data_17002 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the protein YP_510488.1 ; _BMRB_accession_number 17002 _BMRB_flat_file_name bmr17002.str _Entry_type original _Submission_date 2010-06-15 _Accession_date 2010-06-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution NMR structure of the protein YP_510488.1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 MOHANTY BISWARANJAN . . 2 SERRANO PEDRO . . 3 GERALT MICHAEL . . 4 HORST RETO . . 5 WILSON IAN A. . 6 WUTHRICH KURT . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 493 "13C chemical shifts" 352 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-02 original author . stop_ _Original_release_date 2010-09-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the protein YP_510488.1' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID NA loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 MOHANTY BISWARANJAN . . 2 SERRANO PEDRO . . 3 GERALT MICHAEL . . 4 HORST RETO . . 5 WILSON IAN A. . 6 WUTHRICH KURT . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YP_510488.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YP_510488.1 $PC07345C 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_PC07345C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9367.771 _Mol_thiol_state 'not present' loop_ _Biological_function 'unknown function' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; GMQFKAEARRNKLMGLWVAE VLGKSGDEANAYAAEVVKAD FEEAGHEDVMRKVLGDLDGK RPEAEVRAKYEGLMAVAKAQ LMDEL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 MET 3 GLN 4 PHE 5 LYS 6 ALA 7 GLU 8 ALA 9 ARG 10 ARG 11 ASN 12 LYS 13 LEU 14 MET 15 GLY 16 LEU 17 TRP 18 VAL 19 ALA 20 GLU 21 VAL 22 LEU 23 GLY 24 LYS 25 SER 26 GLY 27 ASP 28 GLU 29 ALA 30 ASN 31 ALA 32 TYR 33 ALA 34 ALA 35 GLU 36 VAL 37 VAL 38 LYS 39 ALA 40 ASP 41 PHE 42 GLU 43 GLU 44 ALA 45 GLY 46 HIS 47 GLU 48 ASP 49 VAL 50 MET 51 ARG 52 LYS 53 VAL 54 LEU 55 GLY 56 ASP 57 LEU 58 ASP 59 GLY 60 LYS 61 ARG 62 PRO 63 GLU 64 ALA 65 GLU 66 VAL 67 ARG 68 ALA 69 LYS 70 TYR 71 GLU 72 GLY 73 LEU 74 MET 75 ALA 76 VAL 77 ALA 78 LYS 79 ALA 80 GLN 81 LEU 82 MET 83 ASP 84 GLU 85 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 2KZC "Solution Nmr Structure Of The Protein Yp_510488.1" 100.00 85 100.00 100.00 4.75e-51 GB ABD55463 "protein of unknown function DUF1476 [Jannaschia sp. CCS1]" 98.82 104 100.00 100.00 2.57e-50 REF WP_011455667 "aldolase [Jannaschia sp. CCS1]" 98.82 104 100.00 100.00 2.57e-50 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 $PC07345C 'Jannaschia sp. CCS1' 290400 Bacteria . Jannaschia . CCS1 YP_510488 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 $PC07345C 'recombinant technology' . Escherichia coli BL21(DE3) pSpeedT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'PC07345C, NaCl, Na2PO4, NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PC07345C 1.2 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 4.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version CYANA3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'TORSION ANGLE DYNAMICS' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version UNIO2.0.0 loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_4D_APSY_-_HACANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY - HACANH' _Sample_label $sample_1 save_ save_5D_APSY_-_HACACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY - HACACONH' _Sample_label $sample_1 save_ save_5D_APSY_-_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY - CBCACONH' _Sample_label $sample_1 save_ save_15N_Resolved_[1H,1H]-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N Resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_13Cali_Resolved_[1H,1H]-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13Cali Resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_13Caro_Resolved_[1H,1H]-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13Caro Resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 0.113 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $UNIO $TOPSPIN $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '4D APSY - HACANH' '5D APSY - HACACONH' '5D APSY - CBCACONH' '15N Resolved [1H,1H]-NOESY' '13Cali Resolved [1H,1H]-NOESY' '13Caro Resolved [1H,1H]-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 YP_510488.1 _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 MET HA H 4.368 0.02 1 2 2 2 MET HB2 H 1.937 0.02 2 3 2 2 MET HB3 H 1.937 0.02 2 4 2 2 MET HE H 2.008 0.02 1 5 2 2 MET HG2 H 2.486 0.02 2 6 2 2 MET HG3 H 2.486 0.02 2 7 2 2 MET C C 176.562 0.13 1 8 2 2 MET CA C 56.205 0.13 1 9 2 2 MET CB C 32.733 0.13 1 10 2 2 MET CE C 17.362 0.13 1 11 2 2 MET CG C 32.309 0.13 1 12 3 3 GLN H H 8.637 0.02 1 13 3 3 GLN HA H 4.115 0.02 1 14 3 3 GLN HB2 H 1.935 0.02 2 15 3 3 GLN HB3 H 1.935 0.02 2 16 3 3 GLN HE21 H 6.749 0.02 2 17 3 3 GLN HE22 H 7.594 0.02 2 18 3 3 GLN HG2 H 2.258 0.02 2 19 3 3 GLN HG3 H 2.214 0.02 2 20 3 3 GLN C C 176.589 0.13 1 21 3 3 GLN CA C 57.311 0.13 1 22 3 3 GLN CB C 28.406 0.13 1 23 3 3 GLN CG C 33.580 0.13 1 24 3 3 GLN N N 121.383 0.12 1 25 3 3 GLN NE2 N 112.299 0.12 1 26 4 4 PHE H H 8.118 0.02 1 27 4 4 PHE HA H 4.444 0.02 1 28 4 4 PHE HB2 H 3.170 0.02 2 29 4 4 PHE HB3 H 3.071 0.02 2 30 4 4 PHE HD1 H 7.217 0.02 3 31 4 4 PHE HD2 H 7.217 0.02 3 32 4 4 PHE HE1 H 7.312 0.02 3 33 4 4 PHE HE2 H 7.312 0.02 3 34 4 4 PHE C C 177.581 0.13 1 35 4 4 PHE CA C 59.409 0.13 1 36 4 4 PHE CB C 38.853 0.13 1 37 4 4 PHE CD1 C 131.882 0.13 3 38 4 4 PHE CE1 C 131.818 0.13 3 39 4 4 PHE N N 119.988 0.12 1 40 5 5 LYS H H 8.133 0.02 1 41 5 5 LYS HA H 4.021 0.02 1 42 5 5 LYS HB2 H 1.759 0.02 2 43 5 5 LYS HB3 H 1.759 0.02 2 44 5 5 LYS HD2 H 1.515 0.02 2 45 5 5 LYS HD3 H 1.642 0.02 2 46 5 5 LYS HE2 H 2.930 0.02 2 47 5 5 LYS HE3 H 2.930 0.02 2 48 5 5 LYS HG2 H 1.480 0.02 2 49 5 5 LYS HG3 H 1.348 0.02 2 50 5 5 LYS C C 179.091 0.13 1 51 5 5 LYS CA C 59.002 0.13 1 52 5 5 LYS CB C 32.738 0.13 1 53 5 5 LYS CD C 29.692 0.13 1 54 5 5 LYS CE C 42.367 0.13 1 55 5 5 LYS CG C 25.752 0.13 1 56 5 5 LYS N N 120.881 0.12 1 57 6 6 ALA H H 8.419 0.02 1 58 6 6 ALA HA H 3.812 0.02 1 59 6 6 ALA HB H 1.299 0.02 1 60 6 6 ALA C C 178.665 0.13 1 61 6 6 ALA CA C 55.370 0.13 1 62 6 6 ALA CB C 18.080 0.13 1 63 6 6 ALA N N 123.313 0.12 1 64 7 7 GLU H H 8.247 0.02 1 65 7 7 GLU HA H 3.753 0.02 1 66 7 7 GLU HB2 H 2.005 0.02 2 67 7 7 GLU HB3 H 2.005 0.02 2 68 7 7 GLU HG2 H 2.320 0.02 2 69 7 7 GLU HG3 H 2.320 0.02 2 70 7 7 GLU C C 178.916 0.13 1 71 7 7 GLU CA C 59.749 0.13 1 72 7 7 GLU CB C 29.177 0.13 1 73 7 7 GLU CG C 36.243 0.13 1 74 7 7 GLU N N 117.928 0.12 1 75 8 8 ALA H H 7.774 0.02 1 76 8 8 ALA HA H 4.289 0.02 1 77 8 8 ALA HB H 1.394 0.02 1 78 8 8 ALA C C 180.856 0.13 1 79 8 8 ALA CA C 55.160 0.13 1 80 8 8 ALA CB C 18.062 0.13 1 81 8 8 ALA N N 121.431 0.12 1 82 9 9 ARG H H 7.909 0.02 1 83 9 9 ARG HA H 4.197 0.02 1 84 9 9 ARG HB2 H 1.955 0.02 2 85 9 9 ARG HB3 H 1.861 0.02 2 86 9 9 ARG HD2 H 3.490 0.02 2 87 9 9 ARG HD3 H 3.166 0.02 2 88 9 9 ARG HE H 7.674 0.02 1 89 9 9 ARG HG2 H 1.252 0.02 2 90 9 9 ARG HG3 H 1.252 0.02 2 91 9 9 ARG C C 177.445 0.13 1 92 9 9 ARG CA C 56.831 0.13 1 93 9 9 ARG CB C 27.944 0.13 1 94 9 9 ARG CD C 39.778 0.13 1 95 9 9 ARG CG C 26.770 0.13 1 96 9 9 ARG N N 118.806 0.12 1 97 9 9 ARG NE N 79.535 0.12 1 98 10 10 ARG H H 8.702 0.02 1 99 10 10 ARG HA H 3.526 0.02 1 100 10 10 ARG HB2 H 1.745 0.02 2 101 10 10 ARG HB3 H 1.667 0.02 2 102 10 10 ARG HD2 H 2.176 0.02 2 103 10 10 ARG HD3 H 2.176 0.02 2 104 10 10 ARG HE H 6.898 0.02 1 105 10 10 ARG HG2 H 1.173 0.02 2 106 10 10 ARG HG3 H 1.084 0.02 2 107 10 10 ARG C C 178.034 0.13 1 108 10 10 ARG CA C 60.644 0.13 1 109 10 10 ARG CB C 27.846 0.13 1 110 10 10 ARG CD C 42.700 0.13 1 111 10 10 ARG CG C 26.283 0.13 1 112 10 10 ARG N N 121.107 0.12 1 113 10 10 ARG NE N 82.262 0.12 1 114 11 11 ASN H H 8.027 0.02 1 115 11 11 ASN HA H 4.482 0.02 1 116 11 11 ASN HB2 H 2.957 0.02 2 117 11 11 ASN HB3 H 2.330 0.02 2 118 11 11 ASN HD21 H 8.160 0.02 2 119 11 11 ASN HD22 H 7.617 0.02 2 120 11 11 ASN C C 176.748 0.13 1 121 11 11 ASN CA C 56.172 0.13 1 122 11 11 ASN CB C 37.792 0.13 1 123 11 11 ASN N N 117.753 0.12 1 124 11 11 ASN ND2 N 115.681 0.12 1 125 12 12 LYS H H 8.024 0.02 1 126 12 12 LYS HA H 3.804 0.02 1 127 12 12 LYS HB2 H 1.990 0.02 2 128 12 12 LYS HB3 H 1.852 0.02 2 129 12 12 LYS HD2 H 1.565 0.02 2 130 12 12 LYS HD3 H 1.565 0.02 2 131 12 12 LYS HE2 H 2.846 0.02 2 132 12 12 LYS HE3 H 2.846 0.02 2 133 12 12 LYS HG2 H 1.318 0.02 2 134 12 12 LYS HG3 H 1.216 0.02 2 135 12 12 LYS C C 178.235 0.13 1 136 12 12 LYS CA C 60.203 0.13 1 137 12 12 LYS CB C 32.377 0.13 1 138 12 12 LYS CD C 29.540 0.13 1 139 12 12 LYS CE C 42.045 0.13 1 140 12 12 LYS CG C 25.274 0.13 1 141 12 12 LYS N N 123.744 0.12 1 142 13 13 LEU H H 8.519 0.02 1 143 13 13 LEU HA H 4.003 0.02 1 144 13 13 LEU HB2 H 1.482 0.02 2 145 13 13 LEU HB3 H 1.968 0.02 2 146 13 13 LEU HD1 H 0.863 0.02 2 147 13 13 LEU HD2 H 0.738 0.02 2 148 13 13 LEU HG H 1.886 0.02 1 149 13 13 LEU C C 180.656 0.13 1 150 13 13 LEU CA C 57.823 0.13 1 151 13 13 LEU CB C 41.763 0.13 1 152 13 13 LEU CD1 C 21.537 0.13 2 153 13 13 LEU CD2 C 25.490 0.13 2 154 13 13 LEU CG C 26.732 0.13 1 155 13 13 LEU N N 117.266 0.12 1 156 14 14 MET H H 8.886 0.02 1 157 14 14 MET HA H 4.370 0.02 1 158 14 14 MET HB2 H 2.042 0.02 2 159 14 14 MET HB3 H 2.637 0.02 2 160 14 14 MET HE H 2.176 0.02 1 161 14 14 MET HG2 H 2.644 0.02 2 162 14 14 MET HG3 H 2.732 0.02 2 163 14 14 MET C C 178.017 0.13 1 164 14 14 MET CA C 57.592 0.13 1 165 14 14 MET CB C 31.985 0.13 1 166 14 14 MET CE C 20.800 0.13 1 167 14 14 MET CG C 33.601 0.13 1 168 14 14 MET N N 121.392 0.12 1 169 15 15 GLY H H 8.941 0.02 1 170 15 15 GLY HA2 H 3.907 0.02 2 171 15 15 GLY HA3 H 3.742 0.02 2 172 15 15 GLY C C 174.863 0.13 1 173 15 15 GLY CA C 48.285 0.13 1 174 15 15 GLY N N 107.398 0.12 1 175 16 16 LEU H H 8.573 0.02 1 176 16 16 LEU HA H 4.153 0.02 1 177 16 16 LEU HB2 H 1.485 0.02 2 178 16 16 LEU HB3 H 1.971 0.02 2 179 16 16 LEU HD1 H 0.863 0.02 2 180 16 16 LEU HD2 H 0.785 0.02 2 181 16 16 LEU HG H 1.785 0.02 1 182 16 16 LEU C C 179.472 0.13 1 183 16 16 LEU CA C 58.017 0.13 1 184 16 16 LEU CB C 41.716 0.13 1 185 16 16 LEU CD1 C 26.664 0.13 2 186 16 16 LEU CD2 C 22.153 0.13 2 187 16 16 LEU CG C 26.753 0.13 1 188 16 16 LEU N N 121.455 0.12 1 189 17 17 TRP H H 8.126 0.02 1 190 17 17 TRP HA H 4.369 0.02 1 191 17 17 TRP HB2 H 3.682 0.02 2 192 17 17 TRP HB3 H 3.302 0.02 2 193 17 17 TRP HD1 H 7.370 0.02 1 194 17 17 TRP HE1 H 10.150 0.02 1 195 17 17 TRP HE3 H 7.727 0.02 1 196 17 17 TRP HH2 H 6.647 0.02 1 197 17 17 TRP HZ2 H 7.376 0.02 1 198 17 17 TRP HZ3 H 6.703 0.02 1 199 17 17 TRP C C 177.567 0.13 1 200 17 17 TRP CA C 62.439 0.13 1 201 17 17 TRP CB C 27.401 0.13 1 202 17 17 TRP CD1 C 127.595 0.13 1 203 17 17 TRP CE3 C 121.744 0.13 1 204 17 17 TRP CH2 C 122.185 0.13 1 205 17 17 TRP CZ2 C 114.634 0.13 1 206 17 17 TRP CZ3 C 119.711 0.13 1 207 17 17 TRP N N 123.634 0.12 1 208 17 17 TRP NE1 N 130.361 0.12 1 209 18 18 VAL H H 8.952 0.02 1 210 18 18 VAL HA H 2.832 0.02 1 211 18 18 VAL HB H 2.346 0.02 1 212 18 18 VAL HG1 H 0.822 0.02 2 213 18 18 VAL HG2 H 1.380 0.02 2 214 18 18 VAL C C 177.431 0.13 1 215 18 18 VAL CA C 66.728 0.13 1 216 18 18 VAL CB C 32.026 0.13 1 217 18 18 VAL CG1 C 21.399 0.13 2 218 18 18 VAL CG2 C 24.605 0.13 2 219 18 18 VAL N N 118.972 0.12 1 220 19 19 ALA H H 8.547 0.02 1 221 19 19 ALA HA H 3.268 0.02 1 222 19 19 ALA HB H 1.511 0.02 1 223 19 19 ALA C C 178.307 0.13 1 224 19 19 ALA CA C 55.522 0.13 1 225 19 19 ALA CB C 18.519 0.13 1 226 19 19 ALA N N 118.935 0.12 1 227 20 20 GLU H H 7.481 0.02 1 228 20 20 GLU HA H 3.968 0.02 1 229 20 20 GLU HB2 H 2.082 0.02 2 230 20 20 GLU HB3 H 2.157 0.02 2 231 20 20 GLU HG2 H 2.044 0.02 2 232 20 20 GLU HG3 H 2.258 0.02 2 233 20 20 GLU C C 180.841 0.13 1 234 20 20 GLU CA C 59.483 0.13 1 235 20 20 GLU CB C 29.171 0.13 1 236 20 20 GLU CG C 36.243 0.13 1 237 20 20 GLU N N 118.121 0.12 1 238 21 21 VAL H H 7.777 0.02 1 239 21 21 VAL HA H 3.238 0.02 1 240 21 21 VAL HB H 1.707 0.02 1 241 21 21 VAL HG1 H -0.099 0.02 2 242 21 21 VAL HG2 H 0.439 0.02 2 243 21 21 VAL C C 178.225 0.13 1 244 21 21 VAL CA C 66.207 0.13 1 245 21 21 VAL CB C 30.843 0.13 1 246 21 21 VAL CG1 C 20.993 0.13 2 247 21 21 VAL CG2 C 22.306 0.13 2 248 21 21 VAL N N 123.559 0.12 1 249 22 22 LEU H H 7.856 0.02 1 250 22 22 LEU HA H 3.912 0.02 1 251 22 22 LEU HB2 H 1.342 0.02 2 252 22 22 LEU HB3 H 1.446 0.02 2 253 22 22 LEU HD1 H 0.606 0.02 2 254 22 22 LEU HD2 H 0.139 0.02 2 255 22 22 LEU HG H 1.477 0.02 1 256 22 22 LEU C C 176.877 0.13 1 257 22 22 LEU CA C 54.983 0.13 1 258 22 22 LEU CB C 42.199 0.13 1 259 22 22 LEU CD1 C 22.408 0.13 2 260 22 22 LEU CD2 C 25.448 0.13 2 261 22 22 LEU CG C 25.681 0.13 1 262 22 22 LEU N N 116.496 0.12 1 263 23 23 GLY H H 7.749 0.02 1 264 23 23 GLY HA2 H 3.966 0.02 2 265 23 23 GLY HA3 H 3.679 0.02 2 266 23 23 GLY C C 174.900 0.13 1 267 23 23 GLY CA C 45.923 0.13 1 268 23 23 GLY N N 108.618 0.12 1 269 24 24 LYS H H 8.183 0.02 1 270 24 24 LYS HA H 4.403 0.02 1 271 24 24 LYS HB2 H 1.396 0.02 2 272 24 24 LYS HB3 H 1.250 0.02 2 273 24 24 LYS HD2 H 1.025 0.02 2 274 24 24 LYS HD3 H 1.368 0.02 2 275 24 24 LYS HE2 H 2.700 0.02 2 276 24 24 LYS HE3 H 2.700 0.02 2 277 24 24 LYS HG2 H 1.331 0.02 2 278 24 24 LYS HG3 H 1.026 0.02 2 279 24 24 LYS C C 175.468 0.13 1 280 24 24 LYS CA C 55.282 0.13 1 281 24 24 LYS CB C 34.724 0.13 1 282 24 24 LYS CD C 29.725 0.13 1 283 24 24 LYS CE C 42.286 0.13 1 284 24 24 LYS CG C 25.645 0.13 1 285 24 24 LYS N N 119.904 0.12 1 286 25 25 SER H H 8.678 0.02 1 287 25 25 SER HA H 4.558 0.02 1 288 25 25 SER HB2 H 3.796 0.02 2 289 25 25 SER HB3 H 3.727 0.02 2 290 25 25 SER C C 174.684 0.13 1 291 25 25 SER CA C 57.067 0.13 1 292 25 25 SER CB C 65.800 0.13 1 293 25 25 SER N N 115.768 0.12 1 294 26 26 GLY H H 8.760 0.02 1 295 26 26 GLY HA2 H 3.915 0.02 2 296 26 26 GLY HA3 H 3.752 0.02 2 297 26 26 GLY C C 176.120 0.13 1 298 26 26 GLY CA C 47.042 0.13 1 299 26 26 GLY N N 109.110 0.12 1 300 27 27 ASP H H 9.014 0.02 1 301 27 27 ASP HA H 4.385 0.02 1 302 27 27 ASP HB2 H 2.678 0.02 2 303 27 27 ASP HB3 H 2.593 0.02 2 304 27 27 ASP C C 178.849 0.13 1 305 27 27 ASP CA C 57.508 0.13 1 306 27 27 ASP CB C 40.308 0.13 1 307 27 27 ASP N N 126.193 0.12 1 308 28 28 GLU H H 8.325 0.02 1 309 28 28 GLU HA H 4.092 0.02 1 310 28 28 GLU HB2 H 2.247 0.02 2 311 28 28 GLU HB3 H 2.002 0.02 2 312 28 28 GLU HG2 H 2.212 0.02 2 313 28 28 GLU HG3 H 2.395 0.02 2 314 28 28 GLU C C 179.783 0.13 1 315 28 28 GLU CA C 59.425 0.13 1 316 28 28 GLU CB C 29.733 0.13 1 317 28 28 GLU CG C 37.017 0.13 1 318 28 28 GLU N N 120.199 0.12 1 319 29 29 ALA H H 7.283 0.02 1 320 29 29 ALA HA H 3.781 0.02 1 321 29 29 ALA HB H 1.187 0.02 1 322 29 29 ALA C C 178.316 0.13 1 323 29 29 ALA CA C 54.855 0.13 1 324 29 29 ALA CB C 17.619 0.13 1 325 29 29 ALA N N 122.986 0.12 1 326 30 30 ASN H H 7.670 0.02 1 327 30 30 ASN HA H 4.296 0.02 1 328 30 30 ASN HB2 H 2.758 0.02 2 329 30 30 ASN HB3 H 2.758 0.02 2 330 30 30 ASN HD21 H 7.733 0.02 2 331 30 30 ASN HD22 H 6.835 0.02 2 332 30 30 ASN C C 178.263 0.13 1 333 30 30 ASN CA C 56.263 0.13 1 334 30 30 ASN CB C 38.139 0.13 1 335 30 30 ASN N N 116.456 0.12 1 336 30 30 ASN ND2 N 113.182 0.12 1 337 31 31 ALA H H 8.238 0.02 1 338 31 31 ALA HA H 4.099 0.02 1 339 31 31 ALA HB H 1.445 0.02 1 340 31 31 ALA C C 180.145 0.13 1 341 31 31 ALA CA C 54.918 0.13 1 342 31 31 ALA CB C 17.989 0.13 1 343 31 31 ALA N N 123.423 0.12 1 344 32 32 TYR H H 7.828 0.02 1 345 32 32 TYR HA H 3.937 0.02 1 346 32 32 TYR HB2 H 3.032 0.02 2 347 32 32 TYR HB3 H 2.851 0.02 2 348 32 32 TYR HD1 H 6.952 0.02 3 349 32 32 TYR HD2 H 6.952 0.02 3 350 32 32 TYR HE1 H 6.515 0.02 3 351 32 32 TYR HE2 H 6.515 0.02 3 352 32 32 TYR C C 177.622 0.13 1 353 32 32 TYR CA C 62.454 0.13 1 354 32 32 TYR CB C 38.443 0.13 1 355 32 32 TYR CD1 C 132.373 0.13 3 356 32 32 TYR CE1 C 118.037 0.13 3 357 32 32 TYR N N 120.429 0.12 1 358 33 33 ALA H H 8.398 0.02 1 359 33 33 ALA HA H 3.718 0.02 1 360 33 33 ALA HB H 1.544 0.02 1 361 33 33 ALA C C 179.061 0.13 1 362 33 33 ALA CA C 56.056 0.13 1 363 33 33 ALA CB C 18.004 0.13 1 364 33 33 ALA N N 120.573 0.12 1 365 34 34 ALA H H 7.611 0.02 1 366 34 34 ALA HA H 3.984 0.02 1 367 34 34 ALA HB H 1.428 0.02 1 368 34 34 ALA C C 180.362 0.13 1 369 34 34 ALA CA C 54.860 0.13 1 370 34 34 ALA CB C 17.963 0.13 1 371 34 34 ALA N N 117.895 0.12 1 372 35 35 GLU H H 7.508 0.02 1 373 35 35 GLU HA H 3.854 0.02 1 374 35 35 GLU HB2 H 1.789 0.02 2 375 35 35 GLU HB3 H 2.000 0.02 2 376 35 35 GLU HG2 H 2.106 0.02 2 377 35 35 GLU HG3 H 2.354 0.02 2 378 35 35 GLU C C 179.276 0.13 1 379 35 35 GLU CA C 58.738 0.13 1 380 35 35 GLU CB C 29.633 0.13 1 381 35 35 GLU CG C 36.207 0.13 1 382 35 35 GLU N N 118.504 0.12 1 383 36 36 VAL H H 7.455 0.02 1 384 36 36 VAL HA H 3.170 0.02 1 385 36 36 VAL HB H 2.088 0.02 1 386 36 36 VAL HG1 H 0.728 0.02 2 387 36 36 VAL HG2 H 0.570 0.02 2 388 36 36 VAL C C 176.792 0.13 1 389 36 36 VAL CA C 67.131 0.13 1 390 36 36 VAL CB C 30.830 0.13 1 391 36 36 VAL CG1 C 22.959 0.13 2 392 36 36 VAL CG2 C 24.934 0.13 2 393 36 36 VAL N N 121.386 0.12 1 394 37 37 VAL H H 7.552 0.02 1 395 37 37 VAL HA H 3.438 0.02 1 396 37 37 VAL HB H 2.099 0.02 1 397 37 37 VAL HG1 H 0.960 0.02 2 398 37 37 VAL HG2 H 1.010 0.02 2 399 37 37 VAL C C 178.823 0.13 1 400 37 37 VAL CA C 66.279 0.13 1 401 37 37 VAL CB C 32.619 0.13 1 402 37 37 VAL CG1 C 21.180 0.13 2 403 37 37 VAL CG2 C 22.549 0.13 2 404 37 37 VAL N N 117.390 0.12 1 405 38 38 LYS H H 7.381 0.02 1 406 38 38 LYS HA H 3.886 0.02 1 407 38 38 LYS HB2 H 1.707 0.02 2 408 38 38 LYS HB3 H 1.785 0.02 2 409 38 38 LYS HD2 H 1.566 0.02 2 410 38 38 LYS HD3 H 1.566 0.02 2 411 38 38 LYS HE2 H 2.849 0.02 2 412 38 38 LYS HE3 H 2.849 0.02 2 413 38 38 LYS HG2 H 1.405 0.02 2 414 38 38 LYS HG3 H 1.481 0.02 2 415 38 38 LYS C C 176.868 0.13 1 416 38 38 LYS CA C 57.815 0.13 1 417 38 38 LYS CB C 32.830 0.13 1 418 38 38 LYS CD C 29.477 0.13 1 419 38 38 LYS CE C 42.119 0.13 1 420 38 38 LYS CG C 25.487 0.13 1 421 38 38 LYS N N 116.758 0.12 1 422 39 39 ALA H H 7.452 0.02 1 423 39 39 ALA HA H 4.101 0.02 1 424 39 39 ALA HB H 1.340 0.02 1 425 39 39 ALA C C 176.489 0.13 1 426 39 39 ALA CA C 52.969 0.13 1 427 39 39 ALA CB C 18.260 0.13 1 428 39 39 ALA N N 121.378 0.12 1 429 40 40 ASP H H 6.807 0.02 1 430 40 40 ASP HA H 4.577 0.02 1 431 40 40 ASP HB2 H 2.645 0.02 2 432 40 40 ASP HB3 H 2.292 0.02 2 433 40 40 ASP CA C 53.838 0.13 1 434 40 40 ASP CB C 41.956 0.13 1 435 40 40 ASP N N 114.434 0.12 1 436 41 41 PHE HA H 4.574 0.02 1 437 41 41 PHE HB2 H 3.292 0.02 2 438 41 41 PHE HB3 H 2.967 0.02 2 439 41 41 PHE HD1 H 7.223 0.02 3 440 41 41 PHE HD2 H 7.223 0.02 3 441 41 41 PHE HE1 H 7.273 0.02 3 442 41 41 PHE HE2 H 7.273 0.02 3 443 41 41 PHE HZ H 7.189 0.02 1 444 41 41 PHE C C 176.030 0.13 1 445 41 41 PHE CA C 57.440 0.13 1 446 41 41 PHE CB C 38.912 0.13 1 447 41 41 PHE CD1 C 131.806 0.13 3 448 41 41 PHE CE1 C 131.667 0.13 3 449 41 41 PHE CZ C 129.638 0.13 1 450 42 42 GLU H H 8.382 0.02 1 451 42 42 GLU HA H 3.990 0.02 1 452 42 42 GLU HB2 H 2.116 0.02 2 453 42 42 GLU HB3 H 2.042 0.02 2 454 42 42 GLU HG2 H 2.129 0.02 2 455 42 42 GLU HG3 H 2.129 0.02 2 456 42 42 GLU C C 176.397 0.13 1 457 42 42 GLU CA C 57.782 0.13 1 458 42 42 GLU CB C 29.003 0.13 1 459 42 42 GLU CG C 36.532 0.13 1 460 42 42 GLU N N 119.675 0.12 1 461 43 43 GLU H H 8.514 0.02 1 462 43 43 GLU HA H 4.196 0.02 1 463 43 43 GLU HB2 H 1.903 0.02 2 464 43 43 GLU HB3 H 1.903 0.02 2 465 43 43 GLU HG2 H 2.199 0.02 2 466 43 43 GLU HG3 H 2.199 0.02 2 467 43 43 GLU C C 176.399 0.13 1 468 43 43 GLU CA C 56.471 0.13 1 469 43 43 GLU CB C 30.985 0.13 1 470 43 43 GLU CG C 36.308 0.13 1 471 43 43 GLU N N 119.628 0.12 1 472 44 44 ALA H H 8.388 0.02 1 473 44 44 ALA HA H 4.153 0.02 1 474 44 44 ALA HB H 1.308 0.02 1 475 44 44 ALA C C 179.261 0.13 1 476 44 44 ALA CA C 53.160 0.13 1 477 44 44 ALA CB C 18.714 0.13 1 478 44 44 ALA N N 124.880 0.12 1 479 45 45 GLY H H 8.445 0.02 1 480 45 45 GLY HA2 H 3.958 0.02 2 481 45 45 GLY HA3 H 3.683 0.02 2 482 45 45 GLY C C 174.391 0.13 1 483 45 45 GLY CA C 45.749 0.13 1 484 45 45 GLY N N 109.438 0.12 1 485 46 46 HIS H H 8.409 0.02 1 486 46 46 HIS HA H 4.955 0.02 1 487 46 46 HIS HB2 H 3.447 0.02 2 488 46 46 HIS HB3 H 3.312 0.02 2 489 46 46 HIS HD2 H 7.296 0.02 1 490 46 46 HIS HE1 H 8.447 0.02 1 491 46 46 HIS CA C 55.588 0.13 1 492 46 46 HIS CB C 28.375 0.13 1 493 46 46 HIS CD2 C 120.359 0.13 1 494 46 46 HIS CE1 C 137.278 0.13 1 495 46 46 HIS N N 114.890 0.12 1 496 47 47 GLU H H 8.508 0.02 1 497 47 47 GLU HA H 4.000 0.02 1 498 47 47 GLU HB2 H 2.105 0.02 2 499 47 47 GLU HB3 H 2.055 0.02 2 500 47 47 GLU HG2 H 2.207 0.02 2 501 47 47 GLU HG3 H 2.207 0.02 2 502 47 47 GLU CA C 58.000 0.13 1 503 47 47 GLU CB C 29.153 0.13 1 504 47 47 GLU CG C 36.243 0.13 1 505 47 47 GLU N N 119.581 0.12 1 506 48 48 ASP HA H 4.193 0.02 1 507 48 48 ASP HB2 H 2.909 0.02 2 508 48 48 ASP HB3 H 2.709 0.02 2 509 48 48 ASP C C 179.140 0.13 1 510 48 48 ASP CA C 56.203 0.13 1 511 48 48 ASP CB C 39.602 0.13 1 512 49 49 VAL H H 8.509 0.02 1 513 49 49 VAL HA H 3.311 0.02 1 514 49 49 VAL HB H 1.937 0.02 1 515 49 49 VAL HG1 H 0.661 0.02 2 516 49 49 VAL HG2 H 0.927 0.02 2 517 49 49 VAL C C 177.814 0.13 1 518 49 49 VAL CA C 66.762 0.13 1 519 49 49 VAL CB C 31.781 0.13 1 520 49 49 VAL CG1 C 21.085 0.13 2 521 49 49 VAL CG2 C 22.767 0.13 2 522 49 49 VAL N N 124.269 0.12 1 523 50 50 MET H H 7.723 0.02 1 524 50 50 MET HA H 4.124 0.02 1 525 50 50 MET HB2 H 1.963 0.02 2 526 50 50 MET HB3 H 1.690 0.02 2 527 50 50 MET HE H 1.347 0.02 1 528 50 50 MET HG2 H 2.134 0.02 2 529 50 50 MET HG3 H 2.410 0.02 2 530 50 50 MET C C 177.801 0.13 1 531 50 50 MET CA C 56.567 0.13 1 532 50 50 MET CB C 31.464 0.13 1 533 50 50 MET CE C 16.800 0.13 1 534 50 50 MET CG C 32.060 0.13 1 535 50 50 MET N N 117.066 0.12 1 536 51 51 ARG H H 8.382 0.02 1 537 51 51 ARG HA H 3.866 0.02 1 538 51 51 ARG HB2 H 1.894 0.02 2 539 51 51 ARG HB3 H 1.747 0.02 2 540 51 51 ARG HD2 H 3.125 0.02 2 541 51 51 ARG HD3 H 3.213 0.02 2 542 51 51 ARG HE H 7.224 0.02 1 543 51 51 ARG HG2 H 1.798 0.02 2 544 51 51 ARG HG3 H 1.504 0.02 2 545 51 51 ARG CA C 59.949 0.13 1 546 51 51 ARG CB C 30.421 0.13 1 547 51 51 ARG CD C 43.546 0.13 1 548 51 51 ARG CG C 28.251 0.13 1 549 51 51 ARG N N 118.322 0.12 1 550 51 51 ARG NE N 83.307 0.12 1 551 52 52 LYS H H 7.463 0.02 1 552 52 52 LYS HA H 4.031 0.02 1 553 52 52 LYS HB2 H 2.009 0.02 2 554 52 52 LYS HB3 H 1.967 0.02 2 555 52 52 LYS HD2 H 1.504 0.02 2 556 52 52 LYS HD3 H 1.504 0.02 2 557 52 52 LYS HE2 H 2.508 0.02 2 558 52 52 LYS HE3 H 2.472 0.02 2 559 52 52 LYS HG2 H 1.277 0.02 2 560 52 52 LYS HG3 H 1.371 0.02 2 561 52 52 LYS C C 178.632 0.13 1 562 52 52 LYS CA C 59.442 0.13 1 563 52 52 LYS CB C 32.442 0.13 1 564 52 52 LYS CD C 29.570 0.13 1 565 52 52 LYS CE C 42.400 0.13 1 566 52 52 LYS CG C 25.538 0.13 1 567 52 52 LYS N N 120.594 0.12 1 568 53 53 VAL H H 8.430 0.02 1 569 53 53 VAL HA H 3.939 0.02 1 570 53 53 VAL HB H 2.231 0.02 1 571 53 53 VAL HG1 H 1.010 0.02 2 572 53 53 VAL HG2 H 1.036 0.02 2 573 53 53 VAL C C 178.241 0.13 1 574 53 53 VAL CA C 65.950 0.13 1 575 53 53 VAL CB C 31.868 0.13 1 576 53 53 VAL CG1 C 20.840 0.13 2 577 53 53 VAL CG2 C 23.039 0.13 2 578 53 53 VAL N N 114.447 0.12 1 579 54 54 LEU H H 8.951 0.02 1 580 54 54 LEU HA H 4.092 0.02 1 581 54 54 LEU HB2 H 1.353 0.02 2 582 54 54 LEU HB3 H 1.877 0.02 2 583 54 54 LEU HD1 H 0.696 0.02 2 584 54 54 LEU HD2 H 0.855 0.02 2 585 54 54 LEU HG H 1.752 0.02 1 586 54 54 LEU C C 181.448 0.13 1 587 54 54 LEU CA C 58.068 0.13 1 588 54 54 LEU CB C 40.628 0.13 1 589 54 54 LEU CD1 C 25.931 0.13 2 590 54 54 LEU CD2 C 23.144 0.13 2 591 54 54 LEU CG C 27.621 0.13 1 592 54 54 LEU N N 119.753 0.12 1 593 55 55 GLY H H 7.838 0.02 1 594 55 55 GLY HA2 H 3.845 0.02 2 595 55 55 GLY HA3 H 3.918 0.02 2 596 55 55 GLY C C 176.182 0.13 1 597 55 55 GLY CA C 46.981 0.13 1 598 55 55 GLY N N 108.086 0.12 1 599 56 56 ASP H H 7.843 0.02 1 600 56 56 ASP HA H 4.442 0.02 1 601 56 56 ASP HB2 H 2.456 0.02 2 602 56 56 ASP HB3 H 2.672 0.02 2 603 56 56 ASP C C 177.893 0.13 1 604 56 56 ASP CA C 56.641 0.13 1 605 56 56 ASP CB C 39.976 0.13 1 606 56 56 ASP N N 121.668 0.12 1 607 57 57 LEU H H 8.252 0.02 1 608 57 57 LEU HA H 3.881 0.02 1 609 57 57 LEU HB2 H 1.949 0.02 2 610 57 57 LEU HB3 H 1.362 0.02 2 611 57 57 LEU HD1 H 0.780 0.02 2 612 57 57 LEU HD2 H 0.578 0.02 2 613 57 57 LEU HG H 1.687 0.02 1 614 57 57 LEU C C 177.936 0.13 1 615 57 57 LEU CA C 56.736 0.13 1 616 57 57 LEU CB C 43.571 0.13 1 617 57 57 LEU CD1 C 27.608 0.13 2 618 57 57 LEU CD2 C 24.770 0.13 2 619 57 57 LEU CG C 27.259 0.13 1 620 57 57 LEU N N 117.897 0.12 1 621 58 58 ASP H H 7.566 0.02 1 622 58 58 ASP HA H 4.310 0.02 1 623 58 58 ASP HB2 H 2.850 0.02 2 624 58 58 ASP HB3 H 2.276 0.02 2 625 58 58 ASP C C 176.267 0.13 1 626 58 58 ASP CA C 55.056 0.13 1 627 58 58 ASP CB C 40.594 0.13 1 628 58 58 ASP N N 117.474 0.12 1 629 59 59 GLY H H 9.218 0.02 1 630 59 59 GLY HA2 H 4.050 0.02 2 631 59 59 GLY HA3 H 3.659 0.02 2 632 59 59 GLY C C 176.397 0.13 1 633 59 59 GLY CA C 45.690 0.13 1 634 59 59 GLY N N 105.635 0.12 1 635 60 60 LYS H H 7.878 0.02 1 636 60 60 LYS HA H 3.938 0.02 1 637 60 60 LYS HB2 H 1.591 0.02 2 638 60 60 LYS HB3 H 1.629 0.02 2 639 60 60 LYS HD2 H 1.503 0.02 2 640 60 60 LYS HD3 H 1.503 0.02 2 641 60 60 LYS HE2 H 2.931 0.02 2 642 60 60 LYS HE3 H 2.931 0.02 2 643 60 60 LYS HG2 H 1.370 0.02 2 644 60 60 LYS HG3 H 1.559 0.02 2 645 60 60 LYS C C 177.652 0.13 1 646 60 60 LYS CA C 59.106 0.13 1 647 60 60 LYS CB C 33.972 0.13 1 648 60 60 LYS CD C 29.429 0.13 1 649 60 60 LYS CE C 42.366 0.13 1 650 60 60 LYS CG C 26.641 0.13 1 651 60 60 LYS N N 119.374 0.12 1 652 61 61 ARG H H 7.450 0.02 1 653 61 61 ARG HA H 4.798 0.02 1 654 61 61 ARG HB2 H 1.369 0.02 2 655 61 61 ARG HB3 H 1.369 0.02 2 656 61 61 ARG HD2 H 3.418 0.02 2 657 61 61 ARG HD3 H 3.475 0.02 2 658 61 61 ARG HE H 7.749 0.02 1 659 61 61 ARG HG2 H 1.496 0.02 2 660 61 61 ARG HG3 H 1.292 0.02 2 661 61 61 ARG CA C 51.053 0.13 1 662 61 61 ARG CB C 32.657 0.13 1 663 61 61 ARG CD C 41.868 0.13 1 664 61 61 ARG CG C 27.180 0.13 1 665 61 61 ARG N N 113.181 0.12 1 666 61 61 ARG NE N 84.222 0.12 1 667 62 62 PRO HA H 4.394 0.02 1 668 62 62 PRO HB2 H 2.448 0.02 2 669 62 62 PRO HB3 H 1.911 0.02 2 670 62 62 PRO HD2 H 3.800 0.02 2 671 62 62 PRO HD3 H 3.756 0.02 2 672 62 62 PRO HG2 H 2.147 0.02 2 673 62 62 PRO HG3 H 2.018 0.02 2 674 62 62 PRO C C 177.652 0.13 1 675 62 62 PRO CA C 62.650 0.13 1 676 62 62 PRO CB C 32.499 0.13 1 677 62 62 PRO CD C 50.482 0.13 1 678 62 62 PRO CG C 28.033 0.13 1 679 63 63 GLU H H 8.883 0.02 1 680 63 63 GLU HA H 3.649 0.02 1 681 63 63 GLU HB2 H 1.878 0.02 2 682 63 63 GLU HB3 H 2.161 0.02 2 683 63 63 GLU HG2 H 2.145 0.02 2 684 63 63 GLU HG3 H 2.259 0.02 2 685 63 63 GLU C C 177.986 0.13 1 686 63 63 GLU CA C 60.392 0.13 1 687 63 63 GLU CB C 29.080 0.13 1 688 63 63 GLU CG C 36.228 0.13 1 689 63 63 GLU N N 126.694 0.12 1 690 64 64 ALA H H 9.035 0.02 1 691 64 64 ALA HA H 3.991 0.02 1 692 64 64 ALA HB H 1.358 0.02 1 693 64 64 ALA C C 180.970 0.13 1 694 64 64 ALA CA C 55.356 0.13 1 695 64 64 ALA CB C 18.281 0.13 1 696 64 64 ALA N N 118.579 0.12 1 697 65 65 GLU H H 7.059 0.02 1 698 65 65 GLU HA H 4.018 0.02 1 699 65 65 GLU HB2 H 2.212 0.02 2 700 65 65 GLU HB3 H 2.101 0.02 2 701 65 65 GLU HG2 H 2.102 0.02 2 702 65 65 GLU HG3 H 2.327 0.02 2 703 65 65 GLU C C 178.767 0.13 1 704 65 65 GLU CA C 58.846 0.13 1 705 65 65 GLU CB C 30.046 0.13 1 706 65 65 GLU CG C 36.290 0.13 1 707 65 65 GLU N N 117.897 0.12 1 708 66 66 VAL H H 7.651 0.02 1 709 66 66 VAL HA H 3.390 0.02 1 710 66 66 VAL HB H 2.202 0.02 1 711 66 66 VAL HG1 H 0.786 0.02 2 712 66 66 VAL HG2 H 0.983 0.02 2 713 66 66 VAL C C 177.740 0.13 1 714 66 66 VAL CA C 66.662 0.13 1 715 66 66 VAL CB C 32.074 0.13 1 716 66 66 VAL CG1 C 22.147 0.13 2 717 66 66 VAL CG2 C 23.465 0.13 2 718 66 66 VAL N N 121.569 0.12 1 719 67 67 ARG H H 8.495 0.02 1 720 67 67 ARG HA H 3.916 0.02 1 721 67 67 ARG HB2 H 1.709 0.02 2 722 67 67 ARG HB3 H 1.709 0.02 2 723 67 67 ARG HD2 H 3.034 0.02 2 724 67 67 ARG HD3 H 3.173 0.02 2 725 67 67 ARG HE H 8.396 0.02 1 726 67 67 ARG HG2 H 1.819 0.02 2 727 67 67 ARG HG3 H 1.644 0.02 2 728 67 67 ARG CA C 60.390 0.13 1 729 67 67 ARG CB C 30.361 0.13 1 730 67 67 ARG CD C 42.864 0.13 1 731 67 67 ARG CG C 29.880 0.13 1 732 67 67 ARG N N 117.834 0.12 1 733 67 67 ARG NE N 85.021 0.12 1 734 68 68 ALA H H 7.760 0.02 1 735 68 68 ALA HA H 4.141 0.02 1 736 68 68 ALA HB H 1.381 0.02 1 737 68 68 ALA C C 181.026 0.13 1 738 68 68 ALA CA C 54.939 0.13 1 739 68 68 ALA CB C 18.019 0.13 1 740 68 68 ALA N N 121.407 0.12 1 741 69 69 LYS H H 8.056 0.02 1 742 69 69 LYS HA H 3.734 0.02 1 743 69 69 LYS HB2 H 1.365 0.02 2 744 69 69 LYS HB3 H 1.141 0.02 2 745 69 69 LYS HD2 H 0.738 0.02 2 746 69 69 LYS HD3 H 1.022 0.02 2 747 69 69 LYS HE2 H 1.671 0.02 2 748 69 69 LYS HE3 H 1.821 0.02 2 749 69 69 LYS HG2 H -0.476 0.02 2 750 69 69 LYS HG3 H 0.383 0.02 2 751 69 69 LYS C C 177.766 0.13 1 752 69 69 LYS CA C 57.219 0.13 1 753 69 69 LYS CB C 30.703 0.13 1 754 69 69 LYS CD C 27.575 0.13 1 755 69 69 LYS CE C 41.108 0.13 1 756 69 69 LYS CG C 22.433 0.13 1 757 69 69 LYS N N 121.991 0.12 1 758 70 70 TYR H H 7.847 0.02 1 759 70 70 TYR HA H 4.091 0.02 1 760 70 70 TYR HB2 H 2.948 0.02 2 761 70 70 TYR HB3 H 3.011 0.02 2 762 70 70 TYR HD1 H 6.972 0.02 3 763 70 70 TYR HD2 H 6.972 0.02 3 764 70 70 TYR HE1 H 6.592 0.02 3 765 70 70 TYR HE2 H 6.592 0.02 3 766 70 70 TYR C C 178.846 0.13 1 767 70 70 TYR CA C 62.479 0.13 1 768 70 70 TYR CB C 39.225 0.13 1 769 70 70 TYR CD1 C 132.269 0.13 3 770 70 70 TYR CE1 C 118.054 0.13 3 771 70 70 TYR N N 118.649 0.12 1 772 71 71 GLU H H 7.733 0.02 1 773 71 71 GLU HA H 3.831 0.02 1 774 71 71 GLU HB2 H 2.009 0.02 2 775 71 71 GLU HB3 H 2.009 0.02 2 776 71 71 GLU HG2 H 2.321 0.02 2 777 71 71 GLU HG3 H 2.321 0.02 2 778 71 71 GLU C C 180.540 0.13 1 779 71 71 GLU CA C 58.760 0.13 1 780 71 71 GLU CB C 29.671 0.13 1 781 71 71 GLU CG C 35.794 0.13 1 782 71 71 GLU N N 116.859 0.12 1 783 72 72 GLY H H 8.283 0.02 1 784 72 72 GLY HA2 H 3.905 0.02 2 785 72 72 GLY HA3 H 3.842 0.02 2 786 72 72 GLY C C 176.371 0.13 1 787 72 72 GLY CA C 46.882 0.13 1 788 72 72 GLY N N 108.600 0.12 1 789 73 73 LEU H H 7.846 0.02 1 790 73 73 LEU HA H 4.059 0.02 1 791 73 73 LEU HB2 H 1.711 0.02 2 792 73 73 LEU HB3 H 1.254 0.02 2 793 73 73 LEU HD1 H 0.679 0.02 2 794 73 73 LEU HD2 H 0.739 0.02 2 795 73 73 LEU HG H 1.679 0.02 1 796 73 73 LEU C C 178.401 0.13 1 797 73 73 LEU CA C 56.038 0.13 1 798 73 73 LEU CB C 43.491 0.13 1 799 73 73 LEU CD1 C 25.835 0.13 2 800 73 73 LEU CD2 C 22.694 0.13 2 801 73 73 LEU CG C 27.011 0.13 1 802 73 73 LEU N N 118.847 0.12 1 803 74 74 MET H H 7.342 0.02 1 804 74 74 MET HA H 4.217 0.02 1 805 74 74 MET HB2 H 1.833 0.02 2 806 74 74 MET HB3 H 2.135 0.02 2 807 74 74 MET HE H 1.760 0.02 1 808 74 74 MET HG2 H 2.633 0.02 2 809 74 74 MET HG3 H 2.317 0.02 2 810 74 74 MET C C 177.113 0.13 1 811 74 74 MET CA C 57.636 0.13 1 812 74 74 MET CB C 30.740 0.13 1 813 74 74 MET CE C 17.500 0.13 1 814 74 74 MET CG C 32.519 0.13 1 815 74 74 MET N N 120.561 0.12 1 816 75 75 ALA H H 7.670 0.02 1 817 75 75 ALA HA H 3.951 0.02 1 818 75 75 ALA HB H 1.380 0.02 1 819 75 75 ALA C C 180.790 0.13 1 820 75 75 ALA CA C 55.041 0.13 1 821 75 75 ALA CB C 18.140 0.13 1 822 75 75 ALA N N 120.816 0.12 1 823 76 76 VAL H H 6.610 0.02 1 824 76 76 VAL HA H 3.563 0.02 1 825 76 76 VAL HB H 1.939 0.02 1 826 76 76 VAL HG1 H 0.942 0.02 2 827 76 76 VAL HG2 H 0.830 0.02 2 828 76 76 VAL C C 177.669 0.13 1 829 76 76 VAL CA C 65.550 0.13 1 830 76 76 VAL CB C 32.060 0.13 1 831 76 76 VAL CG1 C 21.656 0.13 2 832 76 76 VAL CG2 C 21.403 0.13 2 833 76 76 VAL N N 118.109 0.12 1 834 77 77 ALA H H 8.236 0.02 1 835 77 77 ALA HA H 3.636 0.02 1 836 77 77 ALA HB H 1.334 0.02 1 837 77 77 ALA C C 179.074 0.13 1 838 77 77 ALA CA C 55.537 0.13 1 839 77 77 ALA CB C 18.914 0.13 1 840 77 77 ALA N N 122.177 0.12 1 841 78 78 LYS H H 8.160 0.02 1 842 78 78 LYS HA H 3.689 0.02 1 843 78 78 LYS HB2 H 1.663 0.02 2 844 78 78 LYS HB3 H 1.730 0.02 2 845 78 78 LYS HD2 H 1.540 0.02 2 846 78 78 LYS HD3 H 1.540 0.02 2 847 78 78 LYS HE2 H 2.797 0.02 2 848 78 78 LYS HE3 H 2.797 0.02 2 849 78 78 LYS HG2 H 1.593 0.02 2 850 78 78 LYS HG3 H 1.191 0.02 2 851 78 78 LYS C C 178.589 0.13 1 852 78 78 LYS CA C 60.306 0.13 1 853 78 78 LYS CB C 32.697 0.13 1 854 78 78 LYS CD C 29.763 0.13 1 855 78 78 LYS CE C 42.168 0.13 1 856 78 78 LYS CG C 26.745 0.13 1 857 78 78 LYS N N 114.689 0.12 1 858 79 79 ALA H H 7.492 0.02 1 859 79 79 ALA HA H 4.040 0.02 1 860 79 79 ALA HB H 1.426 0.02 1 861 79 79 ALA C C 180.378 0.13 1 862 79 79 ALA CA C 54.901 0.13 1 863 79 79 ALA CB C 17.992 0.13 1 864 79 79 ALA N N 120.705 0.12 1 865 80 80 GLN H H 8.045 0.02 1 866 80 80 GLN HA H 4.022 0.02 1 867 80 80 GLN HB2 H 1.848 0.02 2 868 80 80 GLN HB3 H 2.070 0.02 2 869 80 80 GLN HE21 H 7.399 0.02 2 870 80 80 GLN HE22 H 6.162 0.02 2 871 80 80 GLN HG2 H 2.315 0.02 2 872 80 80 GLN HG3 H 2.733 0.02 2 873 80 80 GLN C C 178.813 0.13 1 874 80 80 GLN CA C 58.733 0.13 1 875 80 80 GLN CB C 28.361 0.13 1 876 80 80 GLN CG C 33.944 0.13 1 877 80 80 GLN N N 117.293 0.12 1 878 80 80 GLN NE2 N 108.568 0.12 1 879 81 81 LEU H H 7.749 0.02 1 880 81 81 LEU HA H 3.939 0.02 1 881 81 81 LEU HB2 H 1.696 0.02 2 882 81 81 LEU HB3 H 1.414 0.02 2 883 81 81 LEU HD1 H 0.676 0.02 2 884 81 81 LEU HD2 H 0.727 0.02 2 885 81 81 LEU HG H 1.702 0.02 1 886 81 81 LEU CA C 57.015 0.13 1 887 81 81 LEU CB C 41.611 0.13 1 888 81 81 LEU CD1 C 25.750 0.13 2 889 81 81 LEU CD2 C 23.251 0.13 2 890 81 81 LEU CG C 27.557 0.13 1 891 81 81 LEU N N 117.661 0.12 1 892 82 82 MET H H 7.635 0.02 1 893 82 82 MET HA H 4.034 0.02 1 894 82 82 MET HB2 H 2.085 0.02 2 895 82 82 MET HB3 H 2.085 0.02 2 896 82 82 MET HE H 2.001 0.02 1 897 82 82 MET HG2 H 2.626 0.02 2 898 82 82 MET HG3 H 2.579 0.02 2 899 82 82 MET C C 177.323 0.13 1 900 82 82 MET CA C 54.850 0.13 1 901 82 82 MET CB C 32.225 0.13 1 902 82 82 MET CE C 16.910 0.13 1 903 82 82 MET CG C 32.209 0.13 1 904 82 82 MET N N 117.653 0.12 1 905 83 83 ASP H H 7.632 0.02 1 906 83 83 ASP HA H 4.597 0.02 1 907 83 83 ASP HB2 H 2.650 0.02 2 908 83 83 ASP HB3 H 2.730 0.02 2 909 83 83 ASP C C 176.491 0.13 1 910 83 83 ASP CA C 55.154 0.13 1 911 83 83 ASP CB C 41.420 0.13 1 912 83 83 ASP N N 118.431 0.12 1 913 84 84 GLU H H 7.537 0.02 1 914 84 84 GLU HA H 4.229 0.02 1 915 84 84 GLU HB2 H 2.082 0.02 2 916 84 84 GLU HB3 H 1.852 0.02 2 917 84 84 GLU HG2 H 2.384 0.02 2 918 84 84 GLU HG3 H 2.178 0.02 2 919 84 84 GLU C C 175.600 0.13 1 920 84 84 GLU CA C 56.304 0.13 1 921 84 84 GLU CB C 30.658 0.13 1 922 84 84 GLU CG C 36.221 0.13 1 923 84 84 GLU N N 119.300 0.12 1 924 85 85 LEU H H 7.455 0.02 1 925 85 85 LEU HA H 4.051 0.02 1 926 85 85 LEU HB2 H 1.595 0.02 2 927 85 85 LEU HB3 H 1.490 0.02 2 928 85 85 LEU HD1 H 0.863 0.02 2 929 85 85 LEU HD2 H 0.803 0.02 2 930 85 85 LEU CA C 57.076 0.13 1 931 85 85 LEU CB C 43.361 0.13 1 932 85 85 LEU CD1 C 25.700 0.13 2 933 85 85 LEU CD2 C 23.720 0.13 2 934 85 85 LEU CG C 27.204 0.13 1 935 85 85 LEU N N 127.385 0.12 1 stop_ save_