data_19538 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE IMS DOMAIN OF THE MITOCHONDRIAL IMPORT PROTEIN TIM21 FROM S. CEREVISIAE ; _BMRB_accession_number 19538 _BMRB_flat_file_name bmr19538.str _Entry_type original _Submission_date 2013-10-07 _Accession_date 2013-10-07 _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 Bajaj Rakhi . . 2 Jaremko Lukasz . . 3 Jaremko Mariusz . . 4 Becker Stefan . . 5 Zweckstetter Markus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 792 "13C chemical shifts" 451 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-14 original author . stop_ _Original_release_date 2014-04-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the mitochondrial translocator protein in complex with a diagnostic ligand.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24653034 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaremko Lukasz . . 2 Jaremko Mariusz . . 3 Giller Karin . . 4 Becker Stefan . . 5 Zweckstetter Markus . . stop_ _Journal_abbreviation Science _Journal_name_full 'Science (New York, N.Y.)' _Journal_volume 343 _Journal_issue 6177 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1363 _Page_last 1366 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'IMS DOMAIN OF THE MITOCHONDRIAL IMPORT PROTEIN TIM21 FROM S. CEREVISIAE' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'IMS DOMAIN' $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 14763.120 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; GAMGSGDTQLFNRAVSMVEK NKDIRSLLQCDDGITGKERL KAYGELITNDKWTRNRPIVS TKKLDKEGRTHHYMRFHVES KKKIALVHLEAKESKQNYQP DFINMYVDVPGEKRYYLIKP KLHPVSN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 SER 6 GLY 7 ASP 8 THR 9 GLN 10 LEU 11 PHE 12 ASN 13 ARG 14 ALA 15 VAL 16 SER 17 MET 18 VAL 19 GLU 20 LYS 21 ASN 22 LYS 23 ASP 24 ILE 25 ARG 26 SER 27 LEU 28 LEU 29 GLN 30 CYS 31 ASP 32 ASP 33 GLY 34 ILE 35 THR 36 GLY 37 LYS 38 GLU 39 ARG 40 LEU 41 LYS 42 ALA 43 TYR 44 GLY 45 GLU 46 LEU 47 ILE 48 THR 49 ASN 50 ASP 51 LYS 52 TRP 53 THR 54 ARG 55 ASN 56 ARG 57 PRO 58 ILE 59 VAL 60 SER 61 THR 62 LYS 63 LYS 64 LEU 65 ASP 66 LYS 67 GLU 68 GLY 69 ARG 70 THR 71 HIS 72 HIS 73 TYR 74 MET 75 ARG 76 PHE 77 HIS 78 VAL 79 GLU 80 SER 81 LYS 82 LYS 83 LYS 84 ILE 85 ALA 86 LEU 87 VAL 88 HIS 89 LEU 90 GLU 91 ALA 92 LYS 93 GLU 94 SER 95 LYS 96 GLN 97 ASN 98 TYR 99 GLN 100 PRO 101 ASP 102 PHE 103 ILE 104 ASN 105 MET 106 TYR 107 VAL 108 ASP 109 VAL 110 PRO 111 GLY 112 GLU 113 LYS 114 ARG 115 TYR 116 TYR 117 LEU 118 ILE 119 LYS 120 PRO 121 LYS 122 LEU 123 HIS 124 PRO 125 VAL 126 SER 127 ASN 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 2CIU "Structure Of The Ims Domain Of The Mitochondrial Import Protein Tim21 From S. Cerevisiae" 100.00 127 100.00 100.00 1.04e-88 PDB 2MF7 "Solution Structure Of The Ims Domain Of The Mitochondrial Import Protein Tim21 From S. Cerevisiae" 100.00 127 100.00 100.00 1.04e-88 DBJ GAA23416 "K7_Tim21p [Saccharomyces cerevisiae Kyokai no. 7]" 96.85 239 100.00 100.00 3.33e-84 EMBL CAA97021 "unnamed protein product [Saccharomyces cerevisiae]" 96.85 239 100.00 100.00 3.97e-84 EMBL CAY79794 "Tim21p [Saccharomyces cerevisiae EC1118]" 96.85 239 100.00 100.00 3.33e-84 GB AAZ22448 "Tim21p [Saccharomyces cerevisiae]" 96.85 239 100.00 100.00 3.33e-84 GB AHY79399 "Tim21p [Saccharomyces cerevisiae YJM993]" 96.85 239 100.00 100.00 3.33e-84 GB AJP38817 "Tim21p [Saccharomyces cerevisiae YJM1078]" 96.85 239 100.00 100.00 3.33e-84 GB AJR76137 "Tim21p [Saccharomyces cerevisiae YJM189]" 96.85 239 100.00 100.00 3.33e-84 GB AJR76637 "Tim21p [Saccharomyces cerevisiae YJM193]" 96.85 239 100.00 100.00 3.33e-84 REF NP_011547 "Tim21p [Saccharomyces cerevisiae S288c]" 96.85 239 100.00 100.00 3.97e-84 SP P53220 "RecName: Full=Mitochondrial import inner membrane translocase subunit TIM21; Flags: Precursor" 96.85 239 100.00 100.00 3.97e-84 TPG DAA08130 "TPA: Tim21p [Saccharomyces cerevisiae S288c]" 96.85 239 100.00 100.00 3.97e-84 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 'TIM21 YGR033C' 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 . pET28a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.3 0.8 '[U-100% 13C; U-100% 15N]' 'sodium chloride' 50 mM . . 'natural abundance' HEPES 20 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'peak picking' 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 pH 7.2 . 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' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' 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 'IMS DOMAIN' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.977 0.020 2 2 1 1 GLY HA3 H 3.935 0.020 2 3 1 1 GLY CA C 44.898 0.3 1 4 2 2 ALA H H 8.102 0.020 1 5 2 2 ALA HA H 4.293 0.020 1 6 2 2 ALA HB H 1.312 0.020 1 7 2 2 ALA CA C 52.085 0.3 1 8 2 2 ALA CB C 19.067 0.3 1 9 2 2 ALA N N 122.815 0.3 1 10 3 3 MET H H 8.501 0.020 1 11 3 3 MET HA H 4.401 0.020 1 12 3 3 MET HB2 H 2.021 0.020 2 13 3 3 MET HB3 H 1.954 0.020 2 14 3 3 MET HG2 H 2.537 0.020 2 15 3 3 MET HG3 H 2.496 0.020 2 16 3 3 MET HE H 1.944 0.020 1 17 3 3 MET CA C 55.339 0.3 1 18 3 3 MET CB C 32.938 0.3 1 19 3 3 MET CG C 31.630 0.3 1 20 3 3 MET CE C 16.605 0.3 1 21 3 3 MET N N 119.897 0.3 1 22 4 4 GLY H H 8.498 0.020 1 23 4 4 GLY HA2 H 3.963 0.020 2 24 4 4 GLY HA3 H 3.989 0.020 2 25 4 4 GLY CA C 44.706 0.3 1 26 4 4 GLY N N 110.174 0.3 1 27 5 5 SER HA H 4.368 0.020 1 28 5 5 SER HB2 H 3.834 0.020 2 29 5 5 SER HB3 H 3.909 0.020 2 30 5 5 SER CA C 58.467 0.3 1 31 5 5 SER CB C 63.530 0.3 1 32 6 6 GLY HA2 H 3.873 0.020 2 33 6 6 GLY HA3 H 3.910 0.020 2 34 6 6 GLY CA C 45.983 0.3 1 35 7 7 ASP H H 8.457 0.020 1 36 7 7 ASP HA H 4.375 0.020 1 37 7 7 ASP HB2 H 2.549 0.020 2 38 7 7 ASP HB3 H 2.618 0.020 2 39 7 7 ASP CA C 56.523 0.3 1 40 7 7 ASP CB C 40.235 0.3 1 41 7 7 ASP N N 122.649 0.3 1 42 8 8 THR H H 8.128 0.020 1 43 8 8 THR HA H 3.853 0.020 1 44 8 8 THR HB H 4.166 0.020 1 45 8 8 THR HG2 H 1.200 0.020 1 46 8 8 THR CA C 66.104 0.3 1 47 8 8 THR CB C 68.047 0.3 1 48 8 8 THR CG2 C 21.820 0.3 1 49 8 8 THR N N 116.751 0.3 1 50 9 9 GLN H H 7.831 0.020 1 51 9 9 GLN HA H 4.038 0.020 1 52 9 9 GLN HB2 H 2.058 0.020 2 53 9 9 GLN HB3 H 2.005 0.020 2 54 9 9 GLN HG2 H 2.300 0.020 2 55 9 9 GLN HG3 H 2.390 0.020 2 56 9 9 GLN HE21 H 6.666 0.020 1 57 9 9 GLN HE22 H 7.861 0.020 1 58 9 9 GLN CA C 58.699 0.3 1 59 9 9 GLN CB C 28.100 0.3 1 60 9 9 GLN CG C 34.074 0.3 1 61 9 9 GLN N N 120.186 0.3 1 62 9 9 GLN NE2 N 111.366 0.3 1 63 10 10 LEU H H 7.670 0.020 1 64 10 10 LEU HA H 3.917 0.020 1 65 10 10 LEU HB2 H 1.590 0.020 2 66 10 10 LEU HB3 H 1.539 0.020 2 67 10 10 LEU HG H 1.547 0.020 1 68 10 10 LEU HD1 H 0.438 0.020 1 69 10 10 LEU HD2 H 0.482 0.020 1 70 10 10 LEU CA C 58.126 0.3 1 71 10 10 LEU CB C 41.935 0.3 1 72 10 10 LEU CG C 26.267 0.3 1 73 10 10 LEU CD1 C 24.558 0.3 1 74 10 10 LEU CD2 C 24.200 0.3 1 75 10 10 LEU N N 120.735 0.3 1 76 11 11 PHE H H 7.939 0.020 1 77 11 11 PHE HA H 3.821 0.020 1 78 11 11 PHE HB2 H 2.841 0.020 2 79 11 11 PHE HB3 H 2.896 0.020 2 80 11 11 PHE HD1 H 6.526 0.020 1 81 11 11 PHE HD2 H 6.526 0.020 1 82 11 11 PHE HE1 H 6.446 0.020 3 83 11 11 PHE HE2 H 6.446 0.020 3 84 11 11 PHE HZ H 6.671 0.020 1 85 11 11 PHE CA C 60.224 0.3 1 86 11 11 PHE CB C 38.798 0.3 1 87 11 11 PHE CD1 C 131.741 0.3 1 88 11 11 PHE CD2 C 131.741 0.3 1 89 11 11 PHE CE1 C 130.680 0.3 1 90 11 11 PHE CE2 C 130.831 0.3 1 91 11 11 PHE CZ C 128.993 0.3 1 92 11 11 PHE N N 117.802 0.3 1 93 12 12 ASN H H 8.562 0.020 1 94 12 12 ASN HA H 3.868 0.020 1 95 12 12 ASN HB2 H 2.607 0.020 2 96 12 12 ASN HB3 H 2.753 0.020 2 97 12 12 ASN HD21 H 7.410 0.020 1 98 12 12 ASN HD22 H 6.784 0.020 1 99 12 12 ASN CA C 55.410 0.3 1 100 12 12 ASN CB C 37.188 0.3 1 101 12 12 ASN N N 117.152 0.3 1 102 12 12 ASN ND2 N 110.425 0.3 1 103 13 13 ARG H H 8.006 0.020 1 104 13 13 ARG HA H 3.914 0.020 1 105 13 13 ARG HB2 H 2.016 0.020 2 106 13 13 ARG HB3 H 1.974 0.020 2 107 13 13 ARG HG2 H 1.891 0.020 2 108 13 13 ARG HG3 H 1.543 0.020 2 109 13 13 ARG HD2 H 2.920 0.020 2 110 13 13 ARG HD3 H 3.098 0.020 2 111 13 13 ARG CA C 58.623 0.3 1 112 13 13 ARG CB C 31.719 0.3 1 113 13 13 ARG CG C 26.828 0.3 1 114 13 13 ARG CD C 44.504 0.3 1 115 13 13 ARG N N 119.825 0.3 1 116 14 14 ALA H H 8.163 0.020 1 117 14 14 ALA HA H 3.938 0.020 1 118 14 14 ALA HB H 1.423 0.020 1 119 14 14 ALA CA C 54.976 0.3 1 120 14 14 ALA CB C 19.446 0.3 1 121 14 14 ALA N N 122.749 0.3 1 122 15 15 VAL H H 8.718 0.020 1 123 15 15 VAL HA H 3.219 0.020 1 124 15 15 VAL HB H 1.299 0.020 1 125 15 15 VAL HG1 H 0.455 0.020 1 126 15 15 VAL HG2 H 0.107 0.020 1 127 15 15 VAL CA C 66.611 0.3 1 128 15 15 VAL CB C 30.889 0.3 1 129 15 15 VAL CG1 C 20.302 0.3 1 130 15 15 VAL CG2 C 23.441 0.3 1 131 15 15 VAL N N 118.460 0.3 1 132 16 16 SER H H 7.243 0.020 1 133 16 16 SER HA H 4.144 0.020 1 134 16 16 SER HB2 H 3.831 0.020 2 135 16 16 SER HB3 H 3.805 0.020 2 136 16 16 SER CA C 60.888 0.3 1 137 16 16 SER CB C 62.503 0.3 1 138 16 16 SER N N 113.102 0.3 1 139 17 17 MET H H 7.232 0.020 1 140 17 17 MET HA H 3.875 0.020 1 141 17 17 MET HB2 H 2.000 0.020 2 142 17 17 MET HB3 H 2.123 0.020 2 143 17 17 MET HG2 H 2.427 0.020 2 144 17 17 MET HG3 H 2.633 0.020 2 145 17 17 MET HE H 1.911 0.020 1 146 17 17 MET CA C 58.575 0.3 1 147 17 17 MET CB C 33.489 0.3 1 148 17 17 MET CG C 31.629 0.3 1 149 17 17 MET CE C 16.621 0.3 1 150 17 17 MET N N 117.447 0.3 1 151 18 18 VAL H H 7.678 0.020 1 152 18 18 VAL HA H 3.357 0.020 1 153 18 18 VAL HB H 2.107 0.020 1 154 18 18 VAL HG1 H 0.695 0.020 1 155 18 18 VAL HG2 H 0.851 0.020 1 156 18 18 VAL CA C 66.065 0.3 1 157 18 18 VAL CB C 31.686 0.3 1 158 18 18 VAL CG1 C 21.238 0.3 1 159 18 18 VAL CG2 C 23.114 0.3 1 160 18 18 VAL N N 117.842 0.3 1 161 19 19 GLU H H 8.378 0.020 1 162 19 19 GLU HA H 3.618 0.020 1 163 19 19 GLU HB2 H 2.031 0.020 2 164 19 19 GLU HB3 H 1.751 0.020 2 165 19 19 GLU HG2 H 2.229 0.020 2 166 19 19 GLU HG3 H 2.194 0.020 2 167 19 19 GLU CA C 58.198 0.3 1 168 19 19 GLU CB C 29.786 0.3 1 169 19 19 GLU CG C 36.017 0.3 1 170 19 19 GLU N N 113.150 0.3 1 171 20 20 LYS H H 7.072 0.020 1 172 20 20 LYS HA H 4.243 0.020 1 173 20 20 LYS HB2 H 1.872 0.020 2 174 20 20 LYS HB3 H 1.705 0.020 2 175 20 20 LYS HG2 H 1.546 0.020 2 176 20 20 LYS HG3 H 1.517 0.020 2 177 20 20 LYS HD2 H 1.579 0.020 2 178 20 20 LYS HD3 H 1.555 0.020 2 179 20 20 LYS HE2 H 2.860 0.020 2 180 20 20 LYS HE3 H 2.884 0.020 2 181 20 20 LYS CA C 55.725 0.3 1 182 20 20 LYS CB C 33.032 0.3 1 183 20 20 LYS CG C 25.141 0.3 1 184 20 20 LYS CD C 29.118 0.3 1 185 20 20 LYS CE C 41.762 0.3 1 186 20 20 LYS N N 114.076 0.3 1 187 21 21 ASN H H 7.230 0.020 1 188 21 21 ASN HA H 4.555 0.020 1 189 21 21 ASN HB2 H 2.694 0.020 2 190 21 21 ASN HB3 H 2.844 0.020 2 191 21 21 ASN HD21 H 7.295 0.020 1 192 21 21 ASN HD22 H 7.838 0.020 1 193 21 21 ASN CA C 53.766 0.3 1 194 21 21 ASN CB C 39.835 0.3 1 195 21 21 ASN N N 121.025 0.3 1 196 21 21 ASN ND2 N 113.739 0.3 1 197 22 22 LYS H H 8.846 0.020 1 198 22 22 LYS HA H 3.698 0.020 1 199 22 22 LYS HB2 H 1.756 0.020 2 200 22 22 LYS HB3 H 1.807 0.020 2 201 22 22 LYS HG2 H 1.348 0.020 2 202 22 22 LYS HG3 H 1.450 0.020 2 203 22 22 LYS HD2 H 1.645 0.020 2 204 22 22 LYS HD3 H 1.616 0.020 2 205 22 22 LYS HE2 H 2.954 0.020 2 206 22 22 LYS HE3 H 2.979 0.020 2 207 22 22 LYS CA C 59.519 0.3 1 208 22 22 LYS CB C 32.140 0.3 1 209 22 22 LYS CG C 24.506 0.3 1 210 22 22 LYS CD C 28.751 0.3 1 211 22 22 LYS CE C 41.821 0.3 1 212 22 22 LYS N N 128.112 0.3 1 213 23 23 ASP H H 7.731 0.020 1 214 23 23 ASP HA H 4.297 0.020 1 215 23 23 ASP HB2 H 2.803 0.020 2 216 23 23 ASP HB3 H 2.317 0.020 2 217 23 23 ASP CA C 56.787 0.3 1 218 23 23 ASP CB C 39.444 0.3 1 219 23 23 ASP N N 120.250 0.3 1 220 24 24 ILE H H 8.431 0.020 1 221 24 24 ILE HA H 3.219 0.020 1 222 24 24 ILE HB H 1.989 0.020 1 223 24 24 ILE HG12 H 0.552 0.020 2 224 24 24 ILE HG13 H 0.965 0.020 2 225 24 24 ILE HG2 H 0.565 0.020 1 226 24 24 ILE HD1 H 0.553 0.020 1 227 24 24 ILE CA C 63.375 0.3 1 228 24 24 ILE CB C 35.424 0.3 1 229 24 24 ILE CG1 C 28.267 0.3 1 230 24 24 ILE CG2 C 17.838 0.3 1 231 24 24 ILE CD1 C 12.789 0.3 1 232 24 24 ILE N N 121.988 0.3 1 233 25 25 ARG H H 8.206 0.020 1 234 25 25 ARG HA H 3.810 0.020 1 235 25 25 ARG HB2 H 1.632 0.020 2 236 25 25 ARG HB3 H 1.821 0.020 2 237 25 25 ARG HG2 H 1.551 0.020 2 238 25 25 ARG HG3 H 1.581 0.020 2 239 25 25 ARG HD2 H 3.001 0.020 2 240 25 25 ARG HD3 H 2.985 0.020 2 241 25 25 ARG CA C 60.546 0.3 1 242 25 25 ARG CB C 30.205 0.3 1 243 25 25 ARG CG C 28.199 0.3 1 244 25 25 ARG CD C 41.947 0.3 1 245 25 25 ARG N N 118.181 0.3 1 246 26 26 SER H H 7.518 0.020 1 247 26 26 SER HA H 4.373 0.020 1 248 26 26 SER HB2 H 3.966 0.020 2 249 26 26 SER HB3 H 3.939 0.020 2 250 26 26 SER CA C 61.040 0.3 1 251 26 26 SER CB C 62.096 0.3 1 252 26 26 SER N N 112.549 0.3 1 253 27 27 LEU H H 8.050 0.020 1 254 27 27 LEU HA H 4.013 0.020 1 255 27 27 LEU HB2 H 1.865 0.020 2 256 27 27 LEU HB3 H 1.191 0.020 2 257 27 27 LEU HG H 1.709 0.020 1 258 27 27 LEU HD1 H 0.696 0.020 1 259 27 27 LEU HD2 H 0.769 0.020 1 260 27 27 LEU CA C 57.652 0.3 1 261 27 27 LEU CB C 42.548 0.3 1 262 27 27 LEU CG C 26.302 0.3 1 263 27 27 LEU CD1 C 24.757 0.3 1 264 27 27 LEU CD2 C 22.438 0.3 1 265 27 27 LEU N N 125.275 0.3 1 266 28 28 LEU H H 8.010 0.020 1 267 28 28 LEU HA H 3.863 0.020 1 268 28 28 LEU HB2 H 1.363 0.020 2 269 28 28 LEU HB3 H 1.836 0.020 2 270 28 28 LEU HG H 1.527 0.020 1 271 28 28 LEU HD1 H 0.585 0.020 1 272 28 28 LEU HD2 H 0.469 0.020 1 273 28 28 LEU CA C 54.299 0.3 1 274 28 28 LEU CB C 42.874 0.3 1 275 28 28 LEU CG C 26.594 0.3 1 276 28 28 LEU CD1 C 23.711 0.3 1 277 28 28 LEU CD2 C 26.795 0.3 1 278 28 28 LEU N N 114.725 0.3 1 279 29 29 GLN H H 7.972 0.020 1 280 29 29 GLN HA H 3.854 0.020 1 281 29 29 GLN HB2 H 1.948 0.020 2 282 29 29 GLN HB3 H 2.014 0.020 2 283 29 29 GLN HG2 H 2.122 0.020 2 284 29 29 GLN HG3 H 2.269 0.020 2 285 29 29 GLN HE21 H 6.682 0.020 1 286 29 29 GLN HE22 H 7.380 0.020 1 287 29 29 GLN CA C 55.652 0.3 1 288 29 29 GLN CB C 25.300 0.3 1 289 29 29 GLN CG C 33.395 0.3 1 290 29 29 GLN N N 116.444 0.3 1 291 29 29 GLN NE2 N 111.136 0.3 1 292 30 30 CYS H H 7.847 0.020 1 293 30 30 CYS HA H 4.133 0.020 1 294 30 30 CYS HB2 H 2.934 0.020 2 295 30 30 CYS HB3 H 2.559 0.020 2 296 30 30 CYS CA C 61.559 0.3 1 297 30 30 CYS CB C 27.701 0.3 1 298 30 30 CYS N N 116.363 0.3 1 299 31 31 ASP H H 9.918 0.020 1 300 31 31 ASP HA H 4.598 0.020 1 301 31 31 ASP HB2 H 2.550 0.020 2 302 31 31 ASP HB3 H 2.773 0.020 2 303 31 31 ASP CA C 52.428 0.3 1 304 31 31 ASP CB C 39.156 0.3 1 305 31 31 ASP N N 125.091 0.3 1 306 32 32 ASP H H 7.532 0.020 1 307 32 32 ASP HA H 5.131 0.020 1 308 32 32 ASP HB2 H 2.455 0.020 2 309 32 32 ASP HB3 H 2.622 0.020 2 310 32 32 ASP CA C 52.190 0.3 1 311 32 32 ASP CB C 41.542 0.3 1 312 32 32 ASP N N 124.593 0.3 1 313 33 33 GLY H H 7.912 0.020 1 314 33 33 GLY HA2 H 4.253 0.020 2 315 33 33 GLY HA3 H 3.941 0.020 2 316 33 33 GLY CA C 44.840 0.3 1 317 33 33 GLY N N 109.888 0.3 1 318 34 34 ILE HA H 3.978 0.020 1 319 34 34 ILE HB H 1.866 0.020 1 320 34 34 ILE HG12 H 1.225 0.020 2 321 34 34 ILE HG13 H 1.432 0.020 2 322 34 34 ILE HG2 H 0.920 0.020 1 323 34 34 ILE HD1 H 0.832 0.020 1 324 34 34 ILE CA C 63.210 0.3 1 325 34 34 ILE CB C 38.027 0.3 1 326 34 34 ILE CG1 C 27.620 0.3 1 327 34 34 ILE CG2 C 17.316 0.3 1 328 34 34 ILE CD1 C 13.244 0.3 1 329 35 35 THR H H 7.995 0.020 1 330 35 35 THR HA H 4.291 0.020 1 331 35 35 THR HB H 4.363 0.020 1 332 35 35 THR HG2 H 1.131 0.020 1 333 35 35 THR CA C 61.511 0.3 1 334 35 35 THR CB C 68.374 0.3 1 335 35 35 THR CG2 C 21.568 0.3 1 336 35 35 THR N N 109.823 0.3 1 337 36 36 GLY H H 7.564 0.020 1 338 36 36 GLY HA2 H 4.280 0.020 2 339 36 36 GLY HA3 H 3.755 0.020 2 340 36 36 GLY CA C 44.282 0.3 1 341 36 36 GLY N N 109.916 0.3 1 342 37 37 LYS H H 8.236 0.020 1 343 37 37 LYS HA H 4.442 0.020 1 344 37 37 LYS HB2 H 1.607 0.020 2 345 37 37 LYS HB3 H 1.526 0.020 2 346 37 37 LYS HG2 H 1.171 0.020 2 347 37 37 LYS HG3 H 1.148 0.020 2 348 37 37 LYS HD2 H 1.425 0.020 2 349 37 37 LYS HD3 H 1.478 0.020 2 350 37 37 LYS HE2 H 2.848 0.020 2 351 37 37 LYS HE3 H 2.833 0.020 2 352 37 37 LYS CA C 54.520 0.3 1 353 37 37 LYS CB C 33.208 0.3 1 354 37 37 LYS CG C 24.584 0.3 1 355 37 37 LYS CD C 28.870 0.3 1 356 37 37 LYS CE C 41.725 0.3 1 357 37 37 LYS N N 119.833 0.3 1 358 38 38 GLU H H 8.175 0.020 1 359 38 38 GLU HA H 3.907 0.020 1 360 38 38 GLU HB2 H 2.142 0.020 2 361 38 38 GLU HB3 H 1.382 0.020 2 362 38 38 GLU HG2 H 2.014 0.020 2 363 38 38 GLU HG3 H 2.344 0.020 2 364 38 38 GLU CA C 56.731 0.3 1 365 38 38 GLU CB C 29.779 0.3 1 366 38 38 GLU CG C 35.096 0.3 1 367 38 38 GLU N N 125.697 0.3 1 368 39 39 ARG H H 8.920 0.020 1 369 39 39 ARG HA H 4.260 0.020 1 370 39 39 ARG HB2 H 1.764 0.020 2 371 39 39 ARG HB3 H 1.813 0.020 2 372 39 39 ARG HG2 H 1.557 0.020 2 373 39 39 ARG HG3 H 1.673 0.020 2 374 39 39 ARG HD2 H 3.183 0.020 2 375 39 39 ARG HD3 H 3.165 0.020 2 376 39 39 ARG CA C 55.343 0.3 1 377 39 39 ARG CB C 29.529 0.3 1 378 39 39 ARG CG C 26.783 0.3 1 379 39 39 ARG CD C 42.848 0.3 1 380 39 39 ARG N N 128.738 0.3 1 381 40 40 LEU H H 8.670 0.020 1 382 40 40 LEU HA H 4.488 0.020 1 383 40 40 LEU HB2 H 1.118 0.020 2 384 40 40 LEU HB3 H 1.610 0.020 2 385 40 40 LEU HG H 1.545 0.020 1 386 40 40 LEU HD1 H 0.602 0.020 1 387 40 40 LEU HD2 H 0.587 0.020 1 388 40 40 LEU CA C 53.848 0.3 1 389 40 40 LEU CB C 42.333 0.3 1 390 40 40 LEU CG C 26.554 0.3 1 391 40 40 LEU CD1 C 23.486 0.3 1 392 40 40 LEU CD2 C 24.827 0.3 1 393 40 40 LEU N N 127.659 0.3 1 394 41 41 LYS H H 8.273 0.020 1 395 41 41 LYS HA H 4.647 0.020 1 396 41 41 LYS HB2 H 1.938 0.020 2 397 41 41 LYS HB3 H 1.817 0.020 2 398 41 41 LYS HG2 H 1.391 0.020 2 399 41 41 LYS HG3 H 1.538 0.020 2 400 41 41 LYS HD2 H 1.548 0.020 2 401 41 41 LYS HD3 H 1.570 0.020 2 402 41 41 LYS HE2 H 2.857 0.020 2 403 41 41 LYS HE3 H 2.889 0.020 2 404 41 41 LYS CA C 55.062 0.3 1 405 41 41 LYS CB C 35.064 0.3 1 406 41 41 LYS CG C 25.020 0.3 1 407 41 41 LYS CD C 29.130 0.3 1 408 41 41 LYS CE C 41.457 0.3 1 409 41 41 LYS N N 121.136 0.3 1 410 42 42 ALA H H 8.488 0.020 1 411 42 42 ALA HA H 5.605 0.020 1 412 42 42 ALA HB H 1.358 0.020 1 413 42 42 ALA CA C 50.529 0.3 1 414 42 42 ALA CB C 22.577 0.3 1 415 42 42 ALA N N 123.758 0.3 1 416 43 43 TYR H H 8.123 0.020 1 417 43 43 TYR HA H 4.758 0.020 1 418 43 43 TYR HB2 H 3.051 0.020 2 419 43 43 TYR HB3 H 3.379 0.020 2 420 43 43 TYR HD1 H 7.002 0.020 1 421 43 43 TYR HE1 H 6.580 0.020 3 422 43 43 TYR HE2 H 6.593 0.020 3 423 43 43 TYR CA C 55.975 0.3 1 424 43 43 TYR CB C 38.409 0.3 1 425 43 43 TYR CD1 C 133.810 0.3 1 426 43 43 TYR CE1 C 117.417 0.3 1 427 43 43 TYR N N 116.716 0.3 1 428 44 44 GLY H H 8.663 0.020 1 429 44 44 GLY HA2 H 3.843 0.020 2 430 44 44 GLY HA3 H 4.132 0.020 2 431 44 44 GLY CA C 45.172 0.3 1 432 44 44 GLY N N 106.591 0.3 1 433 45 45 GLU H H 8.287 0.020 1 434 45 45 GLU HA H 4.310 0.020 1 435 45 45 GLU HB2 H 1.721 0.020 2 436 45 45 GLU HB3 H 1.941 0.020 2 437 45 45 GLU HG2 H 2.075 0.020 2 438 45 45 GLU HG3 H 2.098 0.020 2 439 45 45 GLU CA C 56.286 0.3 1 440 45 45 GLU CB C 31.304 0.3 1 441 45 45 GLU CG C 36.371 0.3 1 442 45 45 GLU N N 118.850 0.3 1 443 46 46 LEU H H 9.010 0.020 1 444 46 46 LEU HA H 4.361 0.020 1 445 46 46 LEU HB2 H 1.530 0.020 2 446 46 46 LEU HB3 H 1.502 0.020 2 447 46 46 LEU HG H 1.520 0.020 1 448 46 46 LEU HD1 H 0.738 0.020 1 449 46 46 LEU HD2 H 0.745 0.020 1 450 46 46 LEU CA C 54.967 0.3 1 451 46 46 LEU CB C 41.980 0.3 1 452 46 46 LEU CG C 27.113 0.3 1 453 46 46 LEU CD1 C 24.320 0.3 1 454 46 46 LEU CD2 C 24.079 0.3 1 455 46 46 LEU N N 124.692 0.3 1 456 47 47 ILE H H 8.407 0.020 1 457 47 47 ILE HA H 4.272 0.020 1 458 47 47 ILE HB H 1.805 0.020 1 459 47 47 ILE HG12 H 1.391 0.020 2 460 47 47 ILE HG13 H 1.063 0.020 2 461 47 47 ILE HG2 H 0.824 0.020 1 462 47 47 ILE HD1 H 0.755 0.020 1 463 47 47 ILE CA C 60.399 0.3 1 464 47 47 ILE CB C 38.676 0.3 1 465 47 47 ILE CG1 C 27.022 0.3 1 466 47 47 ILE CG2 C 17.430 0.3 1 467 47 47 ILE CD1 C 12.813 0.3 1 468 47 47 ILE N N 123.302 0.3 1 469 48 48 THR H H 8.183 0.020 1 470 48 48 THR HA H 4.330 0.020 1 471 48 48 THR HB H 4.103 0.020 1 472 48 48 THR HG2 H 1.099 0.020 1 473 48 48 THR CA C 61.234 0.3 1 474 48 48 THR CB C 69.327 0.3 1 475 48 48 THR CG2 C 21.263 0.3 1 476 48 48 THR N N 117.749 0.3 1 477 49 49 ASN H H 8.418 0.020 1 478 49 49 ASN HA H 4.585 0.020 1 479 49 49 ASN HB2 H 2.727 0.020 2 480 49 49 ASN HB3 H 2.758 0.020 2 481 49 49 ASN HD21 H 6.745 0.020 1 482 49 49 ASN HD22 H 7.448 0.020 1 483 49 49 ASN CA C 53.193 0.3 1 484 49 49 ASN CB C 38.261 0.3 1 485 49 49 ASN N N 120.102 0.3 1 486 49 49 ASN ND2 N 112.465 0.3 1 487 50 50 ASP H H 8.096 0.020 1 488 50 50 ASP HA H 4.454 0.020 1 489 50 50 ASP HB2 H 2.558 0.020 2 490 50 50 ASP HB3 H 2.618 0.020 2 491 50 50 ASP CA C 53.950 0.3 1 492 50 50 ASP CB C 41.231 0.3 1 493 50 50 ASP N N 119.783 0.3 1 494 51 51 LYS H H 8.173 0.020 1 495 51 51 LYS HA H 4.017 0.020 1 496 51 51 LYS HB2 H 1.398 0.020 2 497 51 51 LYS HB3 H 1.453 0.020 2 498 51 51 LYS HG2 H 0.975 0.020 2 499 51 51 LYS HG3 H 1.009 0.020 2 500 51 51 LYS HD2 H 1.404 0.020 2 501 51 51 LYS HD3 H 1.427 0.020 2 502 51 51 LYS HE2 H 2.718 0.020 2 503 51 51 LYS HE3 H 2.735 0.020 2 504 51 51 LYS CA C 56.633 0.3 1 505 51 51 LYS CB C 32.052 0.3 1 506 51 51 LYS CG C 24.044 0.3 1 507 51 51 LYS CD C 28.649 0.3 1 508 51 51 LYS CE C 41.406 0.3 1 509 51 51 LYS N N 120.547 0.3 1 510 52 52 TRP H H 8.094 0.020 1 511 52 52 TRP HA H 4.617 0.020 1 512 52 52 TRP HB2 H 3.301 0.020 2 513 52 52 TRP HB3 H 3.155 0.020 2 514 52 52 TRP HD1 H 7.161 0.020 1 515 52 52 TRP HE1 H 10.050 0.020 1 516 52 52 TRP HE3 H 7.547 0.020 1 517 52 52 TRP HZ2 H 7.381 0.020 1 518 52 52 TRP HZ3 H 7.055 0.020 1 519 52 52 TRP HH2 H 7.122 0.020 1 520 52 52 TRP CA C 57.045 0.3 1 521 52 52 TRP CB C 29.251 0.3 1 522 52 52 TRP CD1 C 126.863 0.3 1 523 52 52 TRP CE3 C 120.862 0.3 1 524 52 52 TRP CZ2 C 114.419 0.3 1 525 52 52 TRP CZ3 C 121.698 0.3 1 526 52 52 TRP CH2 C 124.464 0.3 1 527 52 52 TRP N N 120.062 0.3 1 528 52 52 TRP NE1 N 128.933 0.3 1 529 53 53 THR H H 7.789 0.020 1 530 53 53 THR HA H 4.262 0.020 1 531 53 53 THR HB H 4.078 0.020 1 532 53 53 THR HG2 H 1.062 0.020 1 533 53 53 THR CA C 61.625 0.3 1 534 53 53 THR CB C 69.153 0.3 1 535 53 53 THR CG2 C 21.222 0.3 1 536 53 53 THR N N 115.770 0.3 1 537 54 54 ARG H H 8.191 0.020 1 538 54 54 ARG HA H 4.133 0.020 1 539 54 54 ARG HB2 H 1.564 0.020 2 540 54 54 ARG HB3 H 1.658 0.020 2 541 54 54 ARG HG2 H 1.318 0.020 2 542 54 54 ARG HG3 H 1.435 0.020 2 543 54 54 ARG HD2 H 2.940 0.020 2 544 54 54 ARG HD3 H 3.057 0.020 2 545 54 54 ARG CA C 56.038 0.3 1 546 54 54 ARG CB C 30.441 0.3 1 547 54 54 ARG CG C 27.135 0.3 1 548 54 54 ARG CD C 42.959 0.3 1 549 54 54 ARG N N 122.136 0.3 1 550 55 55 ASN H H 8.205 0.020 1 551 55 55 ASN HA H 4.713 0.020 1 552 55 55 ASN HB2 H 2.720 0.020 2 553 55 55 ASN HB3 H 2.635 0.020 2 554 55 55 ASN HD21 H 6.845 0.020 1 555 55 55 ASN HD22 H 7.529 0.020 1 556 55 55 ASN CA C 52.873 0.3 1 557 55 55 ASN CB C 38.769 0.3 1 558 55 55 ASN N N 117.842 0.3 1 559 55 55 ASN ND2 N 112.366 0.3 1 560 56 56 ARG H H 8.246 0.020 1 561 56 56 ARG HA H 4.542 0.020 1 562 56 56 ARG HB2 H 1.695 0.020 2 563 56 56 ARG HB3 H 1.760 0.020 2 564 56 56 ARG HG2 H 1.559 0.020 2 565 56 56 ARG HG3 H 1.517 0.020 2 566 56 56 ARG HD2 H 3.117 0.020 2 567 56 56 ARG HD3 H 3.075 0.020 2 568 56 56 ARG CA C 53.765 0.3 1 569 56 56 ARG CB C 30.009 0.3 1 570 56 56 ARG CG C 26.985 0.3 1 571 56 56 ARG CD C 42.882 0.3 1 572 56 56 ARG N N 121.615 0.3 1 573 57 57 PRO HA H 4.273 0.020 1 574 57 57 PRO HB2 H 2.112 0.020 2 575 57 57 PRO HB3 H 1.698 0.020 2 576 57 57 PRO HG2 H 1.562 0.020 2 577 57 57 PRO HG3 H 1.501 0.020 2 578 57 57 PRO HD2 H 3.528 0.020 2 579 57 57 PRO HD3 H 3.572 0.020 2 580 57 57 PRO CA C 62.424 0.3 1 581 57 57 PRO CB C 31.987 0.3 1 582 57 57 PRO CG C 26.911 0.3 1 583 57 57 PRO CD C 50.314 0.3 1 584 58 58 ILE H H 8.098 0.020 1 585 58 58 ILE HA H 4.089 0.020 1 586 58 58 ILE HB H 1.275 0.020 1 587 58 58 ILE HG12 H 0.640 0.020 2 588 58 58 ILE HG13 H 1.042 0.020 2 589 58 58 ILE HG2 H 0.538 0.020 1 590 58 58 ILE HD1 H 0.065 0.020 1 591 58 58 ILE CA C 60.655 0.3 1 592 58 58 ILE CB C 37.111 0.3 1 593 58 58 ILE CG1 C 27.594 0.3 1 594 58 58 ILE CG2 C 17.546 0.3 1 595 58 58 ILE CD1 C 12.890 0.3 1 596 58 58 ILE N N 122.700 0.3 1 597 59 59 VAL H H 8.167 0.020 1 598 59 59 VAL HA H 4.549 0.020 1 599 59 59 VAL HB H 2.022 0.020 1 600 59 59 VAL HG1 H 0.873 0.020 1 601 59 59 VAL HG2 H 0.847 0.020 1 602 59 59 VAL CA C 59.613 0.3 1 603 59 59 VAL CB C 34.980 0.3 1 604 59 59 VAL CG1 C 20.713 0.3 1 605 59 59 VAL CG2 C 19.854 0.3 1 606 59 59 VAL N N 124.097 0.3 1 607 60 60 SER H H 8.592 0.020 1 608 60 60 SER HA H 5.136 0.020 1 609 60 60 SER HB2 H 3.702 0.020 2 610 60 60 SER HB3 H 3.960 0.020 2 611 60 60 SER CA C 56.467 0.3 1 612 60 60 SER CB C 64.890 0.3 1 613 60 60 SER N N 119.752 0.3 1 614 61 61 THR H H 9.214 0.020 1 615 61 61 THR HA H 4.576 0.020 1 616 61 61 THR HB H 4.186 0.020 1 617 61 61 THR HG2 H 1.194 0.020 1 618 61 61 THR CA C 61.348 0.3 1 619 61 61 THR CB C 70.276 0.3 1 620 61 61 THR CG2 C 21.589 0.3 1 621 61 61 THR N N 117.559 0.3 1 622 62 62 LYS H H 8.687 0.020 1 623 62 62 LYS HA H 5.507 0.020 1 624 62 62 LYS HB2 H 1.534 0.020 2 625 62 62 LYS HB3 H 1.496 0.020 2 626 62 62 LYS HG2 H 0.996 0.020 2 627 62 62 LYS HG3 H 1.197 0.020 2 628 62 62 LYS HD2 H 1.439 0.020 2 629 62 62 LYS HD3 H 1.554 0.020 2 630 62 62 LYS HE2 H 2.919 0.020 2 631 62 62 LYS HE3 H 2.947 0.020 2 632 62 62 LYS CA C 54.843 0.3 1 633 62 62 LYS CB C 35.211 0.3 1 634 62 62 LYS CG C 24.684 0.3 1 635 62 62 LYS CD C 29.225 0.3 1 636 62 62 LYS CE C 41.645 0.3 1 637 62 62 LYS N N 123.743 0.3 1 638 63 63 LYS H H 8.797 0.020 1 639 63 63 LYS HA H 4.595 0.020 1 640 63 63 LYS HB2 H 1.699 0.020 2 641 63 63 LYS HB3 H 1.841 0.020 2 642 63 63 LYS HG2 H 1.270 0.020 2 643 63 63 LYS HG3 H 1.363 0.020 2 644 63 63 LYS HD2 H 1.494 0.020 2 645 63 63 LYS HD3 H 1.552 0.020 2 646 63 63 LYS HE2 H 2.700 0.020 2 647 63 63 LYS HE3 H 2.729 0.020 2 648 63 63 LYS CA C 54.760 0.3 1 649 63 63 LYS CB C 36.712 0.3 1 650 63 63 LYS CG C 24.672 0.3 1 651 63 63 LYS CD C 28.661 0.3 1 652 63 63 LYS CE C 41.637 0.3 1 653 63 63 LYS N N 121.218 0.3 1 654 64 64 LEU H H 8.604 0.020 1 655 64 64 LEU HA H 4.920 0.020 1 656 64 64 LEU HB2 H 1.587 0.020 2 657 64 64 LEU HB3 H 1.415 0.020 2 658 64 64 LEU HG H 1.132 0.020 1 659 64 64 LEU HD1 H 0.671 0.020 1 660 64 64 LEU HD2 H 0.767 0.020 1 661 64 64 LEU CA C 53.797 0.3 1 662 64 64 LEU CB C 43.553 0.3 1 663 64 64 LEU CG C 26.791 0.3 1 664 64 64 LEU CD1 C 24.277 0.3 1 665 64 64 LEU CD2 C 24.751 0.3 1 666 64 64 LEU N N 124.605 0.3 1 667 65 65 ASP H H 8.455 0.020 1 668 65 65 ASP HA H 4.664 0.020 1 669 65 65 ASP HB2 H 3.379 0.020 2 670 65 65 ASP HB3 H 2.489 0.020 2 671 65 65 ASP CA C 51.824 0.3 1 672 65 65 ASP CB C 41.277 0.3 1 673 65 65 ASP N N 122.577 0.3 1 674 66 66 LYS H H 8.339 0.020 1 675 66 66 LYS HA H 4.052 0.020 1 676 66 66 LYS HB2 H 1.804 0.020 2 677 66 66 LYS HB3 H 1.857 0.020 2 678 66 66 LYS HG2 H 1.415 0.020 2 679 66 66 LYS HG3 H 1.440 0.020 2 680 66 66 LYS HD2 H 1.640 0.020 2 681 66 66 LYS HD3 H 1.619 0.020 2 682 66 66 LYS HE2 H 2.926 0.020 1 683 66 66 LYS HE3 H 2.926 0.020 1 684 66 66 LYS CA C 58.116 0.3 1 685 66 66 LYS CB C 31.677 0.3 1 686 66 66 LYS CG C 24.764 0.3 1 687 66 66 LYS CD C 28.879 0.3 1 688 66 66 LYS CE C 41.652 0.3 1 689 66 66 LYS N N 117.718 0.3 1 690 67 67 GLU H H 8.096 0.020 1 691 67 67 GLU HA H 4.323 0.020 1 692 67 67 GLU HB2 H 2.160 0.020 2 693 67 67 GLU HB3 H 2.037 0.020 2 694 67 67 GLU HG2 H 2.139 0.020 2 695 67 67 GLU HG3 H 2.213 0.020 2 696 67 67 GLU CA C 56.018 0.3 1 697 67 67 GLU CB C 29.587 0.3 1 698 67 67 GLU CG C 36.783 0.3 1 699 67 67 GLU N N 118.253 0.3 1 700 68 68 GLY H H 8.168 0.020 1 701 68 68 GLY HA2 H 4.138 0.020 2 702 68 68 GLY HA3 H 3.558 0.020 2 703 68 68 GLY CA C 45.213 0.3 1 704 68 68 GLY N N 107.960 0.3 1 705 69 69 ARG H H 8.590 0.020 1 706 69 69 ARG HA H 4.482 0.020 1 707 69 69 ARG HB2 H 1.604 0.020 2 708 69 69 ARG HB3 H 2.292 0.020 2 709 69 69 ARG HG2 H 1.488 0.020 2 710 69 69 ARG HG3 H 1.587 0.020 2 711 69 69 ARG HD2 H 3.153 0.020 2 712 69 69 ARG HD3 H 3.047 0.020 2 713 69 69 ARG CA C 54.229 0.3 1 714 69 69 ARG CB C 30.399 0.3 1 715 69 69 ARG CG C 27.047 0.3 1 716 69 69 ARG CD C 42.864 0.3 1 717 69 69 ARG N N 121.436 0.3 1 718 70 70 THR H H 8.822 0.020 1 719 70 70 THR HA H 4.298 0.020 1 720 70 70 THR HB H 3.819 0.020 1 721 70 70 THR HG2 H 0.604 0.020 1 722 70 70 THR CA C 64.365 0.3 1 723 70 70 THR CB C 68.832 0.3 1 724 70 70 THR CG2 C 21.265 0.3 1 725 70 70 THR N N 120.709 0.3 1 726 71 71 HIS H H 9.384 0.020 1 727 71 71 HIS HA H 5.138 0.020 1 728 71 71 HIS HB2 H 2.737 0.020 2 729 71 71 HIS HB3 H 3.045 0.020 2 730 71 71 HIS HD2 H 6.582 0.020 1 731 71 71 HIS HE1 H 7.600 0.020 1 732 71 71 HIS CA C 53.948 0.3 1 733 71 71 HIS CB C 31.791 0.3 1 734 71 71 HIS CD2 C 118.034 0.3 1 735 71 71 HIS CE1 C 136.621 0.3 1 736 71 71 HIS N N 127.496 0.3 1 737 72 72 HIS H H 9.076 0.020 1 738 72 72 HIS HA H 5.094 0.020 1 739 72 72 HIS HB2 H 2.662 0.020 2 740 72 72 HIS HB3 H 2.702 0.020 2 741 72 72 HIS HD2 H 6.789 0.020 1 742 72 72 HIS HE1 H 7.588 0.020 1 743 72 72 HIS CA C 54.390 0.3 1 744 72 72 HIS CB C 33.961 0.3 1 745 72 72 HIS CD2 C 117.887 0.3 1 746 72 72 HIS CE1 C 138.425 0.3 1 747 72 72 HIS N N 121.684 0.3 1 748 73 73 TYR H H 9.305 0.020 1 749 73 73 TYR HA H 5.305 0.020 1 750 73 73 TYR HB2 H 2.887 0.020 2 751 73 73 TYR HB3 H 2.983 0.020 2 752 73 73 TYR HD1 H 7.080 0.020 1 753 73 73 TYR HE1 H 6.584 0.020 1 754 73 73 TYR CA C 56.017 0.3 1 755 73 73 TYR CB C 39.479 0.3 1 756 73 73 TYR CD1 C 133.249 0.3 1 757 73 73 TYR CE1 C 117.803 0.3 1 758 73 73 TYR N N 121.287 0.3 1 759 74 74 MET H H 8.761 0.020 1 760 74 74 MET HA H 4.867 0.020 1 761 74 74 MET HB2 H 1.821 0.020 2 762 74 74 MET HB3 H 1.734 0.020 2 763 74 74 MET HG2 H 2.409 0.020 2 764 74 74 MET HG3 H 2.235 0.020 2 765 74 74 MET HE H 1.978 0.020 1 766 74 74 MET CA C 54.701 0.3 1 767 74 74 MET CB C 38.007 0.3 1 768 74 74 MET CG C 32.107 0.3 1 769 74 74 MET CE C 17.831 0.3 1 770 74 74 MET N N 124.078 0.3 1 771 75 75 ARG H H 8.427 0.020 1 772 75 75 ARG HA H 5.471 0.020 1 773 75 75 ARG HB2 H 1.409 0.020 2 774 75 75 ARG HB3 H 1.466 0.020 2 775 75 75 ARG HG2 H 1.279 0.020 2 776 75 75 ARG HG3 H 1.523 0.020 2 777 75 75 ARG HD2 H 3.007 0.020 2 778 75 75 ARG HD3 H 3.206 0.020 2 779 75 75 ARG CA C 53.340 0.3 1 780 75 75 ARG CB C 34.441 0.3 1 781 75 75 ARG CG C 27.247 0.3 1 782 75 75 ARG CD C 43.892 0.3 1 783 75 75 ARG N N 123.962 0.3 1 784 76 76 PHE H H 8.296 0.020 1 785 76 76 PHE HA H 4.621 0.020 1 786 76 76 PHE HB2 H 3.113 0.020 2 787 76 76 PHE HB3 H 3.171 0.020 2 788 76 76 PHE HD1 H 6.852 0.020 1 789 76 76 PHE HE1 H 6.525 0.020 1 790 76 76 PHE HZ H 6.730 0.020 1 791 76 76 PHE CA C 55.856 0.3 1 792 76 76 PHE CB C 39.167 0.3 1 793 76 76 PHE CD1 C 132.827 0.3 1 794 76 76 PHE CE1 C 128.449 0.3 1 795 76 76 PHE CZ C 129.867 0.3 1 796 76 76 PHE N N 114.935 0.3 1 797 77 77 HIS H H 9.190 0.020 1 798 77 77 HIS HA H 5.451 0.020 1 799 77 77 HIS HB2 H 2.368 0.020 2 800 77 77 HIS HB3 H 2.445 0.020 2 801 77 77 HIS HD2 H 6.574 0.020 1 802 77 77 HIS HE1 H 7.784 0.020 1 803 77 77 HIS CA C 54.767 0.3 1 804 77 77 HIS CB C 31.102 0.3 1 805 77 77 HIS CD2 C 117.131 0.3 1 806 77 77 HIS CE1 C 138.531 0.3 1 807 77 77 HIS N N 117.830 0.3 1 808 78 78 VAL H H 7.860 0.020 1 809 78 78 VAL HA H 5.110 0.020 1 810 78 78 VAL HB H 1.642 0.020 1 811 78 78 VAL HG1 H 0.798 0.020 1 812 78 78 VAL HG2 H 0.605 0.020 1 813 78 78 VAL CA C 59.653 0.3 1 814 78 78 VAL CB C 35.073 0.3 1 815 78 78 VAL CG1 C 21.924 0.3 1 816 78 78 VAL CG2 C 21.458 0.3 1 817 78 78 VAL N N 114.372 0.3 1 818 79 79 GLU H H 9.213 0.020 1 819 79 79 GLU HA H 5.400 0.020 1 820 79 79 GLU HB2 H 1.950 0.020 2 821 79 79 GLU HB3 H 1.976 0.020 2 822 79 79 GLU HG2 H 2.193 0.020 2 823 79 79 GLU HG3 H 2.502 0.020 2 824 79 79 GLU CA C 54.316 0.3 1 825 79 79 GLU CB C 34.060 0.3 1 826 79 79 GLU CG C 35.861 0.3 1 827 79 79 GLU N N 126.076 0.3 1 828 80 80 SER H H 9.464 0.020 1 829 80 80 SER HA H 4.892 0.020 1 830 80 80 SER HB2 H 3.561 0.020 2 831 80 80 SER HB3 H 4.600 0.020 2 832 80 80 SER CA C 54.930 0.3 1 833 80 80 SER CB C 67.503 0.3 1 834 80 80 SER N N 124.627 0.3 1 835 81 81 LYS H H 10.052 0.020 1 836 81 81 LYS HA H 4.000 0.020 1 837 81 81 LYS HB2 H 1.770 0.020 2 838 81 81 LYS HB3 H 1.954 0.020 2 839 81 81 LYS HG2 H 1.608 0.020 2 840 81 81 LYS HG3 H 1.510 0.020 2 841 81 81 LYS HD2 H 1.733 0.020 2 842 81 81 LYS HD3 H 1.625 0.020 2 843 81 81 LYS HE2 H 2.893 0.020 2 844 81 81 LYS HE3 H 2.867 0.020 2 845 81 81 LYS CA C 59.099 0.3 1 846 81 81 LYS CB C 31.721 0.3 1 847 81 81 LYS CG C 25.794 0.3 1 848 81 81 LYS CD C 28.766 0.3 1 849 81 81 LYS CE C 41.624 0.3 1 850 81 81 LYS N N 119.240 0.3 1 851 82 82 LYS H H 7.782 0.020 1 852 82 82 LYS HA H 4.365 0.020 1 853 82 82 LYS HB2 H 1.640 0.020 2 854 82 82 LYS HB3 H 1.700 0.020 2 855 82 82 LYS HG2 H 1.540 0.020 2 856 82 82 LYS HG3 H 1.330 0.020 2 857 82 82 LYS HD2 H 1.677 0.020 2 858 82 82 LYS HD3 H 1.708 0.020 2 859 82 82 LYS HE2 H 2.985 0.020 2 860 82 82 LYS HE3 H 2.958 0.020 2 861 82 82 LYS CA C 56.211 0.3 1 862 82 82 LYS CB C 36.484 0.3 1 863 82 82 LYS CG C 25.203 0.3 1 864 82 82 LYS CD C 28.561 0.3 1 865 82 82 LYS CE C 41.689 0.3 1 866 82 82 LYS N N 114.688 0.3 1 867 83 83 LYS H H 7.962 0.020 1 868 83 83 LYS HA H 4.749 0.020 1 869 83 83 LYS HB2 H 1.433 0.020 2 870 83 83 LYS HB3 H 1.727 0.020 2 871 83 83 LYS HG2 H 0.957 0.020 2 872 83 83 LYS HG3 H 1.415 0.020 2 873 83 83 LYS HD2 H 1.868 0.020 2 874 83 83 LYS HD3 H 1.491 0.020 2 875 83 83 LYS HE2 H 2.870 0.020 2 876 83 83 LYS HE3 H 2.893 0.020 2 877 83 83 LYS CA C 53.590 0.3 1 878 83 83 LYS CB C 39.218 0.3 1 879 83 83 LYS CG C 24.126 0.3 1 880 83 83 LYS CD C 28.620 0.3 1 881 83 83 LYS CE C 42.180 0.3 1 882 83 83 LYS N N 118.992 0.3 1 883 84 84 ILE H H 7.927 0.020 1 884 84 84 ILE HA H 4.556 0.020 1 885 84 84 ILE HB H 1.563 0.020 1 886 84 84 ILE HG12 H 0.793 0.020 2 887 84 84 ILE HG13 H 1.561 0.020 2 888 84 84 ILE HG2 H 0.761 0.020 1 889 84 84 ILE HD1 H 0.702 0.020 1 890 84 84 ILE CA C 60.643 0.3 1 891 84 84 ILE CB C 39.946 0.3 1 892 84 84 ILE CG1 C 27.850 0.3 1 893 84 84 ILE CG2 C 17.783 0.3 1 894 84 84 ILE CD1 C 13.836 0.3 1 895 84 84 ILE N N 118.513 0.3 1 896 85 85 ALA H H 9.211 0.020 1 897 85 85 ALA HA H 5.048 0.020 1 898 85 85 ALA HB H 1.148 0.020 1 899 85 85 ALA CA C 49.316 0.3 1 900 85 85 ALA CB C 24.205 0.3 1 901 85 85 ALA N N 127.327 0.3 1 902 86 86 LEU H H 8.312 0.020 1 903 86 86 LEU HA H 4.554 0.020 1 904 86 86 LEU HB2 H 1.486 0.020 2 905 86 86 LEU HB3 H 1.759 0.020 2 906 86 86 LEU HG H 1.199 0.020 1 907 86 86 LEU HD1 H 0.623 0.020 1 908 86 86 LEU HD2 H 0.352 0.020 1 909 86 86 LEU CA C 53.671 0.3 1 910 86 86 LEU CB C 44.396 0.3 1 911 86 86 LEU CG C 27.045 0.3 1 912 86 86 LEU CD1 C 24.365 0.3 1 913 86 86 LEU CD2 C 22.399 0.3 1 914 86 86 LEU N N 122.978 0.3 1 915 87 87 VAL H H 9.017 0.020 1 916 87 87 VAL HA H 4.244 0.020 1 917 87 87 VAL HB H 0.234 0.020 1 918 87 87 VAL HG1 H 0.387 0.020 1 919 87 87 VAL HG2 H 0.185 0.020 1 920 87 87 VAL CA C 60.226 0.3 1 921 87 87 VAL CB C 31.609 0.3 1 922 87 87 VAL CG1 C 21.606 0.3 1 923 87 87 VAL CG2 C 20.984 0.3 1 924 87 87 VAL N N 127.511 0.3 1 925 88 88 HIS H H 8.104 0.020 1 926 88 88 HIS HA H 4.687 0.020 1 927 88 88 HIS HB2 H 1.388 0.020 2 928 88 88 HIS HB3 H 1.619 0.020 2 929 88 88 HIS HD2 H 6.795 0.020 1 930 88 88 HIS HE1 H 8.153 0.020 1 931 88 88 HIS CA C 54.314 0.3 1 932 88 88 HIS CB C 33.245 0.3 1 933 88 88 HIS CD2 C 118.219 0.3 1 934 88 88 HIS CE1 C 136.007 0.3 1 935 88 88 HIS N N 124.227 0.3 1 936 89 89 LEU H H 8.600 0.020 1 937 89 89 LEU HA H 5.050 0.020 1 938 89 89 LEU HB2 H 1.518 0.020 2 939 89 89 LEU HB3 H 1.346 0.020 2 940 89 89 LEU HG H 1.572 0.020 1 941 89 89 LEU HD1 H 0.622 0.020 1 942 89 89 LEU HD2 H 0.479 0.020 1 943 89 89 LEU CA C 52.983 0.3 1 944 89 89 LEU CB C 46.355 0.3 1 945 89 89 LEU CG C 25.758 0.3 1 946 89 89 LEU CD1 C 28.079 0.3 1 947 89 89 LEU CD2 C 23.914 0.3 1 948 89 89 LEU N N 121.992 0.3 1 949 90 90 GLU H H 8.816 0.020 1 950 90 90 GLU HA H 5.253 0.020 1 951 90 90 GLU HB2 H 1.881 0.020 2 952 90 90 GLU HB3 H 1.961 0.020 2 953 90 90 GLU HG2 H 1.850 0.020 2 954 90 90 GLU HG3 H 1.886 0.020 2 955 90 90 GLU CA C 53.422 0.3 1 956 90 90 GLU CB C 33.238 0.3 1 957 90 90 GLU CG C 36.092 0.3 1 958 90 90 GLU N N 121.551 0.3 1 959 91 91 ALA H H 9.287 0.020 1 960 91 91 ALA HA H 5.385 0.020 1 961 91 91 ALA HB H 0.911 0.020 1 962 91 91 ALA CA C 49.164 0.3 1 963 91 91 ALA CB C 23.227 0.3 1 964 91 91 ALA N N 128.266 0.3 1 965 92 92 LYS H H 9.160 0.020 1 966 92 92 LYS HA H 4.884 0.020 1 967 92 92 LYS HB2 H 1.095 0.020 2 968 92 92 LYS HB3 H 1.469 0.020 2 969 92 92 LYS HG2 H 1.190 0.020 2 970 92 92 LYS HG3 H 1.149 0.020 2 971 92 92 LYS HD2 H 1.431 0.020 2 972 92 92 LYS HD3 H 1.408 0.020 2 973 92 92 LYS HE2 H 2.726 0.020 2 974 92 92 LYS HE3 H 2.711 0.020 2 975 92 92 LYS CA C 54.365 0.3 1 976 92 92 LYS CB C 36.427 0.3 1 977 92 92 LYS CG C 24.339 0.3 1 978 92 92 LYS CD C 29.270 0.3 1 979 92 92 LYS CE C 41.410 0.3 1 980 92 92 LYS N N 121.573 0.3 1 981 93 93 GLU H H 8.525 0.020 1 982 93 93 GLU HA H 4.145 0.020 1 983 93 93 GLU HB2 H 2.079 0.020 2 984 93 93 GLU HB3 H 2.038 0.020 2 985 93 93 GLU HG2 H 2.318 0.020 2 986 93 93 GLU HG3 H 2.213 0.020 2 987 93 93 GLU CA C 56.227 0.3 1 988 93 93 GLU CB C 30.986 0.3 1 989 93 93 GLU CG C 36.015 0.3 1 990 93 93 GLU N N 127.022 0.3 1 991 94 94 SER H H 8.877 0.020 1 992 94 94 SER HA H 4.416 0.020 1 993 94 94 SER HB2 H 3.755 0.020 2 994 94 94 SER HB3 H 3.838 0.020 2 995 94 94 SER CA C 57.241 0.3 1 996 94 94 SER CB C 63.634 0.3 1 997 94 94 SER N N 120.676 0.3 1 998 95 95 LYS HA H 4.212 0.020 1 999 95 95 LYS HB2 H 1.534 0.020 2 1000 95 95 LYS HB3 H 1.709 0.020 2 1001 95 95 LYS HG2 H 1.544 0.020 2 1002 95 95 LYS HG3 H 1.520 0.020 2 1003 95 95 LYS HD2 H 1.481 0.020 2 1004 95 95 LYS HD3 H 1.502 0.020 2 1005 95 95 LYS HE2 H 2.974 0.020 2 1006 95 95 LYS HE3 H 2.992 0.020 2 1007 95 95 LYS CA C 56.036 0.3 1 1008 95 95 LYS CB C 33.113 0.3 1 1009 95 95 LYS CG C 24.930 0.3 1 1010 95 95 LYS CD C 28.721 0.3 1 1011 95 95 LYS CE C 41.708 0.3 1 1012 96 96 GLN H H 8.335 0.020 1 1013 96 96 GLN HA H 4.140 0.020 1 1014 96 96 GLN HB2 H 1.942 0.020 2 1015 96 96 GLN HB3 H 1.848 0.020 2 1016 96 96 GLN HG2 H 2.300 0.020 2 1017 96 96 GLN HG3 H 2.264 0.020 2 1018 96 96 GLN HE21 H 6.836 0.020 1 1019 96 96 GLN HE22 H 7.496 0.020 1 1020 96 96 GLN CA C 56.338 0.3 1 1021 96 96 GLN CB C 28.958 0.3 1 1022 96 96 GLN CG C 33.577 0.3 1 1023 96 96 GLN N N 118.641 0.3 1 1024 96 96 GLN NE2 N 112.135 0.3 1 1025 97 97 ASN H H 8.199 0.020 1 1026 97 97 ASN HA H 4.511 0.020 1 1027 97 97 ASN HB2 H 2.826 0.020 2 1028 97 97 ASN HB3 H 2.788 0.020 2 1029 97 97 ASN HD21 H 7.517 0.020 1 1030 97 97 ASN HD22 H 6.734 0.020 1 1031 97 97 ASN CA C 53.163 0.3 1 1032 97 97 ASN CB C 38.370 0.3 1 1033 97 97 ASN N N 116.545 0.3 1 1034 97 97 ASN ND2 N 112.516 0.3 1 1035 98 98 TYR H H 7.918 0.020 1 1036 98 98 TYR HA H 4.482 0.020 1 1037 98 98 TYR HB2 H 2.978 0.020 2 1038 98 98 TYR HB3 H 2.941 0.020 2 1039 98 98 TYR HD1 H 7.083 0.020 1 1040 98 98 TYR HE1 H 6.756 0.020 1 1041 98 98 TYR CA C 57.458 0.3 1 1042 98 98 TYR CB C 38.539 0.3 1 1043 98 98 TYR CD1 C 133.104 0.3 1 1044 98 98 TYR CE1 C 118.022 0.3 1 1045 98 98 TYR N N 119.134 0.3 1 1046 99 99 GLN H H 7.992 0.020 1 1047 99 99 GLN HA H 4.440 0.020 1 1048 99 99 GLN HB2 H 1.724 0.020 2 1049 99 99 GLN HB3 H 1.808 0.020 2 1050 99 99 GLN HG2 H 2.053 0.020 2 1051 99 99 GLN HG3 H 2.028 0.020 2 1052 99 99 GLN HE21 H 6.839 0.020 1 1053 99 99 GLN HE22 H 7.596 0.020 1 1054 99 99 GLN CA C 53.092 0.3 1 1055 99 99 GLN CB C 27.891 0.3 1 1056 99 99 GLN CG C 32.511 0.3 1 1057 99 99 GLN N N 119.975 0.3 1 1058 99 99 GLN NE2 N 113.206 0.3 1 1059 100 100 PRO HA H 4.294 0.020 1 1060 100 100 PRO HB2 H 1.703 0.020 2 1061 100 100 PRO HB3 H 1.252 0.020 2 1062 100 100 PRO HG2 H 1.467 0.020 2 1063 100 100 PRO HG3 H 1.607 0.020 2 1064 100 100 PRO HD2 H 3.378 0.020 2 1065 100 100 PRO HD3 H 3.702 0.020 2 1066 100 100 PRO CA C 62.415 0.3 1 1067 100 100 PRO CB C 32.538 0.3 1 1068 100 100 PRO CG C 27.082 0.3 1 1069 100 100 PRO CD C 49.890 0.3 1 1070 101 101 ASP H H 8.225 0.020 1 1071 101 101 ASP HA H 4.654 0.020 1 1072 101 101 ASP HB2 H 2.504 0.020 2 1073 101 101 ASP HB3 H 2.409 0.020 2 1074 101 101 ASP CA C 52.845 0.3 1 1075 101 101 ASP CB C 42.316 0.3 1 1076 101 101 ASP N N 120.964 0.3 1 1077 102 102 PHE H H 9.014 0.020 1 1078 102 102 PHE HA H 4.642 0.020 1 1079 102 102 PHE HB2 H 2.702 0.020 2 1080 102 102 PHE HB3 H 3.069 0.020 2 1081 102 102 PHE HD1 H 7.085 0.020 1 1082 102 102 PHE HE1 H 7.098 0.020 1 1083 102 102 PHE HZ H 7.148 0.020 1 1084 102 102 PHE CA C 57.341 0.3 1 1085 102 102 PHE CB C 38.576 0.3 1 1086 102 102 PHE CD1 C 130.903 0.3 1 1087 102 102 PHE CE1 C 130.456 0.3 1 1088 102 102 PHE CZ C 128.839 0.3 1 1089 102 102 PHE N N 122.913 0.3 1 1090 103 103 ILE H H 8.765 0.020 1 1091 103 103 ILE HA H 4.464 0.020 1 1092 103 103 ILE HB H 1.902 0.020 1 1093 103 103 ILE HG12 H 1.131 0.020 2 1094 103 103 ILE HG13 H 0.793 0.020 2 1095 103 103 ILE HG2 H 0.818 0.020 1 1096 103 103 ILE HD1 H 0.714 0.020 1 1097 103 103 ILE CA C 60.346 0.3 1 1098 103 103 ILE CB C 39.243 0.3 1 1099 103 103 ILE CG1 C 26.656 0.3 1 1100 103 103 ILE CG2 C 17.708 0.3 1 1101 103 103 ILE CD1 C 13.197 0.3 1 1102 103 103 ILE N N 117.131 0.3 1 1103 104 104 ASN H H 7.441 0.020 1 1104 104 104 ASN HA H 4.913 0.020 1 1105 104 104 ASN HB2 H 2.722 0.020 2 1106 104 104 ASN HB3 H 2.926 0.020 2 1107 104 104 ASN HD21 H 6.708 0.020 1 1108 104 104 ASN HD22 H 7.475 0.020 1 1109 104 104 ASN CA C 52.710 0.3 1 1110 104 104 ASN CB C 41.361 0.3 1 1111 104 104 ASN N N 117.264 0.3 1 1112 104 104 ASN ND2 N 106.916 0.3 1 1113 105 105 MET H H 9.244 0.020 1 1114 105 105 MET HA H 5.484 0.020 1 1115 105 105 MET HB2 H 2.043 0.020 2 1116 105 105 MET HB3 H 1.696 0.020 2 1117 105 105 MET HG2 H 2.356 0.020 2 1118 105 105 MET HG3 H 2.409 0.020 2 1119 105 105 MET HE H 1.570 0.020 1 1120 105 105 MET CA C 56.071 0.3 1 1121 105 105 MET CB C 34.514 0.3 1 1122 105 105 MET CG C 31.547 0.3 1 1123 105 105 MET CE C 17.631 0.3 1 1124 105 105 MET N N 125.685 0.3 1 1125 106 106 TYR H H 8.893 0.020 1 1126 106 106 TYR HA H 5.438 0.020 1 1127 106 106 TYR HB2 H 2.007 0.020 2 1128 106 106 TYR HB3 H 2.230 0.020 2 1129 106 106 TYR HD2 H 6.559 0.020 1 1130 106 106 TYR HE2 H 6.272 0.020 1 1131 106 106 TYR CA C 54.552 0.3 1 1132 106 106 TYR CB C 40.104 0.3 1 1133 106 106 TYR CD2 C 133.099 0.3 1 1134 106 106 TYR CE2 C 118.001 0.3 1 1135 106 106 TYR N N 125.856 0.3 1 1136 107 107 VAL H H 9.041 0.020 1 1137 107 107 VAL HA H 4.957 0.020 1 1138 107 107 VAL HB H 1.868 0.020 1 1139 107 107 VAL HG1 H 0.682 0.020 1 1140 107 107 VAL HG2 H 0.785 0.020 1 1141 107 107 VAL CA C 60.008 0.3 1 1142 107 107 VAL CB C 35.319 0.3 1 1143 107 107 VAL CG1 C 21.491 0.3 1 1144 107 107 VAL CG2 C 22.078 0.3 1 1145 107 107 VAL N N 117.033 0.3 1 1146 108 108 ASP H H 9.382 0.020 1 1147 108 108 ASP HA H 5.240 0.020 1 1148 108 108 ASP HB2 H 2.630 0.020 2 1149 108 108 ASP HB3 H 2.569 0.020 2 1150 108 108 ASP CA C 52.975 0.3 1 1151 108 108 ASP CB C 42.245 0.3 1 1152 108 108 ASP N N 129.995 0.3 1 1153 109 109 VAL H H 9.181 0.020 1 1154 109 109 VAL HA H 4.464 0.020 1 1155 109 109 VAL HB H 1.853 0.020 1 1156 109 109 VAL HG1 H 0.861 0.020 1 1157 109 109 VAL HG2 H 0.699 0.020 1 1158 109 109 VAL CA C 58.694 0.3 1 1159 109 109 VAL CB C 33.061 0.3 1 1160 109 109 VAL CG1 C 20.786 0.3 1 1161 109 109 VAL CG2 C 21.636 0.3 1 1162 109 109 VAL N N 129.641 0.3 1 1163 110 110 PRO HA H 4.288 0.020 1 1164 110 110 PRO HB2 H 2.312 0.020 2 1165 110 110 PRO HB3 H 1.875 0.020 2 1166 110 110 PRO HG2 H 2.034 0.020 2 1167 110 110 PRO HG3 H 2.224 0.020 2 1168 110 110 PRO HD2 H 4.135 0.020 2 1169 110 110 PRO HD3 H 3.584 0.020 2 1170 110 110 PRO CA C 64.107 0.3 1 1171 110 110 PRO CB C 31.557 0.3 1 1172 110 110 PRO CG C 27.719 0.3 1 1173 110 110 PRO CD C 52.214 0.3 1 1174 111 111 GLY H H 8.839 0.020 1 1175 111 111 GLY HA2 H 4.214 0.020 2 1176 111 111 GLY HA3 H 3.603 0.020 2 1177 111 111 GLY CA C 44.872 0.3 1 1178 111 111 GLY N N 112.873 0.3 1 1179 112 112 GLU H H 8.136 0.020 1 1180 112 112 GLU HA H 4.858 0.020 1 1181 112 112 GLU HB2 H 2.114 0.020 2 1182 112 112 GLU HB3 H 1.816 0.020 2 1183 112 112 GLU HG2 H 1.971 0.020 2 1184 112 112 GLU HG3 H 2.028 0.020 2 1185 112 112 GLU CA C 52.732 0.3 1 1186 112 112 GLU CB C 31.513 0.3 1 1187 112 112 GLU CG C 34.443 0.3 1 1188 112 112 GLU N N 118.157 0.3 1 1189 113 113 LYS H H 8.847 0.020 1 1190 113 113 LYS HA H 4.208 0.020 1 1191 113 113 LYS HB2 H 1.795 0.020 2 1192 113 113 LYS HB3 H 1.762 0.020 2 1193 113 113 LYS HG2 H 1.290 0.020 2 1194 113 113 LYS HG3 H 1.318 0.020 2 1195 113 113 LYS HD2 H 1.499 0.020 2 1196 113 113 LYS HD3 H 1.469 0.020 2 1197 113 113 LYS HE2 H 2.745 0.020 2 1198 113 113 LYS HE3 H 2.784 0.020 2 1199 113 113 LYS CA C 55.810 0.3 1 1200 113 113 LYS CB C 32.157 0.3 1 1201 113 113 LYS CG C 24.543 0.3 1 1202 113 113 LYS CD C 28.839 0.3 1 1203 113 113 LYS CE C 41.413 0.3 1 1204 113 113 LYS N N 121.944 0.3 1 1205 114 114 ARG H H 8.539 0.020 1 1206 114 114 ARG HA H 4.064 0.020 1 1207 114 114 ARG HB2 H 1.924 0.020 2 1208 114 114 ARG HB3 H 1.386 0.020 2 1209 114 114 ARG HG2 H 1.063 0.020 2 1210 114 114 ARG HG3 H 0.951 0.020 2 1211 114 114 ARG HD2 H 2.724 0.020 2 1212 114 114 ARG HD3 H 2.589 0.020 2 1213 114 114 ARG CA C 57.914 0.3 1 1214 114 114 ARG CB C 30.627 0.3 1 1215 114 114 ARG CG C 24.660 0.3 1 1216 114 114 ARG CD C 41.714 0.3 1 1217 114 114 ARG N N 126.520 0.3 1 1218 115 115 TYR H H 8.333 0.020 1 1219 115 115 TYR HA H 4.671 0.020 1 1220 115 115 TYR HB2 H 2.711 0.020 2 1221 115 115 TYR HB3 H 2.912 0.020 2 1222 115 115 TYR HD1 H 6.888 0.020 1 1223 115 115 TYR HE1 H 6.696 0.020 3 1224 115 115 TYR HE2 H 6.701 0.020 3 1225 115 115 TYR CA C 56.519 0.3 1 1226 115 115 TYR CB C 40.193 0.3 1 1227 115 115 TYR CD1 C 132.637 0.3 1 1228 115 115 TYR CE1 C 118.860 0.3 1 1229 115 115 TYR N N 128.478 0.3 1 1230 116 116 TYR H H 8.740 0.020 1 1231 116 116 TYR HA H 4.553 0.020 1 1232 116 116 TYR HB2 H 2.682 0.020 2 1233 116 116 TYR HB3 H 2.456 0.020 2 1234 116 116 TYR HD1 H 7.234 0.020 1 1235 116 116 TYR HE1 H 6.790 0.020 3 1236 116 116 TYR HE2 H 6.792 0.020 3 1237 116 116 TYR CA C 58.502 0.3 1 1238 116 116 TYR CB C 38.842 0.3 1 1239 116 116 TYR CD1 C 133.537 0.3 1 1240 116 116 TYR CE1 C 118.410 0.3 1 1241 116 116 TYR N N 127.101 0.3 1 1242 117 117 LEU H H 8.427 0.020 1 1243 117 117 LEU HA H 4.394 0.020 1 1244 117 117 LEU HB2 H 1.362 0.020 2 1245 117 117 LEU HB3 H 1.710 0.020 2 1246 117 117 LEU HG H 1.713 0.020 1 1247 117 117 LEU HD1 H 0.965 0.020 1 1248 117 117 LEU HD2 H 0.906 0.020 1 1249 117 117 LEU CA C 57.384 0.3 1 1250 117 117 LEU CB C 43.272 0.3 1 1251 117 117 LEU CG C 29.712 0.3 1 1252 117 117 LEU CD1 C 25.989 0.3 1 1253 117 117 LEU CD2 C 26.417 0.3 1 1254 117 117 LEU N N 125.574 0.3 1 1255 118 118 ILE H H 7.983 0.020 1 1256 118 118 ILE HA H 4.199 0.020 1 1257 118 118 ILE HB H 1.609 0.020 1 1258 118 118 ILE HG12 H 1.114 0.020 2 1259 118 118 ILE HG13 H 1.302 0.020 2 1260 118 118 ILE HG2 H 0.660 0.020 1 1261 118 118 ILE HD1 H 0.811 0.020 1 1262 118 118 ILE CA C 60.074 0.3 1 1263 118 118 ILE CB C 40.895 0.3 1 1264 118 118 ILE CG1 C 26.970 0.3 1 1265 118 118 ILE CG2 C 16.502 0.3 1 1266 118 118 ILE CD1 C 13.825 0.3 1 1267 118 118 ILE N N 118.478 0.3 1 1268 119 119 LYS H H 8.550 0.020 1 1269 119 119 LYS HA H 4.778 0.020 1 1270 119 119 LYS HB2 H 1.693 0.020 2 1271 119 119 LYS HB3 H 1.681 0.020 2 1272 119 119 LYS HG2 H 1.417 0.020 2 1273 119 119 LYS HG3 H 1.374 0.020 2 1274 119 119 LYS HD2 H 1.624 0.020 2 1275 119 119 LYS HD3 H 1.608 0.020 2 1276 119 119 LYS HE2 H 2.924 0.020 2 1277 119 119 LYS HE3 H 2.956 0.020 2 1278 119 119 LYS CA C 53.232 0.3 1 1279 119 119 LYS CB C 32.581 0.3 1 1280 119 119 LYS CG C 24.726 0.3 1 1281 119 119 LYS CD C 28.913 0.3 1 1282 119 119 LYS CE C 41.608 0.3 1 1283 119 119 LYS N N 127.589 0.3 1 1284 120 120 PRO HA H 4.534 0.020 1 1285 120 120 PRO HB2 H 2.205 0.020 2 1286 120 120 PRO HB3 H 1.775 0.020 2 1287 120 120 PRO HG2 H 1.900 0.020 2 1288 120 120 PRO HG3 H 1.846 0.020 2 1289 120 120 PRO HD2 H 4.048 0.020 2 1290 120 120 PRO HD3 H 3.281 0.020 2 1291 120 120 PRO CA C 62.395 0.3 1 1292 120 120 PRO CB C 32.059 0.3 1 1293 120 120 PRO CG C 27.052 0.3 1 1294 120 120 PRO CD C 50.778 0.3 1 1295 121 121 LYS H H 8.406 0.020 1 1296 121 121 LYS HA H 4.136 0.020 1 1297 121 121 LYS HB2 H 1.604 0.020 2 1298 121 121 LYS HB3 H 1.383 0.020 2 1299 121 121 LYS HG2 H 0.944 0.020 2 1300 121 121 LYS HG3 H 1.063 0.020 2 1301 121 121 LYS HD2 H 1.264 0.020 2 1302 121 121 LYS HD3 H 1.200 0.020 2 1303 121 121 LYS HE2 H 2.578 0.020 2 1304 121 121 LYS HE3 H 2.599 0.020 2 1305 121 121 LYS CA C 55.840 0.3 1 1306 121 121 LYS CB C 33.162 0.3 1 1307 121 121 LYS CG C 24.563 0.3 1 1308 121 121 LYS CD C 28.692 0.3 1 1309 121 121 LYS CE C 41.482 0.3 1 1310 121 121 LYS N N 122.191 0.3 1 1311 122 122 LEU H H 8.158 0.020 1 1312 122 122 LEU HA H 4.219 0.020 1 1313 122 122 LEU HB2 H 1.388 0.020 2 1314 122 122 LEU HB3 H 1.479 0.020 2 1315 122 122 LEU HG H 1.393 0.020 1 1316 122 122 LEU HD1 H 0.791 0.020 1 1317 122 122 LEU HD2 H 0.742 0.020 1 1318 122 122 LEU CA C 54.494 0.3 1 1319 122 122 LEU CB C 41.990 0.3 1 1320 122 122 LEU CG C 27.051 0.3 1 1321 122 122 LEU CD1 C 24.474 0.3 1 1322 122 122 LEU CD2 C 23.127 0.3 1 1323 122 122 LEU N N 122.972 0.3 1 1324 123 123 HIS H H 8.172 0.020 1 1325 123 123 HIS HA H 4.776 0.020 1 1326 123 123 HIS HB2 H 3.000 0.020 2 1327 123 123 HIS HB3 H 2.898 0.020 2 1328 123 123 HIS HD2 H 6.945 0.020 1 1329 123 123 HIS HE1 H 7.763 0.020 1 1330 123 123 HIS CA C 53.651 0.3 1 1331 123 123 HIS CB C 30.145 0.3 1 1332 123 123 HIS CD2 C 120.327 0.3 1 1333 123 123 HIS CE1 C 137.999 0.3 1 1334 123 123 HIS N N 121.608 0.3 1 1335 124 124 PRO HA H 4.085 0.020 1 1336 124 124 PRO HB2 H 1.892 0.020 2 1337 124 124 PRO HB3 H 1.904 0.020 2 1338 124 124 PRO HG2 H 1.723 0.020 2 1339 124 124 PRO HG3 H 1.689 0.020 2 1340 124 124 PRO HD2 H 3.319 0.020 2 1341 124 124 PRO HD3 H 3.410 0.020 2 1342 124 124 PRO CA C 62.119 0.3 1 1343 124 124 PRO CB C 33.900 0.3 1 1344 124 124 PRO CG C 24.453 0.3 1 1345 124 124 PRO CD C 49.689 0.3 1 1346 125 125 VAL H H 8.361 0.020 1 1347 125 125 VAL HA H 4.085 0.020 1 1348 125 125 VAL HB H 2.020 0.020 1 1349 125 125 VAL HG1 H 0.869 0.020 1 1350 125 125 VAL HG2 H 0.876 0.020 1 1351 125 125 VAL CA C 61.791 0.3 1 1352 125 125 VAL CB C 32.635 0.3 1 1353 125 125 VAL CG1 C 20.805 0.3 1 1354 125 125 VAL CG2 C 20.210 0.3 1 1355 125 125 VAL N N 120.758 0.3 1 1356 126 126 SER H H 8.323 0.020 1 1357 126 126 SER HA H 4.417 0.020 1 1358 126 126 SER HB2 H 3.749 0.020 2 1359 126 126 SER HB3 H 3.768 0.020 2 1360 126 126 SER CA C 57.522 0.3 1 1361 126 126 SER CB C 63.634 0.3 1 1362 126 126 SER N N 119.450 0.3 1 1363 127 127 ASN H H 8.063 0.020 1 1364 127 127 ASN HA H 4.403 0.020 1 1365 127 127 ASN HB2 H 2.591 0.020 2 1366 127 127 ASN HB3 H 2.675 0.020 2 1367 127 127 ASN HD21 H 7.388 0.020 1 1368 127 127 ASN HD22 H 6.841 0.020 1 1369 127 127 ASN CA C 54.480 0.3 1 1370 127 127 ASN CB C 39.937 0.3 1 1371 127 127 ASN N N 126.326 0.3 1 1372 127 127 ASN ND2 N 112.030 0.3 1 stop_ save_