data_19155 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of CbpAN from Streptococcus pneumoniae ; _BMRB_accession_number 19155 _BMRB_flat_file_name bmr19155.str _Entry_type original _Submission_date 2013-04-10 _Accession_date 2013-04-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The PDB file is the one after energy minimization with Amber.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Aizhuo . . 2 Yan Honggao . . 3 Achila David . . 4 Martinez-Hackert Erik . . 5 Li Yue . . 6 Banerjee Rahul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 510 "13C chemical shifts" 356 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-14 original author . stop_ _Original_release_date 2014-04-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Host Specification of Factor H Binding by Streptococcus pneumoniae' _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Aizhuo . . 2 Achila David . . 3 Banerjee Rahul . . 4 Martinez-Hackert Erik . . 5 Li Yue . . 6 Yan Honggao . . stop_ _Journal_abbreviation Nature _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CbpAN from Streptococcus pneumoniae' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CbpAN $CbpAN_protein 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_CbpAN_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9522.928 _Mol_thiol_state 'Not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; GHMLDSERDKARKEVEEYVK KIVGESYAKSTKKRHTITVA LVNELNNIKNEYLNKIVEST SESQLQILMMESRSKVDEAV SKFEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 HIS 3 -1 MET 4 1 LEU 5 2 ASP 6 3 SER 7 4 GLU 8 5 ARG 9 6 ASP 10 7 LYS 11 8 ALA 12 9 ARG 13 10 LYS 14 11 GLU 15 12 VAL 16 13 GLU 17 14 GLU 18 15 TYR 19 16 VAL 20 17 LYS 21 18 LYS 22 19 ILE 23 20 VAL 24 21 GLY 25 22 GLU 26 23 SER 27 24 TYR 28 25 ALA 29 26 LYS 30 27 SER 31 28 THR 32 29 LYS 33 30 LYS 34 31 ARG 35 32 HIS 36 33 THR 37 34 ILE 38 35 THR 39 36 VAL 40 37 ALA 41 38 LEU 42 39 VAL 43 40 ASN 44 41 GLU 45 42 LEU 46 43 ASN 47 44 ASN 48 45 ILE 49 46 LYS 50 47 ASN 51 48 GLU 52 49 TYR 53 50 LEU 54 51 ASN 55 52 LYS 56 53 ILE 57 54 VAL 58 55 GLU 59 56 SER 60 57 THR 61 58 SER 62 59 GLU 63 60 SER 64 61 GLN 65 62 LEU 66 63 GLN 67 64 ILE 68 65 LEU 69 66 MET 70 67 MET 71 68 GLU 72 69 SER 73 70 ARG 74 71 SER 75 72 LYS 76 73 VAL 77 74 ASP 78 75 GLU 79 76 ALA 80 77 VAL 81 78 SER 82 79 LYS 83 80 PHE 84 81 GLU 85 82 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 2M6U "Nmr Structure Of Cbpan From Streptococcus Pneumoniae" 100.00 85 100.00 100.00 1.66e-51 PDB 4K12 "Structural Basis For Host Specificity Of Factor H Binding By Streptococcus Pneumoniae" 100.00 84 97.65 98.82 3.55e-48 EMBL CEV61387 "choline binding protein A [Streptococcus pneumoniae]" 96.47 667 100.00 100.00 2.03e-45 EMBL CEW81978 "choline binding protein A [Streptococcus pneumoniae]" 95.29 408 98.77 98.77 2.62e-45 EMBL CEW91983 "choline binding protein A [Streptococcus pneumoniae]" 95.29 408 98.77 98.77 2.62e-45 EMBL CEW94993 "choline binding protein A [Streptococcus pneumoniae]" 95.29 408 98.77 98.77 2.62e-45 EMBL CEY00327 "choline binding protein A [Streptococcus pneumoniae]" 95.29 408 98.77 98.77 2.62e-45 GB AAF13459 "unknown [Streptococcus pneumoniae]" 96.47 516 100.00 100.00 6.68e-47 GB AAF73792 "surface protein PspC [Streptococcus pneumoniae]" 96.47 695 100.00 100.00 3.16e-45 GB AAF73796 "surface protein PspC [Streptococcus pneumoniae]" 96.47 696 100.00 100.00 2.40e-45 GB AAF73807 "surface protein PspC [Streptococcus pneumoniae]" 96.47 693 100.00 100.00 2.34e-45 GB AAF73821 "surface protein PspC [Streptococcus pneumoniae]" 95.29 584 98.77 98.77 2.75e-46 REF WP_000458186 "hypothetical protein, partial [Streptococcus pneumoniae]" 96.47 529 100.00 100.00 1.78e-46 REF WP_000458187 "choline-binding protein A [Streptococcus pneumoniae]" 96.47 733 100.00 100.00 2.65e-45 REF WP_000458188 "choline-binding protein A [Streptococcus pneumoniae]" 96.47 693 100.00 100.00 2.39e-45 REF WP_000458189 "choline-binding protein A [Streptococcus pneumoniae]" 96.47 773 100.00 100.00 3.61e-45 REF WP_000458190 "choline-binding protein A [Streptococcus pneumoniae]" 96.47 684 100.00 100.00 2.59e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CbpAN_protein firmicutes 1313 Bacteria . Streptococcus pneumoniae 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 $CbpAN_protein 'recombinant technology' . Escherichia coli . pET17bHR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM 15N/13C-labeled protein in 50 mM phosphate buffer, pH 7.0, and 50 mM NaCl' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 50 uM 'natural abundance' 'sodium azide' 100 uM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H20 95 % 'natural abundance' D20 5 % 'natural abundance' $CbpAN_protein 1 mM 15N/13C-labeled stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM 15N/13C-labeled CbpAN protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 50 uM 'natural abundance' 'sodium azide' 100 uM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D20 100 % 'natural abundance' $CbpAN_protein 1 mM 15N/13C-labeled stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 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 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CbpAN _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 4 LEU HA H 4.400 0.000 . 2 1 4 LEU C C 178.172 0.000 . 3 2 5 ASP H H 8.260 0.000 . 4 2 5 ASP HA H 4.440 0.000 . 5 2 5 ASP HB2 H 2.751 0.000 . 6 2 5 ASP HB3 H 2.801 0.000 . 7 2 5 ASP C C 178.594 0.000 . 8 2 5 ASP CA C 57.997 0.000 . 9 2 5 ASP CB C 40.098 0.000 . 10 2 5 ASP N N 119.961 0.000 . 11 3 6 SER H H 8.112 0.000 . 12 3 6 SER HA H 4.358 0.000 . 13 3 6 SER HB2 H 4.041 0.000 . 14 3 6 SER HB3 H 4.041 0.000 . 15 3 6 SER C C 177.657 0.000 . 16 3 6 SER CA C 60.656 0.000 . 17 3 6 SER CB C 62.319 0.000 . 18 3 6 SER N N 115.401 0.000 . 19 4 7 GLU H H 8.472 0.000 . 20 4 7 GLU HA H 4.045 0.000 . 21 4 7 GLU HB2 H 1.975 0.000 . 22 4 7 GLU HB3 H 2.069 0.000 . 23 4 7 GLU HG2 H 2.189 0.000 . 24 4 7 GLU HG3 H 2.189 0.000 . 25 4 7 GLU C C 180.035 0.000 . 26 4 7 GLU CA C 59.072 0.000 . 27 4 7 GLU CB C 28.538 0.000 . 28 4 7 GLU CG C 36.105 0.000 . 29 4 7 GLU N N 122.287 0.000 . 30 5 8 ARG H H 8.771 0.000 . 31 5 8 ARG HA H 3.894 0.000 . 32 5 8 ARG HB2 H 1.778 0.000 . 33 5 8 ARG HB3 H 2.088 0.000 . 34 5 8 ARG HG2 H 1.578 0.000 . 35 5 8 ARG HG3 H 1.943 0.000 . 36 5 8 ARG HD2 H 3.239 0.000 . 37 5 8 ARG HD3 H 3.415 0.000 . 38 5 8 ARG HE H 6.841 0.000 . 39 5 8 ARG C C 178.298 0.000 . 40 5 8 ARG CA C 60.564 0.000 . 41 5 8 ARG CB C 30.681 0.000 . 42 5 8 ARG CG C 29.619 0.000 . 43 5 8 ARG CD C 43.615 0.000 . 44 5 8 ARG N N 121.026 0.000 . 45 5 8 ARG NE N 83.850 0.000 . 46 6 9 ASP H H 7.889 0.000 . 47 6 9 ASP HA H 4.455 0.000 . 48 6 9 ASP HB2 H 2.730 0.000 . 49 6 9 ASP HB3 H 2.884 0.000 . 50 6 9 ASP C C 178.676 0.000 . 51 6 9 ASP CA C 57.956 0.000 . 52 6 9 ASP CB C 40.774 0.000 . 53 6 9 ASP N N 119.775 0.000 . 54 7 10 LYS H H 7.950 0.000 . 55 7 10 LYS HA H 4.014 0.000 . 56 7 10 LYS HB2 H 1.955 0.000 . 57 7 10 LYS HB3 H 1.955 0.000 . 58 7 10 LYS HG2 H 1.464 0.000 . 59 7 10 LYS HG3 H 1.670 0.000 . 60 7 10 LYS HD2 H 1.712 0.000 . 61 7 10 LYS HD3 H 1.712 0.000 . 62 7 10 LYS HE2 H 2.945 0.000 . 63 7 10 LYS HE3 H 2.945 0.000 . 64 7 10 LYS C C 178.977 0.000 . 65 7 10 LYS CA C 59.793 0.000 . 66 7 10 LYS CB C 32.850 0.000 . 67 7 10 LYS CG C 25.287 0.000 . 68 7 10 LYS CD C 29.274 0.000 . 69 7 10 LYS CE C 41.775 0.000 . 70 7 10 LYS N N 119.937 0.000 . 71 8 11 ALA H H 7.976 0.000 . 72 8 11 ALA HA H 4.478 0.000 . 73 8 11 ALA HB H 1.615 0.000 . 74 8 11 ALA C C 178.764 0.000 . 75 8 11 ALA CA C 55.168 0.000 . 76 8 11 ALA CB C 19.502 0.000 . 77 8 11 ALA N N 122.436 0.000 . 78 9 12 ARG H H 8.489 0.000 . 79 9 12 ARG HA H 3.801 0.000 . 80 9 12 ARG HB2 H 2.077 0.000 . 81 9 12 ARG HB3 H 2.077 0.000 . 82 9 12 ARG HG2 H 1.929 0.000 . 83 9 12 ARG HG3 H 1.591 0.000 . 84 9 12 ARG HD2 H 3.241 0.000 . 85 9 12 ARG HD3 H 3.307 0.000 . 86 9 12 ARG HE H 7.488 0.000 . 87 9 12 ARG C C 177.874 0.000 . 88 9 12 ARG CA C 59.794 0.000 . 89 9 12 ARG CB C 29.989 0.000 . 90 9 12 ARG CG C 27.774 0.000 . 91 9 12 ARG CD C 43.621 0.000 . 92 9 12 ARG N N 118.059 0.000 . 93 9 12 ARG NE N 83.843 0.000 . 94 10 13 LYS H H 7.833 0.000 . 95 10 13 LYS HA H 4.138 0.000 . 96 10 13 LYS HB2 H 1.949 0.000 . 97 10 13 LYS HB3 H 1.949 0.000 . 98 10 13 LYS HG2 H 1.467 0.000 . 99 10 13 LYS HG3 H 1.467 0.000 . 100 10 13 LYS HD2 H 1.627 0.000 . 101 10 13 LYS HD3 H 1.627 0.000 . 102 10 13 LYS HE2 H 2.959 0.000 . 103 10 13 LYS HE3 H 2.959 0.000 . 104 10 13 LYS C C 178.619 0.000 . 105 10 13 LYS CA C 59.421 0.000 . 106 10 13 LYS CB C 32.467 0.000 . 107 10 13 LYS CG C 24.957 0.000 . 108 10 13 LYS CD C 25.313 0.000 . 109 10 13 LYS CE C 41.475 0.000 . 110 10 13 LYS N N 118.064 0.000 . 111 11 14 GLU H H 7.991 0.000 . 112 11 14 GLU HA H 4.107 0.000 . 113 11 14 GLU HB2 H 2.264 0.000 . 114 11 14 GLU HB3 H 2.169 0.000 . 115 11 14 GLU HG2 H 2.420 0.000 . 116 11 14 GLU HG3 H 2.320 0.000 . 117 11 14 GLU C C 180.137 0.000 . 118 11 14 GLU CA C 59.803 0.000 . 119 11 14 GLU CB C 29.248 0.000 . 120 11 14 GLU CG C 36.085 0.000 . 121 11 14 GLU N N 118.845 0.000 . 122 12 15 VAL H H 8.173 0.000 . 123 12 15 VAL HA H 3.851 0.000 . 124 12 15 VAL HB H 2.222 0.000 . 125 12 15 VAL HG1 H 1.133 0.000 . 126 12 15 VAL HG2 H 0.998 0.000 . 127 12 15 VAL C C 178.182 0.000 . 128 12 15 VAL CA C 66.625 0.000 . 129 12 15 VAL CB C 31.784 0.000 . 130 12 15 VAL CG1 C 23.139 0.000 . 131 12 15 VAL CG2 C 21.051 0.000 . 132 12 15 VAL N N 120.562 0.000 . 133 13 16 GLU H H 8.624 0.000 . 134 13 16 GLU HA H 3.841 0.000 . 135 13 16 GLU HB2 H 2.110 0.000 . 136 13 16 GLU HB3 H 2.332 0.000 . 137 13 16 GLU HG2 H 2.202 0.000 . 138 13 16 GLU HG3 H 2.593 0.000 . 139 13 16 GLU C C 179.959 0.000 . 140 13 16 GLU CA C 60.498 0.000 . 141 13 16 GLU CB C 30.014 0.000 . 142 13 16 GLU CG C 37.569 0.000 . 143 13 16 GLU N N 117.912 0.000 . 144 14 17 GLU H H 8.904 0.000 . 145 14 17 GLU HA H 4.025 0.000 . 146 14 17 GLU HB2 H 2.117 0.000 . 147 14 17 GLU HB3 H 2.231 0.000 . 148 14 17 GLU HG2 H 2.313 0.000 . 149 14 17 GLU HG3 H 2.467 0.000 . 150 14 17 GLU C C 179.020 0.000 . 151 14 17 GLU CA C 59.442 0.000 . 152 14 17 GLU CB C 29.257 0.000 . 153 14 17 GLU CG C 36.444 0.000 . 154 14 17 GLU N N 117.909 0.000 . 155 15 18 TYR H H 8.170 0.000 . 156 15 18 TYR HA H 4.359 0.000 . 157 15 18 TYR HB2 H 3.034 0.000 . 158 15 18 TYR HB3 H 3.313 0.000 . 159 15 18 TYR HD1 H 7.064 0.000 . 160 15 18 TYR HD2 H 7.064 0.000 . 161 15 18 TYR HE1 H 6.822 0.000 . 162 15 18 TYR HE2 H 6.822 0.000 . 163 15 18 TYR C C 177.581 0.000 . 164 15 18 TYR CA C 62.430 0.000 . 165 15 18 TYR CB C 38.541 0.000 . 166 15 18 TYR CD2 C 137.092 0.000 . 167 15 18 TYR N N 122.592 0.000 . 168 16 19 VAL H H 7.953 0.000 . 169 16 19 VAL HA H 3.386 0.000 . 170 16 19 VAL HB H 2.123 0.000 . 171 16 19 VAL HG1 H 1.132 0.000 . 172 16 19 VAL HG2 H 0.943 0.000 . 173 16 19 VAL C C 177.221 0.000 . 174 16 19 VAL CA C 68.053 0.000 . 175 16 19 VAL CB C 31.427 0.000 . 176 16 19 VAL CG1 C 23.815 0.000 . 177 16 19 VAL CG2 C 22.074 0.000 . 178 16 19 VAL N N 116.497 0.000 . 179 17 20 LYS H H 8.274 0.000 . 180 17 20 LYS HA H 3.922 0.000 . 181 17 20 LYS HB2 H 1.953 0.000 . 182 17 20 LYS HB3 H 1.953 0.000 . 183 17 20 LYS HG2 H 1.434 0.000 . 184 17 20 LYS HG3 H 1.624 0.000 . 185 17 20 LYS HD2 H 1.729 0.000 . 186 17 20 LYS HD3 H 1.729 0.000 . 187 17 20 LYS HE2 H 2.955 0.000 . 188 17 20 LYS HE3 H 2.955 0.000 . 189 17 20 LYS C C 179.742 0.000 . 190 17 20 LYS CA C 60.145 0.000 . 191 17 20 LYS CB C 32.827 0.000 . 192 17 20 LYS CG C 25.300 0.000 . 193 17 20 LYS CD C 29.257 0.000 . 194 17 20 LYS N N 118.530 0.000 . 195 18 21 LYS H H 7.946 0.000 . 196 18 21 LYS HA H 4.018 0.000 . 197 18 21 LYS HB2 H 1.971 0.000 . 198 18 21 LYS HB3 H 1.971 0.000 . 199 18 21 LYS HG2 H 1.484 0.000 . 200 18 21 LYS HG3 H 1.623 0.000 . 201 18 21 LYS HD2 H 1.763 0.000 . 202 18 21 LYS HD3 H 1.763 0.000 . 203 18 21 LYS HE2 H 2.971 0.000 . 204 18 21 LYS HE3 H 2.971 0.000 . 205 18 21 LYS C C 178.962 0.000 . 206 18 21 LYS CA C 59.085 0.000 . 207 18 21 LYS CB C 32.132 0.000 . 208 18 21 LYS CG C 25.300 0.000 . 209 18 21 LYS CD C 29.257 0.000 . 210 18 21 LYS CE C 41.532 0.000 . 211 18 21 LYS N N 121.031 0.000 . 212 19 22 ILE H H 7.796 0.000 . 213 19 22 ILE HA H 3.727 0.000 . 214 19 22 ILE HB H 1.806 0.000 . 215 19 22 ILE HG12 H 0.935 0.000 . 216 19 22 ILE HG13 H 1.134 0.000 . 217 19 22 ILE HG2 H 0.749 0.000 . 218 19 22 ILE HD1 H 0.489 0.000 . 219 19 22 ILE C C 172.120 0.000 . 220 19 22 ILE CA C 62.128 0.000 . 221 19 22 ILE CB C 35.988 0.000 . 222 19 22 ILE CG1 C 27.433 0.000 . 223 19 22 ILE CG2 C 19.111 0.000 . 224 19 22 ILE CD1 C 9.516 0.000 . 225 19 22 ILE N N 120.718 0.000 . 226 20 23 VAL H H 9.190 0.000 . 227 20 23 VAL HA H 3.312 0.000 . 228 20 23 VAL HB H 2.211 0.000 . 229 20 23 VAL HG1 H 1.035 0.000 . 230 20 23 VAL HG2 H 0.987 0.000 . 231 20 23 VAL C C 177.873 0.000 . 232 20 23 VAL CA C 67.738 0.000 . 233 20 23 VAL CB C 31.772 0.000 . 234 20 23 VAL CG1 C 24.585 0.000 . 235 20 23 VAL CG2 C 22.069 0.000 . 236 20 23 VAL N N 124.792 0.000 . 237 21 24 GLY H H 8.117 0.000 . 238 21 24 GLY HA2 H 4.016 0.000 . 239 21 24 GLY HA3 H 4.016 0.000 . 240 21 24 GLY C C 177.470 0.000 . 241 21 24 GLY CA C 47.226 0.000 . 242 21 24 GLY N N 106.034 0.000 . 243 22 25 GLU H H 8.197 0.000 . 244 22 25 GLU HA H 4.104 0.000 . 245 22 25 GLU HB2 H 2.131 0.000 . 246 22 25 GLU HB3 H 1.994 0.000 . 247 22 25 GLU HG2 H 2.244 0.000 . 248 22 25 GLU HG3 H 2.516 0.000 . 249 22 25 GLU C C 178.827 0.000 . 250 22 25 GLU CA C 59.016 0.000 . 251 22 25 GLU CB C 29.619 0.000 . 252 22 25 GLU CG C 36.462 0.000 . 253 22 25 GLU N N 122.282 0.000 . 254 23 26 SER H H 8.285 0.000 . 255 23 26 SER HA H 4.201 0.000 . 256 23 26 SER HB2 H 3.534 0.000 . 257 23 26 SER HB3 H 3.910 0.000 . 258 23 26 SER C C 177.084 0.000 . 259 23 26 SER CA C 61.998 0.000 . 260 23 26 SER CB C 62.105 0.000 . 261 23 26 SER N N 116.812 0.000 . 262 24 27 TYR H H 8.254 0.000 . 263 24 27 TYR HA H 4.396 0.000 . 264 24 27 TYR HB2 H 2.972 0.000 . 265 24 27 TYR HB3 H 3.152 0.000 . 266 24 27 TYR HD1 H 7.160 0.000 . 267 24 27 TYR HD2 H 7.160 0.000 . 268 24 27 TYR HE1 H 6.707 0.000 . 269 24 27 TYR HE2 H 6.707 0.000 . 270 24 27 TYR C C 178.846 0.000 . 271 24 27 TYR CA C 61.189 0.000 . 272 24 27 TYR CB C 37.866 0.000 . 273 24 27 TYR N N 120.879 0.000 . 274 25 28 ALA H H 8.018 0.000 . 275 25 28 ALA HA H 4.251 0.000 . 276 25 28 ALA HB H 1.558 0.000 . 277 25 28 ALA C C 178.999 0.000 . 278 25 28 ALA CA C 54.608 0.000 . 279 25 28 ALA CB C 18.108 0.000 . 280 25 28 ALA N N 122.124 0.000 . 281 26 29 LYS H H 7.533 0.000 . 282 26 29 LYS HA H 4.459 0.000 . 283 26 29 LYS HB2 H 1.896 0.000 . 284 26 29 LYS HB3 H 1.965 0.000 . 285 26 29 LYS HG2 H 1.597 0.000 . 286 26 29 LYS HG3 H 1.597 0.000 . 287 26 29 LYS HD2 H 1.022 0.000 . 288 26 29 LYS HD3 H 1.022 0.000 . 289 26 29 LYS HE2 H 2.977 0.000 . 290 26 29 LYS HE3 H 2.977 0.000 . 291 26 29 LYS C C 176.598 0.000 . 292 26 29 LYS CA C 56.209 0.000 . 293 26 29 LYS CB C 33.191 0.000 . 294 26 29 LYS CG C 24.988 0.000 . 295 26 29 LYS CD C 25.293 0.000 . 296 26 29 LYS N N 115.251 0.000 . 297 27 30 SER H H 7.570 0.000 . 298 27 30 SER HA H 4.332 0.000 . 299 27 30 SER HB2 H 4.092 0.000 . 300 27 30 SER HB3 H 4.092 0.000 . 301 27 30 SER C C 174.768 0.000 . 302 27 30 SER CA C 58.808 0.000 . 303 27 30 SER CB C 63.397 0.000 . 304 27 30 SER N N 115.400 0.000 . 305 28 31 THR H H 7.725 0.000 . 306 28 31 THR HA H 4.649 0.000 . 307 28 31 THR HB H 4.567 0.000 . 308 28 31 THR HG2 H 1.300 0.000 . 309 28 31 THR CA C 60.242 0.000 . 310 28 31 THR CB C 71.544 0.000 . 311 28 31 THR CG2 C 22.069 0.000 . 312 28 31 THR N N 114.468 0.000 . 313 29 32 LYS HA H 4.300 0.000 . 314 29 32 LYS HB2 H 1.887 0.000 . 315 29 32 LYS HB3 H 1.887 0.000 . 316 29 32 LYS HG2 H 1.505 0.000 . 317 29 32 LYS HG3 H 1.572 0.000 . 318 29 32 LYS HD2 H 1.751 0.000 . 319 29 32 LYS HD3 H 1.751 0.000 . 320 29 32 LYS HE2 H 3.044 0.000 . 321 29 32 LYS HE3 H 3.044 0.000 . 322 29 32 LYS CA C 57.974 0.000 . 323 29 32 LYS CB C 32.820 0.000 . 324 29 32 LYS CG C 25.303 0.000 . 325 29 32 LYS CD C 28.897 0.000 . 326 29 32 LYS CE C 41.475 0.000 . 327 30 33 LYS HA H 4.154 0.000 . 328 30 33 LYS HB2 H 2.045 0.000 . 329 30 33 LYS HB3 H 2.231 0.000 . 330 30 33 LYS HG2 H 1.616 0.000 . 331 30 33 LYS HG3 H 1.775 0.000 . 332 30 33 LYS HD2 H 1.756 0.000 . 333 30 33 LYS HD3 H 1.824 0.000 . 334 30 33 LYS HE2 H 3.005 0.000 . 335 30 33 LYS HE3 H 3.077 0.000 . 336 30 33 LYS CA C 58.725 0.000 . 337 30 33 LYS CG C 25.319 0.000 . 338 30 33 LYS CD C 28.538 0.000 . 339 30 33 LYS CE C 42.194 0.000 . 340 31 34 ARG HA H 4.533 0.000 . 341 31 34 ARG HB2 H 1.770 0.000 . 342 31 34 ARG HB3 H 2.198 0.000 . 343 31 34 ARG HG2 H 1.683 0.000 . 344 31 34 ARG HG3 H 1.683 0.000 . 345 31 34 ARG HD2 H 3.227 0.000 . 346 31 34 ARG HD3 H 3.359 0.000 . 347 31 34 ARG CA C 56.137 0.000 . 348 31 34 ARG CB C 31.003 0.000 . 349 31 34 ARG CG C 28.130 0.000 . 350 31 34 ARG CD C 43.291 0.000 . 351 32 35 HIS HA H 4.570 0.000 . 352 32 35 HIS HB2 H 3.199 0.000 . 353 32 35 HIS HB3 H 3.283 0.000 . 354 32 35 HIS HD2 H 7.123 0.000 . 355 32 35 HIS HE1 H 7.881 0.000 . 356 32 35 HIS C C 176.136 0.000 . 357 32 35 HIS CA C 58.689 0.000 . 358 32 35 HIS CB C 30.731 0.000 . 359 32 35 HIS CD2 C 110.516 0.000 . 360 33 36 THR H H 8.355 0.000 . 361 33 36 THR HA H 3.976 0.000 . 362 33 36 THR HB H 4.290 0.000 . 363 33 36 THR HG2 H 1.345 0.000 . 364 33 36 THR C C 176.807 0.000 . 365 33 36 THR CA C 65.194 0.000 . 366 33 36 THR CB C 68.428 0.000 . 367 33 36 THR CG2 C 22.156 0.000 . 368 33 36 THR N N 111.162 0.000 . 369 34 37 ILE H H 7.824 0.000 . 370 34 37 ILE HA H 4.047 0.000 . 371 34 37 ILE HB H 2.092 0.000 . 372 34 37 ILE HG12 H 1.339 0.000 . 373 34 37 ILE HG13 H 1.692 0.000 . 374 34 37 ILE HG2 H 1.056 0.000 . 375 34 37 ILE HD1 H 0.958 0.000 . 376 34 37 ILE C C 176.944 0.000 . 377 34 37 ILE CA C 63.746 0.000 . 378 34 37 ILE CB C 37.905 0.000 . 379 34 37 ILE CG1 C 28.238 0.000 . 380 34 37 ILE CG2 C 17.769 0.000 . 381 34 37 ILE CD1 C 13.170 0.000 . 382 34 37 ILE N N 123.220 0.000 . 383 35 38 THR H H 8.053 0.000 . 384 35 38 THR HA H 4.103 0.000 . 385 35 38 THR HB H 4.320 0.000 . 386 35 38 THR HG2 H 0.938 0.000 . 387 35 38 THR C C 175.385 0.000 . 388 35 38 THR CA C 63.339 0.000 . 389 35 38 THR CB C 68.428 0.000 . 390 35 38 THR CG2 C 22.092 0.000 . 391 35 38 THR N N 118.694 0.000 . 392 36 39 VAL H H 8.148 0.000 . 393 36 39 VAL HA H 3.494 0.000 . 394 36 39 VAL HB H 1.977 0.000 . 395 36 39 VAL HG1 H 0.922 0.000 . 396 36 39 VAL HG2 H 0.880 0.000 . 397 36 39 VAL C C 177.667 0.000 . 398 36 39 VAL CA C 66.312 0.000 . 399 36 39 VAL CB C 31.787 0.000 . 400 36 39 VAL CG1 C 21.038 0.000 . 401 36 39 VAL CG2 C 22.355 0.000 . 402 36 39 VAL N N 120.252 0.000 . 403 37 40 ALA H H 7.526 0.000 . 404 37 40 ALA HA H 4.168 0.000 . 405 37 40 ALA HB H 1.586 0.000 . 406 37 40 ALA C C 180.404 0.000 . 407 37 40 ALA CA C 55.062 0.000 . 408 37 40 ALA CB C 18.114 0.000 . 409 37 40 ALA N N 121.815 0.000 . 410 38 41 LEU H H 7.987 0.000 . 411 38 41 LEU HA H 3.574 0.000 . 412 38 41 LEU HB2 H 0.901 0.000 . 413 38 41 LEU HB3 H 1.792 0.000 . 414 38 41 LEU HG H 1.218 0.000 . 415 38 41 LEU HD1 H 0.756 0.000 . 416 38 41 LEU HD2 H 0.745 0.000 . 417 38 41 LEU C C 177.815 0.000 . 418 38 41 LEU CA C 57.671 0.000 . 419 38 41 LEU CB C 40.383 0.000 . 420 38 41 LEU CG C 27.397 0.000 . 421 38 41 LEU CD1 C 22.773 0.000 . 422 38 41 LEU CD2 C 25.673 0.000 . 423 38 41 LEU N N 122.124 0.000 . 424 39 42 VAL H H 8.410 0.000 . 425 39 42 VAL HA H 3.295 0.000 . 426 39 42 VAL HB H 2.110 0.000 . 427 39 42 VAL HG1 H 0.957 0.000 . 428 39 42 VAL HG2 H 0.764 0.000 . 429 39 42 VAL C C 178.084 0.000 . 430 39 42 VAL CA C 67.710 0.000 . 431 39 42 VAL CB C 31.393 0.000 . 432 39 42 VAL CG1 C 21.376 0.000 . 433 39 42 VAL CG2 C 23.105 0.000 . 434 39 42 VAL N N 119.627 0.000 . 435 40 43 ASN H H 8.211 0.000 . 436 40 43 ASN HA H 4.528 0.000 . 437 40 43 ASN HB2 H 2.884 0.000 . 438 40 43 ASN HB3 H 2.884 0.000 . 439 40 43 ASN HD21 H 7.739 0.000 . 440 40 43 ASN HD22 H 6.978 0.000 . 441 40 43 ASN C C 177.814 0.000 . 442 40 43 ASN CA C 56.214 0.000 . 443 40 43 ASN CB C 37.990 0.000 . 444 40 43 ASN CG C 176.112 0.000 . 445 40 43 ASN N N 117.904 0.000 . 446 40 43 ASN ND2 N 113.217 0.000 . 447 41 44 GLU H H 7.895 0.000 . 448 41 44 GLU HA H 4.330 0.000 . 449 41 44 GLU HB2 H 2.223 0.000 . 450 41 44 GLU HB3 H 2.223 0.000 . 451 41 44 GLU HG2 H 2.420 0.000 . 452 41 44 GLU HG3 H 2.420 0.000 . 453 41 44 GLU C C 179.186 0.000 . 454 41 44 GLU CA C 59.444 0.000 . 455 41 44 GLU CB C 28.935 0.000 . 456 41 44 GLU CG C 35.348 0.000 . 457 41 44 GLU N N 122.117 0.000 . 458 42 45 LEU H H 8.915 0.000 . 459 42 45 LEU HA H 4.036 0.000 . 460 42 45 LEU HB2 H 2.012 0.000 . 461 42 45 LEU HB3 H 1.251 0.000 . 462 42 45 LEU HG H 2.031 0.000 . 463 42 45 LEU HD1 H 0.975 0.000 . 464 42 45 LEU HD2 H 0.731 0.000 . 465 42 45 LEU C C 179.072 0.000 . 466 42 45 LEU CA C 58.028 0.000 . 467 42 45 LEU CB C 41.053 0.000 . 468 42 45 LEU CG C 26.431 0.000 . 469 42 45 LEU CD1 C 24.932 0.000 . 470 42 45 LEU CD2 C 26.389 0.000 . 471 42 45 LEU N N 118.997 0.000 . 472 43 46 ASN H H 8.436 0.000 . 473 43 46 ASN HA H 4.560 0.000 . 474 43 46 ASN HB2 H 2.779 0.000 . 475 43 46 ASN HB3 H 2.908 0.000 . 476 43 46 ASN HD21 H 6.891 0.000 . 477 43 46 ASN HD22 H 7.555 0.000 . 478 43 46 ASN C C 177.692 0.000 . 479 43 46 ASN CA C 56.224 0.000 . 480 43 46 ASN CB C 38.241 0.000 . 481 43 46 ASN CG C 175.729 0.000 . 482 43 46 ASN N N 117.439 0.000 . 483 43 46 ASN ND2 N 112.595 0.000 . 484 44 47 ASN H H 8.079 0.000 . 485 44 47 ASN HA H 4.647 0.000 . 486 44 47 ASN HB2 H 3.001 0.000 . 487 44 47 ASN HB3 H 3.224 0.000 . 488 44 47 ASN HD21 H 7.722 0.000 . 489 44 47 ASN HD22 H 6.886 0.000 . 490 44 47 ASN C C 178.704 0.000 . 491 44 47 ASN CA C 56.233 0.000 . 492 44 47 ASN CB C 37.466 0.000 . 493 44 47 ASN CG C 176.238 0.000 . 494 44 47 ASN N N 121.188 0.000 . 495 44 47 ASN ND2 N 112.439 0.000 . 496 45 48 ILE H H 8.533 0.000 . 497 45 48 ILE HA H 3.985 0.000 . 498 45 48 ILE HB H 2.006 0.000 . 499 45 48 ILE HG12 H 1.114 0.000 . 500 45 48 ILE HG13 H 2.095 0.000 . 501 45 48 ILE HG2 H 1.033 0.000 . 502 45 48 ILE HD1 H 0.909 0.000 . 503 45 48 ILE C C 177.925 0.000 . 504 45 48 ILE CA C 65.578 0.000 . 505 45 48 ILE CB C 38.903 0.000 . 506 45 48 ILE CG1 C 29.208 0.000 . 507 45 48 ILE CG2 C 18.094 0.000 . 508 45 48 ILE CD1 C 15.229 0.000 . 509 45 48 ILE N N 124.315 0.000 . 510 46 49 LYS H H 8.660 0.000 . 511 46 49 LYS HA H 3.743 0.000 . 512 46 49 LYS HB2 H 2.052 0.000 . 513 46 49 LYS HB3 H 2.336 0.000 . 514 46 49 LYS HG2 H 1.390 0.000 . 515 46 49 LYS HG3 H 1.540 0.000 . 516 46 49 LYS HD2 H 1.740 0.000 . 517 46 49 LYS HD3 H 1.925 0.000 . 518 46 49 LYS HE2 H 2.978 0.000 . 519 46 49 LYS HE3 H 3.152 0.000 . 520 46 49 LYS C C 177.699 0.000 . 521 46 49 LYS CA C 60.161 0.000 . 522 46 49 LYS CB C 31.420 0.000 . 523 46 49 LYS CG C 24.225 0.000 . 524 46 49 LYS CD C 29.254 0.000 . 525 46 49 LYS CE C 41.129 0.000 . 526 46 49 LYS N N 119.624 0.000 . 527 47 50 ASN H H 8.344 0.000 . 528 47 50 ASN HA H 4.468 0.000 . 529 47 50 ASN HB2 H 2.877 0.000 . 530 47 50 ASN HB3 H 2.955 0.000 . 531 47 50 ASN HD21 H 7.751 0.000 . 532 47 50 ASN HD22 H 6.979 0.000 . 533 47 50 ASN C C 177.768 0.000 . 534 47 50 ASN CA C 56.538 0.000 . 535 47 50 ASN CB C 37.882 0.000 . 536 47 50 ASN CG C 176.102 0.000 . 537 47 50 ASN N N 116.034 0.000 . 538 47 50 ASN ND2 N 113.217 0.000 . 539 48 51 GLU H H 8.301 0.000 . 540 48 51 GLU HA H 4.044 0.000 . 541 48 51 GLU HB2 H 2.189 0.000 . 542 48 51 GLU HB3 H 2.319 0.000 . 543 48 51 GLU HG2 H 1.558 0.000 . 544 48 51 GLU HG3 H 2.145 0.000 . 545 48 51 GLU C C 179.915 0.000 . 546 48 51 GLU CA C 59.444 0.000 . 547 48 51 GLU CB C 29.230 0.000 . 548 48 51 GLU CG C 35.721 0.000 . 549 48 51 GLU N N 121.665 0.000 . 550 49 52 TYR H H 8.581 0.000 . 551 49 52 TYR HA H 3.992 0.000 . 552 49 52 TYR HB2 H 2.840 0.000 . 553 49 52 TYR HB3 H 3.030 0.000 . 554 49 52 TYR HD1 H 7.414 0.000 . 555 49 52 TYR HD2 H 7.414 0.000 . 556 49 52 TYR HE1 H 6.850 0.000 . 557 49 52 TYR HE2 H 6.850 0.000 . 558 49 52 TYR C C 178.275 0.000 . 559 49 52 TYR CA C 64.508 0.000 . 560 49 52 TYR CB C 37.881 0.000 . 561 49 52 TYR N N 117.600 0.000 . 562 50 53 LEU H H 9.207 0.000 . 563 50 53 LEU HA H 4.181 0.000 . 564 50 53 LEU HB2 H 2.059 0.000 . 565 50 53 LEU HB3 H 1.618 0.000 . 566 50 53 LEU HG H 2.135 0.000 . 567 50 53 LEU HD1 H 1.019 0.000 . 568 50 53 LEU HD2 H 1.019 0.000 . 569 50 53 LEU C C 180.089 0.000 . 570 50 53 LEU CA C 59.061 0.000 . 571 50 53 LEU CB C 40.096 0.000 . 572 50 53 LEU CG C 27.448 0.000 . 573 50 53 LEU CD1 C 23.903 0.000 . 574 50 53 LEU N N 122.126 0.000 . 575 51 54 ASN H H 7.634 0.000 . 576 51 54 ASN HA H 4.535 0.000 . 577 51 54 ASN HB2 H 2.822 0.000 . 578 51 54 ASN HB3 H 2.917 0.000 . 579 51 54 ASN HD21 H 7.573 0.000 . 580 51 54 ASN HD22 H 6.870 0.000 . 581 51 54 ASN C C 177.522 0.000 . 582 51 54 ASN CA C 56.240 0.000 . 583 51 54 ASN CB C 37.898 0.000 . 584 51 54 ASN CG C 176.148 0.000 . 585 51 54 ASN N N 117.124 0.000 . 586 51 54 ASN ND2 N 113.218 0.000 . 587 52 55 LYS H H 7.663 0.000 . 588 52 55 LYS HA H 4.037 0.000 . 589 52 55 LYS HB2 H 1.788 0.000 . 590 52 55 LYS HB3 H 1.960 0.000 . 591 52 55 LYS HG2 H 1.380 0.000 . 592 52 55 LYS HG3 H 1.537 0.000 . 593 52 55 LYS HD2 H 0.815 0.000 . 594 52 55 LYS HD3 H 1.444 0.000 . 595 52 55 LYS HE2 H 2.661 0.000 . 596 52 55 LYS HE3 H 2.661 0.000 . 597 52 55 LYS C C 179.905 0.000 . 598 52 55 LYS CA C 59.803 0.000 . 599 52 55 LYS CB C 33.215 0.000 . 600 52 55 LYS CG C 26.398 0.000 . 601 52 55 LYS CD C 29.303 0.000 . 602 52 55 LYS CE C 41.551 0.000 . 603 52 55 LYS N N 119.154 0.000 . 604 53 56 ILE H H 8.493 0.000 . 605 53 56 ILE HA H 3.532 0.000 . 606 53 56 ILE HB H 2.161 0.000 . 607 53 56 ILE HG12 H 0.965 0.000 . 608 53 56 ILE HG13 H 2.070 0.000 . 609 53 56 ILE HG2 H 1.026 0.000 . 610 53 56 ILE HD1 H 0.873 0.000 . 611 53 56 ILE C C 178.489 0.000 . 612 53 56 ILE CA C 65.906 0.000 . 613 53 56 ILE CB C 38.249 0.000 . 614 53 56 ILE CG1 C 31.025 0.000 . 615 53 56 ILE CG2 C 17.760 0.000 . 616 53 56 ILE CD1 C 14.553 0.000 . 617 53 56 ILE N N 121.662 0.000 . 618 54 57 VAL H H 7.598 0.000 . 619 54 57 VAL HA H 3.647 0.000 . 620 54 57 VAL HB H 2.379 0.000 . 621 54 57 VAL HG1 H 1.190 0.000 . 622 54 57 VAL HG2 H 1.022 0.000 . 623 54 57 VAL C C 176.683 0.000 . 624 54 57 VAL CA C 66.643 0.000 . 625 54 57 VAL CB C 31.448 0.000 . 626 54 57 VAL CG1 C 22.634 0.000 . 627 54 57 VAL CG2 C 21.291 0.000 . 628 54 57 VAL N N 119.477 0.000 . 629 55 58 GLU H H 7.064 0.000 . 630 55 58 GLU HA H 4.281 0.000 . 631 55 58 GLU HB2 H 1.914 0.000 . 632 55 58 GLU HB3 H 2.230 0.000 . 633 55 58 GLU HG2 H 2.269 0.000 . 634 55 58 GLU HG3 H 2.269 0.000 . 635 55 58 GLU C C 176.914 0.000 . 636 55 58 GLU CA C 56.195 0.000 . 637 55 58 GLU CB C 30.354 0.000 . 638 55 58 GLU N N 114.467 0.000 . 639 56 59 SER H H 7.504 0.000 . 640 56 59 SER HA H 4.435 0.000 . 641 56 59 SER HB2 H 3.898 0.000 . 642 56 59 SER HB3 H 4.000 0.000 . 643 56 59 SER C C 175.566 0.000 . 644 56 59 SER CA C 60.163 0.000 . 645 56 59 SER CB C 64.439 0.000 . 646 56 59 SER N N 116.806 0.000 . 647 57 60 THR H H 9.083 0.000 . 648 57 60 THR HA H 4.539 0.000 . 649 57 60 THR HB H 4.595 0.000 . 650 57 60 THR HG2 H 1.280 0.000 . 651 57 60 THR C C 174.424 0.000 . 652 57 60 THR CA C 61.518 0.000 . 653 57 60 THR CB C 70.377 0.000 . 654 57 60 THR CG2 C 21.764 0.000 . 655 57 60 THR N N 111.347 0.000 . 656 58 61 SER H H 7.689 0.000 . 657 58 61 SER HA H 5.059 0.000 . 658 58 61 SER HB2 H 3.932 0.000 . 659 58 61 SER HB3 H 4.264 0.000 . 660 58 61 SER C C 174.278 0.000 . 661 58 61 SER CA C 56.928 0.000 . 662 58 61 SER CB C 66.570 0.000 . 663 58 61 SER N N 115.415 0.000 . 664 59 62 GLU H H 9.719 0.000 . 665 59 62 GLU HA H 3.990 0.000 . 666 59 62 GLU HB2 H 2.137 0.000 . 667 59 62 GLU HB3 H 2.210 0.000 . 668 59 62 GLU HG2 H 2.401 0.000 . 669 59 62 GLU HG3 H 2.401 0.000 . 670 59 62 GLU C C 179.113 0.000 . 671 59 62 GLU CA C 60.159 0.000 . 672 59 62 GLU CB C 29.616 0.000 . 673 59 62 GLU CG C 37.500 0.000 . 674 59 62 GLU N N 124.305 0.000 . 675 60 63 SER H H 8.614 0.000 . 676 60 63 SER HA H 4.249 0.000 . 677 60 63 SER HB2 H 3.937 0.000 . 678 60 63 SER HB3 H 3.937 0.000 . 679 60 63 SER C C 177.307 0.000 . 680 60 63 SER CA C 61.259 0.000 . 681 60 63 SER CB C 61.960 0.000 . 682 60 63 SER N N 115.406 0.000 . 683 61 64 GLN H H 7.669 0.000 . 684 61 64 GLN HA H 4.107 0.000 . 685 61 64 GLN HB2 H 2.259 0.000 . 686 61 64 GLN HB3 H 2.259 0.000 . 687 61 64 GLN HG2 H 2.413 0.000 . 688 61 64 GLN HG3 H 2.525 0.000 . 689 61 64 GLN HE21 H 7.478 0.000 . 690 61 64 GLN HE22 H 7.020 0.000 . 691 61 64 GLN C C 178.777 0.000 . 692 61 64 GLN CA C 58.743 0.000 . 693 61 64 GLN CB C 28.900 0.000 . 694 61 64 GLN CG C 33.584 0.000 . 695 61 64 GLN CD C 179.581 0.000 . 696 61 64 GLN N N 121.656 0.000 . 697 61 64 GLN NE2 N 111.500 0.000 . 698 62 65 LEU H H 7.736 0.000 . 699 62 65 LEU HA H 4.035 0.000 . 700 62 65 LEU HB2 H 2.227 0.000 . 701 62 65 LEU HB3 H 1.465 0.000 . 702 62 65 LEU HG H 1.966 0.000 . 703 62 65 LEU HD1 H 1.030 0.000 . 704 62 65 LEU HD2 H 0.893 0.000 . 705 62 65 LEU C C 178.363 0.000 . 706 62 65 LEU CA C 58.725 0.000 . 707 62 65 LEU CB C 41.836 0.000 . 708 62 65 LEU CG C 26.404 0.000 . 709 62 65 LEU CD1 C 25.664 0.000 . 710 62 65 LEU CD2 C 26.740 0.000 . 711 62 65 LEU N N 118.689 0.000 . 712 63 66 GLN H H 7.943 0.000 . 713 63 66 GLN HA H 4.078 0.000 . 714 63 66 GLN HB2 H 2.238 0.000 . 715 63 66 GLN HB3 H 2.238 0.000 . 716 63 66 GLN HG2 H 2.529 0.000 . 717 63 66 GLN HG3 H 2.529 0.000 . 718 63 66 GLN HE21 H 7.613 0.000 . 719 63 66 GLN HE22 H 6.907 0.000 . 720 63 66 GLN C C 179.312 0.000 . 721 63 66 GLN CA C 59.062 0.000 . 722 63 66 GLN CB C 27.819 0.000 . 723 63 66 GLN CG C 33.589 0.000 . 724 63 66 GLN CD C 179.813 0.000 . 725 63 66 GLN N N 117.441 0.000 . 726 63 66 GLN NE2 N 112.735 0.000 . 727 64 67 ILE H H 7.544 0.000 . 728 64 67 ILE HA H 3.809 0.000 . 729 64 67 ILE HB H 2.071 0.000 . 730 64 67 ILE HG12 H 1.274 0.000 . 731 64 67 ILE HG13 H 1.761 0.000 . 732 64 67 ILE HG2 H 0.994 0.000 . 733 64 67 ILE HD1 H 0.893 0.000 . 734 64 67 ILE C C 178.734 0.000 . 735 64 67 ILE CA C 64.722 0.000 . 736 64 67 ILE CB C 37.971 0.000 . 737 64 67 ILE CG1 C 29.178 0.000 . 738 64 67 ILE CG2 C 17.393 0.000 . 739 64 67 ILE CD1 C 12.719 0.000 . 740 64 67 ILE N N 120.406 0.000 . 741 65 68 LEU H H 8.361 0.000 . 742 65 68 LEU HA H 4.212 0.000 . 743 65 68 LEU HB2 H 2.210 0.000 . 744 65 68 LEU HB3 H 1.442 0.000 . 745 65 68 LEU HG H 2.116 0.000 . 746 65 68 LEU HD1 H 1.094 0.000 . 747 65 68 LEU HD2 H 0.900 0.000 . 748 65 68 LEU C C 179.685 0.000 . 749 65 68 LEU CA C 58.004 0.000 . 750 65 68 LEU CB C 42.553 0.000 . 751 65 68 LEU CG C 27.081 0.000 . 752 65 68 LEU CD1 C 23.793 0.000 . 753 65 68 LEU CD2 C 26.772 0.000 . 754 65 68 LEU N N 120.247 0.000 . 755 66 69 MET H H 8.458 0.000 . 756 66 69 MET HA H 3.918 0.000 . 757 66 69 MET HB2 H 2.295 0.000 . 758 66 69 MET HB3 H 2.072 0.000 . 759 66 69 MET HG2 H 2.785 0.000 . 760 66 69 MET HG3 H 2.483 0.000 . 761 66 69 MET HE H 2.080 0.000 . 762 66 69 MET C C 178.906 0.000 . 763 66 69 MET CA C 59.467 0.000 . 764 66 69 MET CB C 33.519 0.000 . 765 66 69 MET CG C 32.133 0.000 . 766 66 69 MET CE C 17.396 0.000 . 767 66 69 MET N N 118.685 0.000 . 768 67 70 MET H H 7.559 0.000 . 769 67 70 MET HA H 4.098 0.000 . 770 67 70 MET HB2 H 2.215 0.000 . 771 67 70 MET HB3 H 2.215 0.000 . 772 67 70 MET HG2 H 2.595 0.000 . 773 67 70 MET HG3 H 2.754 0.000 . 774 67 70 MET HE H 1.737 0.000 . 775 67 70 MET C C 178.781 0.000 . 776 67 70 MET CA C 58.379 0.000 . 777 67 70 MET CB C 32.031 0.000 . 778 67 70 MET CG C 31.803 0.000 . 779 67 70 MET CE C 16.320 0.000 . 780 67 70 MET N N 118.685 0.000 . 781 68 71 GLU H H 8.895 0.000 . 782 68 71 GLU HA H 3.990 0.000 . 783 68 71 GLU HB2 H 2.329 0.000 . 784 68 71 GLU HB3 H 2.097 0.000 . 785 68 71 GLU HG2 H 2.231 0.000 . 786 68 71 GLU HG3 H 2.501 0.000 . 787 68 71 GLU C C 178.803 0.000 . 788 68 71 GLU CA C 59.459 0.000 . 789 68 71 GLU CB C 30.706 0.000 . 790 68 71 GLU CG C 36.776 0.000 . 791 68 71 GLU N N 122.128 0.000 . 792 69 72 SER H H 8.161 0.000 . 793 69 72 SER HA H 2.872 0.000 . 794 69 72 SER HB2 H 3.116 0.000 . 795 69 72 SER HB3 H 3.411 0.000 . 796 69 72 SER C C 175.801 0.000 . 797 69 72 SER CA C 62.000 0.000 . 798 69 72 SER CB C 62.282 0.000 . 799 69 72 SER N N 114.769 0.000 . 800 70 73 ARG H H 6.945 0.000 . 801 70 73 ARG HA H 3.744 0.000 . 802 70 73 ARG HB2 H 1.581 0.000 . 803 70 73 ARG HB3 H 1.660 0.000 . 804 70 73 ARG HG2 H 0.740 0.000 . 805 70 73 ARG HG3 H 1.351 0.000 . 806 70 73 ARG HD2 H 2.725 0.000 . 807 70 73 ARG HD3 H 2.725 0.000 . 808 70 73 ARG HE H 7.071 0.000 . 809 70 73 ARG C C 177.654 0.000 . 810 70 73 ARG CA C 59.793 0.000 . 811 70 73 ARG CB C 29.974 0.000 . 812 70 73 ARG CG C 27.098 0.000 . 813 70 73 ARG CD C 43.588 0.000 . 814 70 73 ARG N N 120.552 0.000 . 815 70 73 ARG NE N 84.939 0.000 . 816 71 74 SER H H 7.721 0.000 . 817 71 74 SER HA H 4.275 0.000 . 818 71 74 SER HB2 H 4.016 0.000 . 819 71 74 SER HB3 H 4.016 0.000 . 820 71 74 SER C C 177.491 0.000 . 821 71 74 SER CA C 61.571 0.000 . 822 71 74 SER CB C 62.710 0.000 . 823 71 74 SER N N 113.064 0.000 . 824 72 75 LYS H H 8.414 0.000 . 825 72 75 LYS HA H 4.170 0.000 . 826 72 75 LYS HB2 H 1.863 0.000 . 827 72 75 LYS HB3 H 2.033 0.000 . 828 72 75 LYS HG2 H 1.612 0.000 . 829 72 75 LYS HG3 H 1.612 0.000 . 830 72 75 LYS HD2 H 1.764 0.000 . 831 72 75 LYS HD3 H 1.764 0.000 . 832 72 75 LYS C C 180.429 0.000 . 833 72 75 LYS CA C 58.725 0.000 . 834 72 75 LYS CB C 32.131 0.000 . 835 72 75 LYS CG C 25.303 0.000 . 836 72 75 LYS CD C 28.897 0.000 . 837 72 75 LYS N N 121.657 0.000 . 838 73 76 VAL H H 8.421 0.000 . 839 73 76 VAL HA H 3.598 0.000 . 840 73 76 VAL HB H 2.591 0.000 . 841 73 76 VAL HG1 H 1.201 0.000 . 842 73 76 VAL HG2 H 1.115 0.000 . 843 73 76 VAL C C 176.929 0.000 . 844 73 76 VAL CA C 66.975 0.000 . 845 73 76 VAL CB C 31.704 0.000 . 846 73 76 VAL CG1 C 23.900 0.000 . 847 73 76 VAL CG2 C 22.115 0.000 . 848 73 76 VAL N N 123.222 0.000 . 849 74 77 ASP H H 8.674 0.000 . 850 74 77 ASP HA H 4.393 0.000 . 851 74 77 ASP HB2 H 2.709 0.000 . 852 74 77 ASP HB3 H 2.864 0.000 . 853 74 77 ASP C C 180.001 0.000 . 854 74 77 ASP CA C 57.324 0.000 . 855 74 77 ASP CB C 39.326 0.000 . 856 74 77 ASP N N 120.101 0.000 . 857 75 78 GLU H H 8.475 0.000 . 858 75 78 GLU HA H 4.113 0.000 . 859 75 78 GLU HB2 H 2.222 0.000 . 860 75 78 GLU HB3 H 2.160 0.000 . 861 75 78 GLU HG2 H 2.442 0.000 . 862 75 78 GLU HG3 H 2.442 0.000 . 863 75 78 GLU C C 178.732 0.000 . 864 75 78 GLU CA C 59.083 0.000 . 865 75 78 GLU CB C 29.975 0.000 . 866 75 78 GLU CG C 36.440 0.000 . 867 75 78 GLU N N 121.349 0.000 . 868 76 79 ALA H H 7.944 0.000 . 869 76 79 ALA HA H 4.281 0.000 . 870 76 79 ALA HB H 1.561 0.000 . 871 76 79 ALA C C 179.906 0.000 . 872 76 79 ALA CA C 55.530 0.000 . 873 76 79 ALA CB C 17.424 0.000 . 874 76 79 ALA N N 124.160 0.000 . 875 77 80 VAL H H 8.204 0.000 . 876 77 80 VAL HA H 3.644 0.000 . 877 77 80 VAL HB H 2.256 0.000 . 878 77 80 VAL HG1 H 0.948 0.000 . 879 77 80 VAL HG2 H 1.132 0.000 . 880 77 80 VAL C C 178.784 0.000 . 881 77 80 VAL CA C 66.958 0.000 . 882 77 80 VAL CB C 31.807 0.000 . 883 77 80 VAL CG1 C 21.360 0.000 . 884 77 80 VAL CG2 C 23.865 0.000 . 885 77 80 VAL N N 117.439 0.000 . 886 78 81 SER H H 7.935 0.000 . 887 78 81 SER HA H 4.266 0.000 . 888 78 81 SER HB2 H 4.030 0.000 . 889 78 81 SER HB3 H 4.030 0.000 . 890 78 81 SER C C 176.762 0.000 . 891 78 81 SER CA C 61.241 0.000 . 892 78 81 SER CB C 62.678 0.000 . 893 78 81 SER N N 113.687 0.000 . 894 79 82 LYS H H 7.989 0.000 . 895 79 82 LYS HA H 4.070 0.000 . 896 79 82 LYS HB2 H 1.902 0.000 . 897 79 82 LYS HB3 H 1.902 0.000 . 898 79 82 LYS HG2 H 1.154 0.000 . 899 79 82 LYS HG3 H 1.460 0.000 . 900 79 82 LYS HD2 H 1.624 0.000 . 901 79 82 LYS HD3 H 1.624 0.000 . 902 79 82 LYS HE2 H 2.841 0.000 . 903 79 82 LYS HE3 H 2.841 0.000 . 904 79 82 LYS C C 178.135 0.000 . 905 79 82 LYS CA C 58.723 0.000 . 906 79 82 LYS CB C 32.489 0.000 . 907 79 82 LYS CG C 24.925 0.000 . 908 79 82 LYS CD C 29.300 0.000 . 909 79 82 LYS CE C 41.814 0.000 . 910 79 82 LYS N N 121.029 0.000 . 911 80 83 PHE H H 7.838 0.000 . 912 80 83 PHE HA H 4.490 0.000 . 913 80 83 PHE HB2 H 3.074 0.000 . 914 80 83 PHE HB3 H 3.334 0.000 . 915 80 83 PHE HD1 H 7.555 0.000 . 916 80 83 PHE HD2 H 7.555 0.000 . 917 80 83 PHE HE1 H 7.344 0.000 . 918 80 83 PHE HE2 H 7.344 0.000 . 919 80 83 PHE HZ H 7.270 0.000 . 920 80 83 PHE C C 176.236 0.000 . 921 80 83 PHE CA C 59.444 0.000 . 922 80 83 PHE CB C 40.032 0.000 . 923 80 83 PHE CE1 C 134.904 0.000 . 924 80 83 PHE CZ C 131.895 0.000 . 925 80 83 PHE N N 117.437 0.000 . 926 81 84 GLU H H 7.864 0.000 . 927 81 84 GLU HA H 4.290 0.000 . 928 81 84 GLU HB2 H 2.077 0.000 . 929 81 84 GLU HB3 H 2.134 0.000 . 930 81 84 GLU HG2 H 2.302 0.000 . 931 81 84 GLU HG3 H 2.445 0.000 . 932 81 84 GLU C C 175.715 0.000 . 933 81 84 GLU CA C 56.928 0.000 . 934 81 84 GLU CB C 29.997 0.000 . 935 81 84 GLU CG C 36.414 0.000 . 936 81 84 GLU N N 120.092 0.000 . 937 82 85 LYS H H 7.515 0.000 . 938 82 85 LYS HA H 4.118 0.000 . 939 82 85 LYS HB2 H 1.809 0.000 . 940 82 85 LYS HB3 H 1.848 0.000 . 941 82 85 LYS HG2 H 1.467 0.000 . 942 82 85 LYS HG3 H 1.467 0.000 . 943 82 85 LYS HD2 H 1.710 0.000 . 944 82 85 LYS HD3 H 1.710 0.000 . 945 82 85 LYS HE2 H 3.018 0.000 . 946 82 85 LYS HE3 H 3.018 0.000 . 947 82 85 LYS C C 173.455 0.000 . 948 82 85 LYS CA C 58.007 0.000 . 949 82 85 LYS CB C 33.556 0.000 . 950 82 85 LYS CG C 24.962 0.000 . 951 82 85 LYS CD C 29.216 0.000 . 952 82 85 LYS CE C 41.855 0.000 . 953 82 85 LYS N N 125.717 0.000 . stop_ save_