data_5963 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N resonance assignment of hypothetical protein hi1723 from Haemophilus Influenzae ; _BMRB_accession_number 5963 _BMRB_flat_file_name bmr5963.str _Entry_type original _Submission_date 2003-10-02 _Accession_date 2003-10-02 _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 Yeh Deokcheon . . 2 Orban John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 594 "13C chemical shifts" 379 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-04-07 original author . stop_ _Original_release_date 2004-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: NMR assignment of HI1723 from Haemophilus influenzae - a sequence homologue from the iron sulfur cluster assembly (IscA) family ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15014238 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yeh 'Deok Cheon' . . 2 Liu Fang . . 3 Bonander Nicklas . . 4 Eisenstein Edward . . 5 Orban John . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 213 _Page_last 214 _Year 2004 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Whole-genome random sequencing and assembley of Haemophilus influenzae Rd. Science 269 July 28 496-512 (1995). ; _Citation_title 'Whole-genome random sequencing and assembly of Haemophilus influenzae Rd.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7542800 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fleischmann 'R D' D. . 2 Adams 'M D' D. . 3 White O . . 4 Clayton 'R A' A. . 5 Kirkness 'E F' F. . 6 Kerlavage 'A R' R. . 7 Bult 'C J' J. . 8 Tomb 'J F' F. . 9 Dougherty 'B A' A. . 10 Merrick 'J M' M. . stop_ _Journal_abbreviation Science _Journal_name_full 'Science (New York, N.Y.)' _Journal_volume 269 _Journal_issue 5223 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 496 _Page_last 512 _Year 1995 _Details ; An approach for genome analysis based on sequencing and assembly of unselected pieces of DNA from the whole chromosome has been applied to obtain the complete nucleotide sequence (1,830,137 base pairs) of the genome from the bacterium Haemophilus influenzae Rd. This approach eliminates the need for initial mapping efforts and is therefore applicable to the vast array of microbial species for which genome maps are unavailable. The H. influenzae Rd genome sequence (Genome Sequence DataBase accession number L42023) represents the only complete genome sequence from a free-living organism. ; save_ ################################## # Molecular system description # ################################## save_system_hi1723 _Saveframe_category molecular_system _Mol_system_name 'hypothetical protein hi1723' _Abbreviation_common hi1723 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hypothetical protein hi1723' $hi1723 stop_ _System_molecular_weight 12193.6 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hi1723 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'hypothetical protein hi1723' _Abbreviation_common hi1723 _Molecular_mass 12193.6 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MIDDMAVPLTFTDAAANKVK SLISEEENTDLKLRVYITGG GCSGFQYGFTFDEKVNDGDL TIEKSGVQLVIDPMSLQYLI GGTVDYTEGLEGSRFTVNNP NATSTCGCGSSFSI ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 ASP 4 ASP 5 MET 6 ALA 7 VAL 8 PRO 9 LEU 10 THR 11 PHE 12 THR 13 ASP 14 ALA 15 ALA 16 ALA 17 ASN 18 LYS 19 VAL 20 LYS 21 SER 22 LEU 23 ILE 24 SER 25 GLU 26 GLU 27 GLU 28 ASN 29 THR 30 ASP 31 LEU 32 LYS 33 LEU 34 ARG 35 VAL 36 TYR 37 ILE 38 THR 39 GLY 40 GLY 41 GLY 42 CYS 43 SER 44 GLY 45 PHE 46 GLN 47 TYR 48 GLY 49 PHE 50 THR 51 PHE 52 ASP 53 GLU 54 LYS 55 VAL 56 ASN 57 ASP 58 GLY 59 ASP 60 LEU 61 THR 62 ILE 63 GLU 64 LYS 65 SER 66 GLY 67 VAL 68 GLN 69 LEU 70 VAL 71 ILE 72 ASP 73 PRO 74 MET 75 SER 76 LEU 77 GLN 78 TYR 79 LEU 80 ILE 81 GLY 82 GLY 83 THR 84 VAL 85 ASP 86 TYR 87 THR 88 GLU 89 GLY 90 LEU 91 GLU 92 GLY 93 SER 94 ARG 95 PHE 96 THR 97 VAL 98 ASN 99 ASN 100 PRO 101 ASN 102 ALA 103 THR 104 SER 105 THR 106 CYS 107 GLY 108 CYS 109 GLY 110 SER 111 SER 112 PHE 113 SER 114 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2APN "Hi1723 Solution Structure" 100.00 114 100.00 100.00 7.01e-76 EMBL CBW30082 "conserved protein [Haemophilus influenzae 10810]" 100.00 114 100.00 100.00 7.01e-76 EMBL CBY80649 "conserved hypothetical protein [Haemophilus influenzae F3031]" 100.00 114 99.12 100.00 3.09e-75 EMBL CBY86832 "conserved hypothetical protein [Haemophilus influenzae F3047]" 100.00 114 99.12 100.00 3.09e-75 GB AAC23369 "conserved hypothetical protein [Haemophilus influenzae Rd KW20]" 100.00 114 100.00 100.00 7.01e-76 GB AAX88773 "conserved hypothetical protein [Haemophilus influenzae 86-028NP]" 100.00 114 99.12 100.00 3.09e-75 GB ABQ98108 "hypothetical protein CGSHiEE_03435 [Haemophilus influenzae PittEE]" 100.00 114 99.12 100.00 3.45e-75 GB ABQ99510 "methionine aminopeptidase [Haemophilus influenzae PittGG]" 100.00 114 99.12 100.00 3.09e-75 GB ADO80689 "Iron-sulfur cluster insertion protein ErpA [Haemophilus influenzae R2866]" 100.00 114 100.00 100.00 7.01e-76 REF NP_439864 "iron-sulfur cluster insertion protein ErpA [Haemophilus influenzae Rd KW20]" 100.00 114 100.00 100.00 7.01e-76 REF WP_005649956 "MULTISPECIES: iron-sulfur cluster insertion protein ErpA [Haemophilus]" 100.00 114 100.00 100.00 7.01e-76 REF WP_005654936 "iron-sulfur cluster insertion protein ErpA [Haemophilus influenzae]" 100.00 114 99.12 100.00 3.45e-75 REF WP_005670302 "iron-sulfur cluster insertion protein ErpA [Haemophilus influenzae]" 100.00 114 99.12 100.00 3.09e-75 REF WP_021035408 "iron-sulfur cluster insertion protein ErpA [Haemophilus influenzae]" 100.00 114 98.25 100.00 1.41e-74 SP A5UBF7 "RecName: Full=Iron-sulfur cluster insertion protein ErpA [Haemophilus influenzae PittEE]" 100.00 114 99.12 100.00 3.45e-75 SP A5UFF5 "RecName: Full=Iron-sulfur cluster insertion protein ErpA [Haemophilus influenzae PittGG]" 100.00 114 99.12 100.00 3.09e-75 SP P45344 "RecName: Full=Iron-sulfur cluster insertion protein ErpA [Haemophilus influenzae Rd KW20]" 100.00 114 100.00 100.00 7.01e-76 SP Q4QJM4 "RecName: Full=Iron-sulfur cluster insertion protein ErpA [Haemophilus influenzae 86-028NP]" 100.00 114 99.12 100.00 3.09e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hi1723 'Haemophilus influenzae' 727 Eubacteria . Haemophilus influenzae 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 $hi1723 'recombinant technology' . . . . . 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 $hi1723 1.0 mM '[U-95% 13C; U-90% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hi1723 1.0 mM '[U-90% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . n/a temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H2O C 13 protons ppm 0.0 . indirect . . . 0.251449530 H2O H 1 protons ppm 4.75 internal direct . . . 1.0 H2O N 15 protons ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'hypothetical protein hi1723' _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 MET CA C 54.114 0.338 1 2 . 1 MET CB C 31.134 0.152 1 3 . 1 MET HA H 4.474 0.022 1 4 . 1 MET HB2 H 2.035 0.003 1 5 . 1 MET HB3 H 2.035 0.003 1 6 . 1 MET HG2 H 2.567 0.045 1 7 . 1 MET HG3 H 2.567 0.045 1 8 . 1 MET H H 8.358 0.022 1 9 . 1 MET N N 123.161 0.144 1 10 . 2 ILE CA C 59.366 0.089 1 11 . 2 ILE CB C 36.825 0.189 1 12 . 2 ILE CD1 C 11.058 0.053 1 13 . 2 ILE CG1 C 25.532 0.071 1 14 . 2 ILE C C 175.923 0.4 1 15 . 2 ILE HA H 4.201 0.018 1 16 . 2 ILE HB H 1.873 0.009 1 17 . 2 ILE HD1 H 0.862 0.028 1 18 . 2 ILE HG12 H 1.457 0.032 2 19 . 2 ILE HG13 H 1.193 0.015 2 20 . 2 ILE HG2 H 0.934 0.05 1 21 . 2 ILE H H 8.252 0.03 1 22 . 2 ILE N N 121.058 0.136 1 23 . 3 ASP CA C 52.715 0.086 1 24 . 3 ASP CB C 39.237 0.174 1 25 . 3 ASP C C 176.163 0.4 1 26 . 3 ASP HA H 4.585 0.016 1 27 . 3 ASP HB2 H 2.674 0.01 1 28 . 3 ASP HB3 H 2.674 0.01 1 29 . 3 ASP H H 8.367 0.022 1 30 . 3 ASP N N 123.353 0.118 1 31 . 4 ASP CA C 53.024 0.22 1 32 . 4 ASP CB C 39.254 0.1 1 33 . 4 ASP C C 176.468 0.4 1 34 . 4 ASP HA H 4.559 0.019 1 35 . 4 ASP HB2 H 2.683 0.014 1 36 . 4 ASP HB3 H 2.683 0.014 1 37 . 4 ASP H H 8.302 0.017 1 38 . 4 ASP N N 120.088 0.291 1 39 . 5 MET CA C 53.492 0.048 1 40 . 5 MET CB C 30.952 0.199 1 41 . 5 MET CG C 30.507 0.028 1 42 . 5 MET C C 176.011 0.4 1 43 . 5 MET HA H 4.456 0.023 1 44 . 5 MET HB2 H 2.106 0.022 1 45 . 5 MET HB3 H 2.106 0.022 1 46 . 5 MET HG2 H 2.633 0.006 1 47 . 5 MET HG3 H 2.633 0.006 1 48 . 5 MET H H 8.244 0.015 1 49 . 5 MET N N 118.981 0.077 1 50 . 6 ALA CA C 50.81 0.114 1 51 . 6 ALA CB C 17.181 0.046 1 52 . 6 ALA C C 177.684 0.4 1 53 . 6 ALA HA H 4.335 0.019 1 54 . 6 ALA HB H 1.399 0.011 1 55 . 6 ALA H H 8.193 0.017 1 56 . 6 ALA N N 124.35 0.12 1 57 . 7 VAL CA C 57.702 0.027 1 58 . 7 VAL CB C 30.952 0.4 1 59 . 7 VAL HA H 4.431 0.023 1 60 . 7 VAL HB H 2.116 0.024 1 61 . 7 VAL HG1 H 1.018 0.006 2 62 . 7 VAL HG2 H 0.891 0.05 2 63 . 7 VAL H H 8.135 0.022 1 64 . 7 VAL N N 119.058 0.128 1 65 . 8 PRO CA C 62.045 0.135 1 66 . 8 PRO CB C 29.319 0.102 1 67 . 8 PRO C C 174.491 0.4 1 68 . 8 PRO HA H 4.562 0.008 1 69 . 8 PRO HB2 H 2.079 0.034 1 70 . 8 PRO HB3 H 2.079 0.034 1 71 . 8 PRO HD2 H 3.834 0.017 2 72 . 8 PRO HD3 H 3.643 0.012 2 73 . 9 LEU CA C 52.878 0.002 1 74 . 9 LEU CB C 43.688 0.094 1 75 . 9 LEU CD1 C 22.766 0.093 1 76 . 9 LEU CD2 C 24.769 0.124 1 77 . 9 LEU C C 174.998 0.4 1 78 . 9 LEU HA H 4.752 0.009 1 79 . 9 LEU HB2 H 1.428 0.016 2 80 . 9 LEU HB3 H 1.275 0.011 2 81 . 9 LEU HD1 H 0.652 0.011 2 82 . 9 LEU HD2 H 0.598 0.004 2 83 . 9 LEU H H 7.484 0.01 1 84 . 9 LEU N N 118.668 0.085 1 85 . 10 THR CA C 60.456 0.112 1 86 . 10 THR CB C 68.212 0.094 1 87 . 10 THR CG2 C 19.369 0.4 1 88 . 10 THR HA H 4.477 0.016 1 89 . 10 THR HB H 4.292 0.01 1 90 . 10 THR HG2 H 1.19 0.015 1 91 . 10 THR H H 8.397 0.013 1 92 . 10 THR N N 117.772 0.164 1 93 . 11 PHE CA C 50.712 0.233 1 94 . 11 PHE CB C 38.84 0.106 1 95 . 11 PHE CD1 C 131.172 0.065 1 96 . 11 PHE C C 175.2 0.4 1 97 . 11 PHE HA H 5.538 0.019 1 98 . 11 PHE HB2 H 3.344 0.024 2 99 . 11 PHE HB3 H 2.79 0.01 2 100 . 11 PHE HD1 H 7.052 0.014 1 101 . 11 PHE HD2 H 7.052 0.014 1 102 . 11 PHE HE1 H 7.062 0.007 1 103 . 11 PHE HE2 H 7.062 0.007 1 104 . 11 PHE H H 8.991 0.021 1 105 . 11 PHE HZ H 7.04 0.05 1 106 . 11 PHE N N 129.227 0.123 1 107 . 12 THR CA C 60.465 0.026 1 108 . 12 THR CB C 68.886 0.078 1 109 . 12 THR CG2 C 19.855 0.184 1 110 . 12 THR C C 174.288 0.4 1 111 . 12 THR HA H 4.282 0.007 1 112 . 12 THR HG1 H 6.096 0.004 1 113 . 12 THR HG2 H 1.311 0.006 1 114 . 12 THR H H 8.718 0.015 1 115 . 12 THR N N 114.869 0.103 1 116 . 13 ASP CA C 55.682 0.152 1 117 . 13 ASP CB C 38.211 0.11 1 118 . 13 ASP C C 178.191 0.4 1 119 . 13 ASP HA H 4.178 0.016 1 120 . 13 ASP HB2 H 2.607 0.008 1 121 . 13 ASP HB3 H 2.607 0.008 1 122 . 13 ASP H H 8.829 0.009 1 123 . 13 ASP N N 119.402 0.046 1 124 . 14 ALA CA C 53.306 0.234 1 125 . 14 ALA CB C 17.156 0.043 1 126 . 14 ALA C C 181.334 0.4 1 127 . 14 ALA HA H 4.165 0.012 1 128 . 14 ALA HB H 1.651 0.008 1 129 . 14 ALA H H 8.648 0.018 1 130 . 14 ALA N N 119.712 0.071 1 131 . 15 ALA CA C 53.294 0.008 1 132 . 15 ALA CB C 16.518 0.241 1 133 . 15 ALA C C 178.597 0.4 1 134 . 15 ALA HA H 4.159 0.014 1 135 . 15 ALA HB H 1.603 0.019 1 136 . 15 ALA H H 8.028 0.01 1 137 . 15 ALA N N 120.242 0.088 1 138 . 16 ALA CA C 53.394 0.128 1 139 . 16 ALA CB C 15.541 0.192 1 140 . 16 ALA C C 179.661 0.4 1 141 . 16 ALA HA H 3.637 0.019 1 142 . 16 ALA HB H 0.85 0.013 1 143 . 16 ALA H H 8.46 0.029 1 144 . 16 ALA N N 121.287 0.147 1 145 . 17 ASN CA C 53.785 0.109 1 146 . 17 ASN CB C 36.033 0.271 1 147 . 17 ASN C C 178.546 0.4 1 148 . 17 ASN HA H 4.367 0.011 1 149 . 17 ASN HB2 H 2.827 0.009 2 150 . 17 ASN HB3 H 2.691 0.017 2 151 . 17 ASN HD21 H 7.561 0.006 2 152 . 17 ASN HD22 H 7.01 0.002 2 153 . 17 ASN H H 8.709 0.013 1 154 . 17 ASN N N 114.843 0.119 1 155 . 17 ASN ND2 N 111.674 0.058 1 156 . 18 LYS CA C 55.203 0.135 1 157 . 18 LYS CB C 28.621 0.024 1 158 . 18 LYS CD C 28.813 0.4 1 159 . 18 LYS CE C 41.526 0.093 1 160 . 18 LYS C C 178.952 0.4 1 161 . 18 LYS HA H 4.346 0.017 1 162 . 18 LYS HB2 H 1.659 0.01 1 163 . 18 LYS HB3 H 1.659 0.01 1 164 . 18 LYS HD2 H -0.102 0.018 1 165 . 18 LYS HD3 H -0.102 0.018 1 166 . 18 LYS HE2 H 3.061 0.003 1 167 . 18 LYS HE3 H 3.061 0.003 1 168 . 18 LYS HG2 H 0.888 0.011 1 169 . 18 LYS HG3 H 0.888 0.011 1 170 . 18 LYS H H 7.655 0.01 1 171 . 18 LYS N N 121.423 0.075 1 172 . 19 VAL CA C 66.099 0.08 1 173 . 19 VAL CB C 29.561 0.004 1 174 . 19 VAL CG1 C 20.553 0.174 1 175 . 19 VAL CG2 C 24.369 0.048 1 176 . 19 VAL C C 177.266 0.4 1 177 . 19 VAL HA H 3.666 0.016 1 178 . 19 VAL HB H 2.505 0.015 1 179 . 19 VAL HG1 H 1.133 0.017 2 180 . 19 VAL HG2 H 1.334 0.014 2 181 . 19 VAL H H 8.508 0.012 1 182 . 19 VAL N N 119.447 0.075 1 183 . 20 LYS CA C 58.323 0.106 1 184 . 20 LYS CB C 30.435 0.113 1 185 . 20 LYS CE C 39.969 0.026 1 186 . 20 LYS CG C 23 0.4 1 187 . 20 LYS C C 179.205 0.4 1 188 . 20 LYS HA H 3.86 0.019 1 189 . 20 LYS HB2 H 1.906 0.014 1 190 . 20 LYS HB3 H 1.906 0.014 1 191 . 20 LYS HD2 H 2.001 0.05 1 192 . 20 LYS HD3 H 2.001 0.05 1 193 . 20 LYS HE2 H 2.989 0.007 1 194 . 20 LYS HE3 H 2.989 0.007 1 195 . 20 LYS HG2 H 1.478 0.015 1 196 . 20 LYS HG3 H 1.478 0.015 1 197 . 20 LYS H H 8.419 0.015 1 198 . 20 LYS N N 117.33 0.034 1 199 . 21 SER CA C 59.422 0.089 1 200 . 21 SER CB C 60.883 0.4 1 201 . 21 SER C C 176.873 0.4 1 202 . 21 SER HA H 4.261 0.007 1 203 . 21 SER HB2 H 4.007 0.033 1 204 . 21 SER HB3 H 4.007 0.033 1 205 . 21 SER H H 7.852 0.009 1 206 . 21 SER N N 113.718 0.119 1 207 . 22 LEU CA C 55.938 0.116 1 208 . 22 LEU CB C 40.367 0.098 1 209 . 22 LEU CD1 C 24.408 0.084 1 210 . 22 LEU CD2 C 20.597 0.165 1 211 . 22 LEU C C 180.219 0.4 1 212 . 22 LEU HA H 4.162 0.01 1 213 . 22 LEU HB2 H 1.757 0.003 1 214 . 22 LEU HB3 H 1.757 0.003 1 215 . 22 LEU HD1 H 0.964 0.009 2 216 . 22 LEU HD2 H 0.824 0.01 2 217 . 22 LEU H H 8.322 0.016 1 218 . 22 LEU N N 122.692 0.182 1 219 . 23 ILE CA C 62.666 0.075 1 220 . 23 ILE CB C 35.528 0.073 1 221 . 23 ILE CD1 C 12.147 0.4 1 222 . 23 ILE CG1 C 22.678 0.048 1 223 . 23 ILE CG2 C 15.503 0.053 1 224 . 23 ILE C C 178.191 0.4 1 225 . 23 ILE HA H 3.786 0.019 1 226 . 23 ILE HB H 2.079 0.012 1 227 . 23 ILE HD1 H 0.863 0.003 1 228 . 23 ILE HG12 H 1.426 0.008 2 229 . 23 ILE HG13 H 1.243 0.026 2 230 . 23 ILE HG2 H 0.729 0.01 1 231 . 23 ILE H H 8.484 0.014 1 232 . 23 ILE N N 115.901 0.159 1 233 . 24 SER CA C 59.081 0.202 1 234 . 24 SER CB C 61.086 0.096 1 235 . 24 SER C C 176.468 0.4 1 236 . 24 SER HA H 4.26 0.021 1 237 . 24 SER HB2 H 4.023 0.015 1 238 . 24 SER HB3 H 4.023 0.015 1 239 . 24 SER H H 7.688 0.008 1 240 . 24 SER N N 115.592 0.104 1 241 . 25 GLU CA C 56.007 0.071 1 242 . 25 GLU CB C 28.055 0.202 1 243 . 25 GLU CG C 34.423 0.4 1 244 . 25 GLU C C 177.786 0.4 1 245 . 25 GLU HA H 4.225 0.018 1 246 . 25 GLU HB2 H 2.17 0.046 2 247 . 25 GLU HB3 H 2.088 0.011 2 248 . 25 GLU HG2 H 2.431 0.003 1 249 . 25 GLU HG3 H 2.431 0.003 1 250 . 25 GLU H H 7.858 0.012 1 251 . 25 GLU N N 120.645 0.147 1 252 . 26 GLU CA C 54.153 0.088 1 253 . 26 GLU CB C 28.234 0.006 1 254 . 26 GLU HA H 4.223 0.05 1 255 . 26 GLU H H 7.75 0.006 1 256 . 26 GLU N N 117.291 0.049 1 257 . 27 GLU CA C 55.387 0.155 1 258 . 27 GLU CB C 26.683 0.046 1 259 . 27 GLU C C 176.062 0.4 1 260 . 27 GLU HA H 4.007 0.011 1 261 . 27 GLU HB2 H 2.099 0.023 1 262 . 27 GLU HB3 H 2.099 0.023 1 263 . 27 GLU HG2 H 2.282 0.05 1 264 . 27 GLU HG3 H 2.282 0.05 1 265 . 27 GLU H H 8.13 0.015 1 266 . 27 GLU N N 116.943 0.084 1 267 . 28 ASN CA C 50.489 0.082 1 268 . 28 ASN CB C 36.703 0.127 1 269 . 28 ASN HA H 4.91 0.022 1 270 . 28 ASN HB2 H 2.869 0.01 2 271 . 28 ASN HB3 H 2.694 0.019 2 272 . 28 ASN HD21 H 7.643 0.001 2 273 . 28 ASN HD22 H 7.174 0.004 2 274 . 28 ASN H H 7.808 0.011 1 275 . 28 ASN N N 114.823 0.102 1 276 . 28 ASN ND2 N 110.504 0.053 1 277 . 29 THR CA C 60.591 0.131 1 278 . 29 THR CB C 66.984 0.339 1 279 . 29 THR CG2 C 19.776 0.4 1 280 . 29 THR C C 174.795 0.4 1 281 . 29 THR HA H 4.414 0.008 1 282 . 29 THR HB H 4.184 0.012 1 283 . 29 THR HG2 H 1.222 0.008 1 284 . 29 THR H H 8.265 0.016 1 285 . 29 THR N N 112.5 0.067 1 286 . 30 ASP CA C 52.785 0.117 1 287 . 30 ASP CB C 39.343 0.129 1 288 . 30 ASP C C 175.961 0.4 1 289 . 30 ASP HA H 4.806 0.009 1 290 . 30 ASP HB2 H 2.865 0.016 2 291 . 30 ASP HB3 H 2.676 0.006 2 292 . 30 ASP H H 8.34 0.013 1 293 . 30 ASP N N 119.808 0.175 1 294 . 31 LEU CA C 54.339 0.049 1 295 . 31 LEU CB C 41.607 0.126 1 296 . 31 LEU CD1 C 23.313 0.109 1 297 . 31 LEU CD2 C 20.984 0.196 1 298 . 31 LEU C C 175.099 0.4 1 299 . 31 LEU HA H 3.934 0.017 1 300 . 31 LEU HB2 H 1.733 0.018 2 301 . 31 LEU HB3 H 1.645 0.023 2 302 . 31 LEU HD1 H 0.812 0.008 2 303 . 31 LEU HD2 H 0.771 0.01 2 304 . 31 LEU HG H 1.235 0.015 1 305 . 31 LEU H H 7.184 0.013 1 306 . 31 LEU N N 119.201 0.154 1 307 . 32 LYS CA C 52.808 0.1 1 308 . 32 LYS CB C 32.992 0.121 1 309 . 32 LYS C C 175.403 0.4 1 310 . 32 LYS HA H 4.639 0.006 1 311 . 32 LYS HB2 H 1.645 0.018 1 312 . 32 LYS HB3 H 1.645 0.018 1 313 . 32 LYS HE2 H 2.979 0.033 2 314 . 32 LYS HE3 H 2.793 0.05 2 315 . 32 LYS HG2 H 1.338 0.05 1 316 . 32 LYS HG3 H 1.338 0.05 1 317 . 32 LYS H H 7.942 0.009 1 318 . 32 LYS N N 118.864 0.094 1 319 . 33 LEU CA C 52.338 0.168 1 320 . 33 LEU CB C 40.765 0.126 1 321 . 33 LEU CD1 C 20.493 0.039 1 322 . 33 LEU CD2 C 23.786 0.079 1 323 . 33 LEU C C 173.223 0.4 1 324 . 33 LEU HA H 4.347 0.025 1 325 . 33 LEU HB2 H 1.094 0.011 1 326 . 33 LEU HB3 H 1.094 0.011 1 327 . 33 LEU HD1 H 0.062 0.022 2 328 . 33 LEU HD2 H 0.168 0.027 2 329 . 33 LEU H H 8.562 0.016 1 330 . 33 LEU N N 121.83 0.13 1 331 . 34 ARG CA C 51.678 0.2 1 332 . 34 ARG CB C 29.962 0.4 1 333 . 34 ARG CD C 40.241 0.4 1 334 . 34 ARG C C 175.302 0.4 1 335 . 34 ARG HA H 5.428 0.025 1 336 . 34 ARG HB2 H 1.761 0.012 1 337 . 34 ARG HB3 H 1.761 0.012 1 338 . 34 ARG HD2 H 3.462 0.021 1 339 . 34 ARG HD3 H 3.462 0.021 1 340 . 34 ARG H H 9.362 0.011 1 341 . 34 ARG N N 129.106 0.132 1 342 . 35 VAL CB C 31.896 0.011 1 343 . 35 VAL CG1 C 18.804 0.016 1 344 . 35 VAL CG2 C 19.924 0.4 1 345 . 35 VAL C C 173.984 0.4 1 346 . 35 VAL HA H 4.791 0.018 1 347 . 35 VAL HB H 1.573 0.012 1 348 . 35 VAL HG1 H 0.596 0.008 2 349 . 35 VAL HG2 H 0.461 0.015 2 350 . 35 VAL H H 7.66 0.008 1 351 . 35 VAL N N 124.338 0.058 1 352 . 36 TYR CA C 52.784 0.101 1 353 . 36 TYR CB C 39.011 0.223 1 354 . 36 TYR CD1 C 133.939 0.4 1 355 . 36 TYR CE1 C 117.689 0.4 1 356 . 36 TYR HA H 5.085 0.027 1 357 . 36 TYR HB2 H 2.969 0.006 2 358 . 36 TYR HB3 H 2.807 0.014 2 359 . 36 TYR HD1 H 6.623 0.014 1 360 . 36 TYR HD2 H 6.623 0.014 1 361 . 36 TYR HE1 H 6.454 0.017 1 362 . 36 TYR HE2 H 6.454 0.017 1 363 . 36 TYR H H 8.347 0.007 1 364 . 36 TYR N N 123.063 0.027 1 365 . 37 ILE CA C 57.001 0.156 1 366 . 37 ILE CB C 37.787 0.157 1 367 . 37 ILE CD1 C 11.577 0.042 1 368 . 37 ILE CG2 C 15.923 0.123 1 369 . 37 ILE C C 175.91 0.4 1 370 . 37 ILE HA H 4.756 0.016 1 371 . 37 ILE HB H 1.635 0.008 1 372 . 37 ILE HD1 H 0.431 0.011 1 373 . 37 ILE HG12 H 1.369 0.015 2 374 . 37 ILE HG13 H 1.285 0.003 2 375 . 37 ILE HG2 H 0.582 0.01 1 376 . 37 ILE H H 8.195 0.015 1 377 . 37 ILE N N 116.659 0.126 1 378 . 38 THR CA C 58.752 0.15 1 379 . 38 THR CB C 68.311 0.32 1 380 . 38 THR CG2 C 19.369 0.4 1 381 . 38 THR HA H 4.578 0.046 1 382 . 38 THR HB H 4.178 0.033 1 383 . 38 THR HG2 H 1.074 0.023 1 384 . 38 THR H H 8.662 0.025 1 385 . 38 THR N N 117.239 0.09 1 386 . 39 GLY CA C 43.459 0.056 1 387 . 39 GLY HA2 H 4.135 0.015 2 388 . 39 GLY HA3 H 3.918 0.021 2 389 . 39 GLY H H 8.21 0.006 1 390 . 39 GLY N N 109.29 0.154 1 391 . 40 GLY CA C 42.834 0.001 1 392 . 40 GLY C C 173.996 0.4 1 393 . 40 GLY HA2 H 4.003 0.017 2 394 . 40 GLY HA3 H 3.62 0.05 2 395 . 40 GLY H H 7.937 0.01 1 396 . 40 GLY N N 107.673 0.107 1 397 . 41 GLY CA C 43.235 0.267 1 398 . 41 GLY HA2 H 3.917 0.01 1 399 . 41 GLY HA3 H 3.917 0.01 1 400 . 41 GLY H H 8.175 0.019 1 401 . 41 GLY N N 107.658 0.118 1 402 . 42 CYS CA C 56.066 0.4 1 403 . 42 CYS CB C 30.252 0.4 1 404 . 42 CYS C C 174.579 0.4 1 405 . 42 CYS HB2 H 2.895 0.05 2 406 . 42 CYS HB3 H 2.74 0.05 2 407 . 43 SER CA C 56.467 0.119 1 408 . 43 SER CB C 61.711 0.211 1 409 . 43 SER C C 174.339 0.4 1 410 . 43 SER HA H 4.503 0.025 1 411 . 43 SER HB2 H 3.882 0.023 1 412 . 43 SER HB3 H 3.882 0.023 1 413 . 43 SER H H 8.33 0.026 1 414 . 43 SER N N 116.881 0.203 1 415 . 44 GLY CA C 43.016 0.032 1 416 . 44 GLY C C 173.223 0.4 1 417 . 44 GLY HA2 H 4.17 0.05 2 418 . 44 GLY HA3 H 3.716 0.002 2 419 . 44 GLY H H 7.799 0.021 1 420 . 44 GLY N N 109.116 0.09 1 421 . 45 PHE CA C 55.479 0.004 1 422 . 45 PHE CB C 38.807 0.096 1 423 . 45 PHE C C 174.744 0.4 1 424 . 45 PHE HA H 4.891 0.023 1 425 . 45 PHE HB2 H 2.753 0.01 1 426 . 45 PHE HB3 H 2.753 0.01 1 427 . 45 PHE HD1 H 6.971 0.005 1 428 . 45 PHE HD2 H 6.971 0.005 1 429 . 45 PHE HE1 H 7.105 0.004 1 430 . 45 PHE HE2 H 7.105 0.004 1 431 . 45 PHE H H 8.075 0.014 1 432 . 45 PHE N N 118.139 0.124 1 433 . 46 GLN CA C 52.073 0.172 1 434 . 46 GLN CB C 29.417 0.4 1 435 . 46 GLN CG C 34.368 0.4 1 436 . 46 GLN C C 174.288 0.4 1 437 . 46 GLN HA H 4.635 0.008 1 438 . 46 GLN HB2 H 1.921 0.004 2 439 . 46 GLN HB3 H 1.739 0.004 2 440 . 46 GLN HE21 H 7.352 0.003 2 441 . 46 GLN HE22 H 6.756 0.004 2 442 . 46 GLN HG2 H 2.178 0.023 1 443 . 46 GLN HG3 H 2.178 0.023 1 444 . 46 GLN H H 8.501 0.015 1 445 . 46 GLN N N 119.419 0.068 1 446 . 46 GLN NE2 N 111.235 0.109 1 447 . 47 TYR CA C 54.145 0.494 1 448 . 47 TYR CB C 39.436 0.09 1 449 . 47 TYR CD1 C 133.624 0.004 1 450 . 47 TYR CE1 C 118.225 0.4 1 451 . 47 TYR HA H 5.178 0.046 1 452 . 47 TYR HB2 H 2.703 0.017 2 453 . 47 TYR HB3 H 2.498 0.017 2 454 . 47 TYR HD1 H 6.808 0.024 1 455 . 47 TYR HD2 H 6.808 0.024 1 456 . 47 TYR HE1 H 6.792 0.031 1 457 . 47 TYR HE2 H 6.792 0.031 1 458 . 47 TYR H H 8.144 0.013 1 459 . 47 TYR N N 118.177 0.147 1 460 . 48 GLY CA C 41.596 0.129 1 461 . 48 GLY HA2 H 4.235 0.01 2 462 . 48 GLY HA3 H 2.843 0.004 2 463 . 48 GLY H H 8.454 0.019 1 464 . 48 GLY N N 109.072 0.277 1 465 . 49 PHE CA C 54.299 0.09 1 466 . 49 PHE CB C 40.907 0.131 1 467 . 49 PHE CD1 C 132.376 0.4 1 468 . 49 PHE CE1 C 130.814 0.4 1 469 . 49 PHE C C 176.011 0.4 1 470 . 49 PHE HA H 5.594 0.024 1 471 . 49 PHE HB2 H 2.781 0.011 2 472 . 49 PHE HB3 H 2.612 0.014 2 473 . 49 PHE HD1 H 6.971 0.009 1 474 . 49 PHE HD2 H 6.971 0.009 1 475 . 49 PHE HE1 H 6.976 0.006 1 476 . 49 PHE HE2 H 6.976 0.006 1 477 . 49 PHE H H 8.005 0.012 1 478 . 49 PHE N N 114.164 0.114 1 479 . 50 THR CA C 58.189 0.189 1 480 . 50 THR CB C 68.298 0.026 1 481 . 50 THR CG2 C 18.258 0.4 1 482 . 50 THR C C 171.601 0.4 1 483 . 50 THR HA H 4.636 0.013 1 484 . 50 THR HB H 4.276 0.023 1 485 . 50 THR HG2 H 1.108 0.007 1 486 . 50 THR H H 9.126 0.008 1 487 . 50 THR N N 115.859 0.238 1 488 . 51 PHE CA C 55.615 0.133 1 489 . 51 PHE CB C 38.22 0.089 1 490 . 51 PHE CD1 C 132.121 0.055 1 491 . 51 PHE C C 175.581 0.026 1 492 . 51 PHE HA H 5.621 0.022 1 493 . 51 PHE HB2 H 3.021 0.013 1 494 . 51 PHE HB3 H 3.021 0.013 1 495 . 51 PHE HD1 H 7.217 0.017 1 496 . 51 PHE HD2 H 7.217 0.017 1 497 . 51 PHE HE1 H 7.224 0.022 1 498 . 51 PHE HE2 H 7.224 0.022 1 499 . 51 PHE H H 8.455 0.017 1 500 . 51 PHE N N 122.202 0.116 1 501 . 52 ASP CA C 51.009 0.066 1 502 . 52 ASP CB C 43.834 0.187 1 503 . 52 ASP C C 175.758 0.4 1 504 . 52 ASP HA H 4.977 0.015 1 505 . 52 ASP HB2 H 2.676 0.018 2 506 . 52 ASP HB3 H 2.371 0.007 2 507 . 52 ASP H H 9.278 0.01 1 508 . 52 ASP N N 123.479 0.208 1 509 . 53 GLU CA C 54.584 0.085 1 510 . 53 GLU CB C 28.8 0.181 1 511 . 53 GLU CG C 34.326 0.104 1 512 . 53 GLU C C 176.975 0.4 1 513 . 53 GLU HA H 4.694 0.01 1 514 . 53 GLU HB2 H 1.99 0.015 1 515 . 53 GLU HB3 H 1.99 0.015 1 516 . 53 GLU HG2 H 2.254 0.008 2 517 . 53 GLU HG3 H 2.142 0.016 2 518 . 53 GLU H H 9.241 0.018 1 519 . 53 GLU N N 125.031 0.12 1 520 . 54 LYS CA C 54.346 0.109 1 521 . 54 LYS CB C 31.652 0.029 1 522 . 54 LYS CE C 39.993 0.01 1 523 . 54 LYS CG C 22.661 0.079 1 524 . 54 LYS C C 174.643 0.4 1 525 . 54 LYS HA H 4.238 0.02 1 526 . 54 LYS HB2 H 1.851 0.017 2 527 . 54 LYS HB3 H 1.699 0.016 2 528 . 54 LYS HD2 H 1.692 0.05 1 529 . 54 LYS HD3 H 1.692 0.05 1 530 . 54 LYS HE2 H 3.03 0.016 1 531 . 54 LYS HE3 H 3.03 0.016 1 532 . 54 LYS HG2 H 1.337 0.014 1 533 . 54 LYS HG3 H 1.337 0.014 1 534 . 54 LYS H H 8.293 0.012 1 535 . 54 LYS N N 121.848 0.029 1 536 . 55 VAL CA C 59.506 0.14 1 537 . 55 VAL CB C 31.165 0.202 1 538 . 55 VAL CG1 C 19.859 0.175 1 539 . 55 VAL CG2 C 18.978 0.163 1 540 . 55 VAL C C 176.163 0.4 1 541 . 55 VAL HA H 3.981 0.017 1 542 . 55 VAL HB H 1.908 0.011 1 543 . 55 VAL HG1 H 0.861 0.008 2 544 . 55 VAL HG2 H 0.785 0.012 2 545 . 55 VAL H H 7.944 0.016 1 546 . 55 VAL N N 120.77 0.106 1 547 . 56 ASN CA C 50.039 0.087 1 548 . 56 ASN CB C 38.742 0.223 1 549 . 56 ASN C C 175.961 0.4 1 550 . 56 ASN HA H 4.81 0.008 1 551 . 56 ASN HB2 H 2.63 0.006 2 552 . 56 ASN HB3 H 2.705 0.005 2 553 . 56 ASN HD21 H 7.939 0.003 2 554 . 56 ASN HD22 H 7.132 0.006 2 555 . 56 ASN H H 9.514 0.017 1 556 . 56 ASN N N 126.282 0.062 1 557 . 56 ASN ND2 N 116.192 0.097 1 558 . 57 ASP CA C 54.992 0.105 1 559 . 57 ASP CB C 38.545 0.205 1 560 . 57 ASP C C 177.431 0.4 1 561 . 57 ASP HA H 4.351 0.009 1 562 . 57 ASP HB2 H 2.609 0.012 1 563 . 57 ASP HB3 H 2.609 0.012 1 564 . 57 ASP H H 8.806 0.017 1 565 . 57 ASP N N 121.465 0.121 1 566 . 58 GLY CA C 43.209 0.103 1 567 . 58 GLY C C 174.44 0.4 1 568 . 58 GLY HA2 H 4.25 0.021 2 569 . 58 GLY HA3 H 3.699 0.018 2 570 . 58 GLY H H 8.773 0.011 1 571 . 58 GLY N N 113.66 0.049 1 572 . 59 ASP CA C 53.809 0.027 1 573 . 59 ASP CB C 39.872 0.074 1 574 . 59 ASP C C 176.316 0.4 1 575 . 59 ASP HA H 4.706 0.013 1 576 . 59 ASP HB2 H 2.916 0.007 2 577 . 59 ASP HB3 H 2.313 0.012 2 578 . 59 ASP H H 7.968 0.012 1 579 . 59 ASP N N 119.515 0.111 1 580 . 60 LEU CA C 52.196 0.056 1 581 . 60 LEU CB C 41.632 0.104 1 582 . 60 LEU CD1 C 22.265 0.096 1 583 . 60 LEU CD2 C 24.36 0.015 1 584 . 60 LEU C C 175.745 0.4 1 585 . 60 LEU HA H 4.713 0.016 1 586 . 60 LEU HB2 H 1.7 0.05 2 587 . 60 LEU HB3 H 1.635 0.012 2 588 . 60 LEU HD1 H 0.976 0.019 2 589 . 60 LEU HD2 H 0.885 0.015 2 590 . 60 LEU H H 8.876 0.01 1 591 . 60 LEU N N 123.549 0.161 1 592 . 61 THR CA C 57.701 0.035 1 593 . 61 THR CB C 68.909 0.134 1 594 . 61 THR CG2 C 19.924 0.4 1 595 . 61 THR C C 174.262 0.026 1 596 . 61 THR HA H 5.498 0.013 1 597 . 61 THR HB H 3.998 0.014 1 598 . 61 THR HG2 H 1.051 0.014 1 599 . 61 THR H H 8.127 0.024 1 600 . 61 THR N N 113.554 0.128 1 601 . 62 ILE CA C 58.291 0.134 1 602 . 62 ILE CB C 39.233 0.074 1 603 . 62 ILE CD1 C 12.704 0.002 1 604 . 62 ILE CG1 C 25.473 0.033 1 605 . 62 ILE CG2 C 16.577 0.055 1 606 . 62 ILE C C 173.781 0.4 1 607 . 62 ILE HA H 4.367 0.017 1 608 . 62 ILE HB H 1.696 0.012 1 609 . 62 ILE HD1 H 0.829 0.025 1 610 . 62 ILE HG12 H 1.413 0.014 2 611 . 62 ILE HG13 H 1.182 0.005 2 612 . 62 ILE HG2 H 1.061 0.017 1 613 . 62 ILE H H 9.062 0.012 1 614 . 62 ILE N N 123.522 0.174 1 615 . 63 GLU CA C 52.72 0.037 1 616 . 63 GLU CB C 30.173 0.128 1 617 . 63 GLU C C 176.062 0.4 1 618 . 63 GLU HA H 5.428 0.012 1 619 . 63 GLU HB2 H 2.075 0.003 2 620 . 63 GLU HB3 H 1.907 0.006 2 621 . 63 GLU HG2 H 2.308 0.006 1 622 . 63 GLU HG3 H 2.308 0.006 1 623 . 63 GLU H H 8.705 0.021 1 624 . 63 GLU N N 126.253 0.096 1 625 . 64 LYS CA C 54.316 0.228 1 626 . 64 LYS CB C 33.469 0.122 1 627 . 64 LYS CE C 40.244 0.4 1 628 . 64 LYS C C 174.998 0.4 1 629 . 64 LYS HA H 4.493 0.021 1 630 . 64 LYS HB2 H 1.706 0.015 2 631 . 64 LYS HB3 H 1.548 0.021 2 632 . 64 LYS HD2 H 1.94 0.05 1 633 . 64 LYS HD3 H 1.94 0.05 1 634 . 64 LYS HE2 H 2.951 0.038 1 635 . 64 LYS HE3 H 2.951 0.038 1 636 . 64 LYS HG2 H 1.267 0.009 1 637 . 64 LYS HG3 H 1.267 0.009 1 638 . 64 LYS H H 9.042 0.012 1 639 . 64 LYS N N 125.795 0.087 1 640 . 65 SER CA C 56.61 0.043 1 641 . 65 SER CB C 59.959 0.03 1 642 . 65 SER C C 174.643 0.4 1 643 . 65 SER HA H 4.116 0.013 1 644 . 65 SER HB2 H 3.998 0.014 2 645 . 65 SER HB3 H 3.784 0.017 2 646 . 65 SER H H 9.205 0.021 1 647 . 65 SER N N 118.042 0.221 1 648 . 66 GLY CA C 43.418 0.107 1 649 . 66 GLY HA2 H 4.182 0.007 2 650 . 66 GLY HA3 H 3.667 0.015 2 651 . 66 GLY H H 8.823 0.01 1 652 . 66 GLY N N 103.453 0.225 1 653 . 67 VAL CA C 57.902 0.075 1 654 . 67 VAL CB C 32.514 0.192 1 655 . 67 VAL CG1 C 20.484 0.011 1 656 . 67 VAL CG2 C 17.7 0.007 1 657 . 67 VAL C C 174.491 0.4 1 658 . 67 VAL HA H 4.725 0.017 1 659 . 67 VAL HB H 2.362 0.015 1 660 . 67 VAL HG1 H 0.936 0.013 2 661 . 67 VAL HG2 H 1.087 0.018 2 662 . 67 VAL H H 8.135 0.012 1 663 . 67 VAL N N 116.953 0.082 1 664 . 68 GLN CA C 52.915 0.273 1 665 . 68 GLN CB C 30.14 0.208 1 666 . 68 GLN CG C 32.776 0.092 1 667 . 68 GLN C C 173.73 0.4 1 668 . 68 GLN HA H 5.432 0.008 1 669 . 68 GLN HB2 H 2.068 0.018 1 670 . 68 GLN HB3 H 2.068 0.018 1 671 . 68 GLN HE21 H 7.491 0.007 2 672 . 68 GLN HE22 H 6.65 0.008 2 673 . 68 GLN HG2 H 2.311 0.025 2 674 . 68 GLN HG3 H 2.037 0.012 2 675 . 68 GLN H H 8.591 0.011 1 676 . 68 GLN N N 118.24 0.106 1 677 . 68 GLN NE2 N 109.668 0.044 1 678 . 69 LEU CA C 50.564 0.204 1 679 . 69 LEU CB C 42.795 0.101 1 680 . 69 LEU CD1 C 22.763 0.055 1 681 . 69 LEU CD2 C 24.334 0.072 1 682 . 69 LEU C C 175.454 0.4 1 683 . 69 LEU HA H 5.274 0.023 1 684 . 69 LEU HB2 H 1.115 0.017 1 685 . 69 LEU HB3 H 1.115 0.017 1 686 . 69 LEU HD1 H 0.49 0.012 2 687 . 69 LEU HD2 H 0.417 0.015 2 688 . 69 LEU H H 8.68 0.007 1 689 . 69 LEU N N 123.887 0.15 1 690 . 70 VAL CA C 57.206 0.063 1 691 . 70 VAL CB C 33.273 0.173 1 692 . 70 VAL CG1 C 18.754 0.103 1 693 . 70 VAL CG2 C 19.924 0.4 1 694 . 70 VAL C C 173.223 0.4 1 695 . 70 VAL HA H 5.332 0.015 1 696 . 70 VAL HB H 1.631 0.016 1 697 . 70 VAL HG1 H 0.812 0.015 2 698 . 70 VAL HG2 H 0.862 0.007 2 699 . 70 VAL H H 9.256 0.012 1 700 . 70 VAL N N 123.1 0.152 1 701 . 71 ILE CA C 57.956 0.4 1 702 . 71 ILE CB C 40.288 0.09 1 703 . 71 ILE CD1 C 13.82 0.011 1 704 . 71 ILE CG2 C 15.49 0.017 1 705 . 71 ILE C C 173.781 0.4 1 706 . 71 ILE HA H 4.805 0.021 1 707 . 71 ILE HB H 1.577 0.033 1 708 . 71 ILE HD1 H 0.58 0.012 1 709 . 71 ILE HG12 H 1.245 0.013 2 710 . 71 ILE HG13 H 1.041 0.01 2 711 . 71 ILE HG2 H 0.867 0.006 1 712 . 71 ILE H H 8.71 0.007 1 713 . 71 ILE N N 121.689 0.101 1 714 . 72 ASP CA C 51.21 0.001 1 715 . 72 ASP CB C 38.873 0.4 1 716 . 72 ASP HA H 5.424 0.016 1 717 . 72 ASP HB2 H 3.069 0.003 2 718 . 72 ASP HB3 H 2.536 0.004 2 719 . 72 ASP H H 8.737 0.019 1 720 . 72 ASP N N 127.113 0.18 1 721 . 73 PRO CA C 63.808 0.03 1 722 . 73 PRO CB C 29.932 0.4 1 723 . 73 PRO C C 179.256 0.4 1 724 . 73 PRO HA H 4.301 0.012 1 725 . 73 PRO HB2 H 2.356 0.017 1 726 . 73 PRO HB3 H 2.356 0.017 1 727 . 73 PRO HD2 H 3.947 0.019 2 728 . 73 PRO HD3 H 3.782 0.012 2 729 . 73 PRO HG2 H 2.115 0.03 1 730 . 73 PRO HG3 H 2.115 0.03 1 731 . 74 MET CA C 56.281 0.192 1 732 . 74 MET CB C 29.941 0.027 1 733 . 74 MET CG C 30.535 0.4 1 734 . 74 MET C C 178.901 0.4 1 735 . 74 MET HA H 4.378 0.014 1 736 . 74 MET HB2 H 2.229 0.009 1 737 . 74 MET HB3 H 2.229 0.009 1 738 . 74 MET HG2 H 2.709 0.01 2 739 . 74 MET HG3 H 2.605 0.016 2 740 . 74 MET H H 8.146 0.009 1 741 . 74 MET N N 118.923 0.12 1 742 . 75 SER CA C 60.006 0.4 1 743 . 75 SER C C 174.503 0.4 1 744 . 75 SER HA H 4.209 0.008 1 745 . 75 SER H H 8.836 0.011 1 746 . 75 SER N N 118.039 0.109 1 747 . 76 LEU CA C 56.112 0.06 1 748 . 76 LEU CB C 39.723 0.088 1 749 . 76 LEU CD1 C 21.473 0.219 1 750 . 76 LEU CD2 C 24.38 0.014 1 751 . 76 LEU C C 177.482 0.4 1 752 . 76 LEU HA H 3.794 0.015 1 753 . 76 LEU HB2 H 1.597 0.011 2 754 . 76 LEU HB3 H 1.401 0.007 2 755 . 76 LEU HD1 H 0.764 0.009 2 756 . 76 LEU HD2 H 0.88 0.011 2 757 . 76 LEU H H 8.213 0.016 1 758 . 76 LEU N N 118.945 0.075 1 759 . 77 GLN CA C 56.455 0.116 1 760 . 77 GLN CB C 26.19 0.152 1 761 . 77 GLN CG C 31.542 0.068 1 762 . 77 GLN C C 177.228 0.4 1 763 . 77 GLN HA H 3.847 0.007 1 764 . 77 GLN HB2 H 1.887 0.03 1 765 . 77 GLN HB3 H 1.887 0.03 1 766 . 77 GLN HE21 H 7.412 0.008 2 767 . 77 GLN HE22 H 6.866 0.01 2 768 . 77 GLN HG2 H 2.156 0.043 1 769 . 77 GLN HG3 H 2.156 0.043 1 770 . 77 GLN H H 7.222 0.015 1 771 . 77 GLN N N 112.923 0.232 1 772 . 77 GLN NE2 N 111.261 0.067 1 773 . 78 TYR CA C 56.984 0.244 1 774 . 78 TYR CB C 37.03 0.095 1 775 . 78 TYR CD1 C 133.626 0.4 1 776 . 78 TYR CE1 C 118.243 0.036 1 777 . 78 TYR HA H 4.383 0.023 1 778 . 78 TYR HB2 H 2.893 0.015 2 779 . 78 TYR HB3 H 2.718 0.018 2 780 . 78 TYR HD1 H 7.008 0.013 1 781 . 78 TYR HD2 H 7.008 0.013 1 782 . 78 TYR HE1 H 6.697 0.046 1 783 . 78 TYR HE2 H 6.697 0.046 1 784 . 78 TYR H H 7.23 0.013 1 785 . 78 TYR N N 114.076 0.137 1 786 . 79 LEU CA C 52.455 0.134 1 787 . 79 LEU CB C 42.474 0.083 1 788 . 79 LEU CD1 C 24.049 0.015 1 789 . 79 LEU CD2 C 22.654 0.098 1 790 . 79 LEU C C 175.555 0.4 1 791 . 79 LEU HA H 4.349 0.014 1 792 . 79 LEU HB2 H 1.622 0.028 2 793 . 79 LEU HB3 H 1.427 0.017 2 794 . 79 LEU HD1 H 0.587 0.017 2 795 . 79 LEU HD2 H 0.563 0.015 2 796 . 79 LEU H H 7.637 0.006 1 797 . 79 LEU N N 118.29 0.075 1 798 . 80 ILE CA C 61.118 0.148 1 799 . 80 ILE CB C 35.839 0.131 1 800 . 80 ILE CG2 C 14.925 0.4 1 801 . 80 ILE C C 176.823 0.4 1 802 . 80 ILE HA H 3.774 0.017 1 803 . 80 ILE HB H 1.867 0.027 1 804 . 80 ILE HD1 H 0.832 0.007 1 805 . 80 ILE HG12 H 1.435 0.022 2 806 . 80 ILE HG13 H 1.217 0.016 2 807 . 80 ILE HG2 H 0.932 0.006 1 808 . 80 ILE H H 7.286 0.017 1 809 . 80 ILE N N 118.793 0.083 1 810 . 81 GLY CA C 42.78 0.193 1 811 . 81 GLY C C 175.403 0.4 1 812 . 81 GLY HA2 H 4.266 0.023 2 813 . 81 GLY HA3 H 3.711 0.024 2 814 . 81 GLY H H 9.189 0.008 1 815 . 81 GLY N N 114.935 0.084 1 816 . 82 GLY CA C 42.69 0.199 1 817 . 82 GLY C C 172.564 0.4 1 818 . 82 GLY HA2 H 4.527 0.02 2 819 . 82 GLY HA3 H 3.605 0.009 2 820 . 82 GLY H H 8.883 0.012 1 821 . 82 GLY N N 108.493 0.101 1 822 . 83 THR CA C 59.913 0.076 1 823 . 83 THR CB C 70.272 0.275 1 824 . 83 THR CG2 C 20.347 0.231 1 825 . 83 THR C C 173.73 0.4 1 826 . 83 THR HA H 5.124 0.029 1 827 . 83 THR HB H 3.919 0.011 1 828 . 83 THR HG2 H 1.067 0.009 1 829 . 83 THR H H 8.551 0.018 1 830 . 83 THR N N 114.62 0.113 1 831 . 84 VAL CA C 60.396 0.131 1 832 . 84 VAL CB C 30.088 0.195 1 833 . 84 VAL CG1 C 19.93 0.012 1 834 . 84 VAL CG2 C 19.967 0.085 1 835 . 84 VAL C C 172.767 0.4 1 836 . 84 VAL HA H 4.854 0.027 1 837 . 84 VAL HB H 2.034 0.023 1 838 . 84 VAL HG1 H 0.929 0.017 2 839 . 84 VAL HG2 H 1.053 0.015 2 840 . 84 VAL H H 9.419 0.015 1 841 . 84 VAL N N 128.4 0.151 1 842 . 85 ASP CA C 48.861 0.078 1 843 . 85 ASP CB C 44.38 0.126 1 844 . 85 ASP C C 174.237 0.4 1 845 . 85 ASP HA H 5.614 0.012 1 846 . 85 ASP HB2 H 2.647 0.014 2 847 . 85 ASP HB3 H 2.329 0.011 2 848 . 85 ASP H H 8.949 0.011 1 849 . 85 ASP N N 127.105 0.176 1 850 . 86 TYR CA C 55.864 0.268 1 851 . 86 TYR CB C 40.036 0.005 1 852 . 86 TYR CD1 C 133.021 0.048 1 853 . 86 TYR CE1 C 117.689 0.4 1 854 . 86 TYR C C 173.603 0.026 1 855 . 86 TYR HA H 4.803 0.013 1 856 . 86 TYR HB2 H 2.441 0.022 2 857 . 86 TYR HB3 H 2.163 0.013 2 858 . 86 TYR HD1 H 5.919 0.015 1 859 . 86 TYR HD2 H 5.919 0.015 1 860 . 86 TYR HE1 H 6.304 0.015 1 861 . 86 TYR HE2 H 6.304 0.015 1 862 . 86 TYR H H 8.559 0.007 1 863 . 86 TYR N N 121.103 0.13 1 864 . 87 THR CA C 58.043 0.057 1 865 . 87 THR CB C 68.973 0.183 1 866 . 87 THR CG2 C 18.813 0.4 1 867 . 87 THR C C 171.652 0.4 1 868 . 87 THR HA H 4.269 0.011 1 869 . 87 THR HB H 3.813 0.015 1 870 . 87 THR HG2 H 0.991 0.016 1 871 . 87 THR H H 7.93 0.011 1 872 . 87 THR N N 120.113 0.093 1 873 . 88 GLU CA C 53.364 0.039 1 874 . 88 GLU CB C 29.158 0.131 1 875 . 88 GLU CG C 34.262 0.055 1 876 . 88 GLU C C 175.859 0.4 1 877 . 88 GLU HA H 4.467 0.013 1 878 . 88 GLU HB2 H 1.863 0.025 1 879 . 88 GLU HB3 H 1.863 0.025 1 880 . 88 GLU HG2 H 2.122 0.01 1 881 . 88 GLU HG3 H 2.122 0.01 1 882 . 88 GLU H H 8.185 0.019 1 883 . 88 GLU N N 122.333 0.16 1 884 . 89 GLY CA C 42.764 0.307 1 885 . 89 GLY C C 174.491 0.4 1 886 . 89 GLY HA2 H 4.234 0.006 2 887 . 89 GLY HA3 H 4 0.02 2 888 . 89 GLY H H 7.884 0.011 1 889 . 89 GLY N N 110.391 0.097 1 890 . 90 LEU CA C 55.522 0.097 1 891 . 90 LEU CB C 39.988 0.074 1 892 . 90 LEU CD1 C 22.827 0.068 1 893 . 90 LEU CD2 C 21.64 0.085 1 894 . 90 LEU C C 178.901 0.4 1 895 . 90 LEU HA H 4.101 0.012 1 896 . 90 LEU HB2 H 1.68 0.01 2 897 . 90 LEU HB3 H 1.572 0.013 2 898 . 90 LEU HD1 H 0.915 0.002 2 899 . 90 LEU HD2 H 0.874 0.002 2 900 . 90 LEU H H 8.651 0.029 1 901 . 90 LEU N N 122.403 0.094 1 902 . 91 GLU CA C 54.46 0.088 1 903 . 91 GLU CB C 27.55 0.218 1 904 . 91 GLU C C 176.011 0.4 1 905 . 91 GLU HA H 4.337 0.023 1 906 . 91 GLU HB2 H 2.162 0.021 2 907 . 91 GLU HB3 H 1.896 0.02 2 908 . 91 GLU HG2 H 2.196 0.013 1 909 . 91 GLU HG3 H 2.196 0.013 1 910 . 91 GLU H H 8.813 0.021 1 911 . 91 GLU N N 115.782 0.077 1 912 . 92 GLY CA C 42.368 0.135 1 913 . 92 GLY HA2 H 4.382 0.023 2 914 . 92 GLY HA3 H 3.823 0.015 2 915 . 92 GLY H H 7.637 0.007 1 916 . 92 GLY N N 107.653 0.149 1 917 . 93 SER CA C 55.536 0.056 1 918 . 93 SER CB C 62.111 0.069 1 919 . 93 SER C C 173.68 0.4 1 920 . 93 SER HA H 5.005 0.014 1 921 . 93 SER HB2 H 3.711 0.025 1 922 . 93 SER HB3 H 3.711 0.025 1 923 . 93 SER H H 8.449 0.021 1 924 . 93 SER N N 117.341 0.025 1 925 . 94 ARG CA C 53.135 0.4 1 926 . 94 ARG CB C 30.077 0.4 1 927 . 94 ARG HA H 4.591 0.007 1 928 . 94 ARG HD2 H 3.071 0.001 1 929 . 94 ARG HD3 H 3.071 0.001 1 930 . 94 ARG H H 8.118 0.016 1 931 . 94 ARG N N 119.15 0.182 1 932 . 95 PHE CA C 56.449 0.07 1 933 . 95 PHE CB C 36.522 0.4 1 934 . 95 PHE CD1 C 132.059 0.033 1 935 . 95 PHE C C 175.758 0.4 1 936 . 95 PHE HA H 5.128 0.024 1 937 . 95 PHE HB2 H 1.937 0.012 2 938 . 95 PHE HB3 H 1.693 0.027 2 939 . 95 PHE HD1 H 7.122 0.017 1 940 . 95 PHE HD2 H 7.122 0.017 1 941 . 95 PHE HE1 H 6.966 0.011 1 942 . 95 PHE HE2 H 6.966 0.011 1 943 . 95 PHE H H 8.26 0.008 1 944 . 95 PHE N N 119.014 0.003 1 945 . 96 THR CA C 58.223 0.072 1 946 . 96 THR CB C 69.851 0.026 1 947 . 96 THR CG2 C 19.369 0.4 1 948 . 96 THR C C 175.809 0.4 1 949 . 96 THR HA H 4.829 0.008 1 950 . 96 THR HB H 4.037 0.028 1 951 . 96 THR HG2 H 1.021 0.019 1 952 . 96 THR H H 8.752 0.014 1 953 . 96 THR N N 112.446 0.089 1 954 . 97 VAL CA C 58.263 0.019 1 955 . 97 VAL CB C 32.244 0.089 1 956 . 97 VAL CG1 C 19.805 0.207 1 957 . 97 VAL CG2 C 19.928 0.013 1 958 . 97 VAL C C 174.947 0.4 1 959 . 97 VAL HA H 4.959 0.014 1 960 . 97 VAL HB H 1.288 0.017 1 961 . 97 VAL HG1 H 0.462 0.013 2 962 . 97 VAL HG2 H 0.523 0.019 2 963 . 97 VAL H H 7.663 0.006 1 964 . 97 VAL N N 118.558 0.039 1 965 . 98 ASN CA C 50.295 0.4 1 966 . 98 ASN CB C 38.91 0.4 1 967 . 98 ASN HA H 4.781 0.003 1 968 . 98 ASN HB2 H 2.741 0.008 1 969 . 98 ASN HB3 H 2.741 0.008 1 970 . 98 ASN HD21 H 7.548 0.004 2 971 . 98 ASN HD22 H 7.08 0.005 2 972 . 98 ASN H H 8.768 0.009 1 973 . 98 ASN N N 123.894 0.07 1 974 . 98 ASN ND2 N 112.236 0.054 1 975 . 99 ASN HA H 4.334 0.008 1 976 . 99 ASN HB2 H 3.081 0.003 2 977 . 99 ASN HB3 H 2.569 0.008 2 978 . 99 ASN HD21 H 7.501 0.006 2 979 . 99 ASN HD22 H 6.915 0.005 2 980 . 99 ASN ND2 N 110.02 0.069 1 981 . 100 PRO CA C 61.927 0.4 1 982 . 100 PRO CB C 30.081 0.4 1 983 . 100 PRO C C 176.835 0.4 1 984 . 100 PRO HA H 4.469 0.005 1 985 . 100 PRO HB2 H 2.271 0.05 2 986 . 100 PRO HB3 H 2.028 0.05 2 987 . 100 PRO HD2 H 3.862 0.023 2 988 . 100 PRO HD3 H 3.684 0.014 2 989 . 100 PRO HG2 H 2.026 0.002 1 990 . 100 PRO HG3 H 2.026 0.002 1 991 . 101 ASN CA C 51.645 0.4 1 992 . 101 ASN CB C 37.045 0.4 1 993 . 101 ASN C C 174.998 0.4 1 994 . 101 ASN HA H 4.715 0.007 1 995 . 101 ASN HB2 H 2.881 0.003 2 996 . 101 ASN HB3 H 2.795 0.013 2 997 . 101 ASN HD21 H 7.634 0.092 2 998 . 101 ASN HD22 H 7.228 0.004 2 999 . 101 ASN H H 8.225 0.005 1 1000 . 101 ASN N N 115.759 0.04 1 1001 . 101 ASN ND2 N 113.976 0.068 1 1002 . 102 ALA CA C 50.87 0.046 1 1003 . 102 ALA CB C 17.669 0.174 1 1004 . 102 ALA HA H 4.436 0.012 1 1005 . 102 ALA HB H 1.487 0.022 1 1006 . 102 ALA H H 7.871 0.015 1 1007 . 102 ALA N N 122.605 0.149 1 1008 . 103 THR CA C 60.07 0.288 1 1009 . 103 THR CB C 68.107 0.319 1 1010 . 103 THR CG2 C 19.369 0.4 1 1011 . 103 THR HA H 4.446 0.006 1 1012 . 103 THR HB H 4.304 0.001 1 1013 . 103 THR HG2 H 1.23 0.024 1 1014 . 103 THR H H 8.205 0.033 1 1015 . 103 THR N N 112.152 0.165 1 1016 . 104 SER CA C 56.331 0.4 1 1017 . 104 SER CB C 61.906 0.4 1 1018 . 104 SER HA H 4.419 0.05 1 1019 . 104 SER HB2 H 3.918 0.012 1 1020 . 104 SER HB3 H 3.918 0.012 1 1021 . 104 SER H H 8.308 0.008 1 1022 . 104 SER N N 116.815 0.036 1 1023 . 105 THR CA C 60.169 0.346 1 1024 . 105 THR CB C 67.816 0.187 1 1025 . 105 THR HA H 4.424 0.023 1 1026 . 105 THR HB H 4.316 0.008 1 1027 . 105 THR HG2 H 1.219 0.005 1 1028 . 105 THR H H 8.27 0.016 1 1029 . 105 THR N N 114.655 0.146 1 1030 . 106 CYS CA C 56.317 0.365 1 1031 . 106 CYS CB C 26.262 0.4 1 1032 . 106 CYS HA H 4.551 0.031 1 1033 . 106 CYS HB2 H 3.011 0.05 1 1034 . 106 CYS HB3 H 3.011 0.05 1 1035 . 106 CYS H H 8.392 0.039 1 1036 . 106 CYS N N 117.392 0.085 1 1037 . 107 GLY CA C 43.534 0.4 1 1038 . 107 GLY HA2 H 4.031 0.011 1 1039 . 107 GLY HA3 H 4.031 0.011 1 1040 . 107 GLY H H 8.593 0.015 1 1041 . 107 GLY N N 110.85 0.131 1 1042 . 108 CYS CA C 54.875 0.4 1 1043 . 108 CYS CB C 28.064 0.4 1 1044 . 108 CYS HB2 H 2.967 0.05 1 1045 . 108 CYS HB3 H 2.967 0.05 1 1046 . 108 CYS H H 8.347 0.005 1 1047 . 108 CYS N N 118.146 0.169 1 1048 . 109 GLY CA C 43.499 0.065 1 1049 . 109 GLY C C 174.174 0.4 1 1050 . 109 GLY HA2 H 4.242 0.05 2 1051 . 109 GLY HA3 H 3.994 0.05 2 1052 . 109 GLY H H 8.424 0.013 1 1053 . 109 GLY N N 109.274 0.167 1 1054 . 110 SER CA C 60.028 0.4 1 1055 . 110 SER CB C 62.275 0.18 1 1056 . 110 SER C C 174.681 0.4 1 1057 . 110 SER HB2 H 4.044 0.05 2 1058 . 110 SER HB3 H 3.885 0.008 2 1059 . 110 SER H H 8.286 0.026 1 1060 . 110 SER N N 115.016 0.106 1 1061 . 111 SER CA C 56.444 0.4 1 1062 . 111 SER HA H 4.552 0.028 1 1063 . 111 SER HB2 H 3.839 0.02 1 1064 . 111 SER HB3 H 3.839 0.02 1 1065 . 111 SER H H 8.36 0.019 1 1066 . 111 SER N N 116.937 0.176 1 1067 . 112 PHE CA C 55.448 0.4 1 1068 . 112 PHE CB C 38.088 0.4 1 1069 . 112 PHE C C 175.264 0.4 1 1070 . 112 PHE HB2 H 3.165 0.015 2 1071 . 112 PHE HB3 H 3.017 0.003 2 1072 . 112 PHE HD1 H 7.216 0.013 1 1073 . 112 PHE HD2 H 7.216 0.013 1 1074 . 112 PHE H H 8.237 0.003 1 1075 . 112 PHE N N 120.936 0.035 1 1076 . 113 SER CA C 56.187 0.103 1 1077 . 113 SER CB C 62.174 0.4 1 1078 . 113 SER C C 173.122 0.4 1 1079 . 113 SER HA H 4.537 0.002 1 1080 . 113 SER HB2 H 3.843 0.003 1 1081 . 113 SER HB3 H 3.843 0.003 1 1082 . 113 SER H H 8.234 0.013 1 1083 . 113 SER N N 117.358 0.073 1 1084 . 114 ILE HA H 4.143 0.05 1 1085 . 114 ILE HB H 1.868 0.05 1 1086 . 114 ILE HD1 H 0.879 0.05 1 1087 . 114 ILE HG12 H 1.448 0.05 2 1088 . 114 ILE HG13 H 1.155 0.05 2 1089 . 114 ILE HG2 H 0.918 0.05 1 1090 . 114 ILE H H 7.818 0.008 1 1091 . 114 ILE N N 126.003 0.08 1 stop_ save_