data_17886 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignments of holo-acyl carrier protein of Leishmania major ; _BMRB_accession_number 17886 _BMRB_flat_file_name bmr17886.str _Entry_type original _Submission_date 2011-08-27 _Accession_date 2011-08-27 _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 Kumar Ambrish . . 2 Surolia Avadhesha . . 3 Sundd Monica . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 413 "13C chemical shifts" 333 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-30 update BMRB 'update entry citation' 2012-02-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and side chain 1H, 15N & 13C chemical shift assignments of the holo-acyl carrier protein (ACP) of Leishmania major' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22278299 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumar Ambrish . . 2 Surolia Avadhesha . . 3 Sundd Monica . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 6 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 221 _Page_last 223 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'holo-acyl carrier protein monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'holo acyl carrier protein' $acyl_carrier_protein_polypetide 4'-PHOSPHOPANTETHEINE $PNS 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_acyl_carrier_protein_polypetide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common acyl_carrier_protein_polypetide _Molecular_mass 8996.2 _Mol_thiol_state 'all free' loop_ _Biological_function 'Carrier of the growing fatty acid chain in fatty acid biosynthesis' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; MNDVLTRVLEVVKNFEKVDA SKVTPESHFVKDLGLNSLDV VEVVFAIEQEFILDIPDHDA EKIQSIPDAVEYIAQNPMAK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 ASP 4 VAL 5 LEU 6 THR 7 ARG 8 VAL 9 LEU 10 GLU 11 VAL 12 VAL 13 LYS 14 ASN 15 PHE 16 GLU 17 LYS 18 VAL 19 ASP 20 ALA 21 SER 22 LYS 23 VAL 24 THR 25 PRO 26 GLU 27 SER 28 HIS 29 PHE 30 VAL 31 LYS 32 ASP 33 LEU 34 GLY 35 LEU 36 ASN 37 SER 38 LEU 39 ASP 40 VAL 41 VAL 42 GLU 43 VAL 44 VAL 45 PHE 46 ALA 47 ILE 48 GLU 49 GLN 50 GLU 51 PHE 52 ILE 53 LEU 54 ASP 55 ILE 56 PRO 57 ASP 58 HIS 59 ASP 60 ALA 61 GLU 62 LYS 63 ILE 64 GLN 65 SER 66 ILE 67 PRO 68 ASP 69 ALA 70 VAL 71 GLU 72 TYR 73 ILE 74 ALA 75 GLN 76 ASN 77 PRO 78 MET 79 ALA 80 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2M5R "Solution Structure Of Holo-acyl Carrier Protein Of Leishmania Major" 100.00 80 100.00 100.00 5.67e-48 EMBL CAM45307 "putative acyl carrier protein [Leishmania braziliensis MHOM/BR/75/M2904]" 98.75 150 98.73 98.73 3.27e-46 EMBL CAM69012 "putative acyl carrier protein [Leishmania infantum JPCM5]" 98.75 150 100.00 100.00 2.84e-47 EMBL CBZ12089 "putative acyl carrier protein [Leishmania major strain Friedlin]" 98.75 150 98.73 100.00 1.19e-46 EMBL CBZ35190 "acyl carrier protein, putative [Leishmania donovani]" 98.75 150 100.00 100.00 3.03e-47 EMBL CCW61043 "unnamed protein product [Phytomonas sp. isolate EM1]" 98.75 148 97.47 98.73 6.51e-46 GB AIN99409 "acyl carrier protein, putative [Leishmania panamensis]" 98.75 150 98.73 98.73 3.34e-46 GB EPY25189 "NADH dehydrogenase (ubiquinone) 1 alpha/beta subcomplex 1 [Strigomonas culicis]" 98.75 150 98.73 98.73 2.57e-46 GB KPI86796 "acyl carrier protein putative (ACP) [Leptomonas seymouri]" 98.75 120 98.73 98.73 1.67e-46 REF XP_001466301 "putative acyl carrier protein [Leishmania infantum JPCM5]" 98.75 150 100.00 100.00 2.84e-47 REF XP_001565791 "putative acyl carrier protein [Leishmania braziliensis MHOM/BR/75/M2904]" 98.75 150 98.73 98.73 3.27e-46 REF XP_003721835 "putative acyl carrier protein [Leishmania major strain Friedlin]" 98.75 150 98.73 100.00 1.19e-46 REF XP_003861887 "acyl carrier protein, putative [Leishmania donovani]" 98.75 150 100.00 100.00 3.03e-47 REF XP_010700116 "acyl carrier protein, putative [Leishmania panamensis]" 98.75 150 98.73 98.73 3.34e-46 stop_ save_ ############# # Ligands # ############# save_PNS _Saveframe_category ligand _Mol_type non-polymer _Name_common "PNS (4'-PHOSPHOPANTETHEINE)" _BMRB_code . _PDB_code PNS _Molecular_mass 358.348 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 29 13:00:15 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O23 O23 O . 0 . ? P24 P24 P . 0 . ? O25 O25 O . 0 . ? O26 O26 O . 0 . ? O27 O27 O . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? O33 O33 O . 0 . ? C34 C34 C . 0 . ? O35 O35 O . 0 . ? N36 N36 N . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? O40 O40 O . 0 . ? N41 N41 N . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? S44 S44 S . 0 . ? HOP1 HOP1 H . 0 . ? HOP2 HOP2 H . 0 . ? H282 H282 H . 0 . ? H281 H281 H . 0 . ? H303 H303 H . 0 . ? H302 H302 H . 0 . ? H301 H301 H . 0 . ? H313 H313 H . 0 . ? H312 H312 H . 0 . ? H311 H311 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H36 H36 H . 0 . ? H372 H372 H . 0 . ? H371 H371 H . 0 . ? H382 H382 H . 0 . ? H381 H381 H . 0 . ? H41 H41 H . 0 . ? H422 H422 H . 0 . ? H421 H421 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H44 H44 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O23 P24 ? ? SING O23 HOP1 ? ? SING P24 O25 ? ? DOUB P24 O26 ? ? SING P24 O27 ? ? SING O25 HOP2 ? ? SING O27 C28 ? ? SING C28 C29 ? ? SING C28 H282 ? ? SING C28 H281 ? ? SING C29 C30 ? ? SING C29 C31 ? ? SING C29 C32 ? ? SING C30 H303 ? ? SING C30 H302 ? ? SING C30 H301 ? ? SING C31 H313 ? ? SING C31 H312 ? ? SING C31 H311 ? ? SING C32 O33 ? ? SING C32 C34 ? ? SING C32 H32 ? ? SING O33 H33 ? ? DOUB C34 O35 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING N36 H36 ? ? SING C37 C38 ? ? SING C37 H372 ? ? SING C37 H371 ? ? SING C38 C39 ? ? SING C38 H382 ? ? SING C38 H381 ? ? DOUB C39 O40 ? ? SING C39 N41 ? ? SING N41 C42 ? ? SING N41 H41 ? ? SING C42 C43 ? ? SING C42 H422 ? ? SING C42 H421 ? ? SING C43 S44 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING S44 H44 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $acyl_carrier_protein_polypetide 'Leishmania major' 347515 Eukaryota . Leishmania major Friedlin acp 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 $acyl_carrier_protein_polypetide 'recombinant technology' . Leishmania major Friedlin 'pET 28a(+)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'In sample protease inhibitor coocktail (from Sigma)was used to avoid protease degradation' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $acyl_carrier_protein_polypetide 2 mM . . 'natural abundance' $PNS 2 mM . . 'natural abundance' 'sodium phosphate' . mM 1 2 '[U-99% 13C; U-99% 15N]' H2O 90 % . . 'natural abundance' D2O 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 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.0 0.1 pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm . external indirect . . . . DSS H 1 'methyl protons' ppm . external direct . . . 1.0 DSS N 15 'methyl protons' ppm . external indirect . . . . 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' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HNCO' '3D C(CO)NH' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'holo acyl carrier protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.449 0.020 1 2 1 1 MET HA H 3.975 0.020 1 3 1 1 MET HB2 H 2.362 0.020 2 4 1 1 MET HB3 H 1.952 0.020 2 5 1 1 MET C C 176.092 0.3 1 6 1 1 MET CA C 57.401 0.3 1 7 1 1 MET CB C 31.764 0.3 1 8 1 1 MET N N 119.039 0.3 1 9 2 2 ASN H H 8.218 0.020 1 10 2 2 ASN HA H 4.495 0.020 1 11 2 2 ASN HB2 H 2.696 0.020 1 12 2 2 ASN HB3 H 2.696 0.020 1 13 2 2 ASN HD21 H 7.74 0.020 1 14 2 2 ASN HD22 H 6.87 0.020 1 15 2 2 ASN C C 173.846 0.3 1 16 2 2 ASN CA C 55.329 0.3 1 17 2 2 ASN CB C 38.455 0.3 1 18 2 2 ASN N N 118.163 0.3 1 19 2 2 ASN ND2 N 113.017 0.3 1 20 3 3 ASP H H 8.212 0.020 1 21 3 3 ASP HA H 4.454 0.020 1 22 3 3 ASP HB2 H 2.858 0.020 2 23 3 3 ASP HB3 H 2.732 0.020 2 24 3 3 ASP C C 174.914 0.3 1 25 3 3 ASP CA C 55.405 0.3 1 26 3 3 ASP CB C 40.494 0.3 1 27 3 3 ASP N N 121.548 0.3 1 28 4 4 VAL H H 7.900 0.020 1 29 4 4 VAL HA H 3.656 0.020 1 30 4 4 VAL HB H 2.031 0.020 1 31 4 4 VAL HG1 H 0.775 0.020 1 32 4 4 VAL HG2 H 0.744 0.020 1 33 4 4 VAL C C 174.803 0.3 1 34 4 4 VAL CA C 66.969 0.3 1 35 4 4 VAL CB C 31.396 0.3 1 36 4 4 VAL CG1 C 21.992 0.3 1 37 4 4 VAL CG2 C 21.992 0.3 1 38 4 4 VAL N N 119.595 0.3 1 39 5 5 LEU H H 8.292 0.020 1 40 5 5 LEU HA H 3.893 0.020 1 41 5 5 LEU HB2 H 1.941 0.020 2 42 5 5 LEU HB3 H 1.513 0.020 2 43 5 5 LEU HD1 H 0.915 0.020 1 44 5 5 LEU HD2 H 0.836 0.020 1 45 5 5 LEU C C 174.872 0.3 1 46 5 5 LEU CA C 58.727 0.3 1 47 5 5 LEU CB C 40.743 0.3 1 48 5 5 LEU CG C 23.393 0.3 1 49 5 5 LEU CD1 C 25.834 0.3 1 50 5 5 LEU CD2 C 25.728 0.3 1 51 5 5 LEU N N 119.430 0.3 1 52 6 6 THR H H 8.218 0.020 1 53 6 6 THR HA H 4.193 0.020 1 54 6 6 THR HB H 3.674 0.020 1 55 6 6 THR HG2 H 1.164 0.020 1 56 6 6 THR C C 173.832 0.3 1 57 6 6 THR CA C 68.748 0.3 1 58 6 6 THR CB C 67.050 0.3 1 59 6 6 THR CG2 C 21.347 0.3 1 60 6 6 THR N N 113.371 0.3 1 61 7 7 ARG H H 7.590 0.020 1 62 7 7 ARG HA H 4.012 0.020 1 63 7 7 ARG HB2 H 1.929 0.020 2 64 7 7 ARG HB3 H 1.768 0.020 2 65 7 7 ARG HG2 H 1.622 0.020 2 66 7 7 ARG HG3 H 1.461 0.020 2 67 7 7 ARG HD2 H 3.468 0.020 1 68 7 7 ARG C C 176.286 0.3 1 69 7 7 ARG CA C 59.327 0.3 1 70 7 7 ARG CB C 32.630 0.3 1 71 7 7 ARG CG C 27.335 0.3 1 72 7 7 ARG CD C 44.703 0.3 1 73 7 7 ARG N N 119.802 0.3 1 74 8 8 VAL H H 8.783 0.020 1 75 8 8 VAL HA H 3.486 0.020 1 76 8 8 VAL HB H 2.170 0.020 1 77 8 8 VAL HG1 H 1.018 0.020 1 78 8 8 VAL HG2 H 0.891 0.020 1 79 8 8 VAL C C 174.761 0.3 1 80 8 8 VAL CA C 67.873 0.3 1 81 8 8 VAL CB C 31.049 0.3 1 82 8 8 VAL CG1 C 24.687 0.3 1 83 8 8 VAL CG2 C 22.930 0.3 1 84 8 8 VAL N N 119.732 0.3 1 85 9 9 LEU H H 8.798 0.020 1 86 9 9 LEU HA H 3.678 0.020 1 87 9 9 LEU HB2 H 2.035 0.020 2 88 9 9 LEU HB3 H 1.156 0.020 2 89 9 9 LEU HG H 1.691 0.020 1 90 9 9 LEU HD1 H 0.733 0.020 1 91 9 9 LEU HD2 H 0.579 0.020 1 92 9 9 LEU C C 175.773 0.3 1 93 9 9 LEU CA C 58.736 0.3 1 94 9 9 LEU CB C 42.134 0.3 1 95 9 9 LEU CG C 26.536 0.3 1 96 9 9 LEU CD1 C 24.177 0.3 1 97 9 9 LEU CD2 C 23.993 0.3 1 98 9 9 LEU N N 118.029 0.3 1 99 10 10 GLU H H 7.528 0.020 1 100 10 10 GLU HA H 3.827 0.020 1 101 10 10 GLU HB2 H 2.014 0.020 1 102 10 10 GLU HB3 H 2.014 0.020 1 103 10 10 GLU HG2 H 2.251 0.020 1 104 10 10 GLU HG3 H 2.251 0.020 1 105 10 10 GLU C C 175.911 0.3 1 106 10 10 GLU CA C 59.160 0.3 1 107 10 10 GLU CB C 29.161 0.3 1 108 10 10 GLU CG C 35.706 0.3 1 109 10 10 GLU N N 116.181 0.3 1 110 11 11 VAL H H 7.684 0.020 1 111 11 11 VAL HA H 3.601 0.020 1 112 11 11 VAL HB H 2.140 0.020 1 113 11 11 VAL HG1 H 0.997 0.020 1 114 11 11 VAL HG2 H 0.777 0.020 1 115 11 11 VAL C C 174.290 0.3 1 116 11 11 VAL CA C 65.986 0.3 1 117 11 11 VAL CB C 31.349 0.3 1 118 11 11 VAL CG1 C 22.842 0.3 1 119 11 11 VAL CG2 C 22.771 0.3 1 120 11 11 VAL N N 118.229 0.3 1 121 12 12 VAL H H 8.132 0.020 1 122 12 12 VAL HA H 4.765 0.020 1 123 12 12 VAL HB H 3.441 0.020 1 124 12 12 VAL HG1 H 0.996 0.020 1 125 12 12 VAL HG2 H 0.853 0.020 1 126 12 12 VAL CA C 67.204 0.3 1 127 12 12 VAL CB C 31.272 0.3 1 128 12 12 VAL CG1 C 22.939 0.3 1 129 12 12 VAL N N 118.204 0.3 1 130 13 13 LYS H H 8.542 0.020 1 131 13 13 LYS HB2 H 1.813 0.020 2 132 13 13 LYS HB3 H 1.714 0.020 2 133 13 13 LYS HG2 H 1.315 0.020 2 134 13 13 LYS HG3 H 1.172 0.020 2 135 13 13 LYS HD2 H 1.542 0.020 1 136 13 13 LYS C C 174.401 0.3 1 137 13 13 LYS CA C 60.190 0.3 1 138 13 13 LYS CB C 32.613 0.3 1 139 13 13 LYS CG C 27.182 0.3 1 140 13 13 LYS CD C 29.526 0.3 1 141 13 13 LYS CE C 41.666 0.3 1 142 13 13 LYS N N 115.041 0.3 1 143 14 14 ASN H H 7.380 0.020 1 144 14 14 ASN HA H 4.561 0.020 1 145 14 14 ASN HB2 H 2.825 0.020 2 146 14 14 ASN HB3 H 2.743 0.020 2 147 14 14 ASN HD21 H 7.684 0.020 1 148 14 14 ASN HD22 H 6.859 0.020 1 149 14 14 ASN C C 172.045 0.3 1 150 14 14 ASN CA C 53.210 0.3 1 151 14 14 ASN CB C 39.011 0.3 1 152 14 14 ASN N N 113.638 0.3 1 153 14 14 ASN ND2 N 113.834 0.3 1 154 15 15 PHE H H 7.637 0.020 1 155 15 15 PHE HA H 4.419 0.020 1 156 15 15 PHE HB2 H 3.076 0.020 2 157 15 15 PHE HB3 H 3.051 0.020 2 158 15 15 PHE HD1 H 7.187 0.020 1 159 15 15 PHE HZ H 7.133 0.020 1 160 15 15 PHE C C 175.315 0.3 1 161 15 15 PHE CA C 58.685 0.3 1 162 15 15 PHE CB C 38.748 0.3 1 163 15 15 PHE CD1 C 131.432 0.3 1 164 15 15 PHE CD2 C 131.534 0.3 1 165 15 15 PHE CE1 C 131.191 0.3 1 166 15 15 PHE CZ C 129.839 0.3 1 167 15 15 PHE N N 124.110 0.3 1 168 16 16 GLU H H 8.532 0.020 1 169 16 16 GLU HA H 3.862 0.020 1 170 16 16 GLU HB2 H 1.820 0.020 2 171 16 16 GLU HB3 H 1.689 0.020 2 172 16 16 GLU HG2 H 2.049 0.020 2 173 16 16 GLU HG3 H 2.039 0.020 2 174 16 16 GLU C C 173.999 0.3 1 175 16 16 GLU CA C 59.446 0.3 1 176 16 16 GLU CB C 29.169 0.3 1 177 16 16 GLU CG C 35.706 0.3 1 178 16 16 GLU N N 127.935 0.3 1 179 17 17 LYS H H 6.212 0.020 1 180 17 17 LYS HA H 4.071 0.020 1 181 17 17 LYS HB2 H 1.899 0.020 2 182 17 17 LYS HB3 H 1.337 0.020 2 183 17 17 LYS HG3 H 1.284 0.020 1 184 17 17 LYS HD2 H 1.622 0.020 2 185 17 17 LYS HD3 H 1.541 0.020 2 186 17 17 LYS HE2 H 2.931 0.020 1 187 17 17 LYS C C 173.347 0.3 1 188 17 17 LYS CA C 56.410 0.3 1 189 17 17 LYS CB C 32.991 0.3 1 190 17 17 LYS CG C 25.443 0.3 1 191 17 17 LYS CD C 28.915 0.3 1 192 17 17 LYS CE C 32.890 0.3 1 193 17 17 LYS N N 112.927 0.3 1 194 18 18 VAL H H 7.669 0.020 1 195 18 18 VAL HA H 3.899 0.020 1 196 18 18 VAL HB H 2.366 0.020 1 197 18 18 VAL HG1 H 1.005 0.020 1 198 18 18 VAL HG2 H 0.706 0.020 1 199 18 18 VAL C C 171.948 0.3 1 200 18 18 VAL CA C 61.580 0.3 1 201 18 18 VAL CB C 33.300 0.3 1 202 18 18 VAL CG1 C 23.870 0.3 1 203 18 18 VAL CG2 C 22.227 0.3 1 204 18 18 VAL N N 119.111 0.3 1 205 19 19 ASP H H 8.390 0.020 1 206 19 19 ASP HA H 4.620 0.020 1 207 19 19 ASP HB2 H 2.772 0.020 2 208 19 19 ASP HB3 H 2.526 0.020 2 209 19 19 ASP C C 173.569 0.3 1 210 19 19 ASP CA C 51.852 0.3 1 211 19 19 ASP CB C 39.651 0.3 1 212 19 19 ASP N N 125.544 0.3 1 213 20 20 ALA H H 8.892 0.020 1 214 20 20 ALA HA H 3.826 0.020 1 215 20 20 ALA HB H 1.482 0.020 1 216 20 20 ALA C C 176.632 0.3 1 217 20 20 ALA CA C 55.293 0.3 1 218 20 20 ALA CB C 18.925 0.3 1 219 20 20 ALA N N 128.890 0.3 1 220 21 21 SER H H 8.234 0.020 1 221 21 21 SER HA H 4.165 0.020 1 222 21 21 SER HB2 H 3.911 0.020 1 223 21 21 SER C C 172.751 0.3 1 224 21 21 SER CA C 60.624 0.3 1 225 21 21 SER CB C 63.008 0.3 1 226 21 21 SER N N 111.527 0.3 1 227 22 22 LYS H H 7.897 0.020 1 228 22 22 LYS HA H 4.255 0.020 1 229 22 22 LYS HB2 H 1.712 0.020 1 230 22 22 LYS HG2 H 1.378 0.020 2 231 22 22 LYS HG3 H 1.260 0.020 2 232 22 22 LYS HD2 H 1.792 0.020 1 233 22 22 LYS HE2 H 2.962 0.020 1 234 22 22 LYS C C 173.389 0.3 1 235 22 22 LYS CA C 55.339 0.3 1 236 22 22 LYS CB C 33.855 0.3 1 237 22 22 LYS CG C 25.225 0.3 1 238 22 22 LYS CD C 28.767 0.3 1 239 22 22 LYS CE C 42.067 0.3 1 240 22 22 LYS N N 120.075 0.3 1 241 23 23 VAL H H 6.946 0.020 1 242 23 23 VAL HA H 3.746 0.020 1 243 23 23 VAL HB H 1.914 0.020 1 244 23 23 VAL HG1 H 0.906 0.020 1 245 23 23 VAL HG2 H 0.793 0.020 1 246 23 23 VAL C C 172.571 0.3 1 247 23 23 VAL CA C 63.541 0.3 1 248 23 23 VAL CB C 31.451 0.3 1 249 23 23 VAL CG1 C 24.470 0.3 1 250 23 23 VAL CG2 C 22.749 0.3 1 251 23 23 VAL N N 118.566 0.3 1 252 24 24 THR H H 9.130 0.020 1 253 24 24 THR HA H 4.878 0.020 1 254 24 24 THR HB H 4.563 0.020 1 255 24 24 THR HG2 H 1.075 0.020 1 256 24 24 THR CA C 58.905 0.3 1 257 24 24 THR CB C 69.654 0.3 1 258 24 24 THR N N 121.786 0.3 1 259 25 25 PRO HA H 4.148 0.020 1 260 25 25 PRO HB2 H 2.377 0.020 2 261 25 25 PRO HB3 H 1.887 0.020 2 262 25 25 PRO C C 172.142 0.3 1 263 25 25 PRO CA C 64.435 0.3 1 264 25 25 PRO CB C 32.210 0.3 1 265 25 25 PRO CG C 28.270 0.3 1 266 25 25 PRO CD C 50.876 0.3 1 267 26 26 GLU H H 7.464 0.020 1 268 26 26 GLU HA H 4.262 0.020 1 269 26 26 GLU HB2 H 1.613 0.020 2 270 26 26 GLU HB3 H 1.658 0.020 2 271 26 26 GLU HG2 H 2.129 0.020 1 272 26 26 GLU C C 174.803 0.3 1 273 26 26 GLU CA C 54.887 0.3 1 274 26 26 GLU CB C 30.459 0.3 1 275 26 26 GLU CG C 36.361 0.3 1 276 26 26 GLU N N 110.708 0.3 1 277 27 27 SER H H 7.699 0.020 1 278 27 27 SER HA H 4.134 0.020 1 279 27 27 SER HB2 H 3.731 0.020 2 280 27 27 SER HB3 H 3.695 0.020 2 281 27 27 SER C C 169.370 0.3 1 282 27 27 SER CA C 62.187 0.3 1 283 27 27 SER CB C 64.581 0.3 1 284 27 27 SER N N 116.105 0.3 1 285 28 28 HIS H H 10.723 0.020 1 286 28 28 HIS HA H 3.975 0.020 1 287 28 28 HIS HB2 H 3.133 0.020 2 288 28 28 HIS HB3 H 3.011 0.020 2 289 28 28 HIS HD1 H 7.118 0.020 1 290 28 28 HIS HE1 H 8.219 0.020 1 291 28 28 HIS C C 175.842 0.3 1 292 28 28 HIS CA C 56.743 0.3 1 293 28 28 HIS CB C 32.991 0.3 1 294 28 28 HIS CE1 C 137.606 0.3 1 295 28 28 HIS N N 127.329 0.3 1 296 29 29 PHE H H 8.343 0.020 1 297 29 29 PHE HA H 4.147 0.020 1 298 29 29 PHE HB2 H 3.024 0.020 2 299 29 29 PHE HB3 H 2.898 0.020 2 300 29 29 PHE HD1 H 6.789 0.020 1 301 29 29 PHE HE1 H 6.370 0.020 1 302 29 29 PHE C C 172.502 0.3 1 303 29 29 PHE CA C 59.004 0.3 1 304 29 29 PHE CB C 37.546 0.3 1 305 29 29 PHE CD1 C 129.522 0.3 1 306 29 29 PHE CE1 C 128.020 0.3 1 307 29 29 PHE N N 126.911 0.3 1 308 30 30 VAL H H 8.794 0.020 1 309 30 30 VAL HA H 4.244 0.020 1 310 30 30 VAL HB H 2.172 0.020 1 311 30 30 VAL HG1 H 0.991 0.020 1 312 30 30 VAL HG2 H 0.952 0.020 1 313 30 30 VAL C C 177.090 0.3 1 314 30 30 VAL CA C 64.450 0.3 1 315 30 30 VAL CB C 33.884 0.3 1 316 30 30 VAL CG1 C 22.183 0.3 1 317 30 30 VAL CG2 C 20.405 0.3 1 318 30 30 VAL N N 118.081 0.3 1 319 31 31 LYS H H 9.730 0.020 1 320 31 31 LYS HA H 3.880 0.020 1 321 31 31 LYS HB2 H 1.611 0.020 2 322 31 31 LYS HB3 H 1.569 0.020 2 323 31 31 LYS HG2 H 1.182 0.020 2 324 31 31 LYS HG3 H 1.021 0.020 2 325 31 31 LYS HD2 H 1.418 0.020 2 326 31 31 LYS HD3 H 1.304 0.020 2 327 31 31 LYS HE2 H 2.576 0.020 2 328 31 31 LYS HE3 H 2.469 0.020 2 329 31 31 LYS C C 174.886 0.3 1 330 31 31 LYS CA C 59.803 0.3 1 331 31 31 LYS CB C 32.518 0.3 1 332 31 31 LYS CG C 25.239 0.3 1 333 31 31 LYS CD C 28.569 0.3 1 334 31 31 LYS CE C 41.139 0.3 1 335 31 31 LYS N N 120.007 0.3 1 336 32 32 ASP H H 7.730 0.020 1 337 32 32 ASP HA H 5.046 0.020 1 338 32 32 ASP HB2 H 3.154 0.020 2 339 32 32 ASP HB3 H 2.964 0.020 2 340 32 32 ASP C C 174.830 0.3 1 341 32 32 ASP CA C 55.729 0.3 1 342 32 32 ASP CB C 42.192 0.3 1 343 32 32 ASP N N 111.326 0.3 1 344 33 33 LEU H H 7.103 0.020 1 345 33 33 LEU HA H 4.612 0.020 1 346 33 33 LEU HB2 H 2.497 0.020 2 347 33 33 LEU HB3 H 1.593 0.020 2 348 33 33 LEU HG H 1.401 0.020 1 349 33 33 LEU HD1 H 0.935 0.020 1 350 33 33 LEU HD2 H 0.741 0.020 1 351 33 33 LEU C C 174.761 0.3 1 352 33 33 LEU CA C 53.969 0.3 1 353 33 33 LEU CB C 40.881 0.3 1 354 33 33 LEU CG C 26.154 0.3 1 355 33 33 LEU CD1 C 26.284 0.3 1 356 33 33 LEU N N 112.896 0.3 1 357 34 34 GLY H H 7.307 0.020 1 358 34 34 GLY HA2 H 3.918 0.020 1 359 34 34 GLY HA3 H 3.918 0.020 1 360 34 34 GLY C C 171.601 0.3 1 361 34 34 GLY CA C 46.528 0.3 1 362 34 34 GLY N N 106.612 0.3 1 363 35 35 LEU H H 8.001 0.020 1 364 35 35 LEU HA H 4.366 0.020 1 365 35 35 LEU HB2 H 1.634 0.020 2 366 35 35 LEU HB3 H 1.457 0.020 2 367 35 35 LEU HD1 H 0.672 0.020 1 368 35 35 LEU HD2 H 0.411 0.020 1 369 35 35 LEU C C 173.694 0.3 1 370 35 35 LEU CA C 54.275 0.3 1 371 35 35 LEU CB C 40.919 0.3 1 372 35 35 LEU CG C 40.919 0.3 1 373 35 35 LEU CD1 C 21.699 0.3 1 374 35 35 LEU CD2 C 24.902 0.3 1 375 35 35 LEU N N 118.776 0.3 1 376 36 36 ASN H H 9.113 0.020 1 377 36 36 ASN HA H 4.902 0.020 1 378 36 36 ASN HB2 H 3.184 0.020 2 379 36 36 ASN HB3 H 2.817 0.020 2 380 36 36 ASN HD21 H 7.469 0.020 1 381 36 36 ASN HD22 H 6.803 0.020 1 382 36 36 ASN C C 173.680 0.3 1 383 36 36 ASN CA C 50.766 0.3 1 384 36 36 ASN CB C 39.206 0.3 1 385 36 36 ASN N N 118.360 0.3 1 386 36 36 ASN ND2 N 111.951 0.3 1 387 37 37 SER H H 8.735 0.020 1 388 37 37 SER HA H 4.940 0.020 1 389 37 37 SER HB2 H 4.045 0.020 1 390 37 37 SER HB3 H 4.045 0.020 1 391 37 37 SER C C 174.193 0.3 1 392 37 37 SER CA C 57.916 0.3 1 393 37 37 SER CB C 65.228 0.3 1 394 37 37 SER N N 111.905 0.3 1 395 38 38 LEU H H 7.777 0.020 1 396 38 38 LEU HA H 4.101 0.020 1 397 38 38 LEU HB2 H 1.596 0.020 2 398 38 38 LEU HB3 H 1.526 0.020 2 399 38 38 LEU HG H 1.733 0.020 1 400 38 38 LEU HD1 H 0.839 0.020 1 401 38 38 LEU C C 176.729 0.3 1 402 38 38 LEU CA C 57.551 0.3 1 403 38 38 LEU CB C 40.893 0.3 1 404 38 38 LEU CG C 40.881 0.3 1 405 38 38 LEU CD1 C 24.749 0.3 1 406 38 38 LEU CD2 C 23.581 0.3 1 407 38 38 LEU N N 124.069 0.3 1 408 39 39 ASP H H 8.155 0.020 1 409 39 39 ASP HA H 4.280 0.020 1 410 39 39 ASP HB2 H 3.031 0.020 2 411 39 39 ASP HB3 H 2.443 0.020 2 412 39 39 ASP C C 175.634 0.3 1 413 39 39 ASP CA C 56.718 0.3 1 414 39 39 ASP CB C 42.319 0.3 1 415 39 39 ASP N N 120.414 0.3 1 416 40 40 VAL H H 7.998 0.020 1 417 40 40 VAL HA H 2.969 0.020 1 418 40 40 VAL HB H 2.035 0.020 1 419 40 40 VAL HG1 H 0.873 0.020 1 420 40 40 VAL C C 174.151 0.3 1 421 40 40 VAL CA C 67.122 0.3 1 422 40 40 VAL CB C 31.105 0.3 1 423 40 40 VAL CG1 C 24.353 0.3 1 424 40 40 VAL CG2 C 22.158 0.3 1 425 40 40 VAL N N 117.818 0.3 1 426 41 41 VAL H H 6.961 0.020 1 427 41 41 VAL HA H 3.436 0.020 1 428 41 41 VAL HB H 2.135 0.020 1 429 41 41 VAL HG1 H 0.991 0.020 1 430 41 41 VAL HG2 H 0.756 0.020 1 431 41 41 VAL C C 175.856 0.3 1 432 41 41 VAL CA C 66.146 0.3 1 433 41 41 VAL CB C 31.817 0.3 1 434 41 41 VAL CG1 C 24.285 0.3 1 435 41 41 VAL CG2 C 21.726 0.3 1 436 41 41 VAL N N 117.681 0.3 1 437 42 42 GLU H H 7.228 0.020 1 438 42 42 GLU HA H 4.088 0.020 1 439 42 42 GLU HB2 H 2.291 0.020 2 440 42 42 GLU HB3 H 2.238 0.020 2 441 42 42 GLU HG2 H 2.552 0.020 2 442 42 42 GLU HG3 H 2.373 0.020 2 443 42 42 GLU C C 177.048 0.3 1 444 42 42 GLU CA C 59.255 0.3 1 445 42 42 GLU CB C 29.184 0.3 1 446 42 42 GLU CG C 36.314 0.3 1 447 42 42 GLU N N 117.678 0.3 1 448 43 43 VAL H H 8.091 0.020 1 449 43 43 VAL HA H 3.105 0.020 1 450 43 43 VAL HB H 1.173 0.020 1 451 43 43 VAL HG1 H -0.042 0.020 1 452 43 43 VAL HG2 H -0.245 0.020 1 453 43 43 VAL C C 174.512 0.3 1 454 43 43 VAL CA C 65.670 0.3 1 455 43 43 VAL CB C 30.236 0.3 1 456 43 43 VAL CG1 C 20.777 0.3 1 457 43 43 VAL CG2 C 22.058 0.3 1 458 43 43 VAL N N 123.425 0.3 1 459 44 44 VAL H H 8.280 0.020 1 460 44 44 VAL HA H 3.279 0.020 1 461 44 44 VAL HB H 2.043 0.020 1 462 44 44 VAL HG1 H 0.924 0.020 1 463 44 44 VAL HG2 H 0.867 0.020 1 464 44 44 VAL C C 175.246 0.3 1 465 44 44 VAL CA C 67.832 0.3 1 466 44 44 VAL CB C 30.385 0.3 1 467 44 44 VAL CG1 C 24.079 0.3 1 468 44 44 VAL CG2 C 21.814 0.3 1 469 44 44 VAL N N 121.439 0.3 1 470 45 45 PHE H H 8.186 0.020 1 471 45 45 PHE HA H 4.513 0.020 1 472 45 45 PHE HB2 H 3.193 0.020 1 473 45 45 PHE HD1 H 7.240 0.020 1 474 45 45 PHE C C 175.149 0.3 1 475 45 45 PHE CA C 60.223 0.3 1 476 45 45 PHE CB C 38.170 0.3 1 477 45 45 PHE CD1 C 131.552 0.3 1 478 45 45 PHE N N 120.618 0.3 1 479 46 46 ALA H H 7.960 0.020 1 480 46 46 ALA HA H 4.055 0.020 1 481 46 46 ALA HB H 1.517 0.020 1 482 46 46 ALA C C 178.864 0.3 1 483 46 46 ALA CA C 55.013 0.3 1 484 46 46 ALA CB C 17.481 0.3 1 485 46 46 ALA N N 122.067 0.3 1 486 47 47 ILE H H 8.436 0.020 1 487 47 47 ILE HA H 3.604 0.020 1 488 47 47 ILE HB H 2.237 0.020 1 489 47 47 ILE HG12 H 1.008 0.020 2 490 47 47 ILE HG13 H 0.887 0.020 2 491 47 47 ILE HG2 H 0.776 0.020 1 492 47 47 ILE HD1 H 0.667 0.020 1 493 47 47 ILE C C 174.636 0.3 1 494 47 47 ILE CA C 66.374 0.3 1 495 47 47 ILE CB C 37.555 0.3 1 496 47 47 ILE CG1 C 30.035 0.3 1 497 47 47 ILE CG2 C 17.615 0.3 1 498 47 47 ILE CD1 C 13.436 0.3 1 499 47 47 ILE N N 121.987 0.3 1 500 48 48 GLU H H 8.858 0.020 1 501 48 48 GLU HA H 3.817 0.020 1 502 48 48 GLU HB2 H 2.260 0.020 1 503 48 48 GLU HB3 H 2.260 0.020 1 504 48 48 GLU HG2 H 2.576 0.020 2 505 48 48 GLU HG3 H 2.417 0.020 2 506 48 48 GLU C C 176.410 0.3 1 507 48 48 GLU CA C 60.171 0.3 1 508 48 48 GLU CB C 28.385 0.3 1 509 48 48 GLU CG C 35.735 0.3 1 510 48 48 GLU N N 120.293 0.3 1 511 49 49 GLN H H 8.030 0.020 1 512 49 49 GLN HA H 3.890 0.020 1 513 49 49 GLN HB2 H 2.048 0.020 2 514 49 49 GLN HB3 H 1.940 0.020 2 515 49 49 GLN HE21 H 6.750 0.020 1 516 49 49 GLN HE22 H 6.805 0.020 1 517 49 49 GLN C C 175.925 0.3 1 518 49 49 GLN CA C 57.920 0.3 1 519 49 49 GLN CB C 28.394 0.3 1 520 49 49 GLN CG C 34.221 0.3 1 521 49 49 GLN N N 115.768 0.3 1 522 49 49 GLN NE2 N 114.390 0.3 1 523 50 50 GLU H H 7.627 0.020 1 524 50 50 GLU HA H 3.977 0.020 1 525 50 50 GLU HB2 H 1.894 0.020 1 526 50 50 GLU C C 173.583 0.3 1 527 50 50 GLU CA C 57.664 0.3 1 528 50 50 GLU CB C 28.338 0.3 1 529 50 50 GLU CG C 34.717 0.3 1 530 50 50 GLU N N 120.281 0.3 1 531 51 51 PHE H H 7.406 0.020 1 532 51 51 PHE HA H 4.609 0.020 1 533 51 51 PHE HB2 H 3.246 0.020 2 534 51 51 PHE HB3 H 2.454 0.020 2 535 51 51 PHE HD1 H 7.495 0.020 1 536 51 51 PHE HE1 H 6.995 0.020 1 537 51 51 PHE C C 170.645 0.3 1 538 51 51 PHE CA C 57.464 0.3 1 539 51 51 PHE CB C 39.557 0.3 1 540 51 51 PHE CD1 C 132.988 0.3 1 541 51 51 PHE CE1 C 130.106 0.3 1 542 51 51 PHE N N 112.795 0.3 1 543 52 52 ILE H H 7.590 0.020 1 544 52 52 ILE HA H 3.459 0.020 1 545 52 52 ILE HB H 2.315 0.020 1 546 52 52 ILE HG12 H 1.282 0.020 2 547 52 52 ILE HG13 H 0.949 0.020 2 548 52 52 ILE HG2 H 0.860 0.020 1 549 52 52 ILE HD1 H 0.743 0.020 1 550 52 52 ILE C C 171.740 0.3 1 551 52 52 ILE CA C 61.567 0.3 1 552 52 52 ILE CB C 33.984 0.3 1 553 52 52 ILE CG1 C 27.343 0.3 1 554 52 52 ILE CG2 C 19.274 0.3 1 555 52 52 ILE CD1 C 12.362 0.3 1 556 52 52 ILE N N 118.869 0.3 1 557 53 53 LEU H H 7.982 0.020 1 558 53 53 LEU HA H 4.564 0.020 1 559 53 53 LEU HB2 H 1.498 0.020 2 560 53 53 LEU HB3 H 1.397 0.020 2 561 53 53 LEU HD1 H 0.755 0.020 1 562 53 53 LEU C C 172.308 0.3 1 563 53 53 LEU CA C 53.057 0.3 1 564 53 53 LEU CB C 46.354 0.3 1 565 53 53 LEU CD1 C 25.970 0.3 1 566 53 53 LEU N N 119.116 0.3 1 567 54 54 ASP H H 8.139 0.020 1 568 54 54 ASP HA H 4.655 0.020 1 569 54 54 ASP HB2 H 2.552 0.020 2 570 54 54 ASP HB3 H 2.390 0.020 2 571 54 54 ASP C C 172.641 0.3 1 572 54 54 ASP CA C 52.773 0.3 1 573 54 54 ASP CB C 41.189 0.3 1 574 54 54 ASP N N 120.893 0.3 1 575 55 55 ILE H H 8.260 0.020 1 576 55 55 ILE HA H 4.288 0.020 1 577 55 55 ILE HB H 1.571 0.020 1 578 55 55 ILE HG12 H 0.871 0.020 2 579 55 55 ILE HG13 H 0.834 0.020 2 580 55 55 ILE HG2 H 0.511 0.020 1 581 55 55 ILE HD1 H 0.446 0.020 1 582 55 55 ILE CA C 59.309 0.3 1 583 55 55 ILE CB C 38.446 0.3 1 584 55 55 ILE N N 125.000 0.3 1 585 56 56 PRO HA H 4.358 0.020 1 586 56 56 PRO HB2 H 2.310 0.020 2 587 56 56 PRO HB3 H 1.624 0.020 2 588 56 56 PRO HG2 H 1.941 0.020 1 589 56 56 PRO HD2 H 3.998 0.020 2 590 56 56 PRO HD3 H 3.726 0.020 2 591 56 56 PRO C C 174.775 0.3 1 592 56 56 PRO CA C 62.644 0.3 1 593 56 56 PRO CB C 32.360 0.3 1 594 56 56 PRO CG C 27.942 0.3 1 595 56 56 PRO CD C 51.211 0.3 1 596 57 57 ASP H H 8.768 0.020 1 597 57 57 ASP HA H 4.187 0.020 1 598 57 57 ASP HB2 H 2.638 0.020 2 599 57 57 ASP HB3 H 2.519 0.020 2 600 57 57 ASP C C 175.108 0.3 1 601 57 57 ASP CA C 57.679 0.3 1 602 57 57 ASP CB C 39.738 0.3 1 603 57 57 ASP N N 123.738 0.3 1 604 58 58 HIS H H 8.517 0.020 1 605 58 58 HIS HA H 4.324 0.020 1 606 58 58 HIS HB2 H 3.188 0.020 2 607 58 58 HIS HB3 H 3.063 0.020 2 608 58 58 HIS HD2 H 6.780 0.020 1 609 58 58 HIS HE1 H 7.880 0.020 1 610 58 58 HIS C C 173.528 0.3 1 611 58 58 HIS CA C 57.679 0.3 1 612 58 58 HIS CB C 28.385 0.3 1 613 58 58 HIS CE1 C 139.649 0.3 1 614 58 58 HIS N N 114.331 0.3 1 615 59 59 ASP H H 7.087 0.020 1 616 59 59 ASP HA H 4.448 0.020 1 617 59 59 ASP HB2 H 2.409 0.020 2 618 59 59 ASP HB3 H 2.237 0.020 2 619 59 59 ASP C C 175.218 0.3 1 620 59 59 ASP CA C 55.611 0.3 1 621 59 59 ASP CB C 40.738 0.3 1 622 59 59 ASP N N 118.160 0.3 1 623 60 60 ALA H H 8.282 0.020 1 624 60 60 ALA HA H 3.494 0.020 1 625 60 60 ALA HB H 1.233 0.020 1 626 60 60 ALA C C 177.242 0.3 1 627 60 60 ALA CA C 55.023 0.3 1 628 60 60 ALA CB C 17.837 0.3 1 629 60 60 ALA N N 123.765 0.3 1 630 61 61 GLU H H 7.699 0.020 1 631 61 61 GLU HA H 3.889 0.020 1 632 61 61 GLU HB2 H 1.911 0.020 1 633 61 61 GLU HB3 H 1.911 0.020 1 634 61 61 GLU HG2 H 2.221 0.020 1 635 61 61 GLU HG3 H 2.221 0.020 1 636 61 61 GLU C C 174.165 0.3 1 637 61 61 GLU CA C 57.807 0.3 1 638 61 61 GLU CB C 29.328 0.3 1 639 61 61 GLU CG C 35.628 0.3 1 640 61 61 GLU N N 114.605 0.3 1 641 62 62 LYS H H 6.993 0.020 1 642 62 62 LYS HA H 4.171 0.020 1 643 62 62 LYS HB2 H 1.943 0.020 1 644 62 62 LYS HG2 H 1.335 0.020 1 645 62 62 LYS HG3 H 1.335 0.020 1 646 62 62 LYS HD2 H 1.733 0.020 1 647 62 62 LYS C C 173.832 0.3 1 648 62 62 LYS CA C 55.946 0.3 1 649 62 62 LYS CB C 32.323 0.3 1 650 62 62 LYS CG C 25.091 0.3 1 651 62 62 LYS CD C 29.170 0.3 1 652 62 62 LYS CE C 42.175 0.3 1 653 62 62 LYS N N 115.222 0.3 1 654 63 63 ILE H H 7.343 0.020 1 655 63 63 ILE HA H 3.776 0.020 1 656 63 63 ILE HB H 1.969 0.020 1 657 63 63 ILE HG12 H 1.457 0.020 2 658 63 63 ILE HG13 H 0.709 0.020 2 659 63 63 ILE HG2 H 0.537 0.020 1 660 63 63 ILE HD1 H 0.277 0.020 1 661 63 63 ILE C C 171.185 0.3 1 662 63 63 ILE CA C 61.579 0.3 1 663 63 63 ILE CB C 35.763 0.3 1 664 63 63 ILE CG1 C 26.889 0.3 1 665 63 63 ILE CG2 C 17.344 0.3 1 666 63 63 ILE CD1 C 12.404 0.3 1 667 63 63 ILE N N 119.977 0.3 1 668 64 64 GLN H H 8.375 0.020 1 669 64 64 GLN HA H 4.256 0.020 1 670 64 64 GLN HB2 H 2.156 0.020 2 671 64 64 GLN HB3 H 1.497 0.020 2 672 64 64 GLN HG2 H 1.920 0.020 1 673 64 64 GLN HG3 H 1.920 0.020 1 674 64 64 GLN HE21 H 6.600 0.020 1 675 64 64 GLN HE22 H 7.136 0.020 1 676 64 64 GLN C C 170.783 0.3 1 677 64 64 GLN CA C 54.290 0.3 1 678 64 64 GLN CB C 30.196 0.3 1 679 64 64 GLN CG C 33.128 0.3 1 680 64 64 GLN N N 123.288 0.3 1 681 64 64 GLN NE2 N 112.287 0.3 1 682 65 65 SER H H 7.109 0.020 1 683 65 65 SER HA H 3.492 0.020 1 684 65 65 SER HB2 H 5.933 0.020 1 685 65 65 SER HB3 H 5.933 0.020 2 686 65 65 SER C C 169.702 0.3 1 687 65 65 SER CA C 55.344 0.3 1 688 65 65 SER CB C 66.676 0.3 1 689 65 65 SER N N 112.891 0.3 1 690 66 66 ILE H H 8.407 0.020 1 691 66 66 ILE HA H 3.656 0.020 1 692 66 66 ILE HB H 2.454 0.020 1 693 66 66 ILE HG12 H 2.006 0.020 2 694 66 66 ILE HG13 H 0.978 0.020 2 695 66 66 ILE HG2 H 0.774 0.020 1 696 66 66 ILE HD1 H 0.745 0.020 1 697 66 66 ILE CA C 67.367 0.3 1 698 66 66 ILE CB C 34.640 0.3 1 699 66 66 ILE N N 118.837 0.3 1 700 67 67 PRO HA H 4.102 0.020 1 701 67 67 PRO HB2 H 2.287 0.020 2 702 67 67 PRO HB3 H 2.287 0.020 2 703 67 67 PRO C C 176.272 0.3 1 704 67 67 PRO CA C 66.315 0.3 1 705 67 67 PRO CB C 30.922 0.3 1 706 67 67 PRO CG C 28.412 0.3 1 707 67 67 PRO CD C 48.451 0.3 1 708 68 68 ASP H H 7.372 0.020 1 709 68 68 ASP HA H 4.211 0.020 1 710 68 68 ASP HB2 H 2.779 0.020 2 711 68 68 ASP HB3 H 2.613 0.020 2 712 68 68 ASP C C 176.216 0.3 1 713 68 68 ASP CA C 57.089 0.3 1 714 68 68 ASP CB C 42.085 0.3 1 715 68 68 ASP N N 114.795 0.3 1 716 69 69 ALA H H 7.904 0.020 1 717 69 69 ALA HA H 3.824 0.020 1 718 69 69 ALA HB H 1.392 0.020 1 719 69 69 ALA C C 175.108 0.3 1 720 69 69 ALA CA C 55.245 0.3 1 721 69 69 ALA CB C 17.777 0.3 1 722 69 69 ALA N N 122.060 0.3 1 723 70 70 VAL H H 8.421 0.020 1 724 70 70 VAL HA H 3.178 0.020 1 725 70 70 VAL HB H 2.008 0.020 1 726 70 70 VAL HG1 H 0.955 0.020 1 727 70 70 VAL HG2 H 0.799 0.020 1 728 70 70 VAL C C 174.456 0.3 1 729 70 70 VAL CA C 66.280 0.3 1 730 70 70 VAL CB C 31.452 0.3 1 731 70 70 VAL CG1 C 23.536 0.3 1 732 70 70 VAL CG2 C 20.975 0.3 1 733 70 70 VAL N N 116.690 0.3 1 734 71 71 GLU H H 8.017 0.020 1 735 71 71 GLU HA H 3.813 0.020 1 736 71 71 GLU HB2 H 1.943 0.020 1 737 71 71 GLU HB3 H 1.943 0.020 1 738 71 71 GLU HG2 H 2.174 0.020 1 739 71 71 GLU C C 175.482 0.3 1 740 71 71 GLU CA C 58.963 0.3 1 741 71 71 GLU CB C 29.109 0.3 1 742 71 71 GLU CG C 36.001 0.3 1 743 71 71 GLU N N 117.342 0.3 1 744 72 72 TYR H H 7.591 0.020 1 745 72 72 TYR HA H 3.864 0.020 1 746 72 72 TYR HB2 H 3.019 0.020 2 747 72 72 TYR HB3 H 2.829 0.020 2 748 72 72 TYR HD1 H 6.793 0.020 1 749 72 72 TYR HE1 H 6.557 0.020 1 750 72 72 TYR C C 175.537 0.3 1 751 72 72 TYR CA C 61.792 0.3 1 752 72 72 TYR CB C 38.260 0.3 1 753 72 72 TYR CD1 C 133.053 0.3 1 754 72 72 TYR CE1 C 117.947 0.3 1 755 72 72 TYR N N 117.209 0.3 1 756 73 73 ILE H H 8.171 0.020 1 757 73 73 ILE HA H 3.116 0.020 1 758 73 73 ILE HB H 1.341 0.020 1 759 73 73 ILE HG12 H 0.776 0.020 1 760 73 73 ILE HG2 H 0.034 0.020 1 761 73 73 ILE HD1 H -0.117 0.020 1 762 73 73 ILE C C 175.953 0.3 1 763 73 73 ILE CA C 63.706 0.3 1 764 73 73 ILE CB C 36.898 0.3 1 765 73 73 ILE CG1 C 28.814 0.3 1 766 73 73 ILE CG2 C 17.450 0.3 1 767 73 73 ILE CD1 C 12.423 0.3 1 768 73 73 ILE N N 118.569 0.3 1 769 74 74 ALA H H 8.598 0.020 1 770 74 74 ALA HA H 3.852 0.020 1 771 74 74 ALA HB H 1.316 0.020 1 772 74 74 ALA C C 175.717 0.3 1 773 74 74 ALA CA C 54.458 0.3 1 774 74 74 ALA CB C 18.263 0.3 1 775 74 74 ALA N N 119.539 0.3 1 776 75 75 GLN H H 7.025 0.020 1 777 75 75 GLN HA H 4.268 0.020 1 778 75 75 GLN HB2 H 1.952 0.020 1 779 75 75 GLN HG2 H 2.365 0.020 1 780 75 75 GLN HE21 H 7.348 0.020 1 781 75 75 GLN HE22 H 6.692 0.020 1 782 75 75 GLN C C 172.058 0.3 1 783 75 75 GLN CA C 54.787 0.3 1 784 75 75 GLN CB C 28.695 0.3 1 785 75 75 GLN CG C 33.761 0.3 1 786 75 75 GLN N N 111.625 0.3 1 787 75 75 GLN NE2 N 112.021 0.3 1 788 76 76 ASN H H 7.401 0.020 1 789 76 76 ASN HA H 4.848 0.020 1 790 76 76 ASN HB2 H 2.746 0.020 2 791 76 76 ASN HB3 H 2.235 0.020 2 792 76 76 ASN HD21 H 6.553 0.020 1 793 76 76 ASN HD22 H 7.065 0.020 1 794 76 76 ASN CA C 50.863 0.3 1 795 76 76 ASN CB C 39.363 0.3 1 796 76 76 ASN N N 120.549 0.3 1 797 76 76 ASN ND2 N 113.474 0.3 1 798 77 77 PRO HA H 4.369 0.020 1 799 77 77 PRO HB2 H 2.226 0.020 2 800 77 77 PRO HB3 H 1.895 0.020 2 801 77 77 PRO C C 174.498 0.3 1 802 77 77 PRO CA C 63.712 0.3 1 803 77 77 PRO CB C 32.128 0.3 1 804 77 77 PRO CG C 27.188 0.3 1 805 77 77 PRO CD C 51.134 0.3 1 806 78 78 MET H H 8.232 0.020 1 807 78 78 MET HA H 4.415 0.020 1 808 78 78 MET HG2 H 2.116 0.020 2 809 78 78 MET HG3 H 1.964 0.020 2 810 78 78 MET C C 173.472 0.3 1 811 78 78 MET CA C 54.901 0.3 1 812 78 78 MET CB C 32.218 0.3 1 813 78 78 MET N N 116.658 0.3 1 814 79 79 ALA H H 7.558 0.020 1 815 79 79 ALA HA H 4.192 0.020 1 816 79 79 ALA HB H 1.394 0.020 1 817 79 79 ALA C C 173.763 0.3 1 818 79 79 ALA CA C 52.714 0.3 1 819 79 79 ALA CB C 19.656 0.3 1 820 79 79 ALA N N 123.016 0.3 1 821 80 80 LYS H H 8.407 0.020 1 822 80 80 LYS HA H 4.218 0.020 1 823 80 80 LYS HB2 H 1.575 0.020 1 824 80 80 LYS HG2 H 1.390 0.020 1 825 80 80 LYS HD2 H 1.729 0.020 1 826 80 80 LYS HE2 H 2.921 0.020 1 827 80 80 LYS CA C 57.151 0.3 1 828 80 80 LYS CB C 33.841 0.3 1 829 80 80 LYS N N 127.937 0.3 1 stop_ save_