data_18606 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of anti-CRISPR protein Acr30-35 from Pseudomonas aeruginosa Phage JBD30 ; _BMRB_accession_number 18606 _BMRB_flat_file_name bmr18606.str _Entry_type original _Submission_date 2012-07-22 _Accession_date 2012-07-22 _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 Maxwell Karen L. . 2 Bondy-Denomy Joe . . 3 Davidson Alan R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 437 "13C chemical shifts" 239 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-14 original author . stop_ _Original_release_date 2013-02-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Bacteriophage genes that inactivate the CRISPR/Cas bacterial immune system.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23242138 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bondy-Denomy Joe . . 2 Pawluk April . . 3 Maxwell Karen L. . 4 Davidson Alan R. . stop_ _Journal_abbreviation Nature _Journal_name_full Nature _Journal_volume 493 _Journal_issue 7432 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 429 _Page_last 432 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'anti-CRISPR protein Acr30-35' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'anti-CRISPR protein Acr30-35' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8825.006 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; GMKFIKYLSTAHLNYMNIAV YENGSKIKARVENVVNGKSV GARDFDSTEQLESWFYGLPG SGLGRIENAMNEISRRENP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 1 MET 3 2 LYS 4 3 PHE 5 4 ILE 6 5 LYS 7 6 TYR 8 7 LEU 9 8 SER 10 9 THR 11 10 ALA 12 11 HIS 13 12 LEU 14 13 ASN 15 14 TYR 16 15 MET 17 16 ASN 18 17 ILE 19 18 ALA 20 19 VAL 21 20 TYR 22 21 GLU 23 22 ASN 24 23 GLY 25 24 SER 26 25 LYS 27 26 ILE 28 27 LYS 29 28 ALA 30 29 ARG 31 30 VAL 32 31 GLU 33 32 ASN 34 33 VAL 35 34 VAL 36 35 ASN 37 36 GLY 38 37 LYS 39 38 SER 40 39 VAL 41 40 GLY 42 41 ALA 43 42 ARG 44 43 ASP 45 44 PHE 46 45 ASP 47 46 SER 48 47 THR 49 48 GLU 50 49 GLN 51 50 LEU 52 51 GLU 53 52 SER 54 53 TRP 55 54 PHE 56 55 TYR 57 56 GLY 58 57 LEU 59 58 PRO 60 59 GLY 61 60 SER 62 61 GLY 63 62 LEU 64 63 GLY 65 64 ARG 66 65 ILE 67 66 GLU 68 67 ASN 69 68 ALA 70 69 MET 71 70 ASN 72 71 GLU 73 72 ILE 74 73 SER 75 74 ARG 76 75 ARG 77 76 GLU 78 77 ASN 79 78 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2LW5 "Solution Structure Of Anti-crispr Protein Acr30-35 From Pseudomonas Aeruginosa Phage Jbd30" 100.00 79 100.00 100.00 1.01e-49 DBJ BAR65419 "hypothetical protein PA8380_05600 [Pseudomonas aeruginosa]" 98.73 78 100.00 100.00 5.77e-49 EMBL CDM55208 "hypothetical protein PAWS394_6402 [Pseudomonas aeruginosa WS394]" 98.73 78 98.72 100.00 2.71e-48 EMBL CRN29922 "hypothetical protein PAERUG_P12_London_17_VIM_2_11_09_00956 [Pseudomonas aeruginosa]" 98.73 78 98.72 100.00 2.71e-48 EMBL CRN44629 "hypothetical protein PAERUG_E8_London_17_VIM_2_04_13_00652 [Pseudomonas aeruginosa]" 98.73 78 98.72 100.00 2.71e-48 EMBL CRN56640 "hypothetical protein PAERUG_E4_London_17_VIM_2_03_09_03570 [Pseudomonas aeruginosa]" 98.73 78 98.72 100.00 2.71e-48 EMBL CRN59456 "hypothetical protein PAERUG_E9_London_17_VIM_2_04_13_03359 [Pseudomonas aeruginosa]" 98.73 78 98.72 100.00 2.71e-48 GB AFE86461 "hypothetical protein PPMP42_32 [Pseudomonas phage MP42]" 81.01 64 100.00 100.00 1.88e-37 GB AFQ21949 "hypothetical protein JBD30_035 [Pseudomonas phage JBD30]" 98.73 78 100.00 100.00 5.77e-49 GB ERX38869 "hypothetical protein Q011_02692 [Pseudomonas aeruginosa 6077]" 98.73 78 100.00 100.00 5.77e-49 GB EZO98398 "hypothetical protein V554_02116 [Pseudomonas aeruginosa BWH053]" 98.73 78 100.00 100.00 5.77e-49 REF WP_016068276 "hypothetical protein [Pseudomonas aeruginosa]" 98.73 78 100.00 100.00 5.77e-49 REF WP_033975723 "hypothetical protein [Pseudomonas aeruginosa]" 98.73 78 98.72 100.00 2.71e-48 REF YP_006560529 "hypothetical protein PPMP42_32 [Pseudomonas phage MP42]" 81.01 64 100.00 100.00 1.88e-37 REF YP_007392342 "hypothetical protein JBD30_035 [Pseudomonas phage JBD30]" 98.73 78 100.00 100.00 5.77e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity g-proteobacteria 1223260 Bacteria . Pseudomonas 'Pseudomonas Bacteriophage JBD30' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $entity 'recombinant technology' . Escherichia coli . pET15b-TVL 'pET15b with an N-terminal, TEV-cleavable 6-His tag' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 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_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 200 . mM pH 6.8 . pH pressure 1 . atm temperature 273 . 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-13C HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '2D 1H-15N HSQC' '3D 1H-13C NOESY aromatic' '3D HCCH-TOCSY' 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 'anti-CRISPR protein Acr30-35' _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 2 MET HA H 4.912 0.007 . 2 1 2 MET HB2 H 1.913 0.01 . 3 1 2 MET HB3 H 1.913 0.01 . 4 1 2 MET HG2 H 2.412 0.006 . 5 1 2 MET HG3 H 2.334 0.007 . 6 1 2 MET CA C 56.076 0.031 . 7 1 2 MET CB C 34.918 0.024 . 8 1 2 MET CG C 31.843 0.015 . 9 2 3 LYS H H 8.594 0.005 . 10 2 3 LYS HA H 4.778 0.007 . 11 2 3 LYS HB2 H 1.919 0 . 12 2 3 LYS HB3 H 1.843 0.002 . 13 2 3 LYS HG2 H 1.502 0.007 . 14 2 3 LYS HG3 H 1.336 0.001 . 15 2 3 LYS HD2 H 1.701 0.004 . 16 2 3 LYS HD3 H 1.701 0.004 . 17 2 3 LYS HE2 H 2.969 0.007 . 18 2 3 LYS HE3 H 2.969 0.007 . 19 2 3 LYS CA C 55.361 0.002 . 20 2 3 LYS CB C 35.09 0 . 21 2 3 LYS CG C 24.724 0.026 . 22 2 3 LYS CD C 29.514 0.016 . 23 2 3 LYS N N 123.317 0.016 . 24 3 4 PHE H H 9.203 0.01 . 25 3 4 PHE HA H 3.723 0.002 . 26 3 4 PHE HB2 H 3.007 0.001 . 27 3 4 PHE HB3 H 2.759 0.004 . 28 3 4 PHE HD1 H 6.455 0.001 . 29 3 4 PHE HD2 H 6.455 0.001 . 30 3 4 PHE HE1 H 6.633 0.089 . 31 3 4 PHE HE2 H 6.633 0.089 . 32 3 4 PHE HZ H 5.437 0 . 33 3 4 PHE CA C 59.648 0.085 . 34 3 4 PHE CB C 39.137 0.015 . 35 3 4 PHE CD2 C 131.936 0 . 36 3 4 PHE CE1 C 130.164 0 . 37 3 4 PHE CE2 C 130.164 0 . 38 3 4 PHE CZ C 130.411 0 . 39 3 4 PHE N N 129.194 0.006 . 40 4 5 ILE H H 8.57 0.003 . 41 4 5 ILE HA H 3.831 0.004 . 42 4 5 ILE HB H 1.183 0.003 . 43 4 5 ILE HG12 H 1.024 0.002 . 44 4 5 ILE HG13 H 1.435 0.004 . 45 4 5 ILE HD1 H 0.628 0.002 . 46 4 5 ILE CA C 62.352 0.067 . 47 4 5 ILE CB C 39.485 0.019 . 48 4 5 ILE CG1 C 26.754 0.019 . 49 4 5 ILE CD1 C 16.771 0.012 . 50 4 5 ILE N N 127.322 0.022 . 51 5 6 LYS H H 6.224 0.006 . 52 5 6 LYS HA H 4.003 0.002 . 53 5 6 LYS HB2 H 1.867 0.002 . 54 5 6 LYS HB3 H 1.658 0.005 . 55 5 6 LYS HG2 H 0.672 0.015 . 56 5 6 LYS HG3 H 0.459 0.006 . 57 5 6 LYS HD2 H 1.436 0 . 58 5 6 LYS HD3 H 1.436 0 . 59 5 6 LYS HE2 H 2.594 0.001 . 60 5 6 LYS HE3 H 2.594 0.001 . 61 5 6 LYS CA C 55.569 0.025 . 62 5 6 LYS CB C 32.76 0 . 63 5 6 LYS CG C 22.481 0.002 . 64 5 6 LYS N N 110.381 0.017 . 65 6 7 TYR H H 8.465 0.004 . 66 6 7 TYR HA H 5.574 0.014 . 67 6 7 TYR HB2 H 3.204 0.002 . 68 6 7 TYR HB3 H 2.769 0.002 . 69 6 7 TYR HD1 H 7.128 0.001 . 70 6 7 TYR HD2 H 7.128 0.001 . 71 6 7 TYR HE1 H 6.77 0 . 72 6 7 TYR HE2 H 6.77 0 . 73 6 7 TYR CA C 57.251 0 . 74 6 7 TYR CB C 39.854 0.016 . 75 6 7 TYR CD2 C 133.683 0 . 76 6 7 TYR CE1 C 119.141 0 . 77 6 7 TYR CE2 C 119.141 0 . 78 6 7 TYR N N 116.785 0.017 . 79 7 8 LEU H H 8.827 0.004 . 80 7 8 LEU HA H 3.941 0.001 . 81 7 8 LEU HB2 H 1.184 0 . 82 7 8 LEU HB3 H 1.135 0.022 . 83 7 8 LEU HG H 1.086 0 . 84 7 8 LEU HD1 H 0.251 0.011 . 85 7 8 LEU CA C 56.228 0.002 . 86 7 8 LEU CB C 43.096 0.014 . 87 7 8 LEU CG C 26.441 0 . 88 7 8 LEU CD1 C 23.673 0 . 89 7 8 LEU N N 118.306 0.008 . 90 8 9 SER H H 7.587 0.017 . 91 8 9 SER HA H 4.946 0.055 . 92 8 9 SER HB2 H 3.981 0 . 93 8 9 SER HB3 H 3.572 0 . 94 8 9 SER CA C 60.701 0 . 95 8 9 SER CB C 64.072 0.001 . 96 8 9 SER N N 109.58 0.025 . 97 9 10 THR H H 7.424 0.004 . 98 9 10 THR HA H 4.09 0.008 . 99 9 10 THR HB H 4.282 0.006 . 100 9 10 THR HG2 H 1.294 0.005 . 101 9 10 THR CA C 64.491 0.079 . 102 9 10 THR CB C 68.511 0 . 103 9 10 THR CG2 C 22.047 0.089 . 104 9 10 THR N N 117.446 0.047 . 105 10 11 ALA H H 7.471 0.004 . 106 10 11 ALA HA H 4.427 0.005 . 107 10 11 ALA HB H 1.201 0.001 . 108 10 11 ALA CA C 50.44 0.08 . 109 10 11 ALA CB C 21.417 0 . 110 10 11 ALA N N 122.685 0.017 . 111 11 12 HIS H H 7.659 0.007 . 112 11 12 HIS HA H 4.694 0 . 113 11 12 HIS HB2 H 2.708 0 . 114 11 12 HIS HB3 H 2.708 0 . 115 11 12 HIS HD2 H 6.926 0 . 116 11 12 HIS HE1 H 6.793 0 . 117 11 12 HIS CA C 54.467 0 . 118 11 12 HIS CB C 31.273 0 . 119 11 12 HIS CD2 C 119.245 0 . 120 11 12 HIS CE1 C 139.58 0 . 121 11 12 HIS N N 120.327 0.022 . 122 12 13 LEU H H 8.991 0.003 . 123 12 13 LEU HA H 4.647 0.002 . 124 12 13 LEU HB2 H 1.726 0.001 . 125 12 13 LEU HB3 H 1.234 0.003 . 126 12 13 LEU HG H 1.486 0.004 . 127 12 13 LEU HD1 H 0.89 0.004 . 128 12 13 LEU HD2 H 0.911 0 . 129 12 13 LEU CA C 53.568 0.002 . 130 12 13 LEU CB C 43.105 0.013 . 131 12 13 LEU CG C 27.717 0.008 . 132 12 13 LEU CD1 C 26.084 0.013 . 133 12 13 LEU N N 122.205 0.004 . 134 13 14 ASN H H 9.428 0.001 . 135 13 14 ASN HA H 4.08 0.002 . 136 13 14 ASN HB2 H 2.96 0.002 . 137 13 14 ASN HB3 H 2.718 0.002 . 138 13 14 ASN CA C 54.651 0.052 . 139 13 14 ASN CB C 37.326 0.017 . 140 13 14 ASN N N 127.51 0.01 . 141 14 15 TYR H H 8.559 0.003 . 142 14 15 TYR HA H 4.064 0 . 143 14 15 TYR HB2 H 3.288 0.001 . 144 14 15 TYR HB3 H 3.167 0.006 . 145 14 15 TYR HD1 H 6.767 0.014 . 146 14 15 TYR HD2 H 6.767 0.014 . 147 14 15 TYR CA C 60.927 0 . 148 14 15 TYR CB C 34.898 0.031 . 149 14 15 TYR CD1 C 133.699 0 . 150 14 15 TYR N N 107.296 0.01 . 151 15 16 MET H H 7.782 0.004 . 152 15 16 MET HA H 5.81 0.004 . 153 15 16 MET HB2 H 2.176 0.002 . 154 15 16 MET HB3 H 1.975 0 . 155 15 16 MET HG2 H 2.731 0.001 . 156 15 16 MET HG3 H 2.584 0.002 . 157 15 16 MET CA C 52.58 0.002 . 158 15 16 MET CB C 33.525 0.019 . 159 15 16 MET CG C 31.768 0.015 . 160 15 16 MET N N 115.948 0 . 161 16 17 ASN H H 9.086 0.005 . 162 16 17 ASN HA H 4.545 0.004 . 163 16 17 ASN HB2 H 2.555 0.005 . 164 16 17 ASN HB3 H 2.302 0.004 . 165 16 17 ASN CA C 51.305 0 . 166 16 17 ASN CB C 42.031 0.022 . 167 16 17 ASN N N 119.701 0.016 . 168 17 18 ILE H H 10.62 0.003 . 169 17 18 ILE HA H 5.053 0.004 . 170 17 18 ILE HB H 1.63 0.009 . 171 17 18 ILE HG12 H 1.75 0.003 . 172 17 18 ILE HG13 H 0.962 0.022 . 173 17 18 ILE HG2 H 0.766 0.001 . 174 17 18 ILE HD1 H 0.755 0 . 175 17 18 ILE CA C 60.504 0.011 . 176 17 18 ILE CB C 39.607 0.005 . 177 17 18 ILE CG1 C 28.88 0 . 178 17 18 ILE CG2 C 18.133 0.042 . 179 17 18 ILE CD1 C 17.877 0.096 . 180 17 18 ILE N N 120.498 0.025 . 181 18 19 ALA H H 9.588 0.004 . 182 18 19 ALA HA H 4.588 0 . 183 18 19 ALA HB H 1.493 0 . 184 18 19 ALA CA C 51.189 0 . 185 18 19 ALA CB C 22.776 0 . 186 18 19 ALA N N 131.9 0 . 187 19 20 VAL H H 8.404 0.005 . 188 19 20 VAL HA H 4.588 0 . 189 19 20 VAL HB H 1.679 0.003 . 190 19 20 VAL HG1 H 0.645 0 . 191 19 20 VAL HG2 H 0.645 0 . 192 19 20 VAL CA C 61.72 0 . 193 19 20 VAL CB C 32.626 0 . 194 19 20 VAL CG1 C 22.001 0 . 195 19 20 VAL N N 121.827 0.036 . 196 20 21 TYR H H 9.309 0.005 . 197 20 21 TYR HA H 5.157 0.009 . 198 20 21 TYR HB2 H 2.754 0.003 . 199 20 21 TYR HB3 H 2.754 0.003 . 200 20 21 TYR HD1 H 6.846 0.003 . 201 20 21 TYR HD2 H 6.846 0.003 . 202 20 21 TYR CA C 56.253 0 . 203 20 21 TYR CB C 42.867 0.006 . 204 20 21 TYR CD1 C 133.929 0 . 205 20 21 TYR N N 123.497 0.003 . 206 21 22 GLU H H 9.233 0.005 . 207 21 22 GLU HA H 4.451 0 . 208 21 22 GLU HB2 H 2.036 0 . 209 21 22 GLU HB3 H 2.036 0 . 210 21 22 GLU HG2 H 2.286 0 . 211 21 22 GLU HG3 H 2.286 0 . 212 21 22 GLU CA C 56.927 0 . 213 21 22 GLU CB C 31.43 0 . 214 21 22 GLU CG C 36.603 0 . 215 21 22 GLU N N 121.573 0.047 . 216 22 23 ASN H H 8.593 0.005 . 217 22 23 ASN HA H 5.128 0 . 218 22 23 ASN HB2 H 2.556 0 . 219 22 23 ASN HB3 H 2.196 0 . 220 22 23 ASN CA C 51.064 0 . 221 22 23 ASN CB C 39.426 0 . 222 22 23 ASN N N 125.258 0.017 . 223 23 24 GLY H H 9.121 0.004 . 224 23 24 GLY HA2 H 4.066 0 . 225 23 24 GLY HA3 H 3.684 0 . 226 23 24 GLY CA C 47.109 0.001 . 227 23 24 GLY N N 115.804 0.003 . 228 24 25 SER HA H 4.534 0 . 229 24 25 SER HB2 H 3.943 0 . 230 24 25 SER HB3 H 4.076 0 . 231 24 25 SER CA C 58.958 0 . 232 24 25 SER CB C 63.602 0 . 233 25 26 LYS H H 7.632 0.006 . 234 25 26 LYS HA H 4.835 0 . 235 25 26 LYS HB2 H 2.118 0 . 236 25 26 LYS HB3 H 1.927 0 . 237 25 26 LYS HG2 H 1.492 0.009 . 238 25 26 LYS HG3 H 1.492 0.009 . 239 25 26 LYS HD2 H 1.708 0 . 240 25 26 LYS HD3 H 1.708 0 . 241 25 26 LYS HE2 H 2.973 0 . 242 25 26 LYS HE3 H 2.903 0 . 243 25 26 LYS CA C 54.332 0 . 244 25 26 LYS CB C 35.179 0 . 245 25 26 LYS CG C 25.281 0.002 . 246 25 26 LYS CD C 29.255 0 . 247 25 26 LYS N N 120.206 0.044 . 248 26 27 ILE H H 8.64 0.002 . 249 26 27 ILE HA H 5.117 0.004 . 250 26 27 ILE HB H 1.769 0 . 251 26 27 ILE HG12 H 1.291 0 . 252 26 27 ILE HG13 H 1.078 0 . 253 26 27 ILE HG2 H 0.687 0 . 254 26 27 ILE HD1 H 0.782 0 . 255 26 27 ILE CA C 57.219 0.001 . 256 26 27 ILE CB C 39.819 0 . 257 26 27 ILE CG1 C 26.66 0 . 258 26 27 ILE CD1 C 18.686 0 . 259 26 27 ILE N N 120.46 0.02 . 260 27 28 LYS H H 9.399 0.004 . 261 27 28 LYS HA H 5.216 0.004 . 262 27 28 LYS HB2 H 1.761 0 . 263 27 28 LYS HB3 H 1.661 0 . 264 27 28 LYS HG2 H 1.471 0 . 265 27 28 LYS HG3 H 1.178 0 . 266 27 28 LYS HD2 H 1.612 0 . 267 27 28 LYS HD3 H 1.328 0 . 268 27 28 LYS HE2 H 2.805 0 . 269 27 28 LYS HE3 H 2.805 0 . 270 27 28 LYS CA C 55.1 0.002 . 271 27 28 LYS CB C 35.535 0 . 272 27 28 LYS CG C 23.814 0 . 273 27 28 LYS CD C 28.655 0 . 274 27 28 LYS N N 128.691 0.009 . 275 28 29 ALA H H 9.329 0.007 . 276 28 29 ALA HA H 5.64 0 . 277 28 29 ALA HB H 1.329 0 . 278 28 29 ALA CA C 49.749 0 . 279 28 29 ALA CB C 20.501 0 . 280 28 29 ALA N N 130.505 0.005 . 281 29 30 ARG H H 9.763 0.002 . 282 29 30 ARG HA H 5.403 0.005 . 283 29 30 ARG HB2 H 2.311 0 . 284 29 30 ARG HB3 H 1.914 0 . 285 29 30 ARG HG2 H 1.832 0 . 286 29 30 ARG HG3 H 1.682 0 . 287 29 30 ARG HD2 H 3.16 0 . 288 29 30 ARG HD3 H 2.979 0 . 289 29 30 ARG CA C 54.889 0 . 290 29 30 ARG CB C 35.396 0 . 291 29 30 ARG CG C 26.941 0 . 292 29 30 ARG N N 122.118 0.007 . 293 30 31 VAL H H 8.885 0.004 . 294 30 31 VAL HA H 4.553 0 . 295 30 31 VAL HB H 2.058 0.007 . 296 30 31 VAL HG1 H 0.96 0.001 . 297 30 31 VAL HG2 H 1.067 0.001 . 298 30 31 VAL CA C 63.068 0 . 299 30 31 VAL CB C 31.157 0 . 300 30 31 VAL CG1 C 22.45 0.093 . 301 30 31 VAL CG2 C 22.563 0 . 302 30 31 VAL N N 126.471 0.015 . 303 31 32 GLU H H 9.061 0.004 . 304 31 32 GLU HA H 5.409 0 . 305 31 32 GLU HB2 H 1.918 0.008 . 306 31 32 GLU HB3 H 1.663 0.003 . 307 31 32 GLU HG2 H 2.384 0 . 308 31 32 GLU HG3 H 2.139 0 . 309 31 32 GLU CA C 54.441 0 . 310 31 32 GLU CB C 34.658 0 . 311 31 32 GLU CG C 36.259 0 . 312 31 32 GLU N N 126.74 0.015 . 313 32 33 ASN H H 8.313 0.006 . 314 32 33 ASN HA H 5.479 0 . 315 32 33 ASN HB2 H 3.338 0 . 316 32 33 ASN HB3 H 2.525 0 . 317 32 33 ASN CA C 52.991 0 . 318 32 33 ASN CB C 39.723 0 . 319 32 33 ASN N N 120.448 0.099 . 320 33 34 VAL H H 8.94 0.003 . 321 33 34 VAL HA H 4.143 0 . 322 33 34 VAL HB H 2.06 0 . 323 33 34 VAL HG1 H 0.364 0.019 . 324 33 34 VAL HG2 H 0.364 0.019 . 325 33 34 VAL CA C 63.079 0 . 326 33 34 VAL CB C 30.576 0 . 327 33 34 VAL CG1 C 21.438 0 . 328 33 34 VAL N N 121.49 0.006 . 329 34 35 VAL H H 8.668 0.005 . 330 34 35 VAL HA H 3.928 0 . 331 34 35 VAL HB H 2.114 0 . 332 34 35 VAL HG1 H 0.723 0 . 333 34 35 VAL HG2 H 0.77 0 . 334 34 35 VAL CA C 64.406 0 . 335 34 35 VAL CB C 31.828 0 . 336 34 35 VAL CG1 C 22.048 0 . 337 34 35 VAL CG2 C 20.922 0 . 338 34 35 VAL N N 122.099 0.006 . 339 35 36 ASN H H 7.804 0.004 . 340 35 36 ASN HA H 4.792 0 . 341 35 36 ASN HB2 H 3.115 0 . 342 35 36 ASN HB3 H 2.529 0 . 343 35 36 ASN CA C 51.893 0 . 344 35 36 ASN CB C 39.329 0 . 345 35 36 ASN N N 114.016 0.009 . 346 36 37 GLY H H 8.102 0.003 . 347 36 37 GLY HA2 H 4.033 0 . 348 36 37 GLY HA3 H 3.85 0 . 349 36 37 GLY CA C 46.25 0 . 350 36 37 GLY N N 109.95 0 . 351 37 38 LYS H H 8.247 0.007 . 352 37 38 LYS HA H 4.151 0 . 353 37 38 LYS HB2 H 1.778 0.004 . 354 37 38 LYS HB3 H 1.778 0.004 . 355 37 38 LYS HG2 H 1.297 0.008 . 356 37 38 LYS HG3 H 1.297 0.008 . 357 37 38 LYS HD2 H 1.637 0 . 358 37 38 LYS HD3 H 1.637 0 . 359 37 38 LYS HE2 H 2.931 0 . 360 37 38 LYS HE3 H 2.931 0 . 361 37 38 LYS CA C 57.439 0 . 362 37 38 LYS CB C 32.791 0.001 . 363 37 38 LYS CG C 25.578 0.018 . 364 37 38 LYS CD C 29.26 0 . 365 37 38 LYS N N 121.118 0.018 . 366 38 39 SER H H 8.6 0.004 . 367 38 39 SER HA H 5.518 0.007 . 368 38 39 SER HB2 H 3.754 0.002 . 369 38 39 SER HB3 H 3.754 0.002 . 370 38 39 SER CA C 56.462 0.097 . 371 38 39 SER CB C 65.311 0 . 372 38 39 SER N N 116.809 0.013 . 373 39 40 VAL H H 8.497 0.003 . 374 39 40 VAL HA H 4.618 0.005 . 375 39 40 VAL HB H 2.399 0.001 . 376 39 40 VAL HG1 H 0.957 0 . 377 39 40 VAL HG2 H 0.823 0.005 . 378 39 40 VAL CA C 60.885 0 . 379 39 40 VAL CB C 32.273 0 . 380 39 40 VAL CG1 C 21.53 0.014 . 381 39 40 VAL CG2 C 19.555 0.083 . 382 39 40 VAL N N 117.849 0.04 . 383 40 41 GLY H H 7.634 0.006 . 384 40 41 GLY HA2 H 4.045 0.002 . 385 40 41 GLY HA3 H 3.865 0.001 . 386 40 41 GLY CA C 46.005 0.007 . 387 40 41 GLY N N 109.306 0.009 . 388 41 42 ALA H H 8.409 0.002 . 389 41 42 ALA HA H 5.503 0 . 390 41 42 ALA HB H 1.301 0 . 391 41 42 ALA CA C 51.398 0 . 392 41 42 ALA CB C 23.693 0 . 393 41 42 ALA N N 122.178 0.022 . 394 42 43 ARG H H 8.991 0.005 . 395 42 43 ARG HA H 4.428 0.005 . 396 42 43 ARG HB2 H 1.624 0 . 397 42 43 ARG HB3 H 1.309 0 . 398 42 43 ARG HG2 H 1.264 0 . 399 42 43 ARG HG3 H 0.815 0 . 400 42 43 ARG HD2 H 2.621 0 . 401 42 43 ARG HD3 H 2.318 0 . 402 42 43 ARG CA C 55.509 0.001 . 403 42 43 ARG CB C 34.979 0 . 404 42 43 ARG CG C 26.347 0 . 405 42 43 ARG CD C 43.2 0 . 406 42 43 ARG N N 120.291 0.001 . 407 43 44 ASP H H 8.364 0.008 . 408 43 44 ASP HA H 5.425 0 . 409 43 44 ASP HB2 H 2.415 0 . 410 43 44 ASP HB3 H 2.415 0 . 411 43 44 ASP CA C 54.194 0 . 412 43 44 ASP CB C 42.799 0 . 413 43 44 ASP N N 124.976 0.024 . 414 44 45 PHE H H 9.345 0.007 . 415 44 45 PHE HA H 4.682 0 . 416 44 45 PHE HB2 H 3.216 0 . 417 44 45 PHE HB3 H 2.54 0 . 418 44 45 PHE HD1 H 7.07 0.002 . 419 44 45 PHE HD2 H 7.07 0.002 . 420 44 45 PHE HE1 H 6.649 0.002 . 421 44 45 PHE HE2 H 6.649 0.002 . 422 44 45 PHE CA C 57.031 0 . 423 44 45 PHE CB C 43.837 0 . 424 44 45 PHE CD1 C 132.865 0 . 425 44 45 PHE CE1 C 131.777 0 . 426 44 45 PHE CE2 C 131.777 0 . 427 44 45 PHE N N 118.711 0.013 . 428 45 46 ASP H H 9.107 0.003 . 429 45 46 ASP HA H 4.573 0 . 430 45 46 ASP HB2 H 2.806 0 . 431 45 46 ASP HB3 H 2.54 0 . 432 45 46 ASP CA C 56.799 0 . 433 45 46 ASP CB C 41.601 0 . 434 45 46 ASP N N 119.303 0.004 . 435 46 47 SER H H 7.354 0.005 . 436 46 47 SER HA H 4.764 0 . 437 46 47 SER HB2 H 4.303 0 . 438 46 47 SER HB3 H 4.115 0 . 439 46 47 SER CA C 56.697 0 . 440 46 47 SER CB C 65.87 0 . 441 46 47 SER N N 105.724 0.024 . 442 47 48 THR H H 9.323 0.005 . 443 47 48 THR HA H 3.756 0 . 444 47 48 THR HB H 4.123 0 . 445 47 48 THR HG2 H 1.125 0 . 446 47 48 THR CA C 66.382 0 . 447 47 48 THR CB C 67.602 0 . 448 47 48 THR CG2 C 22.595 0 . 449 47 48 THR N N 117.345 0.045 . 450 48 49 GLU H H 8.65 0.003 . 451 48 49 GLU HA H 4.104 0 . 452 48 49 GLU HB2 H 2.106 0 . 453 48 49 GLU HB3 H 1.974 0 . 454 48 49 GLU HG2 H 2.345 0 . 455 48 49 GLU HG3 H 2.345 0 . 456 48 49 GLU CA C 60.445 0 . 457 48 49 GLU CB C 28.683 0 . 458 48 49 GLU CG C 36.853 0 . 459 48 49 GLU N N 122.803 0.003 . 460 49 50 GLN H H 8.098 0.005 . 461 49 50 GLN HA H 4.178 0 . 462 49 50 GLN HB2 H 2.699 0.004 . 463 49 50 GLN HB3 H 2.504 0.001 . 464 49 50 GLN HG2 H 2.431 0 . 465 49 50 GLN HG3 H 2.255 0 . 466 49 50 GLN CA C 59.171 0 . 467 49 50 GLN CB C 35.241 0.001 . 468 49 50 GLN CG C 30.117 0 . 469 49 50 GLN N N 120.903 0.003 . 470 50 51 LEU H H 7.458 0.004 . 471 50 51 LEU HA H 4.21 0 . 472 50 51 LEU HB2 H 1.781 0.007 . 473 50 51 LEU HB3 H 1.578 0 . 474 50 51 LEU HG H 1.759 0 . 475 50 51 LEU HD1 H 0.887 0.001 . 476 50 51 LEU HD2 H 0.789 0 . 477 50 51 LEU CA C 58.476 0 . 478 50 51 LEU CB C 41.282 0 . 479 50 51 LEU CG C 27.191 0 . 480 50 51 LEU CD1 C 24.853 0 . 481 50 51 LEU N N 121.507 0.012 . 482 51 52 GLU H H 8.688 0.005 . 483 51 52 GLU HA H 3.832 0.006 . 484 51 52 GLU HB2 H 2.184 0 . 485 51 52 GLU HB3 H 2.184 0 . 486 51 52 GLU HG2 H 2.562 0 . 487 51 52 GLU HG3 H 2.095 0 . 488 51 52 GLU CA C 60.71 0.001 . 489 51 52 GLU CB C 29.074 0 . 490 51 52 GLU CG C 37.994 0 . 491 51 52 GLU N N 118.819 0.016 . 492 52 53 SER H H 8.443 0.004 . 493 52 53 SER HA H 4.265 0.003 . 494 52 53 SER HB2 H 4.053 0.007 . 495 52 53 SER HB3 H 4.009 0 . 496 52 53 SER CA C 61.849 0.08 . 497 52 53 SER CB C 62.811 0 . 498 52 53 SER N N 114.413 0.011 . 499 53 54 TRP H H 7.951 0.007 . 500 53 54 TRP HA H 4.342 0 . 501 53 54 TRP HB2 H 3.697 0 . 502 53 54 TRP HB3 H 3.56 0 . 503 53 54 TRP HD1 H 7.814 0.003 . 504 53 54 TRP HE1 H 10.561 0.001 . 505 53 54 TRP HE3 H 7.465 0.013 . 506 53 54 TRP HZ2 H 7.435 0 . 507 53 54 TRP HZ3 H 6.688 0 . 508 53 54 TRP HH2 H 7.149 0 . 509 53 54 TRP CA C 60.879 0 . 510 53 54 TRP CB C 27.715 0 . 511 53 54 TRP CD1 C 123.272 0 . 512 53 54 TRP CE3 C 128.806 0 . 513 53 54 TRP CZ2 C 114.518 0 . 514 53 54 TRP CZ3 C 120.078 0 . 515 53 54 TRP CH2 C 124.994 0 . 516 53 54 TRP N N 122.503 0.004 . 517 53 54 TRP NE1 N 131.212 0.008 . 518 54 55 PHE H H 8.87 0.006 . 519 54 55 PHE HA H 3.152 0.002 . 520 54 55 PHE HB2 H 3.019 0.01 . 521 54 55 PHE HB3 H 2.659 0.011 . 522 54 55 PHE HD1 H 6.279 0.001 . 523 54 55 PHE HD2 H 6.279 0.001 . 524 54 55 PHE HE1 H 6.875 0 . 525 54 55 PHE HE2 H 6.875 0 . 526 54 55 PHE HZ H 7.081 0 . 527 54 55 PHE CA C 60.528 0.035 . 528 54 55 PHE CB C 39.932 0.024 . 529 54 55 PHE CD1 C 132.38 0 . 530 54 55 PHE CD2 C 132.38 0 . 531 54 55 PHE CE1 C 131.594 0 . 532 54 55 PHE CE2 C 131.594 0 . 533 54 55 PHE CZ C 130.355 0 . 534 54 55 PHE N N 120.305 0.004 . 535 55 56 TYR H H 8.559 0.006 . 536 55 56 TYR HA H 4.002 0 . 537 55 56 TYR HB2 H 3.177 0 . 538 55 56 TYR HB3 H 2.896 0 . 539 55 56 TYR HD1 H 7.244 0 . 540 55 56 TYR HD2 H 7.244 0 . 541 55 56 TYR HE1 H 6.901 0 . 542 55 56 TYR HE2 H 6.901 0 . 543 55 56 TYR CA C 60.357 0 . 544 55 56 TYR CB C 36.503 0 . 545 55 56 TYR CD1 C 134.128 0 . 546 55 56 TYR CD2 C 134.128 0 . 547 55 56 TYR CE1 C 118.587 0 . 548 55 56 TYR CE2 C 118.587 0 . 549 55 56 TYR N N 112.996 0 . 550 56 57 GLY H H 7.343 0.005 . 551 56 57 GLY HA2 H 4.158 0 . 552 56 57 GLY HA3 H 3.654 0 . 553 56 57 GLY CA C 44.714 0 . 554 56 57 GLY N N 106.555 0.045 . 555 57 58 LEU H H 6.874 0.005 . 556 57 58 LEU HA H 4.261 0.005 . 557 57 58 LEU HB2 H 1.361 0.03 . 558 57 58 LEU HB3 H 0.985 0.009 . 559 57 58 LEU HG H 1.312 0.003 . 560 57 58 LEU HD1 H 0.027 0.011 . 561 57 58 LEU HD2 H 0.47 0.011 . 562 57 58 LEU CA C 53.156 0.076 . 563 57 58 LEU CB C 41.464 0.019 . 564 57 58 LEU CG C 25.363 0.034 . 565 57 58 LEU CD1 C 26.09 0 . 566 57 58 LEU CD2 C 21.795 0.015 . 567 57 58 LEU N N 122.798 0.012 . 568 58 59 PRO HA H 4.428 0.003 . 569 58 59 PRO HB2 H 2.238 0.003 . 570 58 59 PRO HB3 H 1.761 0.003 . 571 58 59 PRO HG2 H 1.924 0.007 . 572 58 59 PRO HG3 H 1.924 0.007 . 573 58 59 PRO HD2 H 3.748 0 . 574 58 59 PRO HD3 H 3.382 0 . 575 58 59 PRO CA C 62.581 0 . 576 58 59 PRO CB C 32.129 0.018 . 577 58 59 PRO CG C 27.205 0.003 . 578 59 60 GLY H H 7.948 0.005 . 579 59 60 GLY HA2 H 3.963 0 . 580 59 60 GLY HA3 H 3.607 0 . 581 59 60 GLY CA C 43.72 0 . 582 59 60 GLY N N 105.128 0.012 . 583 60 61 SER H H 8.095 0.003 . 584 60 61 SER HA H 4.517 0.008 . 585 60 61 SER HB2 H 3.777 0.01 . 586 60 61 SER HB3 H 3.777 0.01 . 587 60 61 SER CA C 56.913 0.126 . 588 60 61 SER CB C 65.24 0.077 . 589 60 61 SER N N 110.915 0.014 . 590 61 62 GLY H H 8.929 0.005 . 591 61 62 GLY HA2 H 4.047 0.001 . 592 61 62 GLY HA3 H 3.689 0.004 . 593 61 62 GLY CA C 46.961 0.002 . 594 61 62 GLY N N 112.3 0 . 595 62 63 LEU H H 9.151 0.004 . 596 62 63 LEU HA H 4.203 0.004 . 597 62 63 LEU HB2 H 1.572 0.002 . 598 62 63 LEU HB3 H 1.572 0.002 . 599 62 63 LEU HG H 1.78 0 . 600 62 63 LEU HD1 H 0.892 0 . 601 62 63 LEU HD2 H 0.788 0.002 . 602 62 63 LEU CA C 56.99 0.002 . 603 62 63 LEU CB C 41.353 0 . 604 62 63 LEU CG C 27.019 0 . 605 62 63 LEU CD1 C 25.143 0 . 606 62 63 LEU CD2 C 22.952 0.002 . 607 62 63 LEU N N 127.516 0.016 . 608 63 64 GLY H H 8.526 0.003 . 609 63 64 GLY HA2 H 4.033 0 . 610 63 64 GLY HA3 H 3.959 0 . 611 63 64 GLY CA C 46.941 0 . 612 63 64 GLY N N 108.509 0.008 . 613 64 65 ARG H H 7.049 0.007 . 614 64 65 ARG HA H 4.077 0.005 . 615 64 65 ARG HB2 H 1.478 0.006 . 616 64 65 ARG HB3 H 1.25 0.001 . 617 64 65 ARG HG2 H 1.017 0.007 . 618 64 65 ARG HG3 H 0.733 0.009 . 619 64 65 ARG HD2 H 2.31 0.002 . 620 64 65 ARG HD3 H 2.196 0.002 . 621 64 65 ARG CA C 59.356 0.019 . 622 64 65 ARG CB C 29.612 0.015 . 623 64 65 ARG CG C 26.708 0.098 . 624 64 65 ARG CD C 42.95 0.008 . 625 64 65 ARG N N 121.857 0 . 626 65 66 ILE H H 7.478 0.007 . 627 65 66 ILE HA H 4.053 0.005 . 628 65 66 ILE HB H 2.324 0.003 . 629 65 66 ILE HG12 H 1.705 0.006 . 630 65 66 ILE HG13 H 1.705 0.006 . 631 65 66 ILE HG2 H 1.114 0.004 . 632 65 66 ILE HD1 H 0.979 0 . 633 65 66 ILE CA C 62.488 0.031 . 634 65 66 ILE CB C 36.505 0.002 . 635 65 66 ILE CG1 C 27.992 0.015 . 636 65 66 ILE CG2 C 18.249 0 . 637 65 66 ILE CD1 C 18.41 0 . 638 65 66 ILE N N 118.027 0.019 . 639 66 67 GLU H H 8.151 0.004 . 640 66 67 GLU HA H 3.863 0.002 . 641 66 67 GLU HB2 H 2.222 0.001 . 642 66 67 GLU HB3 H 2.222 0.001 . 643 66 67 GLU HG2 H 2.156 0.003 . 644 66 67 GLU HG3 H 2.156 0.003 . 645 66 67 GLU CA C 60.22 0.002 . 646 66 67 GLU CB C 29.686 0 . 647 66 67 GLU CG C 36.136 0.021 . 648 66 67 GLU N N 122.681 0.017 . 649 67 68 ASN H H 7.793 0.005 . 650 67 68 ASN HA H 4.535 0.002 . 651 67 68 ASN HB2 H 2.86 0.007 . 652 67 68 ASN HB3 H 2.86 0.007 . 653 67 68 ASN CA C 56.153 0.079 . 654 67 68 ASN CB C 37.727 0.015 . 655 67 68 ASN N N 117.211 0.006 . 656 68 69 ALA H H 8.712 0.003 . 657 68 69 ALA HA H 4.074 0.004 . 658 68 69 ALA HB H 1.589 0.009 . 659 68 69 ALA CA C 55.395 0.03 . 660 68 69 ALA CB C 19.244 0.12 . 661 68 69 ALA N N 123.587 0.015 . 662 69 70 MET H H 8.791 0.002 . 663 69 70 MET HA H 3.926 0.004 . 664 69 70 MET HB2 H 3.141 0.002 . 665 69 70 MET HB3 H 2.223 0.016 . 666 69 70 MET HG2 H 2.398 0.002 . 667 69 70 MET HG3 H 2.398 0.002 . 668 69 70 MET HE H 2.042 0.013 . 669 69 70 MET CA C 60.283 0.026 . 670 69 70 MET CB C 33.01 0.008 . 671 69 70 MET N N 116.599 0 . 672 70 71 ASN H H 8.393 0.004 . 673 70 71 ASN HA H 4.498 0 . 674 70 71 ASN HB2 H 3.052 0 . 675 70 71 ASN HB3 H 2.88 0 . 676 70 71 ASN CA C 55.879 0 . 677 70 71 ASN CB C 37.8 0 . 678 70 71 ASN N N 119.061 0.001 . 679 71 72 GLU H H 8.193 0.004 . 680 71 72 GLU HA H 4.204 0.005 . 681 71 72 GLU HB2 H 2.518 0.007 . 682 71 72 GLU HB3 H 2.518 0.007 . 683 71 72 GLU HG2 H 2.524 0.008 . 684 71 72 GLU HG3 H 2.524 0.008 . 685 71 72 GLU CA C 59.491 0.083 . 686 71 72 GLU CB C 30.043 0.013 . 687 71 72 GLU CG C 36.808 0.02 . 688 71 72 GLU N N 119.078 0.018 . 689 72 73 ILE H H 8.051 0.003 . 690 72 73 ILE HA H 3.77 0.003 . 691 72 73 ILE HB H 1.784 0 . 692 72 73 ILE HG12 H 0.799 0.001 . 693 72 73 ILE HG13 H 0.799 0.001 . 694 72 73 ILE HG2 H 0.754 0.011 . 695 72 73 ILE HD1 H 0.759 0 . 696 72 73 ILE CA C 64.936 0 . 697 72 73 ILE CB C 38.177 0.019 . 698 72 73 ILE CG1 C 29.716 0.094 . 699 72 73 ILE CG2 C 18.012 0.001 . 700 72 73 ILE CD1 C 17.796 0.074 . 701 72 73 ILE N N 117.447 0.036 . 702 73 74 SER H H 8.27 0.007 . 703 73 74 SER HA H 4.364 0.005 . 704 73 74 SER HB2 H 4.023 0.005 . 705 73 74 SER HB3 H 3.856 0.001 . 706 73 74 SER CA C 60.687 0.077 . 707 73 74 SER CB C 64.045 0.083 . 708 73 74 SER N N 113.516 0.018 . 709 74 75 ARG H H 7.77 0.006 . 710 74 75 ARG HA H 4.31 0.003 . 711 74 75 ARG HB2 H 1.949 0.004 . 712 74 75 ARG HB3 H 1.949 0.004 . 713 74 75 ARG HG2 H 1.71 0.008 . 714 74 75 ARG HG3 H 1.71 0.008 . 715 74 75 ARG HD2 H 3.242 0.007 . 716 74 75 ARG HD3 H 3.242 0.007 . 717 74 75 ARG CA C 57.075 0.024 . 718 74 75 ARG CB C 30.221 0.019 . 719 74 75 ARG CG C 27.299 0.019 . 720 74 75 ARG CD C 43.634 0.027 . 721 74 75 ARG N N 121.31 0.014 . 722 75 76 ARG H H 8.103 0.004 . 723 75 76 ARG HA H 4.336 0.022 . 724 75 76 ARG HB2 H 1.868 0 . 725 75 76 ARG HB3 H 1.868 0 . 726 75 76 ARG HG2 H 1.707 0.011 . 727 75 76 ARG HG3 H 1.707 0.011 . 728 75 76 ARG HD2 H 3.271 0 . 729 75 76 ARG HD3 H 3.271 0 . 730 75 76 ARG CA C 56.524 0.23 . 731 75 76 ARG CB C 30.833 0 . 732 75 76 ARG CG C 27.236 0 . 733 75 76 ARG CD C 43.49 0 . 734 75 76 ARG N N 121.619 0.013 . 735 76 77 GLU H H 8.432 0.003 . 736 76 77 GLU HA H 4.293 0.004 . 737 76 77 GLU HB2 H 2.056 0.009 . 738 76 77 GLU HB3 H 1.94 0.005 . 739 76 77 GLU HG2 H 2.304 0.001 . 740 76 77 GLU HG3 H 2.257 0 . 741 76 77 GLU CA C 56.628 0 . 742 76 77 GLU CB C 30.435 0.092 . 743 76 77 GLU CG C 36.384 0 . 744 76 77 GLU N N 121.672 0.015 . 745 77 78 ASN H H 8.421 0.004 . 746 77 78 ASN HA H 5.014 0.004 . 747 77 78 ASN HB2 H 2.81 0.003 . 748 77 78 ASN HB3 H 2.663 0 . 749 77 78 ASN CA C 51.55 0.035 . 750 77 78 ASN CB C 39.081 0.084 . 751 77 78 ASN N N 120.135 0.032 . stop_ save_