 4 869 98 98 ILE HG12 H 1.168 0.001 2 870 98 98 ILE HG13 H 0.937 0.001 2 871 98 98 ILE HG2 H 0.608 0.001 4 872 98 98 ILE C C 177.361 0.001 1 873 98 98 ILE CA C 66.901 0.001 1 874 98 98 ILE N N 121.491 0.001 1 875 99 99 MET H H 8.564 0.001 1 876 99 99 MET HA H 4.561 0.001 1 877 99 99 MET HB2 H 2.471 0.001 2 878 99 99 MET HB3 H 2.155 0.001 2 879 99 99 MET HE H 2.050 0.001 1 880 99 99 MET HG2 H 2.824 0.001 2 881 99 99 MET HG3 H 2.426 0.001 2 882 99 99 MET C C 177.991 0.001 1 883 99 99 MET CA C 57.941 0.001 1 884 99 99 MET CB C 32.451 0.001 1 885 99 99 MET N N 117.961 0.001 1 886 100 100 ARG H H 8.494 0.001 1 887 100 100 ARG HA H 4.090 0.001 1 888 100 100 ARG HB2 H 2.095 0.001 2 889 100 100 ARG HB3 H 1.957 0.001 2 890 100 100 ARG HD2 H 3.432 0.001 2 891 100 100 ARG HD3 H 3.432 0.001 2 892 100 100 ARG HE H 7.622 0.001 1 893 100 100 ARG HG2 H 1.957 0.001 2 894 100 100 ARG HG3 H 1.746 0.001 2 895 100 100 ARG C C 174.291 0.001 1 896 100 100 ARG CB C 32.631 0.001 1 897 100 100 ARG N N 117.621 0.001 1 898 100 100 ARG NE N 84.201 0.001 1 899 101 101 TRP H H 8.488 0.001 1 900 101 101 TRP HA H 4.298 0.001 1 901 101 101 TRP HB2 H 3.435 0.001 2 902 101 101 TRP HB3 H 3.494 0.001 2 903 101 101 TRP HD1 H 7.416 0.001 1 904 101 101 TRP HE1 H 10.131 0.001 1 905 101 101 TRP HE3 H 6.717 0.001 1 906 101 101 TRP HH2 H 7.171 0.001 1 907 101 101 TRP HZ2 H 7.309 0.001 1 908 101 101 TRP HZ3 H 7.336 0.001 1 909 101 101 TRP C C 178.911 0.001 1 910 101 101 TRP CA C 63.181 0.001 1 911 101 101 TRP CB C 28.031 0.001 1 912 101 101 TRP N N 121.931 0.001 1 913 101 101 TRP NE1 N 131.371 0.001 1 914 102 102 LEU H H 8.868 0.001 1 915 102 102 LEU HA H 3.406 0.001 1 916 102 102 LEU HB2 H 2.442 0.001 2 917 102 102 LEU HB3 H 2.204 0.001 2 918 102 102 LEU HD1 H 0.967 0.001 2 919 102 102 LEU HD2 H 0.677 0.001 2 920 102 102 LEU HG H 1.099 0.001 1 921 102 102 LEU C C 176.891 0.001 1 922 102 102 LEU CA C 57.671 0.001 1 923 102 102 LEU CB C 43.991 0.001 1 924 102 102 LEU N N 116.601 0.001 1 925 103 103 PHE H H 7.547 0.001 1 926 103 103 PHE HA H 4.216 0.001 1 927 103 103 PHE HB2 H 3.574 0.001 2 928 103 103 PHE HB3 H 2.909 0.001 2 929 103 103 PHE HD1 H 7.775 0.001 3 930 103 103 PHE HD2 H 7.775 0.001 3 931 103 103 PHE HE1 H 7.329 0.001 3 932 103 103 PHE HE2 H 7.329 0.001 3 933 103 103 PHE HZ H 6.604 0.001 1 934 103 103 PHE C C 174.661 0.001 1 935 103 103 PHE CA C 59.441 0.001 1 936 103 103 PHE CB C 38.851 0.001 1 937 103 103 PHE N N 111.131 0.001 1 938 104 104 THR H H 7.383 0.001 1 939 104 104 THR HA H 4.906 0.001 1 940 104 104 THR HB H 4.251 0.001 1 941 104 104 THR HG2 H 1.449 0.001 1 942 104 104 THR CA C 61.661 0.001 1 943 104 104 THR N N 120.281 0.001 1 944 105 105 PRO HA H 3.807 0.001 1 945 105 105 PRO HB2 H 2.382 0.001 2 946 105 105 PRO HB3 H 1.848 0.001 2 947 105 105 PRO HD2 H 3.906 0.001 2 948 105 105 PRO HD3 H 3.831 0.001 2 949 105 105 PRO HG2 H 1.951 0.001 2 950 105 105 PRO HG3 H 1.951 0.001 2 951 105 105 PRO CA C 64.031 0.001 1 952 105 105 PRO CB C 32.541 0.001 1 953 106 106 ASP H H 8.307 0.001 1 954 106 106 ASP HA H 5.288 0.001 1 955 106 106 ASP HB2 H 2.470 0.001 2 956 106 106 ASP HB3 H 3.127 0.001 2 957 106 106 ASP N N 124.541 0.001 1 958 107 107 PRO HA H 3.992 0.001 1 959 107 107 PRO HB2 H 2.148 0.001 2 960 107 107 PRO HB3 H 1.972 0.001 2 961 107 107 PRO HD2 H 4.098 0.001 2 962 107 107 PRO HD3 H 3.929 0.001 2 963 107 107 PRO HG2 H 2.148 0.001 2 964 107 107 PRO HG3 H 1.972 0.001 2 965 107 107 PRO C C 177.791 0.001 1 966 107 107 PRO CA C 64.591 0.001 1 967 107 107 PRO CB C 32.811 0.001 1 968 108 108 SER H H 8.839 0.001 1 969 108 108 SER HA H 4.591 0.001 1 970 108 108 SER HB2 H 4.194 0.001 2 971 108 108 SER HB3 H 4.094 0.001 2 972 108 108 SER C C 174.231 0.001 1 973 108 108 SER CA C 59.061 0.001 1 974 108 108 SER CB C 64.831 0.001 1 975 108 108 SER N N 113.501 0.001 1 976 109 109 LEU H H 8.260 0.001 1 977 109 109 LEU HA H 4.618 0.001 1 978 109 109 LEU HB2 H 1.966 0.001 2 979 109 109 LEU HB3 H 1.515 0.001 2 980 109 109 LEU HD1 H 0.787 0.001 2 981 109 109 LEU HD2 H 0.657 0.001 2 982 109 109 LEU HG H 1.411 0.001 1 983 109 109 LEU C C 174.771 0.001 1 984 109 109 LEU CA C 54.631 0.001 1 985 109 109 LEU N N 127.841 0.001 1 986 110 110 THR H H 8.275 0.001 1 987 110 110 THR HA H 5.147 0.001 1 988 110 110 THR HB H 4.029 0.001 1 989 110 110 THR HG2 H 1.142 0.001 1 990 110 110 THR C C 174.381 0.001 1 991 110 110 THR CA C 60.761 0.001 1 992 110 110 THR CB C 70.961 0.001 1 993 110 110 THR N N 120.621 0.001 1 994 111 111 ILE H H 8.693 0.001 1 995 111 111 ILE HA H 4.696 0.001 1 996 111 111 ILE HB H 1.881 0.001 1 997 111 111 ILE HD1 H 0.721 0.001 4 998 111 111 ILE HG12 H 1.377 0.001 2 999 111 111 ILE HG13 H 1.002 0.001 2 1000 111 111 ILE HG2 H 0.808 0.001 4 1001 111 111 ILE C C 175.221 0.001 1 1002 111 111 ILE CA C 59.481 0.001 1 1003 111 111 ILE CB C 41.111 0.001 1 1004 111 111 ILE N N 120.811 0.001 1 1005 112 112 THR H H 8.704 0.001 1 1006 112 112 THR HA H 4.677 0.001 1 1007 112 112 THR HB H 4.279 0.001 1 1008 112 112 THR HG2 H 1.236 0.001 1 1009 112 112 THR C C 174.611 0.001 1 1010 112 112 THR CA C 61.471 0.001 1 1011 112 112 THR CB C 70.331 0.001 1 1012 112 112 THR N N 117.181 0.001 1 1013 113 113 ARG H H 8.856 0.001 1 1014 113 113 ARG HA H 4.471 0.001 1 1015 113 113 ARG HB2 H 1.943 0.001 2 1016 113 113 ARG HB3 H 1.845 0.001 2 1017 113 113 ARG HD2 H 3.301 0.001 2 1018 113 113 ARG HD3 H 3.301 0.001 2 1019 113 113 ARG HE H 7.321 0.001 1 1020 113 113 ARG HG2 H 1.845 0.001 2 1021 113 113 ARG HG3 H 1.720 0.001 2 1022 113 113 ARG C C 175.991 0.001 1 1023 113 113 ARG CA C 56.101 0.001 1 1024 113 113 ARG CB C 31.911 0.001 1 1025 113 113 ARG N N 123.671 0.001 1 1026 113 113 ARG NE N 84.911 0.001 1 1027 114 114 ASP H H 8.628 0.001 1 1028 114 114 ASP HA H 4.643 0.001 1 1029 114 114 ASP HB2 H 2.805 0.001 2 1030 114 114 ASP HB3 H 2.805 0.001 2 1031 114 114 ASP C C 177.081 0.001 1 1032 114 114 ASP CA C 55.161 0.001 1 1033 114 114 ASP CB C 41.111 0.001 1 1034 114 114 ASP N N 122.651 0.001 1 1035 115 115 GLY H H 8.786 0.001 1 1036 115 115 GLY HA2 H 3.894 0.001 2 1037 115 115 GLY HA3 H 4.248 0.001 2 1038 115 115 GLY C C 174.421 0.001 1 1039 115 115 GLY CA C 46.141 0.001 1 1040 115 115 GLY N N 111.221 0.001 1 1041 116 116 SER H H 8.196 0.001 1 1042 116 116 SER HA H 4.717 0.001 1 1043 116 116 SER HB2 H 4.025 0.001 2 1044 116 116 SER HB3 H 3.959 0.001 2 1045 116 116 SER C C 174.321 0.001 1 1046 116 116 SER CA C 57.941 0.001 1 1047 116 116 SER CB C 64.651 0.001 1 1048 116 116 SER N N 115.781 0.001 1 1049 117 117 ARG H H 8.523 0.001 1 1050 117 117 ARG HA H 4.498 0.001 1 1051 117 117 ARG HB2 H 2.068 0.001 2 1052 117 117 ARG HB3 H 1.912 0.001 2 1053 117 117 ARG HD2 H 3.334 0.001 2 1054 117 117 ARG HD3 H 3.334 0.001 2 1055 117 117 ARG HG2 H 1.912 0.001 2 1056 117 117 ARG HG3 H 1.777 0.001 2 1057 117 117 ARG C C 175.991 0.001 1 1058 117 117 ARG CA C 56.461 0.001 1 1059 117 117 ARG CB C 30.831 0.001 1 1060 117 117 ARG N N 122.221 0.001 1 1061 118 118 ASP H H 8.266 0.001 1 1062 118 118 ASP HA H 4.736 0.001 1 1063 118 118 ASP HB2 H 2.635 0.001 2 1064 118 118 ASP HB3 H 2.789 0.001 2 1065 118 118 ASP C C 175.191 0.001 1 1066 118 118 ASP CA C 54.031 0.001 1 1067 118 118 ASP CB C 41.561 0.001 1 1068 118 118 ASP N N 120.281 0.001 1 1069 119 119 ALA H H 8.441 0.001 1 1070 119 119 ALA HA H 4.653 0.001 1 1071 119 119 ALA HB H 1.375 0.001 1 1072 119 119 ALA C C 177.601 0.001 1 1073 119 119 ALA CA C 52.191 0.001 1 1074 119 119 ALA CB C 20.001 0.001 1 1075 119 119 ALA N N 125.081 0.001 1 1076 120 120 VAL H H 8.769 0.001 1 1077 120 120 VAL HA H 4.349 0.001 1 1078 120 120 VAL HB H 2.090 0.001 1 1079 120 120 VAL HG1 H 1.016 0.001 2 1080 120 120 VAL HG2 H 1.016 0.001 2 1081 120 120 VAL C C 175.431 0.001 1 1082 120 120 VAL CA C 62.031 0.001 1 1083 120 120 VAL CB C 33.891 0.001 1 1084 120 120 VAL N N 122.021 0.001 1 1085 121 121 SER H H 8.424 0.001 1 1086 121 121 SER HA H 4.938 0.001 1 1087 121 121 SER HB2 H 3.951 0.001 2 1088 121 121 SER HB3 H 3.951 0.001 2 1089 121 121 SER C C 173.911 0.001 1 1090 121 121 SER CA C 57.861 0.001 1 1091 121 121 SER CB C 64.741 0.001 1 1092 121 121 SER N N 120.861 0.001 1 1093 122 122 ASN H H 8.360 0.001 1 1094 122 122 ASN HA H 4.632 0.001 1 1095 122 122 ASN HB2 H 3.015 0.001 2 1096 122 122 ASN HB3 H 2.718 0.001 2 1097 122 122 ASN HD21 H 7.401 0.001 2 1098 122 122 ASN HD22 H 6.615 0.001 2 1099 122 122 ASN C C 174.631 0.001 1 1100 122 122 ASN CA C 53.691 0.001 1 1101 122 122 ASN CB C 38.311 0.001 1 1102 122 122 ASN N N 118.591 0.001 1 1103 122 122 ASN ND2 N 110.591 0.001 1 1104 123 123 ALA H H 7.909 0.001 1 1105 123 123 ALA HA H 4.283 0.001 1 1106 123 123 ALA HB H 1.224 0.001 1 1107 123 123 ALA C C 177.131 0.001 1 1108 123 123 ALA CA C 51.961 0.001 1 1109 123 123 ALA CB C 19.641 0.001 1 1110 123 123 ALA N N 119.601 0.001 1 1111 124 124 ARG H H 8.552 0.001 1 1112 124 124 ARG HA H 4.697 0.001 1 1113 124 124 ARG HB2 H 1.951 0.001 2 1114 124 124 ARG HB3 H 1.758 0.001 2 1115 124 124 ARG HD2 H 2.930 0.001 2 1116 124 124 ARG HD3 H 2.930 0.001 2 1117 124 124 ARG HE H 7.933 0.001 1 1118 124 124 ARG HG2 H 1.758 0.001 2 1119 124 124 ARG HG3 H 1.621 0.001 2 1120 124 124 ARG CA C 53.281 0.001 1 1121 124 124 ARG N N 118.441 0.001 1 1122 124 124 ARG NE N 82.121 0.001 1 1123 125 125 PRO C C 178.221 0.001 1 1124 125 125 PRO CA C 66.691 0.001 1 1125 125 125 PRO CB C 32.181 0.001 1 1126 126 126 VAL H H 7.623 0.001 1 1127 126 126 VAL HA H 3.698 0.001 1 1128 126 126 VAL HB H 1.632 0.001 1 1129 126 126 VAL HG1 H 0.748 0.001 2 1130 126 126 VAL HG2 H 0.247 0.001 2 1131 126 126 VAL C C 176.611 0.001 1 1132 126 126 VAL CA C 65.151 0.001 1 1133 126 126 VAL N N 108.361 0.001 1 1134 127 127 ASP H H 7.442 0.001 1 1135 127 127 ASP HA H 4.567 0.001 1 1136 127 127 ASP HB2 H 2.730 0.001 2 1137 127 127 ASP HB3 H 2.924 0.001 2 1138 127 127 ASP C C 179.361 0.001 1 1139 127 127 ASP CA C 57.151 0.001 1 1140 127 127 ASP CB C 41.201 0.001 1 1141 127 127 ASP N N 120.721 0.001 1 1142 128 128 ALA H H 7.430 0.001 1 1143 128 128 ALA HA H 4.021 0.001 1 1144 128 128 ALA HB H 1.458 0.001 1 1145 128 128 ALA C C 179.171 0.001 1 1146 128 128 ALA CA C 55.121 0.001 1 1147 128 128 ALA CB C 18.291 0.001 1 1148 128 128 ALA N N 122.901 0.001 1 1149 129 129 LEU H H 7.705 0.001 1 1150 129 129 LEU HA H 3.984 0.001 1 1151 129 129 LEU HB2 H 1.951 0.001 2 1152 129 129 LEU HB3 H 1.454 0.001 2 1153 129 129 LEU HD1 H 0.772 0.001 2 1154 129 129 LEU HD2 H 0.772 0.001 2 1155 129 129 LEU HG H 1.111 0.001 1 1156 129 129 LEU C C 179.471 0.001 1 1157 129 129 LEU CA C 57.411 0.001 1 1158 129 129 LEU CB C 41.201 0.001 1 1159 129 129 LEU N N 115.191 0.001 1 1160 130 130 HIS H H 7.804 0.001 1 1161 130 130 HIS HA H 4.423 0.001 1 1162 130 130 HIS HB2 H 3.579 0.001 2 1163 130 130 HIS HB3 H 3.381 0.001 2 1164 130 130 HIS C C 174.101 0.001 1 1165 130 130 HIS CA C 57.971 0.001 1 1166 130 130 HIS CB C 28.931 0.001 1 1167 130 130 HIS N N 116.791 0.001 1 1168 131 131 ALA H H 7.570 0.001 1 1169 131 131 ALA HA H 4.760 0.001 1 1170 131 131 ALA HB H 1.626 0.001 1 1171 131 131 ALA C C 176.351 0.001 1 1172 131 131 ALA CA C 51.471 0.001 1 1173 131 131 ALA CB C 19.911 0.001 1 1174 131 131 ALA N N 121.591 0.001 1 1175 132 132 HIS H H 8.243 0.001 1 1176 132 132 HIS HA H 4.605 0.001 1 1177 132 132 HIS HB2 H 3.610 0.001 2 1178 132 132 HIS HB3 H 3.610 0.001 2 1179 132 132 HIS C C 174.911 0.001 1 1180 132 132 HIS CA C 57.191 0.001 1 1181 132 132 HIS CB C 26.861 0.001 1 1182 132 132 HIS N N 114.231 0.001 1 1183 133 133 GLN H H 8.026 0.001 1 1184 133 133 GLN HA H 4.909 0.001 1 1185 133 133 GLN HB2 H 2.530 0.001 2 1186 133 133 GLN HB3 H 1.853 0.001 2 1187 133 133 GLN HE21 H 7.540 0.001 2 1188 133 133 GLN HE22 H 7.317 0.001 2 1189 133 133 GLN HG2 H 2.622 0.001 2 1190 133 133 GLN HG3 H 2.530 0.001 2 1191 133 133 GLN C C 175.661 0.001 1 1192 133 133 GLN CA C 55.231 0.001 1 1193 133 133 GLN CB C 29.291 0.001 1 1194 133 133 GLN N N 118.251 0.001 1 1195 133 133 GLN NE2 N 112.141 0.001 1 1196 134 134 ALA H H 8.132 0.001 1 1197 134 134 ALA HA H 3.986 0.001 1 1198 134 134 ALA HB H 1.571 0.001 1 1199 134 134 ALA C C 179.121 0.001 1 1200 134 134 ALA CA C 55.161 0.001 1 1201 134 134 ALA CB C 19.911 0.001 1 1202 134 134 ALA N N 122.651 0.001 1 1203 135 135 ARG H H 8.471 0.001 1 1204 135 135 ARG HA H 4.052 0.001 1 1205 135 135 ARG HB2 H 2.059 0.001 2 1206 135 135 ARG HB3 H 1.967 0.001 2 1207 135 135 ARG HD2 H 3.334 0.001 2 1208 135 135 ARG HD3 H 3.334 0.001 2 1209 135 135 ARG HG2 H 1.967 0.001 2 1210 135 135 ARG HG3 H 1.735 0.001 2 1211 135 135 ARG C C 178.931 0.001 1 1212 135 135 ARG CA C 60.381 0.001 1 1213 135 135 ARG CB C 30.101 0.001 1 1214 135 135 ARG N N 116.741 0.001 1 1215 136 136 GLU H H 8.243 0.001 1 1216 136 136 GLU HA H 4.333 0.001 1 1217 136 136 GLU HB2 H 2.232 0.001 2 1218 136 136 GLU HB3 H 2.118 0.001 2 1219 136 136 GLU HG2 H 2.566 0.001 2 1220 136 136 GLU HG3 H 2.383 0.001 2 1221 136 136 GLU C C 178.821 0.001 1 1222 136 136 GLU CA C 58.611 0.001 1 1223 136 136 GLU CB C 28.841 0.001 1 1224 136 136 GLU N N 118.441 0.001 1 1225 137 137 VAL H H 7.635 0.001 1 1226 137 137 VAL HA H 3.810 0.001 1 1227 137 137 VAL HB H 2.314 0.001 1 1228 137 137 VAL HG1 H 1.113 0.001 2 1229 137 137 VAL HG2 H 1.113 0.001 2 1230 137 137 VAL C C 173.691 0.001 1 1231 137 137 VAL CA C 66.881 0.001 1 1232 137 137 VAL N N 119.891 0.001 1 1233 138 138 VAL H H 8.311 0.001 1 1234 138 138 VAL HA H 3.623 0.001 1 1235 138 138 VAL HB H 2.206 0.001 1 1236 138 138 VAL HG1 H 1.092 0.001 2 1237 138 138 VAL HG2 H 0.959 0.001 2 1238 138 138 VAL C C 177.721 0.001 1 1239 138 138 VAL CA C 67.481 0.001 1 1240 138 138 VAL CB C 39.481 0.001 1 1241 138 138 VAL N N 120.611 0.001 1 1242 139 139 ARG H H 7.980 0.001 1 1243 139 139 ARG HA H 4.257 0.001 1 1244 139 139 ARG HB2 H 2.053 0.001 2 1245 139 139 ARG HB3 H 1.898 0.001 2 1246 139 139 ARG HD2 H 3.377 0.001 2 1247 139 139 ARG HD3 H 3.293 0.001 2 1248 139 139 ARG HE H 7.673 0.001 1 1249 139 139 ARG HG2 H 1.898 0.001 2 1250 139 139 ARG HG3 H 1.748 0.001 2 1251 139 139 ARG C C 180.051 0.001 1 1252 139 139 ARG CA C 59.781 0.001 1 1253 139 139 ARG N N 118.881 0.001 1 1254 139 139 ARG NE N 84.111 0.001 1 1255 140 140 ARG H H 7.956 0.001 1 1256 140 140 ARG HA H 4.169 0.001 1 1257 140 140 ARG HB2 H 2.288 0.001 2 1258 140 140 ARG HB3 H 2.107 0.001 2 1259 140 140 ARG HD2 H 3.465 0.001 2 1260 140 140 ARG HD3 H 3.232 0.001 2 1261 140 140 ARG HE H 8.118 0.001 1 1262 140 140 ARG HG2 H 2.107 0.001 2 1263 140 140 ARG HG3 H 1.988 0.001 2 1264 140 140 ARG C C 178.741 0.001 1 1265 140 140 ARG CA C 59.031 0.001 1 1266 140 140 ARG CB C 30.011 0.001 1 1267 140 140 ARG N N 119.411 0.001 1 1268 140 140 ARG NE N 85.931 0.001 1 1269 141 141 ALA H H 8.435 0.001 1 1270 141 141 ALA HA H 3.799 0.001 1 1271 141 141 ALA HB H 1.333 0.001 1 1272 141 141 ALA C C 179.321 0.001 1 1273 141 141 ALA CA C 54.861 0.001 1 1274 141 141 ALA CB C 18.651 0.001 1 1275 141 141 ALA N N 122.941 0.001 1 1276 142 142 GLN H H 8.465 0.001 1 1277 142 142 GLN HA H 3.889 0.001 1 1278 142 142 GLN HB2 H 2.399 0.001 2 1279 142 142 GLN HB3 H 2.128 0.001 2 1280 142 142 GLN HE21 H 7.256 0.001 2 1281 142 142 GLN HE22 H 6.814 0.001 2 1282 142 142 GLN HG2 H 2.731 0.001 2 1283 142 142 GLN HG3 H 2.399 0.001 2 1284 142 142 GLN C C 178.311 0.001 1 1285 142 142 GLN CA C 58.951 0.001 1 1286 142 142 GLN CB C 28.841 0.001 1 1287 142 142 GLN N N 116.161 0.001 1 1288 142 142 GLN NE2 N 110.981 0.001 1 1289 143 143 ALA H H 7.670 0.001 1 1290 143 143 ALA HA H 4.312 0.001 1 1291 143 143 ALA HB H 1.599 0.001 1 1292 143 143 ALA C C 179.171 0.001 1 1293 143 143 ALA CA C 53.881 0.001 1 1294 143 143 ALA CB C 18.471 0.001 1 1295 143 143 ALA N N 120.141 0.001 1 1296 144 144 MET H H 7.541 0.001 1 1297 144 144 MET HA H 4.312 0.001 1 1298 144 144 MET HB2 H 2.010 0.001 2 1299 144 144 MET HB3 H 2.284 0.001 2 1300 144 144 MET HE H 2.284 0.001 1 1301 144 144 MET HG2 H 2.468 0.001 2 1302 144 144 MET HG3 H 2.284 0.001 2 1303 144 144 MET C C 176.531 0.001 1 1304 144 144 MET CA C 57.151 0.001 1 1305 144 144 MET CB C 33.441 0.001 1 1306 144 144 MET N N 116.551 0.001 1 1307 145 145 ALA H H 7.646 0.001 1 1308 145 145 ALA HA H 4.507 0.001 1 1309 145 145 ALA HB H 1.352 0.001 1 1310 145 145 ALA C C 176.221 0.001 1 1311 145 145 ALA CA C 53.091 0.001 1 1312 145 145 ALA CB C 20.451 0.001 1 1313 145 145 ALA N N 123.091 0.001 1 1314 146 146 TYR H H 7.699 0.001 1 1315 146 146 TYR HA H 4.559 0.001 1 1316 146 146 TYR HB2 H 3.196 0.001 2 1317 146 146 TYR HB3 H 3.038 0.001 2 1318 146 146 TYR HD1 H 6.978 0.001 3 1319 146 146 TYR HD2 H 6.978 0.001 3 1320 146 146 TYR HE1 H 7.222 0.001 3 1321 146 146 TYR HE2 H 7.222 0.001 3 1322 146 146 TYR CA C 59.141 0.001 1 1323 146 146 TYR N N 124.011 0.001 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 126 '126,126,129,129,129' '572,572,572,575,575,575' '769,769,769,772,772,772' '868,868,868,871,871,871' '997,997,997,1000,1000,1000' stop_ save_