data_19851 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the protein YP_001712342.1 from Acinetobacter baumannii ; _BMRB_accession_number 19851 _BMRB_flat_file_name bmr19851.str _Entry_type original _Submission_date 2014-03-14 _Accession_date 2014-03-14 _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 Proudfoot Andrew . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 642 "13C chemical shifts" 362 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-22 original author . stop_ _Original_release_date 2014-04-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the protein YP_002937094.1 from Eubacterium rectale' _Citation_status 'in preparation' _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 Proudfoot Andrew . . 2 Wuthrich Kurt . . 3 Serrano Pedro . . 4 Geralt Michael . . 5 Dutta Samit K. . stop_ _Journal_abbreviation 'Not known' _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 'Unknown protein YP_001712342.1 from Acinetobacter baumannii' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 12156.859 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; GTDFGTTNNFVSPNLQLKQN VLPPTPKNIPLPAFGQRIIG WGTGAEGARQRLENIQPADV SMIKKQGTTLEMITAWQDFY EQEQQRNENNPTAKYRARLM KKIADLW ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 THR 3 ASP 4 PHE 5 GLY 6 THR 7 THR 8 ASN 9 ASN 10 PHE 11 VAL 12 SER 13 PRO 14 ASN 15 LEU 16 GLN 17 LEU 18 LYS 19 GLN 20 ASN 21 VAL 22 LEU 23 PRO 24 PRO 25 THR 26 PRO 27 LYS 28 ASN 29 ILE 30 PRO 31 LEU 32 PRO 33 ALA 34 PHE 35 GLY 36 GLN 37 ARG 38 ILE 39 ILE 40 GLY 41 TRP 42 GLY 43 THR 44 GLY 45 ALA 46 GLU 47 GLY 48 ALA 49 ARG 50 GLN 51 ARG 52 LEU 53 GLU 54 ASN 55 ILE 56 GLN 57 PRO 58 ALA 59 ASP 60 VAL 61 SER 62 MET 63 ILE 64 LYS 65 LYS 66 GLN 67 GLY 68 THR 69 THR 70 LEU 71 GLU 72 MET 73 ILE 74 THR 75 ALA 76 TRP 77 GLN 78 ASP 79 PHE 80 TYR 81 GLU 82 GLN 83 GLU 84 GLN 85 GLN 86 ARG 87 ASN 88 GLU 89 ASN 90 ASN 91 PRO 92 THR 93 ALA 94 LYS 95 TYR 96 ARG 97 ALA 98 ARG 99 LEU 100 MET 101 LYS 102 LYS 103 ILE 104 ALA 105 ASP 106 LEU 107 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MMB "Nmr Structure Of The Protein Yp_001712342.1 From Acinetobacter Baumannii" 100.00 107 100.00 100.00 2.23e-71 DBJ BAN88776 "hypothetical protein AB237_2861 [Acinetobacter baumannii NCGM 237]" 100.00 125 99.07 99.07 1.31e-70 DBJ BAP67935 "hypothetical protein IOMTU433_3177 [Acinetobacter baumannii]" 100.00 125 98.13 98.13 5.57e-70 EMBL CAM87951 "conserved hypothetical protein [Acinetobacter baumannii AYE]" 100.00 125 99.07 99.07 1.31e-70 EMBL CAP02179 "conserved hypothetical protein [Acinetobacter baumannii SDF]" 100.00 125 97.20 98.13 1.04e-69 EMBL CDG77613 "hypothetical protein ABICBIBUN_03294 [Acinetobacter baumannii 107m]" 100.00 125 99.07 99.07 1.31e-70 EMBL CQR69588 "FIG00351013: hypothetical protein [Acinetobacter baumannii]" 100.00 125 99.07 99.07 1.31e-70 EMBL CQR89098 "FIG00351013: hypothetical protein [Acinetobacter baumannii]" 100.00 125 99.07 99.07 1.31e-70 GB ABS89932 "hypothetical protein A1S_3507 [Acinetobacter baumannii ATCC 17978]" 100.00 125 99.07 99.07 1.31e-70 GB ACJ40142 "hypothetical protein AB57_0723 [Acinetobacter baumannii AB0057]" 100.00 125 99.07 99.07 1.31e-70 GB ACJ58428 "hypothetical protein ABBFA_002942 [Acinetobacter baumannii AB307-0294]" 100.00 125 99.07 99.07 1.31e-70 GB ADX02293 "Putative uncharacterized protein [Acinetobacter baumannii 1656-2]" 100.00 125 99.07 99.07 1.31e-70 GB ADX91089 "hypothetical protein ABTW07_0652 [Acinetobacter baumannii TCDC-AB0715]" 100.00 125 99.07 99.07 1.31e-70 REF WP_000266118 "hypothetical protein [Acinetobacter baumannii]" 100.00 125 97.20 97.20 1.81e-69 REF WP_000266120 "hypothetical protein [Acinetobacter baumannii]" 100.00 125 98.13 98.13 5.57e-70 REF WP_000266121 "hypothetical protein [Acinetobacter baumannii]" 100.00 125 98.13 98.13 6.78e-70 REF WP_000266122 "hypothetical protein [Acinetobacter baumannii]" 100.00 125 98.13 99.07 2.25e-70 REF WP_000266123 "MULTISPECIES: hypothetical protein [Acinetobacter calcoaceticus/baumannii complex]" 100.00 125 99.07 99.07 1.31e-70 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 'Acinetobacter baumannii' 470 Bacteria . Acinetobacter baumannii 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 'recombinant technology' . Escherichia coli . Pspeedet 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 $entity 1.2 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Guntert P.' . . stop_ loop_ _Task 'chemical shift assignment' collection processing refinement stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_Opalp _Saveframe_category software _Name Opalp _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' refinement stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_MDDNMR _Saveframe_category software _Name MDDNMR _Version . loop_ _Vendor _Address _Electronic_address 'Maxim Mayzel, Vladislav Orekhov' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance601 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_Avance800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_APSY_4D-HACANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 4D-HACANH' _Sample_label $sample_1 save_ save_APSY_5D-CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-CBCACONH' _Sample_label $sample_1 save_ save_APSY_5D-HACACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-HACACONH' _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' 0.220 . M pH 6.0 . 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 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' 'APSY 4D-HACANH' 'APSY 5D-CBCACONH' 'APSY 5D-HACACONH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 3 3 ASP H H 8.326 0.023 1 2 3 3 ASP HA H 4.499 0.023 1 3 3 3 ASP HB2 H 2.455 0.023 2 4 3 3 ASP HB3 H 2.455 0.023 2 5 3 3 ASP CA C 51.355 0.148 1 6 3 3 ASP CB C 38.736 0.148 1 7 3 3 ASP N N 122.895 0.117 1 8 4 4 PHE H H 8.265 0.023 1 9 4 4 PHE HA H 4.503 0.023 1 10 4 4 PHE HB2 H 3.118 0.023 2 11 4 4 PHE HB3 H 2.935 0.023 2 12 4 4 PHE HD1 H 7.249 0.023 3 13 4 4 PHE HD2 H 7.249 0.023 3 14 4 4 PHE CA C 55.469 0.148 1 15 4 4 PHE CB C 36.655 0.148 1 16 4 4 PHE CD1 C 128.911 0.148 1 17 4 4 PHE CD2 C 128.911 0.148 1 18 4 4 PHE N N 121.355 0.117 1 19 5 5 GLY H H 8.349 0.023 1 20 5 5 GLY HA2 H 3.847 0.023 2 21 5 5 GLY HA3 H 3.885 0.023 2 22 5 5 GLY CA C 42.896 0.148 1 23 5 5 GLY N N 110.191 0.117 1 24 6 6 THR H H 7.968 0.023 1 25 6 6 THR HA H 4.265 0.023 1 26 6 6 THR HB H 4.182 0.023 1 27 6 6 THR HG2 H 1.113 0.023 1 28 6 6 THR CA C 59.242 0.148 1 29 6 6 THR CB C 67.162 0.148 1 30 6 6 THR CG2 C 19.205 0.148 1 31 6 6 THR N N 113.126 0.117 1 32 7 7 THR H H 8.106 0.023 1 33 7 7 THR HA H 4.345 0.023 1 34 7 7 THR HB H 4.188 0.023 1 35 7 7 THR HG2 H 1.113 0.023 1 36 7 7 THR CA C 59.138 0.148 1 37 7 7 THR CB C 67.101 0.148 1 38 7 7 THR CG2 C 18.947 0.148 1 39 7 7 THR N N 115.781 0.117 1 40 8 8 ASN H H 8.349 0.023 1 41 8 8 ASN HA H 4.565 0.023 1 42 8 8 ASN HB2 H 2.653 0.023 2 43 8 8 ASN CA C 50.496 0.148 1 44 8 8 ASN CB C 36.561 0.148 1 45 8 8 ASN N N 120.804 0.117 1 46 9 9 ASN H H 8.233 0.023 1 47 9 9 ASN HA H 4.556 0.023 1 48 9 9 ASN HB2 H 2.552 0.023 2 49 9 9 ASN HB3 H 2.626 0.023 2 50 9 9 ASN CA C 50.507 0.148 1 51 9 9 ASN CB C 36.281 0.148 1 52 9 9 ASN N N 119.053 0.117 1 53 10 10 PHE H H 8.068 0.023 1 54 10 10 PHE HA H 4.507 0.023 1 55 10 10 PHE HB2 H 2.945 0.023 2 56 10 10 PHE HB3 H 3.004 0.023 2 57 10 10 PHE HD1 H 7.129 0.023 3 58 10 10 PHE HD2 H 7.129 0.023 3 59 10 10 PHE CA C 55.142 0.148 1 60 10 10 PHE CB C 36.800 0.148 1 61 10 10 PHE CD2 C 129.037 0.148 3 62 10 10 PHE N N 120.473 0.117 1 63 11 11 VAL H H 7.869 0.023 1 64 11 11 VAL HA H 3.972 0.023 1 65 11 11 VAL HB H 1.856 0.023 1 66 11 11 VAL HG1 H 0.790 0.023 1 67 11 11 VAL HG2 H 0.778 0.023 1 68 11 11 VAL CA C 59.148 0.148 1 69 11 11 VAL CB C 30.496 0.148 1 70 11 11 VAL CG1 C 18.029 0.148 2 71 11 11 VAL CG2 C 18.525 0.148 2 72 11 11 VAL N N 122.806 0.117 1 73 12 12 SER H H 8.250 0.023 1 74 12 12 SER HA H 4.557 0.023 1 75 12 12 SER HB2 H 3.775 0.023 2 76 12 12 SER HB3 H 3.775 0.023 2 77 12 12 SER CA C 53.586 0.148 1 78 12 12 SER CB C 60.789 0.148 1 79 12 12 SER N N 120.860 0.117 1 80 13 13 PRO HA H 4.319 0.023 1 81 13 13 PRO HB2 H 2.199 0.023 2 82 13 13 PRO HB3 H 1.826 0.023 2 83 13 13 PRO HG2 H 1.940 0.023 2 84 13 13 PRO HG3 H 1.940 0.023 2 85 13 13 PRO HD2 H 3.708 0.023 2 86 13 13 PRO HD3 H 3.745 0.023 2 87 13 13 PRO CA C 60.905 0.148 1 88 13 13 PRO CB C 29.546 0.148 1 89 13 13 PRO CG C 24.685 0.148 1 90 13 13 PRO CD C 48.164 0.148 1 91 14 14 ASN H H 8.284 0.023 1 92 14 14 ASN HA H 4.554 0.023 1 93 14 14 ASN HB2 H 2.640 0.023 2 94 14 14 ASN HB3 H 2.753 0.023 2 95 14 14 ASN CA C 50.722 0.148 1 96 14 14 ASN CB C 35.961 0.148 1 97 14 14 ASN N N 117.629 0.117 1 98 15 15 LEU H H 8.041 0.023 1 99 15 15 LEU HA H 4.209 0.023 1 100 15 15 LEU HB2 H 1.505 0.023 2 101 15 15 LEU HB3 H 1.505 0.023 2 102 15 15 LEU HG H 1.504 0.023 1 103 15 15 LEU HD1 H 0.769 0.023 1 104 15 15 LEU HD2 H 0.769 0.023 1 105 15 15 LEU CA C 52.663 0.148 1 106 15 15 LEU CB C 39.600 0.148 1 107 15 15 LEU CG C 24.423 0.148 1 108 15 15 LEU CD1 C 20.849 0.148 2 109 15 15 LEU CD2 C 20.886 0.148 2 110 15 15 LEU N N 122.501 0.117 1 111 16 16 GLN H H 8.146 0.023 1 112 16 16 GLN HA H 4.183 0.023 1 113 16 16 GLN HB2 H 1.890 0.023 2 114 16 16 GLN HB3 H 1.995 0.023 2 115 16 16 GLN CA C 53.244 0.148 1 116 16 16 GLN CB C 26.527 0.148 1 117 16 16 GLN N N 120.254 0.117 1 118 17 17 LEU H H 7.976 0.023 1 119 17 17 LEU HA H 4.217 0.023 1 120 17 17 LEU HB2 H 1.547 0.023 2 121 17 17 LEU HB3 H 1.471 0.023 2 122 17 17 LEU HD2 H 0.832 0.023 1 123 17 17 LEU CA C 52.481 0.148 1 124 17 17 LEU CB C 39.694 0.148 1 125 17 17 LEU CD2 C 22.462 0.148 2 126 17 17 LEU N N 122.662 0.117 1 127 18 18 LYS H H 8.169 0.023 1 128 18 18 LYS HA H 4.187 0.023 1 129 18 18 LYS HB2 H 1.717 0.023 2 130 18 18 LYS HB3 H 1.652 0.023 2 131 18 18 LYS HG2 H 1.344 0.023 2 132 18 18 LYS HG3 H 1.295 0.023 2 133 18 18 LYS CA C 53.535 0.148 1 134 18 18 LYS CB C 30.348 0.148 1 135 18 18 LYS CG C 22.198 0.148 1 136 18 18 LYS N N 121.948 0.117 1 137 19 19 GLN H H 8.272 0.023 1 138 19 19 GLN HA H 4.203 0.023 1 139 19 19 GLN HB2 H 1.866 0.023 2 140 19 19 GLN HB3 H 1.970 0.023 2 141 19 19 GLN HG2 H 2.248 0.023 2 142 19 19 GLN HG3 H 2.248 0.023 2 143 19 19 GLN HE21 H 6.760 0.023 2 144 19 19 GLN HE22 H 7.447 0.023 2 145 19 19 GLN CA C 53.093 0.148 1 146 19 19 GLN CB C 27.149 0.148 1 147 19 19 GLN CG C 31.241 0.148 1 148 19 19 GLN N N 121.169 0.117 1 149 19 19 GLN NE2 N 112.354 0.117 1 150 20 20 ASN H H 8.444 0.023 1 151 20 20 ASN HA H 4.608 0.023 1 152 20 20 ASN HB2 H 2.719 0.023 2 153 20 20 ASN HB3 H 2.625 0.023 2 154 20 20 ASN HD21 H 7.533 0.023 2 155 20 20 ASN HD22 H 6.752 0.023 2 156 20 20 ASN CA C 50.577 0.148 1 157 20 20 ASN CB C 36.198 0.148 1 158 20 20 ASN N N 120.273 0.117 1 159 20 20 ASN ND2 N 112.640 0.117 1 160 21 21 VAL H H 7.904 0.023 1 161 21 21 VAL HA H 3.973 0.023 1 162 21 21 VAL HB H 1.916 0.023 1 163 21 21 VAL HG1 H 0.759 0.023 1 164 21 21 VAL HG2 H 0.769 0.023 1 165 21 21 VAL CA C 59.283 0.148 1 166 21 21 VAL CB C 30.205 0.148 1 167 21 21 VAL CG1 C 18.628 0.148 2 168 21 21 VAL CG2 C 17.863 0.148 2 169 21 21 VAL N N 120.158 0.117 1 170 22 22 LEU H H 7.995 0.023 1 171 22 22 LEU HA H 4.015 0.023 1 172 22 22 LEU HB2 H 1.404 0.023 2 173 22 22 LEU HB3 H 1.196 0.023 2 174 22 22 LEU HG H 1.501 0.023 1 175 22 22 LEU HD1 H 0.890 0.023 1 176 22 22 LEU HD2 H 0.689 0.023 1 177 22 22 LEU CA C 50.011 0.148 1 178 22 22 LEU CB C 39.095 0.148 1 179 22 22 LEU CG C 24.640 0.148 1 180 22 22 LEU CD1 C 23.212 0.148 2 181 22 22 LEU CD2 C 21.219 0.148 2 182 22 22 LEU N N 126.721 0.117 1 183 23 23 PRO HA H 4.109 0.023 1 184 23 23 PRO HB2 H -0.185 0.023 2 185 23 23 PRO HB3 H 1.378 0.023 2 186 23 23 PRO HG2 H -0.112 0.023 2 187 23 23 PRO HG3 H 0.853 0.023 2 188 23 23 PRO HD2 H 2.555 0.023 2 189 23 23 PRO HD3 H 1.268 0.023 2 190 23 23 PRO CA C 58.095 0.148 1 191 23 23 PRO CB C 25.815 0.148 1 192 23 23 PRO CG C 24.857 0.148 1 193 23 23 PRO CD C 46.676 0.148 1 194 24 24 PRO HA H 4.408 0.023 1 195 24 24 PRO HB2 H 2.222 0.023 2 196 24 24 PRO HB3 H 2.222 0.023 2 197 24 24 PRO HG2 H 1.836 0.023 2 198 24 24 PRO HG3 H 1.728 0.023 2 199 24 24 PRO HD2 H 3.477 0.023 2 200 24 24 PRO HD3 H 3.086 0.023 2 201 24 24 PRO CA C 59.735 0.148 1 202 24 24 PRO CB C 30.229 0.148 1 203 24 24 PRO CG C 24.800 0.148 1 204 24 24 PRO CD C 47.271 0.148 1 205 25 25 THR H H 7.769 0.023 1 206 25 25 THR HA H 4.376 0.023 1 207 25 25 THR HB H 3.693 0.023 1 208 25 25 THR HG2 H 0.739 0.023 1 209 25 25 THR CA C 54.848 0.148 1 210 25 25 THR CB C 65.639 0.148 1 211 25 25 THR CG2 C 20.184 0.148 1 212 25 25 THR N N 107.451 0.117 1 213 26 26 PRO HA H 4.200 0.023 1 214 26 26 PRO HB2 H 2.118 0.023 2 215 26 26 PRO HB3 H 1.844 0.023 2 216 26 26 PRO HG2 H 2.022 0.023 2 217 26 26 PRO HG3 H 1.858 0.023 2 218 26 26 PRO HD2 H 3.379 0.023 2 219 26 26 PRO HD3 H 3.064 0.023 2 220 26 26 PRO CA C 60.850 0.148 1 221 26 26 PRO CB C 28.721 0.148 1 222 26 26 PRO CG C 26.038 0.148 1 223 26 26 PRO CD C 48.757 0.148 1 224 27 27 LYS H H 9.020 0.023 1 225 27 27 LYS HA H 3.793 0.023 1 226 27 27 LYS HB2 H 1.816 0.023 2 227 27 27 LYS HB3 H 1.864 0.023 2 228 27 27 LYS HG2 H 1.355 0.023 2 229 27 27 LYS HG3 H 1.308 0.023 2 230 27 27 LYS HD2 H 1.612 0.023 2 231 27 27 LYS HD3 H 1.612 0.023 2 232 27 27 LYS HE2 H 2.918 0.023 2 233 27 27 LYS HE3 H 2.918 0.023 2 234 27 27 LYS CA C 54.826 0.148 1 235 27 27 LYS CB C 27.915 0.148 1 236 27 27 LYS CG C 22.766 0.148 1 237 27 27 LYS CD C 26.633 0.148 1 238 27 27 LYS CE C 39.698 0.148 1 239 27 27 LYS N N 120.618 0.117 1 240 28 28 ASN H H 8.160 0.023 1 241 28 28 ASN HA H 4.217 0.023 1 242 28 28 ASN HB2 H 2.935 0.023 2 243 28 28 ASN HB3 H 2.735 0.023 2 244 28 28 ASN HD21 H 7.505 0.023 2 245 28 28 ASN HD22 H 6.821 0.023 2 246 28 28 ASN CA C 51.505 0.148 1 247 28 28 ASN CB C 34.951 0.148 1 248 28 28 ASN N N 112.892 0.117 1 249 28 28 ASN ND2 N 113.233 0.117 1 250 29 29 ILE H H 7.285 0.023 1 251 29 29 ILE HA H 4.379 0.023 1 252 29 29 ILE HB H 1.923 0.023 1 253 29 29 ILE HG12 H 1.319 0.023 2 254 29 29 ILE HG13 H 1.376 0.023 2 255 29 29 ILE HG2 H 0.937 0.023 1 256 29 29 ILE HD1 H 0.775 0.023 1 257 29 29 ILE CA C 57.403 0.148 1 258 29 29 ILE CB C 34.655 0.148 1 259 29 29 ILE CG1 C 22.688 0.148 1 260 29 29 ILE CG2 C 14.531 0.148 1 261 29 29 ILE CD1 C 11.096 0.148 1 262 29 29 ILE N N 117.111 0.117 1 263 30 30 PRO HA H 4.426 0.023 1 264 30 30 PRO HB2 H 1.941 0.023 2 265 30 30 PRO HB3 H 2.449 0.023 2 266 30 30 PRO HG2 H 1.996 0.023 2 267 30 30 PRO HG3 H 1.996 0.023 2 268 30 30 PRO HD2 H 3.494 0.023 2 269 30 30 PRO HD3 H 3.872 0.023 2 270 30 30 PRO CA C 60.016 0.148 1 271 30 30 PRO CB C 30.892 0.148 1 272 30 30 PRO CG C 25.460 0.148 1 273 30 30 PRO CD C 48.314 0.148 1 274 31 31 LEU H H 8.796 0.023 1 275 31 31 LEU HA H 4.178 0.023 1 276 31 31 LEU HB2 H 1.780 0.023 2 277 31 31 LEU HB3 H 1.998 0.023 2 278 31 31 LEU HG H 1.831 0.023 1 279 31 31 LEU HD1 H 1.056 0.023 1 280 31 31 LEU HD2 H 1.030 0.023 1 281 31 31 LEU CA C 57.424 0.148 1 282 31 31 LEU CB C 37.034 0.148 1 283 31 31 LEU CG C 25.446 0.148 1 284 31 31 LEU CD1 C 22.624 0.148 2 285 31 31 LEU CD2 C 22.053 0.148 2 286 31 31 LEU N N 122.508 0.117 1 287 32 32 PRO HA H 4.477 0.023 1 288 32 32 PRO HB2 H 2.319 0.023 2 289 32 32 PRO HB3 H 1.818 0.023 2 290 32 32 PRO HG2 H 2.074 0.023 2 291 32 32 PRO HG3 H 1.993 0.023 2 292 32 32 PRO HD2 H 3.849 0.023 2 293 32 32 PRO HD3 H 3.617 0.023 2 294 32 32 PRO CA C 63.487 0.148 1 295 32 32 PRO CB C 28.054 0.148 1 296 32 32 PRO CG C 26.004 0.148 1 297 32 32 PRO CD C 47.324 0.148 1 298 33 33 ALA H H 6.783 0.023 1 299 33 33 ALA HA H 4.105 0.023 1 300 33 33 ALA HB H 1.401 0.023 1 301 33 33 ALA CA C 51.872 0.148 1 302 33 33 ALA CB C 16.025 0.148 1 303 33 33 ALA N N 118.864 0.117 1 304 34 34 PHE H H 8.187 0.023 1 305 34 34 PHE HA H 3.936 0.023 1 306 34 34 PHE HB2 H 2.828 0.023 2 307 34 34 PHE HB3 H 2.828 0.023 2 308 34 34 PHE HD1 H 6.429 0.023 3 309 34 34 PHE HD2 H 6.346 0.023 3 310 34 34 PHE HE1 H 6.573 0.023 3 311 34 34 PHE HE2 H 6.573 0.023 3 312 34 34 PHE CA C 57.377 0.148 1 313 34 34 PHE CB C 36.789 0.148 1 314 34 34 PHE CD1 C 128.179 0.148 3 315 34 34 PHE CD2 C 128.190 0.148 3 316 34 34 PHE CE1 C 125.759 0.148 3 317 34 34 PHE CZ C 128.174 0.148 1 318 34 34 PHE N N 119.400 0.117 1 319 35 35 GLY H H 8.720 0.023 1 320 35 35 GLY HA2 H 1.336 0.023 2 321 35 35 GLY HA3 H 2.853 0.023 2 322 35 35 GLY CA C 43.276 0.148 1 323 35 35 GLY N N 104.919 0.117 1 324 36 36 GLN H H 7.955 0.023 1 325 36 36 GLN HA H 3.945 0.023 1 326 36 36 GLN HB2 H 1.994 0.023 2 327 36 36 GLN HB3 H 1.929 0.023 2 328 36 36 GLN HG2 H 2.314 0.023 2 329 36 36 GLN HG3 H 2.413 0.023 2 330 36 36 GLN HE21 H 6.924 0.023 2 331 36 36 GLN HE22 H 7.433 0.023 2 332 36 36 GLN CA C 55.346 0.148 1 333 36 36 GLN CB C 26.736 0.148 1 334 36 36 GLN CG C 31.734 0.148 1 335 36 36 GLN N N 117.042 0.117 1 336 36 36 GLN NE2 N 112.837 0.117 1 337 37 37 ARG H H 7.996 0.023 1 338 37 37 ARG HA H 4.207 0.023 1 339 37 37 ARG HB2 H 1.811 0.023 2 340 37 37 ARG HB3 H 1.811 0.023 2 341 37 37 ARG HG2 H 1.442 0.023 2 342 37 37 ARG HG3 H 1.549 0.023 2 343 37 37 ARG HD2 H 3.053 0.023 2 344 37 37 ARG HD3 H 3.053 0.023 2 345 37 37 ARG CA C 54.545 0.148 1 346 37 37 ARG CB C 28.249 0.148 1 347 37 37 ARG CG C 24.879 0.148 1 348 37 37 ARG CD C 40.795 0.148 1 349 37 37 ARG N N 115.249 0.117 1 350 38 38 ILE H H 6.767 0.023 1 351 38 38 ILE HA H 3.877 0.023 1 352 38 38 ILE HB H 2.031 0.023 1 353 38 38 ILE HG12 H 1.380 0.023 2 354 38 38 ILE HG13 H 1.017 0.023 2 355 38 38 ILE HG2 H 0.681 0.023 1 356 38 38 ILE HD1 H 0.802 0.023 1 357 38 38 ILE CA C 60.262 0.148 1 358 38 38 ILE CB C 33.914 0.148 1 359 38 38 ILE CG1 C 25.390 0.148 1 360 38 38 ILE CG2 C 15.204 0.148 1 361 38 38 ILE CD1 C 10.009 0.148 1 362 38 38 ILE N N 116.353 0.117 1 363 39 39 ILE H H 7.475 0.023 1 364 39 39 ILE HA H 3.266 0.023 1 365 39 39 ILE HB H 1.055 0.023 1 366 39 39 ILE HG12 H -0.223 0.023 2 367 39 39 ILE HG13 H -0.223 0.023 2 368 39 39 ILE HG2 H 0.565 0.023 1 369 39 39 ILE HD1 H 0.113 0.023 1 370 39 39 ILE CA C 57.919 0.148 1 371 39 39 ILE CB C 31.159 0.148 1 372 39 39 ILE CG1 C 22.768 0.148 1 373 39 39 ILE CG2 C 16.362 0.148 1 374 39 39 ILE CD1 C 5.541 0.148 1 375 39 39 ILE N N 115.762 0.117 1 376 40 40 GLY H H 6.846 0.023 1 377 40 40 GLY HA2 H 3.649 0.023 2 378 40 40 GLY HA3 H 3.760 0.023 2 379 40 40 GLY CA C 44.289 0.148 1 380 40 40 GLY N N 107.007 0.117 1 381 41 41 TRP H H 7.572 0.023 1 382 41 41 TRP HA H 4.232 0.023 1 383 41 41 TRP HB2 H 2.641 0.023 2 384 41 41 TRP HB3 H 3.182 0.023 2 385 41 41 TRP HD1 H 7.335 0.023 1 386 41 41 TRP HE1 H 10.321 0.023 1 387 41 41 TRP HE3 H 7.060 0.023 1 388 41 41 TRP HZ2 H 7.165 0.023 1 389 41 41 TRP HZ3 H 6.852 0.023 1 390 41 41 TRP HH2 H 6.766 0.023 1 391 41 41 TRP CA C 52.560 0.148 1 392 41 41 TRP CB C 25.451 0.148 1 393 41 41 TRP CD1 C 122.981 0.148 1 394 41 41 TRP CE3 C 116.292 0.148 1 395 41 41 TRP CZ2 C 111.782 0.148 1 396 41 41 TRP CZ3 C 118.009 0.148 1 397 41 41 TRP CH2 C 121.977 0.148 1 398 41 41 TRP N N 114.542 0.117 1 399 41 41 TRP NE1 N 132.409 0.117 1 400 42 42 GLY H H 8.375 0.023 1 401 42 42 GLY HA2 H 3.676 0.023 2 402 42 42 GLY HA3 H 3.801 0.023 2 403 42 42 GLY CA C 44.292 0.148 1 404 42 42 GLY N N 110.315 0.117 1 405 43 43 THR H H 8.545 0.023 1 406 43 43 THR HA H 4.391 0.023 1 407 43 43 THR HB H 3.918 0.023 1 408 43 43 THR HG2 H 1.096 0.023 1 409 43 43 THR CA C 58.707 0.148 1 410 43 43 THR CB C 67.765 0.148 1 411 43 43 THR CG2 C 18.906 0.148 1 412 43 43 THR N N 116.314 0.117 1 413 44 44 GLY H H 8.564 0.023 1 414 44 44 GLY HA2 H 3.862 0.023 2 415 44 44 GLY HA3 H 4.011 0.023 2 416 44 44 GLY CA C 42.359 0.148 1 417 44 44 GLY N N 111.838 0.117 1 418 45 45 ALA H H 8.796 0.023 1 419 45 45 ALA HA H 3.799 0.023 1 420 45 45 ALA HB H 1.361 0.023 1 421 45 45 ALA CA C 53.441 0.148 1 422 45 45 ALA CB C 16.055 0.148 1 423 45 45 ALA N N 126.720 0.117 1 424 46 46 GLU H H 8.852 0.023 1 425 46 46 GLU HA H 3.853 0.023 1 426 46 46 GLU HB2 H 1.860 0.023 2 427 46 46 GLU HB3 H 1.963 0.023 2 428 46 46 GLU HG2 H 2.253 0.023 2 429 46 46 GLU HG3 H 2.184 0.023 2 430 46 46 GLU CA C 56.315 0.148 1 431 46 46 GLU CB C 26.280 0.148 1 432 46 46 GLU CG C 33.568 0.148 1 433 46 46 GLU N N 116.146 0.117 1 434 47 47 GLY H H 7.606 0.023 1 435 47 47 GLY HA2 H 3.685 0.023 2 436 47 47 GLY HA3 H 3.791 0.023 2 437 47 47 GLY CA C 45.137 0.148 1 438 47 47 GLY N N 106.444 0.117 1 439 48 48 ALA H H 7.088 0.023 1 440 48 48 ALA HA H 3.920 0.023 1 441 48 48 ALA HB H 1.252 0.023 1 442 48 48 ALA CA C 52.505 0.148 1 443 48 48 ALA CB C 16.520 0.148 1 444 48 48 ALA N N 124.019 0.117 1 445 49 49 ARG H H 8.287 0.023 1 446 49 49 ARG HA H 3.392 0.023 1 447 49 49 ARG HB2 H 1.352 0.023 2 448 49 49 ARG HB3 H 0.524 0.023 2 449 49 49 ARG HG2 H 1.022 0.023 2 450 49 49 ARG HG3 H 1.121 0.023 2 451 49 49 ARG HD2 H 2.548 0.023 2 452 49 49 ARG HD3 H 2.849 0.023 2 453 49 49 ARG CA C 57.220 0.148 1 454 49 49 ARG CB C 27.075 0.148 1 455 49 49 ARG CG C 24.531 0.148 1 456 49 49 ARG CD C 40.463 0.148 1 457 49 49 ARG N N 119.400 0.117 1 458 50 50 GLN H H 8.126 0.023 1 459 50 50 GLN HA H 3.814 0.023 1 460 50 50 GLN HB2 H 1.967 0.023 2 461 50 50 GLN HB3 H 1.935 0.023 2 462 50 50 GLN HG2 H 2.392 0.023 2 463 50 50 GLN HG3 H 2.238 0.023 2 464 50 50 GLN HE21 H 7.487 0.023 2 465 50 50 GLN HE22 H 6.660 0.023 2 466 50 50 GLN CA C 56.308 0.148 1 467 50 50 GLN CB C 25.617 0.148 1 468 50 50 GLN CG C 31.614 0.148 1 469 50 50 GLN N N 116.877 0.117 1 470 50 50 GLN NE2 N 112.967 0.117 1 471 51 51 ARG H H 7.431 0.023 1 472 51 51 ARG HA H 4.025 0.023 1 473 51 51 ARG HB2 H 1.960 0.023 2 474 51 51 ARG HB3 H 1.960 0.023 2 475 51 51 ARG HG2 H 1.111 0.023 2 476 51 51 ARG HG3 H 1.585 0.023 2 477 51 51 ARG HD2 H 3.582 0.023 2 478 51 51 ARG HD3 H 2.982 0.023 2 479 51 51 ARG CA C 54.105 0.148 1 480 51 51 ARG CB C 27.622 0.148 1 481 51 51 ARG CG C 25.067 0.148 1 482 51 51 ARG CD C 41.055 0.148 1 483 51 51 ARG N N 119.277 0.117 1 484 52 52 LEU H H 8.252 0.023 1 485 52 52 LEU HA H 3.857 0.023 1 486 52 52 LEU HB2 H 2.243 0.023 2 487 52 52 LEU HB3 H 1.441 0.023 2 488 52 52 LEU HG H 1.591 0.023 1 489 52 52 LEU HD1 H 1.021 0.023 1 490 52 52 LEU HD2 H 0.837 0.023 1 491 52 52 LEU CA C 55.656 0.148 1 492 52 52 LEU CB C 39.710 0.148 1 493 52 52 LEU CG C 24.549 0.148 1 494 52 52 LEU CD1 C 24.554 0.148 2 495 52 52 LEU CD2 C 21.430 0.148 2 496 52 52 LEU N N 119.687 0.117 1 497 53 53 GLU H H 7.732 0.023 1 498 53 53 GLU HA H 3.997 0.023 1 499 53 53 GLU HB2 H 1.918 0.023 2 500 53 53 GLU HB3 H 1.969 0.023 2 501 53 53 GLU HG2 H 2.192 0.023 2 502 53 53 GLU HG3 H 2.379 0.023 2 503 53 53 GLU CA C 55.478 0.148 1 504 53 53 GLU CB C 27.372 0.148 1 505 53 53 GLU CG C 33.976 0.148 1 506 53 53 GLU N N 114.968 0.117 1 507 54 54 ASN H H 7.635 0.023 1 508 54 54 ASN HA H 4.801 0.023 1 509 54 54 ASN HB2 H 2.666 0.023 2 510 54 54 ASN HB3 H 2.837 0.023 2 511 54 54 ASN HD21 H 6.970 0.023 2 512 54 54 ASN HD22 H 7.479 0.023 2 513 54 54 ASN CA C 50.797 0.148 1 514 54 54 ASN CB C 38.143 0.148 1 515 54 54 ASN N N 114.649 0.117 1 516 54 54 ASN ND2 N 112.953 0.117 1 517 55 55 ILE H H 8.115 0.023 1 518 55 55 ILE HA H 4.016 0.023 1 519 55 55 ILE HB H 1.892 0.023 1 520 55 55 ILE HG12 H 1.523 0.023 2 521 55 55 ILE HG13 H 1.152 0.023 2 522 55 55 ILE HG2 H 0.679 0.023 1 523 55 55 ILE HD1 H 0.762 0.023 1 524 55 55 ILE CA C 61.076 0.148 1 525 55 55 ILE CB C 35.546 0.148 1 526 55 55 ILE CG1 C 28.120 0.148 1 527 55 55 ILE CG2 C 11.797 0.148 1 528 55 55 ILE CD1 C 13.278 0.148 1 529 55 55 ILE N N 124.024 0.117 1 530 56 56 GLN H H 9.039 0.023 1 531 56 56 GLN HA H 4.882 0.023 1 532 56 56 GLN HB2 H 2.431 0.023 2 533 56 56 GLN HB3 H 1.759 0.023 2 534 56 56 GLN HG2 H 2.450 0.023 2 535 56 56 GLN HG3 H 2.578 0.023 2 536 56 56 GLN HE21 H 7.229 0.023 2 537 56 56 GLN HE22 H 6.787 0.023 2 538 56 56 GLN CA C 50.392 0.148 1 539 56 56 GLN CB C 28.064 0.148 1 540 56 56 GLN CG C 30.502 0.148 1 541 56 56 GLN N N 125.430 0.117 1 542 56 56 GLN NE2 N 113.610 0.117 1 543 57 57 PRO HA H 4.062 0.023 1 544 57 57 PRO HB2 H 2.462 0.023 2 545 57 57 PRO HB3 H 1.926 0.023 2 546 57 57 PRO HG2 H 2.262 0.023 2 547 57 57 PRO HG3 H 2.262 0.023 2 548 57 57 PRO HD2 H 3.916 0.023 2 549 57 57 PRO HD3 H 3.810 0.023 2 550 57 57 PRO CA C 64.368 0.148 1 551 57 57 PRO CB C 29.165 0.148 1 552 57 57 PRO CG C 25.768 0.148 1 553 57 57 PRO CD C 47.789 0.148 1 554 58 58 ALA H H 8.669 0.023 1 555 58 58 ALA HA H 4.053 0.023 1 556 58 58 ALA HB H 1.331 0.023 1 557 58 58 ALA CA C 52.619 0.148 1 558 58 58 ALA CB C 15.943 0.148 1 559 58 58 ALA N N 118.399 0.117 1 560 59 59 ASP H H 7.616 0.023 1 561 59 59 ASP HA H 4.386 0.023 1 562 59 59 ASP HB2 H 2.536 0.023 2 563 59 59 ASP HB3 H 3.101 0.023 2 564 59 59 ASP CA C 54.366 0.148 1 565 59 59 ASP CB C 39.365 0.148 1 566 59 59 ASP N N 116.481 0.117 1 567 60 60 VAL H H 7.398 0.023 1 568 60 60 VAL HA H 3.452 0.023 1 569 60 60 VAL HB H 2.201 0.023 1 570 60 60 VAL HG1 H 0.757 0.023 1 571 60 60 VAL HG2 H 1.014 0.023 1 572 60 60 VAL CA C 64.085 0.148 1 573 60 60 VAL CB C 28.588 0.148 1 574 60 60 VAL CG1 C 19.688 0.148 2 575 60 60 VAL CG2 C 21.722 0.148 2 576 60 60 VAL N N 121.094 0.117 1 577 61 61 SER H H 7.997 0.023 1 578 61 61 SER HA H 3.830 0.023 1 579 61 61 SER HB2 H 3.856 0.023 2 580 61 61 SER HB3 H 3.856 0.023 2 581 61 61 SER CA C 56.262 0.148 1 582 61 61 SER CB C 59.500 0.148 1 583 61 61 SER N N 115.365 0.117 1 584 62 62 MET H H 7.209 0.023 1 585 62 62 MET HA H 4.212 0.023 1 586 62 62 MET HB2 H 2.193 0.023 2 587 62 62 MET HB3 H 2.193 0.023 2 588 62 62 MET HG2 H 2.585 0.023 2 589 62 62 MET HG3 H 2.620 0.023 2 590 62 62 MET HE H 2.002 0.023 1 591 62 62 MET CA C 55.436 0.148 1 592 62 62 MET CB C 28.841 0.148 1 593 62 62 MET CG C 29.599 0.148 1 594 62 62 MET CE C 14.368 0.148 1 595 62 62 MET N N 120.082 0.117 1 596 63 63 ILE H H 7.769 0.023 1 597 63 63 ILE HA H 3.483 0.023 1 598 63 63 ILE HB H 2.100 0.023 1 599 63 63 ILE HG12 H 0.869 0.023 2 600 63 63 ILE HG13 H 1.781 0.023 2 601 63 63 ILE HG2 H 0.936 0.023 1 602 63 63 ILE HD1 H 0.772 0.023 1 603 63 63 ILE CA C 63.695 0.148 1 604 63 63 ILE CB C 36.059 0.148 1 605 63 63 ILE CG1 C 27.129 0.148 1 606 63 63 ILE CG2 C 13.721 0.148 1 607 63 63 ILE CD1 C 11.377 0.148 1 608 63 63 ILE N N 122.971 0.117 1 609 64 64 LYS H H 8.005 0.023 1 610 64 64 LYS HA H 4.180 0.023 1 611 64 64 LYS HB2 H 1.640 0.023 2 612 64 64 LYS HB3 H 1.581 0.023 2 613 64 64 LYS HG2 H 0.544 0.023 2 614 64 64 LYS HG3 H 0.707 0.023 2 615 64 64 LYS HD2 H 1.054 0.023 2 616 64 64 LYS HD3 H 0.932 0.023 2 617 64 64 LYS CA C 57.002 0.148 1 618 64 64 LYS CB C 30.631 0.148 1 619 64 64 LYS CG C 22.675 0.148 1 620 64 64 LYS CD C 27.480 0.148 1 621 64 64 LYS N N 121.331 0.117 1 622 65 65 LYS H H 7.779 0.023 1 623 65 65 LYS HA H 4.045 0.023 1 624 65 65 LYS HB2 H 1.936 0.023 2 625 65 65 LYS HB3 H 1.963 0.023 2 626 65 65 LYS HG2 H 1.549 0.023 2 627 65 65 LYS HG3 H 1.428 0.023 2 628 65 65 LYS HD2 H 1.596 0.023 2 629 65 65 LYS HD3 H 1.596 0.023 2 630 65 65 LYS HE2 H 2.871 0.023 2 631 65 65 LYS HE3 H 2.871 0.023 2 632 65 65 LYS CA C 56.036 0.148 1 633 65 65 LYS CB C 29.811 0.148 1 634 65 65 LYS CG C 22.941 0.148 1 635 65 65 LYS CD C 26.705 0.148 1 636 65 65 LYS CE C 39.549 0.148 1 637 65 65 LYS N N 120.266 0.117 1 638 66 66 GLN H H 7.385 0.023 1 639 66 66 GLN HA H 4.312 0.023 1 640 66 66 GLN HB2 H 2.401 0.023 2 641 66 66 GLN HB3 H 1.843 0.023 2 642 66 66 GLN HG2 H 2.395 0.023 2 643 66 66 GLN HG3 H 2.395 0.023 2 644 66 66 GLN HE21 H 7.064 0.023 2 645 66 66 GLN HE22 H 6.823 0.023 2 646 66 66 GLN CA C 52.912 0.148 1 647 66 66 GLN CB C 26.428 0.148 1 648 66 66 GLN CG C 31.574 0.148 1 649 66 66 GLN N N 115.637 0.117 1 650 66 66 GLN NE2 N 111.828 0.117 1 651 67 67 GLY H H 7.913 0.023 1 652 67 67 GLY HA2 H 3.726 0.023 2 653 67 67 GLY HA3 H 4.235 0.023 2 654 67 67 GLY CA C 42.709 0.148 1 655 67 67 GLY N N 105.429 0.117 1 656 68 68 THR H H 7.210 0.023 1 657 68 68 THR HA H 4.477 0.023 1 658 68 68 THR HB H 3.978 0.023 1 659 68 68 THR HG2 H 1.415 0.023 1 660 68 68 THR CA C 60.488 0.148 1 661 68 68 THR CB C 65.980 0.148 1 662 68 68 THR CG2 C 20.106 0.148 1 663 68 68 THR N N 115.943 0.117 1 664 69 69 THR H H 7.841 0.023 1 665 69 69 THR HA H 5.027 0.023 1 666 69 69 THR HB H 4.712 0.023 1 667 69 69 THR HG2 H 1.279 0.023 1 668 69 69 THR CA C 56.692 0.148 1 669 69 69 THR CB C 68.864 0.148 1 670 69 69 THR CG2 C 19.288 0.148 1 671 69 69 THR N N 116.877 0.117 1 672 70 70 LEU H H 8.681 0.023 1 673 70 70 LEU HA H 2.697 0.023 1 674 70 70 LEU HB2 H 1.309 0.023 2 675 70 70 LEU HB3 H 0.201 0.023 2 676 70 70 LEU HG H 1.131 0.023 1 677 70 70 LEU HD1 H 0.200 0.023 1 678 70 70 LEU HD2 H 0.602 0.023 1 679 70 70 LEU CA C 54.402 0.148 1 680 70 70 LEU CB C 37.619 0.148 1 681 70 70 LEU CG C 23.522 0.148 1 682 70 70 LEU CD1 C 18.445 0.148 2 683 70 70 LEU CD2 C 22.772 0.148 2 684 70 70 LEU N N 124.543 0.117 1 685 71 71 GLU H H 8.427 0.023 1 686 71 71 GLU HA H 3.852 0.023 1 687 71 71 GLU HB2 H 1.776 0.023 2 688 71 71 GLU HB3 H 1.918 0.023 2 689 71 71 GLU HG2 H 2.241 0.023 2 690 71 71 GLU HG3 H 2.131 0.023 2 691 71 71 GLU CA C 57.071 0.148 1 692 71 71 GLU CB C 26.188 0.148 1 693 71 71 GLU CG C 34.453 0.148 1 694 71 71 GLU N N 116.996 0.117 1 695 72 72 MET H H 7.541 0.023 1 696 72 72 MET HA H 3.938 0.023 1 697 72 72 MET HB2 H 2.687 0.023 2 698 72 72 MET HB3 H 2.394 0.023 2 699 72 72 MET HG2 H 1.954 0.023 2 700 72 72 MET HG3 H 1.954 0.023 2 701 72 72 MET HE H 2.029 0.023 1 702 72 72 MET CA C 57.253 0.148 1 703 72 72 MET CB C 30.786 0.148 1 704 72 72 MET CG C 29.974 0.148 1 705 72 72 MET CE C 15.432 0.148 1 706 72 72 MET N N 118.990 0.117 1 707 73 73 ILE H H 7.459 0.023 1 708 73 73 ILE HA H 3.878 0.023 1 709 73 73 ILE HB H 2.165 0.023 1 710 73 73 ILE HG12 H 1.083 0.023 2 711 73 73 ILE HG13 H 1.642 0.023 2 712 73 73 ILE HG2 H 0.933 0.023 1 713 73 73 ILE HD1 H 0.761 0.023 1 714 73 73 ILE CA C 59.377 0.148 1 715 73 73 ILE CB C 32.494 0.148 1 716 73 73 ILE CG1 C 23.671 0.148 1 717 73 73 ILE CG2 C 16.838 0.148 1 718 73 73 ILE CD1 C 7.157 0.148 1 719 73 73 ILE N N 118.857 0.117 1 720 74 74 THR H H 8.767 0.023 1 721 74 74 THR HA H 3.917 0.023 1 722 74 74 THR HB H 4.128 0.023 1 723 74 74 THR HG2 H 1.102 0.023 1 724 74 74 THR CA C 63.010 0.148 1 725 74 74 THR CB C 65.678 0.148 1 726 74 74 THR CG2 C 19.160 0.148 1 727 74 74 THR N N 112.473 0.117 1 728 75 75 ALA H H 7.851 0.023 1 729 75 75 ALA HA H 4.218 0.023 1 730 75 75 ALA HB H 1.391 0.023 1 731 75 75 ALA CA C 52.488 0.148 1 732 75 75 ALA CB C 16.007 0.148 1 733 75 75 ALA N N 125.668 0.117 1 734 76 76 TRP H H 8.522 0.023 1 735 76 76 TRP HA H 4.281 0.023 1 736 76 76 TRP HB2 H 3.660 0.023 2 737 76 76 TRP HB3 H 3.530 0.023 2 738 76 76 TRP HD1 H 7.434 0.023 1 739 76 76 TRP HE1 H 9.215 0.023 1 740 76 76 TRP HE3 H 7.603 0.023 1 741 76 76 TRP HZ2 H 6.900 0.023 1 742 76 76 TRP HZ3 H 6.583 0.023 1 743 76 76 TRP HH2 H 6.882 0.023 1 744 76 76 TRP CA C 59.146 0.148 1 745 76 76 TRP CB C 27.353 0.148 1 746 76 76 TRP CD1 C 124.762 0.148 1 747 76 76 TRP CE3 C 116.875 0.148 1 748 76 76 TRP CZ2 C 112.438 0.148 1 749 76 76 TRP CZ3 C 119.407 0.148 1 750 76 76 TRP CH2 C 121.870 0.148 1 751 76 76 TRP N N 121.447 0.117 1 752 76 76 TRP NE1 N 129.062 0.117 1 753 77 77 GLN H H 8.879 0.023 1 754 77 77 GLN HA H 3.887 0.023 1 755 77 77 GLN HB2 H 2.172 0.023 2 756 77 77 GLN HB3 H 2.360 0.023 2 757 77 77 GLN HG2 H 2.168 0.023 2 758 77 77 GLN HG3 H 2.460 0.023 2 759 77 77 GLN HE21 H 7.583 0.023 2 760 77 77 GLN HE22 H 6.259 0.023 2 761 77 77 GLN CA C 58.324 0.148 1 762 77 77 GLN CB C 25.784 0.148 1 763 77 77 GLN CG C 29.977 0.148 1 764 77 77 GLN N N 122.113 0.117 1 765 77 77 GLN NE2 N 108.251 0.117 1 766 78 78 ASP H H 8.221 0.023 1 767 78 78 ASP HA H 4.273 0.023 1 768 78 78 ASP HB2 H 2.739 0.023 2 769 78 78 ASP HB3 H 2.589 0.023 2 770 78 78 ASP CA C 54.837 0.148 1 771 78 78 ASP CB C 38.655 0.148 1 772 78 78 ASP N N 118.194 0.117 1 773 79 79 PHE H H 8.071 0.023 1 774 79 79 PHE HA H 3.950 0.023 1 775 79 79 PHE HB2 H 2.988 0.023 2 776 79 79 PHE HB3 H 2.775 0.023 2 777 79 79 PHE HD1 H 6.332 0.023 3 778 79 79 PHE HD2 H 6.332 0.023 3 779 79 79 PHE HE1 H 6.908 0.023 3 780 79 79 PHE HE2 H 6.908 0.023 3 781 79 79 PHE HZ H 7.030 0.023 1 782 79 79 PHE CA C 58.983 0.148 1 783 79 79 PHE CB C 37.203 0.148 1 784 79 79 PHE CD1 C 128.763 0.148 3 785 79 79 PHE CD2 C 128.760 0.148 3 786 79 79 PHE CE1 C 128.683 0.148 3 787 79 79 PHE CE2 C 128.683 0.148 3 788 79 79 PHE CZ C 127.200 0.148 1 789 79 79 PHE N N 119.860 0.117 1 790 80 80 TYR H H 8.284 0.023 1 791 80 80 TYR HA H 4.266 0.023 1 792 80 80 TYR HB2 H 3.645 0.023 2 793 80 80 TYR HB3 H 2.650 0.023 2 794 80 80 TYR HD1 H 7.159 0.023 3 795 80 80 TYR HD2 H 7.159 0.023 3 796 80 80 TYR HE1 H 7.066 0.023 3 797 80 80 TYR HE2 H 7.066 0.023 3 798 80 80 TYR CA C 60.764 0.148 1 799 80 80 TYR CB C 35.105 0.148 1 800 80 80 TYR CD1 C 129.496 0.148 3 801 80 80 TYR CD2 C 129.496 0.148 3 802 80 80 TYR CE1 C 116.869 0.148 3 803 80 80 TYR CE2 C 116.869 0.148 3 804 80 80 TYR N N 117.578 0.117 1 805 81 81 GLU H H 8.886 0.023 1 806 81 81 GLU HA H 4.018 0.023 1 807 81 81 GLU HB2 H 2.232 0.023 2 808 81 81 GLU HB3 H 1.923 0.023 2 809 81 81 GLU HG2 H 2.596 0.023 2 810 81 81 GLU HG3 H 2.171 0.023 2 811 81 81 GLU CA C 57.254 0.148 1 812 81 81 GLU CB C 26.468 0.148 1 813 81 81 GLU CG C 35.015 0.148 1 814 81 81 GLU N N 122.971 0.117 1 815 82 82 GLN H H 8.268 0.023 1 816 82 82 GLN HA H 3.907 0.023 1 817 82 82 GLN HB2 H 1.928 0.023 2 818 82 82 GLN HB3 H 1.974 0.023 2 819 82 82 GLN HG2 H 2.264 0.023 2 820 82 82 GLN HG3 H 2.388 0.023 2 821 82 82 GLN HE21 H 7.376 0.023 2 822 82 82 GLN HE22 H 6.707 0.023 2 823 82 82 GLN CA C 56.117 0.148 1 824 82 82 GLN CB C 25.399 0.148 1 825 82 82 GLN CG C 31.641 0.148 1 826 82 82 GLN N N 119.419 0.117 1 827 82 82 GLN NE2 N 111.483 0.117 1 828 83 83 GLU H H 7.844 0.023 1 829 83 83 GLU HA H 3.827 0.023 1 830 83 83 GLU HB2 H 1.892 0.023 2 831 83 83 GLU HB3 H 1.892 0.023 2 832 83 83 GLU HG2 H 1.743 0.023 2 833 83 83 GLU HG3 H 1.822 0.023 2 834 83 83 GLU CA C 56.318 0.148 1 835 83 83 GLU CB C 27.135 0.148 1 836 83 83 GLU CG C 33.759 0.148 1 837 83 83 GLU N N 120.274 0.117 1 838 84 84 GLN H H 8.003 0.023 1 839 84 84 GLN HA H 4.061 0.023 1 840 84 84 GLN HB2 H 2.026 0.023 2 841 84 84 GLN HB3 H 2.026 0.023 2 842 84 84 GLN HG2 H 2.392 0.023 2 843 84 84 GLN HG3 H 2.253 0.023 2 844 84 84 GLN HE21 H 6.735 0.023 2 845 84 84 GLN HE22 H 7.115 0.023 2 846 84 84 GLN CA C 55.255 0.148 1 847 84 84 GLN CB C 26.041 0.148 1 848 84 84 GLN CG C 31.427 0.148 1 849 84 84 GLN N N 118.521 0.117 1 850 84 84 GLN NE2 N 109.824 0.117 1 851 85 85 GLN H H 7.384 0.023 1 852 85 85 GLN HA H 3.994 0.023 1 853 85 85 GLN HB2 H 2.062 0.023 2 854 85 85 GLN HB3 H 2.010 0.023 2 855 85 85 GLN HG2 H 2.395 0.023 2 856 85 85 GLN HG3 H 2.296 0.023 2 857 85 85 GLN HE21 H 6.704 0.023 2 858 85 85 GLN HE22 H 7.320 0.023 2 859 85 85 GLN CA C 54.696 0.148 1 860 85 85 GLN CB C 26.070 0.148 1 861 85 85 GLN CG C 31.473 0.148 1 862 85 85 GLN N N 116.641 0.117 1 863 85 85 GLN NE2 N 111.594 0.117 1 864 86 86 ARG H H 7.470 0.023 1 865 86 86 ARG HA H 4.110 0.023 1 866 86 86 ARG HB2 H 1.745 0.023 2 867 86 86 ARG HB3 H 1.745 0.023 2 868 86 86 ARG HG2 H 1.522 0.023 2 869 86 86 ARG HG3 H 1.604 0.023 2 870 86 86 ARG HD2 H 3.053 0.023 2 871 86 86 ARG HD3 H 3.053 0.023 2 872 86 86 ARG CA C 54.776 0.148 1 873 86 86 ARG CB C 28.497 0.148 1 874 86 86 ARG CG C 25.240 0.148 1 875 86 86 ARG CD C 40.894 0.148 1 876 86 86 ARG N N 117.050 0.117 1 877 87 87 ASN H H 7.681 0.023 1 878 87 87 ASN HA H 4.704 0.023 1 879 87 87 ASN HB2 H 2.836 0.023 2 880 87 87 ASN HB3 H 2.625 0.023 2 881 87 87 ASN HD21 H 7.683 0.023 2 882 87 87 ASN HD22 H 6.865 0.023 2 883 87 87 ASN CA C 49.890 0.148 1 884 87 87 ASN CB C 36.525 0.148 1 885 87 87 ASN N N 116.526 0.117 1 886 87 87 ASN ND2 N 112.382 0.117 1 887 88 88 GLU H H 8.643 0.023 1 888 88 88 GLU HA H 4.168 0.023 1 889 88 88 GLU HB2 H 1.916 0.023 2 890 88 88 GLU HB3 H 1.984 0.023 2 891 88 88 GLU HG2 H 2.180 0.023 2 892 88 88 GLU HG3 H 2.180 0.023 2 893 88 88 GLU CA C 54.926 0.148 1 894 88 88 GLU CB C 26.943 0.148 1 895 88 88 GLU CG C 33.316 0.148 1 896 88 88 GLU N N 122.265 0.117 1 897 89 89 ASN H H 8.245 0.023 1 898 89 89 ASN HA H 4.689 0.023 1 899 89 89 ASN HB2 H 2.660 0.023 2 900 89 89 ASN HB3 H 2.886 0.023 2 901 89 89 ASN HD21 H 7.600 0.023 2 902 89 89 ASN HD22 H 6.871 0.023 2 903 89 89 ASN CA C 50.572 0.148 1 904 89 89 ASN CB C 35.698 0.148 1 905 89 89 ASN N N 117.200 0.117 1 906 89 89 ASN ND2 N 113.093 0.117 1 907 90 90 ASN H H 7.639 0.023 1 908 90 90 ASN HA H 5.020 0.023 1 909 90 90 ASN HB2 H 2.963 0.023 2 910 90 90 ASN HB3 H 2.620 0.023 2 911 90 90 ASN HD21 H 7.105 0.023 2 912 90 90 ASN HD22 H 7.812 0.023 2 913 90 90 ASN CA C 47.733 0.148 1 914 90 90 ASN CB C 36.130 0.148 1 915 90 90 ASN N N 117.090 0.117 1 916 90 90 ASN ND2 N 112.647 0.117 1 917 91 91 PRO HA H 4.260 0.023 1 918 91 91 PRO HB2 H 2.314 0.023 2 919 91 91 PRO HB3 H 1.942 0.023 2 920 91 91 PRO HG2 H 2.003 0.023 2 921 91 91 PRO HG3 H 2.043 0.023 2 922 91 91 PRO HD2 H 3.935 0.023 2 923 91 91 PRO HD3 H 3.663 0.023 2 924 91 91 PRO CA C 61.962 0.148 1 925 91 91 PRO CB C 29.062 0.148 1 926 91 91 PRO CG C 24.746 0.148 1 927 91 91 PRO CD C 48.151 0.148 1 928 92 92 THR H H 7.950 0.023 1 929 92 92 THR HA H 3.395 0.023 1 930 92 92 THR HB H 3.988 0.023 1 931 92 92 THR HG2 H 0.557 0.023 1 932 92 92 THR CA C 65.540 0.148 1 933 92 92 THR CB C 64.457 0.148 1 934 92 92 THR CG2 C 18.156 0.148 1 935 92 92 THR N N 116.879 0.117 1 936 93 93 ALA H H 7.308 0.023 1 937 93 93 ALA HA H 3.566 0.023 1 938 93 93 ALA HB H 1.527 0.023 1 939 93 93 ALA CA C 52.392 0.148 1 940 93 93 ALA CB C 15.870 0.148 1 941 93 93 ALA N N 122.220 0.117 1 942 94 94 LYS H H 7.314 0.023 1 943 94 94 LYS HA H 3.749 0.023 1 944 94 94 LYS HB2 H 1.534 0.023 2 945 94 94 LYS HB3 H 1.534 0.023 2 946 94 94 LYS HG2 H 1.142 0.023 2 947 94 94 LYS HG3 H 0.445 0.023 2 948 94 94 LYS HD2 H 1.361 0.023 2 949 94 94 LYS HD3 H 1.304 0.023 2 950 94 94 LYS HE2 H 2.536 0.023 2 951 94 94 LYS HE3 H 2.466 0.023 2 952 94 94 LYS CA C 56.612 0.148 1 953 94 94 LYS CB C 29.792 0.148 1 954 94 94 LYS CG C 21.441 0.148 1 955 94 94 LYS CD C 26.872 0.148 1 956 94 94 LYS CE C 39.040 0.148 1 957 94 94 LYS N N 116.634 0.117 1 958 95 95 TYR H H 7.886 0.023 1 959 95 95 TYR HA H 4.113 0.023 1 960 95 95 TYR HB2 H 2.684 0.023 2 961 95 95 TYR HB3 H 2.630 0.023 2 962 95 95 TYR HD1 H 7.005 0.023 3 963 95 95 TYR HD2 H 7.005 0.023 3 964 95 95 TYR HE1 H 6.760 0.023 3 965 95 95 TYR HE2 H 6.760 0.023 3 966 95 95 TYR CA C 59.954 0.148 1 967 95 95 TYR CB C 36.524 0.148 1 968 95 95 TYR CD1 C 129.701 0.148 3 969 95 95 TYR CD2 C 129.701 0.148 3 970 95 95 TYR CE1 C 115.191 0.148 3 971 95 95 TYR CE2 C 115.191 0.148 3 972 95 95 TYR N N 114.771 0.117 1 973 96 96 ARG H H 8.366 0.023 1 974 96 96 ARG HA H 3.710 0.023 1 975 96 96 ARG HB2 H 1.232 0.023 2 976 96 96 ARG HB3 H 0.236 0.023 2 977 96 96 ARG HG2 H 0.641 0.023 2 978 96 96 ARG HG3 H 0.469 0.023 2 979 96 96 ARG HD2 H 1.227 0.023 2 980 96 96 ARG HD3 H 0.424 0.023 2 981 96 96 ARG CA C 58.915 0.148 1 982 96 96 ARG CB C 27.369 0.148 1 983 96 96 ARG CG C 26.329 0.148 1 984 96 96 ARG CD C 39.996 0.148 1 985 96 96 ARG N N 118.985 0.117 1 986 97 97 ALA H H 8.423 0.023 1 987 97 97 ALA HA H 4.074 0.023 1 988 97 97 ALA HB H 1.538 0.023 1 989 97 97 ALA CA C 53.945 0.148 1 990 97 97 ALA CB C 15.576 0.148 1 991 97 97 ALA N N 121.092 0.117 1 992 98 98 ARG H H 7.610 0.023 1 993 98 98 ARG HA H 3.912 0.023 1 994 98 98 ARG HB2 H 1.926 0.023 2 995 98 98 ARG HB3 H 1.822 0.023 2 996 98 98 ARG HG2 H 1.691 0.023 2 997 98 98 ARG HG3 H 1.691 0.023 2 998 98 98 ARG HD2 H 2.805 0.023 2 999 98 98 ARG HD3 H 3.039 0.023 2 1000 98 98 ARG CA C 56.514 0.148 1 1001 98 98 ARG CB C 28.346 0.148 1 1002 98 98 ARG CG C 25.070 0.148 1 1003 98 98 ARG CD C 41.184 0.148 1 1004 98 98 ARG N N 116.714 0.117 1 1005 99 99 LEU H H 8.525 0.023 1 1006 99 99 LEU HA H 4.132 0.023 1 1007 99 99 LEU HB2 H 2.272 0.023 2 1008 99 99 LEU HB3 H 1.519 0.023 2 1009 99 99 LEU HG H 1.617 0.023 1 1010 99 99 LEU HD1 H 1.012 0.023 1 1011 99 99 LEU HD2 H 0.865 0.023 1 1012 99 99 LEU CA C 55.213 0.148 1 1013 99 99 LEU CB C 38.954 0.148 1 1014 99 99 LEU CG C 24.877 0.148 1 1015 99 99 LEU CD1 C 24.818 0.148 2 1016 99 99 LEU CD2 C 20.097 0.148 2 1017 99 99 LEU N N 122.848 0.117 1 1018 100 100 MET H H 8.274 0.023 1 1019 100 100 MET HA H 4.429 0.023 1 1020 100 100 MET HB2 H 2.326 0.023 2 1021 100 100 MET HB3 H 2.326 0.023 2 1022 100 100 MET HG2 H 3.441 0.023 2 1023 100 100 MET HG3 H 2.895 0.023 2 1024 100 100 MET HE H 2.199 0.023 1 1025 100 100 MET CA C 54.696 0.148 1 1026 100 100 MET CB C 28.731 0.148 1 1027 100 100 MET CG C 29.839 0.148 1 1028 100 100 MET CE C 16.682 0.148 1 1029 100 100 MET N N 116.911 0.117 1 1030 101 101 LYS H H 7.663 0.023 1 1031 101 101 LYS HA H 3.901 0.023 1 1032 101 101 LYS HB2 H 1.710 0.023 2 1033 101 101 LYS HB3 H 1.883 0.023 2 1034 101 101 LYS HG2 H 1.386 0.023 2 1035 101 101 LYS HG3 H 1.386 0.023 2 1036 101 101 LYS HD2 H 1.577 0.023 2 1037 101 101 LYS HD3 H 1.706 0.023 2 1038 101 101 LYS HE2 H 2.960 0.023 2 1039 101 101 LYS HE3 H 2.960 0.023 2 1040 101 101 LYS CA C 56.621 0.148 1 1041 101 101 LYS CB C 29.841 0.148 1 1042 101 101 LYS CG C 22.618 0.148 1 1043 101 101 LYS CD C 26.122 0.148 1 1044 101 101 LYS CE C 39.993 0.148 1 1045 101 101 LYS N N 119.105 0.117 1 1046 102 102 LYS H H 7.847 0.023 1 1047 102 102 LYS HA H 4.091 0.023 1 1048 102 102 LYS HB2 H 2.066 0.023 2 1049 102 102 LYS HB3 H 1.753 0.023 2 1050 102 102 LYS HG2 H 1.298 0.023 2 1051 102 102 LYS HG3 H 1.399 0.023 2 1052 102 102 LYS HD2 H 1.733 0.023 2 1053 102 102 LYS HD3 H 1.733 0.023 2 1054 102 102 LYS HE2 H 2.903 0.023 2 1055 102 102 LYS HE3 H 2.903 0.023 2 1056 102 102 LYS CA C 56.392 0.148 1 1057 102 102 LYS CB C 29.623 0.148 1 1058 102 102 LYS CG C 22.684 0.148 1 1059 102 102 LYS CD C 27.293 0.148 1 1060 102 102 LYS CE C 39.796 0.148 1 1061 102 102 LYS N N 119.568 0.117 1 1062 103 103 ILE H H 8.142 0.023 1 1063 103 103 ILE HA H 3.503 0.023 1 1064 103 103 ILE HB H 2.077 0.023 1 1065 103 103 ILE HG12 H 0.715 0.023 2 1066 103 103 ILE HG13 H 1.985 0.023 2 1067 103 103 ILE HG2 H 1.198 0.023 1 1068 103 103 ILE HD1 H 0.861 0.023 1 1069 103 103 ILE CA C 64.033 0.148 1 1070 103 103 ILE CB C 35.032 0.148 1 1071 103 103 ILE CG1 C 28.130 0.148 1 1072 103 103 ILE CG2 C 15.795 0.148 1 1073 103 103 ILE CD1 C 12.029 0.148 1 1074 103 103 ILE N N 117.815 0.117 1 1075 104 104 ALA H H 8.179 0.023 1 1076 104 104 ALA HA H 3.920 0.023 1 1077 104 104 ALA HB H 1.384 0.023 1 1078 104 104 ALA CA C 52.816 0.148 1 1079 104 104 ALA CB C 15.191 0.148 1 1080 104 104 ALA N N 120.877 0.117 1 1081 105 105 ASP H H 8.556 0.023 1 1082 105 105 ASP HA H 4.406 0.023 1 1083 105 105 ASP HB2 H 3.010 0.023 2 1084 105 105 ASP HB3 H 2.639 0.023 2 1085 105 105 ASP CA C 54.142 0.148 1 1086 105 105 ASP CB C 37.859 0.148 1 1087 105 105 ASP N N 119.214 0.117 1 1088 106 106 LEU H H 7.793 0.023 1 1089 106 106 LEU HA H 4.340 0.023 1 1090 106 106 LEU HB2 H 1.602 0.023 2 1091 106 106 LEU HB3 H 1.933 0.023 2 1092 106 106 LEU HG H 1.912 0.023 1 1093 106 106 LEU HD1 H 0.814 0.023 1 1094 106 106 LEU HD2 H 0.613 0.023 1 1095 106 106 LEU CA C 52.050 0.148 1 1096 106 106 LEU CB C 41.412 0.148 1 1097 106 106 LEU CG C 24.367 0.148 1 1098 106 106 LEU CD1 C 20.331 0.148 2 1099 106 106 LEU CD2 C 23.007 0.148 2 1100 106 106 LEU N N 120.972 0.117 1 1101 107 107 TRP H H 7.605 0.023 1 1102 107 107 TRP HA H 3.529 0.023 1 1103 107 107 TRP HB2 H 3.124 0.023 2 1104 107 107 TRP HB3 H 3.530 0.023 2 1105 107 107 TRP HD1 H 7.157 0.023 1 1106 107 107 TRP HE1 H 9.936 0.023 1 1107 107 107 TRP HE3 H 7.357 0.023 1 1108 107 107 TRP HZ2 H 7.465 0.023 1 1109 107 107 TRP HZ3 H 6.536 0.023 1 1110 107 107 TRP HH2 H 6.565 0.023 1 1111 107 107 TRP CA C 59.075 0.148 1 1112 107 107 TRP CB C 28.428 0.148 1 1113 107 107 TRP CD1 C 123.760 0.148 1 1114 107 107 TRP CE3 C 117.567 0.148 1 1115 107 107 TRP CZ2 C 112.580 0.148 1 1116 107 107 TRP CZ3 C 118.479 0.148 1 1117 107 107 TRP CH2 C 121.120 0.148 1 1118 107 107 TRP N N 129.294 0.117 1 1119 107 107 TRP NE1 N 127.538 0.117 1 stop_ save_