data_15459 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TolR ; _BMRB_accession_number 15459 _BMRB_flat_file_name bmr15459.str _Entry_type original _Submission_date 2007-09-05 _Accession_date 2007-09-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift assignments for Haemophilus influenzae TolR residues 59-130 plus an N-terminal G-S' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Parsons Lisa M. . 2 Bax Ad . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 428 "13C chemical shifts" 312 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-25 original author . stop_ _Original_release_date 2008-06-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The periplasmic domain of TolR from Haemophilus influenzae forms a dimer with a large hydrophobic groove: NMR solution structure and comparison to SAXS data' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18269247 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Parsons Lisa M. . 2 Grishaev Alexander . . 3 Bax Ad . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3131 _Page_last 3142 _Year 2008 _Details . loop_ _Keyword membrane pal/tol tol/pal TolR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TolR dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $TolR 'subunit 2' $TolR 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_TolR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TolR _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'membrane protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; GSVPVILEVAGIGKYAISIG GERQEGLTEEMVTQLSRQEF DKDNNTLFLVGGAKEVPYEE VIKALNLLHLAGIK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 GLY 2 20 SER 3 21 VAL 4 22 PRO 5 23 VAL 6 24 ILE 7 25 LEU 8 26 GLU 9 27 VAL 10 28 ALA 11 29 GLY 12 30 ILE 13 31 GLY 14 32 LYS 15 33 TYR 16 34 ALA 17 35 ILE 18 36 SER 19 37 ILE 20 38 GLY 21 39 GLY 22 40 GLU 23 41 ARG 24 42 GLN 25 43 GLU 26 44 GLY 27 45 LEU 28 46 THR 29 47 GLU 30 48 GLU 31 49 MET 32 50 VAL 33 51 THR 34 52 GLN 35 53 LEU 36 54 SER 37 55 ARG 38 56 GLN 39 57 GLU 40 58 PHE 41 59 ASP 42 60 LYS 43 61 ASP 44 62 ASN 45 63 ASN 46 64 THR 47 65 LEU 48 66 PHE 49 67 LEU 50 68 VAL 51 69 GLY 52 70 GLY 53 71 ALA 54 72 LYS 55 73 GLU 56 74 VAL 57 75 PRO 58 76 TYR 59 77 GLU 60 78 GLU 61 79 VAL 62 80 ILE 63 81 LYS 64 82 ALA 65 83 LEU 66 84 ASN 67 85 LEU 68 86 LEU 69 87 HIS 70 88 LEU 71 89 ALA 72 90 GLY 73 91 ILE 74 92 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 2JWK "Solution Structure Of The Periplasmic Domain Of Tolr From Haemophilus Influenzae" 100.00 74 100.00 100.00 1.45e-43 PDB 2JWL "Solution Structure Of Periplasmic Domain Of Tolr From H. Influenzae With Saxs Data" 100.00 74 100.00 100.00 1.45e-43 EMBL CBW28683 "membrane spanning protein in TolA-TolQ-TolR complex [Haemophilus influenzae 10810]" 97.30 139 100.00 100.00 2.93e-42 EMBL CBY81984 "membrane spanning protein in TolA-TolQ-TolR complex [Haemophilus influenzae F3031]" 97.30 139 100.00 100.00 2.93e-42 EMBL CBY86494 "membrane spanning protein in TolA-TolQ-TolR complex [Haemophilus influenzae F3047]" 97.30 139 100.00 100.00 2.93e-42 EMBL CKG87573 "membrane spanning protein in TolA-TolQ-TolR complex [Haemophilus influenzae]" 97.30 139 98.61 100.00 1.79e-41 GB AAC22042 "colicin transport protein (tolR) [Haemophilus influenzae Rd KW20]" 97.30 139 100.00 100.00 2.93e-42 GB AAC44595 "TolR [Haemophilus influenzae]" 97.30 139 100.00 100.00 2.93e-42 GB AAX87439 "TolR [Haemophilus influenzae 86-028NP]" 97.30 139 100.00 100.00 2.93e-42 GB ABQ97704 "membrane spanning protein in TolA-TolQ-TolR complex [Haemophilus influenzae PittEE]" 97.30 139 98.61 100.00 1.79e-41 GB ABQ99958 "hypothetical protein CGSHiGG_05080 [Haemophilus influenzae PittGG]" 97.30 139 100.00 100.00 2.93e-42 REF NP_438545 "colicin uptake protein TolR [Haemophilus influenzae Rd KW20]" 97.30 139 100.00 100.00 2.93e-42 REF WP_005634116 "MULTISPECIES: colicin transporter [Haemophilus]" 97.30 139 97.22 100.00 2.53e-41 REF WP_005649190 "MULTISPECIES: protein TolR [Haemophilus]" 97.30 139 100.00 100.00 2.93e-42 REF WP_005652225 "protein TolR [Haemophilus influenzae]" 97.30 139 98.61 98.61 1.89e-41 REF WP_011961713 "protein TolR [Haemophilus influenzae]" 97.30 139 98.61 100.00 1.79e-41 SP P43769 "RecName: Full=Protein TolR" 97.30 139 100.00 100.00 2.93e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $TolR 'Haemophilus influenzae' 727 Bacteria . Haemophilus influenzae HI0384 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 _Details $TolR 'recombinant technology' . Escherichia coli BL21-star-(DE3) pet28 'the vector was modified to include a native E.coli GST-tag.' 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 $TolR . mM 0.5 1.0 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' . mM 50 100 'natural abundance' EDTA 0.05 mM . . 'natural abundance' D2O . % 5 10 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _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_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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 pH 6.7 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label water C 13 carbons ppm 0 internal indirect . . . 0.251449530 $entry_citation $entry_citation water H 1 protons ppm 4.725 internal direct . . . 1.0 $entry_citation $entry_citation water N 15 nitrogen ppm 0 internal indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D H(CCO)NH' '3D 1H-13C 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 'subunit 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 19 1 GLY HA2 H 3.864 0.001 1 2 19 1 GLY HA3 H 3.864 0.001 1 3 19 1 GLY CA C 43.67 0.004 1 4 20 2 SER HA H 4.47 0.009 1 5 20 2 SER HB2 H 3.836 0.004 1 6 20 2 SER HB3 H 3.836 0.004 1 7 20 2 SER C C 174.062 0.2 1 8 20 2 SER CA C 58.657 0.135 1 9 20 2 SER CB C 63.939 0.039 1 10 21 3 VAL H H 8.077 0.004 1 11 21 3 VAL HA H 4.449 0.009 1 12 21 3 VAL HB H 2.04 0.009 1 13 21 3 VAL HG1 H 0.889 0.013 2 14 21 3 VAL HG2 H 0.94 0.012 2 15 21 3 VAL CA C 59.872 0.031 1 16 21 3 VAL CB C 32.721 0.088 1 17 21 3 VAL CG1 C 20.55 0.035 2 18 21 3 VAL CG2 C 21.398 0.04 2 19 21 3 VAL N N 123.211 0.019 1 20 22 4 PRO HA H 4.699 0.016 1 21 22 4 PRO HB2 H 1.963 0.008 1 22 22 4 PRO HB3 H 1.521 0.007 1 23 22 4 PRO HD2 H 3.644 0.008 2 24 22 4 PRO HD3 H 3.792 0.004 2 25 22 4 PRO HG2 H 1.87 0.008 2 26 22 4 PRO HG3 H 1.811 0.009 2 27 22 4 PRO C C 175.821 0.2 1 28 22 4 PRO CA C 62.836 0.021 1 29 22 4 PRO CB C 32.875 0.066 1 30 22 4 PRO CD C 51.078 0.037 1 31 22 4 PRO CG C 27.153 0.076 1 32 23 5 VAL H H 8.282 0.006 1 33 23 5 VAL HA H 4.399 0.008 1 34 23 5 VAL HB H 1.156 0.004 1 35 23 5 VAL HG1 H 0.684 0.01 1 36 23 5 VAL HG2 H 0.834 0.008 1 37 23 5 VAL C C 174.941 0.2 1 38 23 5 VAL CA C 61.773 0.092 1 39 23 5 VAL CB C 32.428 0.058 1 40 23 5 VAL CG1 C 22.717 0.125 1 41 23 5 VAL CG2 C 21.402 0.082 1 42 23 5 VAL N N 122.266 0.028 1 43 24 6 ILE H H 8.226 0.005 1 44 24 6 ILE HA H 4.634 0.02 1 45 24 6 ILE HB H 1.755 0.005 1 46 24 6 ILE HD1 H 0.735 0.017 1 47 24 6 ILE HG12 H 1.772 0.003 2 48 24 6 ILE HG13 H 1.477 0.013 2 49 24 6 ILE HG2 H 0.787 0.006 1 50 24 6 ILE C C 174.324 0.2 1 51 24 6 ILE CA C 60.694 0.128 1 52 24 6 ILE CB C 40.422 0.062 1 53 24 6 ILE CD1 C 13.497 0.036 1 54 24 6 ILE CG1 C 28.264 0.2 1 55 24 6 ILE CG2 C 18.768 0.039 1 56 24 6 ILE N N 125.613 0.036 1 57 25 7 LEU H H 9.738 0.008 1 58 25 7 LEU HA H 5.13 0.01 1 59 25 7 LEU HB2 H 2.136 0.006 1 60 25 7 LEU HB3 H 1.409 0.01 1 61 25 7 LEU HD1 H 0.816 0.009 1 62 25 7 LEU HD2 H 0.974 0.006 1 63 25 7 LEU HG H 1.632 0.01 1 64 25 7 LEU C C 173.401 0.2 1 65 25 7 LEU CA C 54.505 0.049 1 66 25 7 LEU CB C 44.048 0.064 1 67 25 7 LEU CD1 C 26.38 0.044 1 68 25 7 LEU CD2 C 25.057 0.037 1 69 25 7 LEU CG C 28.859 0.073 1 70 25 7 LEU N N 132.856 0.05 1 71 26 8 GLU H H 9.152 0.008 1 72 26 8 GLU HA H 5.088 0.009 1 73 26 8 GLU HB2 H 1.958 0.006 2 74 26 8 GLU HB3 H 1.765 0.01 2 75 26 8 GLU HG2 H 1.992 0.016 2 76 26 8 GLU HG3 H 1.881 0.006 2 77 26 8 GLU C C 176.146 0.2 1 78 26 8 GLU CA C 53.656 0.075 1 79 26 8 GLU CB C 33.579 0.051 1 80 26 8 GLU CG C 36.917 0.04 1 81 26 8 GLU N N 124.002 0.023 1 82 27 9 VAL H H 9.017 0.006 1 83 27 9 VAL HA H 4.234 0.009 1 84 27 9 VAL HB H 2.102 0.006 1 85 27 9 VAL HG1 H 0.976 0.014 1 86 27 9 VAL HG2 H 1.092 0.011 1 87 27 9 VAL C C 174.602 0.2 1 88 27 9 VAL CA C 62.744 0.071 1 89 27 9 VAL CB C 31.05 0.112 1 90 27 9 VAL CG1 C 23.369 0.06 1 91 27 9 VAL CG2 C 21.856 0.02 1 92 27 9 VAL N N 124.817 0.053 1 93 28 10 ALA H H 8.495 0.002 1 94 28 10 ALA HA H 4.432 0.008 1 95 28 10 ALA HB H 1.169 0.005 1 96 28 10 ALA C C 176.7 0.2 1 97 28 10 ALA CA C 52.287 0.095 1 98 28 10 ALA CB C 20.467 0.105 1 99 28 10 ALA N N 131.356 0.039 1 100 29 11 GLY H H 7.944 0.005 1 101 29 11 GLY HA2 H 3.835 0.006 1 102 29 11 GLY HA3 H 3.835 0.006 1 103 29 11 GLY C C 171.447 0.2 1 104 29 11 GLY CA C 44.108 0.062 1 105 29 11 GLY N N 106.513 0.055 1 106 30 12 ILE H H 8.625 0.005 1 107 30 12 ILE HA H 3.724 0.01 1 108 30 12 ILE HB H 1.814 0.006 1 109 30 12 ILE HD1 H 0.845 0.004 1 110 30 12 ILE HG12 H 1.547 0.005 2 111 30 12 ILE HG13 H 1.201 0.009 2 112 30 12 ILE HG2 H 0.84 0.004 1 113 30 12 ILE C C 177.642 0.2 1 114 30 12 ILE CA C 62.814 0.068 1 115 30 12 ILE CB C 36.127 0.098 1 116 30 12 ILE CD1 C 12.085 0.033 1 117 30 12 ILE CG1 C 27.831 0.054 1 118 30 12 ILE CG2 C 17.125 0.054 1 119 30 12 ILE N N 120.762 0.016 1 120 31 13 GLY H H 8.82 0.004 1 121 31 13 GLY HA2 H 3.989 0.007 2 122 31 13 GLY HA3 H 3.787 0.007 2 123 31 13 GLY C C 172.917 0.2 1 124 31 13 GLY CA C 46.512 0.046 1 125 31 13 GLY N N 117.435 0.055 1 126 32 14 LYS H H 7.03 0.008 1 127 32 14 LYS HA H 4.724 0.009 1 128 32 14 LYS HB2 H 1.354 0.018 2 129 32 14 LYS HB3 H 1.198 0.007 2 130 32 14 LYS HD2 H 1.555 0.016 2 131 32 14 LYS HD3 H 1.451 0.011 2 132 32 14 LYS HE2 H 2.882 0.007 1 133 32 14 LYS HE3 H 2.882 0.007 1 134 32 14 LYS HG2 H 1.261 0.006 2 135 32 14 LYS HG3 H 1.17 0.012 2 136 32 14 LYS C C 174.07 0.2 1 137 32 14 LYS CA C 54.653 0.091 1 138 32 14 LYS CB C 35.568 0.074 1 139 32 14 LYS CD C 29.174 0.015 1 140 32 14 LYS CE C 41.977 0.062 1 141 32 14 LYS CG C 24.372 0.038 1 142 32 14 LYS N N 118.904 0.063 1 143 33 15 TYR H H 8.5 0.006 1 144 33 15 TYR HA H 5.34 0.007 1 145 33 15 TYR HB2 H 2.915 0.011 1 146 33 15 TYR HB3 H 2.389 0.008 1 147 33 15 TYR HD1 H 6.927 0.006 3 148 33 15 TYR HD2 H 6.927 0.006 3 149 33 15 TYR HE1 H 6.65 0.005 3 150 33 15 TYR HE2 H 6.65 0.005 3 151 33 15 TYR C C 174.308 0.2 1 152 33 15 TYR CA C 57.117 0.098 1 153 33 15 TYR CB C 43.05 0.047 1 154 33 15 TYR CD1 C 133.577 0.2 3 155 33 15 TYR CD2 C 133.577 0.2 3 156 33 15 TYR CE1 C 118.029 0.2 3 157 33 15 TYR CE2 C 118.029 0.2 3 158 33 15 TYR N N 120.729 0.043 1 159 34 16 ALA H H 9.441 0.004 1 160 34 16 ALA HA H 5.4 0.009 1 161 34 16 ALA HB H 1.309 0.003 1 162 34 16 ALA C C 175.368 0.2 1 163 34 16 ALA CA C 50.596 0.046 1 164 34 16 ALA CB C 22.585 0.093 1 165 34 16 ALA N N 123.856 0.042 1 166 35 17 ILE H H 8.792 0.005 1 167 35 17 ILE HA H 5.735 0.006 1 168 35 17 ILE HB H 1.462 0.006 1 169 35 17 ILE HD1 H 0.822 0.01 1 170 35 17 ILE HG12 H 1.644 0.008 2 171 35 17 ILE HG13 H 1.073 0.009 2 172 35 17 ILE HG2 H 0.867 0.007 1 173 35 17 ILE C C 173.601 0.2 1 174 35 17 ILE CA C 58.535 0.052 1 175 35 17 ILE CB C 43.205 0.086 1 176 35 17 ILE CD1 C 14.482 0.055 1 177 35 17 ILE CG1 C 29.828 0.025 1 178 35 17 ILE CG2 C 17.219 0.026 1 179 35 17 ILE N N 120.871 0.041 1 180 36 18 SER H H 9.021 0.007 1 181 36 18 SER HA H 5.458 0.006 1 182 36 18 SER HB2 H 3.6 0.009 1 183 36 18 SER HB3 H 3.6 0.009 1 184 36 18 SER C C 173.334 0.2 1 185 36 18 SER CA C 56.583 0.063 1 186 36 18 SER CB C 64.674 0.072 1 187 36 18 SER N N 122.26 0.068 1 188 37 19 ILE H H 8.071 0.007 1 189 37 19 ILE HA H 4.403 0.005 1 190 37 19 ILE HB H 1.701 0.008 1 191 37 19 ILE HD1 H 0.86 0.008 1 192 37 19 ILE HG12 H 1.578 0.013 1 193 37 19 ILE HG13 H 1.578 0.013 1 194 37 19 ILE HG2 H 0.764 0.004 1 195 37 19 ILE C C 178.037 0.2 1 196 37 19 ILE CA C 60.348 0.066 1 197 37 19 ILE CB C 40.983 0.054 1 198 37 19 ILE CD1 C 14.349 0.038 1 199 37 19 ILE CG1 C 28.53 0.024 1 200 37 19 ILE CG2 C 17.428 0.012 1 201 37 19 ILE N N 125.201 0.023 1 202 38 20 GLY H H 10.118 0.009 1 203 38 20 GLY HA2 H 3.892 0.007 2 204 38 20 GLY HA3 H 3.667 0.005 2 205 38 20 GLY C C 175.144 0.2 1 206 38 20 GLY CA C 47.013 0.069 1 207 38 20 GLY N N 120.306 0.056 1 208 39 21 GLY H H 8.64 0.004 1 209 39 21 GLY HA2 H 4.112 0.004 2 210 39 21 GLY HA3 H 3.557 0.009 2 211 39 21 GLY C C 173.232 0.2 1 212 39 21 GLY CA C 45.01 0.045 1 213 39 21 GLY N N 106.764 0.041 1 214 40 22 GLU H H 7.645 0.004 1 215 40 22 GLU HA H 4.534 0.013 1 216 40 22 GLU HB2 H 2.217 0.005 1 217 40 22 GLU HB3 H 2.217 0.005 1 218 40 22 GLU HG2 H 2.1 0.013 1 219 40 22 GLU HG3 H 2.1 0.013 1 220 40 22 GLU C C 174.874 0.2 1 221 40 22 GLU CA C 55.309 0.078 1 222 40 22 GLU CB C 30.697 0.06 1 223 40 22 GLU CG C 35.979 0.066 1 224 40 22 GLU N N 121.158 0.057 1 225 41 23 ARG H H 8.732 0.003 1 226 41 23 ARG HA H 5.12 0.006 1 227 41 23 ARG HB2 H 1.699 0.011 2 228 41 23 ARG HB3 H 1.519 0.02 2 229 41 23 ARG HD2 H 3.049 0.006 1 230 41 23 ARG HD3 H 3.049 0.006 1 231 41 23 ARG HE H 8.01 0.002 1 232 41 23 ARG HG2 H 1.423 0.009 2 233 41 23 ARG HG3 H 1.221 0.018 2 234 41 23 ARG C C 175.76 0.2 1 235 41 23 ARG CA C 55.856 0.084 1 236 41 23 ARG CB C 32.954 0.131 1 237 41 23 ARG CD C 43.57 0.051 1 238 41 23 ARG CG C 28.311 0.069 1 239 41 23 ARG N N 128.674 0.034 1 240 41 23 ARG NE N 84.895 0.048 1 241 42 24 GLN H H 9.237 0.006 1 242 42 24 GLN HA H 4.724 0.007 1 243 42 24 GLN HB2 H 2.132 0.008 2 244 42 24 GLN HB3 H 1.957 0.007 2 245 42 24 GLN HE21 H 7.712 0.013 2 246 42 24 GLN HE22 H 6.559 0.004 2 247 42 24 GLN HG2 H 2.371 0.009 2 248 42 24 GLN HG3 H 2.325 0.011 2 249 42 24 GLN C C 174.256 0.2 1 250 42 24 GLN CA C 55.152 0.106 1 251 42 24 GLN CB C 32.217 0.07 1 252 42 24 GLN CG C 34.107 0.057 1 253 42 24 GLN N N 126.544 0.042 1 254 42 24 GLN NE2 N 110.568 0.118 1 255 43 25 GLU H H 8.675 0.009 1 256 43 25 GLU HA H 4.826 0.009 1 257 43 25 GLU HB2 H 2.144 0.019 1 258 43 25 GLU HB3 H 2.144 0.019 1 259 43 25 GLU HG2 H 2.173 0.008 1 260 43 25 GLU HG3 H 2.173 0.008 1 261 43 25 GLU C C 176.077 0.2 1 262 43 25 GLU CA C 54.874 0.049 1 263 43 25 GLU CB C 32.777 0.085 1 264 43 25 GLU CG C 36.578 0.023 1 265 43 25 GLU N N 120.767 0.026 1 266 44 26 GLY H H 8.636 0.004 1 267 44 26 GLY HA2 H 4.022 0.005 2 268 44 26 GLY HA3 H 3.668 0.009 2 269 44 26 GLY C C 175.095 0.2 1 270 44 26 GLY CA C 46.71 0.014 1 271 44 26 GLY N N 108.14 0.035 1 272 45 27 LEU H H 8.52 0.006 1 273 45 27 LEU HA H 4.717 0.007 1 274 45 27 LEU HB2 H 1.669 0.016 1 275 45 27 LEU HB3 H 1.568 0.014 1 276 45 27 LEU HD1 H 0.743 0.002 2 277 45 27 LEU HD2 H 0.765 0.008 2 278 45 27 LEU HG H 1.607 0.007 1 279 45 27 LEU C C 177.427 0.2 1 280 45 27 LEU CA C 54.752 0.117 1 281 45 27 LEU CB C 43.906 0.093 1 282 45 27 LEU CD1 C 27.213 0.05 2 283 45 27 LEU CD2 C 24.099 0.046 2 284 45 27 LEU CG C 27.279 0.2 1 285 45 27 LEU N N 119.9 0.054 1 286 46 28 THR H H 7.532 0.005 1 287 46 28 THR HA H 4.841 0.007 1 288 46 28 THR HB H 4.91 0.008 1 289 46 28 THR HG2 H 1.462 0.01 1 290 46 28 THR C C 175.943 0.2 1 291 46 28 THR CA C 60.1 0.067 1 292 46 28 THR CB C 71.861 0.123 1 293 46 28 THR CG2 C 22.302 0.071 1 294 46 28 THR N N 109.904 0.033 1 295 47 29 GLU H H 9.5 0.005 1 296 47 29 GLU HA H 3.57 0.008 1 297 47 29 GLU HB2 H 2.192 0.007 2 298 47 29 GLU HB3 H 2.041 0.009 2 299 47 29 GLU HG2 H 2.323 0.008 1 300 47 29 GLU HG3 H 2.323 0.008 1 301 47 29 GLU C C 178.321 0.2 1 302 47 29 GLU CA C 60.248 0.126 1 303 47 29 GLU CB C 29.906 0.074 1 304 47 29 GLU CG C 36.862 0.107 1 305 47 29 GLU N N 120.195 0.028 1 306 48 30 GLU H H 8.811 0.004 1 307 48 30 GLU HA H 4.061 0.007 1 308 48 30 GLU HB2 H 2.052 0.007 2 309 48 30 GLU HB3 H 1.947 0.011 2 310 48 30 GLU HG2 H 2.298 0.006 1 311 48 30 GLU HG3 H 2.298 0.006 1 312 48 30 GLU C C 179.057 0.2 1 313 48 30 GLU CA C 59.842 0.119 1 314 48 30 GLU CB C 29.187 0.044 1 315 48 30 GLU CG C 36.609 0.087 1 316 48 30 GLU N N 119.498 0.03 1 317 49 31 MET H H 7.52 0.004 1 318 49 31 MET HA H 4.329 0.005 1 319 49 31 MET HB2 H 2.153 0.004 1 320 49 31 MET HB3 H 2.153 0.004 1 321 49 31 MET HE H 2.185 0.015 1 322 49 31 MET HG2 H 2.691 0.004 1 323 49 31 MET HG3 H 2.691 0.004 1 324 49 31 MET C C 178.484 0.2 1 325 49 31 MET CA C 58.205 0.12 1 326 49 31 MET CB C 33.631 0.096 1 327 49 31 MET CE C 17.528 0.006 1 328 49 31 MET CG C 32.676 0.05 1 329 49 31 MET N N 118.822 0.069 1 330 50 32 VAL H H 8.312 0.01 1 331 50 32 VAL HA H 3.536 0.008 1 332 50 32 VAL HB H 1.931 0.009 1 333 50 32 VAL HG1 H 0.577 0.009 1 334 50 32 VAL HG2 H 0.653 0.01 1 335 50 32 VAL C C 178.908 0.2 1 336 50 32 VAL CA C 66.763 0.048 1 337 50 32 VAL CB C 31.253 0.107 1 338 50 32 VAL CG1 C 22.343 0.091 1 339 50 32 VAL CG2 C 23.763 0.073 1 340 50 32 VAL N N 117.86 0.047 1 341 51 33 THR H H 8.091 0.006 1 342 51 33 THR HA H 3.466 0.01 1 343 51 33 THR HB H 4.189 0.007 1 344 51 33 THR HG2 H 1.129 0.01 1 345 51 33 THR C C 175.078 0.2 1 346 51 33 THR CA C 67.904 0.103 1 347 51 33 THR CB C 68.313 0.1 1 348 51 33 THR CG2 C 21.944 0.14 1 349 51 33 THR N N 118.659 0.032 1 350 52 34 GLN H H 7.631 0.005 1 351 52 34 GLN HA H 4.017 0.003 1 352 52 34 GLN HB2 H 2.164 0.007 1 353 52 34 GLN HB3 H 2.164 0.007 1 354 52 34 GLN HE21 H 7.401 0.003 2 355 52 34 GLN HE22 H 6.735 0.02 2 356 52 34 GLN HG2 H 2.468 0.008 2 357 52 34 GLN HG3 H 2.307 0.006 2 358 52 34 GLN C C 178.902 0.2 1 359 52 34 GLN CA C 59.504 0.073 1 360 52 34 GLN CB C 28.685 0.079 1 361 52 34 GLN CG C 33.644 0.056 1 362 52 34 GLN N N 120.642 0.047 1 363 52 34 GLN NE2 N 110.963 0.151 1 364 53 35 LEU H H 8.524 0.008 1 365 53 35 LEU HA H 4.074 0.008 1 366 53 35 LEU HB2 H 1.763 0.006 2 367 53 35 LEU HB3 H 1.396 0.008 2 368 53 35 LEU HD2 H 0.881 0.007 2 369 53 35 LEU HG H 0.841 0.016 1 370 53 35 LEU C C 179.889 0.2 1 371 53 35 LEU CA C 58.228 0.124 1 372 53 35 LEU CB C 42.636 0.052 1 373 53 35 LEU CD2 C 22.848 0.048 2 374 53 35 LEU CG C 26.141 0.062 1 375 53 35 LEU N N 118.879 0.048 1 376 54 36 SER H H 8.202 0.01 1 377 54 36 SER HA H 4.163 0.005 1 378 54 36 SER HB2 H 3.694 0.012 2 379 54 36 SER HB3 H 3.514 0.009 2 380 54 36 SER C C 175.9 0.2 1 381 54 36 SER CA C 63.905 0.055 1 382 54 36 SER CB C 62.339 0.051 1 383 54 36 SER N N 114.859 0.021 1 384 55 37 ARG H H 8.14 0.003 1 385 55 37 ARG HA H 3.959 0.011 1 386 55 37 ARG HB2 H 2.126 0.006 2 387 55 37 ARG HB3 H 1.786 0.011 2 388 55 37 ARG HD2 H 3.299 0.006 2 389 55 37 ARG HD3 H 3.113 0.009 2 390 55 37 ARG HG2 H 1.847 0.017 2 391 55 37 ARG HG3 H 1.742 0.012 2 392 55 37 ARG C C 177.469 0.2 1 393 55 37 ARG CA C 58.554 0.095 1 394 55 37 ARG CB C 29.238 0.068 1 395 55 37 ARG CD C 42.544 0.038 1 396 55 37 ARG CG C 26.451 0.037 1 397 55 37 ARG N N 122.156 0.043 1 398 56 38 GLN H H 8.027 0.006 1 399 56 38 GLN HA H 4.236 0.008 1 400 56 38 GLN HB2 H 2.385 0.004 2 401 56 38 GLN HB3 H 2.261 0.01 2 402 56 38 GLN HE21 H 7.766 0.004 2 403 56 38 GLN HE22 H 6.892 0.004 2 404 56 38 GLN HG2 H 2.567 0.008 2 405 56 38 GLN HG3 H 2.395 0.005 2 406 56 38 GLN C C 179.315 0.2 1 407 56 38 GLN CA C 59.359 0.1 1 408 56 38 GLN CB C 28.987 0.117 1 409 56 38 GLN CG C 34.843 0.036 1 410 56 38 GLN N N 117.881 0.024 1 411 56 38 GLN NE2 N 111.181 0.102 1 412 57 39 GLU H H 7.79 0.006 1 413 57 39 GLU HA H 4.132 0.009 1 414 57 39 GLU HB2 H 2.26 0.011 1 415 57 39 GLU HB3 H 2.26 0.011 1 416 57 39 GLU HG2 H 2.612 0.006 1 417 57 39 GLU HG3 H 2.612 0.006 1 418 57 39 GLU C C 178.647 0.2 1 419 57 39 GLU CA C 58.897 0.066 1 420 57 39 GLU CB C 29.367 0.087 1 421 57 39 GLU CG C 36.432 0.054 1 422 57 39 GLU N N 117.414 0.036 1 423 58 40 PHE H H 8.61 0.007 1 424 58 40 PHE HA H 4.392 0.003 1 425 58 40 PHE HB2 H 3.233 0.016 2 426 58 40 PHE HB3 H 3.149 0.015 2 427 58 40 PHE HD1 H 7.349 0.013 3 428 58 40 PHE HD2 H 7.349 0.013 3 429 58 40 PHE HE1 H 7.47 0.005 3 430 58 40 PHE HE2 H 7.47 0.005 3 431 58 40 PHE HZ H 7.354 0.02 1 432 58 40 PHE C C 176.784 0.2 1 433 58 40 PHE CA C 60.954 0.08 1 434 58 40 PHE CB C 40.422 0.112 1 435 58 40 PHE N N 121.933 0.035 1 436 59 41 ASP H H 8.815 0.006 1 437 59 41 ASP HA H 4.2 0.003 1 438 59 41 ASP HB2 H 2.727 0.013 2 439 59 41 ASP HB3 H 2.619 0.006 2 440 59 41 ASP C C 178.684 0.2 1 441 59 41 ASP CA C 56.851 0.076 1 442 59 41 ASP CB C 40.202 0.069 1 443 59 41 ASP N N 117.808 0.042 1 444 60 42 LYS H H 7.348 0.004 1 445 60 42 LYS HA H 4.005 0.003 1 446 60 42 LYS HB2 H 1.885 0.009 1 447 60 42 LYS HB3 H 1.885 0.009 1 448 60 42 LYS HD2 H 1.704 0.009 1 449 60 42 LYS HD3 H 1.704 0.009 1 450 60 42 LYS HE2 H 2.886 0.005 1 451 60 42 LYS HE3 H 2.886 0.005 1 452 60 42 LYS HG2 H 1.67 0.013 2 453 60 42 LYS HG3 H 1.409 0.007 2 454 60 42 LYS C C 177.112 0.2 1 455 60 42 LYS CA C 58.933 0.071 1 456 60 42 LYS CB C 33.155 0.109 1 457 60 42 LYS CD C 29.873 0.11 1 458 60 42 LYS CE C 42.046 0.062 1 459 60 42 LYS CG C 25.44 0.071 1 460 60 42 LYS N N 119.099 0.058 1 461 61 43 ASP H H 7.402 0.003 1 462 61 43 ASP HA H 4.495 0.005 1 463 61 43 ASP HB2 H 2.651 0.017 1 464 61 43 ASP HB3 H 2.651 0.017 1 465 61 43 ASP CA C 54.15 0.084 1 466 61 43 ASP CB C 40.976 0.126 1 467 61 43 ASP N N 115.623 0.026 1 468 62 44 ASN H H 9.265 0.018 1 469 62 44 ASN HA H 3.981 0.004 1 470 62 44 ASN HB2 H 2.551 0.011 1 471 62 44 ASN HB3 H 2.551 0.011 1 472 62 44 ASN HD21 H 7.084 0.012 2 473 62 44 ASN HD22 H 7.03 0.012 2 474 62 44 ASN C C 175.307 0.2 1 475 62 44 ASN CA C 54.427 0.073 1 476 62 44 ASN CB C 38.235 0.082 1 477 62 44 ASN N N 125.581 0.067 1 478 62 44 ASN ND2 N 113.909 0.02 1 479 63 45 ASN H H 8.719 0.004 1 480 63 45 ASN HA H 4.877 0.004 1 481 63 45 ASN HB2 H 2.924 0.016 2 482 63 45 ASN HB3 H 2.848 0.011 2 483 63 45 ASN HD21 H 7.779 0.003 2 484 63 45 ASN HD22 H 6.946 0.003 2 485 63 45 ASN C C 175.199 0.2 1 486 63 45 ASN CA C 53.387 0.064 1 487 63 45 ASN CB C 38.795 0.099 1 488 63 45 ASN N N 116.953 0.042 1 489 63 45 ASN ND2 N 114.346 0.063 1 490 64 46 THR H H 7.547 0.005 1 491 64 46 THR HA H 3.719 0.005 1 492 64 46 THR HB H 3.964 0.005 1 493 64 46 THR HG2 H 0.66 0.008 1 494 64 46 THR C C 172.309 0.2 1 495 64 46 THR CA C 65.297 0.042 1 496 64 46 THR CB C 70.851 0.147 1 497 64 46 THR CG2 C 22.407 0.047 1 498 64 46 THR N N 119.31 0.036 1 499 65 47 LEU H H 8.586 0.006 1 500 65 47 LEU HA H 4.502 0.009 1 501 65 47 LEU HB2 H 1.636 0.007 2 502 65 47 LEU HB3 H 1.38 0.01 2 503 65 47 LEU HD1 H 0.752 0.008 1 504 65 47 LEU HD2 H 0.748 0.022 1 505 65 47 LEU HG H 1.229 0.017 1 506 65 47 LEU C C 173.683 0.2 1 507 65 47 LEU CA C 54.465 0.054 1 508 65 47 LEU CB C 42.751 0.049 1 509 65 47 LEU CD1 C 23.114 0.047 1 510 65 47 LEU CD2 C 26.089 0.131 1 511 65 47 LEU CG C 27.1 0.2 1 512 65 47 LEU N N 130.446 0.041 1 513 66 48 PHE H H 8.444 0.003 1 514 66 48 PHE HA H 5.14 0.005 1 515 66 48 PHE HB2 H 2.958 0.01 2 516 66 48 PHE HB3 H 2.586 0.005 2 517 66 48 PHE HD1 H 7.209 0.02 3 518 66 48 PHE HD2 H 7.209 0.02 3 519 66 48 PHE HE1 H 7.345 0.007 3 520 66 48 PHE HE2 H 7.345 0.007 3 521 66 48 PHE C C 175.071 0.2 1 522 66 48 PHE CA C 57.177 0.066 1 523 66 48 PHE CB C 41.117 0.055 1 524 66 48 PHE N N 125.287 0.044 1 525 67 49 LEU H H 9.004 0.008 1 526 67 49 LEU HA H 5.124 0.009 1 527 67 49 LEU HB2 H 1.77 0.01 2 528 67 49 LEU HB3 H 1.271 0.008 2 529 67 49 LEU HD1 H 0.736 0.008 1 530 67 49 LEU HD2 H 0.664 0.012 1 531 67 49 LEU HG H 1.439 0.007 1 532 67 49 LEU C C 175.448 0.2 1 533 67 49 LEU CA C 52.5 0.067 1 534 67 49 LEU CB C 46.606 0.052 1 535 67 49 LEU CD1 C 26.604 0.133 1 536 67 49 LEU CD2 C 22.925 0.038 1 537 67 49 LEU CG C 27.159 0.118 1 538 67 49 LEU N N 122.698 0.056 1 539 68 50 VAL H H 9.063 0.005 1 540 68 50 VAL HA H 5.87 0.004 1 541 68 50 VAL HB H 1.947 0.004 1 542 68 50 VAL HG1 H 1.008 0.005 2 543 68 50 VAL C C 175.563 0.2 1 544 68 50 VAL CA C 59.539 0.028 1 545 68 50 VAL CB C 36.087 0.062 1 546 68 50 VAL CG1 C 21.956 0.143 2 547 68 50 VAL CG2 C 21.822 0.2 2 548 68 50 VAL N N 117.746 0.02 1 549 69 51 GLY H H 8.241 0.006 1 550 69 51 GLY HA2 H 4.559 0.009 2 551 69 51 GLY HA3 H 4.353 0.006 2 552 69 51 GLY C C 171.282 0.2 1 553 69 51 GLY CA C 45.835 0.041 1 554 69 51 GLY N N 108.789 0.058 1 555 70 52 GLY H H 9.282 0.006 1 556 70 52 GLY HA2 H 4.857 0.005 2 557 70 52 GLY HA3 H 3.453 0.005 2 558 70 52 GLY C C 171.466 0.2 1 559 70 52 GLY CA C 45.228 0.045 1 560 70 52 GLY N N 105.705 0.026 1 561 71 53 ALA H H 8.479 0.006 1 562 71 53 ALA HA H 4.462 0.007 1 563 71 53 ALA HB H 1.611 0.007 1 564 71 53 ALA C C 177.89 0.2 1 565 71 53 ALA CA C 52.229 0.15 1 566 71 53 ALA CB C 19.654 0.119 1 567 71 53 ALA N N 124.547 0.027 1 568 72 54 LYS H H 8.683 0.005 1 569 72 54 LYS HA H 4.232 0.007 1 570 72 54 LYS HB2 H 2.177 0.014 1 571 72 54 LYS HB3 H 2.177 0.014 1 572 72 54 LYS HD2 H 1.844 0.013 2 573 72 54 LYS HD3 H 1.76 0.007 2 574 72 54 LYS HE2 H 3.05 0.006 1 575 72 54 LYS HE3 H 3.05 0.006 1 576 72 54 LYS HG2 H 1.556 0.011 1 577 72 54 LYS HG3 H 1.556 0.011 1 578 72 54 LYS C C 177.58 0.2 1 579 72 54 LYS CA C 60.059 0.073 1 580 72 54 LYS CB C 32.865 0.102 1 581 72 54 LYS CD C 29.371 0.073 1 582 72 54 LYS CE C 42.557 0.064 1 583 72 54 LYS CG C 24.548 0.092 1 584 72 54 LYS N N 121.943 0.031 1 585 73 55 GLU H H 8.86 0.003 1 586 73 55 GLU HA H 4.196 0.009 1 587 73 55 GLU HB2 H 2.195 0.009 2 588 73 55 GLU HB3 H 2.039 0.006 2 589 73 55 GLU HG2 H 2.29 0.01 1 590 73 55 GLU HG3 H 2.29 0.01 1 591 73 55 GLU C C 176.497 0.2 1 592 73 55 GLU CA C 57.843 0.05 1 593 73 55 GLU CB C 28.978 0.109 1 594 73 55 GLU CG C 36.796 0.072 1 595 73 55 GLU N N 114.786 0.036 1 596 74 56 VAL H H 7.883 0.003 1 597 74 56 VAL HA H 4.252 0.007 1 598 74 56 VAL HB H 2.054 0.008 1 599 74 56 VAL HG1 H 0.846 0.009 2 600 74 56 VAL CA C 60.241 0.055 1 601 74 56 VAL CB C 32.48 0.067 1 602 74 56 VAL CG1 C 21.378 0.058 2 603 74 56 VAL N N 122.097 0.045 1 604 75 57 PRO HA H 4.658 0.003 1 605 75 57 PRO HB2 H 2.583 0.004 2 606 75 57 PRO HB3 H 2.091 0.005 2 607 75 57 PRO HD2 H 4.152 0.006 2 608 75 57 PRO HD3 H 3.424 0.009 2 609 75 57 PRO HG2 H 2.161 0.008 2 610 75 57 PRO HG3 H 2.082 0.009 2 611 75 57 PRO C C 177.615 0.2 1 612 75 57 PRO CA C 62.921 0.053 1 613 75 57 PRO CB C 33.233 0.057 1 614 75 57 PRO CD C 51.436 0.053 1 615 75 57 PRO CG C 27.866 0.053 1 616 76 58 TYR H H 9.043 0.005 1 617 76 58 TYR HA H 3.928 0.005 1 618 76 58 TYR HB2 H 3.36 0.005 2 619 76 58 TYR HB3 H 2.672 0.009 2 620 76 58 TYR HD1 H 6.641 0.007 3 621 76 58 TYR HD2 H 6.641 0.007 3 622 76 58 TYR HE1 H 6.421 0.011 3 623 76 58 TYR HE2 H 6.421 0.011 3 624 76 58 TYR C C 176.899 0.2 1 625 76 58 TYR CA C 61.538 0.086 1 626 76 58 TYR CB C 39.05 0.054 1 627 76 58 TYR CD1 C 132.171 0.2 1 628 76 58 TYR CD2 C 132.171 0.2 1 629 76 58 TYR CE1 C 118.264 0.2 1 630 76 58 TYR CE2 C 118.264 0.2 1 631 76 58 TYR N N 124.24 0.039 1 632 77 59 GLU H H 9.683 0.008 1 633 77 59 GLU HA H 3.562 0.011 1 634 77 59 GLU HB2 H 1.98 0.008 1 635 77 59 GLU HB3 H 1.98 0.008 1 636 77 59 GLU HG2 H 2.432 0.009 2 637 77 59 GLU HG3 H 2.205 0.007 2 638 77 59 GLU C C 179.137 0.2 1 639 77 59 GLU CA C 60.367 0.065 1 640 77 59 GLU CB C 28.797 0.129 1 641 77 59 GLU CG C 37.187 0.07 1 642 77 59 GLU N N 116.589 0.043 1 643 78 60 GLU H H 7.695 0.007 1 644 78 60 GLU HA H 4.182 0.008 1 645 78 60 GLU HB2 H 2.241 0.02 2 646 78 60 GLU HB3 H 2.027 0.009 2 647 78 60 GLU HG2 H 2.239 0.011 1 648 78 60 GLU HG3 H 2.239 0.011 1 649 78 60 GLU C C 178.697 0.2 1 650 78 60 GLU CA C 57.746 0.057 1 651 78 60 GLU CB C 29.231 0.109 1 652 78 60 GLU CG C 36.825 0.084 1 653 78 60 GLU N N 117.003 0.042 1 654 79 61 VAL H H 7.597 0.005 1 655 79 61 VAL HA H 3.645 0.008 1 656 79 61 VAL HB H 2.167 0.007 1 657 79 61 VAL HG1 H 0.906 0.013 1 658 79 61 VAL HG2 H 0.867 0.004 1 659 79 61 VAL C C 177.444 0.2 1 660 79 61 VAL CA C 66.675 0.15 1 661 79 61 VAL CB C 30.784 0.131 1 662 79 61 VAL CG1 C 23.072 0.023 1 663 79 61 VAL CG2 C 22.794 0.013 1 664 79 61 VAL N N 122.226 0.038 1 665 80 62 ILE H H 7.427 0.005 1 666 80 62 ILE HA H 3.424 0.006 1 667 80 62 ILE HB H 1.678 0.006 1 668 80 62 ILE HD1 H 0.468 0.009 1 669 80 62 ILE HG12 H 0.951 0.013 2 670 80 62 ILE HG13 H 0.639 0.015 2 671 80 62 ILE HG2 H 0.715 0.011 1 672 80 62 ILE C C 178.065 0.2 1 673 80 62 ILE CA C 64.092 0.076 1 674 80 62 ILE CB C 36.486 0.072 1 675 80 62 ILE CD1 C 11.416 0.033 1 676 80 62 ILE CG1 C 27.747 0.089 1 677 80 62 ILE CG2 C 16.901 0.061 1 678 80 62 ILE N N 119.298 0.023 1 679 81 63 LYS H H 7.462 0.007 1 680 81 63 LYS HA H 3.967 0.009 1 681 81 63 LYS HB2 H 1.937 0.008 1 682 81 63 LYS HB3 H 1.937 0.008 1 683 81 63 LYS HD2 H 1.748 0.011 1 684 81 63 LYS HD3 H 1.748 0.011 1 685 81 63 LYS HE2 H 2.909 0.007 1 686 81 63 LYS HE3 H 2.909 0.007 1 687 81 63 LYS HG2 H 1.576 0.008 2 688 81 63 LYS HG3 H 1.324 0.009 2 689 81 63 LYS C C 178.3 0.2 1 690 81 63 LYS CA C 59.963 0.038 1 691 81 63 LYS CB C 32.246 0.043 1 692 81 63 LYS CD C 29.675 0.031 1 693 81 63 LYS CE C 42.21 0.058 1 694 81 63 LYS CG C 25.537 0.07 1 695 81 63 LYS N N 118.841 0.056 1 696 82 64 ALA H H 7.459 0.007 1 697 82 64 ALA HA H 4.041 0.005 1 698 82 64 ALA HB H 1.575 0.005 1 699 82 64 ALA C C 178.506 0.2 1 700 82 64 ALA CA C 55.219 0.091 1 701 82 64 ALA CB C 18.617 0.09 1 702 82 64 ALA N N 121.469 0.025 1 703 83 65 LEU H H 7.723 0.01 1 704 83 65 LEU HA H 4.043 0.005 1 705 83 65 LEU HB2 H 1.857 0.011 2 706 83 65 LEU HB3 H 1.695 0.009 2 707 83 65 LEU HD1 H 0.883 0.012 2 708 83 65 LEU HD2 H 0.763 0.006 2 709 83 65 LEU HG H 1.779 0.003 1 710 83 65 LEU C C 179.235 0.2 1 711 83 65 LEU CA C 58.259 0.084 1 712 83 65 LEU CB C 41.594 0.054 1 713 83 65 LEU CD1 C 24.774 0.123 2 714 83 65 LEU CD2 C 25.457 0.029 2 715 83 65 LEU CG C 27.584 0.034 1 716 83 65 LEU N N 117.644 0.024 1 717 84 66 ASN H H 8.585 0.007 1 718 84 66 ASN HA H 4.526 0.006 1 719 84 66 ASN HB2 H 2.88 0.009 1 720 84 66 ASN HB3 H 2.88 0.009 1 721 84 66 ASN HD21 H 7.627 0.007 2 722 84 66 ASN HD22 H 6.855 0.013 2 723 84 66 ASN C C 177.527 0.2 1 724 84 66 ASN CA C 56.255 0.08 1 725 84 66 ASN CB C 38.402 0.048 1 726 84 66 ASN N N 118.312 0.047 1 727 84 66 ASN ND2 N 112.311 0.109 1 728 85 67 LEU H H 8.144 0.006 1 729 85 67 LEU HA H 3.945 0.009 1 730 85 67 LEU HB2 H 1.979 0.009 2 731 85 67 LEU HB3 H 1.339 0.006 2 732 85 67 LEU HD2 H 0.576 0.021 2 733 85 67 LEU HG H 1.896 0.008 1 734 85 67 LEU C C 180.018 0.2 1 735 85 67 LEU CA C 58.465 0.056 1 736 85 67 LEU CB C 41.133 0.088 1 737 85 67 LEU CD1 C 22.92 0.2 2 738 85 67 LEU CD2 C 25.468 0.067 2 739 85 67 LEU CG C 26.386 0.025 1 740 85 67 LEU N N 121.062 0.033 1 741 86 68 LEU H H 7.277 0.006 1 742 86 68 LEU HA H 3.763 0.006 1 743 86 68 LEU HB2 H 2.109 0.006 2 744 86 68 LEU HB3 H 0.919 0.01 2 745 86 68 LEU HD1 H 0.743 0.006 1 746 86 68 LEU HD2 H 0.464 0.018 1 747 86 68 LEU HG H 1.787 0.005 1 748 86 68 LEU C C 178.939 0.2 1 749 86 68 LEU CA C 57.437 0.069 1 750 86 68 LEU CB C 40.883 0.071 1 751 86 68 LEU CD1 C 26.181 0.091 1 752 86 68 LEU CD2 C 21.9 0.042 1 753 86 68 LEU CG C 26.213 0.038 1 754 86 68 LEU N N 116.65 0.023 1 755 87 69 HIS H H 7.89 0.008 1 756 87 69 HIS HA H 4.775 0.013 1 757 87 69 HIS HB2 H 3.185 0.005 2 758 87 69 HIS HB3 H 2.453 0.006 2 759 87 69 HIS HD2 H 6.866 0.004 1 760 87 69 HIS C C 179.06 0.2 1 761 87 69 HIS CA C 57.521 0.098 1 762 87 69 HIS CB C 28.621 0.102 1 763 87 69 HIS N N 119.843 0.043 1 764 88 70 LEU H H 8.847 0.004 1 765 88 70 LEU HA H 3.771 0.004 1 766 88 70 LEU HB2 H 1.736 0.013 2 767 88 70 LEU HB3 H 1.439 0.006 2 768 88 70 LEU HD1 H 0.805 0.01 2 769 88 70 LEU HD2 H 0.772 0.005 2 770 88 70 LEU HG H 1.71 0.009 1 771 88 70 LEU C C 178.408 0.2 1 772 88 70 LEU CA C 57.393 0.044 1 773 88 70 LEU CB C 41.357 0.07 1 774 88 70 LEU CD1 C 25.253 0.096 2 775 88 70 LEU CD2 C 22.805 0.098 2 776 88 70 LEU CG C 26.929 0.051 1 777 88 70 LEU N N 122.77 0.029 1 778 89 71 ALA H H 7.307 0.003 1 779 89 71 ALA HA H 4.201 0.004 1 780 89 71 ALA HB H 1.319 0.006 1 781 89 71 ALA C C 176.832 0.2 1 782 89 71 ALA CA C 52.139 0.075 1 783 89 71 ALA CB C 19.173 0.059 1 784 89 71 ALA N N 117.998 0.03 1 785 90 72 GLY H H 7.523 0.008 1 786 90 72 GLY HA2 H 3.791 0.002 2 787 90 72 GLY HA3 H 3.585 0.01 2 788 90 72 GLY C C 173.507 0.2 1 789 90 72 GLY CA C 45.18 0.051 1 790 90 72 GLY N N 105.721 0.045 1 791 91 73 ILE H H 7.342 0.004 1 792 91 73 ILE HA H 2.531 0.004 1 793 91 73 ILE HB H 1.156 0.007 1 794 91 73 ILE HD1 H 0.151 0.011 1 795 91 73 ILE HG12 H 0.813 0.007 2 796 91 73 ILE HG13 H 0.101 0.015 2 797 91 73 ILE HG2 H 0.045 0.009 1 798 91 73 ILE C C 174.6 0.2 1 799 91 73 ILE CA C 62.359 0.076 1 800 91 73 ILE CB C 38.523 0.052 1 801 91 73 ILE CD1 C 14.132 0.036 1 802 91 73 ILE CG1 C 28.295 0.086 1 803 91 73 ILE CG2 C 17.038 0.025 1 804 91 73 ILE N N 119.4 0.021 1 805 92 74 LYS H H 6.596 0.005 1 806 92 74 LYS HA H 4.244 0.003 1 807 92 74 LYS HB2 H 1.624 0.018 2 808 92 74 LYS HB3 H 1.482 0.019 2 809 92 74 LYS HD2 H 1.974 0.014 2 810 92 74 LYS HD3 H 1.808 0.005 2 811 92 74 LYS HE2 H 3.099 0.01 2 812 92 74 LYS HE3 H 2.973 0.005 2 813 92 74 LYS CA C 56.127 0.032 1 814 92 74 LYS CB C 35.19 0.051 1 815 92 74 LYS CD C 28.012 0.2 1 816 92 74 LYS CE C 42.135 0.038 1 817 92 74 LYS N N 121.711 0.031 1 stop_ save_