data_30094 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state MAS NMR structure of Acinetobacter phage 205 (AP205) coat protein in assembled capsid particles ; _BMRB_accession_number 30094 _BMRB_flat_file_name bmr30094.str _Entry_type original _Submission_date 2016-05-17 _Accession_date 2016-05-17 _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 Jaudzems K. . . 2 Andreas L. B. . 3 Stanek J. . . 4 Lalli D. . . 5 Bertarello A. . . 6 'Le Marchand' T. . . 7 'Cala-De Paepe' D. . . 8 Kotelovica S. . . 9 Akopjana I. . . 10 Knott B. . . 11 Wegner S. . . 12 Engelke F. . . 13 Lesage A. . . 14 Emsley L. . . 15 Tars K. . . 16 Herrmann T. . . 17 Pintacuda G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 441 "13C chemical shifts" 377 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-04 update BMRB 'update entry citation' 2016-08-08 original author 'original release' stop_ _Original_release_date 2016-08-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of fully protonated proteins by proton-detected magic-angle spinning NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27489348 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Andreas Loren B. . 2 Jaudzems Kristaps . . 3 Stanek Jan . . 4 Lalli Daniela . . 5 Bertarello Andrea . . 6 Marchand Tanguy Le . 7 Paepe Diane CD . 8 Kotelovica Svetlana . . 9 Akopjana Inara . . 10 Knott Benno . . 11 Wegner Sebastian . . 12 Engelke Frank . . 13 Lesage Anne . . 14 Emsley Lyndon . . 15 Tars Kaspars . . 16 Herrmann Torsten . . 17 Pintacuda Guido . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 113 _Journal_issue 33 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9187 _Page_last 9192 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Coat protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, chain 1' $entity_1 'entity_1, chain 2' $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Coat protein' _Molecular_mass 14022.842 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; MANKPMQPITSTANKIVWSD PTRLSTTFSASLLRQRVKVG IAELNNVSGQYVSVYKRPAP KPEGCADACVIMPNENQSIR TVISGSAENLATLKAEWETH KRNVDTLFASGNAGLGFLDP TAAIVSSDTTA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 ASN 4 4 LYS 5 5 PRO 6 6 MET 7 7 GLN 8 8 PRO 9 9 ILE 10 10 THR 11 11 SER 12 12 THR 13 13 ALA 14 14 ASN 15 15 LYS 16 16 ILE 17 17 VAL 18 18 TRP 19 19 SER 20 20 ASP 21 21 PRO 22 22 THR 23 23 ARG 24 24 LEU 25 25 SER 26 26 THR 27 27 THR 28 28 PHE 29 29 SER 30 30 ALA 31 31 SER 32 32 LEU 33 33 LEU 34 34 ARG 35 35 GLN 36 36 ARG 37 37 VAL 38 38 LYS 39 39 VAL 40 40 GLY 41 41 ILE 42 42 ALA 43 43 GLU 44 44 LEU 45 45 ASN 46 46 ASN 47 47 VAL 48 48 SER 49 49 GLY 50 50 GLN 51 51 TYR 52 52 VAL 53 53 SER 54 54 VAL 55 55 TYR 56 56 LYS 57 57 ARG 58 58 PRO 59 59 ALA 60 60 PRO 61 61 LYS 62 62 PRO 63 63 GLU 64 64 GLY 65 65 CYS 66 66 ALA 67 67 ASP 68 68 ALA 69 69 CYS 70 70 VAL 71 71 ILE 72 72 MET 73 73 PRO 74 74 ASN 75 75 GLU 76 76 ASN 77 77 GLN 78 78 SER 79 79 ILE 80 80 ARG 81 81 THR 82 82 VAL 83 83 ILE 84 84 SER 85 85 GLY 86 86 SER 87 87 ALA 88 88 GLU 89 89 ASN 90 90 LEU 91 91 ALA 92 92 THR 93 93 LEU 94 94 LYS 95 95 ALA 96 96 GLU 97 97 TRP 98 98 GLU 99 99 THR 100 100 HIS 101 101 LYS 102 102 ARG 103 103 ASN 104 104 VAL 105 105 ASP 106 106 THR 107 107 LEU 108 108 PHE 109 109 ALA 110 110 SER 111 111 GLY 112 112 ASN 113 113 ALA 114 114 GLY 115 115 LEU 116 116 GLY 117 117 PHE 118 118 LEU 119 119 ASP 120 120 PRO 121 121 THR 122 122 ALA 123 123 ALA 124 124 ILE 125 125 VAL 126 126 SER 127 127 SER 128 128 ASP 129 129 THR 130 130 THR 131 131 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Acinetobacter phage AP205' 154784 Viruses Levivirus . . 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details '500 mg/mL [U-100% 13C; U-100% 15N] AP205 coat protein, 15 % [U-2H] PEG, 5 mM HEPES, 50 mM sodium chloride, H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 mg/mL '[U-100% 13C; U-100% 15N]' HEPES 5 mM 'natural abundance' PEG 15 % [U-2H] 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version 1.9 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name UNIO _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann et al.' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 1000 _Details 'Bruker 0.7 mm MAS probe' save_ ############################# # NMR applied experiments # ############################# save_3D_HhNH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HhNH' _Sample_label $sample_1 save_ save_3D_HhCH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HhCH' _Sample_label $sample_1 save_ save_3D_HcCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HcCH-TOCSY' _Sample_label $sample_1 save_ save_3D_hCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_hNCAH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hNCAH' _Sample_label $sample_1 save_ save_3D_hNcoCAH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hNcoCAH' _Sample_label $sample_1 save_ save_3D_hCOCAH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCOCAH' _Sample_label $sample_1 save_ save_3D_hCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCANH' _Sample_label $sample_1 save_ save_3D_hCOnCAH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCOnCAH' _Sample_label $sample_1 save_ save_3D_hcoCAcoNH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hcoCAcoNH' _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' 0.055 0.05 M pH 7.5 . pH pressure 1 . atm temperature 283 5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 water C 13 protons ppm 4.8 internal indirect . . . 0.251449530 water H 1 protons ppm 4.8 internal direct . . . 1 water N 15 protons ppm 4.8 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_3 stop_ loop_ _Experiment_label '3D HcCH-TOCSY' '3D hCCH-TOCSY' '3D hNCAH' '3D hNcoCAH' '3D hCOCAH' '3D hCANH' '3D hCOnCAH' '3D hcoCAcoNH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA HA H 4.832 0.020 1 2 2 2 ALA CA C 55.136 0.300 1 3 3 3 ASN HA H 5.007 0.020 1 4 3 3 ASN CA C 54.883 0.300 1 5 4 4 LYS H H 8.575 0.000 1 6 4 4 LYS HA H 4.514 0.013 1 7 4 4 LYS HB2 H 1.758 0.004 2 8 4 4 LYS HB3 H 1.758 0.004 2 9 4 4 LYS C C 173.738 0.118 1 10 4 4 LYS CA C 54.929 0.114 1 11 4 4 LYS CB C 33.213 0.101 1 12 4 4 LYS N N 122.522 0.101 1 13 5 5 PRO HA H 4.501 0.007 1 14 5 5 PRO HB2 H 2.239 0.002 2 15 5 5 PRO HB3 H 1.820 0.000 2 16 5 5 PRO HG2 H 1.963 0.009 2 17 5 5 PRO HG3 H 1.963 0.009 2 18 5 5 PRO HD2 H 3.760 0.000 2 19 5 5 PRO HD3 H 3.760 0.000 2 20 5 5 PRO C C 176.803 0.002 1 21 5 5 PRO CA C 62.808 0.049 1 22 5 5 PRO CB C 32.588 0.071 1 23 5 5 PRO CG C 26.844 0.044 1 24 5 5 PRO CD C 50.425 0.028 1 25 6 6 MET H H 8.083 0.000 1 26 6 6 MET HA H 4.765 0.026 1 27 6 6 MET C C 174.445 0.050 1 28 6 6 MET CA C 54.861 0.123 1 29 6 6 MET CB C 36.862 0.000 1 30 6 6 MET CG C 32.137 0.000 1 31 6 6 MET N N 118.429 0.046 1 32 7 7 GLN H H 8.773 0.020 1 33 7 7 GLN HA H 5.331 0.004 1 34 7 7 GLN C C 173.991 0.009 1 35 7 7 GLN CA C 52.654 0.098 1 36 7 7 GLN CB C 31.579 0.000 1 37 7 7 GLN N N 117.460 0.009 1 38 8 8 PRO HA H 4.303 0.019 1 39 8 8 PRO HB2 H 2.276 0.015 2 40 8 8 PRO HB3 H 1.762 0.008 2 41 8 8 PRO HG2 H 1.888 0.001 2 42 8 8 PRO HG3 H 1.888 0.001 2 43 8 8 PRO HD2 H 3.398 0.015 2 44 8 8 PRO HD3 H 3.398 0.015 2 45 8 8 PRO C C 176.568 0.000 1 46 8 8 PRO CA C 63.010 0.084 1 47 8 8 PRO CB C 31.940 0.032 1 48 8 8 PRO CG C 27.560 0.058 1 49 8 8 PRO CD C 49.420 0.032 1 50 9 9 ILE N N 122.620 0.000 1 51 16 16 ILE H H 8.874 0.000 1 52 16 16 ILE HA H 4.393 0.032 1 53 16 16 ILE HB H 1.820 0.000 1 54 16 16 ILE C C 173.615 0.023 1 55 16 16 ILE CA C 60.068 0.084 1 56 16 16 ILE CB C 35.256 0.006 1 57 16 16 ILE N N 122.809 0.027 1 58 17 17 VAL H H 8.886 0.000 1 59 17 17 VAL HA H 4.541 0.017 1 60 17 17 VAL HB H 1.846 0.000 1 61 17 17 VAL HG1 H 0.730 0.017 2 62 17 17 VAL C C 175.131 0.046 1 63 17 17 VAL CA C 61.721 0.079 1 64 17 17 VAL CB C 33.846 0.122 1 65 17 17 VAL CG1 C 19.838 0.039 2 66 17 17 VAL N N 124.812 0.027 1 67 18 18 TRP H H 10.204 0.020 1 68 18 18 TRP HA H 5.179 0.011 1 69 18 18 TRP HB2 H 2.910 0.020 2 70 18 18 TRP HB3 H 2.910 0.020 2 71 18 18 TRP C C 175.664 0.011 1 72 18 18 TRP CA C 58.868 0.057 1 73 18 18 TRP CB C 32.669 0.000 1 74 18 18 TRP N N 128.570 0.117 1 75 19 19 SER H H 9.114 0.020 1 76 19 19 SER HA H 5.572 0.013 1 77 19 19 SER HB2 H 4.218 0.000 2 78 19 19 SER HB3 H 4.218 0.000 2 79 19 19 SER C C 174.082 0.011 1 80 19 19 SER CA C 56.198 0.105 1 81 19 19 SER CB C 66.592 0.025 1 82 19 19 SER N N 112.757 0.028 1 83 20 20 ASP H H 7.211 0.020 1 84 20 20 ASP HA H 4.924 0.025 1 85 20 20 ASP HB2 H 2.361 0.000 2 86 20 20 ASP HB3 H 3.742 0.001 2 87 20 20 ASP C C 175.123 0.004 1 88 20 20 ASP CA C 50.761 0.059 1 89 20 20 ASP CB C 41.611 0.041 1 90 20 20 ASP N N 125.806 0.018 1 91 21 21 PRO HA H 4.418 0.010 1 92 21 21 PRO HB2 H 1.869 0.016 2 93 21 21 PRO HB3 H 2.093 0.000 2 94 21 21 PRO HD2 H 3.854 0.000 2 95 21 21 PRO HD3 H 3.515 0.000 2 96 21 21 PRO C C 176.827 0.045 1 97 21 21 PRO CA C 64.830 0.067 1 98 21 21 PRO CB C 32.487 0.047 1 99 21 21 PRO CG C 27.157 0.040 1 100 21 21 PRO CD C 50.488 0.064 1 101 21 21 PRO N N 134.384 0.000 1 102 22 22 THR H H 8.535 0.020 1 103 22 22 THR HA H 4.380 0.016 1 104 22 22 THR HB H 4.380 0.002 1 105 22 22 THR HG2 H 1.110 0.004 1 106 22 22 THR C C 174.953 0.043 1 107 22 22 THR CA C 61.313 0.039 1 108 22 22 THR CB C 69.710 0.021 1 109 22 22 THR CG2 C 22.163 0.014 1 110 22 22 THR N N 106.099 0.040 1 111 23 23 ARG H H 8.019 0.020 1 112 23 23 ARG HA H 4.238 0.070 1 113 23 23 ARG HB2 H 1.503 0.020 2 114 23 23 ARG HB3 H 1.309 0.020 2 115 23 23 ARG HG2 H 1.494 0.016 2 116 23 23 ARG HG3 H 1.232 0.013 2 117 23 23 ARG HD2 H 3.068 0.000 2 118 23 23 ARG HD3 H 2.815 0.000 2 119 23 23 ARG C C 173.727 0.073 1 120 23 23 ARG CA C 57.442 0.065 1 121 23 23 ARG CB C 28.325 0.085 1 122 23 23 ARG CG C 26.991 0.000 1 123 23 23 ARG CD C 43.320 0.091 1 124 23 23 ARG N N 126.442 0.033 1 125 24 24 LEU H H 8.788 0.000 1 126 24 24 LEU HA H 4.275 0.045 1 127 24 24 LEU HB2 H 1.214 0.000 2 128 24 24 LEU HB3 H 1.422 0.000 2 129 24 24 LEU C C 177.353 0.018 1 130 24 24 LEU CA C 57.444 0.081 1 131 24 24 LEU CB C 42.082 0.076 1 132 24 24 LEU CG C 27.685 0.000 1 133 24 24 LEU N N 126.748 0.109 1 134 25 25 SER H H 7.457 0.000 1 135 25 25 SER HA H 4.016 0.005 1 136 25 25 SER HB2 H 3.708 0.000 2 137 25 25 SER HB3 H 3.708 0.000 2 138 25 25 SER C C 174.661 0.008 1 139 25 25 SER CA C 58.236 0.115 1 140 25 25 SER CB C 62.789 0.154 1 141 25 25 SER N N 108.983 0.076 1 142 26 26 THR H H 8.520 0.021 1 143 26 26 THR HA H 4.804 0.041 1 144 26 26 THR HB H 4.511 0.020 1 145 26 26 THR HG2 H 1.529 0.020 1 146 26 26 THR C C 174.169 0.052 1 147 26 26 THR CA C 62.055 0.080 1 148 26 26 THR CB C 68.937 0.000 1 149 26 26 THR CG2 C 23.064 0.000 1 150 26 26 THR N N 122.928 0.053 1 151 27 27 THR H H 8.348 0.000 1 152 27 27 THR HA H 5.562 0.018 1 153 27 27 THR HB H 4.142 0.020 1 154 27 27 THR HG2 H 1.045 0.020 1 155 27 27 THR C C 174.116 0.000 1 156 27 27 THR CA C 59.160 0.045 1 157 27 27 THR CB C 73.780 0.000 1 158 27 27 THR CG2 C 20.959 0.300 1 159 27 27 THR N N 115.143 0.164 1 160 28 28 PHE H H 8.864 0.000 1 161 28 28 PHE HA H 5.894 0.007 1 162 28 28 PHE HB2 H 3.180 0.020 2 163 28 28 PHE HB3 H 3.180 0.020 2 164 28 28 PHE C C 173.969 0.032 1 165 28 28 PHE CA C 56.978 0.041 1 166 28 28 PHE CB C 41.965 0.000 1 167 28 28 PHE N N 122.237 0.071 1 168 29 29 SER H H 9.006 0.037 1 169 29 29 SER HA H 5.630 0.014 1 170 29 29 SER C C 171.649 0.011 1 171 29 29 SER CA C 55.644 0.087 1 172 29 29 SER CB C 65.473 0.000 1 173 29 29 SER N N 122.240 0.050 1 174 30 30 ALA H H 8.967 0.002 1 175 30 30 ALA HA H 5.134 0.013 1 176 30 30 ALA HB H 1.272 0.008 1 177 30 30 ALA C C 174.569 0.007 1 178 30 30 ALA CA C 49.819 0.058 1 179 30 30 ALA CB C 23.529 0.029 1 180 30 30 ALA N N 125.446 0.136 1 181 31 31 SER H H 8.370 0.022 1 182 31 31 SER HA H 5.356 0.026 1 183 31 31 SER C C 173.308 0.014 1 184 31 31 SER CA C 55.730 0.091 1 185 31 31 SER CB C 65.174 0.300 1 186 31 31 SER N N 114.873 0.040 1 187 32 32 LEU H H 8.430 0.035 1 188 32 32 LEU HA H 5.234 0.017 1 189 32 32 LEU HD1 H 0.693 0.020 2 190 32 32 LEU C C 175.661 0.005 1 191 32 32 LEU CA C 53.305 0.070 1 192 32 32 LEU CB C 45.102 0.300 1 193 32 32 LEU N N 121.455 0.074 1 194 33 33 LEU H H 8.638 0.038 1 195 33 33 LEU HA H 4.527 0.021 1 196 33 33 LEU C C 174.070 0.000 1 197 33 33 LEU CA C 54.169 0.090 1 198 33 33 LEU N N 123.666 0.049 1 199 34 34 ARG H H 8.776 0.000 1 200 34 34 ARG HA H 4.089 0.013 1 201 34 34 ARG C C 174.896 0.000 1 202 34 34 ARG CA C 60.609 0.057 1 203 34 34 ARG CB C 32.403 0.000 1 204 34 34 ARG N N 127.938 0.148 1 205 40 40 GLY HA2 H 4.087 0.020 2 206 40 40 GLY HA3 H 3.566 0.020 2 207 40 40 GLY C C 173.587 0.300 1 208 40 40 GLY CA C 45.049 0.300 1 209 41 41 ILE H H 8.068 0.020 1 210 41 41 ILE HA H 4.125 0.020 1 211 41 41 ILE HB H 2.003 0.020 1 212 41 41 ILE HG2 H 0.821 0.020 1 213 41 41 ILE C C 175.688 0.300 1 214 41 41 ILE CA C 61.544 0.300 1 215 41 41 ILE CB C 38.248 0.300 1 216 41 41 ILE CG2 C 17.707 0.300 1 217 41 41 ILE N N 120.404 0.300 1 218 42 42 ALA H H 8.047 0.020 1 219 42 42 ALA HA H 4.354 0.020 1 220 42 42 ALA HB H 1.193 0.020 1 221 42 42 ALA C C 174.800 0.300 1 222 42 42 ALA CA C 51.189 0.300 1 223 42 42 ALA CB C 19.846 0.300 1 224 42 42 ALA N N 125.288 0.300 1 225 43 43 GLU HA H 4.818 0.020 1 226 43 43 GLU C C 175.251 0.000 1 227 43 43 GLU CA C 55.450 0.300 1 228 43 43 GLU N N 121.671 0.300 1 229 44 44 LEU HA H 4.570 0.020 1 230 44 44 LEU HB2 H 1.564 0.020 2 231 44 44 LEU HD1 H 0.690 0.020 2 232 44 44 LEU HD2 H 0.640 0.020 2 233 44 44 LEU C C 175.406 0.000 1 234 44 44 LEU CA C 52.700 0.300 1 235 44 44 LEU CB C 43.495 0.300 1 236 44 44 LEU CG C 26.403 0.300 1 237 44 44 LEU N N 125.012 0.300 1 238 45 45 ASN H H 10.500 0.020 1 239 45 45 ASN HA H 4.718 0.020 1 240 45 45 ASN HB2 H 2.820 0.020 2 241 45 45 ASN HB3 H 2.820 0.020 2 242 45 45 ASN C C 173.718 0.000 1 243 45 45 ASN CA C 52.972 0.300 1 244 45 45 ASN CB C 39.261 0.300 1 245 45 45 ASN N N 124.216 0.300 1 246 46 46 ASN H H 8.194 0.020 1 247 46 46 ASN HA H 4.651 0.020 1 248 46 46 ASN HB2 H 2.825 0.020 2 249 46 46 ASN HB3 H 2.825 0.020 2 250 46 46 ASN C C 175.393 0.000 1 251 46 46 ASN CA C 55.024 0.300 1 252 46 46 ASN CB C 39.890 0.300 1 253 46 46 ASN N N 119.800 0.300 1 254 47 47 VAL H H 8.135 0.020 1 255 47 47 VAL HA H 4.494 0.020 1 256 47 47 VAL HB H 2.362 0.020 1 257 47 47 VAL HG2 H 0.676 0.020 2 258 47 47 VAL C C 174.546 0.000 1 259 47 47 VAL CA C 62.150 0.300 1 260 47 47 VAL CB C 33.180 0.300 1 261 47 47 VAL CG1 C 20.957 0.300 2 262 47 47 VAL CG2 C 21.340 0.300 2 263 47 47 VAL N N 128.454 0.300 1 264 48 48 SER HA H 5.482 0.020 1 265 48 48 SER C C 174.771 0.000 1 266 48 48 SER CA C 55.500 0.300 1 267 48 48 SER CB C 62.955 0.300 1 268 49 49 GLY H H 8.018 0.020 1 269 49 49 GLY HA2 H 3.200 0.020 2 270 49 49 GLY HA3 H 4.900 0.020 2 271 49 49 GLY C C 170.570 0.000 1 272 49 49 GLY CA C 44.716 0.300 1 273 49 49 GLY N N 103.960 0.300 1 274 50 50 GLN H H 8.607 0.020 1 275 50 50 GLN HA H 4.956 0.020 1 276 50 50 GLN HB2 H 1.595 0.020 2 277 50 50 GLN HG2 H 1.851 0.020 2 278 50 50 GLN HG3 H 1.851 0.020 2 279 50 50 GLN C C 174.022 0.000 1 280 50 50 GLN CA C 53.803 0.300 1 281 50 50 GLN CB C 30.751 0.300 1 282 50 50 GLN CG C 34.350 0.300 1 283 50 50 GLN N N 123.700 0.300 1 284 51 51 TYR H H 9.640 0.020 1 285 51 51 TYR HA H 5.275 0.020 1 286 51 51 TYR HB2 H 2.670 0.020 2 287 51 51 TYR HB3 H 2.670 0.020 2 288 51 51 TYR C C 174.999 0.000 1 289 51 51 TYR CA C 55.793 0.300 1 290 51 51 TYR CB C 39.735 0.300 1 291 51 51 TYR N N 128.850 0.300 1 292 52 52 VAL H H 8.983 0.020 1 293 52 52 VAL HA H 5.347 0.020 1 294 52 52 VAL HB H 1.896 0.020 1 295 52 52 VAL HG1 H 0.751 0.020 2 296 52 52 VAL HG2 H 0.811 0.020 2 297 52 52 VAL C C 175.905 0.000 1 298 52 52 VAL CA C 61.260 0.300 1 299 52 52 VAL CB C 34.838 0.300 1 300 52 52 VAL CG1 C 20.323 0.300 2 301 52 52 VAL CG2 C 20.726 0.300 2 302 52 52 VAL N N 124.500 0.300 1 303 53 53 SER H H 10.294 0.020 1 304 53 53 SER HA H 5.570 0.020 1 305 53 53 SER C C 172.838 0.000 1 306 53 53 SER CA C 58.907 0.300 1 307 53 53 SER CB C 63.360 0.300 1 308 53 53 SER N N 128.855 0.300 1 309 54 54 VAL H H 8.864 0.020 1 310 54 54 VAL HA H 4.957 0.020 1 311 54 54 VAL HB H 2.083 0.020 1 312 54 54 VAL HG1 H 0.777 0.020 2 313 54 54 VAL HG2 H 0.822 0.020 2 314 54 54 VAL CA C 61.756 0.300 1 315 54 54 VAL CB C 35.268 0.300 1 316 54 54 VAL CG1 C 21.444 0.300 2 317 54 54 VAL CG2 C 21.349 0.300 2 318 54 54 VAL N N 124.200 0.300 1 319 55 55 TYR HA H 5.880 0.020 1 320 55 55 TYR CA C 55.900 0.300 1 321 55 55 TYR N N 123.100 0.300 1 322 57 57 ARG HA H 4.963 0.020 1 323 57 57 ARG HB2 H 1.767 0.020 2 324 57 57 ARG HB3 H 1.767 0.020 2 325 57 57 ARG CA C 50.134 0.300 1 326 57 57 ARG CB C 32.393 0.300 1 327 58 58 PRO HA H 4.704 0.020 1 328 58 58 PRO HB2 H 1.837 0.020 2 329 58 58 PRO HB3 H 2.145 0.020 2 330 58 58 PRO HG2 H 1.772 0.020 2 331 58 58 PRO HG3 H 2.053 0.020 2 332 58 58 PRO HD3 H 3.985 0.020 2 333 58 58 PRO CA C 63.300 0.300 1 334 58 58 PRO CB C 31.982 0.300 1 335 58 58 PRO CG C 27.381 0.300 1 336 58 58 PRO CD C 50.793 0.300 1 337 59 59 ALA H H 8.727 0.020 1 338 59 59 ALA HA H 4.160 0.020 1 339 59 59 ALA HB H 1.152 0.020 1 340 59 59 ALA CA C 50.500 0.300 1 341 59 59 ALA CB C 16.791 0.300 1 342 60 60 PRO HD2 H 3.422 0.020 2 343 60 60 PRO CD C 49.251 0.300 1 344 63 63 GLU HA H 4.910 0.020 1 345 63 63 GLU CA C 51.000 0.300 1 346 64 64 GLY HA2 H 3.480 0.020 2 347 64 64 GLY HA3 H 3.960 0.020 2 348 64 64 GLY C C 175.469 0.000 1 349 64 64 GLY CA C 46.700 0.300 1 350 64 64 GLY N N 101.300 0.300 1 351 65 65 CYS H H 8.080 0.020 1 352 65 65 CYS HA H 4.590 0.020 1 353 65 65 CYS C C 173.204 0.000 1 354 65 65 CYS CA C 54.861 0.300 1 355 65 65 CYS CB C 40.040 0.300 1 356 65 65 CYS N N 118.700 0.300 1 357 66 66 ALA H H 9.054 0.020 1 358 66 66 ALA HA H 4.550 0.020 1 359 66 66 ALA HB H 1.231 0.020 1 360 66 66 ALA C C 176.080 0.000 1 361 66 66 ALA CA C 50.800 0.300 1 362 66 66 ALA CB C 19.042 0.300 1 363 66 66 ALA N N 133.801 0.300 1 364 67 67 ASP H H 6.713 0.020 1 365 67 67 ASP HA H 4.443 0.020 1 366 67 67 ASP HB2 H 2.893 0.020 2 367 67 67 ASP HB3 H 2.678 0.020 2 368 67 67 ASP C C 177.513 0.300 1 369 67 67 ASP CA C 54.018 0.300 1 370 67 67 ASP CB C 42.389 0.300 1 371 67 67 ASP N N 119.346 0.300 1 372 68 68 ALA H H 9.125 0.020 1 373 68 68 ALA HA H 4.007 0.020 1 374 68 68 ALA HB H 1.319 0.020 1 375 68 68 ALA C C 178.250 0.300 1 376 68 68 ALA CA C 53.834 0.300 1 377 68 68 ALA CB C 18.329 0.300 1 378 68 68 ALA N N 131.979 0.300 1 379 69 69 CYS H H 9.044 0.020 1 380 69 69 CYS HA H 4.305 0.020 1 381 69 69 CYS HB2 H 2.169 0.020 2 382 69 69 CYS HB3 H 2.300 0.020 2 383 69 69 CYS C C 174.151 0.300 1 384 69 69 CYS CA C 54.081 0.300 1 385 69 69 CYS CB C 41.264 0.300 1 386 69 69 CYS N N 112.209 0.300 1 387 70 70 VAL H H 7.113 0.020 1 388 70 70 VAL HA H 3.750 0.020 1 389 70 70 VAL HB H 1.874 0.020 1 390 70 70 VAL HG1 H 0.624 0.020 2 391 70 70 VAL C C 174.722 0.300 1 392 70 70 VAL CA C 62.945 0.300 1 393 70 70 VAL CB C 31.310 0.300 1 394 70 70 VAL CG1 C 20.631 0.300 2 395 70 70 VAL N N 121.283 0.300 1 396 71 71 ILE H H 8.185 0.020 1 397 71 71 ILE HA H 4.077 0.020 1 398 71 71 ILE C C 174.880 0.300 1 399 71 71 ILE CA C 60.530 0.300 1 400 71 71 ILE CB C 38.939 0.300 1 401 71 71 ILE N N 128.902 0.300 1 402 72 72 MET H H 8.500 0.020 1 403 72 72 MET HA H 4.130 0.020 1 404 72 72 MET HB2 H 2.017 0.020 2 405 72 72 MET C C 173.852 0.000 1 406 72 72 MET CA C 55.446 0.300 1 407 72 72 MET CB C 31.650 0.300 1 408 72 72 MET N N 123.100 0.300 1 409 73 73 PRO HA H 4.414 0.020 1 410 73 73 PRO HB2 H 1.593 0.020 2 411 73 73 PRO HB3 H 2.258 0.020 2 412 73 73 PRO HG2 H 1.777 0.020 2 413 73 73 PRO HD2 H 3.366 0.020 2 414 73 73 PRO HD3 H 3.522 0.020 2 415 73 73 PRO C C 174.308 0.000 1 416 73 73 PRO CA C 61.814 0.300 1 417 73 73 PRO CB C 32.091 0.300 1 418 73 73 PRO CG C 27.443 0.300 1 419 73 73 PRO CD C 49.349 0.300 1 420 74 74 ASN H H 8.238 0.020 1 421 74 74 ASN HA H 5.102 0.020 1 422 74 74 ASN HB2 H 2.225 0.020 2 423 74 74 ASN HB3 H 2.433 0.020 2 424 74 74 ASN C C 175.725 0.300 1 425 74 74 ASN CA C 52.192 0.300 1 426 74 74 ASN CB C 40.721 0.300 1 427 74 74 ASN N N 114.694 0.300 1 428 75 75 GLU H H 9.072 0.020 1 429 75 75 GLU HA H 4.707 0.020 1 430 75 75 GLU HB2 H 1.550 0.020 2 431 75 75 GLU HB3 H 2.271 0.020 2 432 75 75 GLU HG2 H 1.930 0.020 2 433 75 75 GLU HG3 H 2.316 0.020 2 434 75 75 GLU C C 173.708 0.300 1 435 75 75 GLU CA C 53.433 0.300 1 436 75 75 GLU CB C 31.794 0.300 1 437 75 75 GLU CG C 34.508 0.300 1 438 75 75 GLU N N 119.183 0.300 1 439 76 76 ASN H H 8.783 0.020 1 440 76 76 ASN HA H 5.092 0.020 1 441 76 76 ASN HB2 H 2.338 0.020 2 442 76 76 ASN HB3 H 2.514 0.020 2 443 76 76 ASN C C 175.537 0.300 1 444 76 76 ASN CA C 52.393 0.300 1 445 76 76 ASN CB C 38.817 0.300 1 446 76 76 ASN N N 120.185 0.300 1 447 77 77 GLN H H 9.048 0.020 1 448 77 77 GLN HA H 4.881 0.020 1 449 77 77 GLN HB2 H 1.635 0.020 2 450 77 77 GLN HB3 H 1.635 0.020 2 451 77 77 GLN HG2 H 2.140 0.020 2 452 77 77 GLN HG3 H 2.319 0.020 2 453 77 77 GLN C C 175.834 0.300 1 454 77 77 GLN CA C 55.433 0.300 1 455 77 77 GLN CB C 29.053 0.300 1 456 77 77 GLN CG C 33.876 0.300 1 457 77 77 GLN N N 125.411 0.300 1 458 78 78 SER H H 9.001 0.020 1 459 78 78 SER HA H 5.650 0.020 1 460 78 78 SER HB2 H 3.662 0.020 2 461 78 78 SER HB3 H 3.662 0.020 2 462 78 78 SER C C 172.781 0.300 1 463 78 78 SER CA C 56.308 0.300 1 464 78 78 SER CB C 66.176 0.300 1 465 78 78 SER N N 116.857 0.300 1 466 79 79 ILE H H 8.853 0.020 1 467 79 79 ILE HA H 4.980 0.020 1 468 79 79 ILE HB H 1.310 0.020 1 469 79 79 ILE HG12 H 0.799 0.020 2 470 79 79 ILE HG13 H 1.624 0.020 2 471 79 79 ILE HG2 H -0.467 0.020 1 472 79 79 ILE HD1 H 0.847 0.020 1 473 79 79 ILE C C 173.938 0.000 1 474 79 79 ILE CA C 60.283 0.300 1 475 79 79 ILE CB C 41.715 0.300 1 476 79 79 ILE CG1 C 27.161 0.300 1 477 79 79 ILE CG2 C 14.290 0.300 1 478 79 79 ILE CD1 C 14.263 0.300 1 479 79 79 ILE N N 122.548 0.300 1 480 80 80 ARG H H 8.926 0.020 1 481 80 80 ARG HA H 5.686 0.020 1 482 80 80 ARG HB2 H 1.706 0.020 2 483 80 80 ARG HB3 H 1.706 0.020 2 484 80 80 ARG C C 175.325 0.000 1 485 80 80 ARG CA C 53.517 0.300 1 486 80 80 ARG CB C 33.839 0.300 1 487 80 80 ARG N N 126.720 0.300 1 488 81 81 THR H H 10.002 0.020 1 489 81 81 THR HA H 6.000 0.020 1 490 81 81 THR HB H 3.966 0.020 1 491 81 81 THR HG2 H 1.165 0.020 1 492 81 81 THR C C 173.510 0.000 1 493 81 81 THR CA C 61.812 0.300 1 494 81 81 THR CB C 73.570 0.300 1 495 81 81 THR CG2 C 22.666 0.300 1 496 81 81 THR N N 125.138 0.300 1 497 82 82 VAL H H 9.674 0.020 1 498 82 82 VAL HA H 5.460 0.020 1 499 82 82 VAL HB H 1.809 0.020 1 500 82 82 VAL HG1 H 0.719 0.020 2 501 82 82 VAL HG2 H 0.662 0.020 2 502 82 82 VAL C C 176.163 0.000 1 503 82 82 VAL CA C 60.117 0.300 1 504 82 82 VAL CB C 33.873 0.300 1 505 82 82 VAL CG1 C 20.428 0.300 2 506 82 82 VAL CG2 C 20.214 0.300 2 507 82 82 VAL N N 127.585 0.300 1 508 83 83 ILE H H 9.275 0.020 1 509 83 83 ILE HA H 4.305 0.020 1 510 83 83 ILE HB H 1.243 0.020 1 511 83 83 ILE HG12 H 0.086 0.020 2 512 83 83 ILE HG13 H 0.258 0.020 2 513 83 83 ILE HG2 H 0.287 0.020 1 514 83 83 ILE HD1 H -1.190 0.020 1 515 83 83 ILE C C 174.724 0.000 1 516 83 83 ILE CA C 61.075 0.300 1 517 83 83 ILE CB C 39.822 0.300 1 518 83 83 ILE CG1 C 27.507 0.300 1 519 83 83 ILE CG2 C 16.427 0.300 1 520 83 83 ILE CD1 C 10.800 0.300 1 521 83 83 ILE N N 130.860 0.300 1 522 84 84 SER H H 9.218 0.020 1 523 84 84 SER HA H 5.790 0.020 1 524 84 84 SER HB2 H 3.846 0.020 2 525 84 84 SER HB3 H 3.846 0.020 2 526 84 84 SER C C 172.412 0.300 1 527 84 84 SER CA C 55.954 0.300 1 528 84 84 SER CB C 64.825 0.300 1 529 84 84 SER N N 121.744 0.300 1 530 85 85 GLY H H 7.971 0.020 1 531 85 85 GLY HA2 H 4.350 0.020 2 532 85 85 GLY HA3 H 4.025 0.020 2 533 85 85 GLY C C 173.776 0.300 1 534 85 85 GLY CA C 45.387 0.300 1 535 85 85 GLY N N 111.809 0.300 1 536 86 86 SER H H 10.564 0.020 1 537 86 86 SER HA H 4.580 0.020 1 538 86 86 SER HB2 H 4.071 0.020 2 539 86 86 SER HB3 H 4.071 0.020 2 540 86 86 SER C C 175.577 0.300 1 541 86 86 SER CA C 59.368 0.300 1 542 86 86 SER CB C 64.277 0.300 1 543 86 86 SER N N 121.677 0.300 1 544 87 87 ALA H H 9.039 0.020 1 545 87 87 ALA HA H 4.140 0.020 1 546 87 87 ALA HB H 1.445 0.020 1 547 87 87 ALA C C 181.599 0.300 1 548 87 87 ALA CA C 53.421 0.300 1 549 87 87 ALA CB C 18.716 0.300 1 550 87 87 ALA N N 122.956 0.300 1 551 88 88 GLU H H 9.510 0.020 1 552 88 88 GLU HA H 3.878 0.020 1 553 88 88 GLU HB2 H 1.589 0.020 2 554 88 88 GLU HB3 H 2.137 0.020 2 555 88 88 GLU HG2 H 2.299 0.020 2 556 88 88 GLU HG3 H 2.740 0.020 2 557 88 88 GLU C C 178.325 0.300 1 558 88 88 GLU CA C 61.954 0.300 1 559 88 88 GLU CB C 27.504 0.300 1 560 88 88 GLU CG C 38.761 0.300 1 561 88 88 GLU N N 119.079 0.300 1 562 89 89 ASN H H 7.619 0.020 1 563 89 89 ASN HA H 5.250 0.020 1 564 89 89 ASN HB2 H 2.952 0.020 2 565 89 89 ASN HB3 H 2.952 0.020 2 566 89 89 ASN C C 174.798 0.300 1 567 89 89 ASN CA C 51.497 0.300 1 568 89 89 ASN CB C 37.566 0.300 1 569 89 89 ASN N N 117.277 0.300 1 570 90 90 LEU H H 7.261 0.020 1 571 90 90 LEU HA H 4.000 0.020 1 572 90 90 LEU HB2 H 1.692 0.020 2 573 90 90 LEU HB3 H 1.955 0.020 2 574 90 90 LEU HD1 H 0.705 0.020 2 575 90 90 LEU HD2 H 0.765 0.020 2 576 90 90 LEU C C 177.208 0.300 1 577 90 90 LEU CA C 58.008 0.300 1 578 90 90 LEU CB C 41.942 0.300 1 579 90 90 LEU CG C 26.563 0.300 1 580 90 90 LEU CD1 C 25.806 0.300 2 581 90 90 LEU N N 121.317 0.300 1 582 91 91 ALA H H 8.702 0.020 1 583 91 91 ALA HA H 3.969 0.020 1 584 91 91 ALA HB H 1.353 0.020 1 585 91 91 ALA C C 182.108 0.300 1 586 91 91 ALA CA C 56.132 0.300 1 587 91 91 ALA CB C 17.763 0.300 1 588 91 91 ALA N N 118.018 0.300 1 589 92 92 THR H H 7.416 0.020 1 590 92 92 THR HA H 4.155 0.020 1 591 92 92 THR HB H 4.030 0.020 1 592 92 92 THR HG2 H 1.104 0.020 1 593 92 92 THR C C 177.317 0.300 1 594 92 92 THR CA C 63.542 0.300 1 595 92 92 THR CB C 69.216 0.300 1 596 92 92 THR CG2 C 22.714 0.300 1 597 92 92 THR N N 105.741 0.300 1 598 93 93 LEU H H 8.138 0.020 1 599 93 93 LEU HA H 4.020 0.020 1 600 93 93 LEU HB2 H 1.693 0.020 2 601 93 93 LEU HB3 H 1.902 0.020 2 602 93 93 LEU HD1 H 0.816 0.020 2 603 93 93 LEU C C 180.064 0.300 1 604 93 93 LEU CA C 57.915 0.300 1 605 93 93 LEU CB C 41.786 0.300 1 606 93 93 LEU CG C 26.442 0.300 1 607 93 93 LEU CD1 C 26.630 0.300 2 608 93 93 LEU N N 129.127 0.300 1 609 94 94 LYS H H 8.942 0.020 1 610 94 94 LYS HA H 4.264 0.020 1 611 94 94 LYS HB2 H 1.857 0.020 2 612 94 94 LYS HB3 H 1.857 0.020 2 613 94 94 LYS HG2 H 1.326 0.020 2 614 94 94 LYS HG3 H 1.456 0.020 2 615 94 94 LYS C C 180.318 0.300 1 616 94 94 LYS CA C 60.900 0.300 1 617 94 94 LYS CB C 32.343 0.300 1 618 94 94 LYS CG C 26.630 0.300 1 619 94 94 LYS N N 117.604 0.300 1 620 95 95 ALA H H 7.030 0.020 1 621 95 95 ALA HA H 4.232 0.020 1 622 95 95 ALA HB H 1.459 0.020 1 623 95 95 ALA C C 181.157 0.300 1 624 95 95 ALA CA C 55.099 0.300 1 625 95 95 ALA CB C 17.063 0.300 1 626 95 95 ALA N N 123.464 0.300 1 627 96 96 GLU H H 8.615 0.020 1 628 96 96 GLU HA H 3.950 0.020 1 629 96 96 GLU HB2 H 1.866 0.020 2 630 96 96 GLU HB3 H 1.962 0.020 2 631 96 96 GLU HG2 H 2.200 0.020 2 632 96 96 GLU HG3 H 2.200 0.020 2 633 96 96 GLU C C 180.126 0.300 1 634 96 96 GLU CA C 58.196 0.300 1 635 96 96 GLU CB C 29.179 0.300 1 636 96 96 GLU CG C 35.538 0.300 1 637 96 96 GLU N N 121.201 0.300 1 638 97 97 TRP H H 8.637 0.020 1 639 97 97 TRP HA H 4.800 0.020 1 640 97 97 TRP HB2 H 3.207 0.020 2 641 97 97 TRP HB3 H 3.492 0.020 2 642 97 97 TRP HE1 H 11.020 0.020 1 643 97 97 TRP HE3 H 7.870 0.020 1 644 97 97 TRP HZ2 H 8.024 0.020 1 645 97 97 TRP C C 176.447 0.300 1 646 97 97 TRP CA C 59.361 0.300 1 647 97 97 TRP CB C 30.506 0.300 1 648 97 97 TRP N N 124.071 0.300 1 649 97 97 TRP NE1 N 128.400 0.300 1 650 98 98 GLU H H 7.822 0.020 1 651 98 98 GLU HA H 3.545 0.020 1 652 98 98 GLU HB2 H 1.939 0.020 2 653 98 98 GLU HB3 H 2.070 0.020 2 654 98 98 GLU HG2 H 2.236 0.020 2 655 98 98 GLU HG3 H 2.236 0.020 2 656 98 98 GLU C C 179.628 0.300 1 657 98 98 GLU CA C 59.279 0.300 1 658 98 98 GLU CB C 28.895 0.300 1 659 98 98 GLU CG C 35.115 0.300 1 660 98 98 GLU N N 117.240 0.300 1 661 99 99 THR H H 7.866 0.020 1 662 99 99 THR HA H 3.480 0.020 1 663 99 99 THR HB H 4.054 0.020 1 664 99 99 THR HG2 H 0.876 0.020 1 665 99 99 THR C C 174.072 0.300 1 666 99 99 THR CA C 66.897 0.300 1 667 99 99 THR CB C 68.636 0.300 1 668 99 99 THR CG2 C 22.458 0.300 1 669 99 99 THR N N 117.281 0.300 1 670 100 100 HIS H H 8.929 0.020 1 671 100 100 HIS HA H 4.406 0.020 1 672 100 100 HIS HB2 H 3.201 0.020 2 673 100 100 HIS HB3 H 3.201 0.020 2 674 100 100 HIS C C 176.775 0.000 1 675 100 100 HIS CA C 60.198 0.300 1 676 100 100 HIS CB C 27.974 0.300 1 677 100 100 HIS N N 123.838 0.300 1 678 101 101 LYS H H 7.895 0.020 1 679 101 101 LYS HA H 3.386 0.020 1 680 101 101 LYS HB2 H 1.119 0.020 2 681 101 101 LYS C C 177.226 0.000 1 682 101 101 LYS CA C 61.047 0.300 1 683 101 101 LYS CB C 31.740 0.300 1 684 101 101 LYS CG C 24.036 0.300 1 685 101 101 LYS N N 115.130 0.300 1 686 102 102 ARG H H 6.825 0.020 1 687 102 102 ARG HA H 3.807 0.020 1 688 102 102 ARG HB2 H 1.643 0.020 2 689 102 102 ARG HB3 H 1.643 0.020 2 690 102 102 ARG HG2 H 1.324 0.020 2 691 102 102 ARG HG3 H 1.529 0.020 2 692 102 102 ARG HD2 H 2.642 0.020 2 693 102 102 ARG HD3 H 2.903 0.020 2 694 102 102 ARG CA C 58.928 0.300 1 695 102 102 ARG CB C 29.656 0.300 1 696 102 102 ARG CG C 25.481 0.300 1 697 102 102 ARG CD C 43.736 0.300 1 698 102 102 ARG N N 116.155 0.300 1 699 103 103 ASN H H 8.083 0.020 1 700 103 103 ASN HA H 3.957 0.020 1 701 103 103 ASN HB2 H 0.785 0.020 2 702 103 103 ASN HB3 H 1.688 0.020 2 703 103 103 ASN C C 176.466 0.000 1 704 103 103 ASN CA C 55.341 0.300 1 705 103 103 ASN CB C 37.119 0.300 1 706 103 103 ASN N N 119.031 0.300 1 707 104 104 VAL H H 8.357 0.020 1 708 104 104 VAL HA H 2.895 0.020 1 709 104 104 VAL HB H 1.649 0.020 1 710 104 104 VAL HG1 H -0.801 0.020 2 711 104 104 VAL HG2 H 0.093 0.020 2 712 104 104 VAL C C 178.929 0.000 1 713 104 104 VAL CA C 66.865 0.300 1 714 104 104 VAL CB C 30.758 0.300 1 715 104 104 VAL CG1 C 20.360 0.300 2 716 104 104 VAL CG2 C 21.723 0.300 2 717 104 104 VAL N N 119.871 0.300 1 718 105 105 ASP H H 9.184 0.020 1 719 105 105 ASP HA H 4.354 0.020 1 720 105 105 ASP HB2 H 2.563 0.020 2 721 105 105 ASP HB3 H 3.130 0.020 2 722 105 105 ASP C C 179.094 0.000 1 723 105 105 ASP CA C 57.349 0.300 1 724 105 105 ASP CB C 39.017 0.300 1 725 105 105 ASP N N 121.448 0.300 1 726 106 106 THR H H 8.298 0.020 1 727 106 106 THR HA H 4.197 0.020 1 728 106 106 THR HB H 4.190 0.020 1 729 106 106 THR HG1 H 5.886 0.020 1 730 106 106 THR HG2 H 0.922 0.020 1 731 106 106 THR C C 175.301 0.000 1 732 106 106 THR CA C 66.459 0.300 1 733 106 106 THR CB C 67.915 0.300 1 734 106 106 THR CG2 C 22.768 0.300 1 735 106 106 THR N N 118.241 0.300 1 736 107 107 LEU H H 6.974 0.020 1 737 107 107 LEU HA H 4.303 0.020 1 738 107 107 LEU HB2 H 1.524 0.020 2 739 107 107 LEU HB3 H 1.724 0.020 2 740 107 107 LEU HG H 1.734 0.020 1 741 107 107 LEU HD1 H 0.848 0.020 2 742 107 107 LEU HD2 H 0.724 0.020 2 743 107 107 LEU C C 176.368 0.000 1 744 107 107 LEU CA C 57.108 0.300 1 745 107 107 LEU CB C 42.467 0.300 1 746 107 107 LEU CG C 26.453 0.300 1 747 107 107 LEU CD1 C 22.065 0.300 2 748 107 107 LEU CD2 C 22.626 0.300 2 749 107 107 LEU N N 117.347 0.300 1 750 108 108 PHE H H 9.181 0.020 1 751 108 108 PHE HA H 4.320 0.020 1 752 108 108 PHE HB2 H 2.334 0.020 2 753 108 108 PHE HB3 H 2.689 0.020 2 754 108 108 PHE C C 174.623 0.300 1 755 108 108 PHE CA C 59.540 0.300 1 756 108 108 PHE CB C 40.683 0.300 1 757 108 108 PHE N N 117.385 0.300 1 758 109 109 ALA H H 8.117 0.020 1 759 109 109 ALA HA H 3.962 0.020 1 760 109 109 ALA HB H 1.607 0.020 1 761 109 109 ALA C C 179.373 0.300 1 762 109 109 ALA CA C 55.242 0.300 1 763 109 109 ALA CB C 19.074 0.300 1 764 109 109 ALA N N 121.977 0.300 1 765 110 110 SER H H 8.394 0.020 1 766 110 110 SER HA H 4.483 0.020 1 767 110 110 SER HB2 H 3.773 0.020 2 768 110 110 SER HB3 H 3.773 0.020 2 769 110 110 SER C C 174.637 0.300 1 770 110 110 SER CA C 57.899 0.300 1 771 110 110 SER CB C 63.168 0.300 1 772 110 110 SER N N 110.017 0.300 1 773 111 111 GLY H H 6.009 0.020 1 774 111 111 GLY HA2 H 3.746 0.020 2 775 111 111 GLY HA3 H 4.403 0.020 2 776 111 111 GLY C C 173.891 0.300 1 777 111 111 GLY CA C 44.346 0.300 1 778 111 111 GLY N N 108.165 0.300 1 779 112 112 ASN H H 8.982 0.020 1 780 112 112 ASN HA H 5.050 0.020 1 781 112 112 ASN HB2 H 2.595 0.020 2 782 112 112 ASN HB3 H 3.138 0.020 2 783 112 112 ASN C C 177.548 0.300 1 784 112 112 ASN CA C 52.600 0.300 1 785 112 112 ASN CB C 39.205 0.300 1 786 112 112 ASN N N 115.632 0.300 1 787 113 113 ALA H H 8.769 0.020 1 788 113 113 ALA HA H 4.626 0.020 1 789 113 113 ALA HB H 1.470 0.020 1 790 113 113 ALA C C 181.289 0.300 1 791 113 113 ALA CA C 56.032 0.300 1 792 113 113 ALA CB C 19.051 0.300 1 793 113 113 ALA N N 127.068 0.300 1 794 114 114 GLY H H 10.094 0.020 1 795 114 114 GLY HA2 H 4.056 0.020 2 796 114 114 GLY HA3 H 3.693 0.020 2 797 114 114 GLY C C 173.879 0.300 1 798 114 114 GLY CA C 46.069 0.300 1 799 114 114 GLY N N 107.290 0.300 1 800 115 115 LEU H H 7.293 0.020 1 801 115 115 LEU HA H 4.541 0.020 1 802 115 115 LEU HB2 H 1.919 0.020 2 803 115 115 LEU HB3 H 2.297 0.020 2 804 115 115 LEU HG H 1.508 0.020 1 805 115 115 LEU HD2 H 0.849 0.020 2 806 115 115 LEU C C 175.837 0.300 1 807 115 115 LEU CA C 53.908 0.300 1 808 115 115 LEU CB C 43.265 0.300 1 809 115 115 LEU CG C 26.047 0.300 1 810 115 115 LEU CD2 C 26.018 0.300 2 811 115 115 LEU N N 113.975 0.300 1 812 116 116 GLY H H 7.668 0.020 1 813 116 116 GLY HA2 H 3.149 0.020 2 814 116 116 GLY HA3 H 4.290 0.020 2 815 116 116 GLY C C 172.837 0.300 1 816 116 116 GLY CA C 44.502 0.300 1 817 116 116 GLY N N 101.326 0.300 1 818 117 117 PHE H H 7.428 0.020 1 819 117 117 PHE HA H 4.772 0.020 1 820 117 117 PHE HB2 H 2.850 0.020 2 821 117 117 PHE HB3 H 2.850 0.020 2 822 117 117 PHE C C 175.239 0.300 1 823 117 117 PHE CA C 56.965 0.300 1 824 117 117 PHE CB C 40.821 0.300 1 825 117 117 PHE N N 118.506 0.300 1 826 118 118 LEU H H 8.849 0.020 1 827 118 118 LEU HA H 4.560 0.020 1 828 118 118 LEU HB2 H 1.746 0.020 2 829 118 118 LEU HB3 H 2.528 0.020 2 830 118 118 LEU HG H 1.524 0.020 1 831 118 118 LEU C C 175.934 0.300 1 832 118 118 LEU CA C 53.319 0.300 1 833 118 118 LEU CB C 44.067 0.300 1 834 118 118 LEU CG C 26.192 0.300 1 835 118 118 LEU N N 123.885 0.300 1 836 119 119 ASP H H 7.517 0.020 1 837 119 119 ASP HA H 5.143 0.020 1 838 119 119 ASP HB2 H 2.639 0.020 2 839 119 119 ASP HB3 H 2.953 0.020 2 840 119 119 ASP C C 174.762 0.000 1 841 119 119 ASP CA C 49.951 0.300 1 842 119 119 ASP CB C 42.210 0.300 1 843 119 119 ASP N N 121.952 0.300 1 844 120 120 PRO HA H 4.473 0.020 1 845 120 120 PRO HB2 H 1.958 0.020 2 846 120 120 PRO HB3 H 2.131 0.020 2 847 120 120 PRO HG2 H 1.916 0.020 2 848 120 120 PRO HG3 H 1.916 0.020 2 849 120 120 PRO HD2 H 4.010 0.020 2 850 120 120 PRO HD3 H 4.010 0.020 2 851 120 120 PRO C C 177.695 0.300 1 852 120 120 PRO CA C 64.340 0.300 1 853 120 120 PRO CB C 31.713 0.300 1 854 120 120 PRO CG C 26.637 0.300 1 855 120 120 PRO CD C 50.437 0.300 1 856 120 120 PRO N N 134.368 0.300 1 857 121 121 THR H H 8.493 0.020 1 858 121 121 THR HA H 4.486 0.020 1 859 121 121 THR HB H 4.392 0.020 1 860 121 121 THR HG2 H 1.130 0.020 1 861 121 121 THR C C 174.486 0.300 1 862 121 121 THR CA C 61.416 0.300 1 863 121 121 THR CB C 69.359 0.300 1 864 121 121 THR CG2 C 21.786 0.300 1 865 121 121 THR N N 110.510 0.300 1 866 122 122 ALA H H 7.321 0.020 1 867 122 122 ALA HA H 3.911 0.020 1 868 122 122 ALA HB H 1.230 0.020 1 869 122 122 ALA C C 177.048 0.300 1 870 122 122 ALA CA C 52.605 0.300 1 871 122 122 ALA CB C 19.971 0.300 1 872 122 122 ALA N N 125.340 0.300 1 873 123 123 ALA H H 8.337 0.020 1 874 123 123 ALA HA H 4.414 0.020 1 875 123 123 ALA HB H 1.136 0.020 1 876 123 123 ALA C C 175.135 0.300 1 877 123 123 ALA CA C 51.452 0.300 1 878 123 123 ALA CB C 16.515 0.300 1 879 123 123 ALA N N 125.575 0.300 1 880 124 124 ILE H H 7.750 0.020 1 881 124 124 ILE HA H 3.477 0.020 1 882 124 124 ILE HB H 0.555 0.020 1 883 124 124 ILE HG12 H 0.288 0.020 2 884 124 124 ILE HG13 H -0.404 0.020 2 885 124 124 ILE HG2 H -0.031 0.020 1 886 124 124 ILE HD1 H -0.293 0.020 1 887 124 124 ILE C C 176.324 0.300 1 888 124 124 ILE CA C 57.246 0.300 1 889 124 124 ILE CB C 36.333 0.300 1 890 124 124 ILE CG1 C 23.990 0.300 1 891 124 124 ILE CG2 C 16.503 0.300 1 892 124 124 ILE CD1 C 7.754 0.300 1 893 124 124 ILE N N 128.584 0.300 1 894 125 125 VAL H H 8.094 0.020 1 895 125 125 VAL HA H 4.970 0.020 1 896 125 125 VAL HB H 1.934 0.020 1 897 125 125 VAL HG1 H 0.347 0.020 2 898 125 125 VAL HG2 H 0.434 0.020 2 899 125 125 VAL C C 174.119 0.300 1 900 125 125 VAL CA C 58.623 0.300 1 901 125 125 VAL CB C 35.108 0.300 1 902 125 125 VAL CG2 C 20.680 0.300 2 903 125 125 VAL N N 118.490 0.300 1 904 126 126 SER H H 8.618 0.020 1 905 126 126 SER HA H 4.705 0.020 1 906 126 126 SER HB2 H 3.634 0.020 2 907 126 126 SER HB3 H 3.634 0.020 2 908 126 126 SER C C 174.450 0.000 1 909 126 126 SER CA C 54.757 0.300 1 910 126 126 SER CB C 63.360 0.300 1 911 126 126 SER N N 113.054 0.300 1 912 127 127 SER H H 8.045 0.020 1 913 127 127 SER HA H 3.939 0.020 1 914 127 127 SER HB2 H 3.953 0.020 2 915 127 127 SER HB3 H 3.953 0.020 2 916 127 127 SER C C 176.764 0.000 1 917 127 127 SER CA C 59.624 0.300 1 918 127 127 SER CB C 61.944 0.300 1 919 127 127 SER N N 119.049 0.300 1 stop_ save_