data_25454 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a bacterial chaperone ; _BMRB_accession_number 25454 _BMRB_flat_file_name bmr25454.str _Entry_type original _Submission_date 2015-01-27 _Accession_date 2015-01-27 _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 Jin Changwen . . 2 Hu Yunfei . . 3 Ding Jienv . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 444 "13C chemical shifts" 337 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-04 original BMRB . stop_ _Original_release_date 2016-01-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; HdeB chaperone activity is coupled to its intrinsic dynamic properties ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26593705 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ding Jienv . . 2 Yang Chengfeng . . 3 Niu Xiaogang . . 4 Hu Yunfei . . 5 Jin Changwen . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16856 _Page_last 16856 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'bacterial chaperone' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity entity_2 $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9074.292 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; ANESAKDMTCQEFIDLNPKA MTPVAWWMLHEETVYKGGDT VTLNETDLTQIPKVIEYCKK NPQKNLYTFKNQASNDLPN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ASN 3 3 GLU 4 4 SER 5 5 ALA 6 6 LYS 7 7 ASP 8 8 MET 9 9 THR 10 10 CYS 11 11 GLN 12 12 GLU 13 13 PHE 14 14 ILE 15 15 ASP 16 16 LEU 17 17 ASN 18 18 PRO 19 19 LYS 20 20 ALA 21 21 MET 22 22 THR 23 23 PRO 24 24 VAL 25 25 ALA 26 26 TRP 27 27 TRP 28 28 MET 29 29 LEU 30 30 HIS 31 31 GLU 32 32 GLU 33 33 THR 34 34 VAL 35 35 TYR 36 36 LYS 37 37 GLY 38 38 GLY 39 39 ASP 40 40 THR 41 41 VAL 42 42 THR 43 43 LEU 44 44 ASN 45 45 GLU 46 46 THR 47 47 ASP 48 48 LEU 49 49 THR 50 50 GLN 51 51 ILE 52 52 PRO 53 53 LYS 54 54 VAL 55 55 ILE 56 56 GLU 57 57 TYR 58 58 CYS 59 59 LYS 60 60 LYS 61 61 ASN 62 62 PRO 63 63 GLN 64 64 LYS 65 65 ASN 66 66 LEU 67 67 TYR 68 68 THR 69 69 PHE 70 70 LYS 71 71 ASN 72 72 GLN 73 73 ALA 74 74 SER 75 75 ASN 76 76 ASP 77 77 LEU 78 78 PRO 79 79 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'E. coli' 562 Bacteria . Escherichia coli 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 $entity 'recombinant technology' . Escherichia coli . pET-28a(+) 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 2 3 '[U-13C; U-15N]' $entity . mM 2 3 '[U-13C; U-15N]' 'sodium phosphate' 50 mM . . 'natural abundance' 'citric acid' 45 mM . . 'natural abundance' D2O 10 % . . 'natural abundance' H2O 90 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 1 2 [U-15N] $entity . mM 1 2 [U-15N] 'sodium phosphate' 50 mM . . 'natural abundance' 'citric acid' 45 mM . . 'natural abundance' D2O 10 % . . 'natural abundance' H2O 90 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _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' 0.17 . M pH 4.5 . 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 internal indirect . . . 0.25144952 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132905 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-13C NOESY aromatic' '3D (H)CCH-TOCSY' 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 entity_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 1 1 ALA HA H 4.121 0.01 1 2 1 1 ALA HB H 1.527 0.01 1 3 1 1 ALA C C 173.711 0.40 1 4 1 1 ALA CA C 52.050 0.40 1 5 1 1 ALA CB C 19.530 0.40 1 6 2 2 ASN H H 8.869 0.01 1 7 2 2 ASN HA H 4.660 0.01 1 8 2 2 ASN HB2 H 2.863 0.01 2 9 2 2 ASN HB3 H 2.771 0.01 2 10 2 2 ASN HD21 H 6.967 0.01 2 11 2 2 ASN HD22 H 7.650 0.01 2 12 2 2 ASN C C 174.884 0.40 1 13 2 2 ASN CA C 53.730 0.40 1 14 2 2 ASN CB C 38.500 0.40 1 15 2 2 ASN N N 118.440 0.40 1 16 2 2 ASN ND2 N 113.930 0.40 1 17 3 3 GLU H H 8.560 0.01 1 18 3 3 GLU HA H 4.416 0.01 1 19 3 3 GLU HB2 H 2.037 0.01 2 20 3 3 GLU HB3 H 1.836 0.01 2 21 3 3 GLU HG2 H 2.320 0.01 2 22 3 3 GLU C C 175.916 0.40 1 23 3 3 GLU CA C 56.300 0.40 1 24 3 3 GLU CB C 29.810 0.40 1 25 3 3 GLU CG C 35.090 0.40 1 26 3 3 GLU N N 121.390 0.40 1 27 4 4 SER H H 8.802 0.01 1 28 4 4 SER HA H 4.716 0.01 1 29 4 4 SER HB2 H 3.993 0.01 2 30 4 4 SER HB3 H 3.860 0.01 2 31 4 4 SER C C 175.686 0.40 1 32 4 4 SER CA C 57.890 0.40 1 33 4 4 SER CB C 65.080 0.40 1 34 4 4 SER N N 118.190 0.40 1 35 5 5 ALA H H 8.992 0.01 1 36 5 5 ALA HA H 4.142 0.01 1 37 5 5 ALA HB H 1.682 0.01 1 38 5 5 ALA C C 179.112 0.40 1 39 5 5 ALA CA C 55.880 0.40 1 40 5 5 ALA CB C 18.110 0.40 1 41 5 5 ALA N N 128.990 0.40 1 42 6 6 LYS H H 7.776 0.01 1 43 6 6 LYS HA H 3.221 0.01 1 44 6 6 LYS HB2 H 1.395 0.01 2 45 6 6 LYS HG2 H 0.780 0.01 2 46 6 6 LYS HG3 H 1.088 0.01 2 47 6 6 LYS HD2 H 1.415 0.01 2 48 6 6 LYS HE2 H 2.849 0.01 2 49 6 6 LYS C C 177.448 0.40 1 50 6 6 LYS CA C 57.740 0.40 1 51 6 6 LYS CB C 31.830 0.40 1 52 6 6 LYS CG C 24.900 0.40 1 53 6 6 LYS CD C 29.298 0.40 1 54 6 6 LYS CE C 42.094 0.40 1 55 6 6 LYS N N 114.810 0.40 1 56 7 7 ASP H H 7.744 0.01 1 57 7 7 ASP HA H 4.748 0.01 1 58 7 7 ASP HB2 H 2.950 0.01 2 59 7 7 ASP HB3 H 2.622 0.01 2 60 7 7 ASP C C 176.254 0.40 1 61 7 7 ASP CA C 53.800 0.40 1 62 7 7 ASP CB C 41.560 0.40 1 63 7 7 ASP N N 119.190 0.40 1 64 8 8 MET H H 7.925 0.01 1 65 8 8 MET HA H 4.502 0.01 1 66 8 8 MET HB2 H 2.245 0.01 2 67 8 8 MET HB3 H 2.162 0.01 2 68 8 8 MET HG2 H 2.512 0.01 2 69 8 8 MET HG3 H 3.107 0.01 2 70 8 8 MET HE H 2.008 0.01 1 71 8 8 MET C C 176.932 0.40 1 72 8 8 MET CA C 56.390 0.40 1 73 8 8 MET CB C 35.300 0.40 1 74 8 8 MET CG C 32.824 0.40 1 75 8 8 MET CE C 17.518 0.40 1 76 8 8 MET N N 122.540 0.40 1 77 9 9 THR H H 9.927 0.01 1 78 9 9 THR HA H 4.794 0.01 1 79 9 9 THR HB H 4.673 0.01 1 80 9 9 THR HG2 H 1.455 0.01 1 81 9 9 THR C C 176.198 0.40 1 82 9 9 THR CA C 61.960 0.40 1 83 9 9 THR CB C 72.200 0.40 1 84 9 9 THR CG2 C 22.296 0.40 1 85 9 9 THR N N 121.410 0.40 1 86 10 10 CYS H H 9.765 0.01 1 87 10 10 CYS HA H 4.685 0.01 1 88 10 10 CYS HB2 H 3.571 0.01 2 89 10 10 CYS HB3 H 2.985 0.01 2 90 10 10 CYS C C 177.324 0.40 1 91 10 10 CYS CA C 56.970 0.40 1 92 10 10 CYS CB C 32.440 0.40 1 93 10 10 CYS N N 121.150 0.40 1 94 11 11 GLN H H 8.583 0.01 1 95 11 11 GLN HA H 3.894 0.01 1 96 11 11 GLN HB2 H 2.231 0.01 2 97 11 11 GLN HB3 H 1.916 0.01 2 98 11 11 GLN HG2 H 2.281 0.01 2 99 11 11 GLN HG3 H 2.246 0.01 2 100 11 11 GLN HE21 H 6.718 0.01 2 101 11 11 GLN HE22 H 7.727 0.01 2 102 11 11 GLN C C 176.902 0.40 1 103 11 11 GLN CA C 58.680 0.40 1 104 11 11 GLN CB C 28.900 0.40 1 105 11 11 GLN CG C 33.227 0.40 1 106 11 11 GLN N N 121.360 0.40 1 107 11 11 GLN NE2 N 116.889 0.40 1 108 12 12 GLU H H 7.867 0.01 1 109 12 12 GLU HA H 3.983 0.01 1 110 12 12 GLU HB2 H 2.590 0.01 2 111 12 12 GLU HB3 H 1.730 0.01 2 112 12 12 GLU HG2 H 2.100 0.01 2 113 12 12 GLU HG3 H 2.555 0.01 2 114 12 12 GLU C C 179.763 0.40 1 115 12 12 GLU CA C 59.528 0.40 1 116 12 12 GLU CB C 31.830 0.40 1 117 12 12 GLU CG C 38.747 0.40 1 118 12 12 GLU N N 117.090 0.40 1 119 13 13 PHE H H 8.182 0.01 1 120 13 13 PHE HA H 4.269 0.01 1 121 13 13 PHE HB2 H 3.593 0.01 2 122 13 13 PHE HB3 H 3.119 0.01 2 123 13 13 PHE HD1 H 7.110 0.01 3 124 13 13 PHE HE1 H 7.184 0.01 3 125 13 13 PHE HZ H 6.926 0.01 1 126 13 13 PHE C C 176.432 0.40 1 127 13 13 PHE CA C 61.150 0.40 1 128 13 13 PHE CB C 39.520 0.40 1 129 13 13 PHE CD1 C 132.462 0.40 3 130 13 13 PHE CE1 C 130.577 0.40 3 131 13 13 PHE CZ C 128.640 0.40 1 132 13 13 PHE N N 119.630 0.40 1 133 14 14 ILE H H 8.191 0.01 1 134 14 14 ILE HA H 3.761 0.01 1 135 14 14 ILE HB H 2.122 0.01 1 136 14 14 ILE HG12 H 1.700 0.01 2 137 14 14 ILE HG13 H 1.337 0.01 2 138 14 14 ILE HG2 H 0.982 0.01 1 139 14 14 ILE HD1 H 0.838 0.01 1 140 14 14 ILE C C 177.089 0.40 1 141 14 14 ILE CA C 63.030 0.40 1 142 14 14 ILE CB C 36.740 0.40 1 143 14 14 ILE CG1 C 26.527 0.40 1 144 14 14 ILE CG2 C 18.715 0.40 1 145 14 14 ILE CD1 C 12.778 0.40 1 146 14 14 ILE N N 114.180 0.40 1 147 15 15 ASP H H 7.478 0.01 1 148 15 15 ASP HA H 4.716 0.01 1 149 15 15 ASP HB2 H 2.921 0.01 2 150 15 15 ASP HB3 H 2.677 0.01 2 151 15 15 ASP C C 174.697 0.40 1 152 15 15 ASP CA C 54.080 0.40 1 153 15 15 ASP CB C 40.810 0.40 1 154 15 15 ASP N N 120.260 0.40 1 155 16 16 LEU H H 7.226 0.01 1 156 16 16 LEU HA H 4.067 0.01 1 157 16 16 LEU HB2 H 1.658 0.01 2 158 16 16 LEU HB3 H 1.249 0.01 2 159 16 16 LEU HG H 2.459 0.01 1 160 16 16 LEU HD1 H 0.854 0.01 2 161 16 16 LEU HD2 H 0.815 0.01 2 162 16 16 LEU C C 176.710 0.40 1 163 16 16 LEU CA C 55.028 0.40 1 164 16 16 LEU CB C 43.370 0.40 1 165 16 16 LEU CG C 25.827 0.40 1 166 16 16 LEU CD1 C 24.531 0.40 2 167 16 16 LEU CD2 C 27.000 0.40 2 168 16 16 LEU N N 122.985 0.40 1 169 17 17 ASN H H 7.265 0.01 1 170 17 17 ASN HA H 4.634 0.01 1 171 17 17 ASN HB2 H 2.858 0.01 2 172 17 17 ASN HB3 H 2.411 0.01 2 173 17 17 ASN HD21 H 8.247 0.01 2 174 17 17 ASN HD22 H 7.477 0.01 2 175 17 17 ASN CA C 52.048 0.40 1 176 17 17 ASN CB C 39.480 0.40 1 177 17 17 ASN N N 119.620 0.40 1 178 17 17 ASN ND2 N 114.654 0.40 1 179 18 18 PRO HA H 4.137 0.01 1 180 18 18 PRO HB2 H 2.425 0.01 2 181 18 18 PRO HB3 H 1.925 0.01 2 182 18 18 PRO HG2 H 2.027 0.01 2 183 18 18 PRO HG3 H 2.098 0.01 2 184 18 18 PRO HD2 H 3.943 0.01 2 185 18 18 PRO HD3 H 3.753 0.01 2 186 18 18 PRO C C 179.247 0.40 1 187 18 18 PRO CA C 65.370 0.40 1 188 18 18 PRO CB C 32.610 0.40 1 189 18 18 PRO CG C 27.671 0.40 1 190 18 18 PRO CD C 51.267 0.40 1 191 19 19 LYS H H 8.445 0.01 1 192 19 19 LYS HA H 3.856 0.01 1 193 19 19 LYS HB2 H 1.717 0.01 2 194 19 19 LYS HB3 H 1.258 0.01 2 195 19 19 LYS HG2 H 1.197 0.01 2 196 19 19 LYS HG3 H 1.616 0.01 2 197 19 19 LYS HD2 H 1.601 0.01 2 198 19 19 LYS HD3 H 1.472 0.01 2 199 19 19 LYS HE2 H 3.084 0.01 2 200 19 19 LYS C C 176.995 0.40 1 201 19 19 LYS CA C 59.080 0.40 1 202 19 19 LYS CB C 34.940 0.40 1 203 19 19 LYS CG C 26.430 0.40 1 204 19 19 LYS CD C 30.364 0.40 1 205 19 19 LYS CE C 42.174 0.40 1 206 19 19 LYS N N 116.450 0.40 1 207 20 20 ALA H H 8.400 0.01 1 208 20 20 ALA HA H 4.255 0.01 1 209 20 20 ALA HB H 1.462 0.01 1 210 20 20 ALA C C 177.511 0.40 1 211 20 20 ALA CA C 51.640 0.40 1 212 20 20 ALA CB C 21.660 0.40 1 213 20 20 ALA N N 116.170 0.40 1 214 21 21 MET H H 7.206 0.01 1 215 21 21 MET HA H 3.645 0.01 1 216 21 21 MET HB2 H 1.841 0.01 2 217 21 21 MET HB3 H 1.928 0.01 2 218 21 21 MET HG2 H 2.335 0.01 2 219 21 21 MET HG3 H 1.740 0.01 2 220 21 21 MET HE H 1.786 0.01 1 221 21 21 MET C C 177.511 0.40 1 222 21 21 MET CA C 61.418 0.40 1 223 21 21 MET CB C 33.220 0.40 1 224 21 21 MET CG C 33.778 0.40 1 225 21 21 MET CE C 18.028 0.40 1 226 21 21 MET N N 117.850 0.40 1 227 22 22 THR H H 8.695 0.01 1 228 22 22 THR HA H 4.115 0.01 1 229 22 22 THR HB H 4.424 0.01 1 230 22 22 THR HG2 H 0.973 0.01 1 231 22 22 THR CA C 69.550 0.40 1 232 22 22 THR CB C 65.700 0.40 1 233 22 22 THR CG2 C 22.355 0.40 1 234 22 22 THR N N 114.690 0.40 1 235 23 23 PRO HA H 3.550 0.01 1 236 23 23 PRO HB2 H 2.120 0.01 2 237 23 23 PRO HB3 H 1.627 0.01 2 238 23 23 PRO HG2 H 1.604 0.01 2 239 23 23 PRO HG3 H 2.131 0.01 2 240 23 23 PRO HD2 H 3.203 0.01 2 241 23 23 PRO HD3 H 3.574 0.01 2 242 23 23 PRO C C 178.637 0.40 1 243 23 23 PRO CA C 65.770 0.40 1 244 23 23 PRO CB C 31.182 0.40 1 245 23 23 PRO CG C 27.990 0.40 1 246 23 23 PRO CD C 48.953 0.40 1 247 24 24 VAL H H 7.441 0.01 1 248 24 24 VAL HA H 3.675 0.01 1 249 24 24 VAL HB H 2.258 0.01 1 250 24 24 VAL HG1 H 1.236 0.01 2 251 24 24 VAL HG2 H 1.111 0.01 2 252 24 24 VAL C C 177.464 0.40 1 253 24 24 VAL CA C 67.490 0.40 1 254 24 24 VAL CB C 31.970 0.40 1 255 24 24 VAL CG1 C 24.690 0.40 2 256 24 24 VAL CG2 C 22.747 0.40 2 257 24 24 VAL N N 115.820 0.40 1 258 25 25 ALA H H 8.805 0.01 1 259 25 25 ALA HA H 3.783 0.01 1 260 25 25 ALA HB H 1.479 0.01 1 261 25 25 ALA C C 178.497 0.40 1 262 25 25 ALA CA C 55.620 0.40 1 263 25 25 ALA CB C 18.852 0.40 1 264 25 25 ALA N N 122.670 0.40 1 265 26 26 TRP H H 9.181 0.01 1 266 26 26 TRP HA H 3.709 0.01 1 267 26 26 TRP HB2 H 2.787 0.01 2 268 26 26 TRP HB3 H 3.107 0.01 2 269 26 26 TRP HD1 H 6.774 0.01 1 270 26 26 TRP HE1 H 9.937 0.01 1 271 26 26 TRP HE3 H 8.435 0.01 1 272 26 26 TRP HZ2 H 7.176 0.01 1 273 26 26 TRP HZ3 H 7.536 0.01 1 274 26 26 TRP HH2 H 6.878 0.01 1 275 26 26 TRP C C 178.309 0.40 1 276 26 26 TRP CA C 63.940 0.40 1 277 26 26 TRP CB C 29.740 0.40 1 278 26 26 TRP CD1 C 126.005 0.40 1 279 26 26 TRP CE3 C 135.204 0.40 1 280 26 26 TRP CZ2 C 118.818 0.40 1 281 26 26 TRP CZ3 C 120.921 0.40 1 282 26 26 TRP CH2 C 123.138 0.40 1 283 26 26 TRP N N 118.270 0.40 1 284 26 26 TRP NE1 N 130.316 0.40 1 285 27 27 TRP H H 8.527 0.01 1 286 27 27 TRP HA H 4.118 0.01 1 287 27 27 TRP HB2 H 3.819 0.01 2 288 27 27 TRP HB3 H 3.441 0.01 2 289 27 27 TRP HD1 H 7.101 0.01 1 290 27 27 TRP HE1 H 9.581 0.01 1 291 27 27 TRP HZ2 H 7.172 0.01 1 292 27 27 TRP C C 177.511 0.40 1 293 27 27 TRP CA C 60.588 0.40 1 294 27 27 TRP CB C 30.021 0.40 1 295 27 27 TRP CD1 C 126.394 0.40 1 296 27 27 TRP CZ2 C 118.806 0.40 1 297 27 27 TRP N N 119.740 0.40 1 298 27 27 TRP NE1 N 127.620 0.40 1 299 28 28 MET H H 7.756 0.01 1 300 28 28 MET HA H 3.618 0.01 1 301 28 28 MET HB2 H 1.944 0.01 2 302 28 28 MET HB3 H 1.543 0.01 2 303 28 28 MET HG2 H 1.437 0.01 2 304 28 28 MET HG3 H 0.875 0.01 2 305 28 28 MET HE H 1.431 0.01 1 306 28 28 MET C C 177.587 0.40 1 307 28 28 MET CA C 58.540 0.40 1 308 28 28 MET CB C 29.392 0.40 1 309 28 28 MET CG C 30.684 0.40 1 310 28 28 MET CE C 17.028 0.40 1 311 28 28 MET N N 119.130 0.40 1 312 29 29 LEU H H 7.838 0.01 1 313 29 29 LEU HA H 3.559 0.01 1 314 29 29 LEU HB2 H 1.458 0.01 2 315 29 29 LEU HB3 H 0.667 0.01 2 316 29 29 LEU HG H 0.563 0.01 1 317 29 29 LEU HD1 H 0.616 0.01 2 318 29 29 LEU C C 179.417 0.40 1 319 29 29 LEU CA C 57.043 0.40 1 320 29 29 LEU CB C 42.676 0.40 1 321 29 29 LEU CG C 25.599 0.40 1 322 29 29 LEU CD1 C 22.243 0.40 2 323 29 29 LEU N N 117.820 0.40 1 324 30 30 HIS H H 7.757 0.01 1 325 30 30 HIS HA H 4.059 0.01 1 326 30 30 HIS HB2 H 1.367 0.01 2 327 30 30 HIS HD2 H 7.145 0.01 1 328 30 30 HIS HE1 H 8.437 0.01 1 329 30 30 HIS C C 176.289 0.40 1 330 30 30 HIS CA C 56.030 0.40 1 331 30 30 HIS CB C 29.216 0.40 1 332 30 30 HIS CD2 C 113.056 0.40 1 333 30 30 HIS CE1 C 135.210 0.40 1 334 30 30 HIS N N 113.790 0.40 1 335 31 31 GLU H H 8.916 0.01 1 336 31 31 GLU HA H 4.450 0.01 1 337 31 31 GLU HB2 H 2.257 0.01 2 338 31 31 GLU HB3 H 2.037 0.01 2 339 31 31 GLU HG2 H 2.495 0.01 2 340 31 31 GLU HG3 H 2.352 0.01 2 341 31 31 GLU C C 176.775 0.40 1 342 31 31 GLU CA C 56.160 0.40 1 343 31 31 GLU CB C 28.386 0.40 1 344 31 31 GLU CG C 34.398 0.40 1 345 31 31 GLU N N 125.870 0.40 1 346 32 32 GLU H H 9.330 0.01 1 347 32 32 GLU HA H 3.563 0.01 1 348 32 32 GLU HB2 H 2.270 0.01 2 349 32 32 GLU HG2 H 2.260 0.01 2 350 32 32 GLU C C 174.994 0.40 1 351 32 32 GLU CA C 58.090 0.40 1 352 32 32 GLU CB C 26.783 0.40 1 353 32 32 GLU CG C 36.528 0.40 1 354 32 32 GLU N N 116.185 0.40 1 355 33 33 THR H H 7.620 0.01 1 356 33 33 THR HA H 4.696 0.01 1 357 33 33 THR HB H 4.131 0.01 1 358 33 33 THR HG2 H 0.973 0.01 1 359 33 33 THR C C 173.529 0.40 1 360 33 33 THR CA C 60.129 0.40 1 361 33 33 THR CB C 71.864 0.40 1 362 33 33 THR CG2 C 21.612 0.40 1 363 33 33 THR N N 110.202 0.40 1 364 34 34 VAL H H 8.308 0.01 1 365 34 34 VAL HA H 4.139 0.01 1 366 34 34 VAL HB H 1.927 0.01 1 367 34 34 VAL HG1 H 0.893 0.01 2 368 34 34 VAL HG2 H 0.963 0.01 2 369 34 34 VAL C C 172.579 0.40 1 370 34 34 VAL CA C 63.032 0.40 1 371 34 34 VAL CB C 32.594 0.40 1 372 34 34 VAL CG1 C 21.278 0.40 2 373 34 34 VAL CG2 C 21.528 0.40 2 374 34 34 VAL N N 121.967 0.40 1 375 35 35 TYR H H 8.610 0.01 1 376 35 35 TYR HA H 4.562 0.01 1 377 35 35 TYR HB2 H 2.858 0.01 2 378 35 35 TYR HB3 H 2.767 0.01 2 379 35 35 TYR HD1 H 7.083 0.01 3 380 35 35 TYR HE1 H 6.916 0.01 3 381 35 35 TYR CA C 58.660 0.40 1 382 35 35 TYR CB C 39.520 0.40 1 383 35 35 TYR CD1 C 133.318 0.40 3 384 35 35 TYR CE1 C 118.391 0.40 3 385 35 35 TYR N N 129.550 0.40 1 386 36 36 LYS H H 8.509 0.01 1 387 36 36 LYS HA H 4.411 0.01 1 388 36 36 LYS HB2 H 1.862 0.01 2 389 36 36 LYS HB3 H 1.566 0.01 2 390 36 36 LYS HG2 H 1.372 0.01 2 391 36 36 LYS HG3 H 1.334 0.01 2 392 36 36 LYS HD2 H 1.669 0.01 2 393 36 36 LYS HE2 H 2.955 0.01 2 394 36 36 LYS HE3 H 2.837 0.01 2 395 36 36 LYS CA C 55.626 0.40 1 396 36 36 LYS CB C 32.790 0.40 1 397 36 36 LYS CG C 24.528 0.40 1 398 36 36 LYS CD C 29.040 0.40 1 399 36 36 LYS CE C 42.137 0.40 1 400 36 36 LYS N N 129.360 0.40 1 401 37 37 GLY H H 6.819 0.01 1 402 37 37 GLY HA2 H 4.074 0.01 2 403 37 37 GLY HA3 H 3.766 0.01 2 404 37 37 GLY C C 174.428 0.40 1 405 37 37 GLY CA C 46.427 0.40 1 406 37 37 GLY N N 109.150 0.40 1 407 38 38 GLY H H 8.365 0.01 1 408 38 38 GLY HA2 H 3.891 0.01 2 409 38 38 GLY HA3 H 4.381 0.01 2 410 38 38 GLY C C 174.108 0.40 1 411 38 38 GLY CA C 44.972 0.40 1 412 38 38 GLY N N 110.780 0.40 1 413 39 39 ASP H H 8.476 0.01 1 414 39 39 ASP HA H 4.789 0.01 1 415 39 39 ASP HB2 H 2.859 0.01 2 416 39 39 ASP C C 177.820 0.40 1 417 39 39 ASP CA C 55.340 0.40 1 418 39 39 ASP CB C 41.150 0.40 1 419 39 39 ASP N N 120.800 0.40 1 420 40 40 THR H H 8.132 0.01 1 421 40 40 THR HA H 3.753 0.01 1 422 40 40 THR HB H 3.735 0.01 1 423 40 40 THR HG2 H 0.970 0.01 1 424 40 40 THR C C 175.526 0.40 1 425 40 40 THR CA C 60.300 0.40 1 426 40 40 THR CB C 71.278 0.40 1 427 40 40 THR CG2 C 21.770 0.40 1 428 40 40 THR N N 111.201 0.40 1 429 41 41 VAL H H 8.278 0.01 1 430 41 41 VAL HA H 3.831 0.01 1 431 41 41 VAL HB H 2.019 0.01 1 432 41 41 VAL HG1 H 0.283 0.01 2 433 41 41 VAL HG2 H 0.776 0.01 2 434 41 41 VAL C C 174.100 0.40 1 435 41 41 VAL CA C 63.988 0.40 1 436 41 41 VAL CB C 30.465 0.40 1 437 41 41 VAL CG1 C 21.784 0.40 2 438 41 41 VAL CG2 C 22.148 0.40 2 439 41 41 VAL N N 125.014 0.40 1 440 42 42 THR H H 7.849 0.01 1 441 42 42 THR HA H 4.603 0.01 1 442 42 42 THR HB H 4.230 0.01 1 443 42 42 THR HG2 H 1.118 0.01 1 444 42 42 THR C C 172.978 0.40 1 445 42 42 THR CA C 60.166 0.40 1 446 42 42 THR CB C 70.588 0.40 1 447 42 42 THR CG2 C 20.040 0.40 1 448 42 42 THR N N 121.970 0.40 1 449 43 43 LEU H H 8.310 0.01 1 450 43 43 LEU HA H 5.041 0.01 1 451 43 43 LEU HB2 H 1.965 0.01 2 452 43 43 LEU HB3 H 1.488 0.01 2 453 43 43 LEU HG H 1.964 0.01 1 454 43 43 LEU HD1 H 0.768 0.01 2 455 43 43 LEU HD2 H 0.979 0.01 2 456 43 43 LEU CA C 55.072 0.40 1 457 43 43 LEU CB C 42.661 0.40 1 458 43 43 LEU CG C 27.259 0.40 1 459 43 43 LEU CD1 C 25.031 0.40 2 460 43 43 LEU CD2 C 26.155 0.40 2 461 43 43 LEU N N 122.979 0.40 1 462 44 44 ASN H H 9.542 0.01 1 463 44 44 ASN HA H 5.135 0.01 1 464 44 44 ASN HB2 H 3.065 0.01 2 465 44 44 ASN HB3 H 3.419 0.01 2 466 44 44 ASN HD21 H 7.825 0.01 2 467 44 44 ASN HD22 H 7.089 0.01 2 468 44 44 ASN C C 175.736 0.40 1 469 44 44 ASN CA C 50.814 0.40 1 470 44 44 ASN CB C 40.280 0.40 1 471 44 44 ASN N N 124.579 0.40 1 472 44 44 ASN ND2 N 113.436 0.40 1 473 45 45 GLU H H 8.752 0.01 1 474 45 45 GLU HA H 4.088 0.01 1 475 45 45 GLU HB2 H 2.142 0.01 2 476 45 45 GLU HG2 H 2.451 0.01 2 477 45 45 GLU C C 179.010 0.40 1 478 45 45 GLU CA C 60.349 0.40 1 479 45 45 GLU CB C 28.908 0.40 1 480 45 45 GLU CG C 35.411 0.40 1 481 45 45 GLU N N 118.210 0.40 1 482 46 46 THR H H 8.043 0.01 1 483 46 46 THR HA H 4.114 0.01 1 484 46 46 THR HB H 4.353 0.01 1 485 46 46 THR HG2 H 1.276 0.01 1 486 46 46 THR C C 176.994 0.40 1 487 46 46 THR CA C 66.260 0.40 1 488 46 46 THR CB C 68.270 0.40 1 489 46 46 THR CG2 C 22.237 0.40 1 490 46 46 THR N N 116.430 0.40 1 491 47 47 ASP H H 8.475 0.01 1 492 47 47 ASP HA H 4.344 0.01 1 493 47 47 ASP HB2 H 2.743 0.01 2 494 47 47 ASP HB3 H 3.322 0.01 2 495 47 47 ASP C C 178.914 0.40 1 496 47 47 ASP CA C 58.630 0.40 1 497 47 47 ASP CB C 42.350 0.40 1 498 47 47 ASP N N 124.380 0.40 1 499 48 48 LEU H H 8.082 0.01 1 500 48 48 LEU HA H 4.118 0.01 1 501 48 48 LEU HB2 H 1.960 0.01 2 502 48 48 LEU HB3 H 1.585 0.01 2 503 48 48 LEU HG H 1.860 0.01 1 504 48 48 LEU HD1 H 0.928 0.01 2 505 48 48 LEU HD2 H 0.949 0.01 2 506 48 48 LEU C C 175.839 0.40 1 507 48 48 LEU CA C 57.432 0.40 1 508 48 48 LEU CB C 41.430 0.40 1 509 48 48 LEU CG C 26.850 0.40 1 510 48 48 LEU CD1 C 25.329 0.40 2 511 48 48 LEU CD2 C 22.934 0.40 2 512 48 48 LEU N N 116.889 0.40 1 513 49 49 THR H H 7.743 0.01 1 514 49 49 THR HA H 4.310 0.01 1 515 49 49 THR HB H 4.372 0.01 1 516 49 49 THR HG2 H 1.334 0.01 1 517 49 49 THR C C 177.306 0.40 1 518 49 49 THR CA C 64.520 0.40 1 519 49 49 THR CB C 69.525 0.40 1 520 49 49 THR CG2 C 21.766 0.40 1 521 49 49 THR N N 112.550 0.40 1 522 50 50 GLN H H 8.519 0.01 1 523 50 50 GLN HA H 4.344 0.01 1 524 50 50 GLN HB2 H 2.119 0.01 2 525 50 50 GLN HB3 H 1.961 0.01 2 526 50 50 GLN HG2 H 2.490 0.01 2 527 50 50 GLN HG3 H 2.450 0.01 2 528 50 50 GLN HE21 H 6.803 0.01 2 529 50 50 GLN HE22 H 7.377 0.01 2 530 50 50 GLN C C 178.308 0.40 1 531 50 50 GLN CA C 58.630 0.40 1 532 50 50 GLN CB C 30.850 0.40 1 533 50 50 GLN CG C 34.535 0.40 1 534 50 50 GLN N N 121.570 0.40 1 535 50 50 GLN NE2 N 111.607 0.40 1 536 51 51 ILE H H 8.663 0.01 1 537 51 51 ILE HA H 3.573 0.01 1 538 51 51 ILE HB H 2.070 0.01 1 539 51 51 ILE HG12 H 1.992 0.01 2 540 51 51 ILE HG2 H 0.902 0.01 1 541 51 51 ILE HD1 H 1.018 0.01 1 542 51 51 ILE CA C 69.155 0.40 1 543 51 51 ILE CB C 35.659 0.40 1 544 51 51 ILE CG1 C 31.321 0.40 1 545 51 51 ILE CG2 C 16.653 0.40 1 546 51 51 ILE CD1 C 14.435 0.40 1 547 51 51 ILE N N 120.320 0.40 1 548 52 52 PRO HA H 4.301 0.01 1 549 52 52 PRO HB2 H 2.435 0.01 2 550 52 52 PRO HB3 H 1.847 0.01 2 551 52 52 PRO HG2 H 2.210 0.01 2 552 52 52 PRO HG3 H 2.022 0.01 2 553 52 52 PRO HD2 H 3.561 0.01 2 554 52 52 PRO C C 179.686 0.40 1 555 52 52 PRO CA C 66.190 0.40 1 556 52 52 PRO CB C 31.270 0.40 1 557 52 52 PRO CG C 28.420 0.40 1 558 52 52 PRO CD C 50.108 0.40 1 559 53 53 LYS H H 7.016 0.01 1 560 53 53 LYS HA H 4.231 0.01 1 561 53 53 LYS HB2 H 2.094 0.01 2 562 53 53 LYS HB3 H 2.418 0.01 2 563 53 53 LYS HG2 H 1.588 0.01 2 564 53 53 LYS HG3 H 1.824 0.01 2 565 53 53 LYS HD2 H 1.808 0.01 2 566 53 53 LYS HE2 H 3.062 0.01 2 567 53 53 LYS C C 179.475 0.40 1 568 53 53 LYS CA C 59.017 0.40 1 569 53 53 LYS CB C 31.796 0.40 1 570 53 53 LYS CG C 25.484 0.40 1 571 53 53 LYS CD C 29.313 0.40 1 572 53 53 LYS CE C 42.286 0.40 1 573 53 53 LYS N N 116.520 0.40 1 574 54 54 VAL H H 8.068 0.01 1 575 54 54 VAL HA H 3.022 0.01 1 576 54 54 VAL HB H 2.027 0.01 1 577 54 54 VAL HG1 H -0.314 0.01 2 578 54 54 VAL HG2 H 0.094 0.01 2 579 54 54 VAL C C 177.692 0.40 1 580 54 54 VAL CA C 65.860 0.40 1 581 54 54 VAL CB C 30.623 0.40 1 582 54 54 VAL CG1 C 21.271 0.40 2 583 54 54 VAL CG2 C 22.528 0.40 2 584 54 54 VAL N N 125.220 0.40 1 585 55 55 ILE H H 7.589 0.01 1 586 55 55 ILE HA H 3.641 0.01 1 587 55 55 ILE HB H 1.988 0.01 1 588 55 55 ILE HG12 H 1.881 0.01 2 589 55 55 ILE HG13 H 1.142 0.01 2 590 55 55 ILE HG2 H 0.960 0.01 1 591 55 55 ILE HD1 H 0.944 0.01 1 592 55 55 ILE C C 177.515 0.40 1 593 55 55 ILE CA C 66.896 0.40 1 594 55 55 ILE CB C 38.500 0.40 1 595 55 55 ILE CG1 C 30.054 0.40 1 596 55 55 ILE CG2 C 17.299 0.40 1 597 55 55 ILE CD1 C 14.306 0.40 1 598 55 55 ILE N N 119.943 0.40 1 599 56 56 GLU H H 7.794 0.01 1 600 56 56 GLU HA H 4.010 0.01 1 601 56 56 GLU HB2 H 2.149 0.01 2 602 56 56 GLU HG2 H 2.454 0.01 2 603 56 56 GLU HG3 H 2.399 0.01 2 604 56 56 GLU C C 178.518 0.40 1 605 56 56 GLU CA C 59.603 0.40 1 606 56 56 GLU CB C 29.776 0.40 1 607 56 56 GLU CG C 35.472 0.40 1 608 56 56 GLU N N 118.310 0.40 1 609 57 57 TYR H H 8.495 0.01 1 610 57 57 TYR HA H 4.239 0.01 1 611 57 57 TYR HB2 H 3.478 0.01 2 612 57 57 TYR HB3 H 3.426 0.01 2 613 57 57 TYR HD1 H 7.214 0.01 3 614 57 57 TYR HE1 H 6.624 0.01 3 615 57 57 TYR C C 178.919 0.40 1 616 57 57 TYR CA C 61.600 0.40 1 617 57 57 TYR CB C 39.060 0.40 1 618 57 57 TYR CD1 C 133.708 0.40 3 619 57 57 TYR CE1 C 117.887 0.40 3 620 57 57 TYR N N 120.510 0.40 1 621 58 58 CYS H H 8.672 0.01 1 622 58 58 CYS HA H 4.685 0.01 1 623 58 58 CYS HB2 H 2.970 0.01 2 624 58 58 CYS HB3 H 3.230 0.01 2 625 58 58 CYS C C 177.217 0.40 1 626 58 58 CYS CA C 52.020 0.40 1 627 58 58 CYS CB C 31.667 0.40 1 628 58 58 CYS N N 117.760 0.40 1 629 59 59 LYS H H 8.481 0.01 1 630 59 59 LYS HA H 4.008 0.01 1 631 59 59 LYS HB2 H 1.952 0.01 2 632 59 59 LYS HB3 H 1.859 0.01 2 633 59 59 LYS HG2 H 1.667 0.01 2 634 59 59 LYS HD2 H 1.782 0.01 2 635 59 59 LYS HD3 H 1.408 0.01 2 636 59 59 LYS HE2 H 2.936 0.01 2 637 59 59 LYS C C 179.247 0.40 1 638 59 59 LYS CA C 59.790 0.40 1 639 59 59 LYS CB C 32.800 0.40 1 640 59 59 LYS CG C 29.564 0.40 1 641 59 59 LYS CD C 26.520 0.40 1 642 59 59 LYS CE C 42.040 0.40 1 643 59 59 LYS N N 120.550 0.40 1 644 60 60 LYS H H 7.455 0.01 1 645 60 60 LYS HA H 4.166 0.01 1 646 60 60 LYS HB2 H 1.851 0.01 2 647 60 60 LYS HB3 H 1.785 0.01 2 648 60 60 LYS HG2 H 1.598 0.01 2 649 60 60 LYS HG3 H 1.457 0.01 2 650 60 60 LYS HD2 H 1.686 0.01 2 651 60 60 LYS HE2 H 3.011 0.01 2 652 60 60 LYS C C 176.432 0.40 1 653 60 60 LYS CA C 57.260 0.40 1 654 60 60 LYS CB C 33.760 0.40 1 655 60 60 LYS CG C 25.655 0.40 1 656 60 60 LYS CD C 29.298 0.40 1 657 60 60 LYS CE C 42.273 0.40 1 658 60 60 LYS N N 116.830 0.40 1 659 61 61 ASN H H 7.368 0.01 1 660 61 61 ASN HA H 4.686 0.01 1 661 61 61 ASN HB2 H 2.048 0.01 2 662 61 61 ASN HD21 H 7.204 0.01 2 663 61 61 ASN HD22 H 6.756 0.01 2 664 61 61 ASN CA C 51.300 0.40 1 665 61 61 ASN CB C 40.208 0.40 1 666 61 61 ASN N N 117.140 0.40 1 667 61 61 ASN ND2 N 120.545 0.40 1 668 62 62 PRO HA H 4.227 0.01 1 669 62 62 PRO HB2 H 2.212 0.01 2 670 62 62 PRO HB3 H 2.044 0.01 2 671 62 62 PRO HG2 H 2.022 0.01 2 672 62 62 PRO HD2 H 3.492 0.01 2 673 62 62 PRO HD3 H 3.320 0.01 2 674 62 62 PRO C C 177.511 0.40 1 675 62 62 PRO CA C 65.430 0.40 1 676 62 62 PRO CB C 31.800 0.40 1 677 62 62 PRO CG C 27.710 0.40 1 678 62 62 PRO CD C 50.149 0.40 1 679 63 63 GLN H H 8.578 0.01 1 680 63 63 GLN HA H 4.450 0.01 1 681 63 63 GLN HB2 H 2.040 0.01 2 682 63 63 GLN HB3 H 2.258 0.01 2 683 63 63 GLN HG2 H 2.317 0.01 2 684 63 63 GLN HE21 H 7.032 0.01 2 685 63 63 GLN HE22 H 7.601 0.01 2 686 63 63 GLN C C 177.766 0.40 1 687 63 63 GLN CA C 56.200 0.40 1 688 63 63 GLN CB C 28.200 0.40 1 689 63 63 GLN CG C 35.252 0.40 1 690 63 63 GLN N N 114.045 0.40 1 691 63 63 GLN NE2 N 113.029 0.40 1 692 64 64 LYS H H 7.628 0.01 1 693 64 64 LYS HA H 4.452 0.01 1 694 64 64 LYS HB2 H 1.817 0.01 2 695 64 64 LYS HB3 H 1.934 0.01 2 696 64 64 LYS HG2 H 1.457 0.01 2 697 64 64 LYS HG3 H 1.385 0.01 2 698 64 64 LYS HD2 H 1.583 0.01 2 699 64 64 LYS HE2 H 3.034 0.01 2 700 64 64 LYS C C 176.151 0.40 1 701 64 64 LYS CA C 55.660 0.40 1 702 64 64 LYS CB C 33.500 0.40 1 703 64 64 LYS CG C 26.278 0.40 1 704 64 64 LYS CD C 29.396 0.40 1 705 64 64 LYS CE C 42.273 0.40 1 706 64 64 LYS N N 119.960 0.40 1 707 65 65 ASN H H 8.936 0.01 1 708 65 65 ASN HA H 4.807 0.01 1 709 65 65 ASN HB2 H 3.482 0.01 2 710 65 65 ASN HB3 H 2.853 0.01 2 711 65 65 ASN HD21 H 7.105 0.01 2 712 65 65 ASN HD22 H 7.358 0.01 2 713 65 65 ASN CA C 54.070 0.40 1 714 65 65 ASN CB C 38.070 0.40 1 715 65 65 ASN N N 120.139 0.40 1 716 65 65 ASN ND2 N 110.795 0.40 1 717 66 66 LEU H H 8.939 0.01 1 718 66 66 LEU HA H 4.165 0.01 1 719 66 66 LEU HB2 H 2.008 0.01 2 720 66 66 LEU HB3 H 1.144 0.01 2 721 66 66 LEU HG H 0.766 0.01 1 722 66 66 LEU HD1 H 0.118 0.01 2 723 66 66 LEU C C 176.948 0.40 1 724 66 66 LEU CA C 59.220 0.40 1 725 66 66 LEU CB C 42.830 0.40 1 726 66 66 LEU CG C 27.156 0.40 1 727 66 66 LEU CD1 C 23.629 0.40 2 728 66 66 LEU N N 129.960 0.40 1 729 67 67 TYR H H 9.409 0.01 1 730 67 67 TYR HA H 4.077 0.01 1 731 67 67 TYR HB2 H 3.190 0.01 2 732 67 67 TYR HB3 H 3.036 0.01 2 733 67 67 TYR HD1 H 7.299 0.01 3 734 67 67 TYR HE1 H 6.766 0.01 3 735 67 67 TYR C C 178.731 0.40 1 736 67 67 TYR CA C 61.277 0.40 1 737 67 67 TYR CB C 36.768 0.40 1 738 67 67 TYR CD1 C 132.655 0.40 3 739 67 67 TYR CE1 C 119.175 0.40 3 740 67 67 TYR N N 115.770 0.40 1 741 68 68 THR H H 8.076 0.01 1 742 68 68 THR HA H 4.268 0.01 1 743 68 68 THR HB H 4.571 0.01 1 744 68 68 THR HG2 H 1.528 0.01 1 745 68 68 THR C C 176.104 0.40 1 746 68 68 THR CA C 64.650 0.40 1 747 68 68 THR CB C 70.268 0.40 1 748 68 68 THR CG2 C 22.570 0.40 1 749 68 68 THR N N 112.470 0.40 1 750 69 69 PHE H H 7.969 0.01 1 751 69 69 PHE HA H 2.811 0.01 1 752 69 69 PHE HB2 H 2.836 0.01 2 753 69 69 PHE HB3 H 2.494 0.01 2 754 69 69 PHE HD1 H 6.457 0.01 3 755 69 69 PHE HD2 H 6.946 0.01 3 756 69 69 PHE HE1 H 7.069 0.01 3 757 69 69 PHE C C 176.290 0.40 1 758 69 69 PHE CA C 61.510 0.40 1 759 69 69 PHE CB C 39.610 0.40 1 760 69 69 PHE CD1 C 131.398 0.40 3 761 69 69 PHE CD2 C 131.593 0.40 3 762 69 69 PHE CE1 C 130.412 0.40 3 763 69 69 PHE N N 123.660 0.40 1 764 70 70 LYS H H 6.957 0.01 1 765 70 70 LYS HA H 3.757 0.01 1 766 70 70 LYS HB2 H 1.792 0.01 2 767 70 70 LYS HB3 H 1.682 0.01 2 768 70 70 LYS HG2 H 1.550 0.01 2 769 70 70 LYS HG3 H 1.332 0.01 2 770 70 70 LYS HD2 H 1.669 0.01 2 771 70 70 LYS HE2 H 2.825 0.01 2 772 70 70 LYS C C 176.269 0.40 1 773 70 70 LYS CA C 57.840 0.40 1 774 70 70 LYS CB C 32.520 0.40 1 775 70 70 LYS CG C 25.532 0.40 1 776 70 70 LYS CD C 29.424 0.40 1 777 70 70 LYS CE C 42.040 0.40 1 778 70 70 LYS N N 113.530 0.40 1 779 71 71 ASN H H 7.488 0.01 1 780 71 71 ASN HA H 4.652 0.01 1 781 71 71 ASN HB2 H 2.851 0.01 2 782 71 71 ASN HB3 H 2.665 0.01 2 783 71 71 ASN HD21 H 7.559 0.01 2 784 71 71 ASN HD22 H 6.881 0.01 2 785 71 71 ASN C C 175.155 0.40 1 786 71 71 ASN CA C 53.273 0.40 1 787 71 71 ASN CB C 38.870 0.40 1 788 71 71 ASN N N 117.360 0.40 1 789 71 71 ASN ND2 N 112.299 0.40 1 790 72 72 GLN H H 7.611 0.01 1 791 72 72 GLN HA H 4.202 0.01 1 792 72 72 GLN HB2 H 1.979 0.01 2 793 72 72 GLN HB3 H 1.737 0.01 2 794 72 72 GLN HG2 H 2.087 0.01 2 795 72 72 GLN HE21 H 6.955 0.01 2 796 72 72 GLN HE22 H 6.466 0.01 2 797 72 72 GLN C C 179.467 0.40 1 798 72 72 GLN CA C 56.160 0.40 1 799 72 72 GLN CB C 29.460 0.40 1 800 72 72 GLN CG C 33.818 0.40 1 801 72 72 GLN N N 119.610 0.40 1 802 72 72 GLN NE2 N 113.436 0.40 1 803 73 73 ALA H H 8.072 0.01 1 804 73 73 ALA HA H 4.198 0.01 1 805 73 73 ALA HB H 1.248 0.01 1 806 73 73 ALA C C 177.907 0.40 1 807 73 73 ALA CA C 52.761 0.40 1 808 73 73 ALA CB C 19.028 0.40 1 809 73 73 ALA N N 125.130 0.40 1 810 74 74 SER H H 8.114 0.01 1 811 74 74 SER HA H 4.344 0.01 1 812 74 74 SER HB2 H 3.852 0.01 2 813 74 74 SER HB3 H 3.802 0.01 2 814 74 74 SER C C 174.562 0.40 1 815 74 74 SER CA C 58.640 0.40 1 816 74 74 SER CB C 63.660 0.40 1 817 74 74 SER N N 115.100 0.40 1 818 75 75 ASN H H 8.283 0.01 1 819 75 75 ASN HA H 4.698 0.01 1 820 75 75 ASN HB2 H 2.794 0.01 2 821 75 75 ASN HB3 H 2.699 0.01 2 822 75 75 ASN HD21 H 6.797 0.01 2 823 75 75 ASN HD22 H 7.506 0.01 2 824 75 75 ASN C C 174.790 0.40 1 825 75 75 ASN CA C 53.340 0.40 1 826 75 75 ASN CB C 38.980 0.40 1 827 75 75 ASN N N 120.950 0.40 1 828 75 75 ASN ND2 N 113.436 0.40 1 829 76 76 ASP H H 8.201 0.01 1 830 76 76 ASP HA H 4.603 0.01 1 831 76 76 ASP HB2 H 2.715 0.01 2 832 76 76 ASP HB3 H 2.581 0.01 2 833 76 76 ASP C C 175.588 0.40 1 834 76 76 ASP CA C 53.940 0.40 1 835 76 76 ASP CB C 40.510 0.40 1 836 76 76 ASP N N 120.550 0.40 1 837 77 77 LEU H H 8.021 0.01 1 838 77 77 LEU HA H 4.600 0.01 1 839 77 77 LEU HB2 H 1.624 0.01 2 840 77 77 LEU HB3 H 1.542 0.01 2 841 77 77 LEU HG H 1.639 0.01 1 842 77 77 LEU HD1 H 0.925 0.01 2 843 77 77 LEU HD2 H 0.892 0.01 2 844 77 77 LEU CA C 52.980 0.40 1 845 77 77 LEU CB C 41.850 0.40 1 846 77 77 LEU CG C 26.983 0.40 1 847 77 77 LEU CD1 C 25.249 0.40 2 848 77 77 LEU CD2 C 23.381 0.40 2 849 77 77 LEU N N 123.780 0.40 1 850 78 78 PRO HA H 4.417 0.01 1 851 78 78 PRO HB2 H 2.252 0.01 2 852 78 78 PRO HB3 H 1.969 0.01 2 853 78 78 PRO HG2 H 2.002 0.01 2 854 78 78 PRO HD2 H 3.794 0.01 2 855 78 78 PRO HD3 H 3.640 0.01 2 856 78 78 PRO C C 176.058 0.40 1 857 78 78 PRO CA C 63.260 0.40 1 858 78 78 PRO CB C 31.956 0.40 1 859 78 78 PRO CG C 27.314 0.40 1 860 78 78 PRO CD C 50.602 0.40 1 861 79 79 ASN H H 7.988 0.01 1 862 79 79 ASN HA H 4.437 0.01 1 863 79 79 ASN HB2 H 2.727 0.01 2 864 79 79 ASN HB3 H 2.673 0.01 2 865 79 79 ASN CA C 54.780 0.40 1 866 79 79 ASN CB C 40.530 0.40 1 867 79 79 ASN N N 124.600 0.40 1 stop_ save_