data_15086 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of Hypothetical Protein Cgl2762 from Corynebacterium Glutamicum: Northeast Structural Genomics Consortium Target CgR3 ; _BMRB_accession_number 15086 _BMRB_flat_file_name bmr15086.str _Entry_type original _Submission_date 2006-12-28 _Accession_date 2006-12-28 _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 Singarapu 'Kiran Kumar' . . 2 sukumaran Dinesh . . 3 Parish David . . 4 Chen Chen X. . 5 Kellie Cunningham . . 6 Rong Xiao . . 7 'G V T' Swapna . . 8 Montelione Gaetano T. . 9 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 575 "13C chemical shifts" 411 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'complete entry citation' 2007-02-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of protein Cgl2762 from Corynebacterium glutamicum implicated in DNA transposition reveals a helix-turn-helix motif attached to a flexibly disordered leucine zipper. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18175328 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singarapu 'Kiran Kumar' . . 2 Xiao Rong . . 3 Sukumaran Dinesh K. . 4 Acton Thomas . . 5 Montelione Gaetano T. . 6 Szyperski Thomas . . stop_ _Journal_abbreviation Proteins _Journal_name_full 'Proteins: Structure, Function, and Bioinformatics' _Journal_volume 70 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1650 _Page_last 1654 _Year 2008 _Details . loop_ _Keyword 'GFT NMR' NESGC 'Protein Structure' PSI-2 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hypothetical protein Cgl2762' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hypothetical protein Cgl2762' $hypothetical_protein_Cgl2762 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hypothetical_protein_Cgl2762 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hypothetical_protein_Cgl2762 _Molecular_mass 11048.383 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MPTKTYSEEFKRDAVALYEN SDGASLQQIANDLGINRVTL KNWIIKYGSNHNVQGTTPSA AVSEAEQIRQLKKENALQRA RTRHPAESCLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 THR 4 LYS 5 THR 6 TYR 7 SER 8 GLU 9 GLU 10 PHE 11 LYS 12 ARG 13 ASP 14 ALA 15 VAL 16 ALA 17 LEU 18 TYR 19 GLU 20 ASN 21 SER 22 ASP 23 GLY 24 ALA 25 SER 26 LEU 27 GLN 28 GLN 29 ILE 30 ALA 31 ASN 32 ASP 33 LEU 34 GLY 35 ILE 36 ASN 37 ARG 38 VAL 39 THR 40 LEU 41 LYS 42 ASN 43 TRP 44 ILE 45 ILE 46 LYS 47 TYR 48 GLY 49 SER 50 ASN 51 HIS 52 ASN 53 VAL 54 GLN 55 GLY 56 THR 57 THR 58 PRO 59 SER 60 ALA 61 ALA 62 VAL 63 SER 64 GLU 65 ALA 66 GLU 67 GLN 68 ILE 69 ARG 70 GLN 71 LEU 72 LYS 73 LYS 74 GLU 75 ASN 76 ALA 77 LEU 78 GLN 79 ARG 80 ALA 81 ARG 82 THR 83 ARG 84 HIS 85 PRO 86 ALA 87 GLU 88 SER 89 CYS 90 LEU 91 GLU 92 HIS 93 HIS 94 HIS 95 HIS 96 HIS 97 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-27 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 2JN6 "Solution Nmr Structure Of Protein Cgl2762 From Corynebacterium Glutamicum: Northeast Structural Genomics Consortium Target Cgr3" 100.00 97 100.00 100.00 3.23e-65 DBJ BAC00156 "Hypothetical protein [Corynebacterium glutamicum ATCC 13032]" 91.75 89 100.00 100.00 7.57e-59 EMBL CAF20784 "transposase [Corynebacterium glutamicum ATCC 13032]" 91.75 89 100.00 100.00 7.57e-59 EMBL CCH25886 "hypothetical protein WA5_2666 [Corynebacterium glutamicum K051]" 91.75 89 100.00 100.00 7.57e-59 GB AGT06475 "transposase [Corynebacterium glutamicum MB001]" 91.75 89 100.00 100.00 7.57e-59 REF NP_601957 "hypothetical protein NCgl2666 [Corynebacterium glutamicum ATCC 13032]" 91.75 89 100.00 100.00 7.57e-59 REF WP_011015358 "transposase [Corynebacterium glutamicum]" 91.75 89 100.00 100.00 7.57e-59 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 $hypothetical_protein_Cgl2762 'Corynebacterium glutamicum' 1718 Bacteria . Corynebacterium glutamicum XL10 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 $hypothetical_protein_Cgl2762 'recombinant technology' . Escherichia coli BL21(DE3)+magic pET21 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 $hypothetical_protein_Cgl2762 1.2 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Huang, Swapana, Rajan, Ke, Xia, Shukla, Inouye and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_4,3D_GFT_HNNCABCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HNNCABCA' _Sample_label $sample_1 save_ save_4,3D_GFT_CABCACONNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT CABCACONNH' _Sample_label $sample_1 save_ save_4,3D_GFT_HABCABCONNH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HABCABCONNH' _Sample_label $sample_1 save_ save_4,3D_GFT_HCCH_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HCCH TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_13C,15N_simulatanious_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N simulatanious NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 100 10 mM pH 4.4 .1 pH pressure 1 . atm temperature 298 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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 $CNS stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '4,3D GFT HNNCABCA' '4,3D GFT CABCACONNH' '4,3D GFT HABCABCONNH' '4,3D GFT HCCH TOCSY' '3D HCCH-TOCSY' '3D HNCO' 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 'hypothetical protein Cgl2762' _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 PRO HA H 4.477 0.000 1 2 2 2 PRO HB2 H 2.061 0.000 2 3 2 2 PRO HB3 H 2.493 0.000 2 4 2 2 PRO HG2 H 2.039 0.000 2 5 2 2 PRO HG3 H 2.077 0.000 2 6 2 2 PRO HD2 H 3.445 0.000 2 7 2 2 PRO HD3 H 3.406 0.000 2 8 2 2 PRO C C 173.760 0.000 1 9 2 2 PRO CA C 63.194 0.000 1 10 2 2 PRO CB C 33.391 0.000 1 11 2 2 PRO CG C 27.140 0.000 1 12 2 2 PRO CD C 50.040 0.000 1 13 3 3 THR H H 8.671 0.000 1 14 3 3 THR HA H 4.332 0.000 1 15 3 3 THR HB H 4.114 0.000 1 16 3 3 THR HG2 H 1.222 0.000 1 17 3 3 THR C C 174.941 0.000 1 18 3 3 THR CA C 63.075 0.000 1 19 3 3 THR CB C 70.569 0.000 1 20 3 3 THR CG2 C 22.604 0.000 1 21 3 3 THR N N 116.673 0.000 1 22 4 4 LYS H H 8.424 0.000 1 23 4 4 LYS HA H 4.258 0.000 1 24 4 4 LYS HB2 H 1.622 0.001 2 25 4 4 LYS HB3 H 1.575 0.000 2 26 4 4 LYS HG2 H 1.234 0.000 2 27 4 4 LYS HG3 H 1.186 0.000 2 28 4 4 LYS HD2 H 1.606 0.001 2 29 4 4 LYS HD3 H 1.608 0.002 2 30 4 4 LYS HE2 H 2.871 0.003 2 31 4 4 LYS HE3 H 2.880 0.000 2 32 4 4 LYS C C 176.525 0.000 1 33 4 4 LYS CA C 56.880 0.000 1 34 4 4 LYS CB C 33.981 0.000 1 35 4 4 LYS CG C 25.285 0.000 1 36 4 4 LYS CD C 29.723 0.000 1 37 4 4 LYS CE C 42.772 0.000 1 38 4 4 LYS N N 126.062 0.000 1 39 5 5 THR H H 8.000 0.000 1 40 5 5 THR HA H 4.355 0.001 1 41 5 5 THR HB H 4.005 0.000 1 42 5 5 THR HG2 H 1.095 0.000 1 43 5 5 THR C C 174.274 0.000 1 44 5 5 THR CA C 61.524 0.000 1 45 5 5 THR CB C 71.093 0.000 1 46 5 5 THR CG2 C 22.372 0.000 1 47 5 5 THR N N 117.514 0.000 1 48 6 6 TYR H H 8.359 0.000 1 49 6 6 TYR HA H 4.545 0.000 1 50 6 6 TYR HB2 H 2.775 0.000 2 51 6 6 TYR HB3 H 2.553 0.000 2 52 6 6 TYR HD1 H 6.795 0.005 1 53 6 6 TYR HD2 H 6.795 0.005 1 54 6 6 TYR HE1 H 6.655 0.000 1 55 6 6 TYR HE2 H 6.655 0.000 1 56 6 6 TYR C C 176.455 0.000 1 57 6 6 TYR CA C 57.572 0.000 1 58 6 6 TYR CB C 41.715 0.000 1 59 6 6 TYR CD1 C 134.152 0.000 1 60 6 6 TYR CE1 C 118.268 0.000 1 61 6 6 TYR N N 123.407 0.000 1 62 7 7 SER H H 8.863 0.001 1 63 7 7 SER HA H 4.401 0.000 1 64 7 7 SER HB2 H 4.412 0.002 2 65 7 7 SER HB3 H 4.079 0.000 2 66 7 7 SER C C 175.455 0.000 1 67 7 7 SER CA C 57.947 0.000 1 68 7 7 SER CB C 65.508 0.000 1 69 7 7 SER N N 120.674 0.000 1 70 8 8 GLU H H 8.915 0.000 1 71 8 8 GLU HA H 3.596 0.005 1 72 8 8 GLU HB2 H 2.004 0.000 1 73 8 8 GLU HB3 H 2.004 0.000 1 74 8 8 GLU HG2 H 2.357 0.000 2 75 8 8 GLU HG3 H 2.246 0.000 2 76 8 8 GLU C C 179.096 0.000 1 77 8 8 GLU CA C 60.287 0.000 1 78 8 8 GLU CB C 29.630 0.000 1 79 8 8 GLU CG C 37.243 0.000 1 80 8 8 GLU N N 121.358 0.000 1 81 9 9 GLU H H 8.407 0.002 1 82 9 9 GLU HA H 3.717 0.003 1 83 9 9 GLU HB2 H 1.873 0.000 2 84 9 9 GLU HB3 H 2.031 0.000 2 85 9 9 GLU HG2 H 2.252 0.000 2 86 9 9 GLU HG3 H 2.339 0.000 2 87 9 9 GLU C C 178.359 0.000 1 88 9 9 GLU CA C 60.531 0.000 1 89 9 9 GLU CB C 29.511 0.000 1 90 9 9 GLU CG C 36.487 0.000 1 91 9 9 GLU N N 118.476 0.000 1 92 10 10 PHE H H 7.894 0.000 1 93 10 10 PHE HA H 3.968 0.000 1 94 10 10 PHE HB2 H 3.219 0.003 2 95 10 10 PHE HB3 H 3.218 0.000 2 96 10 10 PHE HD1 H 7.075 0.000 1 97 10 10 PHE HD2 H 7.075 0.000 1 98 10 10 PHE HE1 H 7.290 0.000 1 99 10 10 PHE HE2 H 7.290 0.000 1 100 10 10 PHE HZ H 7.411 0.002 1 101 10 10 PHE C C 178.943 0.000 1 102 10 10 PHE CA C 62.309 0.000 1 103 10 10 PHE CB C 40.158 0.000 1 104 10 10 PHE CD1 C 133.117 0.000 1 105 10 10 PHE CE1 C 131.742 0.000 1 106 10 10 PHE CZ C 130.443 0.000 1 107 10 10 PHE N N 121.586 0.000 1 108 11 11 LYS H H 7.575 0.000 1 109 11 11 LYS HA H 3.192 0.000 1 110 11 11 LYS HB2 H 1.129 0.002 2 111 11 11 LYS HB3 H 0.421 0.008 2 112 11 11 LYS HG2 H -1.447 0.008 2 113 11 11 LYS HG3 H 0.930 0.000 2 114 11 11 LYS HD2 H 0.864 0.002 2 115 11 11 LYS HD3 H 0.662 0.003 2 116 11 11 LYS HE2 H 2.588 0.005 2 117 11 11 LYS HE3 H 2.671 0.002 2 118 11 11 LYS C C 179.234 0.000 1 119 11 11 LYS CA C 60.013 0.000 1 120 11 11 LYS CB C 33.222 0.000 1 121 11 11 LYS CG C 24.261 0.000 1 122 11 11 LYS CD C 30.630 0.000 1 123 11 11 LYS CE C 42.979 0.000 1 124 11 11 LYS N N 118.947 0.000 1 125 12 12 ARG H H 7.814 0.001 1 126 12 12 ARG HA H 3.389 0.003 1 127 12 12 ARG HB2 H 1.590 0.000 2 128 12 12 ARG HB3 H 1.564 0.000 2 129 12 12 ARG HG2 H 1.300 0.001 2 130 12 12 ARG HG3 H 1.048 0.000 2 131 12 12 ARG HD2 H 3.043 0.000 2 132 12 12 ARG HD3 H 2.964 0.000 2 133 12 12 ARG HE H 7.383 0.008 1 134 12 12 ARG C C 180.819 0.000 1 135 12 12 ARG CA C 60.607 0.000 1 136 12 12 ARG CB C 30.323 0.000 1 137 12 12 ARG CG C 28.993 0.000 1 138 12 12 ARG CD C 43.920 0.000 1 139 12 12 ARG N N 117.485 0.000 1 140 12 12 ARG NE N 36.198 0.000 1 141 13 13 ASP H H 8.295 0.003 1 142 13 13 ASP HA H 4.287 0.001 1 143 13 13 ASP HB2 H 2.459 0.000 2 144 13 13 ASP HB3 H 2.683 0.003 2 145 13 13 ASP C C 178.998 0.000 1 146 13 13 ASP CA C 57.201 0.000 1 147 13 13 ASP CB C 39.311 0.000 1 148 13 13 ASP N N 122.021 0.000 1 149 14 14 ALA H H 8.286 0.000 1 150 14 14 ALA HA H 3.835 0.000 1 151 14 14 ALA HB H 1.414 0.001 1 152 14 14 ALA C C 179.776 0.000 1 153 14 14 ALA CA C 55.817 0.000 1 154 14 14 ALA CB C 19.181 0.000 1 155 14 14 ALA N N 126.000 0.000 1 156 15 15 VAL H H 7.881 0.000 1 157 15 15 VAL HA H 3.501 0.000 1 158 15 15 VAL HB H 2.109 0.000 1 159 15 15 VAL HG1 H 1.215 0.000 2 160 15 15 VAL HG2 H 1.007 0.005 2 161 15 15 VAL C C 178.220 0.000 1 162 15 15 VAL CA C 67.639 0.000 1 163 15 15 VAL CB C 32.380 0.000 1 164 15 15 VAL CG1 C 24.924 0.000 1 165 15 15 VAL CG2 C 22.625 0.000 1 166 15 15 VAL N N 117.875 0.000 1 167 16 16 ALA H H 8.081 0.000 1 168 16 16 ALA HA H 4.149 0.007 1 169 16 16 ALA HB H 1.448 0.007 1 170 16 16 ALA C C 180.874 0.000 1 171 16 16 ALA CA C 55.817 0.000 1 172 16 16 ALA CB C 18.512 0.000 1 173 16 16 ALA N N 123.100 0.000 1 174 17 17 LEU H H 7.967 0.001 1 175 17 17 LEU HA H 4.041 0.000 1 176 17 17 LEU HB2 H 1.701 0.000 2 177 17 17 LEU HB3 H 1.858 0.002 2 178 17 17 LEU HG H 1.559 0.000 1 179 17 17 LEU HD1 H 0.839 0.010 2 180 17 17 LEU HD2 H 0.885 0.001 2 181 17 17 LEU C C 180.805 0.000 1 182 17 17 LEU CA C 58.668 0.000 1 183 17 17 LEU CB C 42.252 0.000 1 184 17 17 LEU CG C 27.627 0.000 1 185 17 17 LEU CD1 C 24.910 0.000 1 186 17 17 LEU CD2 C 25.895 0.000 1 187 17 17 LEU N N 120.170 0.000 1 188 18 18 TYR H H 7.880 0.000 1 189 18 18 TYR HA H 4.078 0.000 1 190 18 18 TYR HB2 H 3.299 0.003 2 191 18 18 TYR HB3 H 2.973 0.002 2 192 18 18 TYR HD1 H 6.902 0.000 1 193 18 18 TYR HD2 H 6.902 0.000 1 194 18 18 TYR HE1 H 6.776 0.000 1 195 18 18 TYR HE2 H 6.776 0.000 1 196 18 18 TYR C C 179.137 0.000 1 197 18 18 TYR CA C 62.504 0.000 1 198 18 18 TYR CB C 38.802 0.000 1 199 18 18 TYR CD1 C 133.230 0.000 1 200 18 18 TYR CE1 C 119.422 0.000 1 201 18 18 TYR N N 119.428 0.000 1 202 19 19 GLU H H 8.903 0.002 1 203 19 19 GLU HA H 3.753 0.000 1 204 19 19 GLU HB2 H 2.095 0.005 2 205 19 19 GLU HB3 H 2.083 0.000 2 206 19 19 GLU HG2 H 2.472 0.006 2 207 19 19 GLU HG3 H 2.828 0.000 2 208 19 19 GLU C C 178.484 0.000 1 209 19 19 GLU CA C 59.630 0.000 1 210 19 19 GLU CB C 29.616 0.000 1 211 19 19 GLU CG C 36.592 0.000 1 212 19 19 GLU N N 119.390 0.000 1 213 20 20 ASN H H 7.992 0.000 1 214 20 20 ASN HA H 4.817 0.000 1 215 20 20 ASN HB2 H 2.902 0.000 2 216 20 20 ASN HB3 H 2.730 0.002 2 217 20 20 ASN HD21 H 7.687 0.003 2 218 20 20 ASN HD22 H 7.022 0.006 2 219 20 20 ASN C C 176.094 0.000 1 220 20 20 ASN CA C 54.006 0.000 1 221 20 20 ASN CB C 39.792 0.000 1 222 20 20 ASN N N 116.272 0.000 1 223 20 20 ASN ND2 N 114.619 0.000 1 224 21 21 SER H H 7.321 0.000 1 225 21 21 SER HA H 4.462 0.009 1 226 21 21 SER HB2 H 3.974 0.008 2 227 21 21 SER HB3 H 3.979 0.001 2 228 21 21 SER C C 174.927 0.000 1 229 21 21 SER CA C 59.494 0.000 1 230 21 21 SER CB C 64.497 0.000 1 231 21 21 SER N N 116.410 0.000 1 232 22 22 ASP H H 8.513 0.000 1 233 22 22 ASP HA H 4.475 0.006 1 234 22 22 ASP HB2 H 2.607 0.000 2 235 22 22 ASP HB3 H 2.793 0.000 2 236 22 22 ASP C C 177.595 0.000 1 237 22 22 ASP CA C 55.139 0.000 1 238 22 22 ASP CB C 40.619 0.000 1 239 22 22 ASP N N 123.059 0.000 1 240 23 23 GLY H H 8.379 0.000 1 241 23 23 GLY HA2 H 4.032 0.000 2 242 23 23 GLY HA3 H 3.674 0.003 2 243 23 23 GLY C C 175.705 0.000 1 244 23 23 GLY CA C 46.635 0.000 1 245 23 23 GLY N N 109.778 0.000 1 246 24 24 ALA H H 7.566 0.003 1 247 24 24 ALA HA H 4.419 0.000 1 248 24 24 ALA HB H 1.387 0.001 1 249 24 24 ALA C C 178.442 0.000 1 250 24 24 ALA CA C 52.924 0.000 1 251 24 24 ALA CB C 20.517 0.000 1 252 24 24 ALA N N 123.975 0.000 1 253 25 25 SER H H 8.475 0.002 1 254 25 25 SER HA H 4.661 0.001 1 255 25 25 SER HB2 H 4.041 0.000 2 256 25 25 SER HB3 H 4.345 0.000 2 257 25 25 SER C C 175.789 0.000 1 258 25 25 SER CA C 57.667 0.000 1 259 25 25 SER CB C 65.752 0.000 1 260 25 25 SER N N 116.854 0.000 1 261 26 26 LEU H H 8.689 0.002 1 262 26 26 LEU HA H 3.839 0.000 1 263 26 26 LEU HB2 H 1.446 0.005 2 264 26 26 LEU HB3 H 1.693 0.001 2 265 26 26 LEU HG H 1.423 0.003 1 266 26 26 LEU HD1 H 0.601 0.005 2 267 26 26 LEU HD2 H 0.536 0.000 2 268 26 26 LEU C C 179.429 0.000 1 269 26 26 LEU CA C 59.691 0.000 1 270 26 26 LEU CB C 43.297 0.000 1 271 26 26 LEU CG C 28.088 0.000 1 272 26 26 LEU CD1 C 26.231 0.000 1 273 26 26 LEU CD2 C 25.730 0.000 1 274 26 26 LEU N N 124.286 0.000 1 275 27 27 GLN H H 8.457 0.005 1 276 27 27 GLN HA H 3.722 0.000 1 277 27 27 GLN HB2 H 1.940 0.000 2 278 27 27 GLN HB3 H 2.148 0.004 2 279 27 27 GLN HG2 H 2.394 0.000 2 280 27 27 GLN HG3 H 2.278 0.000 2 281 27 27 GLN HE21 H 7.420 0.004 2 282 27 27 GLN HE22 H 7.147 0.000 2 283 27 27 GLN C C 178.276 0.000 1 284 27 27 GLN CA C 59.278 0.000 1 285 27 27 GLN CB C 29.680 0.000 1 286 27 27 GLN CG C 34.290 0.000 1 287 27 27 GLN N N 116.822 0.000 1 288 27 27 GLN NE2 N 115.163 0.000 1 289 28 28 GLN H H 7.934 0.000 1 290 28 28 GLN HA H 3.957 0.000 1 291 28 28 GLN HB2 H 2.266 0.000 2 292 28 28 GLN HB3 H 2.149 0.000 2 293 28 28 GLN HG2 H 2.420 0.002 2 294 28 28 GLN HG3 H 2.417 0.001 2 295 28 28 GLN HE21 H 7.825 0.002 2 296 28 28 GLN HE22 H 6.955 0.000 2 297 28 28 GLN C C 179.068 0.000 1 298 28 28 GLN CA C 59.631 0.000 1 299 28 28 GLN CB C 29.518 0.000 1 300 28 28 GLN CG C 34.494 0.000 1 301 28 28 GLN N N 120.347 0.000 1 302 28 28 GLN NE2 N 115.134 0.000 1 303 29 29 ILE H H 7.885 0.002 1 304 29 29 ILE HA H 3.840 0.000 1 305 29 29 ILE HB H 1.973 0.002 1 306 29 29 ILE HG12 H 1.695 0.000 2 307 29 29 ILE HG13 H 1.522 0.003 2 308 29 29 ILE HG2 H 0.906 0.000 1 309 29 29 ILE HD1 H 0.791 0.000 1 310 29 29 ILE C C 178.790 0.000 1 311 29 29 ILE CA C 63.450 0.000 1 312 29 29 ILE CB C 36.596 0.000 1 313 29 29 ILE CG1 C 28.819 0.000 1 314 29 29 ILE CG2 C 18.620 0.000 1 315 29 29 ILE CD1 C 10.830 0.000 1 316 29 29 ILE N N 119.390 0.000 1 317 30 30 ALA H H 8.373 0.002 1 318 30 30 ALA HA H 3.703 0.003 1 319 30 30 ALA HB H 1.279 0.002 1 320 30 30 ALA C C 180.429 0.000 1 321 30 30 ALA CA C 56.412 0.000 1 322 30 30 ALA CB C 17.251 0.000 1 323 30 30 ALA N N 122.037 0.000 1 324 31 31 ASN H H 8.337 0.003 1 325 31 31 ASN HA H 4.433 0.007 1 326 31 31 ASN HB2 H 3.051 0.008 2 327 31 31 ASN HB3 H 2.933 0.000 2 328 31 31 ASN HD21 H 7.697 0.001 2 329 31 31 ASN HD22 H 7.021 0.008 2 330 31 31 ASN C C 179.790 0.000 1 331 31 31 ASN CA C 56.565 0.000 1 332 31 31 ASN CB C 38.384 0.000 1 333 31 31 ASN N N 116.935 0.000 1 334 31 31 ASN ND2 N 112.164 0.000 1 335 32 32 ASP H H 8.472 0.001 1 336 32 32 ASP HA H 4.407 0.000 1 337 32 32 ASP HB2 H 2.724 0.005 2 338 32 32 ASP HB3 H 3.067 0.000 2 339 32 32 ASP C C 178.957 0.000 1 340 32 32 ASP CA C 57.690 0.000 1 341 32 32 ASP CB C 40.027 0.000 1 342 32 32 ASP N N 122.496 0.000 1 343 33 33 LEU H H 7.937 0.001 1 344 33 33 LEU HA H 4.426 0.000 1 345 33 33 LEU HB2 H 1.669 0.000 2 346 33 33 LEU HB3 H 1.873 0.000 2 347 33 33 LEU HG H 1.888 0.000 1 348 33 33 LEU HD1 H 0.848 0.006 2 349 33 33 LEU HD2 H 0.824 0.000 2 350 33 33 LEU C C 178.248 0.000 1 351 33 33 LEU CA C 55.691 0.000 1 352 33 33 LEU CB C 44.940 0.000 1 353 33 33 LEU CG C 27.496 0.000 1 354 33 33 LEU CD1 C 23.185 0.000 1 355 33 33 LEU CD2 C 27.689 0.000 1 356 33 33 LEU N N 118.069 0.000 1 357 34 34 GLY H H 8.060 0.003 1 358 34 34 GLY HA2 H 3.972 0.002 2 359 34 34 GLY HA3 H 4.119 0.000 2 360 34 34 GLY C C 175.872 0.000 1 361 34 34 GLY CA C 47.155 0.000 1 362 34 34 GLY N N 110.036 0.000 1 363 35 35 ILE H H 7.957 0.000 1 364 35 35 ILE HA H 4.726 0.000 1 365 35 35 ILE HB H 1.610 0.000 1 366 35 35 ILE HG12 H 1.000 0.000 2 367 35 35 ILE HG13 H 1.098 0.000 2 368 35 35 ILE HG2 H 0.769 0.000 1 369 35 35 ILE HD1 H 0.349 0.000 1 370 35 35 ILE C C 175.219 0.000 1 371 35 35 ILE CA C 59.424 0.000 1 372 35 35 ILE CB C 41.892 0.000 1 373 35 35 ILE CG1 C 25.420 0.000 1 374 35 35 ILE CG2 C 17.825 0.000 1 375 35 35 ILE CD1 C 15.788 0.000 1 376 35 35 ILE N N 114.255 0.000 1 377 36 36 ASN H H 8.204 0.002 1 378 36 36 ASN HA H 4.611 0.004 1 379 36 36 ASN HB2 H 2.982 0.000 2 380 36 36 ASN HB3 H 2.798 0.000 2 381 36 36 ASN HD21 H 7.771 0.000 2 382 36 36 ASN HD22 H 7.135 0.000 2 383 36 36 ASN C C 177.456 0.000 1 384 36 36 ASN CA C 53.562 0.000 1 385 36 36 ASN CB C 40.236 0.000 1 386 36 36 ASN N N 119.830 0.000 1 387 36 36 ASN ND2 N 115.096 0.000 1 388 37 37 ARG H H 9.015 0.000 1 389 37 37 ARG HA H 3.489 0.002 1 390 37 37 ARG HB2 H 1.687 0.001 2 391 37 37 ARG HB3 H 1.730 0.002 2 392 37 37 ARG HG2 H 1.379 0.002 2 393 37 37 ARG HG3 H 1.486 0.000 2 394 37 37 ARG HD2 H 3.144 0.000 2 395 37 37 ARG HD3 H 3.142 0.005 2 396 37 37 ARG HE H 7.375 0.011 1 397 37 37 ARG C C 178.012 0.000 1 398 37 37 ARG CA C 60.667 0.000 1 399 37 37 ARG CB C 30.690 0.000 1 400 37 37 ARG CG C 27.757 0.000 1 401 37 37 ARG CD C 44.045 0.000 1 402 37 37 ARG N N 125.002 0.000 1 403 37 37 ARG NE N 35.528 0.000 1 404 38 38 VAL H H 8.598 0.000 1 405 38 38 VAL HA H 3.838 0.003 1 406 38 38 VAL HB H 1.946 0.000 1 407 38 38 VAL HG1 H 2.285 0.000 2 408 38 38 VAL HG2 H 2.288 0.000 2 409 38 38 VAL C C 179.429 0.000 1 410 38 38 VAL CA C 59.601 0.000 1 411 38 38 VAL CB C 29.353 0.000 1 412 38 38 VAL CG1 C 7.969 0.000 1 413 38 38 VAL CG2 C 8.224 0.000 1 414 38 38 VAL N N 118.811 0.000 1 415 39 39 THR H H 7.309 0.000 1 416 39 39 THR HA H 3.624 0.000 1 417 39 39 THR HB H 3.809 0.000 1 418 39 39 THR HG2 H 0.449 0.002 1 419 39 39 THR C C 175.288 0.000 1 420 39 39 THR CA C 66.579 0.000 1 421 39 39 THR CB C 68.621 0.000 1 422 39 39 THR CG2 C 22.628 0.000 1 423 39 39 THR N N 117.881 0.000 1 424 40 40 LEU H H 6.944 0.003 1 425 40 40 LEU HA H 3.312 0.000 1 426 40 40 LEU HB2 H 0.901 0.001 2 427 40 40 LEU HB3 H 1.617 0.002 2 428 40 40 LEU HG H 1.315 0.002 1 429 40 40 LEU HD1 H 0.805 0.004 2 430 40 40 LEU HD2 H 0.728 0.000 2 431 40 40 LEU C C 178.762 0.000 1 432 40 40 LEU CA C 58.052 0.000 1 433 40 40 LEU CB C 41.167 0.000 1 434 40 40 LEU CG C 27.509 0.000 1 435 40 40 LEU CD1 C 23.325 0.000 1 436 40 40 LEU CD2 C 28.340 0.000 1 437 40 40 LEU N N 119.761 0.000 1 438 41 41 LYS H H 8.082 0.003 1 439 41 41 LYS HA H 3.657 0.000 1 440 41 41 LYS HB2 H 1.855 0.000 2 441 41 41 LYS HB3 H 1.704 0.001 2 442 41 41 LYS HG2 H 1.426 0.002 2 443 41 41 LYS HG3 H 1.293 0.006 2 444 41 41 LYS HD2 H 1.542 0.000 2 445 41 41 LYS HD3 H 1.611 0.000 2 446 41 41 LYS HE2 H 2.857 0.000 2 447 41 41 LYS HE3 H 2.856 0.000 2 448 41 41 LYS C C 179.109 0.000 1 449 41 41 LYS CA C 60.744 0.000 1 450 41 41 LYS CB C 32.601 0.000 1 451 41 41 LYS CG C 25.831 0.000 1 452 41 41 LYS CD C 30.059 0.000 1 453 41 41 LYS CE C 42.634 0.000 1 454 41 41 LYS N N 118.069 0.000 1 455 42 42 ASN H H 7.562 0.004 1 456 42 42 ASN HA H 4.466 0.000 1 457 42 42 ASN HB2 H 3.048 0.000 2 458 42 42 ASN HB3 H 2.904 0.003 2 459 42 42 ASN HD21 H 6.980 0.000 2 460 42 42 ASN HD22 H 7.480 0.004 2 461 42 42 ASN C C 179.610 0.000 1 462 42 42 ASN CA C 56.905 0.000 1 463 42 42 ASN CB C 38.643 0.000 1 464 42 42 ASN N N 117.962 0.000 1 465 42 42 ASN ND2 N 112.991 0.000 1 466 43 43 TRP H H 8.326 0.001 1 467 43 43 TRP HA H 4.763 0.003 1 468 43 43 TRP HB2 H 3.185 0.000 2 469 43 43 TRP HB3 H 3.548 0.000 2 470 43 43 TRP HD1 H 7.195 0.003 1 471 43 43 TRP HE1 H 10.298 0.000 1 472 43 43 TRP HE3 H 7.254 0.000 1 473 43 43 TRP HZ2 H 7.220 0.000 1 474 43 43 TRP HZ3 H 6.631 0.003 1 475 43 43 TRP HH2 H 6.265 0.004 1 476 43 43 TRP C C 179.387 0.000 1 477 43 43 TRP CA C 58.858 0.000 1 478 43 43 TRP CB C 29.165 0.000 1 479 43 43 TRP CD1 C 125.171 0.000 1 480 43 43 TRP CE3 C 120.327 0.000 1 481 43 43 TRP CZ2 C 115.962 0.000 1 482 43 43 TRP CZ3 C 121.570 0.000 1 483 43 43 TRP CH2 C 124.221 0.000 1 484 43 43 TRP N N 123.291 0.000 1 485 43 43 TRP NE1 N 129.549 0.000 1 486 44 44 ILE H H 8.666 0.000 1 487 44 44 ILE HA H 3.678 0.000 1 488 44 44 ILE HB H 1.931 0.000 1 489 44 44 ILE HG12 H 0.919 0.002 2 490 44 44 ILE HG13 H 1.738 0.003 2 491 44 44 ILE HG2 H 0.931 0.007 1 492 44 44 ILE HD1 H 0.250 0.002 1 493 44 44 ILE C C 180.068 0.000 1 494 44 44 ILE CA C 66.267 0.000 1 495 44 44 ILE CB C 38.831 0.000 1 496 44 44 ILE CG1 C 31.021 0.000 1 497 44 44 ILE CG2 C 18.484 0.000 1 498 44 44 ILE CD1 C 15.965 0.000 1 499 44 44 ILE N N 122.434 0.000 1 500 45 45 ILE H H 7.851 0.004 1 501 45 45 ILE HA H 3.689 0.000 1 502 45 45 ILE HB H 1.989 0.000 1 503 45 45 ILE HG12 H 1.728 0.000 2 504 45 45 ILE HG13 H 1.188 0.000 2 505 45 45 ILE HG2 H 0.899 0.000 1 506 45 45 ILE HD1 H 0.874 0.003 1 507 45 45 ILE C C 178.679 0.000 1 508 45 45 ILE CA C 65.398 0.000 1 509 45 45 ILE CB C 38.681 0.000 1 510 45 45 ILE CG1 C 29.697 0.000 1 511 45 45 ILE CG2 C 17.846 0.000 1 512 45 45 ILE CD1 C 13.730 0.000 1 513 45 45 ILE N N 121.324 0.000 1 514 46 46 LYS H H 7.561 0.002 1 515 46 46 LYS HA H 3.983 0.000 1 516 46 46 LYS HB2 H 1.359 0.000 2 517 46 46 LYS HB3 H 1.612 0.002 2 518 46 46 LYS HG2 H 0.964 0.000 2 519 46 46 LYS HG3 H 0.486 0.000 2 520 46 46 LYS HD2 H 1.366 0.000 2 521 46 46 LYS HD3 H 1.502 0.002 2 522 46 46 LYS HE2 H 2.826 0.002 2 523 46 46 LYS HE3 H 2.819 0.000 2 524 46 46 LYS C C 179.207 0.000 1 525 46 46 LYS CA C 59.672 0.000 1 526 46 46 LYS CB C 34.251 0.000 1 527 46 46 LYS CG C 25.386 0.000 1 528 46 46 LYS CD C 29.992 0.000 1 529 46 46 LYS CE C 42.618 0.000 1 530 46 46 LYS N N 119.555 0.000 1 531 47 47 TYR H H 8.788 0.000 1 532 47 47 TYR HA H 4.777 0.002 1 533 47 47 TYR HB2 H 2.665 0.000 2 534 47 47 TYR HB3 H 3.329 0.005 2 535 47 47 TYR HD1 H 7.143 0.004 1 536 47 47 TYR HD2 H 7.143 0.004 1 537 47 47 TYR HE1 H 6.607 0.005 1 538 47 47 TYR HE2 H 6.607 0.005 1 539 47 47 TYR C C 177.775 0.000 1 540 47 47 TYR CA C 59.025 0.000 1 541 47 47 TYR CB C 40.037 0.000 1 542 47 47 TYR CD1 C 133.429 0.000 1 543 47 47 TYR CE1 C 118.798 0.000 1 544 47 47 TYR N N 114.356 0.000 1 545 48 48 GLY H H 8.295 0.003 1 546 48 48 GLY HA2 H 3.978 0.000 2 547 48 48 GLY HA3 H 4.188 0.000 2 548 48 48 GLY C C 175.149 0.000 1 549 48 48 GLY CA C 46.396 0.000 1 550 48 48 GLY N N 110.152 0.000 1 551 49 49 SER H H 9.235 0.002 1 552 49 49 SER HA H 4.425 0.004 1 553 49 49 SER HB2 H 3.883 0.000 2 554 49 49 SER HB3 H 3.884 0.000 2 555 49 49 SER C C 175.650 0.000 1 556 49 49 SER CA C 59.757 0.000 1 557 49 49 SER CB C 64.590 0.000 1 558 49 49 SER N N 117.783 0.000 1 559 50 50 ASN H H 8.494 0.000 1 560 50 50 ASN HA H 4.675 0.000 1 561 50 50 ASN HB2 H 2.758 0.000 2 562 50 50 ASN HB3 H 2.845 0.000 2 563 50 50 ASN HD21 H 7.599 0.000 2 564 50 50 ASN HD22 H 6.916 0.000 2 565 50 50 ASN C C 176.205 0.000 1 566 50 50 ASN CA C 54.095 0.000 1 567 50 50 ASN CB C 39.402 0.000 1 568 50 50 ASN N N 120.615 0.000 1 569 50 50 ASN ND2 N 113.306 0.000 1 570 51 51 HIS H H 8.465 0.000 1 571 51 51 HIS HA H 4.698 0.000 1 572 51 51 HIS HB2 H 3.168 0.000 2 573 51 51 HIS HB3 H 3.318 0.000 2 574 51 51 HIS HD2 H 7.080 0.000 1 575 51 51 HIS HE1 H 8.080 0.000 1 576 51 51 HIS C C 175.135 0.000 1 577 51 51 HIS CA C 56.253 0.000 1 578 51 51 HIS CB C 29.173 0.000 1 579 51 51 HIS CD2 C 119.840 0.000 1 580 51 51 HIS CE1 C 136.050 0.000 1 581 51 51 HIS N N 119.380 0.000 1 582 52 52 ASN H H 8.447 0.000 1 583 52 52 ASN HA H 4.720 0.000 1 584 52 52 ASN HB2 H 2.834 0.002 2 585 52 52 ASN HB3 H 2.761 0.006 2 586 52 52 ASN HD21 H 7.599 0.000 2 587 52 52 ASN HD22 H 6.928 0.001 2 588 52 52 ASN C C 176.191 0.000 1 589 52 52 ASN CA C 54.179 0.000 1 590 52 52 ASN CB C 39.556 0.000 1 591 52 52 ASN N N 120.181 0.000 1 592 52 52 ASN ND2 N 113.346 0.010 1 593 53 53 VAL H H 8.159 0.000 1 594 53 53 VAL HA H 4.119 0.000 1 595 53 53 VAL HB H 2.101 0.000 1 596 53 53 VAL HG1 H 0.916 0.000 2 597 53 53 VAL HG2 H 0.921 0.000 2 598 53 53 VAL C C 177.178 0.000 1 599 53 53 VAL CA C 63.158 0.000 1 600 53 53 VAL CB C 33.354 0.000 1 601 53 53 VAL CG1 C 22.421 0.000 1 602 53 53 VAL CG2 C 21.405 0.000 1 603 53 53 VAL N N 121.138 0.000 1 604 54 54 GLN H H 8.497 0.000 1 605 54 54 GLN HA H 4.336 0.000 1 606 54 54 GLN HB2 H 2.016 0.000 2 607 54 54 GLN HB3 H 2.122 0.000 2 608 54 54 GLN HG2 H 2.397 0.000 2 609 54 54 GLN HG3 H 2.383 0.000 2 610 54 54 GLN HE21 H 6.860 0.001 2 611 54 54 GLN HE22 H 7.522 0.003 2 612 54 54 GLN C C 177.428 0.000 1 613 54 54 GLN CA C 56.745 0.000 1 614 54 54 GLN CB C 30.213 0.000 1 615 54 54 GLN CG C 34.528 0.000 1 616 54 54 GLN N N 124.556 0.000 1 617 54 54 GLN NE2 N 113.049 0.000 1 618 55 55 GLY H H 8.432 0.000 1 619 55 55 GLY HA2 H 4.014 0.000 2 620 55 55 GLY HA3 H 4.015 0.000 2 621 55 55 GLY C C 175.219 0.000 1 622 55 55 GLY CA C 46.388 0.000 1 623 55 55 GLY N N 110.953 0.000 1 624 56 56 THR H H 8.092 0.000 1 625 56 56 THR HA H 4.405 0.000 1 626 56 56 THR HB H 4.208 0.000 1 627 56 56 THR HG2 H 1.178 0.002 1 628 56 56 THR C C 175.650 0.000 1 629 56 56 THR CA C 62.381 0.000 1 630 56 56 THR CB C 70.722 0.000 1 631 56 56 THR CG2 C 22.507 0.000 1 632 56 56 THR N N 114.179 0.000 1 633 57 57 THR H H 8.284 0.000 1 634 57 57 THR HA H 4.629 0.002 1 635 57 57 THR HB H 4.165 0.000 1 636 57 57 THR HG2 H 1.252 0.000 1 637 57 57 THR CA C 60.647 0.000 1 638 57 57 THR CB C 70.376 0.000 1 639 57 57 THR CG2 C 22.448 0.000 1 640 57 57 THR N N 119.861 0.000 1 641 58 58 PRO HA H 4.444 0.000 1 642 58 58 PRO HB2 H 2.317 0.000 1 643 58 58 PRO HB3 H 2.317 0.000 1 644 58 58 PRO HG2 H 2.053 0.000 2 645 58 58 PRO HG3 H 1.992 0.000 2 646 58 58 PRO HD2 H 3.880 0.003 2 647 58 58 PRO HD3 H 3.729 0.005 2 648 58 58 PRO C C 177.678 0.000 1 649 58 58 PRO CA C 63.931 0.000 1 650 58 58 PRO CB C 32.852 0.000 1 651 58 58 PRO CG C 28.060 0.000 1 652 58 58 PRO CD C 51.743 0.000 1 653 59 59 SER H H 8.396 0.000 1 654 59 59 SER HA H 4.773 0.000 1 655 59 59 SER HB2 H 3.884 0.000 1 656 59 59 SER HB3 H 3.884 0.000 1 657 59 59 SER C C 175.552 0.000 1 658 59 59 SER CA C 59.226 0.000 1 659 59 59 SER CB C 64.609 0.000 1 660 59 59 SER N N 116.983 0.000 1 661 60 60 ALA H H 8.336 0.000 1 662 60 60 ALA HA H 4.306 0.000 1 663 60 60 ALA HB H 1.393 0.000 1 664 60 60 ALA C C 178.609 0.000 1 665 60 60 ALA CA C 53.371 0.000 1 666 60 60 ALA CB C 19.778 0.000 1 667 60 60 ALA N N 126.678 0.000 1 668 61 61 ALA H H 8.204 0.000 1 669 61 61 ALA HA H 4.296 0.004 1 670 61 61 ALA HB H 1.372 0.000 1 671 61 61 ALA C C 179.179 0.000 1 672 61 61 ALA CA C 53.423 0.000 1 673 61 61 ALA CB C 19.661 0.000 1 674 61 61 ALA N N 123.612 0.000 1 675 62 62 VAL H H 8.001 0.000 1 676 62 62 VAL HA H 4.108 0.000 1 677 62 62 VAL HB H 2.095 0.000 1 678 62 62 VAL HG1 H 0.943 0.000 2 679 62 62 VAL HG2 H 0.954 0.000 2 680 62 62 VAL C C 177.581 0.000 1 681 62 62 VAL CA C 63.239 0.000 1 682 62 62 VAL CB C 33.467 0.000 1 683 62 62 VAL CG1 C 21.566 0.000 1 684 62 62 VAL CG2 C 21.406 0.000 1 685 62 62 VAL N N 119.900 0.000 1 686 63 63 SER H H 8.385 0.000 1 687 63 63 SER HA H 4.426 0.002 1 688 63 63 SER HB2 H 4.047 0.000 2 689 63 63 SER HB3 H 3.927 0.002 2 690 63 63 SER C C 176.233 0.000 1 691 63 63 SER CA C 59.308 0.000 1 692 63 63 SER CB C 64.488 0.000 1 693 63 63 SER N N 120.046 0.000 1 694 64 64 GLU H H 8.627 0.000 1 695 64 64 GLU HA H 4.171 0.000 1 696 64 64 GLU HB2 H 2.055 0.003 2 697 64 64 GLU HB3 H 2.054 0.000 2 698 64 64 GLU HG2 H 2.387 0.000 2 699 64 64 GLU HG3 H 2.335 0.000 2 700 64 64 GLU C C 178.401 0.000 1 701 64 64 GLU CA C 58.601 0.000 1 702 64 64 GLU CB C 30.151 0.000 1 703 64 64 GLU CG C 36.106 0.000 1 704 64 64 GLU N N 123.946 0.000 1 705 65 65 ALA H H 8.268 0.000 1 706 65 65 ALA HA H 4.145 0.000 1 707 65 65 ALA HB H 1.443 0.000 1 708 65 65 ALA C C 180.652 0.000 1 709 65 65 ALA CA C 55.025 0.000 1 710 65 65 ALA CB C 19.114 0.000 1 711 65 65 ALA N N 122.717 0.000 1 712 66 66 GLU H H 8.113 0.000 1 713 66 66 GLU HA H 4.158 0.000 1 714 66 66 GLU HB2 H 2.070 0.000 2 715 66 66 GLU HB3 H 2.082 0.002 2 716 66 66 GLU HG2 H 2.334 0.000 2 717 66 66 GLU HG3 H 2.335 0.000 2 718 66 66 GLU C C 178.818 0.000 1 719 66 66 GLU CA C 58.629 0.000 1 720 66 66 GLU CB C 30.113 0.010 1 721 66 66 GLU CG C 36.279 0.000 1 722 66 66 GLU N N 119.800 0.000 1 723 67 67 GLN H H 8.229 0.003 1 724 67 67 GLN HA H 4.140 0.000 1 725 67 67 GLN HB2 H 2.139 0.000 2 726 67 67 GLN HB3 H 2.141 0.000 2 727 67 67 GLN HG2 H 2.443 0.003 2 728 67 67 GLN HG3 H 2.356 0.000 2 729 67 67 GLN HE21 H 7.385 0.000 2 730 67 67 GLN HE22 H 6.849 0.000 2 731 67 67 GLN C C 178.970 0.000 1 732 67 67 GLN CA C 58.734 0.000 1 733 67 67 GLN CB C 29.616 0.000 1 734 67 67 GLN CG C 34.771 0.000 1 735 67 67 GLN N N 121.091 0.000 1 736 67 67 GLN NE2 N 112.595 0.000 1 737 68 68 ILE H H 8.059 0.000 1 738 68 68 ILE HA H 3.898 0.000 1 739 68 68 ILE HB H 1.927 0.000 1 740 68 68 ILE HG12 H 1.608 0.000 2 741 68 68 ILE HG13 H 1.217 0.000 2 742 68 68 ILE HG2 H 0.921 0.000 1 743 68 68 ILE HD1 H 0.840 0.001 1 744 68 68 ILE C C 178.595 0.000 1 745 68 68 ILE CA C 63.971 0.000 1 746 68 68 ILE CB C 38.872 0.000 1 747 68 68 ILE CG1 C 29.030 0.000 1 748 68 68 ILE CG2 C 18.129 0.000 1 749 68 68 ILE CD1 C 13.512 0.000 1 750 68 68 ILE N N 120.839 0.000 1 751 69 69 ARG H H 7.976 0.000 1 752 69 69 ARG HA H 4.102 0.000 1 753 69 69 ARG HB2 H 1.898 0.000 2 754 69 69 ARG HB3 H 1.896 0.000 2 755 69 69 ARG HG2 H 1.594 0.000 2 756 69 69 ARG HG3 H 1.741 0.000 2 757 69 69 ARG HD2 H 3.229 0.000 2 758 69 69 ARG HD3 H 3.236 0.000 2 759 69 69 ARG HE H 7.409 0.001 1 760 69 69 ARG C C 179.054 0.000 1 761 69 69 ARG CA C 59.076 0.000 1 762 69 69 ARG CB C 31.403 0.000 1 763 69 69 ARG CG C 28.382 0.000 1 764 69 69 ARG CD C 44.127 0.000 1 765 69 69 ARG N N 122.476 0.000 1 766 69 69 ARG NE N 35.527 0.000 1 767 70 70 GLN H H 8.201 0.001 1 768 70 70 GLN HA H 4.171 0.000 1 769 70 70 GLN HB2 H 2.137 0.000 1 770 70 70 GLN HB3 H 2.137 0.000 1 771 70 70 GLN HG2 H 2.463 0.000 2 772 70 70 GLN HG3 H 2.425 0.000 2 773 70 70 GLN HE21 H 7.170 0.000 2 774 70 70 GLN HE22 H 7.055 0.000 2 775 70 70 GLN C C 178.776 0.000 1 776 70 70 GLN CA C 58.095 0.000 1 777 70 70 GLN CB C 29.369 0.000 1 778 70 70 GLN CG C 34.446 0.000 1 779 70 70 GLN N N 120.099 0.000 1 780 71 71 LEU H H 8.078 0.001 1 781 71 71 LEU HA H 4.223 0.000 1 782 71 71 LEU HB2 H 1.753 0.005 2 783 71 71 LEU HB3 H 1.604 0.000 2 784 71 71 LEU HG H 1.440 0.000 1 785 71 71 LEU HD1 H 0.910 0.000 2 786 71 71 LEU HD2 H 0.869 0.000 2 787 71 71 LEU C C 179.387 0.000 1 788 71 71 LEU CA C 57.109 0.000 1 789 71 71 LEU CB C 42.742 0.000 1 790 71 71 LEU CG C 27.719 0.000 1 791 71 71 LEU CD1 C 24.030 0.000 1 792 71 71 LEU CD2 C 24.100 0.000 1 793 71 71 LEU N N 122.848 0.000 1 794 72 72 LYS H H 8.162 0.000 1 795 72 72 LYS HA H 4.146 0.000 1 796 72 72 LYS HB2 H 1.896 0.000 2 797 72 72 LYS HB3 H 1.894 0.000 2 798 72 72 LYS HG2 H 2.181 0.000 2 799 72 72 LYS HG3 H 2.187 0.000 2 800 72 72 LYS HD2 H 1.586 0.000 2 801 72 72 LYS HD3 H 1.597 0.000 2 802 72 72 LYS HE2 H 3.219 0.000 2 803 72 72 LYS HE3 H 3.213 0.000 2 804 72 72 LYS C C 178.345 0.000 1 805 72 72 LYS CA C 57.249 0.000 1 806 72 72 LYS CB C 31.105 0.000 1 807 72 72 LYS CG C 29.498 0.000 1 808 72 72 LYS CD C 28.780 0.000 1 809 72 72 LYS CE C 44.274 0.000 1 810 72 72 LYS N N 120.894 0.000 1 811 73 73 LYS H H 8.424 0.000 1 812 73 73 LYS HA H 4.631 0.000 1 813 73 73 LYS HB2 H 2.065 0.000 1 814 73 73 LYS HB3 H 2.065 0.000 1 815 73 73 LYS HG2 H 1.380 0.000 2 816 73 73 LYS HG3 H 1.370 0.000 2 817 73 73 LYS HD2 H 1.610 0.000 1 818 73 73 LYS HD3 H 1.610 0.000 1 819 73 73 LYS HE2 H 2.930 0.000 1 820 73 73 LYS HE3 H 2.930 0.000 1 821 73 73 LYS C C 175.399 0.000 1 822 73 73 LYS CA C 56.026 0.000 1 823 73 73 LYS CB C 29.677 0.000 1 824 73 73 LYS CG C 24.910 0.000 1 825 73 73 LYS CD C 28.780 0.000 1 826 73 73 LYS CE C 41.780 0.000 1 827 73 73 LYS N N 119.808 0.000 1 828 74 74 GLU H H 8.495 0.000 1 829 74 74 GLU HA H 4.204 0.000 1 830 74 74 GLU HB2 H 2.056 0.000 2 831 74 74 GLU HB3 H 1.890 0.000 2 832 74 74 GLU HG2 H 2.312 0.006 2 833 74 74 GLU HG3 H 2.310 0.000 2 834 74 74 GLU C C 177.261 0.000 1 835 74 74 GLU CA C 56.075 0.000 1 836 74 74 GLU CB C 29.813 0.000 1 837 74 74 GLU CG C 36.229 0.000 1 838 74 74 GLU N N 119.324 0.000 1 839 75 75 ASN H H 8.425 0.000 1 840 75 75 ASN HA H 4.611 0.000 1 841 75 75 ASN HB2 H 2.843 0.000 2 842 75 75 ASN HB3 H 2.841 0.000 2 843 75 75 ASN HD21 H 7.644 0.000 2 844 75 75 ASN HD22 H 6.913 0.005 2 845 75 75 ASN C C 177.053 0.000 1 846 75 75 ASN CA C 54.940 0.000 1 847 75 75 ASN CB C 39.531 0.000 1 848 75 75 ASN N N 119.638 0.000 1 849 75 75 ASN ND2 N 113.306 0.000 1 850 76 76 ALA H H 8.140 0.000 1 851 76 76 ALA HA H 4.198 0.000 1 852 76 76 ALA HB H 1.460 0.000 1 853 76 76 ALA C C 180.000 0.000 1 854 76 76 ALA CA C 54.611 0.000 1 855 76 76 ALA CB C 19.493 0.000 1 856 76 76 ALA N N 123.979 0.000 1 857 77 77 LEU H H 8.051 0.000 1 858 77 77 LEU HA H 4.201 0.004 1 859 77 77 LEU HB2 H 1.605 0.000 2 860 77 77 LEU HB3 H 1.754 0.000 2 861 77 77 LEU HG H 1.722 0.000 1 862 77 77 LEU HD1 H 0.928 0.000 2 863 77 77 LEU HD2 H 0.879 0.000 2 864 77 77 LEU C C 179.332 0.000 1 865 77 77 LEU CA C 58.094 0.000 1 866 77 77 LEU CB C 42.039 0.000 1 867 77 77 LEU CG C 27.717 0.000 1 868 77 77 LEU CD1 C 25.693 0.000 1 869 77 77 LEU CD2 C 24.293 0.000 1 870 77 77 LEU N N 120.665 0.000 1 871 78 78 GLN H H 8.112 0.000 1 872 78 78 GLN HA H 4.201 0.000 1 873 78 78 GLN HB2 H 2.080 0.000 2 874 78 78 GLN HB3 H 2.078 0.000 2 875 78 78 GLN HG2 H 2.404 0.000 2 876 78 78 GLN HG3 H 2.410 0.000 2 877 78 78 GLN HE21 H 7.170 0.000 2 878 78 78 GLN HE22 H 7.070 0.000 2 879 78 78 GLN C C 178.165 0.000 1 880 78 78 GLN CA C 57.636 0.000 1 881 78 78 GLN CB C 29.624 0.000 1 882 78 78 GLN CG C 34.251 0.000 1 883 78 78 GLN N N 120.302 0.000 1 884 79 79 ARG H H 8.151 0.000 1 885 79 79 ARG HA H 4.223 0.000 1 886 79 79 ARG HB2 H 1.820 0.000 2 887 79 79 ARG HB3 H 1.823 0.000 2 888 79 79 ARG HG2 H 1.687 0.000 2 889 79 79 ARG HG3 H 1.686 0.000 2 890 79 79 ARG HD2 H 3.203 0.000 2 891 79 79 ARG HD3 H 3.202 0.000 2 892 79 79 ARG C C 177.817 0.000 1 893 79 79 ARG CA C 57.727 0.000 1 894 79 79 ARG CB C 31.299 0.000 1 895 79 79 ARG CG C 27.867 0.000 1 896 79 79 ARG CD C 44.026 0.000 1 897 79 79 ARG N N 121.266 0.000 1 898 80 80 ALA H H 8.075 0.000 1 899 80 80 ALA HA H 4.267 0.000 1 900 80 80 ALA HB H 1.442 0.000 1 901 80 80 ALA C C 179.207 0.000 1 902 80 80 ALA CA C 53.833 0.000 1 903 80 80 ALA CB C 19.651 0.000 1 904 80 80 ALA N N 124.124 0.000 1 905 81 81 ARG H H 8.129 0.000 1 906 81 81 ARG HA H 4.330 0.000 1 907 81 81 ARG HB2 H 1.830 0.000 2 908 81 81 ARG HB3 H 1.909 0.000 2 909 81 81 ARG HG2 H 1.741 0.000 2 910 81 81 ARG HG3 H 1.649 0.000 2 911 81 81 ARG HD2 H 3.211 0.000 2 912 81 81 ARG HD3 H 3.204 0.000 2 913 81 81 ARG C C 177.775 0.000 1 914 81 81 ARG CA C 57.288 0.000 1 915 81 81 ARG CB C 31.395 0.000 1 916 81 81 ARG CG C 28.049 0.000 1 917 81 81 ARG CD C 44.086 0.000 1 918 81 81 ARG N N 119.956 0.000 1 919 82 82 THR H H 7.984 0.000 1 920 82 82 THR HA H 4.282 0.000 1 921 82 82 THR HB H 4.184 0.000 1 922 82 82 THR HG2 H 1.183 0.002 1 923 82 82 THR C C 175.358 0.000 1 924 82 82 THR CA C 62.714 0.000 1 925 82 82 THR CB C 70.517 0.000 1 926 82 82 THR CG2 C 22.463 0.000 1 927 82 82 THR N N 115.167 0.000 1 928 83 83 ARG H H 8.227 0.000 1 929 83 83 ARG HA H 4.289 0.000 1 930 83 83 ARG HB2 H 1.772 0.000 2 931 83 83 ARG HB3 H 1.724 0.000 2 932 83 83 ARG HG2 H 1.622 0.000 2 933 83 83 ARG HG3 H 1.562 0.000 2 934 83 83 ARG HD2 H 3.169 0.000 1 935 83 83 ARG HD3 H 3.169 0.000 1 936 83 83 ARG C C 176.747 0.000 1 937 83 83 ARG CA C 56.678 0.000 1 938 83 83 ARG CB C 31.595 0.000 1 939 83 83 ARG CG C 27.846 0.000 1 940 83 83 ARG CD C 43.950 0.000 1 941 83 83 ARG N N 123.924 0.000 1 942 84 84 HIS H H 8.510 0.000 1 943 84 84 HIS HA H 4.985 0.003 1 944 84 84 HIS HB2 H 3.121 0.000 2 945 84 84 HIS HB3 H 3.240 0.000 2 946 84 84 HIS HD2 H 6.878 0.000 1 947 84 84 HIS HE1 H 8.080 0.000 1 948 84 84 HIS CA C 53.852 0.000 1 949 84 84 HIS CB C 29.308 0.000 1 950 84 84 HIS CD2 C 119.840 0.000 1 951 84 84 HIS CE1 C 136.050 0.000 1 952 84 84 HIS N N 120.972 0.000 1 953 85 85 PRO HA H 4.419 0.000 1 954 85 85 PRO HB2 H 2.315 0.000 2 955 85 85 PRO HB3 H 1.938 0.004 2 956 85 85 PRO HG2 H 2.008 0.000 2 957 85 85 PRO HG3 H 1.978 0.000 2 958 85 85 PRO HD2 H 3.721 0.001 2 959 85 85 PRO HD3 H 3.576 0.005 2 960 85 85 PRO C C 177.706 0.000 1 961 85 85 PRO CA C 63.931 0.000 1 962 85 85 PRO CB C 32.817 0.000 1 963 85 85 PRO CG C 28.069 0.000 1 964 85 85 PRO CD C 51.370 0.000 1 965 86 86 ALA H H 8.544 0.000 1 966 86 86 ALA HA H 4.302 0.003 1 967 86 86 ALA HB H 1.405 0.000 1 968 86 86 ALA C C 178.970 0.000 1 969 86 86 ALA CA C 53.466 0.000 1 970 86 86 ALA CB C 19.762 0.000 1 971 86 86 ALA N N 125.151 0.000 1 972 87 87 GLU H H 8.432 0.000 1 973 87 87 GLU HA H 4.305 0.000 1 974 87 87 GLU HB2 H 1.979 0.000 2 975 87 87 GLU HB3 H 2.084 0.000 2 976 87 87 GLU HG2 H 2.323 0.003 2 977 87 87 GLU HG3 H 2.320 0.000 2 978 87 87 GLU C C 178.081 0.000 1 979 87 87 GLU CA C 57.346 0.000 1 980 87 87 GLU CB C 30.751 0.000 1 981 87 87 GLU CG C 36.501 0.000 1 982 87 87 GLU N N 120.836 0.000 1 983 88 88 SER H H 8.388 0.000 1 984 88 88 SER HA H 4.441 0.005 1 985 88 88 SER HB2 H 3.923 0.001 2 986 88 88 SER HB3 H 3.864 0.005 2 987 88 88 SER C C 175.858 0.000 1 988 88 88 SER CA C 59.211 0.000 1 989 88 88 SER CB C 64.532 0.014 1 990 88 88 SER N N 116.968 0.000 1 991 89 89 CYS H H 8.429 0.000 1 992 89 89 CYS HA H 4.495 0.000 1 993 89 89 CYS HB2 H 2.952 0.000 2 994 89 89 CYS HB3 H 2.954 0.000 2 995 89 89 CYS C C 175.775 0.000 1 996 89 89 CYS CA C 59.514 0.000 1 997 89 89 CYS CB C 28.372 0.000 1 998 89 89 CYS N N 121.815 0.000 1 999 90 90 LEU H H 8.189 0.000 1 1000 90 90 LEU HA H 4.248 0.000 1 1001 90 90 LEU HB2 H 1.517 0.000 2 1002 90 90 LEU HB3 H 1.609 0.000 2 1003 90 90 LEU HG H 1.678 0.000 1 1004 90 90 LEU HD1 H 0.823 0.000 2 1005 90 90 LEU HD2 H 0.888 0.000 2 1006 90 90 LEU C C 180.000 0.000 1 1007 90 90 LEU CA C 56.145 0.000 1 1008 90 90 LEU CB C 42.888 0.000 1 1009 90 90 LEU CG C 27.520 0.000 1 1010 90 90 LEU CD1 C 24.383 0.000 1 1011 90 90 LEU CD2 C 25.683 0.000 1 1012 90 90 LEU N N 124.392 0.000 1 1013 91 91 GLU H H 8.103 0.000 1 1014 91 91 GLU HA H 4.154 0.000 1 1015 91 91 GLU HB2 H 1.877 0.000 1 1016 91 91 GLU HB3 H 1.877 0.000 1 1017 91 91 GLU HG2 H 1.431 0.000 2 1018 91 91 GLU HG3 H 1.426 0.000 2 1019 91 91 GLU C C 178.943 0.000 1 1020 91 91 GLU CA C 58.427 0.000 1 1021 91 91 GLU CB C 34.074 0.000 1 1022 91 91 GLU CG C 36.010 0.000 1 1023 91 91 GLU N N 121.267 0.000 1 1024 92 92 HIS H H 8.054 0.000 1 1025 92 92 HIS HA H 4.206 0.000 1 1026 92 92 HIS HB2 H 1.865 0.000 2 1027 92 92 HIS HB3 H 1.863 0.000 2 1028 92 92 HIS HD2 H 7.080 0.000 1 1029 92 92 HIS HE1 H 8.080 0.000 1 1030 92 92 HIS C C 178.595 0.000 1 1031 92 92 HIS CA C 58.353 0.000 1 1032 92 92 HIS CB C 33.340 0.000 1 1033 92 92 HIS CD2 C 119.840 0.000 1 1034 92 92 HIS CE1 C 136.050 0.000 1 1035 92 92 HIS N N 122.323 0.000 1 1036 93 93 HIS H H 8.363 0.000 1 1037 93 93 HIS HA H 4.780 0.000 1 1038 93 93 HIS HB2 H 2.365 0.000 2 1039 93 93 HIS HB3 H 2.053 0.000 2 1040 93 93 HIS HD2 H 7.080 0.000 1 1041 93 93 HIS HE1 H 8.080 0.000 1 1042 93 93 HIS C C 175.260 0.000 1 1043 93 93 HIS CA C 58.204 0.000 1 1044 93 93 HIS CB C 30.372 0.000 1 1045 93 93 HIS CD2 C 119.840 0.000 1 1046 93 93 HIS CE1 C 136.050 0.000 1 1047 93 93 HIS N N 121.302 0.000 1 1048 94 94 HIS H H 8.602 0.000 1 1049 94 94 HIS HA H 4.652 0.000 1 1050 94 94 HIS HB2 H 3.210 0.000 2 1051 94 94 HIS HB3 H 3.092 0.000 2 1052 94 94 HIS HD2 H 7.080 0.000 1 1053 94 94 HIS HE1 H 8.080 0.000 1 1054 94 94 HIS C C 175.247 0.000 1 1055 94 94 HIS CA C 56.099 0.000 1 1056 94 94 HIS CB C 29.808 0.000 1 1057 94 94 HIS CD2 C 119.840 0.000 1 1058 94 94 HIS CE1 C 136.050 0.000 1 1059 94 94 HIS N N 120.181 0.000 1 1060 95 95 HIS H H 8.657 0.000 1 1061 95 95 HIS HA H 4.770 0.000 1 1062 95 95 HIS HB2 H 3.119 0.000 1 1063 95 95 HIS HB3 H 3.119 0.000 1 1064 95 95 HIS HD2 H 7.080 0.000 1 1065 95 95 HIS HE1 H 8.080 0.000 1 1066 95 95 HIS C C 175.052 0.000 1 1067 95 95 HIS CA C 56.064 0.000 1 1068 95 95 HIS CB C 30.106 0.000 1 1069 95 95 HIS CD2 C 119.840 0.000 1 1070 95 95 HIS CE1 C 136.050 0.000 1 1071 95 95 HIS N N 120.961 0.000 1 1072 96 96 HIS H H 8.570 0.000 1 1073 96 96 HIS HA H 4.662 0.000 1 1074 96 96 HIS HB2 H 3.187 0.000 2 1075 96 96 HIS HB3 H 3.173 0.000 2 1076 96 96 HIS HD2 H 7.080 0.000 1 1077 96 96 HIS HE1 H 8.080 0.000 1 1078 96 96 HIS C C 174.594 0.000 1 1079 96 96 HIS CA C 56.250 0.000 1 1080 96 96 HIS CB C 30.229 0.000 1 1081 96 96 HIS CD2 C 119.840 0.000 1 1082 96 96 HIS CE1 C 136.050 0.000 1 1083 96 96 HIS N N 121.179 0.000 1 1084 97 97 HIS H H 8.391 0.000 1 1085 97 97 HIS HA H 4.767 0.000 1 1086 97 97 HIS HB2 H 3.120 0.000 2 1087 97 97 HIS HB3 H 3.110 0.000 2 1088 97 97 HIS HD2 H 7.080 0.000 1 1089 97 97 HIS HE1 H 8.080 0.000 1 1090 97 97 HIS CA C 57.866 0.000 1 1091 97 97 HIS CB C 30.396 0.000 1 1092 97 97 HIS CD2 C 119.840 0.000 1 1093 97 97 HIS CE1 C 136.050 0.000 1 1094 97 97 HIS N N 126.265 0.000 1 stop_ save_