data_19012 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of hypothetical protein BT_0846 from Bacteroides thetaiotaomicron VPI-5482 (NP_809759.1) ; _BMRB_accession_number 19012 _BMRB_flat_file_name bmr19012.str _Entry_type original _Submission_date 2013-02-07 _Accession_date 2013-02-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR structure of hypothetical protein BT_0846 from Bacteroides thetaiotaomicron VPI-5482 (NP_809759.1)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 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" 579 "13C chemical shifts" 329 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-21 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19033 'SH3 domain of human RAS GAP 1' 19034 'third RNA Recognition Motif (RRM) of U2 small nuclear ribonucleoprotein auxiliary factor (U2AF) 2' stop_ _Original_release_date 2013-03-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of hypothetical protein BT_0846 from Bacteroides thetaiotaomicron VPI-5482 (NP_809759.1)' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 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 'hypothetical protein BT_0846' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hypothetical protein BT_0846' $BT_0846 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_BT_0846 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BT_0846 _Molecular_mass 11242.420 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GEDWTELNSNNIIGYWSTGI EGTHKLLSFDEDGTGSFGIY SNATPISFQMFDYKIEEGRI YIYDVYPDEKTPYYLDCKIS GTTLKVETGSEAGTYKKQK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 GLU 3 3 ASP 4 4 TRP 5 5 THR 6 6 GLU 7 7 LEU 8 8 ASN 9 9 SER 10 10 ASN 11 11 ASN 12 12 ILE 13 13 ILE 14 14 GLY 15 15 TYR 16 16 TRP 17 17 SER 18 18 THR 19 19 GLY 20 20 ILE 21 21 GLU 22 22 GLY 23 23 THR 24 24 HIS 25 25 LYS 26 26 LEU 27 27 LEU 28 28 SER 29 29 PHE 30 30 ASP 31 31 GLU 32 32 ASP 33 33 GLY 34 34 THR 35 35 GLY 36 36 SER 37 37 PHE 38 38 GLY 39 39 ILE 40 40 TYR 41 41 SER 42 42 ASN 43 43 ALA 44 44 THR 45 45 PRO 46 46 ILE 47 47 SER 48 48 PHE 49 49 GLN 50 50 MET 51 51 PHE 52 52 ASP 53 53 TYR 54 54 LYS 55 55 ILE 56 56 GLU 57 57 GLU 58 58 GLY 59 59 ARG 60 60 ILE 61 61 TYR 62 62 ILE 63 63 TYR 64 64 ASP 65 65 VAL 66 66 TYR 67 67 PRO 68 68 ASP 69 69 GLU 70 70 LYS 71 71 THR 72 72 PRO 73 73 TYR 74 74 TYR 75 75 LEU 76 76 ASP 77 77 CYS 78 78 LYS 79 79 ILE 80 80 SER 81 81 GLY 82 82 THR 83 83 THR 84 84 LEU 85 85 LYS 86 86 VAL 87 87 GLU 88 88 THR 89 89 GLY 90 90 SER 91 91 GLU 92 92 ALA 93 93 GLY 94 94 THR 95 95 TYR 96 96 LYS 97 97 LYS 98 98 GLN 99 99 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2M4L "Nmr Structure Of The Protein Bt_0846 From Bacteroides Thetaiotaomicron Vpi-5482 (np_809759.1)" 100.00 99 100.00 100.00 2.96e-64 EMBL CUO58639 "Uncharacterised protein [Bacteroides thetaiotaomicron]" 98.99 119 98.98 100.00 3.27e-63 GB AAO75953 "hypothetical protein BT_0846 [Bacteroides thetaiotaomicron VPI-5482]" 98.99 119 100.00 100.00 8.66e-64 GB ALJ42023 "hypothetical protein Btheta7330_02475 [Bacteroides thetaiotaomicron]" 98.99 119 100.00 100.00 8.66e-64 REF NP_809759 "hypothetical protein BT_0846 [Bacteroides thetaiotaomicron VPI-5482]" 98.99 119 100.00 100.00 8.66e-64 REF WP_011107485 "hypothetical protein [Bacteroides thetaiotaomicron]" 98.99 119 100.00 100.00 8.66e-64 REF WP_055268830 "hypothetical protein [Bacteroides thetaiotaomicron]" 98.99 119 98.98 100.00 3.27e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BT_0846 'CFB group bacteria' 818 Bacteria . Bacteroides . 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 $BT_0846 'recombinant technology' . Escherichia coli Bl21 SpeedET 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 $BT_0846 1.2 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_jUNIO _Saveframe_category software _Name jUNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' 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_ ######################### # 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_4D-HACANH-APSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 4D-HACANH-APSY _Sample_label $sample_1 save_ save_5D-HACACONH-APSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 5D-HACACONH-APSY _Sample_label $sample_1 save_ save_5D-CBCACONH-APSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 5D-CBCACONH-APSY _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.798 . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 4D-HACANH-APSY 5D-HACACONH-APSY 5D-CBCACONH-APSY '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'hypothetical protein BT_0846' _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 GLY HA2 H 3.744 0.006 2 2 1 1 GLY HA3 H 3.744 0.006 2 3 1 1 GLY CA C 40.808 0.162 1 4 2 2 GLU H H 8.212 0.006 1 5 2 2 GLU HA H 4.009 0.006 1 6 2 2 GLU HB2 H 1.332 0.006 2 7 2 2 GLU HB3 H 1.353 0.006 2 8 2 2 GLU CA C 53.190 0.162 1 9 2 2 GLU CB C 27.574 0.162 1 10 2 2 GLU N N 119.968 0.121 1 11 3 3 ASP H H 8.209 0.006 1 12 3 3 ASP HA H 4.509 0.006 1 13 3 3 ASP HB2 H 2.516 0.006 2 14 3 3 ASP HB3 H 2.371 0.006 2 15 3 3 ASP CA C 50.691 0.162 1 16 3 3 ASP CB C 38.121 0.162 1 17 3 3 ASP N N 122.057 0.121 1 18 4 4 TRP H H 7.614 0.006 1 19 4 4 TRP HA H 4.749 0.006 1 20 4 4 TRP HB2 H 3.336 0.006 2 21 4 4 TRP HB3 H 2.983 0.006 2 22 4 4 TRP HD1 H 7.264 0.006 1 23 4 4 TRP HE1 H 10.080 0.006 1 24 4 4 TRP HE3 H 7.281 0.006 1 25 4 4 TRP HZ2 H 7.387 0.006 1 26 4 4 TRP HZ3 H 6.713 0.006 1 27 4 4 TRP HH2 H 6.966 0.006 1 28 4 4 TRP CA C 53.792 0.162 1 29 4 4 TRP CB C 27.994 0.162 1 30 4 4 TRP CD1 C 125.937 0.162 1 31 4 4 TRP CE3 C 119.044 0.162 1 32 4 4 TRP CZ2 C 112.069 0.162 1 33 4 4 TRP CZ3 C 119.054 0.162 1 34 4 4 TRP CH2 C 121.731 0.162 1 35 4 4 TRP N N 121.397 0.121 1 36 4 4 TRP NE1 N 129.070 0.121 1 37 5 5 THR H H 9.387 0.006 1 38 5 5 THR HA H 4.733 0.006 1 39 5 5 THR HB H 4.127 0.006 1 40 5 5 THR HG2 H 1.129 0.006 1 41 5 5 THR CA C 57.170 0.162 1 42 5 5 THR CB C 68.444 0.162 1 43 5 5 THR CG2 C 17.426 0.162 1 44 5 5 THR N N 117.669 0.121 1 45 6 6 GLU H H 8.027 0.006 1 46 6 6 GLU HA H 4.283 0.006 1 47 6 6 GLU HB2 H 1.931 0.006 2 48 6 6 GLU HB3 H 1.931 0.006 2 49 6 6 GLU HG2 H 2.265 0.006 2 50 6 6 GLU HG3 H 2.265 0.006 2 51 6 6 GLU CA C 53.743 0.162 1 52 6 6 GLU CB C 28.184 0.162 1 53 6 6 GLU CG C 33.885 0.162 1 54 6 6 GLU N N 121.359 0.121 1 55 7 7 LEU H H 8.626 0.006 1 56 7 7 LEU HA H 4.217 0.006 1 57 7 7 LEU HB2 H 1.282 0.006 2 58 7 7 LEU HB3 H 1.373 0.006 2 59 7 7 LEU HG H 1.274 0.006 1 60 7 7 LEU HD1 H 0.397 0.006 2 61 7 7 LEU HD2 H 0.533 0.006 2 62 7 7 LEU CA C 52.720 0.162 1 63 7 7 LEU CB C 40.595 0.162 1 64 7 7 LEU CG C 25.025 0.162 1 65 7 7 LEU CD1 C 23.335 0.162 2 66 7 7 LEU CD2 C 22.423 0.162 2 67 7 7 LEU N N 126.701 0.121 1 68 8 8 ASN H H 9.218 0.006 1 69 8 8 ASN HA H 4.611 0.006 1 70 8 8 ASN HB2 H 3.095 0.006 2 71 8 8 ASN HB3 H 2.768 0.006 2 72 8 8 ASN HD21 H 7.654 0.006 1 73 8 8 ASN HD22 H 6.865 0.006 1 74 8 8 ASN CA C 49.652 0.162 1 75 8 8 ASN CB C 38.102 0.162 1 76 8 8 ASN N N 121.528 0.121 1 77 8 8 ASN ND2 N 116.565 0.121 1 78 9 9 SER H H 8.268 0.006 1 79 9 9 SER HA H 4.045 0.006 1 80 9 9 SER HB2 H 3.869 0.006 2 81 9 9 SER HB3 H 3.929 0.006 2 82 9 9 SER CA C 58.381 0.162 1 83 9 9 SER CB C 60.521 0.162 1 84 9 9 SER N N 109.319 0.121 1 85 10 10 ASN H H 8.610 0.006 1 86 10 10 ASN HA H 4.872 0.006 1 87 10 10 ASN HB2 H 2.714 0.006 2 88 10 10 ASN HB3 H 2.714 0.006 2 89 10 10 ASN HD21 H 7.538 0.006 1 90 10 10 ASN HD22 H 6.902 0.006 1 91 10 10 ASN CA C 52.508 0.162 1 92 10 10 ASN CB C 37.905 0.162 1 93 10 10 ASN N N 117.403 0.121 1 94 10 10 ASN ND2 N 113.206 0.121 1 95 11 11 ASN H H 8.614 0.006 1 96 11 11 ASN HA H 4.396 0.006 1 97 11 11 ASN HB2 H 3.051 0.006 2 98 11 11 ASN HB3 H 2.810 0.006 2 99 11 11 ASN HD21 H 6.886 0.006 1 100 11 11 ASN HD22 H 7.130 0.006 1 101 11 11 ASN CA C 51.832 0.162 1 102 11 11 ASN CB C 34.355 0.162 1 103 11 11 ASN N N 119.053 0.121 1 104 11 11 ASN ND2 N 107.374 0.121 1 105 12 12 ILE H H 7.041 0.006 1 106 12 12 ILE HA H 4.185 0.006 1 107 12 12 ILE HB H 1.466 0.006 1 108 12 12 ILE HG12 H 0.287 0.006 2 109 12 12 ILE HG13 H 0.153 0.006 2 110 12 12 ILE HG2 H 0.640 0.006 1 111 12 12 ILE HD1 H -0.155 0.006 1 112 12 12 ILE CA C 55.309 0.162 1 113 12 12 ILE CB C 36.651 0.162 1 114 12 12 ILE CG1 C 25.699 0.162 1 115 12 12 ILE CG2 C 16.365 0.162 1 116 12 12 ILE CD1 C 11.938 0.162 1 117 12 12 ILE N N 117.943 0.121 1 118 13 13 ILE H H 6.635 0.006 1 119 13 13 ILE HA H 3.800 0.006 1 120 13 13 ILE HB H 1.885 0.006 1 121 13 13 ILE HG12 H 1.253 0.006 2 122 13 13 ILE HG13 H 1.724 0.006 2 123 13 13 ILE HG2 H 1.025 0.006 1 124 13 13 ILE HD1 H 0.910 0.006 1 125 13 13 ILE CA C 58.469 0.162 1 126 13 13 ILE CB C 34.584 0.162 1 127 13 13 ILE CG1 C 25.636 0.162 1 128 13 13 ILE CG2 C 14.946 0.162 1 129 13 13 ILE CD1 C 9.697 0.162 1 130 13 13 ILE N N 118.354 0.121 1 131 14 14 GLY H H 8.842 0.006 1 132 14 14 GLY HA2 H 3.719 0.006 2 133 14 14 GLY HA3 H 4.233 0.006 2 134 14 14 GLY CA C 41.496 0.162 1 135 14 14 GLY N N 114.150 0.121 1 136 15 15 TYR H H 8.264 0.006 1 137 15 15 TYR HA H 4.961 0.006 1 138 15 15 TYR HB2 H 2.775 0.006 2 139 15 15 TYR HB3 H 2.775 0.006 2 140 15 15 TYR HD1 H 7.037 0.006 3 141 15 15 TYR HD2 H 7.037 0.006 3 142 15 15 TYR HE1 H 6.769 0.006 3 143 15 15 TYR HE2 H 6.769 0.006 3 144 15 15 TYR CA C 54.499 0.162 1 145 15 15 TYR CB C 38.075 0.162 1 146 15 15 TYR CD1 C 130.346 0.162 3 147 15 15 TYR CD2 C 130.346 0.162 3 148 15 15 TYR CE1 C 115.917 0.162 3 149 15 15 TYR N N 119.014 0.121 1 150 16 16 TRP H H 9.497 0.006 1 151 16 16 TRP HA H 5.175 0.006 1 152 16 16 TRP HB2 H 3.107 0.006 2 153 16 16 TRP HB3 H 3.224 0.006 2 154 16 16 TRP HD1 H 7.083 0.006 1 155 16 16 TRP HE1 H 9.899 0.006 1 156 16 16 TRP HE3 H 7.036 0.006 1 157 16 16 TRP HZ2 H 7.517 0.006 1 158 16 16 TRP HZ3 H 6.698 0.006 1 159 16 16 TRP HH2 H 6.998 0.006 1 160 16 16 TRP CA C 52.970 0.162 1 161 16 16 TRP CB C 28.341 0.162 1 162 16 16 TRP CD1 C 125.600 0.162 1 163 16 16 TRP CE3 C 116.970 0.162 1 164 16 16 TRP CZ2 C 111.977 0.162 1 165 16 16 TRP CZ3 C 120.427 0.162 1 166 16 16 TRP CH2 C 121.564 0.162 1 167 16 16 TRP N N 124.101 0.121 1 168 16 16 TRP NE1 N 127.851 0.121 1 169 17 17 SER H H 9.182 0.006 1 170 17 17 SER HA H 6.272 0.006 1 171 17 17 SER HB2 H 3.837 0.006 2 172 17 17 SER HB3 H 3.837 0.006 2 173 17 17 SER CA C 53.039 0.162 1 174 17 17 SER CB C 63.415 0.162 1 175 17 17 SER N N 115.863 0.121 1 176 18 18 THR H H 8.996 0.006 1 177 18 18 THR HB H 4.491 0.006 1 178 18 18 THR HG2 H 0.397 0.006 1 179 18 18 THR CB C 67.199 0.162 1 180 18 18 THR CG2 C 17.202 0.162 1 181 18 18 THR N N 119.520 0.121 1 182 19 19 GLY H H 8.206 0.006 1 183 19 19 GLY HA2 H 3.842 0.006 2 184 19 19 GLY HA3 H 4.413 0.006 2 185 19 19 GLY CA C 42.615 0.162 1 186 19 19 GLY N N 110.006 0.121 1 187 20 20 ILE H H 7.953 0.006 1 188 20 20 ILE HA H 3.519 0.006 1 189 20 20 ILE HB H 1.667 0.006 1 190 20 20 ILE HG12 H 1.114 0.006 2 191 20 20 ILE HG13 H 0.917 0.006 2 192 20 20 ILE HG2 H 0.657 0.006 1 193 20 20 ILE HD1 H 0.687 0.006 1 194 20 20 ILE CA C 57.765 0.162 1 195 20 20 ILE CB C 37.839 0.162 1 196 20 20 ILE CG1 C 24.250 0.162 1 197 20 20 ILE CG2 C 15.252 0.162 1 198 20 20 ILE CD1 C 11.155 0.162 1 199 20 20 ILE N N 111.313 0.121 1 200 21 21 GLU H H 7.514 0.006 1 201 21 21 GLU HA H 4.463 0.006 1 202 21 21 GLU HB2 H 1.932 0.006 2 203 21 21 GLU HB3 H 1.932 0.006 2 204 21 21 GLU HG2 H 2.119 0.006 2 205 21 21 GLU HG3 H 2.119 0.006 2 206 21 21 GLU CA C 52.227 0.162 1 207 21 21 GLU CB C 29.468 0.162 1 208 21 21 GLU CG C 33.242 0.162 1 209 21 21 GLU N N 119.547 0.121 1 210 22 22 GLY H H 8.457 0.006 1 211 22 22 GLY HA2 H 3.739 0.006 2 212 22 22 GLY HA3 H 3.981 0.006 2 213 22 22 GLY CA C 43.582 0.162 1 214 22 22 GLY N N 109.534 0.121 1 215 23 23 THR H H 8.881 0.006 1 216 23 23 THR HA H 5.271 0.006 1 217 23 23 THR HB H 4.046 0.006 1 218 23 23 THR HG2 H 1.054 0.006 1 219 23 23 THR CA C 60.060 0.162 1 220 23 23 THR CB C 65.680 0.162 1 221 23 23 THR CG2 C 18.974 0.162 1 222 23 23 THR N N 124.632 0.121 1 223 24 24 HIS H H 8.919 0.006 1 224 24 24 HIS HA H 4.780 0.006 1 225 24 24 HIS HB2 H 2.859 0.006 2 226 24 24 HIS HB3 H 2.945 0.006 2 227 24 24 HIS HD2 H 7.152 0.006 1 228 24 24 HIS CA C 50.970 0.162 1 229 24 24 HIS CB C 27.898 0.162 1 230 24 24 HIS CD2 C 118.381 0.162 1 231 24 24 HIS N N 122.881 0.121 1 232 25 25 LYS H H 8.816 0.006 1 233 25 25 LYS HA H 5.437 0.006 1 234 25 25 LYS HB2 H 2.386 0.006 2 235 25 25 LYS HB3 H 1.926 0.006 2 236 25 25 LYS HG2 H 1.424 0.006 2 237 25 25 LYS HG3 H 1.318 0.006 2 238 25 25 LYS HD2 H 1.608 0.006 2 239 25 25 LYS HD3 H 1.843 0.006 2 240 25 25 LYS HE2 H 3.014 0.006 2 241 25 25 LYS HE3 H 2.857 0.006 2 242 25 25 LYS CA C 52.650 0.162 1 243 25 25 LYS CB C 33.277 0.162 1 244 25 25 LYS CG C 24.203 0.162 1 245 25 25 LYS CD C 27.558 0.162 1 246 25 25 LYS CE C 40.192 0.162 1 247 25 25 LYS N N 119.738 0.121 1 248 26 26 LEU H H 9.420 0.006 1 249 26 26 LEU HA H 5.825 0.006 1 250 26 26 LEU HB2 H 1.969 0.006 2 251 26 26 LEU HB3 H 1.657 0.006 2 252 26 26 LEU HG H 1.657 0.006 1 253 26 26 LEU HD1 H 0.946 0.006 2 254 26 26 LEU HD2 H 1.004 0.006 2 255 26 26 LEU CA C 51.614 0.162 1 256 26 26 LEU CB C 44.544 0.162 1 257 26 26 LEU CG C 25.420 0.162 1 258 26 26 LEU CD1 C 21.728 0.162 2 259 26 26 LEU CD2 C 22.958 0.162 2 260 26 26 LEU N N 126.017 0.121 1 261 27 27 LEU H H 9.475 0.006 1 262 27 27 LEU HA H 5.417 0.006 1 263 27 27 LEU HB2 H 1.195 0.006 2 264 27 27 LEU HB3 H 1.304 0.006 2 265 27 27 LEU HG H 1.525 0.006 1 266 27 27 LEU HD1 H 0.120 0.006 2 267 27 27 LEU HD2 H 0.686 0.006 2 268 27 27 LEU CA C 50.740 0.162 1 269 27 27 LEU CB C 44.569 0.162 1 270 27 27 LEU CG C 24.443 0.162 1 271 27 27 LEU CD1 C 22.303 0.162 2 272 27 27 LEU CD2 C 21.580 0.162 2 273 27 27 LEU N N 128.825 0.121 1 274 28 28 SER H H 8.859 0.006 1 275 28 28 SER HA H 5.337 0.006 1 276 28 28 SER HB2 H 3.197 0.006 2 277 28 28 SER HB3 H 3.250 0.006 2 278 28 28 SER CA C 53.530 0.162 1 279 28 28 SER CB C 63.368 0.162 1 280 28 28 SER N N 117.701 0.121 1 281 29 29 PHE H H 8.401 0.006 1 282 29 29 PHE HA H 4.679 0.006 1 283 29 29 PHE HB2 H 2.987 0.006 2 284 29 29 PHE HB3 H 2.616 0.006 2 285 29 29 PHE HD1 H 6.222 0.006 3 286 29 29 PHE HD2 H 6.222 0.006 3 287 29 29 PHE HE1 H 6.374 0.006 3 288 29 29 PHE HE2 H 6.374 0.006 3 289 29 29 PHE HZ H 6.781 0.006 1 290 29 29 PHE CA C 54.565 0.162 1 291 29 29 PHE CB C 39.104 0.162 1 292 29 29 PHE CD1 C 129.900 0.162 3 293 29 29 PHE CE1 C 127.122 0.162 3 294 29 29 PHE CZ C 127.788 0.162 1 295 29 29 PHE N N 117.319 0.121 1 296 30 30 ASP H H 9.573 0.006 1 297 30 30 ASP HA H 5.217 0.006 1 298 30 30 ASP HB2 H 3.078 0.006 2 299 30 30 ASP HB3 H 2.716 0.006 2 300 30 30 ASP CA C 50.408 0.162 1 301 30 30 ASP CB C 41.148 0.162 1 302 30 30 ASP N N 123.741 0.121 1 303 31 31 GLU H H 9.718 0.006 1 304 31 31 GLU HA H 4.127 0.006 1 305 31 31 GLU HB2 H 2.129 0.006 2 306 31 31 GLU HB3 H 2.129 0.006 2 307 31 31 GLU HG2 H 2.385 0.006 2 308 31 31 GLU HG3 H 2.345 0.006 2 309 31 31 GLU CA C 56.324 0.162 1 310 31 31 GLU CB C 27.283 0.162 1 311 31 31 GLU CG C 33.734 0.162 1 312 31 31 GLU N N 127.123 0.121 1 313 32 32 ASP H H 8.911 0.006 1 314 32 32 ASP HA H 4.443 0.006 1 315 32 32 ASP HB2 H 2.598 0.006 2 316 32 32 ASP HB3 H 3.013 0.006 2 317 32 32 ASP CA C 50.919 0.162 1 318 32 32 ASP CB C 37.344 0.162 1 319 32 32 ASP N N 119.011 0.121 1 320 33 33 GLY H H 7.781 0.006 1 321 33 33 GLY HA2 H 3.069 0.006 2 322 33 33 GLY HA3 H 4.066 0.006 2 323 33 33 GLY CA C 43.879 0.162 1 324 33 33 GLY N N 106.215 0.121 1 325 34 34 THR H H 7.863 0.006 1 326 34 34 THR HA H 5.474 0.006 1 327 34 34 THR HB H 4.261 0.006 1 328 34 34 THR HG2 H 1.102 0.006 1 329 34 34 THR CA C 57.389 0.162 1 330 34 34 THR CB C 69.991 0.162 1 331 34 34 THR CG2 C 18.611 0.162 1 332 34 34 THR N N 111.570 0.121 1 333 35 35 GLY H H 8.235 0.006 1 334 35 35 GLY HA2 H 3.518 0.006 2 335 35 35 GLY HA3 H 3.982 0.006 2 336 35 35 GLY CA C 43.233 0.162 1 337 35 35 GLY N N 106.781 0.121 1 338 36 36 SER H H 8.182 0.006 1 339 36 36 SER HA H 4.659 0.006 1 340 36 36 SER HB2 H 3.626 0.006 2 341 36 36 SER HB3 H 3.583 0.006 2 342 36 36 SER CA C 54.509 0.162 1 343 36 36 SER CB C 64.821 0.162 1 344 36 36 SER N N 113.807 0.121 1 345 37 37 PHE H H 8.829 0.006 1 346 37 37 PHE HA H 5.885 0.006 1 347 37 37 PHE HB2 H 3.568 0.006 2 348 37 37 PHE HB3 H 2.617 0.006 2 349 37 37 PHE HD1 H 7.124 0.006 3 350 37 37 PHE HD2 H 7.124 0.006 3 351 37 37 PHE HE1 H 7.211 0.006 3 352 37 37 PHE HE2 H 7.211 0.006 3 353 37 37 PHE CA C 52.308 0.162 1 354 37 37 PHE CB C 41.174 0.162 1 355 37 37 PHE CD1 C 129.719 0.162 3 356 37 37 PHE CE1 C 127.932 0.162 3 357 37 37 PHE N N 120.041 0.121 1 358 38 38 GLY H H 8.936 0.006 1 359 38 38 GLY HA2 H 3.518 0.006 2 360 38 38 GLY HA3 H 4.645 0.006 2 361 38 38 GLY CA C 42.092 0.162 1 362 38 38 GLY N N 115.263 0.121 1 363 39 39 ILE H H 7.724 0.006 1 364 39 39 ILE HA H 4.292 0.006 1 365 39 39 ILE HB H 1.252 0.006 1 366 39 39 ILE HG12 H 0.477 0.006 2 367 39 39 ILE HG13 H 0.992 0.006 2 368 39 39 ILE HG2 H 0.656 0.006 1 369 39 39 ILE HD1 H 0.748 0.006 1 370 39 39 ILE CA C 58.280 0.162 1 371 39 39 ILE CB C 36.838 0.162 1 372 39 39 ILE CG1 C 25.769 0.162 1 373 39 39 ILE CG2 C 14.847 0.162 1 374 39 39 ILE CD1 C 10.491 0.162 1 375 39 39 ILE N N 119.791 0.121 1 376 40 40 TYR H H 8.782 0.006 1 377 40 40 TYR HA H 4.742 0.006 1 378 40 40 TYR HB2 H 2.455 0.006 2 379 40 40 TYR HB3 H 1.074 0.006 2 380 40 40 TYR HD1 H 6.497 0.006 3 381 40 40 TYR HD2 H 6.497 0.006 3 382 40 40 TYR HE1 H 6.605 0.006 3 383 40 40 TYR HE2 H 6.605 0.006 3 384 40 40 TYR CA C 53.881 0.162 1 385 40 40 TYR CB C 39.894 0.162 1 386 40 40 TYR CD1 C 130.069 0.162 3 387 40 40 TYR CD2 C 130.069 0.162 3 388 40 40 TYR CE2 C 115.567 0.162 3 389 40 40 TYR N N 125.748 0.121 1 390 41 41 SER H H 8.708 0.006 1 391 41 41 SER HA H 4.689 0.006 1 392 41 41 SER HB2 H 3.668 0.006 2 393 41 41 SER HB3 H 3.536 0.006 2 394 41 41 SER CA C 53.337 0.162 1 395 41 41 SER CB C 60.205 0.162 1 396 41 41 SER N N 114.721 0.121 1 397 42 42 ASN H H 9.239 0.006 1 398 42 42 ASN HA H 4.298 0.006 1 399 42 42 ASN HB2 H 3.274 0.006 2 400 42 42 ASN HB3 H 2.916 0.006 2 401 42 42 ASN HD21 H 7.695 0.006 1 402 42 42 ASN HD22 H 7.158 0.006 1 403 42 42 ASN CA C 54.083 0.162 1 404 42 42 ASN CB C 34.720 0.162 1 405 42 42 ASN N N 124.063 0.121 1 406 42 42 ASN ND2 N 115.884 0.121 1 407 43 43 ALA H H 8.468 0.006 1 408 43 43 ALA HA H 4.576 0.006 1 409 43 43 ALA HB H 1.428 0.006 1 410 43 43 ALA CA C 50.170 0.162 1 411 43 43 ALA CB C 16.678 0.162 1 412 43 43 ALA N N 125.505 0.121 1 413 44 44 THR H H 8.420 0.006 1 414 44 44 THR HA H 4.550 0.006 1 415 44 44 THR HB H 4.253 0.006 1 416 44 44 THR HG2 H 1.136 0.006 1 417 44 44 THR CA C 58.028 0.162 1 418 44 44 THR CB C 68.176 0.162 1 419 44 44 THR CG2 C 18.653 0.162 1 420 44 44 THR N N 119.056 0.121 1 421 45 45 PRO HA H 3.797 0.006 1 422 45 45 PRO HB2 H 1.659 0.006 2 423 45 45 PRO HB3 H 1.575 0.006 2 424 45 45 PRO HG2 H 2.068 0.006 2 425 45 45 PRO HG3 H 1.884 0.006 2 426 45 45 PRO HD2 H 3.766 0.006 2 427 45 45 PRO HD3 H 4.058 0.006 2 428 45 45 PRO CA C 60.280 0.162 1 429 45 45 PRO CB C 28.488 0.162 1 430 45 45 PRO CG C 24.793 0.162 1 431 45 45 PRO CD C 48.392 0.162 1 432 46 46 ILE H H 8.998 0.006 1 433 46 46 ILE HA H 4.023 0.006 1 434 46 46 ILE HB H 1.488 0.006 1 435 46 46 ILE HG12 H 1.122 0.006 2 436 46 46 ILE HG13 H 0.931 0.006 2 437 46 46 ILE HG2 H 0.710 0.006 1 438 46 46 ILE HD1 H 0.601 0.006 1 439 46 46 ILE CA C 58.609 0.162 1 440 46 46 ILE CB C 35.652 0.162 1 441 46 46 ILE CG1 C 24.299 0.162 1 442 46 46 ILE CG2 C 14.527 0.162 1 443 46 46 ILE CD1 C 9.172 0.162 1 444 46 46 ILE N N 124.607 0.121 1 445 47 47 SER H H 7.439 0.006 1 446 47 47 SER HA H 4.474 0.006 1 447 47 47 SER HB2 H 3.628 0.006 2 448 47 47 SER HB3 H 3.463 0.006 2 449 47 47 SER CA C 54.926 0.162 1 450 47 47 SER CB C 62.419 0.162 1 451 47 47 SER N N 112.826 0.121 1 452 48 48 PHE H H 8.238 0.006 1 453 48 48 PHE HA H 5.194 0.006 1 454 48 48 PHE HB2 H 2.910 0.006 2 455 48 48 PHE HB3 H 2.701 0.006 2 456 48 48 PHE HD1 H 7.024 0.006 3 457 48 48 PHE HD2 H 7.024 0.006 3 458 48 48 PHE HE1 H 7.234 0.006 3 459 48 48 PHE HE2 H 7.234 0.006 3 460 48 48 PHE CA C 55.624 0.162 1 461 48 48 PHE CB C 40.000 0.162 1 462 48 48 PHE CD1 C 129.169 0.162 3 463 48 48 PHE CD2 C 129.169 0.162 3 464 48 48 PHE CE1 C 128.945 0.162 3 465 48 48 PHE CE2 C 128.945 0.162 3 466 48 48 PHE CZ C 127.093 0.162 1 467 48 48 PHE N N 123.266 0.121 1 468 49 49 GLN H H 8.607 0.006 1 469 49 49 GLN HA H 4.935 0.006 1 470 49 49 GLN HB2 H 1.982 0.006 2 471 49 49 GLN HB3 H 2.196 0.006 2 472 49 49 GLN HG2 H 2.196 0.006 2 473 49 49 GLN HG3 H 2.445 0.006 2 474 49 49 GLN HE21 H 6.631 0.006 1 475 49 49 GLN HE22 H 7.358 0.006 1 476 49 49 GLN CA C 51.294 0.162 1 477 49 49 GLN CB C 29.688 0.162 1 478 49 49 GLN CG C 30.860 0.162 1 479 49 49 GLN N N 123.564 0.121 1 480 49 49 GLN NE2 N 112.984 0.121 1 481 50 50 MET H H 9.071 0.006 1 482 50 50 MET HA H 4.637 0.006 1 483 50 50 MET HB2 H 1.614 0.006 2 484 50 50 MET HB3 H 2.143 0.006 2 485 50 50 MET HG2 H 2.477 0.006 2 486 50 50 MET HG3 H 2.372 0.006 2 487 50 50 MET HE H 2.004 0.006 1 488 50 50 MET CA C 51.562 0.162 1 489 50 50 MET CB C 33.549 0.162 1 490 50 50 MET CG C 30.158 0.162 1 491 50 50 MET CE C 14.550 0.162 1 492 50 50 MET N N 120.626 0.121 1 493 51 51 PHE HA H 4.928 0.006 1 494 51 51 PHE HB2 H 2.795 0.006 2 495 51 51 PHE HB3 H 3.387 0.006 2 496 51 51 PHE CA C 53.899 0.162 1 497 51 51 PHE CB C 38.018 0.162 1 498 51 51 PHE N N 112.996 0.121 1 499 52 52 ASP H H 8.469 0.006 1 500 52 52 ASP HA H 5.640 0.006 1 501 52 52 ASP HB2 H 0.830 0.006 2 502 52 52 ASP HB3 H 2.181 0.006 2 503 52 52 ASP CA C 50.264 0.162 1 504 52 52 ASP CB C 38.971 0.162 1 505 52 52 ASP N N 118.727 0.121 1 506 53 53 TYR H H 8.725 0.006 1 507 53 53 TYR HA H 6.351 0.006 1 508 53 53 TYR HB2 H 2.924 0.006 2 509 53 53 TYR HB3 H 2.924 0.006 2 510 53 53 TYR HD1 H 6.370 0.006 3 511 53 53 TYR HD2 H 6.370 0.006 3 512 53 53 TYR CA C 53.296 0.162 1 513 53 53 TYR CB C 40.764 0.162 1 514 53 53 TYR CD1 C 127.264 0.162 3 515 53 53 TYR CD2 C 127.264 0.162 3 516 53 53 TYR N N 115.709 0.121 1 517 54 54 LYS H H 8.972 0.006 1 518 54 54 LYS HA H 4.445 0.006 1 519 54 54 LYS HB2 H 1.725 0.006 2 520 54 54 LYS HB3 H 1.919 0.006 2 521 54 54 LYS HG2 H 1.498 0.006 2 522 54 54 LYS HG3 H 1.387 0.006 2 523 54 54 LYS HD2 H 1.500 0.006 2 524 54 54 LYS HD3 H 1.500 0.006 2 525 54 54 LYS HE2 H 2.686 0.006 2 526 54 54 LYS HE3 H 2.686 0.006 2 527 54 54 LYS CA C 52.187 0.162 1 528 54 54 LYS CB C 34.819 0.162 1 529 54 54 LYS CG C 22.694 0.162 1 530 54 54 LYS CD C 26.846 0.162 1 531 54 54 LYS CE C 37.499 0.162 1 532 54 54 LYS N N 118.766 0.121 1 533 55 55 ILE H H 8.832 0.006 1 534 55 55 ILE HA H 4.796 0.006 1 535 55 55 ILE HB H 1.911 0.006 1 536 55 55 ILE HG12 H 1.375 0.006 2 537 55 55 ILE HG13 H 1.140 0.006 2 538 55 55 ILE HG2 H 0.575 0.006 1 539 55 55 ILE HD1 H 0.517 0.006 1 540 55 55 ILE CA C 56.172 0.162 1 541 55 55 ILE CB C 33.404 0.162 1 542 55 55 ILE CG1 C 24.427 0.162 1 543 55 55 ILE CG2 C 14.795 0.162 1 544 55 55 ILE CD1 C 9.038 0.162 1 545 55 55 ILE N N 122.406 0.121 1 546 56 56 GLU H H 8.787 0.006 1 547 56 56 GLU HA H 4.575 0.006 1 548 56 56 GLU HB2 H 1.921 0.006 2 549 56 56 GLU HB3 H 1.693 0.006 2 550 56 56 GLU HG2 H 2.054 0.006 2 551 56 56 GLU HG3 H 1.965 0.006 2 552 56 56 GLU CA C 52.300 0.162 1 553 56 56 GLU CB C 30.432 0.162 1 554 56 56 GLU CG C 33.331 0.162 1 555 56 56 GLU N N 128.507 0.121 1 556 57 57 GLU H H 9.296 0.006 1 557 57 57 GLU HA H 3.809 0.006 1 558 57 57 GLU HB2 H 2.067 0.006 2 559 57 57 GLU HB3 H 1.863 0.006 2 560 57 57 GLU HG2 H 2.128 0.006 2 561 57 57 GLU HG3 H 2.149 0.006 2 562 57 57 GLU CA C 54.254 0.162 1 563 57 57 GLU CB C 25.445 0.162 1 564 57 57 GLU CG C 33.845 0.162 1 565 57 57 GLU N N 125.606 0.121 1 566 58 58 GLY H H 8.267 0.006 1 567 58 58 GLY HA2 H 3.615 0.006 2 568 58 58 GLY HA3 H 4.047 0.006 2 569 58 58 GLY CA C 43.401 0.162 1 570 58 58 GLY N N 103.913 0.121 1 571 59 59 ARG H H 7.840 0.006 1 572 59 59 ARG HA H 4.787 0.006 1 573 59 59 ARG HB2 H 1.767 0.006 2 574 59 59 ARG HB3 H 1.833 0.006 2 575 59 59 ARG HG2 H 1.601 0.006 2 576 59 59 ARG HG3 H 1.568 0.006 2 577 59 59 ARG HD2 H 2.729 0.006 2 578 59 59 ARG HD3 H 2.842 0.006 2 579 59 59 ARG CA C 51.812 0.162 1 580 59 59 ARG CB C 32.023 0.162 1 581 59 59 ARG CG C 24.189 0.162 1 582 59 59 ARG CD C 41.653 0.162 1 583 59 59 ARG N N 119.125 0.121 1 584 60 60 ILE H H 8.150 0.006 1 585 60 60 ILE HA H 4.409 0.006 1 586 60 60 ILE HB H 1.506 0.006 1 587 60 60 ILE HG12 H 1.350 0.006 2 588 60 60 ILE HG13 H 0.339 0.006 2 589 60 60 ILE HG2 H 0.605 0.006 1 590 60 60 ILE HD1 H 0.220 0.006 1 591 60 60 ILE CA C 58.461 0.162 1 592 60 60 ILE CB C 36.943 0.162 1 593 60 60 ILE CG1 C 24.969 0.162 1 594 60 60 ILE CG2 C 16.145 0.162 1 595 60 60 ILE CD1 C 11.603 0.162 1 596 60 60 ILE N N 118.464 0.121 1 597 61 61 TYR H H 9.304 0.006 1 598 61 61 TYR HA H 4.399 0.006 1 599 61 61 TYR HB2 H 2.696 0.006 2 600 61 61 TYR HB3 H 2.466 0.006 2 601 61 61 TYR HD1 H 5.720 0.006 3 602 61 61 TYR HD2 H 5.720 0.006 3 603 61 61 TYR HE1 H 5.856 0.006 3 604 61 61 TYR HE2 H 5.856 0.006 3 605 61 61 TYR CA C 53.435 0.162 1 606 61 61 TYR CB C 37.443 0.162 1 607 61 61 TYR CD1 C 130.199 0.162 3 608 61 61 TYR CE1 C 114.697 0.162 3 609 61 61 TYR N N 130.267 0.121 1 610 62 62 ILE H H 8.326 0.006 1 611 62 62 ILE HA H 4.035 0.006 1 612 62 62 ILE HB H 0.260 0.006 1 613 62 62 ILE HG12 H 0.318 0.006 2 614 62 62 ILE HG13 H 0.594 0.006 2 615 62 62 ILE HG2 H -0.121 0.006 1 616 62 62 ILE HD1 H -0.436 0.006 1 617 62 62 ILE CA C 55.538 0.162 1 618 62 62 ILE CB C 33.654 0.162 1 619 62 62 ILE CG1 C 23.324 0.162 1 620 62 62 ILE CG2 C 14.164 0.162 1 621 62 62 ILE CD1 C 7.276 0.162 1 622 62 62 ILE N N 129.152 0.121 1 623 63 63 TYR H H 8.397 0.006 1 624 63 63 TYR HA H 4.563 0.006 1 625 63 63 TYR HB2 H 2.707 0.006 2 626 63 63 TYR HB3 H 2.274 0.006 2 627 63 63 TYR HD1 H 6.729 0.006 3 628 63 63 TYR HD2 H 6.729 0.006 3 629 63 63 TYR HE1 H 6.436 0.006 3 630 63 63 TYR HE2 H 6.436 0.006 3 631 63 63 TYR CA C 52.035 0.162 1 632 63 63 TYR CB C 36.267 0.162 1 633 63 63 TYR CD1 C 132.416 0.162 3 634 63 63 TYR CD2 C 132.416 0.162 3 635 63 63 TYR CE1 C 115.368 0.162 3 636 63 63 TYR CE2 C 115.368 0.162 3 637 63 63 TYR N N 119.836 0.121 1 638 64 64 ASP H H 8.570 0.006 1 639 64 64 ASP HA H 4.270 0.006 1 640 64 64 ASP HB2 H 2.906 0.006 2 641 64 64 ASP HB3 H 2.556 0.006 2 642 64 64 ASP CA C 51.384 0.162 1 643 64 64 ASP CB C 35.510 0.162 1 644 64 64 ASP N N 117.747 0.121 1 645 65 65 VAL H H 8.116 0.006 1 646 65 65 VAL HA H 4.329 0.006 1 647 65 65 VAL HB H 1.837 0.006 1 648 65 65 VAL HG1 H 0.882 0.006 2 649 65 65 VAL HG2 H 0.734 0.006 2 650 65 65 VAL CA C 61.015 0.162 1 651 65 65 VAL CB C 29.350 0.162 1 652 65 65 VAL CG1 C 20.813 0.162 2 653 65 65 VAL CG2 C 20.629 0.162 2 654 65 65 VAL N N 117.619 0.121 1 655 66 66 TYR H H 8.911 0.006 1 656 66 66 TYR HA H 4.567 0.006 1 657 66 66 TYR HB2 H 2.786 0.006 2 658 66 66 TYR HB3 H 2.884 0.006 2 659 66 66 TYR HD1 H 7.067 0.006 3 660 66 66 TYR HD2 H 7.067 0.006 3 661 66 66 TYR HE1 H 6.785 0.006 3 662 66 66 TYR HE2 H 6.785 0.006 3 663 66 66 TYR CA C 53.116 0.162 1 664 66 66 TYR CB C 39.090 0.162 1 665 66 66 TYR CD1 C 131.203 0.162 3 666 66 66 TYR CE1 C 116.083 0.162 3 667 66 66 TYR N N 127.317 0.121 1 668 67 67 PRO HA H 3.778 0.006 1 669 67 67 PRO HB2 H 1.749 0.006 2 670 67 67 PRO HB3 H 1.875 0.006 2 671 67 67 PRO HG2 H 1.751 0.006 2 672 67 67 PRO HG3 H 1.823 0.006 2 673 67 67 PRO HD2 H 3.826 0.006 2 674 67 67 PRO HD3 H 3.407 0.006 2 675 67 67 PRO CA C 60.736 0.162 1 676 67 67 PRO CB C 32.039 0.162 1 677 67 67 PRO CG C 22.072 0.162 1 678 67 67 PRO CD C 47.785 0.162 1 679 68 68 ASP H H 8.017 0.006 1 680 68 68 ASP HA H 4.595 0.006 1 681 68 68 ASP HB2 H 2.511 0.006 2 682 68 68 ASP HB3 H 2.511 0.006 2 683 68 68 ASP CA C 51.405 0.162 1 684 68 68 ASP CB C 37.732 0.162 1 685 68 68 ASP N N 122.446 0.121 1 686 69 69 GLU H H 8.109 0.006 1 687 69 69 GLU HA H 4.167 0.006 1 688 69 69 GLU HB2 H 1.929 0.006 2 689 69 69 GLU HB3 H 1.929 0.006 2 690 69 69 GLU HG2 H 2.190 0.006 2 691 69 69 GLU HG3 H 2.266 0.006 2 692 69 69 GLU CA C 54.191 0.162 1 693 69 69 GLU CB C 27.200 0.162 1 694 69 69 GLU CG C 33.643 0.162 1 695 69 69 GLU N N 121.842 0.121 1 696 70 70 LYS H H 7.646 0.006 1 697 70 70 LYS HA H 4.532 0.006 1 698 70 70 LYS HB2 H 1.819 0.006 2 699 70 70 LYS HB3 H 1.423 0.006 2 700 70 70 LYS HG2 H 1.334 0.006 2 701 70 70 LYS HG3 H 1.371 0.006 2 702 70 70 LYS HD2 H 1.596 0.006 2 703 70 70 LYS HD3 H 1.596 0.006 2 704 70 70 LYS HE2 H 2.818 0.006 2 705 70 70 LYS HE3 H 2.818 0.006 2 706 70 70 LYS CA C 52.097 0.162 1 707 70 70 LYS CB C 33.247 0.162 1 708 70 70 LYS CG C 21.910 0.162 1 709 70 70 LYS CD C 26.985 0.162 1 710 70 70 LYS CE C 39.700 0.162 1 711 70 70 LYS N N 121.975 0.121 1 712 71 71 THR H H 8.258 0.006 1 713 71 71 THR HA H 4.386 0.006 1 714 71 71 THR HB H 4.058 0.006 1 715 71 71 THR HG2 H 1.392 0.006 1 716 71 71 THR CA C 58.759 0.162 1 717 71 71 THR CB C 66.724 0.162 1 718 71 71 THR CG2 C 19.314 0.162 1 719 71 71 THR N N 120.177 0.121 1 720 72 72 PRO HA H 4.389 0.006 1 721 72 72 PRO HB2 H 2.113 0.006 2 722 72 72 PRO HB3 H 1.735 0.006 2 723 72 72 PRO HG2 H 2.121 0.006 2 724 72 72 PRO HG3 H 1.991 0.006 2 725 72 72 PRO HD2 H 4.054 0.006 2 726 72 72 PRO HD3 H 3.660 0.006 2 727 72 72 PRO CA C 61.688 0.162 1 728 72 72 PRO CB C 31.440 0.162 1 729 72 72 PRO CG C 25.976 0.162 1 730 72 72 PRO CD C 48.734 0.162 1 731 73 73 TYR H H 7.988 0.006 1 732 73 73 TYR HA H 4.857 0.006 1 733 73 73 TYR HB2 H 2.865 0.006 2 734 73 73 TYR HB3 H 2.915 0.006 2 735 73 73 TYR HD1 H 6.966 0.006 3 736 73 73 TYR HD2 H 6.966 0.006 3 737 73 73 TYR HE1 H 6.276 0.006 3 738 73 73 TYR HE2 H 6.276 0.006 3 739 73 73 TYR CA C 52.643 0.162 1 740 73 73 TYR CB C 37.470 0.162 1 741 73 73 TYR CD2 C 131.585 0.162 3 742 73 73 TYR CE2 C 114.787 0.162 3 743 73 73 TYR N N 118.747 0.121 1 744 74 74 TYR H H 8.370 0.006 1 745 74 74 TYR HA H 5.548 0.006 1 746 74 74 TYR HB2 H 2.675 0.006 2 747 74 74 TYR HB3 H 2.488 0.006 2 748 74 74 TYR HD1 H 6.903 0.006 3 749 74 74 TYR HD2 H 6.903 0.006 3 750 74 74 TYR HE1 H 6.577 0.006 3 751 74 74 TYR HE2 H 6.577 0.006 3 752 74 74 TYR CA C 53.855 0.162 1 753 74 74 TYR CB C 39.316 0.162 1 754 74 74 TYR CD1 C 130.474 0.162 3 755 74 74 TYR CD2 C 130.474 0.162 3 756 74 74 TYR CE1 C 115.745 0.162 3 757 74 74 TYR CE2 C 115.745 0.162 3 758 74 74 TYR N N 114.692 0.121 1 759 75 75 LEU H H 9.467 0.006 1 760 75 75 LEU HA H 4.456 0.006 1 761 75 75 LEU HB2 H 1.478 0.006 2 762 75 75 LEU HB3 H 0.976 0.006 2 763 75 75 LEU HG H 1.292 0.006 1 764 75 75 LEU HD1 H 0.401 0.006 2 765 75 75 LEU HD2 H 0.714 0.006 2 766 75 75 LEU CA C 50.648 0.162 1 767 75 75 LEU CB C 41.979 0.162 1 768 75 75 LEU CG C 23.380 0.162 1 769 75 75 LEU CD1 C 22.275 0.162 2 770 75 75 LEU CD2 C 20.359 0.162 2 771 75 75 LEU N N 120.717 0.121 1 772 76 76 ASP H H 7.825 0.006 1 773 76 76 ASP HA H 5.041 0.006 1 774 76 76 ASP HB2 H 2.360 0.006 2 775 76 76 ASP HB3 H 2.525 0.006 2 776 76 76 ASP CA C 51.324 0.162 1 777 76 76 ASP CB C 39.376 0.162 1 778 76 76 ASP N N 123.675 0.121 1 779 77 77 CYS H H 8.504 0.006 1 780 77 77 CYS HA H 5.514 0.006 1 781 77 77 CYS HB2 H 2.510 0.006 2 782 77 77 CYS HB3 H 2.356 0.006 2 783 77 77 CYS CA C 53.205 0.162 1 784 77 77 CYS CB C 30.347 0.162 1 785 77 77 CYS N N 118.147 0.121 1 786 78 78 LYS H H 8.483 0.006 1 787 78 78 LYS HA H 4.398 0.006 1 788 78 78 LYS HB2 H 1.018 0.006 2 789 78 78 LYS HB3 H 0.643 0.006 2 790 78 78 LYS HG2 H 0.970 0.006 2 791 78 78 LYS HG3 H 0.888 0.006 2 792 78 78 LYS HD2 H 0.970 0.006 2 793 78 78 LYS HD3 H 0.894 0.006 2 794 78 78 LYS HE2 H 2.507 0.006 2 795 78 78 LYS HE3 H 2.480 0.006 2 796 78 78 LYS CA C 52.033 0.162 1 797 78 78 LYS CB C 33.618 0.162 1 798 78 78 LYS CG C 22.036 0.162 1 799 78 78 LYS CD C 26.072 0.162 1 800 78 78 LYS CE C 39.403 0.162 1 801 78 78 LYS N N 119.791 0.121 1 802 79 79 ILE H H 8.923 0.006 1 803 79 79 ILE HA H 5.410 0.006 1 804 79 79 ILE HB H 1.171 0.006 1 805 79 79 ILE HG12 H 1.138 0.006 2 806 79 79 ILE HG13 H 1.493 0.006 2 807 79 79 ILE HG2 H 0.669 0.006 1 808 79 79 ILE HD1 H 0.586 0.006 1 809 79 79 ILE CA C 56.581 0.162 1 810 79 79 ILE CB C 41.302 0.162 1 811 79 79 ILE CG1 C 26.813 0.162 1 812 79 79 ILE CG2 C 13.204 0.162 1 813 79 79 ILE CD1 C 12.673 0.162 1 814 79 79 ILE N N 122.179 0.121 1 815 80 80 SER H H 9.150 0.006 1 816 80 80 SER HA H 4.760 0.006 1 817 80 80 SER HB2 H 3.187 0.006 2 818 80 80 SER HB3 H 3.526 0.006 2 819 80 80 SER CB C 62.504 0.162 1 820 80 80 SER N N 122.640 0.121 1 821 81 81 GLY H H 8.832 0.006 1 822 81 81 GLY HA2 H 3.843 0.006 2 823 81 81 GLY HA3 H 4.095 0.006 2 824 81 81 GLY CA C 44.910 0.162 1 825 81 81 GLY N N 111.781 0.121 1 826 82 82 THR H H 8.284 0.006 1 827 82 82 THR HA H 4.541 0.006 1 828 82 82 THR HG2 H 1.151 0.006 1 829 82 82 THR CA C 58.833 0.162 1 830 82 82 THR CG2 C 19.028 0.162 1 831 82 82 THR N N 110.902 0.121 1 832 83 83 THR H H 8.178 0.006 1 833 83 83 THR HA H 5.576 0.006 1 834 83 83 THR HB H 4.119 0.006 1 835 83 83 THR HG2 H 1.346 0.006 1 836 83 83 THR CA C 59.711 0.162 1 837 83 83 THR CB C 68.486 0.162 1 838 83 83 THR CG2 C 19.768 0.162 1 839 83 83 THR N N 119.808 0.121 1 840 84 84 LEU H H 9.103 0.006 1 841 84 84 LEU HA H 4.787 0.006 1 842 84 84 LEU HB2 H 0.973 0.006 2 843 84 84 LEU HB3 H -0.224 0.006 2 844 84 84 LEU HG H 0.690 0.006 1 845 84 84 LEU HD1 H 0.065 0.006 2 846 84 84 LEU HD2 H -0.637 0.006 2 847 84 84 LEU CA C 50.979 0.162 1 848 84 84 LEU CB C 43.114 0.162 1 849 84 84 LEU CG C 24.380 0.162 1 850 84 84 LEU CD1 C 20.221 0.162 2 851 84 84 LEU CD2 C 22.440 0.162 2 852 84 84 LEU N N 128.946 0.121 1 853 85 85 LYS H H 9.336 0.006 1 854 85 85 LYS HA H 5.220 0.006 1 855 85 85 LYS HB2 H 1.382 0.006 2 856 85 85 LYS HB3 H 1.433 0.006 2 857 85 85 LYS HG2 H 1.245 0.006 2 858 85 85 LYS HG3 H 0.926 0.006 2 859 85 85 LYS HD2 H 1.450 0.006 2 860 85 85 LYS HD3 H 1.309 0.006 2 861 85 85 LYS HE2 H 2.713 0.006 2 862 85 85 LYS HE3 H 2.610 0.006 2 863 85 85 LYS CA C 52.028 0.162 1 864 85 85 LYS CB C 32.656 0.162 1 865 85 85 LYS CG C 22.897 0.162 1 866 85 85 LYS CD C 27.209 0.162 1 867 85 85 LYS CE C 39.426 0.162 1 868 85 85 LYS N N 129.439 0.121 1 869 86 86 VAL H H 9.122 0.006 1 870 86 86 VAL HA H 4.279 0.006 1 871 86 86 VAL HB H 2.278 0.006 1 872 86 86 VAL HG1 H 0.915 0.006 2 873 86 86 VAL HG2 H 0.514 0.006 2 874 86 86 VAL CA C 59.179 0.162 1 875 86 86 VAL CB C 29.826 0.162 1 876 86 86 VAL CG1 C 20.304 0.162 2 877 86 86 VAL CG2 C 18.557 0.162 2 878 86 86 VAL N N 127.719 0.121 1 879 87 87 GLU H H 8.960 0.006 1 880 87 87 GLU HA H 4.215 0.006 1 881 87 87 GLU HB2 H 1.726 0.006 2 882 87 87 GLU HB3 H 2.097 0.006 2 883 87 87 GLU HG2 H 1.873 0.006 2 884 87 87 GLU HG3 H 2.026 0.006 2 885 87 87 GLU CA C 55.427 0.162 1 886 87 87 GLU CB C 29.038 0.162 1 887 87 87 GLU CG C 33.627 0.162 1 888 87 87 GLU N N 126.504 0.121 1 889 88 88 THR H H 7.079 0.006 1 890 88 88 THR HA H 4.560 0.006 1 891 88 88 THR HB H 4.196 0.006 1 892 88 88 THR HG2 H 1.200 0.006 1 893 88 88 THR CA C 57.802 0.162 1 894 88 88 THR CB C 69.805 0.162 1 895 88 88 THR CG2 C 19.800 0.162 1 896 88 88 THR N N 109.146 0.121 1 897 89 89 GLY H H 7.984 0.006 1 898 89 89 GLY HA2 H 3.723 0.006 2 899 89 89 GLY HA3 H 4.140 0.006 2 900 89 89 GLY CA C 42.083 0.162 1 901 89 89 GLY N N 102.665 0.121 1 902 90 90 SER H H 8.854 0.006 1 903 90 90 SER HA H 4.103 0.006 1 904 90 90 SER HB2 H 3.768 0.006 2 905 90 90 SER HB3 H 3.632 0.006 2 906 90 90 SER CA C 58.840 0.162 1 907 90 90 SER CB C 60.079 0.162 1 908 90 90 SER N N 118.973 0.121 1 909 91 91 GLU H H 10.220 0.006 1 910 91 91 GLU HA H 3.676 0.006 1 911 91 91 GLU HB2 H 1.706 0.006 2 912 91 91 GLU HB3 H 1.430 0.006 2 913 91 91 GLU HG2 H 1.445 0.006 2 914 91 91 GLU HG3 H -0.096 0.006 2 915 91 91 GLU CA C 54.571 0.162 1 916 91 91 GLU CB C 26.627 0.162 1 917 91 91 GLU CG C 32.307 0.162 1 918 91 91 GLU N N 120.699 0.121 1 919 92 92 ALA H H 7.014 0.006 1 920 92 92 ALA HA H 3.691 0.006 1 921 92 92 ALA HB H 1.082 0.006 1 922 92 92 ALA CA C 50.916 0.162 1 923 92 92 ALA CB C 16.118 0.162 1 924 92 92 ALA N N 121.411 0.121 1 925 93 93 GLY H H 8.706 0.006 1 926 93 93 GLY HA2 H 3.891 0.006 2 927 93 93 GLY HA3 H 3.940 0.006 2 928 93 93 GLY CA C 42.601 0.162 1 929 93 93 GLY N N 109.056 0.121 1 930 94 94 THR H H 8.637 0.006 1 931 94 94 THR HA H 4.831 0.006 1 932 94 94 THR HB H 4.514 0.006 1 933 94 94 THR HG2 H 1.153 0.006 1 934 94 94 THR CA C 60.491 0.162 1 935 94 94 THR CB C 66.403 0.162 1 936 94 94 THR CG2 C 19.484 0.162 1 937 94 94 THR N N 117.255 0.121 1 938 95 95 TYR H H 10.060 0.006 1 939 95 95 TYR HA H 4.564 0.006 1 940 95 95 TYR HB2 H 3.089 0.006 2 941 95 95 TYR HB3 H 3.416 0.006 2 942 95 95 TYR HD1 H 6.981 0.006 3 943 95 95 TYR HD2 H 6.981 0.006 3 944 95 95 TYR HE1 H 7.034 0.006 3 945 95 95 TYR HE2 H 7.034 0.006 3 946 95 95 TYR CA C 53.889 0.162 1 947 95 95 TYR CB C 39.733 0.162 1 948 95 95 TYR CD1 C 131.177 0.162 3 949 95 95 TYR CE1 C 116.901 0.162 3 950 95 95 TYR N N 127.051 0.121 1 951 96 96 LYS H H 8.960 0.006 1 952 96 96 LYS HA H 5.668 0.006 1 953 96 96 LYS HB2 H 1.903 0.006 2 954 96 96 LYS HB3 H 1.903 0.006 2 955 96 96 LYS HG2 H 1.570 0.006 2 956 96 96 LYS HG3 H 1.570 0.006 2 957 96 96 LYS HD2 H 1.798 0.006 2 958 96 96 LYS HD3 H 1.709 0.006 2 959 96 96 LYS HE2 H 2.970 0.006 2 960 96 96 LYS HE3 H 2.970 0.006 2 961 96 96 LYS CA C 50.781 0.162 1 962 96 96 LYS CB C 31.840 0.162 1 963 96 96 LYS CG C 22.005 0.162 1 964 96 96 LYS CD C 25.950 0.162 1 965 96 96 LYS CE C 39.657 0.162 1 966 96 96 LYS N N 119.487 0.121 1 967 97 97 LYS H H 8.729 0.006 1 968 97 97 LYS HA H 3.701 0.006 1 969 97 97 LYS HB2 H 0.960 0.006 2 970 97 97 LYS HB3 H 1.342 0.006 2 971 97 97 LYS HG2 H -0.201 0.006 2 972 97 97 LYS HG3 H 0.890 0.006 2 973 97 97 LYS HD2 H 1.148 0.006 2 974 97 97 LYS HD3 H 1.148 0.006 2 975 97 97 LYS HE2 H 2.658 0.006 2 976 97 97 LYS HE3 H 2.658 0.006 2 977 97 97 LYS CA C 55.022 0.162 1 978 97 97 LYS CB C 30.744 0.162 1 979 97 97 LYS CG C 22.580 0.162 1 980 97 97 LYS CD C 26.745 0.162 1 981 97 97 LYS CE C 40.195 0.162 1 982 97 97 LYS N N 128.866 0.121 1 983 98 98 GLN H H 8.992 0.006 1 984 98 98 GLN HA H 4.244 0.006 1 985 98 98 GLN HB2 H 1.819 0.006 2 986 98 98 GLN HB3 H 2.050 0.006 2 987 98 98 GLN HG2 H 2.234 0.006 2 988 98 98 GLN HG3 H 2.234 0.006 2 989 98 98 GLN HE21 H 6.901 0.006 1 990 98 98 GLN HE22 H 7.149 0.006 1 991 98 98 GLN CA C 52.689 0.162 1 992 98 98 GLN CB C 28.065 0.162 1 993 98 98 GLN CG C 31.742 0.162 1 994 98 98 GLN N N 127.056 0.121 1 995 98 98 GLN NE2 N 113.603 0.121 1 996 99 99 LYS H H 7.888 0.006 1 997 99 99 LYS HA H 4.020 0.006 1 998 99 99 LYS HB2 H 1.715 0.006 2 999 99 99 LYS HB3 H 1.627 0.006 2 1000 99 99 LYS HG2 H 1.252 0.006 2 1001 99 99 LYS HG3 H 1.252 0.006 2 1002 99 99 LYS HD2 H 1.496 0.006 2 1003 99 99 LYS HD3 H 1.496 0.006 2 1004 99 99 LYS HE2 H 2.755 0.006 2 1005 99 99 LYS HE3 H 2.755 0.006 2 1006 99 99 LYS CA C 55.137 0.162 1 1007 99 99 LYS CB C 31.233 0.162 1 1008 99 99 LYS CG C 22.220 0.162 1 1009 99 99 LYS CD C 26.806 0.162 1 1010 99 99 LYS CE C 39.526 0.162 1 1011 99 99 LYS N N 126.828 0.121 1 stop_ save_