data_6751 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Asl1650, an Acyl Carrier Protein from Anabaena sp. PCC 7120 with a Variant Phosphopantetheinylation-Site Sequence ; _BMRB_accession_number 6751 _BMRB_flat_file_name bmr6751.str _Entry_type original _Submission_date 2005-07-26 _Accession_date 2005-07-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson Margaret A . 2 Peti Wolfgang . . 3 Herrmann Torsten . . 4 Wilson Ian A . 5 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" 537 "13C chemical shifts" 360 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-10 update author 'update the citation' 2005-08-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of Asl1650, an acyl carrier protein from Anabaena sp. PCC 7120 with a variant phosphopantetheinylation-site sequence ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16597827 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson Margaret A. . 2 Peti Wolfgang . . 3 Herrmann Torsten . . 4 Wilson Ian A. . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 15 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1030 _Page_last 1041 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Asl1650 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Asl1650 $Hypothetical_protein_Asl1650 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Hypothetical_protein_Asl1650 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Asl1650 _Molecular_mass 10080.4 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; GSHMKTIQPASVEDIQSWLI DQFAQQLDVDPDDIDMEESF DNYDLNSSKALILLGRLEKW LGKELNPVLIFNYPTIAQLA KRLGELYL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 LYS 6 THR 7 ILE 8 GLN 9 PRO 10 ALA 11 SER 12 VAL 13 GLU 14 ASP 15 ILE 16 GLN 17 SER 18 TRP 19 LEU 20 ILE 21 ASP 22 GLN 23 PHE 24 ALA 25 GLN 26 GLN 27 LEU 28 ASP 29 VAL 30 ASP 31 PRO 32 ASP 33 ASP 34 ILE 35 ASP 36 MET 37 GLU 38 GLU 39 SER 40 PHE 41 ASP 42 ASN 43 TYR 44 ASP 45 LEU 46 ASN 47 SER 48 SER 49 LYS 50 ALA 51 LEU 52 ILE 53 LEU 54 LEU 55 GLY 56 ARG 57 LEU 58 GLU 59 LYS 60 TRP 61 LEU 62 GLY 63 LYS 64 GLU 65 LEU 66 ASN 67 PRO 68 VAL 69 LEU 70 ILE 71 PHE 72 ASN 73 TYR 74 PRO 75 THR 76 ILE 77 ALA 78 GLN 79 LEU 80 ALA 81 LYS 82 ARG 83 LEU 84 GLY 85 GLU 86 LEU 87 TYR 88 LEU 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 2AFD "Solution Structure Of Asl1650, An Acyl Carrier Protein From Anabaena Sp. Pcc 7120 With A Variant Phosphopantetheinylation-Site " 100.00 88 100.00 100.00 9.14e-56 PDB 2AFE "Solution Structure Of Asl1650, An Acyl Carrier Protein From Anabaena Sp. Pcc 7120 With A Variant Phosphopantetheinylation-Site " 100.00 88 100.00 100.00 9.14e-56 DBJ BAB78016 "asl1650 [Nostoc sp. PCC 7120]" 96.59 85 98.82 98.82 2.55e-52 REF NP_485690 "hypothetical protein asl1650 [Nostoc sp. PCC 7120]" 96.59 85 98.82 98.82 2.55e-52 REF WP_010995819 "phosphopantetheine-binding protein [Nostoc sp. PCC 7120]" 96.59 85 98.82 98.82 2.55e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hypothetical_protein_Asl1650 'Anabaena sp. PCC 7120' 103690 Eubacteria . Anabaena 'sp. PCC 7120' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Hypothetical_protein_Asl1650 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3)-RIL plasmid pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mM NaN3 added to prevent microbial growth' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hypothetical_protein_Asl1650 2 mM '[U-15N; U-13C]' 'phosphate buffer' 20 mM . NaCl 250 mM . NaN3 2 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hypothetical_protein_Asl1650 2 mM [U-15N] 'phosphate buffer' 20 mM . NaCl 250 mM . NaN3 2 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hypothetical_protein_Asl1650 2 mM . 'phosphate buffer' 20 mM . NaCl 250 mM . NaN3 2 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_900MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_15N-resolved_[1H,1H]-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-resolved [1H,1H]-TOCSY' _Sample_label . save_ save_HC(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CCO)NH _Sample_label . save_ save_HC(C)H-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-TOCSY _Sample_label . save_ save_2D_[1H,1H]-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H,1H]-COSY' _Sample_label . save_ save_2D_[1H,1H]-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H,1H]-TOCSY' _Sample_label . save_ save_2D_[1H,1H]-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H,1H]-NOESY' _Sample_label . save_ save_3D_15N-resolved_[1H,1H]-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-resolved [1H,1H]-NOESY' _Sample_label . save_ save_3D_13C-resolved_[1H,1H]-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-resolved [1H,1H]-NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.25 0.01 M pH 6.0 0.2 pH temperature 303 0.02 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl 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_chem_shift_list_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_referencing _Mol_system_component_name Asl1650 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER HA H 4.464 0.02 1 2 2 2 SER HB2 H 3.813 0.02 2 3 2 2 SER HB3 H 3.813 0.02 2 4 2 2 SER CA C 58.185 0.25 1 5 2 2 SER CB C 63.935 0.25 1 6 3 3 HIS HA H 4.691 0.02 1 7 3 3 HIS HB2 H 3.254 0.02 2 8 3 3 HIS HB3 H 3.149 0.02 2 9 3 3 HIS HD2 H 7.192 0.02 1 10 3 3 HIS HE1 H 8.321 0.02 1 11 3 3 HIS C C 174.606 0.25 1 12 3 3 HIS CA C 55.685 0.25 1 13 3 3 HIS CB C 29.435 0.25 1 14 4 4 MET H H 8.357 0.02 1 15 4 4 MET HA H 4.442 0.02 1 16 4 4 MET HB2 H 2.056 0.02 2 17 4 4 MET HB3 H 1.969 0.02 2 18 4 4 MET HG2 H 2.551 0.02 2 19 4 4 MET HG3 H 2.489 0.02 2 20 4 4 MET C C 175.994 0.25 1 21 4 4 MET CA C 55.685 0.25 1 22 4 4 MET CB C 32.889 0.25 1 23 4 4 MET CG C 31.685 0.25 1 24 4 4 MET N N 121.664 0.2 1 25 5 5 LYS H H 8.398 0.02 1 26 5 5 LYS HA H 4.398 0.02 1 27 5 5 LYS HB2 H 1.868 0.02 2 28 5 5 LYS HB3 H 1.801 0.02 2 29 5 5 LYS HG2 H 1.485 0.02 2 30 5 5 LYS HG3 H 1.433 0.02 2 31 5 5 LYS HD2 H 1.701 0.02 2 32 5 5 LYS HD3 H 1.701 0.02 2 33 5 5 LYS HE2 H 3 0.02 2 34 5 5 LYS HE3 H 3 0.02 2 35 5 5 LYS C C 176.593 0.25 1 36 5 5 LYS CA C 56.435 0.25 1 37 5 5 LYS CB C 33.185 0.25 1 38 5 5 LYS CG C 24.685 0.25 1 39 5 5 LYS CD C 29.185 0.25 1 40 5 5 LYS CE C 42.185 0.25 1 41 5 5 LYS N N 122.993 0.2 1 42 6 6 THR H H 8.224 0.02 1 43 6 6 THR HA H 4.463 0.02 1 44 6 6 THR HB H 4.271 0.02 1 45 6 6 THR HG2 H 1.28 0.02 1 46 6 6 THR C C 174.446 0.25 1 47 6 6 THR CA C 61.685 0.25 1 48 6 6 THR CB C 69.685 0.25 1 49 6 6 THR CG2 C 21.935 0.25 1 50 6 6 THR N N 115.989 0.2 1 51 7 7 ILE H H 8.253 0.02 1 52 7 7 ILE HA H 4.352 0.02 1 53 7 7 ILE HB H 1.986 0.02 1 54 7 7 ILE HG12 H 1.593 0.02 2 55 7 7 ILE HG13 H 1.27 0.02 2 56 7 7 ILE HG2 H 1.074 0.02 1 57 7 7 ILE HD1 H 0.934 0.02 1 58 7 7 ILE C C 175.874 0.25 1 59 7 7 ILE CA C 61.185 0.25 1 60 7 7 ILE CB C 39.185 0.25 1 61 7 7 ILE CG1 C 26.935 0.25 1 62 7 7 ILE CG2 C 17.685 0.25 1 63 7 7 ILE CD1 C 13.185 0.25 1 64 7 7 ILE N N 123.515 0.2 1 65 8 8 GLN H H 8.463 0.02 1 66 8 8 GLN HA H 4.384 0.02 1 67 8 8 GLN HB2 H 1.957 0.02 2 68 8 8 GLN HB3 H 1.86 0.02 2 69 8 8 GLN HG2 H 2.325 0.02 2 70 8 8 GLN HG3 H 2.325 0.02 2 71 8 8 GLN HE21 H 7.417 0.02 2 72 8 8 GLN HE22 H 6.77 0.02 2 73 8 8 GLN CA C 53.685 0.25 1 74 8 8 GLN CB C 28.795 0.25 1 75 8 8 GLN CG C 33.685 0.25 1 76 8 8 GLN N N 124.637 0.2 1 77 8 8 GLN NE2 N 112.143 0.2 1 78 9 9 PRO HA H 4.352 0.02 1 79 9 9 PRO HB2 H 1.605 0.02 2 80 9 9 PRO HB3 H 1.24 0.02 2 81 9 9 PRO HG2 H 1.493 0.02 2 82 9 9 PRO HG3 H 0.771 0.02 2 83 9 9 PRO HD2 H 3.1 0.02 2 84 9 9 PRO HD3 H 2.311 0.02 2 85 9 9 PRO C C 175.455 0.25 1 86 9 9 PRO CA C 62.435 0.25 1 87 9 9 PRO CB C 30.685 0.25 1 88 9 9 PRO CG C 26.685 0.25 1 89 9 9 PRO CD C 48.685 0.25 1 90 10 10 ALA H H 9.168 0.02 1 91 10 10 ALA HA H 4.536 0.02 1 92 10 10 ALA HB H 1.432 0.02 1 93 10 10 ALA C C 176.853 0.25 1 94 10 10 ALA CA C 51.685 0.25 1 95 10 10 ALA CB C 20.608 0.25 1 96 10 10 ALA N N 122.952 0.2 1 97 11 11 SER H H 7.903 0.02 1 98 11 11 SER HA H 4.782 0.02 1 99 11 11 SER HB2 H 4.284 0.02 2 100 11 11 SER HB3 H 4.02 0.02 2 101 11 11 SER C C 174.876 0.25 1 102 11 11 SER CA C 56.435 0.25 1 103 11 11 SER CB C 66.935 0.25 1 104 11 11 SER N N 111.907 0.2 1 105 12 12 VAL H H 9.096 0.02 1 106 12 12 VAL HA H 3.562 0.02 1 107 12 12 VAL HB H 2.029 0.02 1 108 12 12 VAL HG1 H 1.136 0.02 2 109 12 12 VAL HG2 H 0.877 0.02 2 110 12 12 VAL C C 177.881 0.25 1 111 12 12 VAL CA C 66.935 0.25 1 112 12 12 VAL CB C 31.685 0.25 1 113 12 12 VAL CG1 C 23.935 0.25 2 114 12 12 VAL CG2 C 21.185 0.25 2 115 12 12 VAL N N 122.394 0.2 1 116 13 13 GLU H H 8.886 0.02 1 117 13 13 GLU HA H 3.946 0.02 1 118 13 13 GLU HB2 H 2.142 0.02 2 119 13 13 GLU HB3 H 2.01 0.02 2 120 13 13 GLU HG2 H 2.512 0.02 2 121 13 13 GLU HG3 H 2.239 0.02 2 122 13 13 GLU C C 179.18 0.25 1 123 13 13 GLU CA C 60.935 0.25 1 124 13 13 GLU CB C 28.185 0.25 1 125 13 13 GLU CG C 37.435 0.25 1 126 13 13 GLU N N 121.462 0.2 1 127 14 14 ASP H H 7.981 0.02 1 128 14 14 ASP HA H 4.609 0.02 1 129 14 14 ASP HB2 H 3.107 0.02 2 130 14 14 ASP HB3 H 3.107 0.02 2 131 14 14 ASP C C 179.11 0.25 1 132 14 14 ASP CA C 57.935 0.25 1 133 14 14 ASP CB C 41.935 0.25 1 134 14 14 ASP N N 120.17 0.2 1 135 15 15 ILE H H 7.696 0.02 1 136 15 15 ILE HA H 4.2 0.02 1 137 15 15 ILE HB H 2.26 0.02 1 138 15 15 ILE HG12 H 2.132 0.02 2 139 15 15 ILE HG13 H 0.949 0.02 2 140 15 15 ILE HG2 H 1.198 0.02 1 141 15 15 ILE HD1 H 0.782 0.02 1 142 15 15 ILE C C 178.031 0.25 1 143 15 15 ILE CA C 65.935 0.25 1 144 15 15 ILE CB C 37.935 0.25 1 145 15 15 ILE CG1 C 28.435 0.25 1 146 15 15 ILE CG2 C 18.305 0.25 1 147 15 15 ILE CD1 C 13.185 0.25 1 148 15 15 ILE N N 120.329 0.2 1 149 16 16 GLN H H 8.864 0.02 1 150 16 16 GLN HA H 3.801 0.02 1 151 16 16 GLN HB2 H 2.516 0.02 2 152 16 16 GLN HB3 H 2.163 0.02 2 153 16 16 GLN HG2 H 2.522 0.02 2 154 16 16 GLN HG3 H 2.158 0.02 2 155 16 16 GLN HE21 H 7.462 0.02 2 156 16 16 GLN HE22 H 6.934 0.02 2 157 16 16 GLN C C 177.722 0.25 1 158 16 16 GLN CA C 60.185 0.25 1 159 16 16 GLN CB C 28.539 0.25 1 160 16 16 GLN CG C 35.185 0.25 1 161 16 16 GLN N N 119.024 0.2 1 162 16 16 GLN NE2 N 109.561 0.2 1 163 17 17 SER H H 8.455 0.02 1 164 17 17 SER HA H 4.158 0.02 1 165 17 17 SER HB2 H 4.043 0.02 2 166 17 17 SER HB3 H 4.043 0.02 2 167 17 17 SER C C 176.194 0.25 1 168 17 17 SER CA C 62.435 0.25 1 169 17 17 SER CB C 63.185 0.25 1 170 17 17 SER N N 113.062 0.2 1 171 18 18 TRP H H 8.148 0.02 1 172 18 18 TRP HA H 3.848 0.02 1 173 18 18 TRP HB2 H 3.098 0.02 2 174 18 18 TRP HB3 H 2.76 0.02 2 175 18 18 TRP HD1 H 6.02 0.02 1 176 18 18 TRP HE1 H 9.054 0.02 1 177 18 18 TRP HE3 H 6.993 0.02 1 178 18 18 TRP HZ2 H 6.942 0.02 1 179 18 18 TRP HZ3 H 6.643 0.02 1 180 18 18 TRP HH2 H 6.776 0.02 1 181 18 18 TRP C C 179.03 0.25 1 182 18 18 TRP CA C 62.435 0.25 1 183 18 18 TRP CB C 30.435 0.25 1 184 18 18 TRP N N 123.728 0.2 1 185 18 18 TRP NE1 N 128.713 0.2 1 186 19 19 LEU H H 8.626 0.02 1 187 19 19 LEU HA H 3.998 0.02 1 188 19 19 LEU HB2 H 2.528 0.02 2 189 19 19 LEU HB3 H 1.484 0.02 2 190 19 19 LEU HG H 2.399 0.02 1 191 19 19 LEU HD1 H 1.207 0.02 2 192 19 19 LEU HD2 H 1.288 0.02 2 193 19 19 LEU C C 178.83 0.25 1 194 19 19 LEU CA C 58.685 0.25 1 195 19 19 LEU CB C 43.935 0.25 1 196 19 19 LEU CG C 27.935 0.25 1 197 19 19 LEU CD1 C 27.935 0.25 2 198 19 19 LEU CD2 C 24.185 0.25 2 199 19 19 LEU N N 118.66 0.2 1 200 20 20 ILE H H 8.813 0.02 1 201 20 20 ILE HA H 3.523 0.02 1 202 20 20 ILE HB H 1.943 0.02 1 203 20 20 ILE HG12 H 1.957 0.02 2 204 20 20 ILE HG13 H 0.914 0.02 2 205 20 20 ILE HG2 H 0.951 0.02 1 206 20 20 ILE HD1 H 0.953 0.02 1 207 20 20 ILE C C 177.113 0.25 1 208 20 20 ILE CA C 66.685 0.25 1 209 20 20 ILE CB C 38.185 0.25 1 210 20 20 ILE CG1 C 30.185 0.25 1 211 20 20 ILE CG2 C 17.685 0.25 1 212 20 20 ILE CD1 C 13.935 0.25 1 213 20 20 ILE N N 120.425 0.2 1 214 21 21 ASP H H 7.475 0.02 1 215 21 21 ASP HA H 4.234 0.02 1 216 21 21 ASP HB2 H 2.579 0.02 2 217 21 21 ASP HB3 H 2.412 0.02 2 218 21 21 ASP C C 178.72 0.25 1 219 21 21 ASP CA C 57.435 0.25 1 220 21 21 ASP CB C 41.076 0.25 1 221 21 21 ASP N N 118.007 0.2 1 222 22 22 GLN H H 7.812 0.02 1 223 22 22 GLN HA H 3.458 0.02 1 224 22 22 GLN HB2 H 1.525 0.02 2 225 22 22 GLN HB3 H 1.319 0.02 2 226 22 22 GLN HG2 H 1.246 0.02 2 227 22 22 GLN HG3 H 0.539 0.02 2 228 22 22 GLN HE21 H 6.328 0.02 2 229 22 22 GLN HE22 H 6.172 0.02 2 230 22 22 GLN C C 179.399 0.25 1 231 22 22 GLN CA C 57.935 0.25 1 232 22 22 GLN CB C 27.185 0.25 1 233 22 22 GLN CG C 31.935 0.25 1 234 22 22 GLN N N 117.299 0.2 1 235 22 22 GLN NE2 N 112.14 0.2 1 236 23 23 PHE H H 8.706 0.02 1 237 23 23 PHE HA H 3.809 0.02 1 238 23 23 PHE HB2 H 2.982 0.02 2 239 23 23 PHE HB3 H 2.555 0.02 2 240 23 23 PHE HD1 H 7.125 0.02 3 241 23 23 PHE HD2 H 7.125 0.02 3 242 23 23 PHE HE1 H 6.865 0.02 3 243 23 23 PHE HE2 H 6.865 0.02 3 244 23 23 PHE HZ H 6.247 0.02 1 245 23 23 PHE C C 177.532 0.25 1 246 23 23 PHE CA C 62.935 0.25 1 247 23 23 PHE CB C 38.262 0.25 1 248 23 23 PHE N N 119.506 0.2 1 249 24 24 ALA H H 8.694 0.02 1 250 24 24 ALA HA H 3.808 0.02 1 251 24 24 ALA HB H 1.429 0.02 1 252 24 24 ALA C C 180.032 0.25 1 253 24 24 ALA CA C 55.66 0.25 1 254 24 24 ALA CB C 17.281 0.25 1 255 24 24 ALA N N 121.968 0.2 1 256 25 25 GLN H H 7.608 0.02 1 257 25 25 GLN HA H 4.083 0.02 1 258 25 25 GLN HB2 H 2.051 0.02 2 259 25 25 GLN HB3 H 1.963 0.02 2 260 25 25 GLN HG2 H 2.459 0.02 2 261 25 25 GLN HG3 H 2.225 0.02 2 262 25 25 GLN HE21 H 6.504 0.02 2 263 25 25 GLN HE22 H 7.198 0.02 2 264 25 25 GLN C C 179.105 0.25 1 265 25 25 GLN CA C 58.685 0.25 1 266 25 25 GLN CB C 28.795 0.25 1 267 25 25 GLN CG C 34.185 0.25 1 268 25 25 GLN N N 114.685 0.2 1 269 25 25 GLN NE2 N 112.356 0.2 1 270 26 26 GLN H H 7.764 0.02 1 271 26 26 GLN HA H 3.968 0.02 1 272 26 26 GLN HB2 H 1.972 0.02 2 273 26 26 GLN HB3 H 1.93 0.02 2 274 26 26 GLN HG2 H 2.247 0.02 2 275 26 26 GLN HG3 H 2.16 0.02 2 276 26 26 GLN HE21 H 5.947 0.02 2 277 26 26 GLN HE22 H 7.24 0.02 2 278 26 26 GLN C C 177.757 0.25 1 279 26 26 GLN CA C 58.185 0.25 1 280 26 26 GLN CB C 29.185 0.25 1 281 26 26 GLN CG C 33.656 0.25 1 282 26 26 GLN N N 118.033 0.2 1 283 26 26 GLN NE2 N 108.611 0.2 1 284 27 27 LEU H H 8.097 0.02 1 285 27 27 LEU HA H 4.233 0.02 1 286 27 27 LEU HB2 H 1.624 0.02 2 287 27 27 LEU HB3 H 1.531 0.02 2 288 27 27 LEU HG H 1.651 0.02 1 289 27 27 LEU HD1 H 0.492 0.02 2 290 27 27 LEU HD2 H 0.809 0.02 2 291 27 27 LEU C C 176.254 0.25 1 292 27 27 LEU CA C 54.935 0.25 1 293 27 27 LEU CB C 42.935 0.25 1 294 27 27 LEU CG C 27.435 0.25 1 295 27 27 LEU CD1 C 24.935 0.25 2 296 27 27 LEU CD2 C 22.685 0.25 2 297 27 27 LEU N N 117.298 0.2 1 298 28 28 ASP H H 7.809 0.02 1 299 28 28 ASP HA H 4.33 0.02 1 300 28 28 ASP HB2 H 3.184 0.02 2 301 28 28 ASP HB3 H 2.434 0.02 2 302 28 28 ASP C C 174.849 0.25 1 303 28 28 ASP CA C 54.685 0.25 1 304 28 28 ASP CB C 39.285 0.25 1 305 28 28 ASP N N 119.712 0.2 1 306 29 29 VAL H H 7.82 0.02 1 307 29 29 VAL HA H 4.628 0.02 1 308 29 29 VAL HB H 2.319 0.02 1 309 29 29 VAL HG1 H 0.839 0.02 2 310 29 29 VAL HG2 H 0.657 0.02 2 311 29 29 VAL C C 174.723 0.25 1 312 29 29 VAL CA C 58.685 0.25 1 313 29 29 VAL CB C 34.935 0.25 1 314 29 29 VAL CG1 C 21.435 0.25 2 315 29 29 VAL CG2 C 19.185 0.25 2 316 29 29 VAL N N 110.96 0.2 1 317 30 30 ASP H H 8.391 0.02 1 318 30 30 ASP HA H 4.75 0.02 1 319 30 30 ASP HB2 H 2.681 0.02 2 320 30 30 ASP HB3 H 2.495 0.02 2 321 30 30 ASP CA C 52.435 0.25 1 322 30 30 ASP CB C 41.935 0.25 1 323 30 30 ASP N N 122.26 0.2 1 324 31 31 PRO HA H 3.957 0.02 1 325 31 31 PRO HB2 H 2.164 0.02 2 326 31 31 PRO HB3 H 1.908 0.02 2 327 31 31 PRO HG2 H 2.055 0.02 2 328 31 31 PRO HG3 H 1.883 0.02 2 329 31 31 PRO HD2 H 3.78 0.02 2 330 31 31 PRO HD3 H 3.729 0.02 2 331 31 31 PRO C C 177.897 0.25 1 332 31 31 PRO CA C 65.685 0.25 1 333 31 31 PRO CB C 31.935 0.25 1 334 31 31 PRO CG C 27.685 0.25 1 335 31 31 PRO CD C 50.185 0.25 1 336 32 32 ASP H H 8.619 0.02 1 337 32 32 ASP HA H 4.452 0.02 1 338 32 32 ASP HB2 H 2.67 0.02 2 339 32 32 ASP HB3 H 2.523 0.02 2 340 32 32 ASP C C 176.773 0.25 1 341 32 32 ASP CA C 55.935 0.25 1 342 32 32 ASP CB C 40.053 0.25 1 343 32 32 ASP N N 115.222 0.2 1 344 33 33 ASP H H 8.218 0.02 1 345 33 33 ASP HA H 4.691 0.02 1 346 33 33 ASP HB2 H 2.808 0.02 2 347 33 33 ASP HB3 H 2.808 0.02 2 348 33 33 ASP C C 176.478 0.25 1 349 33 33 ASP CA C 54.435 0.25 1 350 33 33 ASP CB C 41.185 0.25 1 351 33 33 ASP N N 117.748 0.2 1 352 34 34 ILE H H 7.265 0.02 1 353 34 34 ILE HA H 3.951 0.02 1 354 34 34 ILE HB H 2.248 0.02 1 355 34 34 ILE HG12 H 1.383 0.02 2 356 34 34 ILE HG13 H 1.383 0.02 2 357 34 34 ILE HG2 H 0.684 0.02 1 358 34 34 ILE HD1 H 0.388 0.02 1 359 34 34 ILE C C 174.245 0.25 1 360 34 34 ILE CA C 58.935 0.25 1 361 34 34 ILE CB C 35.935 0.25 1 362 34 34 ILE CG1 C 26.435 0.25 1 363 34 34 ILE CG2 C 17.935 0.25 1 364 34 34 ILE CD1 C 10.185 0.25 1 365 34 34 ILE N N 121.256 0.2 1 366 35 35 ASP H H 8.496 0.02 1 367 35 35 ASP HA H 4.88 0.02 1 368 35 35 ASP HB2 H 3.016 0.02 2 369 35 35 ASP HB3 H 2.624 0.02 2 370 35 35 ASP C C 178.206 0.25 1 371 35 35 ASP CA C 52.185 0.25 1 372 35 35 ASP CB C 42.685 0.25 1 373 35 35 ASP N N 128.206 0.2 1 374 36 36 MET H H 9.274 0.02 1 375 36 36 MET HA H 4.163 0.02 1 376 36 36 MET HB2 H 2.31 0.02 2 377 36 36 MET HB3 H 2.023 0.02 2 378 36 36 MET HG2 H 2.725 0.02 2 379 36 36 MET HG3 H 2.298 0.02 2 380 36 36 MET C C 174.428 0.25 1 381 36 36 MET CA C 59.185 0.25 1 382 36 36 MET CB C 34.185 0.25 1 383 36 36 MET CG C 32.121 0.25 1 384 36 36 MET N N 125.224 0.2 1 385 37 37 GLU H H 8.665 0.02 1 386 37 37 GLU HA H 4.59 0.02 1 387 37 37 GLU HB2 H 2.26 0.02 2 388 37 37 GLU HB3 H 1.832 0.02 2 389 37 37 GLU HG2 H 2.25 0.02 2 390 37 37 GLU HG3 H 2.109 0.02 2 391 37 37 GLU C C 175.931 0.25 1 392 37 37 GLU CA C 54.935 0.25 1 393 37 37 GLU CB C 29.685 0.25 1 394 37 37 GLU CG C 36.185 0.25 1 395 37 37 GLU N N 114.68 0.2 1 396 38 38 GLU H H 7.066 0.02 1 397 38 38 GLU HA H 4.328 0.02 1 398 38 38 GLU HB2 H 2.005 0.02 2 399 38 38 GLU HB3 H 1.885 0.02 2 400 38 38 GLU HG2 H 2.151 0.02 2 401 38 38 GLU HG3 H 1.888 0.02 2 402 38 38 GLU C C 175.65 0.25 1 403 38 38 GLU CA C 55.185 0.25 1 404 38 38 GLU CB C 30.935 0.25 1 405 38 38 GLU CG C 34.936 0.25 1 406 38 38 GLU N N 122.088 0.2 1 407 39 39 SER H H 8.843 0.02 1 408 39 39 SER HA H 4.755 0.02 1 409 39 39 SER HB2 H 4.049 0.02 2 410 39 39 SER HB3 H 3.756 0.02 2 411 39 39 SER C C 177.883 0.25 1 412 39 39 SER CA C 57.435 0.25 1 413 39 39 SER CB C 64.185 0.25 1 414 39 39 SER N N 120.79 0.2 1 415 40 40 PHE H H 8.496 0.02 1 416 40 40 PHE HA H 4.502 0.02 1 417 40 40 PHE HB2 H 3.431 0.02 2 418 40 40 PHE HB3 H 3.15 0.02 2 419 40 40 PHE HD1 H 7.11 0.02 3 420 40 40 PHE HD2 H 7.11 0.02 3 421 40 40 PHE HE1 H 7.29 0.02 3 422 40 40 PHE HE2 H 7.29 0.02 3 423 40 40 PHE HZ H 6.861 0.02 1 424 40 40 PHE C C 178.613 0.25 1 425 40 40 PHE CA C 57.935 0.25 1 426 40 40 PHE CB C 37.238 0.25 1 427 40 40 PHE N N 122.318 0.2 1 428 41 41 ASP H H 8.871 0.02 1 429 41 41 ASP HA H 4.531 0.02 1 430 41 41 ASP HB2 H 2.726 0.02 2 431 41 41 ASP HB3 H 2.63 0.02 2 432 41 41 ASP C C 178.684 0.25 1 433 41 41 ASP CA C 56.435 0.25 1 434 41 41 ASP CB C 39.685 0.25 1 435 41 41 ASP N N 118.332 0.2 1 436 42 42 ASN H H 7.888 0.02 1 437 42 42 ASN HA H 4.701 0.02 1 438 42 42 ASN HB2 H 2.678 0.02 2 439 42 42 ASN HB3 H 2.678 0.02 2 440 42 42 ASN HD21 H 6.815 0.02 2 441 42 42 ASN HD22 H 7.765 0.02 2 442 42 42 ASN C C 176.001 0.25 1 443 42 42 ASN CA C 53.935 0.25 1 444 42 42 ASN CB C 37.935 0.25 1 445 42 42 ASN N N 118.168 0.2 1 446 42 42 ASN ND2 N 113.921 0.2 1 447 43 43 TYR H H 7.611 0.02 1 448 43 43 TYR HA H 5.005 0.02 1 449 43 43 TYR HB2 H 3.513 0.02 2 450 43 43 TYR HB3 H 2.948 0.02 2 451 43 43 TYR HD1 H 6.925 0.02 3 452 43 43 TYR HD2 H 6.925 0.02 3 453 43 43 TYR HE1 H 6.681 0.02 3 454 43 43 TYR HE2 H 6.681 0.02 3 455 43 43 TYR C C 174.54 0.25 1 456 43 43 TYR CA C 55.435 0.25 1 457 43 43 TYR CB C 38.435 0.25 1 458 43 43 TYR N N 119.504 0.2 1 459 44 44 ASP H H 7.973 0.02 1 460 44 44 ASP HA H 4.487 0.02 1 461 44 44 ASP HB2 H 2.984 0.02 2 462 44 44 ASP HB3 H 2.526 0.02 2 463 44 44 ASP C C 175.327 0.25 1 464 44 44 ASP CA C 54.685 0.25 1 465 44 44 ASP CB C 39.685 0.25 1 466 44 44 ASP N N 117.009 0.2 1 467 45 45 LEU H H 7.718 0.02 1 468 45 45 LEU HA H 4.268 0.02 1 469 45 45 LEU HB2 H 1.943 0.02 2 470 45 45 LEU HB3 H 1.269 0.02 2 471 45 45 LEU HG H 1.466 0.02 1 472 45 45 LEU HD1 H 0.671 0.02 2 473 45 45 LEU HD2 H 0.664 0.02 2 474 45 45 LEU C C 175.299 0.25 1 475 45 45 LEU CA C 54.935 0.25 1 476 45 45 LEU CB C 41.935 0.25 1 477 45 45 LEU CG C 27.185 0.25 1 478 45 45 LEU CD1 C 25.435 0.25 2 479 45 45 LEU CD2 C 24.435 0.25 2 480 45 45 LEU N N 120.029 0.2 1 481 46 46 ASN H H 7.409 0.02 1 482 46 46 ASN HA H 4.781 0.02 1 483 46 46 ASN HB2 H 3.359 0.02 2 484 46 46 ASN HB3 H 2.971 0.02 2 485 46 46 ASN HD21 H 7.073 0.02 2 486 46 46 ASN HD22 H 7.755 0.02 2 487 46 46 ASN C C 175.144 0.25 1 488 46 46 ASN CA C 52.185 0.25 1 489 46 46 ASN CB C 38.774 0.25 1 490 46 46 ASN N N 122.261 0.2 1 491 46 46 ASN ND2 N 112.779 0.2 1 492 47 47 SER H H 8.735 0.02 1 493 47 47 SER C C 176.212 0.25 1 494 47 47 SER N N 113.718 0.2 1 495 48 48 SER H H 8.092 0.02 1 496 48 48 SER HA H 4.251 0.02 1 497 48 48 SER HB2 H 3.955 0.02 2 498 48 48 SER HB3 H 3.955 0.02 2 499 48 48 SER CA C 61.685 0.25 1 500 48 48 SER CB C 62.935 0.25 1 501 48 48 SER N N 116.577 0.2 1 502 49 49 LYS HA H 3.968 0.02 1 503 49 49 LYS HB2 H 1.749 0.02 2 504 49 49 LYS HB3 H 1.749 0.02 2 505 49 49 LYS HG2 H 1.715 0.02 2 506 49 49 LYS HG3 H 1.473 0.02 2 507 49 49 LYS HE2 H 3.05 0.02 2 508 49 49 LYS HE3 H 3.05 0.02 2 509 49 49 LYS C C 179.372 0.25 1 510 49 49 LYS CA C 59.685 0.25 1 511 49 49 LYS CB C 33.185 0.25 1 512 49 49 LYS CG C 26.237 0.25 1 513 49 49 LYS CE C 42.435 0.25 1 514 50 50 ALA H H 8.769 0.02 1 515 50 50 ALA HA H 3.818 0.02 1 516 50 50 ALA HB H 1.387 0.02 1 517 50 50 ALA C C 178.824 0.25 1 518 50 50 ALA CA C 55.435 0.25 1 519 50 50 ALA CB C 17.935 0.25 1 520 50 50 ALA N N 122.407 0.2 1 521 51 51 LEU H H 7.711 0.02 1 522 51 51 LEU HA H 4.131 0.02 1 523 51 51 LEU HB2 H 1.934 0.02 2 524 51 51 LEU HB3 H 1.663 0.02 2 525 51 51 LEU HG H 1.878 0.02 1 526 51 51 LEU HD1 H 0.977 0.02 2 527 51 51 LEU HD2 H 0.939 0.02 2 528 51 51 LEU C C 180.692 0.25 1 529 51 51 LEU CA C 57.685 0.25 1 530 51 51 LEU CB C 41.435 0.25 1 531 51 51 LEU CG C 27.185 0.25 1 532 51 51 LEU CD1 C 24.685 0.25 2 533 51 51 LEU CD2 C 23.435 0.25 2 534 51 51 LEU N N 117.195 0.2 1 535 52 52 ILE H H 7.599 0.02 1 536 52 52 ILE HA H 3.789 0.02 1 537 52 52 ILE HB H 1.91 0.02 1 538 52 52 ILE HG12 H 1.73 0.02 2 539 52 52 ILE HG13 H 1.176 0.02 2 540 52 52 ILE HG2 H 0.825 0.02 1 541 52 52 ILE HD1 H 0.829 0.02 1 542 52 52 ILE C C 179.007 0.25 1 543 52 52 ILE CA C 64.435 0.25 1 544 52 52 ILE CB C 37.685 0.25 1 545 52 52 ILE CG1 C 28.685 0.25 1 546 52 52 ILE CG2 C 16.685 0.25 1 547 52 52 ILE CD1 C 12.685 0.25 1 548 52 52 ILE N N 122.013 0.2 1 549 53 53 LEU H H 7.838 0.02 1 550 53 53 LEU HA H 3.91 0.02 1 551 53 53 LEU HB2 H 1.732 0.02 2 552 53 53 LEU HB3 H 1.495 0.02 2 553 53 53 LEU HG H 1.48 0.02 1 554 53 53 LEU HD1 H 0.583 0.02 2 555 53 53 LEU HD2 H 0.529 0.02 2 556 53 53 LEU C C 178.557 0.25 1 557 53 53 LEU CA C 58.685 0.25 1 558 53 53 LEU CB C 41.435 0.25 1 559 53 53 LEU CG C 27.435 0.25 1 560 53 53 LEU CD1 C 24.935 0.25 2 561 53 53 LEU CD2 C 23.935 0.25 2 562 53 53 LEU N N 121.914 0.2 1 563 54 54 LEU H H 8.615 0.02 1 564 54 54 LEU HA H 3.976 0.02 1 565 54 54 LEU HB2 H 1.868 0.02 2 566 54 54 LEU HB3 H 1.746 0.02 2 567 54 54 LEU HG H 1.722 0.02 1 568 54 54 LEU HD1 H 0.89 0.02 2 569 54 54 LEU HD2 H 0.886 0.02 2 570 54 54 LEU C C 178.951 0.25 1 571 54 54 LEU CA C 58.185 0.25 1 572 54 54 LEU CB C 41.935 0.25 1 573 54 54 LEU CG C 26.935 0.25 1 574 54 54 LEU CD1 C 24.685 0.25 2 575 54 54 LEU CD2 C 24.685 0.25 2 576 54 54 LEU N N 119.192 0.2 1 577 55 55 GLY H H 8.159 0.02 1 578 55 55 GLY HA2 H 4.071 0.02 2 579 55 55 GLY HA3 H 3.993 0.02 2 580 55 55 GLY C C 177.363 0.25 1 581 55 55 GLY CA C 47.185 0.25 1 582 55 55 GLY N N 105.412 0.2 1 583 56 56 ARG H H 8.015 0.02 1 584 56 56 ARG HA H 4.245 0.02 1 585 56 56 ARG HB2 H 2.225 0.02 2 586 56 56 ARG HB3 H 2.133 0.02 2 587 56 56 ARG HG2 H 2.017 0.02 2 588 56 56 ARG HG3 H 1.774 0.02 2 589 56 56 ARG HD2 H 3.144 0.02 2 590 56 56 ARG HD3 H 2.914 0.02 2 591 56 56 ARG C C 179.611 0.25 1 592 56 56 ARG CA C 59.685 0.25 1 593 56 56 ARG CB C 30.185 0.25 1 594 56 56 ARG CG C 28.185 0.25 1 595 56 56 ARG CD C 43.935 0.25 1 596 56 56 ARG N N 121.56 0.2 1 597 57 57 LEU H H 8.791 0.02 1 598 57 57 LEU HA H 3.776 0.02 1 599 57 57 LEU HB2 H 1.99 0.02 2 600 57 57 LEU HB3 H 1.699 0.02 2 601 57 57 LEU HG H 1.678 0.02 1 602 57 57 LEU HD1 H 0.788 0.02 2 603 57 57 LEU HD2 H 0.792 0.02 2 604 57 57 LEU C C 178.333 0.25 1 605 57 57 LEU CA C 58.185 0.25 1 606 57 57 LEU CB C 42.685 0.25 1 607 57 57 LEU CG C 26.685 0.25 1 608 57 57 LEU CD1 C 25.685 0.25 2 609 57 57 LEU CD2 C 23.935 0.25 2 610 57 57 LEU N N 124.636 0.2 1 611 58 58 GLU H H 8.707 0.02 1 612 58 58 GLU HA H 4.027 0.02 1 613 58 58 GLU HB2 H 2.373 0.02 2 614 58 58 GLU HB3 H 1.992 0.02 2 615 58 58 GLU HG2 H 2.763 0.02 2 616 58 58 GLU HG3 H 2.408 0.02 2 617 58 58 GLU C C 180.369 0.25 1 618 58 58 GLU CA C 59.685 0.25 1 619 58 58 GLU CB C 30.185 0.25 1 620 58 58 GLU CG C 36.983 0.25 1 621 58 58 GLU N N 119.132 0.2 1 622 59 59 LYS H H 7.52 0.02 1 623 59 59 LYS HA H 4.089 0.02 1 624 59 59 LYS HB2 H 2.003 0.02 2 625 59 59 LYS HB3 H 2.003 0.02 2 626 59 59 LYS HG2 H 1.645 0.02 2 627 59 59 LYS HG3 H 1.589 0.02 2 628 59 59 LYS HD2 H 1.749 0.02 2 629 59 59 LYS HD3 H 1.749 0.02 2 630 59 59 LYS HE2 H 3.043 0.02 2 631 59 59 LYS HE3 H 3.043 0.02 2 632 59 59 LYS C C 178.262 0.25 1 633 59 59 LYS CA C 58.435 0.25 1 634 59 59 LYS CB C 32.435 0.25 1 635 59 59 LYS CG C 25.185 0.25 1 636 59 59 LYS CD C 28.685 0.25 1 637 59 59 LYS CE C 42.185 0.25 1 638 59 59 LYS N N 118.157 0.2 1 639 60 60 TRP H H 7.987 0.02 1 640 60 60 TRP HA H 4.465 0.02 1 641 60 60 TRP HB2 H 3.115 0.02 2 642 60 60 TRP HB3 H 2.841 0.02 2 643 60 60 TRP HD1 H 7.245 0.02 1 644 60 60 TRP HE1 H 9.764 0.02 1 645 60 60 TRP HE3 H 6.225 0.02 1 646 60 60 TRP HZ2 H 7.011 0.02 1 647 60 60 TRP HZ3 H 6.266 0.02 1 648 60 60 TRP HH2 H 6.665 0.02 1 649 60 60 TRP C C 177.377 0.25 1 650 60 60 TRP CA C 59.935 0.25 1 651 60 60 TRP CB C 28.539 0.25 1 652 60 60 TRP N N 121.009 0.2 1 653 60 60 TRP NE1 N 128.584 0.2 1 654 61 61 LEU H H 8.383 0.02 1 655 61 61 LEU HA H 3.511 0.02 1 656 61 61 LEU HB2 H 1.408 0.02 2 657 61 61 LEU HB3 H 1.003 0.02 2 658 61 61 LEU HG H 1.423 0.02 1 659 61 61 LEU HD1 H 0.515 0.02 2 660 61 61 LEU HD2 H 0.076 0.02 2 661 61 61 LEU C C 177.911 0.25 1 662 61 61 LEU CA C 55.435 0.25 1 663 61 61 LEU CB C 42.435 0.25 1 664 61 61 LEU CG C 26.685 0.25 1 665 61 61 LEU CD1 C 25.935 0.25 2 666 61 61 LEU CD2 C 22.685 0.25 2 667 61 61 LEU N N 113.692 0.2 1 668 62 62 GLY H H 7.832 0.02 1 669 62 62 GLY HA2 H 3.849 0.02 2 670 62 62 GLY HA3 H 3.739 0.02 2 671 62 62 GLY C C 174.217 0.25 1 672 62 62 GLY CA C 46.185 0.25 1 673 62 62 GLY N N 107.883 0.2 1 674 63 63 LYS H H 7.08 0.02 1 675 63 63 LYS HA H 4.515 0.02 1 676 63 63 LYS HB2 H 1.471 0.02 2 677 63 63 LYS HB3 H 0.915 0.02 2 678 63 63 LYS HG2 H 0.944 0.02 2 679 63 63 LYS HG3 H 0.729 0.02 2 680 63 63 LYS HD2 H 1.631 0.02 2 681 63 63 LYS HD3 H 1.428 0.02 2 682 63 63 LYS HE2 H 2.921 0.02 2 683 63 63 LYS HE3 H 2.832 0.02 2 684 63 63 LYS C C 174.021 0.25 1 685 63 63 LYS CA C 52.935 0.25 1 686 63 63 LYS CB C 36.435 0.25 1 687 63 63 LYS CG C 23.685 0.25 1 688 63 63 LYS CD C 28.185 0.25 1 689 63 63 LYS CE C 42.435 0.25 1 690 63 63 LYS N N 116.626 0.2 1 691 64 64 GLU H H 7.947 0.02 1 692 64 64 GLU HA H 4.222 0.02 1 693 64 64 GLU HB2 H 1.902 0.02 2 694 64 64 GLU HB3 H 1.902 0.02 2 695 64 64 GLU HG2 H 2.28 0.02 2 696 64 64 GLU HG3 H 2.146 0.02 2 697 64 64 GLU C C 176.24 0.25 1 698 64 64 GLU CA C 56.185 0.25 1 699 64 64 GLU CB C 30.185 0.25 1 700 64 64 GLU CG C 36.435 0.25 1 701 64 64 GLU N N 119.242 0.2 1 702 65 65 LEU H H 9.348 0.02 1 703 65 65 LEU HA H 4.688 0.02 1 704 65 65 LEU HB2 H 1.582 0.02 2 705 65 65 LEU HB3 H 1.263 0.02 2 706 65 65 LEU HG H 1.657 0.02 1 707 65 65 LEU HD1 H 0.704 0.02 2 708 65 65 LEU HD2 H 0.656 0.02 2 709 65 65 LEU C C 175.355 0.25 1 710 65 65 LEU CA C 53.185 0.25 1 711 65 65 LEU CB C 44.435 0.25 1 712 65 65 LEU CG C 26.935 0.25 1 713 65 65 LEU CD1 C 25.935 0.25 2 714 65 65 LEU CD2 C 24.185 0.25 2 715 65 65 LEU N N 125.951 0.2 1 716 66 66 ASN H H 8.085 0.02 1 717 66 66 ASN HA H 4.966 0.02 1 718 66 66 ASN HB2 H 2.948 0.02 2 719 66 66 ASN HB3 H 2.859 0.02 2 720 66 66 ASN HD21 H 6.994 0.02 2 721 66 66 ASN HD22 H 7.758 0.02 2 722 66 66 ASN CA C 50.685 0.25 1 723 66 66 ASN CB C 39.797 0.25 1 724 66 66 ASN N N 121.787 0.2 1 725 66 66 ASN ND2 N 112.958 0.2 1 726 67 67 PRO HA H 4.21 0.02 1 727 67 67 PRO HB2 H 2.281 0.02 2 728 67 67 PRO HB3 H 1.982 0.02 2 729 67 67 PRO HG2 H 2.053 0.02 2 730 67 67 PRO HG3 H 1.985 0.02 2 731 67 67 PRO HD2 H 4.012 0.02 2 732 67 67 PRO HD3 H 3.906 0.02 2 733 67 67 PRO C C 177.293 0.25 1 734 67 67 PRO CA C 64.935 0.25 1 735 67 67 PRO CB C 32.435 0.25 1 736 67 67 PRO CG C 27.435 0.25 1 737 67 67 PRO CD C 51.055 0.25 1 738 68 68 VAL H H 7.938 0.02 1 739 68 68 VAL HA H 4.094 0.02 1 740 68 68 VAL HB H 2.23 0.02 1 741 68 68 VAL HG1 H 1.041 0.02 2 742 68 68 VAL HG2 H 1.003 0.02 2 743 68 68 VAL C C 177.223 0.25 1 744 68 68 VAL CA C 63.935 0.25 1 745 68 68 VAL CB C 31.435 0.25 1 746 68 68 VAL CG1 C 21.185 0.25 2 747 68 68 VAL CG2 C 20.685 0.25 2 748 68 68 VAL N N 114 0.2 1 749 69 69 LEU H H 8.097 0.02 1 750 69 69 LEU HA H 4.224 0.02 1 751 69 69 LEU HB2 H 1.873 0.02 2 752 69 69 LEU HB3 H 1.533 0.02 2 753 69 69 LEU HG H 2 0.02 1 754 69 69 LEU HD1 H 1.064 0.02 2 755 69 69 LEU HD2 H 0.983 0.02 2 756 69 69 LEU C C 178.094 0.25 1 757 69 69 LEU CA C 58.685 0.25 1 758 69 69 LEU CB C 43.685 0.25 1 759 69 69 LEU CG C 27.435 0.25 1 760 69 69 LEU CD1 C 26.185 0.25 2 761 69 69 LEU CD2 C 24.685 0.25 2 762 69 69 LEU N N 121.781 0.2 1 763 70 70 ILE H H 6.992 0.02 1 764 70 70 ILE HA H 3.97 0.02 1 765 70 70 ILE HB H 1.776 0.02 1 766 70 70 ILE HG12 H 1.307 0.02 2 767 70 70 ILE HG13 H 1.307 0.02 2 768 70 70 ILE HG2 H 0.681 0.02 1 769 70 70 ILE HD1 H 0.704 0.02 1 770 70 70 ILE C C 175.2 0.25 1 771 70 70 ILE CA C 62.685 0.25 1 772 70 70 ILE CB C 37.685 0.25 1 773 70 70 ILE CG1 C 28.435 0.25 1 774 70 70 ILE CG2 C 17.685 0.25 1 775 70 70 ILE CD1 C 12.685 0.25 1 776 70 70 ILE N N 110.837 0.2 1 777 71 71 PHE H H 6.993 0.02 1 778 71 71 PHE HA H 4.613 0.02 1 779 71 71 PHE HB2 H 3.249 0.02 2 780 71 71 PHE HB3 H 2.891 0.02 2 781 71 71 PHE HD1 H 7.288 0.02 3 782 71 71 PHE HD2 H 7.288 0.02 3 783 71 71 PHE HE1 H 7.174 0.02 3 784 71 71 PHE HE2 H 7.174 0.02 3 785 71 71 PHE C C 177.363 0.25 1 786 71 71 PHE CA C 58.685 0.25 1 787 71 71 PHE CB C 39.185 0.25 1 788 71 71 PHE N N 115.427 0.2 1 789 72 72 ASN H H 8.118 0.02 1 790 72 72 ASN HA H 4.446 0.02 1 791 72 72 ASN HB2 H 2.605 0.02 2 792 72 72 ASN HB3 H 2.34 0.02 2 793 72 72 ASN HD21 H 7.382 0.02 2 794 72 72 ASN HD22 H 6.906 0.02 2 795 72 72 ASN C C 174.877 0.25 1 796 72 72 ASN CA C 53.935 0.25 1 797 72 72 ASN CB C 38.935 0.25 1 798 72 72 ASN N N 116.591 0.2 1 799 72 72 ASN ND2 N 110.773 0.2 1 800 73 73 TYR H H 7.432 0.02 1 801 73 73 TYR HA H 4.609 0.02 1 802 73 73 TYR HB2 H 3.177 0.02 2 803 73 73 TYR HB3 H 2.515 0.02 2 804 73 73 TYR HD1 H 7.334 0.02 3 805 73 73 TYR HD2 H 7.334 0.02 3 806 73 73 TYR HE1 H 6.901 0.02 3 807 73 73 TYR HE2 H 6.901 0.02 3 808 73 73 TYR CA C 55.685 0.25 1 809 73 73 TYR CB C 37.185 0.25 1 810 73 73 TYR N N 119.113 0.2 1 811 74 74 PRO HA H 4.605 0.02 1 812 74 74 PRO HB2 H 2.432 0.02 2 813 74 74 PRO HB3 H 1.81 0.02 2 814 74 74 PRO HG2 H 1.868 0.02 2 815 74 74 PRO HG3 H 1.552 0.02 2 816 74 74 PRO HD2 H 3.283 0.02 2 817 74 74 PRO HD3 H 3.102 0.02 2 818 74 74 PRO C C 175.257 0.25 1 819 74 74 PRO CA C 65.185 0.25 1 820 74 74 PRO CB C 30.185 0.25 1 821 74 74 PRO CG C 26.685 0.25 1 822 74 74 PRO CD C 48.752 0.25 1 823 75 75 THR H H 7.321 0.02 1 824 75 75 THR HA H 3.971 0.02 1 825 75 75 THR HB H 4.344 0.02 1 826 75 75 THR HG2 H 0.717 0.02 1 827 75 75 THR C C 174.512 0.25 1 828 75 75 THR CA C 59.185 0.25 1 829 75 75 THR CB C 72.685 0.25 1 830 75 75 THR CG2 C 21.435 0.25 1 831 75 75 THR N N 108.619 0.2 1 832 76 76 ILE H H 9.244 0.02 1 833 76 76 ILE HA H 3.733 0.02 1 834 76 76 ILE HB H 1.861 0.02 1 835 76 76 ILE HG12 H 2.141 0.02 2 836 76 76 ILE HG13 H 0.956 0.02 2 837 76 76 ILE HG2 H 1.067 0.02 1 838 76 76 ILE HD1 H 0.621 0.02 1 839 76 76 ILE C C 177.195 0.25 1 840 76 76 ILE CA C 67.435 0.25 1 841 76 76 ILE CB C 38.185 0.25 1 842 76 76 ILE CG1 C 30.685 0.25 1 843 76 76 ILE CG2 C 17.435 0.25 1 844 76 76 ILE CD1 C 14.185 0.25 1 845 76 76 ILE N N 123.667 0.2 1 846 77 77 ALA H H 8.977 0.02 1 847 77 77 ALA HA H 4.069 0.02 1 848 77 77 ALA HB H 1.348 0.02 1 849 77 77 ALA C C 181.437 0.25 1 850 77 77 ALA CA C 55.435 0.25 1 851 77 77 ALA CB C 18.435 0.25 1 852 77 77 ALA N N 119.552 0.2 1 853 78 78 GLN H H 8.081 0.02 1 854 78 78 GLN HA H 4.068 0.02 1 855 78 78 GLN HB2 H 2.287 0.02 2 856 78 78 GLN HB3 H 1.892 0.02 2 857 78 78 GLN HG2 H 2.437 0.02 2 858 78 78 GLN HG3 H 2.437 0.02 2 859 78 78 GLN HE21 H 7.317 0.02 2 860 78 78 GLN HE22 H 6.864 0.02 2 861 78 78 GLN C C 178.866 0.25 1 862 78 78 GLN CA C 58.685 0.25 1 863 78 78 GLN CB C 30.185 0.25 1 864 78 78 GLN CG C 35.192 0.25 1 865 78 78 GLN N N 116.049 0.2 1 866 78 78 GLN NE2 N 111.656 0.2 1 867 79 79 LEU H H 9.106 0.02 1 868 79 79 LEU HA H 4.151 0.02 1 869 79 79 LEU HB2 H 2.634 0.02 2 870 79 79 LEU HB3 H 2.063 0.02 2 871 79 79 LEU HG H 1.674 0.02 1 872 79 79 LEU HD1 H 1.159 0.02 2 873 79 79 LEU HD2 H 1.082 0.02 2 874 79 79 LEU C C 178.515 0.25 1 875 79 79 LEU CA C 58.435 0.25 1 876 79 79 LEU CB C 41.076 0.25 1 877 79 79 LEU CG C 27.185 0.25 1 878 79 79 LEU CD1 C 26.435 0.25 2 879 79 79 LEU CD2 C 22.935 0.25 2 880 79 79 LEU N N 123.414 0.2 1 881 80 80 ALA H H 9.065 0.02 1 882 80 80 ALA HA H 4.023 0.02 1 883 80 80 ALA HB H 1.567 0.02 1 884 80 80 ALA C C 178.852 0.25 1 885 80 80 ALA CA C 55.935 0.25 1 886 80 80 ALA CB C 19.185 0.25 1 887 80 80 ALA N N 119.433 0.2 1 888 81 81 LYS H H 7.343 0.02 1 889 81 81 LYS HA H 3.948 0.02 1 890 81 81 LYS HB2 H 1.944 0.02 2 891 81 81 LYS HB3 H 1.944 0.02 2 892 81 81 LYS HG2 H 1.499 0.02 2 893 81 81 LYS HG3 H 1.346 0.02 2 894 81 81 LYS HD2 H 1.723 0.02 2 895 81 81 LYS HD3 H 1.723 0.02 2 896 81 81 LYS HE2 H 3.021 0.02 2 897 81 81 LYS HE3 H 3.021 0.02 2 898 81 81 LYS C C 179.063 0.25 1 899 81 81 LYS CA C 59.435 0.25 1 900 81 81 LYS CB C 32.435 0.25 1 901 81 81 LYS CG C 24.935 0.25 1 902 81 81 LYS CD C 29.435 0.25 1 903 81 81 LYS CE C 42.185 0.25 1 904 81 81 LYS N N 115.727 0.2 1 905 82 82 ARG H H 7.771 0.02 1 906 82 82 ARG HA H 3.984 0.02 1 907 82 82 ARG HB2 H 1.518 0.02 2 908 82 82 ARG HB3 H 1.135 0.02 2 909 82 82 ARG HG2 H 1.023 0.02 2 910 82 82 ARG HG3 H 0.691 0.02 2 911 82 82 ARG HD2 H 3.392 0.02 2 912 82 82 ARG HD3 H 2.575 0.02 2 913 82 82 ARG HE H 6.488 0.02 1 914 82 82 ARG C C 178.22 0.25 1 915 82 82 ARG CA C 57.185 0.25 1 916 82 82 ARG CB C 29.435 0.25 1 917 82 82 ARG CG C 25.435 0.25 1 918 82 82 ARG CD C 43.123 0.25 1 919 82 82 ARG N N 119.905 0.2 1 920 82 82 ARG NE N 84.384 0.2 1 921 83 83 LEU H H 8.682 0.02 1 922 83 83 LEU HA H 4.069 0.02 1 923 83 83 LEU HB2 H 2.188 0.02 2 924 83 83 LEU HB3 H 1.281 0.02 2 925 83 83 LEU HG H 2.092 0.02 1 926 83 83 LEU HD1 H 0.941 0.02 2 927 83 83 LEU HD2 H 0.948 0.02 2 928 83 83 LEU C C 179.33 0.25 1 929 83 83 LEU CA C 57.685 0.25 1 930 83 83 LEU CB C 42.185 0.25 1 931 83 83 LEU CG C 26.685 0.25 1 932 83 83 LEU CD1 C 27.935 0.25 2 933 83 83 LEU CD2 C 23.685 0.25 2 934 83 83 LEU N N 117.492 0.2 1 935 84 84 GLY H H 8.403 0.02 1 936 84 84 GLY HA2 H 3.629 0.02 2 937 84 84 GLY HA3 H 3.629 0.02 2 938 84 84 GLY C C 175.313 0.02 1 939 84 84 GLY CA C 46.685 0.02 1 940 84 84 GLY N N 105.859 0.2 1 941 85 85 GLU H H 7.78 0.02 1 942 85 85 GLU HA H 3.942 0.02 1 943 85 85 GLU HB2 H 2.251 0.02 2 944 85 85 GLU HB3 H 1.956 0.02 2 945 85 85 GLU HG2 H 2.458 0.02 2 946 85 85 GLU HG3 H 2.248 0.02 2 947 85 85 GLU C C 179.105 0.25 1 948 85 85 GLU CA C 58.685 0.25 1 949 85 85 GLU CB C 29.935 0.25 1 950 85 85 GLU CG C 36.185 0.25 1 951 85 85 GLU N N 120.979 0.2 1 952 86 86 LEU H H 7.635 0.02 1 953 86 86 LEU HA H 3.943 0.02 1 954 86 86 LEU HB2 H 1.161 0.02 2 955 86 86 LEU HB3 H 0.142 0.02 2 956 86 86 LEU HG H 1.444 0.02 1 957 86 86 LEU HD1 H 0.669 0.02 2 958 86 86 LEU HD2 H 0.657 0.02 2 959 86 86 LEU C C 179.667 0.25 1 960 86 86 LEU CA C 56.685 0.25 1 961 86 86 LEU CB C 43.123 0.25 1 962 86 86 LEU CG C 26.685 0.25 1 963 86 86 LEU CD1 C 25.685 0.25 2 964 86 86 LEU CD2 C 21.935 0.25 2 965 86 86 LEU N N 116.553 0.2 1 966 87 87 TYR H H 7.942 0.02 1 967 87 87 TYR HA H 4.898 0.02 1 968 87 87 TYR HB2 H 3.203 0.02 2 969 87 87 TYR HB3 H 2.535 0.02 2 970 87 87 TYR HD1 H 7.042 0.02 3 971 87 87 TYR HD2 H 7.042 0.02 3 972 87 87 TYR HE1 H 6.634 0.02 3 973 87 87 TYR HE2 H 6.634 0.02 3 974 87 87 TYR C C 175.425 0.25 1 975 87 87 TYR CA C 58.685 0.25 1 976 87 87 TYR CB C 40.309 0.25 1 977 87 87 TYR N N 114.001 0.2 1 978 88 88 LEU H H 7.637 0.02 1 979 88 88 LEU HA H 4.365 0.02 1 980 88 88 LEU HB2 H 1.916 0.02 2 981 88 88 LEU HB3 H 1.504 0.02 2 982 88 88 LEU HG H 1.502 0.02 1 983 88 88 LEU HD1 H 0.661 0.02 2 984 88 88 LEU HD2 H 0.643 0.02 2 985 88 88 LEU CA C 56.185 0.25 1 986 88 88 LEU CB C 42.185 0.25 1 987 88 88 LEU CG C 27.185 0.25 1 988 88 88 LEU CD1 C 25.435 0.25 2 989 88 88 LEU CD2 C 22.685 0.25 2 990 88 88 LEU N N 125.119 0.2 1 stop_ save_