data_11210 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the first PDZ domain of amyloid beta A4 precursor protein-binding family A, member 1 ; _BMRB_accession_number 11210 _BMRB_flat_file_name bmr11210.str _Entry_type original _Submission_date 2010-07-22 _Accession_date 2010-07-23 _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 Qin X. . . 2 Hayashi F. . . 3 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 543 "13C chemical shifts" 406 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-21 original author . stop_ _Original_release_date 2011-07-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the first PDZ domain of amyloid beta A4 precursor protein-binding family A, member 1 ; _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 Qin X. . . 2 Hayashi F. . . 3 Yokoyama S. . . stop_ _Journal_abbreviation . _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 'amyloid beta (A4) precursor protein-binding, family A, member 1 (X11)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ domain of amyloid beta (A4) precursor protein-binding, family A, member 1 (X11)' $entity_1 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PDZ domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GSSGSSGDVFIEKQKGEILG VVIVESGWGSILPTVIIANM MHGGPAEKSGKLNIGDQIMS INGTSLVGLPLSTCQSIIKG LKNQSRVKLNIVSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASP 9 VAL 10 PHE 11 ILE 12 GLU 13 LYS 14 GLN 15 LYS 16 GLY 17 GLU 18 ILE 19 LEU 20 GLY 21 VAL 22 VAL 23 ILE 24 VAL 25 GLU 26 SER 27 GLY 28 TRP 29 GLY 30 SER 31 ILE 32 LEU 33 PRO 34 THR 35 VAL 36 ILE 37 ILE 38 ALA 39 ASN 40 MET 41 MET 42 HIS 43 GLY 44 GLY 45 PRO 46 ALA 47 GLU 48 LYS 49 SER 50 GLY 51 LYS 52 LEU 53 ASN 54 ILE 55 GLY 56 ASP 57 GLN 58 ILE 59 MET 60 SER 61 ILE 62 ASN 63 GLY 64 THR 65 SER 66 LEU 67 VAL 68 GLY 69 LEU 70 PRO 71 LEU 72 SER 73 THR 74 CYS 75 GLN 76 SER 77 ILE 78 ILE 79 LYS 80 GLY 81 LEU 82 LYS 83 ASN 84 GLN 85 SER 86 ARG 87 VAL 88 LYS 89 LEU 90 ASN 91 ILE 92 VAL 93 SER 94 GLY 95 PRO 96 SER 97 SER 98 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-20 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 1U37 "Auto-Inhibition Mechanism Of X11sMINTS FAMILY SCAFFOLD Proteins Revealed By The Closed Conformation Of The Tandem Pdz Domains" 86.73 89 100.00 100.00 8.85e-51 PDB 1U38 "Auto-Inhibition Mechanism Of X11sMINTS FAMILY SCAFFOLD Proteins Revealed By The Closed Conformation Of The Tandem Pdz Domains" 86.73 89 100.00 100.00 8.85e-51 PDB 1U3B "Auto-Inhibition Mechanism Of X11sMINTS FAMILY SCAFFOLD Proteins Revealed By The Closed Conformation Of The Tandem Pdz Domains" 89.80 185 97.73 97.73 4.32e-51 PDB 1X45 "Solution Structure Of The First Pdz Domain Of Amyloid Beta A4 Precursor Protein-Binding Family A, Member 1" 100.00 98 100.00 100.00 7.25e-59 DBJ BAE28008 "unnamed protein product [Mus musculus]" 89.80 842 97.73 97.73 1.23e-48 DBJ BAE28031 "unnamed protein product [Mus musculus]" 89.80 843 97.73 97.73 1.25e-48 GB AAC05303 "Mint1 [Rattus norvegicus]" 89.80 839 97.73 97.73 4.62e-49 GB AAC39766 "adaptor protein X11alpha [Homo sapiens]" 89.80 837 97.73 97.73 6.35e-49 GB AAI41182 "Apba1 protein [Mus musculus]" 89.80 842 97.73 97.73 1.23e-48 GB AAI56048 "Amyloid beta (A4) precursor protein-binding, family A, member 1, partial [synthetic construct]" 89.80 837 97.73 97.73 6.35e-49 GB AAI57031 "Amyloid beta (A4) precursor protein-binding, family A, member 1 [synthetic construct]" 89.80 837 97.73 97.73 6.35e-49 REF NP_001154 "amyloid beta A4 precursor protein-binding family A member 1 [Homo sapiens]" 89.80 837 97.73 97.73 6.35e-49 REF NP_113967 "amyloid beta A4 precursor protein-binding family A member 1 [Rattus norvegicus]" 89.80 839 97.73 97.73 4.62e-49 REF NP_796008 "amyloid beta A4 precursor protein-binding family A member 1 [Mus musculus]" 89.80 842 97.73 97.73 1.23e-48 REF XP_001138890 "PREDICTED: amyloid beta A4 precursor protein-binding family A member 1 isoform X1 [Pan troglodytes]" 89.80 837 97.73 97.73 4.73e-49 REF XP_001365486 "PREDICTED: amyloid beta A4 precursor protein-binding family A member 1 isoform X1 [Monodelphis domestica]" 89.80 860 97.73 97.73 4.37e-47 SP B2RUJ5 "RecName: Full=Amyloid beta A4 precursor protein-binding family A member 1; AltName: Full=Adapter protein X11alpha; AltName: Ful" 89.80 842 97.73 97.73 1.23e-48 SP O35430 "RecName: Full=Amyloid beta A4 precursor protein-binding family A member 1; AltName: Full=Adapter protein X11alpha; AltName: Ful" 89.80 839 97.73 97.73 4.62e-49 SP Q02410 "RecName: Full=Amyloid beta A4 precursor protein-binding family A member 1; AltName: Full=Adapter protein X11alpha; AltName: Ful" 89.80 837 97.73 97.73 6.35e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P050118-02 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.55mM 13C, 15N-labeled {protein;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% NaN3 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.55 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio F.r' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9296 loop_ _Vendor _Address _Electronic_address 'Kobayashi N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $VNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'PDZ domain of amyloid beta (A4) precursor protein-binding, family A, member 1 (X11)' _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 4 4 GLY HA2 H 4.038 0.030 1 2 4 4 GLY HA3 H 4.038 0.030 1 3 4 4 GLY C C 174.114 0.300 1 4 4 4 GLY CA C 45.509 0.300 1 5 5 5 SER H H 8.354 0.030 1 6 5 5 SER HA H 4.591 0.030 1 7 5 5 SER HB2 H 3.878 0.030 1 8 5 5 SER HB3 H 3.878 0.030 1 9 5 5 SER C C 174.203 0.300 1 10 5 5 SER CA C 58.131 0.300 1 11 5 5 SER CB C 64.162 0.300 1 12 5 5 SER N N 116.079 0.300 1 13 6 6 SER H H 8.421 0.030 1 14 6 6 SER HA H 4.807 0.030 1 15 6 6 SER HB2 H 3.903 0.030 1 16 6 6 SER HB3 H 3.903 0.030 1 17 6 6 SER C C 174.450 0.300 1 18 6 6 SER CA C 58.344 0.300 1 19 6 6 SER CB C 64.528 0.300 1 20 6 6 SER N N 118.025 0.300 1 21 7 7 GLY H H 8.540 0.030 1 22 7 7 GLY HA2 H 4.186 0.030 2 23 7 7 GLY HA3 H 4.002 0.030 2 24 7 7 GLY C C 172.833 0.300 1 25 7 7 GLY CA C 45.184 0.300 1 26 7 7 GLY N N 110.350 0.300 1 27 8 8 ASP H H 8.205 0.030 1 28 8 8 ASP HA H 5.242 0.030 1 29 8 8 ASP HB2 H 2.557 0.030 2 30 8 8 ASP HB3 H 2.046 0.030 2 31 8 8 ASP C C 176.489 0.300 1 32 8 8 ASP CA C 54.418 0.300 1 33 8 8 ASP CB C 41.841 0.300 1 34 8 8 ASP N N 120.564 0.300 1 35 9 9 VAL H H 9.219 0.030 1 36 9 9 VAL HA H 4.335 0.030 1 37 9 9 VAL HB H 1.837 0.030 1 38 9 9 VAL HG1 H 0.830 0.030 1 39 9 9 VAL HG2 H 0.834 0.030 1 40 9 9 VAL C C 173.480 0.300 1 41 9 9 VAL CA C 60.837 0.300 1 42 9 9 VAL CB C 35.527 0.300 1 43 9 9 VAL CG1 C 21.624 0.300 2 44 9 9 VAL CG2 C 20.702 0.300 2 45 9 9 VAL N N 122.043 0.300 1 46 10 10 PHE H H 8.711 0.030 1 47 10 10 PHE HA H 5.396 0.030 1 48 10 10 PHE HB2 H 2.891 0.030 2 49 10 10 PHE HB3 H 2.774 0.030 2 50 10 10 PHE HD1 H 7.139 0.030 1 51 10 10 PHE HD2 H 7.139 0.030 1 52 10 10 PHE HE1 H 7.324 0.030 1 53 10 10 PHE HE2 H 7.324 0.030 1 54 10 10 PHE HZ H 7.277 0.030 1 55 10 10 PHE C C 175.201 0.300 1 56 10 10 PHE CA C 56.456 0.300 1 57 10 10 PHE CB C 40.982 0.300 1 58 10 10 PHE CD1 C 131.574 0.300 1 59 10 10 PHE CD2 C 131.574 0.300 1 60 10 10 PHE CE1 C 131.023 0.300 1 61 10 10 PHE CE2 C 131.023 0.300 1 62 10 10 PHE CZ C 129.257 0.300 1 63 10 10 PHE N N 123.696 0.300 1 64 11 11 ILE H H 9.173 0.030 1 65 11 11 ILE HA H 4.453 0.030 1 66 11 11 ILE HB H 1.652 0.030 1 67 11 11 ILE HD1 H 0.693 0.030 1 68 11 11 ILE HG12 H 1.226 0.030 1 69 11 11 ILE HG13 H 1.226 0.030 1 70 11 11 ILE HG2 H 0.656 0.030 1 71 11 11 ILE C C 174.880 0.300 1 72 11 11 ILE CA C 58.620 0.300 1 73 11 11 ILE CB C 40.007 0.300 1 74 11 11 ILE CD1 C 12.300 0.300 1 75 11 11 ILE CG1 C 27.638 0.300 1 76 11 11 ILE CG2 C 17.106 0.300 1 77 11 11 ILE N N 123.677 0.300 1 78 12 12 GLU H H 8.844 0.030 1 79 12 12 GLU HA H 4.981 0.030 1 80 12 12 GLU HB2 H 2.086 0.030 2 81 12 12 GLU HB3 H 1.918 0.030 2 82 12 12 GLU HG2 H 2.320 0.030 2 83 12 12 GLU HG3 H 2.224 0.030 2 84 12 12 GLU C C 175.029 0.300 1 85 12 12 GLU CA C 55.044 0.300 1 86 12 12 GLU CB C 30.764 0.300 1 87 12 12 GLU CG C 36.326 0.300 1 88 12 12 GLU N N 127.968 0.300 1 89 13 13 LYS H H 8.882 0.030 1 90 13 13 LYS HA H 4.861 0.030 1 91 13 13 LYS HB2 H 2.086 0.030 2 92 13 13 LYS HB3 H 1.537 0.030 2 93 13 13 LYS HD2 H 1.312 0.030 1 94 13 13 LYS HD3 H 1.312 0.030 1 95 13 13 LYS HE2 H 2.579 0.030 2 96 13 13 LYS HE3 H 2.676 0.030 2 97 13 13 LYS HG2 H 1.073 0.030 2 98 13 13 LYS HG3 H 1.419 0.030 2 99 13 13 LYS C C 174.065 0.300 1 100 13 13 LYS CA C 54.278 0.300 1 101 13 13 LYS CB C 34.361 0.300 1 102 13 13 LYS CD C 29.475 0.300 1 103 13 13 LYS CE C 41.934 0.300 1 104 13 13 LYS CG C 20.916 0.300 1 105 13 13 LYS N N 120.575 0.300 1 106 14 14 GLN H H 9.128 0.030 1 107 14 14 GLN HA H 4.500 0.030 1 108 14 14 GLN HB2 H 2.046 0.030 2 109 14 14 GLN HB3 H 1.741 0.030 2 110 14 14 GLN HE21 H 6.878 0.030 2 111 14 14 GLN HE22 H 7.624 0.030 2 112 14 14 GLN HG2 H 2.434 0.030 2 113 14 14 GLN HG3 H 2.359 0.030 2 114 14 14 GLN C C 178.661 0.300 1 115 14 14 GLN CA C 54.560 0.300 1 116 14 14 GLN CB C 29.553 0.300 1 117 14 14 GLN CG C 33.942 0.300 1 118 14 14 GLN N N 117.201 0.300 1 119 14 14 GLN NE2 N 113.419 0.300 1 120 15 15 LYS H H 8.959 0.030 1 121 15 15 LYS HA H 3.854 0.030 1 122 15 15 LYS HB2 H 1.713 0.030 1 123 15 15 LYS HB3 H 1.713 0.030 1 124 15 15 LYS HD2 H 1.700 0.030 1 125 15 15 LYS HD3 H 1.700 0.030 1 126 15 15 LYS HE2 H 3.013 0.030 1 127 15 15 LYS HE3 H 3.013 0.030 1 128 15 15 LYS HG2 H 1.434 0.030 2 129 15 15 LYS HG3 H 1.119 0.030 2 130 15 15 LYS C C 177.079 0.300 1 131 15 15 LYS CA C 59.047 0.300 1 132 15 15 LYS CB C 31.704 0.300 1 133 15 15 LYS CD C 29.544 0.300 1 134 15 15 LYS CE C 41.955 0.300 1 135 15 15 LYS CG C 25.692 0.300 1 136 15 15 LYS N N 125.427 0.300 1 137 16 16 GLY H H 8.850 0.030 1 138 16 16 GLY HA2 H 4.468 0.030 2 139 16 16 GLY HA3 H 3.454 0.030 2 140 16 16 GLY C C 173.429 0.300 1 141 16 16 GLY CA C 45.184 0.300 1 142 16 16 GLY N N 115.100 0.300 1 143 17 17 GLU H H 7.495 0.030 1 144 17 17 GLU HA H 4.757 0.030 1 145 17 17 GLU HB2 H 2.126 0.030 2 146 17 17 GLU HB3 H 1.991 0.030 2 147 17 17 GLU HG2 H 2.240 0.030 2 148 17 17 GLU HG3 H 2.444 0.030 2 149 17 17 GLU C C 176.825 0.300 1 150 17 17 GLU CA C 54.353 0.300 1 151 17 17 GLU CB C 31.738 0.300 1 152 17 17 GLU CG C 36.332 0.300 1 153 17 17 GLU N N 119.249 0.300 1 154 18 18 ILE H H 8.392 0.030 1 155 18 18 ILE HA H 4.230 0.030 1 156 18 18 ILE HB H 2.209 0.030 1 157 18 18 ILE HD1 H 0.996 0.030 1 158 18 18 ILE HG12 H 1.305 0.030 2 159 18 18 ILE HG13 H 1.174 0.030 2 160 18 18 ILE HG2 H 1.088 0.030 1 161 18 18 ILE C C 175.839 0.300 1 162 18 18 ILE CA C 61.856 0.300 1 163 18 18 ILE CB C 38.511 0.300 1 164 18 18 ILE CD1 C 14.317 0.300 1 165 18 18 ILE CG1 C 25.214 0.300 1 166 18 18 ILE CG2 C 18.454 0.300 1 167 18 18 ILE N N 119.185 0.300 1 168 19 19 LEU H H 8.813 0.030 1 169 19 19 LEU HA H 3.838 0.030 1 170 19 19 LEU HB2 H 1.816 0.030 2 171 19 19 LEU HB3 H 1.223 0.030 2 172 19 19 LEU HD1 H 0.764 0.030 1 173 19 19 LEU HD2 H 0.818 0.030 1 174 19 19 LEU HG H 1.588 0.030 1 175 19 19 LEU C C 175.796 0.300 1 176 19 19 LEU CA C 57.460 0.300 1 177 19 19 LEU CB C 42.224 0.300 1 178 19 19 LEU CD1 C 25.427 0.300 2 179 19 19 LEU CD2 C 23.655 0.300 2 180 19 19 LEU CG C 27.199 0.300 1 181 19 19 LEU N N 120.066 0.300 1 182 20 20 GLY H H 8.545 0.030 1 183 20 20 GLY HA2 H 4.177 0.030 2 184 20 20 GLY HA3 H 3.806 0.030 2 185 20 20 GLY C C 176.589 0.300 1 186 20 20 GLY CA C 46.495 0.300 1 187 20 20 GLY N N 103.180 0.300 1 188 21 21 VAL H H 7.720 0.030 1 189 21 21 VAL HA H 4.940 0.030 1 190 21 21 VAL HB H 1.855 0.030 1 191 21 21 VAL HG1 H 0.674 0.030 1 192 21 21 VAL HG2 H 0.707 0.030 1 193 21 21 VAL C C 173.034 0.300 1 194 21 21 VAL CA C 59.330 0.300 1 195 21 21 VAL CB C 35.823 0.300 1 196 21 21 VAL CG1 C 22.288 0.300 2 197 21 21 VAL CG2 C 20.265 0.300 2 198 21 21 VAL N N 114.108 0.300 1 199 22 22 VAL H H 8.228 0.030 1 200 22 22 VAL HA H 4.430 0.030 1 201 22 22 VAL HB H 1.718 0.030 1 202 22 22 VAL HG1 H 0.923 0.030 1 203 22 22 VAL HG2 H 0.866 0.030 1 204 22 22 VAL C C 176.120 0.300 1 205 22 22 VAL CA C 61.509 0.300 1 206 22 22 VAL CB C 33.974 0.300 1 207 22 22 VAL CG1 C 20.774 0.300 2 208 22 22 VAL CG2 C 20.874 0.300 2 209 22 22 VAL N N 124.680 0.300 1 210 23 23 ILE H H 8.882 0.030 1 211 23 23 ILE HA H 5.641 0.030 1 212 23 23 ILE HB H 1.647 0.030 1 213 23 23 ILE HD1 H 0.632 0.030 1 214 23 23 ILE HG12 H 1.594 0.030 2 215 23 23 ILE HG13 H 1.057 0.030 2 216 23 23 ILE HG2 H 0.625 0.030 1 217 23 23 ILE C C 174.237 0.300 1 218 23 23 ILE CA C 58.504 0.300 1 219 23 23 ILE CB C 42.450 0.300 1 220 23 23 ILE CD1 C 15.709 0.300 1 221 23 23 ILE CG1 C 25.081 0.300 1 222 23 23 ILE CG2 C 18.228 0.300 1 223 23 23 ILE N N 120.368 0.300 1 224 24 24 VAL H H 8.433 0.030 1 225 24 24 VAL HA H 4.561 0.030 1 226 24 24 VAL HB H 2.277 0.030 1 227 24 24 VAL HG1 H 0.846 0.030 1 228 24 24 VAL HG2 H 0.799 0.030 1 229 24 24 VAL C C 174.700 0.300 1 230 24 24 VAL CA C 59.169 0.300 1 231 24 24 VAL CB C 36.139 0.300 1 232 24 24 VAL CG1 C 21.633 0.300 2 233 24 24 VAL CG2 C 18.945 0.300 2 234 24 24 VAL N N 112.666 0.300 1 235 25 25 GLU H H 8.996 0.030 1 236 25 25 GLU HA H 4.468 0.030 1 237 25 25 GLU HB2 H 2.211 0.030 2 238 25 25 GLU HB3 H 2.042 0.030 2 239 25 25 GLU HG2 H 2.448 0.030 2 240 25 25 GLU HG3 H 2.396 0.030 2 241 25 25 GLU C C 176.813 0.300 1 242 25 25 GLU CA C 57.862 0.300 1 243 25 25 GLU CB C 30.572 0.300 1 244 25 25 GLU CG C 37.712 0.300 1 245 25 25 GLU N N 120.673 0.300 1 246 26 26 SER H H 8.192 0.030 1 247 26 26 SER HA H 4.090 0.030 1 248 26 26 SER HB2 H 3.784 0.030 2 249 26 26 SER HB3 H 3.605 0.030 2 250 26 26 SER C C 174.417 0.300 1 251 26 26 SER CA C 60.300 0.300 1 252 26 26 SER CB C 64.526 0.300 1 253 26 26 SER N N 117.224 0.300 1 254 27 27 GLY H H 8.492 0.030 1 255 27 27 GLY HA2 H 4.075 0.030 2 256 27 27 GLY HA3 H 3.857 0.030 2 257 27 27 GLY C C 174.559 0.300 1 258 27 27 GLY CA C 44.924 0.300 1 259 27 27 GLY N N 109.347 0.300 1 260 28 28 TRP H H 8.421 0.030 1 261 28 28 TRP HA H 4.438 0.030 1 262 28 28 TRP HB2 H 3.318 0.030 2 263 28 28 TRP HB3 H 3.222 0.030 2 264 28 28 TRP HD1 H 7.303 0.030 1 265 28 28 TRP HE1 H 10.171 0.030 1 266 28 28 TRP HE3 H 7.576 0.030 1 267 28 28 TRP HH2 H 7.195 0.030 1 268 28 28 TRP HZ2 H 7.498 0.030 1 269 28 28 TRP HZ3 H 7.137 0.030 1 270 28 28 TRP C C 177.302 0.300 1 271 28 28 TRP CA C 58.633 0.300 1 272 28 28 TRP CB C 28.992 0.300 1 273 28 28 TRP CD1 C 127.227 0.300 1 274 28 28 TRP CE3 C 120.791 0.300 1 275 28 28 TRP CH2 C 124.598 0.300 1 276 28 28 TRP CZ2 C 114.581 0.300 1 277 28 28 TRP CZ3 C 122.002 0.300 1 278 28 28 TRP N N 121.969 0.300 1 279 28 28 TRP NE1 N 129.356 0.300 1 280 29 29 GLY H H 8.357 0.030 1 281 29 29 GLY HA2 H 3.787 0.030 2 282 29 29 GLY HA3 H 3.454 0.030 2 283 29 29 GLY C C 174.483 0.300 1 284 29 29 GLY CA C 45.166 0.300 1 285 29 29 GLY N N 112.517 0.300 1 286 30 30 SER H H 7.614 0.030 1 287 30 30 SER HA H 4.374 0.030 1 288 30 30 SER HB2 H 3.813 0.030 2 289 30 30 SER HB3 H 3.752 0.030 2 290 30 30 SER C C 174.452 0.300 1 291 30 30 SER CA C 58.330 0.300 1 292 30 30 SER CB C 63.964 0.300 1 293 30 30 SER N N 115.854 0.300 1 294 31 31 ILE H H 8.383 0.030 1 295 31 31 ILE HA H 3.945 0.030 1 296 31 31 ILE HB H 1.862 0.030 1 297 31 31 ILE HD1 H 0.855 0.030 1 298 31 31 ILE HG12 H 1.485 0.030 2 299 31 31 ILE HG13 H 1.237 0.030 2 300 31 31 ILE HG2 H 0.923 0.030 1 301 31 31 ILE C C 176.032 0.300 1 302 31 31 ILE CA C 62.591 0.300 1 303 31 31 ILE CB C 37.950 0.300 1 304 31 31 ILE CD1 C 12.736 0.300 1 305 31 31 ILE CG1 C 27.754 0.300 1 306 31 31 ILE CG2 C 17.551 0.300 1 307 31 31 ILE N N 123.518 0.300 1 308 32 32 LEU H H 8.105 0.030 1 309 32 32 LEU HA H 4.517 0.030 1 310 32 32 LEU HB2 H 1.500 0.030 1 311 32 32 LEU HB3 H 1.500 0.030 1 312 32 32 LEU HD1 H 0.859 0.030 1 313 32 32 LEU HD2 H 0.852 0.030 1 314 32 32 LEU HG H 1.513 0.030 1 315 32 32 LEU C C 172.957 0.300 1 316 32 32 LEU CA C 52.471 0.300 1 317 32 32 LEU CB C 42.675 0.300 1 318 32 32 LEU CD1 C 24.918 0.300 2 319 32 32 LEU CD2 C 24.299 0.300 2 320 32 32 LEU CG C 26.970 0.300 1 321 32 32 LEU N N 122.862 0.300 1 322 33 33 PRO HA H 4.177 0.030 1 323 33 33 PRO HB2 H 1.990 0.030 1 324 33 33 PRO HB3 H 1.990 0.030 1 325 33 33 PRO HD2 H 3.539 0.030 1 326 33 33 PRO HD3 H 3.539 0.030 1 327 33 33 PRO HG2 H 1.930 0.030 2 328 33 33 PRO HG3 H 2.038 0.030 2 329 33 33 PRO C C 177.210 0.300 1 330 33 33 PRO CA C 63.147 0.300 1 331 33 33 PRO CB C 31.955 0.300 1 332 33 33 PRO CD C 50.088 0.300 1 333 33 33 PRO CG C 27.387 0.300 1 334 34 34 THR H H 8.019 0.030 1 335 34 34 THR HA H 4.755 0.030 1 336 34 34 THR HB H 4.357 0.030 1 337 34 34 THR HG2 H 1.157 0.030 1 338 34 34 THR C C 174.625 0.300 1 339 34 34 THR CA C 59.293 0.300 1 340 34 34 THR CB C 70.545 0.300 1 341 34 34 THR CG2 C 23.995 0.300 1 342 34 34 THR N N 113.876 0.300 1 343 35 35 VAL H H 9.042 0.030 1 344 35 35 VAL HA H 5.191 0.030 1 345 35 35 VAL HB H 2.089 0.030 1 346 35 35 VAL HG1 H 0.952 0.030 1 347 35 35 VAL HG2 H 0.791 0.030 1 348 35 35 VAL C C 173.971 0.300 1 349 35 35 VAL CA C 58.673 0.300 1 350 35 35 VAL CB C 35.443 0.300 1 351 35 35 VAL CG1 C 22.951 0.300 2 352 35 35 VAL CG2 C 19.039 0.300 2 353 35 35 VAL N N 117.546 0.300 1 354 36 36 ILE H H 9.070 0.030 1 355 36 36 ILE HA H 5.318 0.030 1 356 36 36 ILE HB H 1.418 0.030 1 357 36 36 ILE HD1 H 0.725 0.030 1 358 36 36 ILE HG12 H 1.209 0.030 2 359 36 36 ILE HG13 H 0.809 0.030 2 360 36 36 ILE HG2 H 0.693 0.030 1 361 36 36 ILE C C 176.232 0.300 1 362 36 36 ILE CA C 57.602 0.300 1 363 36 36 ILE CB C 42.393 0.300 1 364 36 36 ILE CD1 C 13.457 0.300 1 365 36 36 ILE CG1 C 26.575 0.300 1 366 36 36 ILE CG2 C 17.763 0.300 1 367 36 36 ILE N N 116.553 0.300 1 368 37 37 ILE H H 8.507 0.030 1 369 37 37 ILE HA H 4.000 0.030 1 370 37 37 ILE HB H 2.066 0.030 1 371 37 37 ILE HD1 H 0.834 0.030 1 372 37 37 ILE HG12 H 1.806 0.030 2 373 37 37 ILE HG13 H 0.732 0.030 2 374 37 37 ILE HG2 H 0.761 0.030 1 375 37 37 ILE C C 174.917 0.300 1 376 37 37 ILE CA C 62.687 0.300 1 377 37 37 ILE CB C 37.627 0.300 1 378 37 37 ILE CD1 C 13.996 0.300 1 379 37 37 ILE CG1 C 28.211 0.300 1 380 37 37 ILE CG2 C 17.398 0.300 1 381 37 37 ILE N N 120.259 0.300 1 382 38 38 ALA H H 9.394 0.030 1 383 38 38 ALA HA H 4.499 0.030 1 384 38 38 ALA HB H 1.302 0.030 1 385 38 38 ALA C C 176.894 0.300 1 386 38 38 ALA CA C 52.452 0.300 1 387 38 38 ALA CB C 21.057 0.300 1 388 38 38 ALA N N 134.230 0.300 1 389 39 39 ASN H H 7.859 0.030 1 390 39 39 ASN HA H 4.638 0.030 1 391 39 39 ASN HB2 H 2.690 0.030 2 392 39 39 ASN HB3 H 2.436 0.030 2 393 39 39 ASN HD21 H 6.833 0.030 2 394 39 39 ASN HD22 H 7.453 0.030 2 395 39 39 ASN C C 173.139 0.300 1 396 39 39 ASN CA C 52.233 0.300 1 397 39 39 ASN CB C 41.393 0.300 1 398 39 39 ASN N N 112.108 0.300 1 399 39 39 ASN ND2 N 111.321 0.300 1 400 40 40 MET H H 8.556 0.030 1 401 40 40 MET HA H 4.924 0.030 1 402 40 40 MET HB2 H 2.052 0.030 2 403 40 40 MET HB3 H 1.878 0.030 2 404 40 40 MET HE H 2.000 0.030 1 405 40 40 MET HG2 H 2.133 0.030 2 406 40 40 MET HG3 H 2.310 0.030 2 407 40 40 MET C C 174.247 0.300 1 408 40 40 MET CA C 54.818 0.300 1 409 40 40 MET CB C 37.655 0.300 1 410 40 40 MET CE C 16.874 0.300 1 411 40 40 MET CG C 32.877 0.300 1 412 40 40 MET N N 118.807 0.300 1 413 41 41 MET H H 7.568 0.030 1 414 41 41 MET HA H 4.150 0.030 1 415 41 41 MET HB2 H 1.980 0.030 2 416 41 41 MET HB3 H 1.888 0.030 2 417 41 41 MET HE H 2.025 0.030 1 418 41 41 MET HG2 H 2.595 0.030 2 419 41 41 MET HG3 H 2.477 0.030 2 420 41 41 MET C C 177.148 0.300 1 421 41 41 MET CA C 56.171 0.300 1 422 41 41 MET CB C 33.587 0.300 1 423 41 41 MET CE C 18.286 0.300 1 424 41 41 MET CG C 32.892 0.300 1 425 41 41 MET N N 122.353 0.300 1 426 42 42 HIS HA H 4.575 0.030 1 427 42 42 HIS HB2 H 3.192 0.030 2 428 42 42 HIS HB3 H 3.115 0.030 2 429 42 42 HIS HD2 H 7.135 0.030 1 430 42 42 HIS HE1 H 8.043 0.030 1 431 42 42 HIS C C 176.981 0.300 1 432 42 42 HIS CA C 57.551 0.300 1 433 42 42 HIS CB C 28.889 0.300 1 434 42 42 HIS CD2 C 120.931 0.300 1 435 42 42 HIS CE1 C 138.362 0.300 1 436 43 43 GLY H H 9.540 0.030 1 437 43 43 GLY HA2 H 4.103 0.030 2 438 43 43 GLY HA3 H 3.551 0.030 2 439 43 43 GLY C C 174.224 0.300 1 440 43 43 GLY CA C 45.288 0.300 1 441 43 43 GLY N N 116.286 0.300 1 442 44 44 GLY H H 7.848 0.030 1 443 44 44 GLY HA2 H 4.503 0.030 2 444 44 44 GLY HA3 H 3.812 0.030 2 445 44 44 GLY C C 171.258 0.300 1 446 44 44 GLY CA C 44.745 0.300 1 447 44 44 GLY N N 106.694 0.300 1 448 45 45 PRO HA H 4.219 0.030 1 449 45 45 PRO HB2 H 2.421 0.030 2 450 45 45 PRO HB3 H 1.863 0.030 2 451 45 45 PRO HD2 H 3.746 0.030 2 452 45 45 PRO HD3 H 3.828 0.030 2 453 45 45 PRO HG2 H 2.233 0.030 2 454 45 45 PRO HG3 H 2.069 0.030 2 455 45 45 PRO C C 179.624 0.300 1 456 45 45 PRO CA C 65.659 0.300 1 457 45 45 PRO CB C 32.246 0.300 1 458 45 45 PRO CD C 49.888 0.300 1 459 45 45 PRO CG C 28.661 0.300 1 460 46 46 ALA H H 7.885 0.030 1 461 46 46 ALA HA H 3.867 0.030 1 462 46 46 ALA HB H 1.133 0.030 1 463 46 46 ALA C C 179.536 0.300 1 464 46 46 ALA CA C 55.797 0.300 1 465 46 46 ALA CB C 18.828 0.300 1 466 46 46 ALA N N 118.265 0.300 1 467 47 47 GLU H H 8.963 0.030 1 468 47 47 GLU HA H 3.862 0.030 1 469 47 47 GLU HB2 H 2.259 0.030 2 470 47 47 GLU HB3 H 2.003 0.030 2 471 47 47 GLU HG2 H 2.293 0.030 2 472 47 47 GLU HG3 H 2.157 0.030 2 473 47 47 GLU C C 178.673 0.300 1 474 47 47 GLU CA C 60.438 0.300 1 475 47 47 GLU CB C 30.170 0.300 1 476 47 47 GLU CG C 37.023 0.300 1 477 47 47 GLU N N 124.266 0.300 1 478 48 48 LYS H H 8.678 0.030 1 479 48 48 LYS HA H 3.982 0.030 1 480 48 48 LYS HB2 H 1.754 0.030 1 481 48 48 LYS HB3 H 1.754 0.030 1 482 48 48 LYS HD2 H 1.609 0.030 2 483 48 48 LYS HD3 H 1.580 0.030 2 484 48 48 LYS HE2 H 2.931 0.030 2 485 48 48 LYS HE3 H 2.881 0.030 2 486 48 48 LYS HG2 H 1.468 0.030 1 487 48 48 LYS HG3 H 1.468 0.030 1 488 48 48 LYS C C 178.572 0.300 1 489 48 48 LYS CA C 58.530 0.300 1 490 48 48 LYS CB C 32.569 0.300 1 491 48 48 LYS CD C 29.230 0.300 1 492 48 48 LYS CE C 41.605 0.300 1 493 48 48 LYS CG C 25.305 0.300 1 494 48 48 LYS N N 116.994 0.300 1 495 49 49 SER H H 7.656 0.030 1 496 49 49 SER HA H 4.112 0.030 1 497 49 49 SER HB2 H 4.274 0.030 2 498 49 49 SER HB3 H 3.967 0.030 2 499 49 49 SER C C 175.797 0.300 1 500 49 49 SER CA C 61.205 0.300 1 501 49 49 SER CB C 64.228 0.300 1 502 49 49 SER N N 112.576 0.300 1 503 50 50 GLY H H 7.396 0.030 1 504 50 50 GLY HA2 H 4.138 0.030 2 505 50 50 GLY HA3 H 4.010 0.030 2 506 50 50 GLY C C 174.856 0.300 1 507 50 50 GLY CA C 46.583 0.300 1 508 50 50 GLY N N 109.852 0.300 1 509 51 51 LYS H H 8.028 0.030 1 510 51 51 LYS HA H 4.389 0.030 1 511 51 51 LYS HB2 H 1.989 0.030 2 512 51 51 LYS HB3 H 1.393 0.030 2 513 51 51 LYS HD2 H 1.776 0.030 2 514 51 51 LYS HD3 H 1.624 0.030 2 515 51 51 LYS HE2 H 3.153 0.030 2 516 51 51 LYS HE3 H 3.128 0.030 2 517 51 51 LYS HG2 H 1.519 0.030 2 518 51 51 LYS HG3 H 1.401 0.030 2 519 51 51 LYS C C 175.331 0.300 1 520 51 51 LYS CA C 55.585 0.300 1 521 51 51 LYS CB C 35.263 0.300 1 522 51 51 LYS CD C 29.088 0.300 1 523 51 51 LYS CE C 42.533 0.300 1 524 51 51 LYS CG C 24.976 0.300 1 525 51 51 LYS N N 117.405 0.300 1 526 52 52 LEU H H 7.870 0.030 1 527 52 52 LEU HA H 4.681 0.030 1 528 52 52 LEU HB2 H 1.496 0.030 2 529 52 52 LEU HB3 H 1.156 0.030 2 530 52 52 LEU HD1 H 0.667 0.030 1 531 52 52 LEU HD2 H 0.817 0.030 1 532 52 52 LEU HG H 1.413 0.030 1 533 52 52 LEU C C 174.870 0.300 1 534 52 52 LEU CA C 52.942 0.300 1 535 52 52 LEU CB C 46.015 0.300 1 536 52 52 LEU CD1 C 25.466 0.300 2 537 52 52 LEU CD2 C 23.913 0.300 2 538 52 52 LEU CG C 26.678 0.300 1 539 52 52 LEU N N 118.108 0.300 1 540 53 53 ASN H H 9.012 0.030 1 541 53 53 ASN HA H 4.945 0.030 1 542 53 53 ASN HB2 H 2.604 0.030 2 543 53 53 ASN HB3 H 2.469 0.030 2 544 53 53 ASN HD21 H 6.880 0.030 2 545 53 53 ASN HD22 H 8.026 0.030 2 546 53 53 ASN C C 174.743 0.300 1 547 53 53 ASN CA C 51.524 0.300 1 548 53 53 ASN CB C 42.558 0.300 1 549 53 53 ASN N N 120.365 0.300 1 550 53 53 ASN ND2 N 116.666 0.300 1 551 54 54 ILE H H 8.576 0.030 1 552 54 54 ILE HA H 3.490 0.030 1 553 54 54 ILE HB H 1.752 0.030 1 554 54 54 ILE HD1 H 0.892 0.030 1 555 54 54 ILE HG12 H 1.588 0.030 2 556 54 54 ILE HG13 H 1.048 0.030 2 557 54 54 ILE HG2 H 0.893 0.030 1 558 54 54 ILE C C 177.740 0.300 1 559 54 54 ILE CA C 63.009 0.300 1 560 54 54 ILE CB C 36.603 0.300 1 561 54 54 ILE CD1 C 12.227 0.300 1 562 54 54 ILE CG1 C 28.499 0.300 1 563 54 54 ILE CG2 C 17.232 0.300 1 564 54 54 ILE N N 120.986 0.300 1 565 55 55 GLY H H 9.485 0.030 1 566 55 55 GLY HA2 H 4.493 0.030 2 567 55 55 GLY HA3 H 3.428 0.030 2 568 55 55 GLY C C 173.898 0.300 1 569 55 55 GLY CA C 44.642 0.300 1 570 55 55 GLY N N 117.278 0.300 1 571 56 56 ASP H H 7.978 0.030 1 572 56 56 ASP HA H 4.597 0.030 1 573 56 56 ASP HB2 H 2.822 0.030 2 574 56 56 ASP HB3 H 2.388 0.030 2 575 56 56 ASP C C 174.817 0.300 1 576 56 56 ASP CA C 55.739 0.300 1 577 56 56 ASP CB C 41.252 0.300 1 578 56 56 ASP N N 121.620 0.300 1 579 57 57 GLN H H 8.724 0.030 1 580 57 57 GLN HA H 5.140 0.030 1 581 57 57 GLN HB2 H 2.093 0.030 2 582 57 57 GLN HB3 H 1.892 0.030 2 583 57 57 GLN HE21 H 6.936 0.030 2 584 57 57 GLN HE22 H 7.705 0.030 2 585 57 57 GLN HG2 H 2.479 0.030 2 586 57 57 GLN HG3 H 2.099 0.030 2 587 57 57 GLN C C 176.138 0.300 1 588 57 57 GLN CA C 53.999 0.300 1 589 57 57 GLN CB C 30.113 0.300 1 590 57 57 GLN CG C 33.671 0.300 1 591 57 57 GLN N N 120.960 0.300 1 592 57 57 GLN NE2 N 112.118 0.300 1 593 58 58 ILE H H 8.233 0.030 1 594 58 58 ILE HA H 4.369 0.030 1 595 58 58 ILE HB H 1.620 0.030 1 596 58 58 ILE HD1 H 0.587 0.030 1 597 58 58 ILE HG12 H 1.559 0.030 2 598 58 58 ILE HG13 H 0.692 0.030 2 599 58 58 ILE HG2 H 0.758 0.030 1 600 58 58 ILE C C 175.805 0.300 1 601 58 58 ILE CA C 61.198 0.300 1 602 58 58 ILE CB C 38.190 0.300 1 603 58 58 ILE CD1 C 12.665 0.300 1 604 58 58 ILE CG1 C 26.182 0.300 1 605 58 58 ILE CG2 C 19.614 0.300 1 606 58 58 ILE N N 123.498 0.300 1 607 59 59 MET H H 9.481 0.030 1 608 59 59 MET HA H 4.796 0.030 1 609 59 59 MET HB2 H 2.192 0.030 2 610 59 59 MET HB3 H 2.064 0.030 2 611 59 59 MET HE H 1.960 0.030 1 612 59 59 MET HG2 H 2.224 0.030 2 613 59 59 MET HG3 H 2.639 0.030 2 614 59 59 MET C C 177.699 0.300 1 615 59 59 MET CA C 55.067 0.300 1 616 59 59 MET CB C 30.565 0.300 1 617 59 59 MET CE C 15.641 0.300 1 618 59 59 MET CG C 31.595 0.300 1 619 59 59 MET N N 125.619 0.300 1 620 60 60 SER H H 7.676 0.030 1 621 60 60 SER HA H 5.154 0.030 1 622 60 60 SER HB2 H 3.728 0.030 2 623 60 60 SER HB3 H 3.340 0.030 2 624 60 60 SER C C 172.549 0.300 1 625 60 60 SER CA C 57.009 0.300 1 626 60 60 SER CB C 65.238 0.300 1 627 60 60 SER N N 111.567 0.300 1 628 61 61 ILE H H 8.217 0.030 1 629 61 61 ILE HA H 4.550 0.030 1 630 61 61 ILE HB H 1.545 0.030 1 631 61 61 ILE HD1 H 0.735 0.030 1 632 61 61 ILE HG12 H 1.475 0.030 2 633 61 61 ILE HG13 H 0.887 0.030 2 634 61 61 ILE HG2 H 0.758 0.030 1 635 61 61 ILE C C 175.315 0.300 1 636 61 61 ILE CA C 60.592 0.300 1 637 61 61 ILE CB C 40.872 0.300 1 638 61 61 ILE CD1 C 14.051 0.300 1 639 61 61 ILE CG1 C 27.282 0.300 1 640 61 61 ILE CG2 C 17.647 0.300 1 641 61 61 ILE N N 119.177 0.300 1 642 62 62 ASN H H 10.050 0.030 1 643 62 62 ASN HA H 4.420 0.030 1 644 62 62 ASN HB2 H 3.232 0.030 2 645 62 62 ASN HB3 H 2.891 0.030 2 646 62 62 ASN HD21 H 6.940 0.030 2 647 62 62 ASN HD22 H 7.983 0.030 2 648 62 62 ASN C C 175.124 0.300 1 649 62 62 ASN CA C 54.256 0.300 1 650 62 62 ASN CB C 37.011 0.300 1 651 62 62 ASN N N 128.162 0.300 1 652 62 62 ASN ND2 N 113.385 0.300 1 653 63 63 GLY H H 8.994 0.030 1 654 63 63 GLY HA2 H 4.201 0.030 2 655 63 63 GLY HA3 H 3.597 0.030 2 656 63 63 GLY C C 174.321 0.300 1 657 63 63 GLY CA C 45.294 0.300 1 658 63 63 GLY N N 104.545 0.300 1 659 64 64 THR H H 8.251 0.030 1 660 64 64 THR HA H 4.278 0.030 1 661 64 64 THR HB H 4.189 0.030 1 662 64 64 THR HG2 H 1.158 0.030 1 663 64 64 THR C C 173.479 0.300 1 664 64 64 THR CA C 62.301 0.300 1 665 64 64 THR CB C 69.417 0.300 1 666 64 64 THR CG2 C 21.376 0.300 1 667 64 64 THR N N 120.182 0.300 1 668 65 65 SER H H 8.841 0.030 1 669 65 65 SER HA H 4.303 0.030 1 670 65 65 SER HB2 H 4.006 0.030 2 671 65 65 SER HB3 H 3.804 0.030 2 672 65 65 SER C C 175.518 0.300 1 673 65 65 SER CA C 58.016 0.300 1 674 65 65 SER CB C 63.411 0.300 1 675 65 65 SER N N 122.097 0.300 1 676 66 66 LEU H H 8.473 0.030 1 677 66 66 LEU HA H 4.519 0.030 1 678 66 66 LEU HB2 H 2.018 0.030 2 679 66 66 LEU HB3 H 1.579 0.030 2 680 66 66 LEU HD1 H 0.796 0.030 1 681 66 66 LEU HD2 H 0.761 0.030 1 682 66 66 LEU HG H 1.471 0.030 1 683 66 66 LEU C C 177.545 0.300 1 684 66 66 LEU CA C 54.250 0.300 1 685 66 66 LEU CB C 40.096 0.300 1 686 66 66 LEU CD1 C 25.568 0.300 2 687 66 66 LEU CD2 C 21.649 0.300 2 688 66 66 LEU CG C 28.006 0.300 1 689 66 66 LEU N N 123.713 0.300 1 690 67 67 VAL H H 7.920 0.030 1 691 67 67 VAL HA H 3.598 0.030 1 692 67 67 VAL HB H 1.895 0.030 1 693 67 67 VAL HG1 H 0.951 0.030 1 694 67 67 VAL HG2 H 0.864 0.030 1 695 67 67 VAL C C 177.555 0.300 1 696 67 67 VAL CA C 64.977 0.300 1 697 67 67 VAL CB C 31.241 0.300 1 698 67 67 VAL CG1 C 22.029 0.300 2 699 67 67 VAL CG2 C 21.046 0.300 2 700 67 67 VAL N N 121.695 0.300 1 701 68 68 GLY H H 9.172 0.030 1 702 68 68 GLY HA2 H 4.171 0.030 2 703 68 68 GLY HA3 H 3.653 0.030 2 704 68 68 GLY C C 174.262 0.300 1 705 68 68 GLY CA C 45.282 0.300 1 706 68 68 GLY N N 116.666 0.300 1 707 69 69 LEU H H 7.666 0.030 1 708 69 69 LEU HA H 4.808 0.030 1 709 69 69 LEU HB2 H 1.743 0.030 2 710 69 69 LEU HB3 H 1.188 0.030 2 711 69 69 LEU HD1 H 0.860 0.030 1 712 69 69 LEU HD2 H 0.900 0.030 1 713 69 69 LEU HG H 1.500 0.030 1 714 69 69 LEU C C 174.858 0.300 1 715 69 69 LEU CA C 52.135 0.300 1 716 69 69 LEU CB C 42.353 0.300 1 717 69 69 LEU CD1 C 22.687 0.300 2 718 69 69 LEU CD2 C 25.977 0.300 2 719 69 69 LEU CG C 26.884 0.300 1 720 69 69 LEU N N 121.020 0.300 1 721 70 70 PRO HA H 4.558 0.030 1 722 70 70 PRO HB2 H 2.493 0.030 2 723 70 70 PRO HB3 H 2.049 0.030 2 724 70 70 PRO HD2 H 3.609 0.030 2 725 70 70 PRO HD3 H 4.048 0.030 2 726 70 70 PRO HG2 H 2.139 0.030 1 727 70 70 PRO HG3 H 2.139 0.030 1 728 70 70 PRO C C 175.166 0.300 1 729 70 70 PRO CA C 62.140 0.300 1 730 70 70 PRO CB C 32.483 0.300 1 731 70 70 PRO CD C 50.674 0.300 1 732 70 70 PRO CG C 27.592 0.300 1 733 71 71 LEU H H 9.126 0.030 1 734 71 71 LEU HA H 3.889 0.030 1 735 71 71 LEU HB2 H 1.882 0.030 2 736 71 71 LEU HB3 H 1.583 0.030 2 737 71 71 LEU HD1 H 1.040 0.030 1 738 71 71 LEU HD2 H 0.816 0.030 1 739 71 71 LEU HG H 1.419 0.030 1 740 71 71 LEU C C 178.709 0.300 1 741 71 71 LEU CA C 59.174 0.300 1 742 71 71 LEU CB C 41.412 0.300 1 743 71 71 LEU CD1 C 25.827 0.300 2 744 71 71 LEU CD2 C 22.997 0.300 2 745 71 71 LEU CG C 26.774 0.300 1 746 71 71 LEU N N 126.269 0.300 1 747 72 72 SER H H 8.911 0.030 1 748 72 72 SER HA H 4.356 0.030 1 749 72 72 SER HB2 H 3.961 0.030 1 750 72 72 SER HB3 H 3.961 0.030 1 751 72 72 SER C C 178.053 0.300 1 752 72 72 SER CA C 61.064 0.300 1 753 72 72 SER CB C 61.566 0.300 1 754 72 72 SER N N 111.880 0.300 1 755 73 73 THR H H 7.270 0.030 1 756 73 73 THR HA H 4.143 0.030 1 757 73 73 THR HB H 4.267 0.030 1 758 73 73 THR HG2 H 1.360 0.030 1 759 73 73 THR C C 176.236 0.300 1 760 73 73 THR CA C 66.251 0.300 1 761 73 73 THR CB C 68.064 0.300 1 762 73 73 THR CG2 C 22.951 0.300 1 763 73 73 THR N N 121.341 0.300 1 764 74 74 CYS H H 7.967 0.030 1 765 74 74 CYS HA H 3.895 0.030 1 766 74 74 CYS HB2 H 3.323 0.030 2 767 74 74 CYS HB3 H 2.288 0.030 2 768 74 74 CYS C C 176.873 0.300 1 769 74 74 CYS CA C 64.297 0.300 1 770 74 74 CYS CB C 26.730 0.300 1 771 74 74 CYS N N 121.575 0.300 1 772 75 75 GLN H H 8.921 0.030 1 773 75 75 GLN HA H 3.890 0.030 1 774 75 75 GLN HB2 H 2.393 0.030 2 775 75 75 GLN HB3 H 1.987 0.030 2 776 75 75 GLN HE21 H 6.901 0.030 2 777 75 75 GLN HE22 H 7.344 0.030 2 778 75 75 GLN HG2 H 2.369 0.030 2 779 75 75 GLN HG3 H 2.462 0.030 2 780 75 75 GLN C C 179.208 0.300 1 781 75 75 GLN CA C 59.330 0.300 1 782 75 75 GLN CB C 27.890 0.300 1 783 75 75 GLN CG C 34.547 0.300 1 784 75 75 GLN N N 117.441 0.300 1 785 75 75 GLN NE2 N 111.407 0.300 1 786 76 76 SER H H 8.095 0.030 1 787 76 76 SER HA H 4.258 0.030 1 788 76 76 SER HB2 H 4.164 0.030 2 789 76 76 SER HB3 H 4.125 0.030 2 790 76 76 SER C C 177.518 0.300 1 791 76 76 SER CA C 62.069 0.300 1 792 76 76 SER CB C 62.487 0.300 1 793 76 76 SER N N 118.221 0.300 1 794 77 77 ILE H H 8.353 0.030 1 795 77 77 ILE HA H 3.725 0.030 1 796 77 77 ILE HB H 1.908 0.030 1 797 77 77 ILE HD1 H 0.708 0.030 1 798 77 77 ILE HG12 H 0.997 0.030 2 799 77 77 ILE HG13 H 1.879 0.030 2 800 77 77 ILE HG2 H 0.830 0.030 1 801 77 77 ILE C C 179.315 0.300 1 802 77 77 ILE CA C 65.498 0.300 1 803 77 77 ILE CB C 37.727 0.300 1 804 77 77 ILE CD1 C 14.098 0.300 1 805 77 77 ILE CG1 C 29.000 0.300 1 806 77 77 ILE CG2 C 17.169 0.300 1 807 77 77 ILE N N 125.062 0.300 1 808 78 78 ILE H H 7.783 0.030 1 809 78 78 ILE HA H 3.602 0.030 1 810 78 78 ILE HB H 1.960 0.030 1 811 78 78 ILE HD1 H 0.649 0.030 1 812 78 78 ILE HG12 H 1.725 0.030 2 813 78 78 ILE HG13 H 0.837 0.030 2 814 78 78 ILE HG2 H 0.973 0.030 1 815 78 78 ILE C C 179.848 0.300 1 816 78 78 ILE CA C 65.076 0.300 1 817 78 78 ILE CB C 37.490 0.300 1 818 78 78 ILE CD1 C 13.035 0.300 1 819 78 78 ILE CG1 C 30.575 0.300 1 820 78 78 ILE CG2 C 18.107 0.300 1 821 78 78 ILE N N 119.411 0.300 1 822 79 79 LYS H H 8.518 0.030 1 823 79 79 LYS HA H 4.278 0.030 1 824 79 79 LYS HB2 H 1.998 0.030 1 825 79 79 LYS HB3 H 1.998 0.030 1 826 79 79 LYS HD2 H 1.728 0.030 1 827 79 79 LYS HD3 H 1.728 0.030 1 828 79 79 LYS HE2 H 2.987 0.030 1 829 79 79 LYS HE3 H 2.987 0.030 1 830 79 79 LYS HG2 H 1.635 0.030 2 831 79 79 LYS HG3 H 1.540 0.030 2 832 79 79 LYS C C 179.902 0.300 1 833 79 79 LYS CA C 59.753 0.300 1 834 79 79 LYS CB C 32.334 0.300 1 835 79 79 LYS CD C 29.533 0.300 1 836 79 79 LYS CE C 42.112 0.300 1 837 79 79 LYS CG C 25.391 0.300 1 838 79 79 LYS N N 124.428 0.300 1 839 80 80 GLY H H 8.044 0.030 1 840 80 80 GLY HA2 H 4.123 0.030 2 841 80 80 GLY HA3 H 3.966 0.030 2 842 80 80 GLY C C 174.810 0.300 1 843 80 80 GLY CA C 46.199 0.300 1 844 80 80 GLY N N 106.543 0.300 1 845 81 81 LEU H H 7.664 0.030 1 846 81 81 LEU HA H 4.287 0.030 1 847 81 81 LEU HB2 H 1.963 0.030 2 848 81 81 LEU HB3 H 1.451 0.030 2 849 81 81 LEU HD1 H 0.959 0.030 1 850 81 81 LEU HD2 H 0.810 0.030 1 851 81 81 LEU HG H 2.390 0.030 1 852 81 81 LEU C C 179.041 0.300 1 853 81 81 LEU CA C 54.836 0.300 1 854 81 81 LEU CB C 41.662 0.300 1 855 81 81 LEU CD1 C 27.867 0.300 2 856 81 81 LEU CD2 C 21.471 0.300 2 857 81 81 LEU CG C 25.234 0.300 1 858 81 81 LEU N N 117.274 0.300 1 859 82 82 LYS H H 7.764 0.030 1 860 82 82 LYS HA H 3.909 0.030 1 861 82 82 LYS HB2 H 2.053 0.030 2 862 82 82 LYS HB3 H 1.848 0.030 2 863 82 82 LYS HD2 H 1.695 0.030 1 864 82 82 LYS HD3 H 1.695 0.030 1 865 82 82 LYS HE2 H 2.962 0.030 1 866 82 82 LYS HE3 H 2.962 0.030 1 867 82 82 LYS HG2 H 1.163 0.030 2 868 82 82 LYS HG3 H 1.114 0.030 2 869 82 82 LYS C C 177.393 0.300 1 870 82 82 LYS CA C 60.517 0.300 1 871 82 82 LYS CB C 32.976 0.300 1 872 82 82 LYS CD C 29.580 0.300 1 873 82 82 LYS CE C 42.020 0.300 1 874 82 82 LYS CG C 25.107 0.300 1 875 82 82 LYS N N 122.654 0.300 1 876 83 83 ASN H H 7.483 0.030 1 877 83 83 ASN HA H 4.768 0.030 1 878 83 83 ASN HB2 H 2.993 0.030 2 879 83 83 ASN HB3 H 2.893 0.030 2 880 83 83 ASN HD21 H 7.617 0.030 2 881 83 83 ASN HD22 H 6.937 0.030 2 882 83 83 ASN C C 173.877 0.300 1 883 83 83 ASN CA C 53.489 0.300 1 884 83 83 ASN CB C 38.041 0.300 1 885 83 83 ASN ND2 N 111.940 0.300 1 886 84 84 GLN H H 7.367 0.030 1 887 84 84 GLN HA H 4.609 0.030 1 888 84 84 GLN HB2 H 2.311 0.030 2 889 84 84 GLN HB3 H 1.844 0.030 2 890 84 84 GLN HE21 H 6.776 0.030 2 891 84 84 GLN HE22 H 7.429 0.030 2 892 84 84 GLN HG2 H 2.432 0.030 2 893 84 84 GLN HG3 H 2.388 0.030 2 894 84 84 GLN C C 175.420 0.300 1 895 84 84 GLN CA C 54.772 0.300 1 896 84 84 GLN CB C 30.934 0.300 1 897 84 84 GLN CG C 33.935 0.300 1 898 84 84 GLN N N 117.080 0.300 1 899 84 84 GLN NE2 N 112.387 0.300 1 900 85 85 SER H H 8.840 0.030 1 901 85 85 SER HA H 4.656 0.030 1 902 85 85 SER HB2 H 4.193 0.030 2 903 85 85 SER HB3 H 3.783 0.030 2 904 85 85 SER C C 173.698 0.300 1 905 85 85 SER CA C 58.307 0.300 1 906 85 85 SER CB C 64.624 0.300 1 907 86 86 ARG H H 7.641 0.030 1 908 86 86 ARG HA H 5.146 0.030 1 909 86 86 ARG HB2 H 1.808 0.030 1 910 86 86 ARG HB3 H 1.808 0.030 1 911 86 86 ARG HD2 H 3.145 0.030 1 912 86 86 ARG HD3 H 3.145 0.030 1 913 86 86 ARG HG2 H 1.575 0.030 2 914 86 86 ARG HG3 H 1.539 0.030 2 915 86 86 ARG C C 174.981 0.300 1 916 86 86 ARG CA C 55.807 0.300 1 917 86 86 ARG CB C 32.628 0.300 1 918 86 86 ARG CD C 43.520 0.300 1 919 86 86 ARG CG C 27.805 0.300 1 920 86 86 ARG N N 122.099 0.300 1 921 87 87 VAL H H 8.946 0.030 1 922 87 87 VAL HA H 4.534 0.030 1 923 87 87 VAL HB H 1.932 0.030 1 924 87 87 VAL HG1 H 0.868 0.030 1 925 87 87 VAL HG2 H 0.861 0.030 1 926 87 87 VAL C C 173.008 0.300 1 927 87 87 VAL CA C 60.644 0.300 1 928 87 87 VAL CB C 35.507 0.300 1 929 87 87 VAL CG1 C 22.303 0.300 2 930 87 87 VAL CG2 C 21.281 0.300 2 931 87 87 VAL N N 123.931 0.300 1 932 88 88 LYS H H 8.595 0.030 1 933 88 88 LYS HA H 4.840 0.030 1 934 88 88 LYS HB2 H 1.730 0.030 2 935 88 88 LYS HB3 H 1.548 0.030 2 936 88 88 LYS HD2 H 1.540 0.030 2 937 88 88 LYS HD3 H 1.483 0.030 2 938 88 88 LYS HE2 H 2.658 0.030 2 939 88 88 LYS HE3 H 2.730 0.030 2 940 88 88 LYS HG2 H 0.472 0.030 2 941 88 88 LYS HG3 H 0.804 0.030 2 942 88 88 LYS C C 175.423 0.300 1 943 88 88 LYS CA C 54.666 0.300 1 944 88 88 LYS CB C 34.722 0.300 1 945 88 88 LYS CD C 29.639 0.300 1 946 88 88 LYS CE C 41.620 0.300 1 947 88 88 LYS CG C 24.655 0.300 1 948 88 88 LYS N N 127.821 0.300 1 949 89 89 LEU H H 9.232 0.030 1 950 89 89 LEU HA H 5.130 0.030 1 951 89 89 LEU HB2 H 1.566 0.030 2 952 89 89 LEU HB3 H 1.367 0.030 2 953 89 89 LEU HD1 H 0.717 0.030 1 954 89 89 LEU HD2 H 0.751 0.030 1 955 89 89 LEU HG H 1.545 0.030 1 956 89 89 LEU C C 174.498 0.300 1 957 89 89 LEU CA C 53.474 0.300 1 958 89 89 LEU CB C 45.092 0.300 1 959 89 89 LEU CD1 C 27.024 0.300 2 960 89 89 LEU CD2 C 25.788 0.300 2 961 89 89 LEU CG C 27.490 0.300 1 962 89 89 LEU N N 126.846 0.300 1 963 90 90 ASN H H 7.947 0.030 1 964 90 90 ASN HA H 5.395 0.030 1 965 90 90 ASN HB2 H 2.676 0.030 2 966 90 90 ASN HB3 H 2.544 0.030 2 967 90 90 ASN HD21 H 6.728 0.030 2 968 90 90 ASN HD22 H 7.760 0.030 2 969 90 90 ASN C C 174.409 0.300 1 970 90 90 ASN CA C 54.082 0.300 1 971 90 90 ASN CB C 42.184 0.300 1 972 90 90 ASN N N 121.182 0.300 1 973 90 90 ASN ND2 N 111.236 0.300 1 974 91 91 ILE H H 8.883 0.030 1 975 91 91 ILE HA H 5.366 0.030 1 976 91 91 ILE HB H 1.865 0.030 1 977 91 91 ILE HD1 H 0.719 0.030 1 978 91 91 ILE HG12 H 1.261 0.030 2 979 91 91 ILE HG13 H 1.200 0.030 2 980 91 91 ILE HG2 H 0.760 0.030 1 981 91 91 ILE C C 175.849 0.300 1 982 91 91 ILE CA C 57.832 0.300 1 983 91 91 ILE CB C 41.744 0.300 1 984 91 91 ILE CD1 C 13.574 0.300 1 985 91 91 ILE CG1 C 25.956 0.300 1 986 91 91 ILE CG2 C 17.914 0.300 1 987 91 91 ILE N N 124.322 0.300 1 988 92 92 VAL H H 8.895 0.030 1 989 92 92 VAL HA H 4.304 0.030 1 990 92 92 VAL HB H 1.906 0.030 1 991 92 92 VAL HG1 H 0.904 0.030 1 992 92 92 VAL HG2 H 0.924 0.030 1 993 92 92 VAL C C 175.705 0.300 1 994 92 92 VAL CA C 61.865 0.300 1 995 92 92 VAL CB C 34.268 0.300 1 996 92 92 VAL CG1 C 21.698 0.300 2 997 92 92 VAL CG2 C 21.061 0.300 2 998 92 92 VAL N N 124.376 0.300 1 999 93 93 SER H H 8.641 0.030 1 1000 93 93 SER HA H 4.530 0.030 1 1001 93 93 SER HB2 H 3.844 0.030 2 1002 93 93 SER HB3 H 3.711 0.030 2 1003 93 93 SER C C 175.163 0.300 1 1004 93 93 SER CA C 58.508 0.300 1 1005 93 93 SER CB C 63.990 0.300 1 1006 93 93 SER N N 123.684 0.300 1 1007 94 94 GLY H H 8.850 0.030 1 1008 94 94 GLY HA2 H 4.217 0.030 2 1009 94 94 GLY HA3 H 3.917 0.030 2 1010 94 94 GLY C C 172.107 0.300 1 1011 94 94 GLY CA C 44.918 0.300 1 1012 94 94 GLY N N 112.291 0.300 1 1013 95 95 PRO HA H 4.439 0.030 1 1014 95 95 PRO HB2 H 2.251 0.030 2 1015 95 95 PRO HB3 H 1.955 0.030 2 1016 95 95 PRO HD2 H 3.609 0.030 1 1017 95 95 PRO HD3 H 3.609 0.030 1 1018 95 95 PRO HG2 H 1.988 0.030 1 1019 95 95 PRO HG3 H 1.988 0.030 1 1020 95 95 PRO C C 177.400 0.300 1 1021 95 95 PRO CA C 63.276 0.300 1 1022 95 95 PRO CB C 32.119 0.300 1 1023 95 95 PRO CD C 49.864 0.300 1 1024 95 95 PRO CG C 27.206 0.300 1 1025 96 96 SER H H 8.502 0.030 1 1026 96 96 SER HA H 4.493 0.030 1 1027 96 96 SER HB2 H 3.898 0.030 1 1028 96 96 SER HB3 H 3.898 0.030 1 1029 96 96 SER C C 174.715 0.300 1 1030 96 96 SER CA C 58.338 0.300 1 1031 96 96 SER CB C 63.773 0.300 1 1032 96 96 SER N N 116.250 0.300 1 1033 97 97 SER H H 8.317 0.030 1 1034 97 97 SER HA H 4.485 0.030 1 1035 97 97 SER HB2 H 3.887 0.030 1 1036 97 97 SER HB3 H 3.887 0.030 1 1037 97 97 SER C C 173.957 0.300 1 1038 97 97 SER CA C 58.307 0.300 1 1039 97 97 SER CB C 64.204 0.300 1 1040 97 97 SER N N 117.991 0.300 1 1041 98 98 GLY H H 8.060 0.030 1 1042 98 98 GLY HA2 H 3.788 0.030 2 1043 98 98 GLY HA3 H 3.745 0.030 2 1044 98 98 GLY C C 178.977 0.300 1 1045 98 98 GLY CA C 46.189 0.300 1 1046 98 98 GLY N N 116.851 0.300 1 stop_ save_