data_15517 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for ca-free rat alpha-parvalbumin ; _BMRB_accession_number 15517 _BMRB_flat_file_name bmr15517.str _Entry_type original _Submission_date 2007-10-10 _Accession_date 2007-10-10 _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 Henzl Michael T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 616 "13C chemical shifts" 436 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-26 original author . stop_ _Original_release_date 2008-06-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Ca2+-free rat alpha-parvalbumin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18218708 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Henzl Michael T. . 2 Tanner John J. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 17 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 431 _Page_last 438 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rat alpha-parvalbumin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $parvalbumin 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_parvalbumin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common parvalbumin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; SMTDLLSAEDIKKAIGAFTA ADSFDHKKFFQMVGLKKKSA DDVKKVFHILDKDKSGFIEE DELGSILKGFSSDARDLSAK ETKTLMAAGDKDGDGKIGVE EFSTLVAES ; loop_ _Residue_seq_code _Residue_label 1 SER 2 MET 3 THR 4 ASP 5 LEU 6 LEU 7 SER 8 ALA 9 GLU 10 ASP 11 ILE 12 LYS 13 LYS 14 ALA 15 ILE 16 GLY 17 ALA 18 PHE 19 THR 20 ALA 21 ALA 22 ASP 23 SER 24 PHE 25 ASP 26 HIS 27 LYS 28 LYS 29 PHE 30 PHE 31 GLN 32 MET 33 VAL 34 GLY 35 LEU 36 LYS 37 LYS 38 LYS 39 SER 40 ALA 41 ASP 42 ASP 43 VAL 44 LYS 45 LYS 46 VAL 47 PHE 48 HIS 49 ILE 50 LEU 51 ASP 52 LYS 53 ASP 54 LYS 55 SER 56 GLY 57 PHE 58 ILE 59 GLU 60 GLU 61 ASP 62 GLU 63 LEU 64 GLY 65 SER 66 ILE 67 LEU 68 LYS 69 GLY 70 PHE 71 SER 72 SER 73 ASP 74 ALA 75 ARG 76 ASP 77 LEU 78 SER 79 ALA 80 LYS 81 GLU 82 THR 83 LYS 84 THR 85 LEU 86 MET 87 ALA 88 ALA 89 GLY 90 ASP 91 LYS 92 ASP 93 GLY 94 ASP 95 GLY 96 LYS 97 ILE 98 GLY 99 VAL 100 GLU 101 GLU 102 PHE 103 SER 104 THR 105 LEU 106 VAL 107 ALA 108 GLU 109 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 1G33 "Crystal Structure Of Rat Parvalbumin Without The N-Terminal Domain" 66.06 73 100.00 100.00 9.14e-39 PDB 1RTP "Refined X-ray Structure Of Rat Parvalbumin, A Mammalian Alpha-lineage Parvalbumin, At 2.0 A Resolution" 100.00 109 100.00 100.00 1.25e-65 PDB 1RWY "Crystal Structure Of Rat Alpha-parvalbumin At 1.05 Resolution" 100.00 109 100.00 100.00 1.25e-65 PDB 1S3P "Crystal Structure Of Rat Alpha-parvalbumin S55d/e59d Mutant" 100.00 109 98.17 99.08 4.13e-64 PDB 1XVJ "Crystal Structure Of Rat Alpha-Parvalbumin D94sG98E MUTANT" 100.00 109 98.17 98.17 8.39e-64 PDB 2JWW "Calcium-Free Rat Alpha-Parvalbumin" 100.00 109 100.00 100.00 1.25e-65 PDB 3F45 "Structure Of The R75a Mutant Of Rat Alpha-Parvalbumin" 100.00 109 99.08 99.08 1.71e-64 GB AAA41799 "parvalbumin [Rattus norvegicus]" 100.00 110 100.00 100.00 9.70e-66 GB AAA41800 "parvalbumin [Rattus norvegicus]" 100.00 110 100.00 100.00 9.70e-66 GB AAI26091 "Parvalbumin [Rattus norvegicus]" 100.00 110 100.00 100.00 9.70e-66 GB EDM15886 "parvalbumin, isoform CRA_a [Rattus norvegicus]" 71.56 78 100.00 100.00 4.70e-43 GB EDM15887 "parvalbumin, isoform CRA_b [Rattus norvegicus]" 91.74 140 100.00 100.00 5.60e-60 REF NP_071944 "parvalbumin alpha [Rattus norvegicus]" 100.00 110 100.00 100.00 9.70e-66 REF XP_006241991 "PREDICTED: parvalbumin alpha isoform X1 [Rattus norvegicus]" 100.00 110 100.00 100.00 9.70e-66 SP P02625 "RecName: Full=Parvalbumin alpha" 100.00 110 100.00 100.00 9.70e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $parvalbumin rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $parvalbumin 'recombinant technology' . Escherichia coli . pET11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $parvalbumin 3 mM '[U-100% 15N]' MES 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' EDTA 5 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $parvalbumin 3 mM '[U-98% 13C; U-98% 15N]' MES 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' EDTA 5 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 170 5 mM pH 6.0 0.05 pH pressure 1 . atm temperature 298 0.5 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $citation_1 $citation_1 water H 1 protons ppm 4.78 internal direct . . . 1.0 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citation_1 $citation_1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER C C 178.200 0.10 1 2 2 2 MET HA H 4.426 0.02 1 3 2 2 MET HB2 H 2.130 0.02 2 4 2 2 MET HB3 H 2.210 0.02 2 5 2 2 MET HG2 H 2.620 0.02 2 6 2 2 MET HG3 H 2.510 0.02 2 7 2 2 MET C C 178.200 0.10 1 8 2 2 MET CA C 57.600 0.05 1 9 2 2 MET CB C 31.900 0.05 1 10 2 2 MET CG C 32.400 0.05 1 11 3 3 THR H H 7.791 0.02 1 12 3 3 THR HA H 4.908 0.02 1 13 3 3 THR HB H 4.590 0.02 1 14 3 3 THR HG2 H 1.293 0.02 2 15 3 3 THR C C 175.300 0.10 1 16 3 3 THR CA C 62.927 0.05 1 17 3 3 THR CB C 67.923 0.05 1 18 3 3 THR CG2 C 22.400 0.05 1 19 3 3 THR N N 106.600 0.05 1 20 4 4 ASP H H 7.618 0.02 1 21 4 4 ASP HA H 4.648 0.02 1 22 4 4 ASP HB2 H 2.770 0.02 2 23 4 4 ASP HB3 H 2.770 0.02 2 24 4 4 ASP C C 176.300 0.10 1 25 4 4 ASP CA C 55.850 0.05 1 26 4 4 ASP CB C 41.200 0.05 1 27 4 4 ASP N N 119.000 0.05 1 28 5 5 LEU H H 7.460 0.02 1 29 5 5 LEU HA H 4.367 0.02 1 30 5 5 LEU HB2 H 1.837 0.02 2 31 5 5 LEU HB3 H 1.273 0.02 2 32 5 5 LEU HD1 H 0.860 0.02 2 33 5 5 LEU HD2 H 0.835 0.02 2 34 5 5 LEU HG H 1.570 0.02 1 35 5 5 LEU C C 175.400 0.10 1 36 5 5 LEU CA C 56.300 0.05 1 37 5 5 LEU CB C 45.370 0.05 1 38 5 5 LEU CD1 C 26.500 0.05 1 39 5 5 LEU CD2 C 23.600 0.05 1 40 5 5 LEU CG C 27.340 0.05 1 41 5 5 LEU N N 119.200 0.05 1 42 6 6 LEU H H 7.930 0.02 1 43 6 6 LEU HA H 4.721 0.02 1 44 6 6 LEU HB2 H 1.616 0.02 2 45 6 6 LEU HB3 H 1.616 0.02 2 46 6 6 LEU HD1 H 1.210 0.02 2 47 6 6 LEU HD2 H 0.921 0.02 2 48 6 6 LEU HG H 1.590 0.02 1 49 6 6 LEU C C 175.100 0.10 1 50 6 6 LEU CA C 52.300 0.05 1 51 6 6 LEU CB C 45.100 0.05 1 52 6 6 LEU CD1 C 27.180 0.05 1 53 6 6 LEU CD2 C 22.500 0.05 1 54 6 6 LEU CG C 27.000 0.05 1 55 6 6 LEU N N 118.330 0.05 1 56 7 7 SER H H 8.446 0.02 1 57 7 7 SER HA H 4.554 0.02 1 58 7 7 SER HB2 H 4.119 0.02 2 59 7 7 SER HB3 H 3.941 0.02 2 60 7 7 SER C C 176.700 0.10 1 61 7 7 SER CA C 57.300 0.05 1 62 7 7 SER CB C 63.700 0.05 1 63 7 7 SER N N 113.700 0.05 1 64 8 8 ALA H H 9.268 0.02 1 65 8 8 ALA HA H 4.017 0.02 1 66 8 8 ALA HB H 1.554 0.02 2 67 8 8 ALA C C 180.200 0.10 1 68 8 8 ALA CA C 55.571 0.05 1 69 8 8 ALA CB C 18.500 0.05 1 70 8 8 ALA N N 130.285 0.05 1 71 9 9 GLU H H 8.443 0.02 1 72 9 9 GLU HA H 4.064 0.02 1 73 9 9 GLU HB2 H 1.977 0.02 2 74 9 9 GLU HB3 H 1.977 0.02 2 75 9 9 GLU HG2 H 2.314 0.02 2 76 9 9 GLU HG3 H 2.314 0.02 2 77 9 9 GLU C C 178.800 0.10 1 78 9 9 GLU CA C 59.200 0.05 1 79 9 9 GLU CB C 29.370 0.05 1 80 9 9 GLU CG C 36.230 0.05 1 81 9 9 GLU N N 117.700 0.05 1 82 10 10 ASP H H 7.341 0.02 1 83 10 10 ASP HA H 4.459 0.02 1 84 10 10 ASP HB2 H 2.886 0.02 2 85 10 10 ASP HB3 H 2.886 0.02 2 86 10 10 ASP C C 178.700 0.10 1 87 10 10 ASP CA C 57.100 0.05 1 88 10 10 ASP CB C 39.500 0.05 1 89 10 10 ASP N N 121.300 0.05 1 90 11 11 ILE H H 8.313 0.02 1 91 11 11 ILE HA H 3.603 0.02 1 92 11 11 ILE HB H 1.947 0.02 1 93 11 11 ILE HD1 H 0.970 0.02 2 94 11 11 ILE HG12 H 0.870 0.02 2 95 11 11 ILE HG13 H 0.870 0.02 2 96 11 11 ILE HG2 H 1.010 0.02 2 97 11 11 ILE C C 176.600 0.10 1 98 11 11 ILE CA C 66.621 0.05 1 99 11 11 ILE CB C 38.817 0.05 1 100 11 11 ILE CD1 C 14.200 0.05 1 101 11 11 ILE CG1 C 30.100 0.05 1 102 11 11 ILE CG2 C 18.500 0.05 1 103 11 11 ILE N N 119.900 0.05 1 104 12 12 LYS H H 7.940 0.02 1 105 12 12 LYS HA H 3.961 0.02 1 106 12 12 LYS HB2 H 1.910 0.02 2 107 12 12 LYS HB3 H 1.910 0.02 2 108 12 12 LYS HD2 H 1.680 0.02 2 109 12 12 LYS HD3 H 1.680 0.02 2 110 12 12 LYS HE2 H 2.940 0.02 2 111 12 12 LYS HE3 H 2.940 0.02 1 112 12 12 LYS HG2 H 1.400 0.02 2 113 12 12 LYS HG3 H 1.540 0.02 2 114 12 12 LYS C C 180.200 0.10 1 115 12 12 LYS CA C 59.900 0.05 1 116 12 12 LYS CB C 32.500 0.05 1 117 12 12 LYS CD C 29.600 0.05 1 118 12 12 LYS CE C 42.100 0.05 1 119 12 12 LYS CG C 25.100 0.05 1 120 12 12 LYS N N 118.400 0.05 1 121 13 13 LYS H H 7.767 0.02 1 122 13 13 LYS HA H 3.950 0.02 1 123 13 13 LYS HB2 H 1.910 0.02 2 124 13 13 LYS HB3 H 1.910 0.02 2 125 13 13 LYS HD2 H 1.680 0.02 2 126 13 13 LYS HD3 H 1.680 0.02 2 127 13 13 LYS HE2 H 2.930 0.02 2 128 13 13 LYS HE3 H 2.930 0.02 1 129 13 13 LYS HG2 H 1.390 0.02 2 130 13 13 LYS HG3 H 1.550 0.02 2 131 13 13 LYS C C 178.600 0.10 1 132 13 13 LYS CA C 59.400 0.05 1 133 13 13 LYS CB C 32.700 0.05 1 134 13 13 LYS CD C 29.300 0.05 1 135 13 13 LYS CE C 42.400 0.05 1 136 13 13 LYS CG C 24.800 0.05 1 137 13 13 LYS N N 119.400 0.05 1 138 14 14 ALA H H 8.350 0.02 1 139 14 14 ALA HA H 4.237 0.02 1 140 14 14 ALA HB H 1.282 0.02 2 141 14 14 ALA C C 178.800 0.10 1 142 14 14 ALA CA C 54.900 0.05 1 143 14 14 ALA CB C 19.900 0.05 1 144 14 14 ALA N N 122.100 0.05 1 145 15 15 ILE H H 8.714 0.02 1 146 15 15 ILE HA H 3.958 0.02 1 147 15 15 ILE HB H 2.153 0.02 1 148 15 15 ILE HD1 H 0.970 0.02 2 149 15 15 ILE HG12 H 1.779 0.02 2 150 15 15 ILE HG13 H 1.654 0.02 2 151 15 15 ILE HG2 H 0.980 0.02 2 152 15 15 ILE C C 180.400 0.10 1 153 15 15 ILE CA C 64.000 0.05 1 154 15 15 ILE CB C 36.900 0.05 1 155 15 15 ILE CD1 C 13.100 0.05 1 156 15 15 ILE CG1 C 28.700 0.05 1 157 15 15 ILE CG2 C 17.500 0.05 1 158 15 15 ILE N N 114.700 0.05 1 159 16 16 GLY H H 7.943 0.02 1 160 16 16 GLY HA2 H 3.920 0.02 2 161 16 16 GLY HA3 H 3.818 0.02 2 162 16 16 GLY C C 174.700 0.10 1 163 16 16 GLY CA C 46.340 0.05 1 164 16 16 GLY N N 106.900 0.05 1 165 17 17 ALA H H 7.262 0.02 1 166 17 17 ALA HA H 4.081 0.02 1 167 17 17 ALA HB H 0.861 0.02 2 168 17 17 ALA C C 178.100 0.10 1 169 17 17 ALA CA C 53.000 0.05 1 170 17 17 ALA CB C 18.100 0.05 1 171 17 17 ALA N N 121.200 0.05 1 172 18 18 PHE H H 7.362 0.02 1 173 18 18 PHE HA H 5.298 0.02 1 174 18 18 PHE HB2 H 3.595 0.02 2 175 18 18 PHE HB3 H 2.598 0.02 2 176 18 18 PHE HD1 H 7.620 0.02 2 177 18 18 PHE HD2 H 7.620 0.02 2 178 18 18 PHE HE1 H 7.350 0.02 3 179 18 18 PHE HE2 H 7.350 0.02 3 180 18 18 PHE C C 176.400 0.10 1 181 18 18 PHE CA C 56.300 0.05 1 182 18 18 PHE CB C 39.200 0.05 1 183 18 18 PHE N N 115.500 0.05 1 184 19 19 THR H H 7.504 0.02 1 185 19 19 THR HA H 3.950 0.02 1 186 19 19 THR HB H 4.220 0.02 1 187 19 19 THR HG2 H 1.335 0.02 2 188 19 19 THR C C 175.400 0.10 1 189 19 19 THR CA C 65.120 0.05 1 190 19 19 THR CB C 68.800 0.05 1 191 19 19 THR CG2 C 21.900 0.05 1 192 19 19 THR N N 114.700 0.05 1 193 20 20 ALA H H 8.226 0.02 1 194 20 20 ALA HA H 4.284 0.02 1 195 20 20 ALA HB H 1.370 0.02 2 196 20 20 ALA C C 178.200 0.10 1 197 20 20 ALA CA C 51.900 0.05 1 198 20 20 ALA CB C 18.800 0.05 1 199 20 20 ALA N N 123.000 0.05 1 200 21 21 ALA H H 8.665 0.02 1 201 21 21 ALA HA H 4.054 0.02 1 202 21 21 ALA HB H 1.365 0.02 2 203 21 21 ALA C C 177.900 0.10 1 204 21 21 ALA CA C 53.300 0.05 1 205 21 21 ALA CB C 18.800 0.05 1 206 21 21 ALA N N 125.500 0.05 1 207 22 22 ASP H H 8.704 0.02 1 208 22 22 ASP HA H 4.366 0.02 1 209 22 22 ASP HB2 H 2.660 0.02 2 210 22 22 ASP HB3 H 2.660 0.02 2 211 22 22 ASP C C 175.500 0.10 1 212 22 22 ASP CA C 56.700 0.05 1 213 22 22 ASP CB C 39.300 0.05 1 214 22 22 ASP N N 116.900 0.05 1 215 23 23 SER H H 7.598 0.02 1 216 23 23 SER HA H 4.389 0.02 1 217 23 23 SER HB2 H 4.250 0.02 2 218 23 23 SER HB3 H 3.673 0.02 2 219 23 23 SER C C 176.300 0.10 1 220 23 23 SER CA C 58.900 0.05 1 221 23 23 SER CB C 65.600 0.05 1 222 23 23 SER N N 111.400 0.05 1 223 24 24 PHE H H 9.603 0.02 1 224 24 24 PHE HA H 3.560 0.02 1 225 24 24 PHE HB2 H 2.920 0.02 2 226 24 24 PHE HB3 H 2.920 0.02 2 227 24 24 PHE HD1 H 7.580 0.02 2 228 24 24 PHE HD2 H 7.580 0.02 2 229 24 24 PHE HE1 H 7.350 0.02 3 230 24 24 PHE HE2 H 7.350 0.02 3 231 24 24 PHE C C 173.700 0.10 1 232 24 24 PHE CA C 61.600 0.05 1 233 24 24 PHE CB C 39.000 0.05 1 234 24 24 PHE N N 124.100 0.05 1 235 25 25 ASP HA H 4.426 0.02 1 236 25 25 ASP HB2 H 2.522 0.02 2 237 25 25 ASP HB3 H 2.522 0.02 2 238 25 25 ASP C C 175.500 0.10 1 239 25 25 ASP CA C 51.900 0.05 1 240 25 25 ASP CB C 42.820 0.05 1 241 26 26 HIS H H 8.590 0.02 1 242 26 26 HIS HA H 3.095 0.02 1 243 26 26 HIS HB2 H 2.684 0.02 2 244 26 26 HIS HB3 H 2.491 0.02 2 245 26 26 HIS C C 174.500 0.10 1 246 26 26 HIS CA C 59.500 0.05 1 247 26 26 HIS CB C 29.300 0.05 1 248 26 26 HIS N N 122.600 0.05 1 249 27 27 LYS H H 6.876 0.02 1 250 27 27 LYS HA H 3.963 0.02 1 251 27 27 LYS HB2 H 1.776 0.02 2 252 27 27 LYS HB3 H 1.647 0.02 2 253 27 27 LYS HD2 H 1.150 0.02 2 254 27 27 LYS HD3 H 1.150 0.02 2 255 27 27 LYS HE2 H 2.960 0.02 2 256 27 27 LYS HE3 H 2.960 0.02 1 257 27 27 LYS HG2 H 0.760 0.02 2 258 27 27 LYS HG3 H 0.760 0.02 2 259 27 27 LYS C C 178.900 0.10 1 260 27 27 LYS CA C 59.100 0.05 1 261 27 27 LYS CB C 31.300 0.05 1 262 27 27 LYS CD C 29.300 0.05 1 263 27 27 LYS CE C 42.270 0.05 1 264 27 27 LYS CG C 25.500 0.05 1 265 27 27 LYS N N 120.900 0.05 1 266 28 28 LYS H H 7.001 0.02 1 267 28 28 LYS HA H 4.002 0.02 1 268 28 28 LYS HB2 H 1.829 0.02 2 269 28 28 LYS HB3 H 1.829 0.02 2 270 28 28 LYS HD2 H 1.720 0.02 2 271 28 28 LYS HD3 H 1.720 0.02 2 272 28 28 LYS HE2 H 2.940 0.02 2 273 28 28 LYS HE3 H 2.940 0.02 1 274 28 28 LYS HG2 H 1.543 0.02 2 275 28 28 LYS HG3 H 1.405 0.02 2 276 28 28 LYS C C 178.600 0.10 1 277 28 28 LYS CA C 58.710 0.05 1 278 28 28 LYS CB C 33.190 0.05 1 279 28 28 LYS CD C 29.660 0.05 1 280 28 28 LYS CE C 42.400 0.05 1 281 28 28 LYS CG C 25.610 0.05 1 282 28 28 LYS N N 118.600 0.05 1 283 29 29 PHE H H 8.270 0.02 1 284 29 29 PHE HA H 4.013 0.02 1 285 29 29 PHE HB2 H 2.480 0.02 2 286 29 29 PHE HB3 H 2.240 0.02 2 287 29 29 PHE HD1 H 6.840 0.02 2 288 29 29 PHE HD2 H 6.840 0.02 2 289 29 29 PHE HE1 H 6.580 0.02 3 290 29 29 PHE HE2 H 6.580 0.02 3 291 29 29 PHE C C 176.300 0.10 1 292 29 29 PHE CA C 62.940 0.05 1 293 29 29 PHE CB C 39.500 0.05 1 294 29 29 PHE N N 119.100 0.05 1 295 30 30 PHE H H 8.694 0.02 1 296 30 30 PHE HA H 4.367 0.02 1 297 30 30 PHE HB2 H 3.400 0.02 2 298 30 30 PHE HB3 H 2.970 0.02 2 299 30 30 PHE HD1 H 7.360 0.02 2 300 30 30 PHE HD2 H 7.360 0.02 2 301 30 30 PHE HE1 H 7.140 0.02 3 302 30 30 PHE HE2 H 7.140 0.02 3 303 30 30 PHE C C 178.700 0.10 1 304 30 30 PHE CA C 58.600 0.05 1 305 30 30 PHE CB C 36.800 0.05 1 306 30 30 PHE N N 116.280 0.05 1 307 31 31 GLN H H 7.765 0.02 1 308 31 31 GLN HA H 4.046 0.02 1 309 31 31 GLN HB2 H 2.231 0.02 2 310 31 31 GLN HB3 H 2.231 0.02 2 311 31 31 GLN HE21 H 6.690 0.02 2 312 31 31 GLN HE22 H 7.720 0.02 2 313 31 31 GLN HG2 H 2.320 0.02 2 314 31 31 GLN HG3 H 2.520 0.02 2 315 31 31 GLN C C 179.300 0.10 1 316 31 31 GLN CA C 59.200 0.05 1 317 31 31 GLN CB C 28.200 0.05 1 318 31 31 GLN CG C 33.200 0.05 1 319 31 31 GLN N N 118.000 0.05 1 320 31 31 GLN NE2 N 111.860 0.05 1 321 32 32 MET H H 8.698 0.02 1 322 32 32 MET HA H 3.931 0.02 1 323 32 32 MET HB2 H 1.990 0.02 2 324 32 32 MET HB3 H 1.880 0.02 2 325 32 32 MET HG2 H 2.400 0.02 2 326 32 32 MET HG3 H 2.910 0.02 2 327 32 32 MET C C 178.100 0.10 1 328 32 32 MET CA C 59.500 0.05 1 329 32 32 MET CB C 28.230 0.05 1 330 32 32 MET CG C 32.800 0.05 1 331 32 32 MET N N 119.700 0.05 1 332 33 33 VAL H H 8.282 0.02 1 333 33 33 VAL HA H 3.766 0.02 1 334 33 33 VAL HB H 1.384 0.02 1 335 33 33 VAL HG1 H 0.910 0.02 2 336 33 33 VAL HG2 H 0.630 0.02 2 337 33 33 VAL C C 174.600 0.10 1 338 33 33 VAL CA C 62.420 0.05 1 339 33 33 VAL CB C 31.800 0.05 1 340 33 33 VAL CG1 C 23.700 0.05 1 341 33 33 VAL CG2 C 21.200 0.05 1 342 33 33 VAL N N 114.300 0.05 1 343 34 34 GLY H H 7.172 0.02 1 344 34 34 GLY HA2 H 4.330 0.02 2 345 34 34 GLY HA3 H 3.916 0.02 2 346 34 34 GLY C C 176.600 0.10 1 347 34 34 GLY CA C 45.670 0.05 1 348 34 34 GLY N N 105.000 0.05 1 349 35 35 LEU H H 7.402 0.02 1 350 35 35 LEU HA H 4.004 0.02 1 351 35 35 LEU HB2 H 1.540 0.02 2 352 35 35 LEU HB3 H 1.540 0.02 2 353 35 35 LEU HD1 H 1.080 0.02 2 354 35 35 LEU HD2 H 0.970 0.02 2 355 35 35 LEU HG H 1.750 0.02 1 356 35 35 LEU C C 177.300 0.10 1 357 35 35 LEU CA C 56.900 0.05 1 358 35 35 LEU CB C 43.200 0.05 1 359 35 35 LEU CD1 C 25.700 0.05 1 360 35 35 LEU CD2 C 26.200 0.05 1 361 35 35 LEU CG C 28.100 0.05 1 362 35 35 LEU N N 119.600 0.05 1 363 36 36 LYS H H 7.997 0.02 1 364 36 36 LYS HA H 3.930 0.02 1 365 36 36 LYS HB2 H 1.921 0.02 2 366 36 36 LYS HB3 H 1.744 0.02 2 367 36 36 LYS HD2 H 1.620 0.02 2 368 36 36 LYS HD3 H 1.740 0.02 2 369 36 36 LYS HE2 H 2.950 0.02 2 370 36 36 LYS HE3 H 3.050 0.02 1 371 36 36 LYS HG2 H 1.376 0.02 2 372 36 36 LYS HG3 H 1.376 0.02 2 373 36 36 LYS C C 176.700 0.10 1 374 36 36 LYS CA C 57.330 0.05 1 375 36 36 LYS CB C 30.600 0.05 1 376 36 36 LYS CD C 28.100 0.05 1 377 36 36 LYS CE C 41.810 0.05 1 378 36 36 LYS CG C 25.000 0.05 1 379 36 36 LYS N N 115.350 0.05 1 380 37 37 LYS H H 7.033 0.02 1 381 37 37 LYS HA H 4.383 0.02 1 382 37 37 LYS HB2 H 2.010 0.02 2 383 37 37 LYS HB3 H 1.740 0.02 2 384 37 37 LYS HD2 H 1.680 0.02 2 385 37 37 LYS HD3 H 1.680 0.02 2 386 37 37 LYS HE2 H 2.980 0.02 2 387 37 37 LYS HE3 H 2.980 0.02 1 388 37 37 LYS HG2 H 1.380 0.02 2 389 37 37 LYS HG3 H 1.380 0.02 2 390 37 37 LYS C C 176.600 0.10 1 391 37 37 LYS CA C 55.600 0.05 1 392 37 37 LYS CB C 32.600 0.05 1 393 37 37 LYS CD C 29.470 0.05 1 394 37 37 LYS CE C 42.520 0.05 1 395 37 37 LYS CG C 25.160 0.05 1 396 37 37 LYS N N 114.600 0.05 1 397 38 38 LYS H H 6.908 0.02 1 398 38 38 LYS HA H 4.612 0.02 1 399 38 38 LYS HB2 H 2.039 0.02 2 400 38 38 LYS HB3 H 2.039 0.02 2 401 38 38 LYS HD2 H 1.772 0.02 2 402 38 38 LYS HD3 H 1.772 0.02 2 403 38 38 LYS HE2 H 2.870 0.02 2 404 38 38 LYS HE3 H 3.120 0.02 1 405 38 38 LYS HG2 H 1.300 0.02 2 406 38 38 LYS HG3 H 1.300 0.02 2 407 38 38 LYS C C 176.300 0.10 1 408 38 38 LYS CA C 53.100 0.05 1 409 38 38 LYS CB C 32.730 0.05 1 410 38 38 LYS CD C 27.340 0.05 1 411 38 38 LYS CE C 42.500 0.05 1 412 38 38 LYS CG C 24.500 0.05 1 413 38 38 LYS N N 117.300 0.05 1 414 39 39 SER H H 9.320 0.02 1 415 39 39 SER HA H 4.370 0.02 1 416 39 39 SER HB2 H 4.090 0.02 2 417 39 39 SER HB3 H 4.320 0.02 2 418 39 39 SER C C 174.300 0.10 1 419 39 39 SER CA C 57.300 0.05 1 420 39 39 SER CB C 64.900 0.05 1 421 39 39 SER N N 118.000 0.05 1 422 40 40 ALA H H 8.832 0.02 1 423 40 40 ALA HA H 4.044 0.02 1 424 40 40 ALA HB H 1.443 0.02 2 425 40 40 ALA C C 180.700 0.10 1 426 40 40 ALA CA C 55.530 0.05 1 427 40 40 ALA CB C 18.100 0.05 1 428 40 40 ALA N N 123.600 0.05 1 429 41 41 ASP H H 8.301 0.02 1 430 41 41 ASP HA H 4.340 0.02 1 431 41 41 ASP HB2 H 2.563 0.02 2 432 41 41 ASP HB3 H 2.563 0.02 2 433 41 41 ASP C C 175.000 0.10 1 434 41 41 ASP CA C 57.400 0.05 1 435 41 41 ASP CB C 40.600 0.05 1 436 41 41 ASP N N 116.300 0.05 1 437 42 42 ASP H H 7.774 0.02 1 438 42 42 ASP HA H 4.560 0.02 1 439 42 42 ASP HB2 H 2.960 0.02 2 440 42 42 ASP HB3 H 2.960 0.02 2 441 42 42 ASP C C 178.600 0.10 1 442 42 42 ASP CA C 57.420 0.05 1 443 42 42 ASP CB C 40.710 0.05 1 444 42 42 ASP N N 122.200 0.05 1 445 43 43 VAL H H 8.350 0.02 1 446 43 43 VAL HA H 3.450 0.02 1 447 43 43 VAL HB H 2.245 0.02 1 448 43 43 VAL HG1 H 0.970 0.02 2 449 43 43 VAL HG2 H 0.976 0.02 2 450 43 43 VAL C C 178.600 0.10 1 451 43 43 VAL CA C 67.900 0.05 1 452 43 43 VAL CB C 31.300 0.05 1 453 43 43 VAL CG1 C 22.300 0.05 1 454 43 43 VAL CG2 C 23.900 0.05 1 455 43 43 VAL N N 122.100 0.05 1 456 44 44 LYS H H 7.640 0.02 1 457 44 44 LYS HA H 3.870 0.02 1 458 44 44 LYS HB2 H 1.990 0.02 2 459 44 44 LYS HB3 H 1.810 0.02 2 460 44 44 LYS HD2 H 1.680 0.02 2 461 44 44 LYS HD3 H 1.680 0.02 2 462 44 44 LYS HE2 H 2.840 0.02 2 463 44 44 LYS HE3 H 2.840 0.02 1 464 44 44 LYS HG2 H 1.150 0.02 2 465 44 44 LYS HG3 H 1.150 0.02 2 466 44 44 LYS C C 178.400 0.10 1 467 44 44 LYS CA C 60.100 0.05 1 468 44 44 LYS CB C 31.900 0.05 1 469 44 44 LYS CD C 29.900 0.05 1 470 44 44 LYS CE C 42.570 0.05 1 471 44 44 LYS CG C 26.200 0.05 1 472 44 44 LYS N N 118.100 0.05 1 473 45 45 LYS H H 7.566 0.02 1 474 45 45 LYS HA H 4.030 0.02 1 475 45 45 LYS HB2 H 2.203 0.02 2 476 45 45 LYS HB3 H 1.860 0.02 2 477 45 45 LYS HD2 H 1.730 0.02 2 478 45 45 LYS HD3 H 1.730 0.02 2 479 45 45 LYS HE2 H 2.910 0.02 2 480 45 45 LYS HE3 H 2.960 0.02 1 481 45 45 LYS HG2 H 1.420 0.02 2 482 45 45 LYS HG3 H 1.420 0.02 2 483 45 45 LYS C C 179.800 0.10 1 484 45 45 LYS CA C 60.600 0.05 1 485 45 45 LYS CB C 33.000 0.05 1 486 45 45 LYS CD C 30.180 0.05 1 487 45 45 LYS CE C 42.900 0.05 1 488 45 45 LYS CG C 26.600 0.05 1 489 45 45 LYS N N 118.800 0.05 1 490 46 46 VAL H H 7.864 0.02 1 491 46 46 VAL HA H 3.367 0.02 1 492 46 46 VAL HB H 2.590 0.02 1 493 46 46 VAL HG1 H 0.960 0.02 2 494 46 46 VAL HG2 H 1.160 0.02 2 495 46 46 VAL C C 177.100 0.10 1 496 46 46 VAL CA C 66.800 0.05 1 497 46 46 VAL CB C 31.200 0.05 1 498 46 46 VAL CG1 C 21.000 0.05 1 499 46 46 VAL CG2 C 23.100 0.05 1 500 46 46 VAL N N 120.900 0.05 1 501 47 47 PHE H H 8.004 0.02 1 502 47 47 PHE HA H 2.925 0.02 1 503 47 47 PHE HB2 H 3.130 0.02 2 504 47 47 PHE HB3 H 2.690 0.02 2 505 47 47 PHE HD1 H 6.195 0.02 2 506 47 47 PHE HD2 H 6.195 0.02 2 507 47 47 PHE HE1 H 6.850 0.02 3 508 47 47 PHE HE2 H 6.850 0.02 3 509 47 47 PHE C C 175.800 0.10 1 510 47 47 PHE CA C 62.000 0.05 1 511 47 47 PHE CB C 38.000 0.05 1 512 47 47 PHE N N 119.600 0.05 1 513 48 48 HIS H H 7.862 0.02 1 514 48 48 HIS HA H 4.137 0.02 1 515 48 48 HIS HB2 H 3.219 0.02 2 516 48 48 HIS HB3 H 3.219 0.02 2 517 48 48 HIS C C 176.500 0.10 1 518 48 48 HIS CA C 58.800 0.05 1 519 48 48 HIS CB C 28.700 0.05 1 520 48 48 HIS N N 113.450 0.05 1 521 49 49 ILE H H 7.233 0.02 1 522 49 49 ILE HA H 3.508 0.02 1 523 49 49 ILE HB H 1.753 0.02 1 524 49 49 ILE HD1 H 0.720 0.02 2 525 49 49 ILE HG12 H 1.730 0.02 2 526 49 49 ILE HG13 H 0.940 0.02 2 527 49 49 ILE HG2 H 0.710 0.02 2 528 49 49 ILE C C 177.500 0.10 1 529 49 49 ILE CA C 64.300 0.05 1 530 49 49 ILE CB C 38.000 0.05 1 531 49 49 ILE CD1 C 13.700 0.05 1 532 49 49 ILE CG1 C 29.200 0.05 1 533 49 49 ILE CG2 C 17.400 0.05 1 534 49 49 ILE N N 118.200 0.05 1 535 50 50 LEU H H 7.049 0.02 1 536 50 50 LEU HA H 3.692 0.02 1 537 50 50 LEU HB2 H 1.340 0.02 2 538 50 50 LEU HB3 H 0.980 0.02 2 539 50 50 LEU HD1 H 0.590 0.02 2 540 50 50 LEU HD2 H 0.510 0.02 2 541 50 50 LEU HG H 1.570 0.02 1 542 50 50 LEU C C 176.700 0.10 1 543 50 50 LEU CA C 55.700 0.05 1 544 50 50 LEU CB C 41.300 0.05 1 545 50 50 LEU CD1 C 25.700 0.05 1 546 50 50 LEU CD2 C 21.900 0.05 1 547 50 50 LEU CG C 25.700 0.05 1 548 50 50 LEU N N 118.700 0.05 1 549 51 51 ASP H H 7.043 0.02 1 550 51 51 ASP HA H 4.130 0.02 1 551 51 51 ASP HB2 H 2.421 0.02 2 552 51 51 ASP HB3 H 1.420 0.02 2 553 51 51 ASP C C 176.700 0.10 1 554 51 51 ASP CA C 52.000 0.05 1 555 51 51 ASP CB C 38.600 0.05 1 556 51 51 ASP N N 117.900 0.05 1 557 52 52 LYS H H 7.390 0.02 1 558 52 52 LYS HA H 3.758 0.02 1 559 52 52 LYS HB2 H 1.790 0.02 2 560 52 52 LYS HB3 H 1.790 0.02 2 561 52 52 LYS HD2 H 1.680 0.02 2 562 52 52 LYS HD3 H 1.680 0.02 2 563 52 52 LYS HE2 H 2.947 0.02 2 564 52 52 LYS HE3 H 2.947 0.02 1 565 52 52 LYS HG2 H 1.370 0.02 2 566 52 52 LYS HG3 H 1.500 0.02 2 567 52 52 LYS C C 178.100 0.10 1 568 52 52 LYS CA C 59.500 0.05 1 569 52 52 LYS CB C 32.300 0.05 1 570 52 52 LYS CD C 29.310 0.05 1 571 52 52 LYS CE C 42.140 0.05 1 572 52 52 LYS CG C 24.600 0.05 1 573 52 52 LYS N N 125.800 0.05 1 574 53 53 ASP H H 8.536 0.02 1 575 53 53 ASP HA H 4.500 0.02 1 576 53 53 ASP HB2 H 2.990 0.02 2 577 53 53 ASP HB3 H 2.620 0.02 2 578 53 53 ASP C C 175.800 0.10 1 579 53 53 ASP CA C 52.700 0.05 1 580 53 53 ASP CB C 38.800 0.05 1 581 53 53 ASP N N 115.700 0.05 1 582 54 54 LYS H H 7.749 0.02 1 583 54 54 LYS HA H 3.924 0.02 1 584 54 54 LYS HB2 H 2.010 0.02 2 585 54 54 LYS HB3 H 1.830 0.02 2 586 54 54 LYS HD2 H 1.500 0.02 2 587 54 54 LYS HD3 H 1.500 0.02 2 588 54 54 LYS HE2 H 2.840 0.02 2 589 54 54 LYS HE3 H 2.840 0.02 1 590 54 54 LYS HG2 H 1.270 0.02 2 591 54 54 LYS HG3 H 1.330 0.02 2 592 54 54 LYS C C 176.700 0.10 1 593 54 54 LYS CA C 56.200 0.05 1 594 54 54 LYS CB C 28.400 0.05 1 595 54 54 LYS CD C 28.200 0.05 1 596 54 54 LYS CE C 42.950 0.05 1 597 54 54 LYS CG C 24.400 0.05 1 598 54 54 LYS N N 116.900 0.05 1 599 55 55 SER H H 9.030 0.02 1 600 55 55 SER HA H 4.333 0.02 1 601 55 55 SER HB2 H 4.070 0.02 2 602 55 55 SER HB3 H 3.806 0.02 2 603 55 55 SER C C 176.400 0.10 1 604 55 55 SER CA C 59.100 0.05 1 605 55 55 SER CB C 64.400 0.05 1 606 55 55 SER N N 117.700 0.05 1 607 56 56 GLY H H 10.840 0.02 1 608 56 56 GLY HA2 H 4.127 0.02 2 609 56 56 GLY HA3 H 3.394 0.02 2 610 56 56 GLY C C 172.000 0.10 1 611 56 56 GLY CA C 44.600 0.05 1 612 56 56 GLY N N 115.900 0.05 1 613 57 57 PHE H H 7.914 0.02 1 614 57 57 PHE HA H 5.260 0.02 1 615 57 57 PHE HB2 H 2.643 0.02 2 616 57 57 PHE HB3 H 2.643 0.02 2 617 57 57 PHE HD1 H 6.950 0.02 2 618 57 57 PHE HD2 H 6.950 0.02 2 619 57 57 PHE HE1 H 7.400 0.02 3 620 57 57 PHE HE2 H 7.400 0.02 3 621 57 57 PHE C C 173.600 0.10 1 622 57 57 PHE CA C 56.200 0.05 1 623 57 57 PHE CB C 43.770 0.05 1 624 57 57 PHE N N 115.700 0.05 1 625 58 58 ILE H H 9.296 0.02 1 626 58 58 ILE HA H 4.320 0.02 1 627 58 58 ILE HB H 1.710 0.02 1 628 58 58 ILE HD1 H 0.307 0.02 2 629 58 58 ILE HG12 H 1.250 0.02 2 630 58 58 ILE HG13 H 1.250 0.02 2 631 58 58 ILE HG2 H 0.790 0.02 2 632 58 58 ILE C C 176.300 0.10 1 633 58 58 ILE CA C 61.100 0.05 1 634 58 58 ILE CB C 38.800 0.05 1 635 58 58 ILE CD1 C 13.900 0.05 1 636 58 58 ILE CG1 C 26.500 0.05 1 637 58 58 ILE CG2 C 18.100 0.05 1 638 58 58 ILE N N 121.200 0.05 1 639 59 59 GLU H H 8.694 0.02 1 640 59 59 GLU HA H 4.480 0.02 1 641 59 59 GLU HB2 H 2.374 0.02 2 642 59 59 GLU HB3 H 1.957 0.02 2 643 59 59 GLU HG2 H 2.297 0.02 2 644 59 59 GLU HG3 H 2.297 0.02 2 645 59 59 GLU C C 177.100 0.10 1 646 59 59 GLU CA C 55.600 0.05 1 647 59 59 GLU CB C 30.500 0.05 1 648 59 59 GLU CG C 36.840 0.05 1 649 59 59 GLU N N 126.700 0.05 1 650 60 60 GLU H H 9.154 0.02 1 651 60 60 GLU HA H 3.651 0.02 1 652 60 60 GLU HB2 H 2.027 0.02 2 653 60 60 GLU HB3 H 2.122 0.02 2 654 60 60 GLU HG2 H 2.120 0.02 2 655 60 60 GLU HG3 H 2.210 0.02 2 656 60 60 GLU C C 177.900 0.10 1 657 60 60 GLU CA C 61.300 0.05 1 658 60 60 GLU CB C 29.600 0.05 1 659 60 60 GLU CG C 36.300 0.05 1 660 60 60 GLU N N 122.100 0.05 1 661 61 61 ASP H H 8.717 0.02 1 662 61 61 ASP HA H 4.360 0.02 1 663 61 61 ASP HB2 H 2.660 0.02 2 664 61 61 ASP HB3 H 2.660 0.02 2 665 61 61 ASP C C 178.000 0.10 1 666 61 61 ASP CA C 56.460 0.05 1 667 61 61 ASP CB C 39.720 0.05 1 668 61 61 ASP N N 115.300 0.05 1 669 62 62 GLU H H 7.450 0.02 1 670 62 62 GLU HA H 4.200 0.02 1 671 62 62 GLU HB2 H 1.920 0.02 2 672 62 62 GLU HB3 H 1.920 0.02 2 673 62 62 GLU C C 178.600 0.10 1 674 62 62 GLU CA C 57.250 0.05 1 675 62 62 GLU CB C 32.900 0.05 1 676 62 62 GLU N N 119.300 0.05 1 677 63 63 LEU H H 8.210 0.02 1 678 63 63 LEU HA H 3.900 0.02 1 679 63 63 LEU HB2 H 1.780 0.02 2 680 63 63 LEU HB3 H 1.505 0.02 2 681 63 63 LEU HD1 H 0.890 0.02 2 682 63 63 LEU HD2 H 0.887 0.02 2 683 63 63 LEU C C 178.200 0.10 1 684 63 63 LEU CA C 57.000 0.05 1 685 63 63 LEU CB C 42.000 0.05 1 686 63 63 LEU CD1 C 23.900 0.05 1 687 63 63 LEU CD2 C 26.100 0.05 1 688 63 63 LEU CG C 32.800 0.05 1 689 63 63 LEU N N 123.300 0.05 1 690 64 64 GLY H H 8.097 0.02 1 691 64 64 GLY HA2 H 3.960 0.02 2 692 64 64 GLY HA3 H 3.890 0.02 2 693 64 64 GLY C C 175.900 0.10 1 694 64 64 GLY CA C 46.800 0.05 1 695 64 64 GLY N N 103.430 0.05 1 696 65 65 SER H H 7.340 0.02 1 697 65 65 SER HA H 4.870 0.02 1 698 65 65 SER HB2 H 4.090 0.02 2 699 65 65 SER HB3 H 3.860 0.02 2 700 65 65 SER C C 176.600 0.10 1 701 65 65 SER CA C 57.600 0.05 1 702 65 65 SER CB C 63.700 0.05 1 703 65 65 SER N N 114.100 0.05 1 704 66 66 ILE H H 7.677 0.02 1 705 66 66 ILE HA H 4.008 0.02 1 706 66 66 ILE HB H 2.200 0.02 1 707 66 66 ILE HD1 H 0.980 0.02 2 708 66 66 ILE HG12 H 1.781 0.02 2 709 66 66 ILE HG13 H 1.255 0.02 2 710 66 66 ILE HG2 H 0.727 0.02 2 711 66 66 ILE C C 176.400 0.10 1 712 66 66 ILE CA C 65.100 0.05 1 713 66 66 ILE CB C 37.800 0.05 1 714 66 66 ILE CD1 C 13.700 0.05 1 715 66 66 ILE CG1 C 29.100 0.05 1 716 66 66 ILE CG2 C 16.200 0.05 1 717 66 66 ILE N N 122.400 0.05 1 718 67 67 LEU H H 8.712 0.02 1 719 67 67 LEU HA H 4.019 0.02 1 720 67 67 LEU HB2 H 1.871 0.02 2 721 67 67 LEU HB3 H 1.114 0.02 2 722 67 67 LEU HD1 H 0.489 0.02 2 723 67 67 LEU HD2 H -0.094 0.02 2 724 67 67 LEU HG H 1.150 0.02 1 725 67 67 LEU C C 180.400 0.10 1 726 67 67 LEU CA C 58.300 0.05 1 727 67 67 LEU CB C 40.700 0.05 1 728 67 67 LEU CD1 C 24.300 0.05 1 729 67 67 LEU CD2 C 21.800 0.05 1 730 67 67 LEU CG C 26.200 0.05 1 731 67 67 LEU N N 118.900 0.05 1 732 68 68 LYS H H 7.430 0.02 1 733 68 68 LYS HA H 4.703 0.02 1 734 68 68 LYS HB2 H 1.820 0.02 2 735 68 68 LYS HB3 H 1.900 0.02 2 736 68 68 LYS HD2 H 1.670 0.02 2 737 68 68 LYS HD3 H 1.670 0.02 2 738 68 68 LYS HE2 H 3.060 0.02 2 739 68 68 LYS HE3 H 3.000 0.02 1 740 68 68 LYS HG2 H 1.380 0.02 2 741 68 68 LYS HG3 H 1.280 0.02 2 742 68 68 LYS C C 178.700 0.10 1 743 68 68 LYS CA C 57.400 0.05 1 744 68 68 LYS CB C 32.890 0.05 1 745 68 68 LYS CD C 30.290 0.05 1 746 68 68 LYS CE C 43.300 0.05 1 747 68 68 LYS CG C 27.120 0.05 1 748 68 68 LYS N N 117.300 0.05 1 749 69 69 GLY H H 7.711 0.02 1 750 69 69 GLY HA2 H 3.750 0.02 2 751 69 69 GLY HA3 H 3.291 0.02 2 752 69 69 GLY C C 173.700 0.10 1 753 69 69 GLY CA C 45.800 0.05 1 754 69 69 GLY N N 105.500 0.05 1 755 70 70 PHE H H 7.617 0.02 1 756 70 70 PHE HA H 4.326 0.02 1 757 70 70 PHE HB2 H 3.448 0.02 2 758 70 70 PHE HB3 H 3.063 0.02 2 759 70 70 PHE HD1 H 6.720 0.02 2 760 70 70 PHE HD2 H 6.720 0.02 2 761 70 70 PHE C C 175.500 0.10 1 762 70 70 PHE CA C 60.200 0.05 1 763 70 70 PHE CB C 39.200 0.05 1 764 70 70 PHE HE1 H 6.390 0.05 3 765 70 70 PHE HE2 H 6.390 0.05 3 766 70 70 PHE N N 117.060 0.05 1 767 71 71 SER H H 8.030 0.02 1 768 71 71 SER HA H 4.576 0.02 1 769 71 71 SER HB2 H 3.620 0.02 2 770 71 71 SER HB3 H 3.620 0.02 2 771 71 71 SER C C 175.500 0.10 1 772 71 71 SER CA C 57.800 0.05 1 773 71 71 SER CB C 64.700 0.05 1 774 71 71 SER N N 112.200 0.05 1 775 72 72 SER H H 8.993 0.02 1 776 72 72 SER HA H 4.323 0.02 1 777 72 72 SER HB2 H 3.982 0.02 2 778 72 72 SER HB3 H 3.982 0.02 2 779 72 72 SER C C 173.700 0.10 1 780 72 72 SER CA C 61.900 0.05 1 781 72 72 SER CB C 63.050 0.05 1 782 72 72 SER N N 123.900 0.05 1 783 73 73 ASP H H 8.084 0.02 1 784 73 73 ASP HA H 4.593 0.02 1 785 73 73 ASP HB2 H 2.660 0.02 2 786 73 73 ASP HB3 H 2.660 0.02 2 787 73 73 ASP C C 175.900 0.10 1 788 73 73 ASP CA C 53.400 0.05 1 789 73 73 ASP CB C 40.500 0.05 1 790 73 73 ASP N N 118.500 0.05 1 791 74 74 ALA H H 7.760 0.02 1 792 74 74 ALA HA H 4.210 0.02 1 793 74 74 ALA HB H 1.370 0.02 2 794 74 74 ALA C C 176.100 0.10 1 795 74 74 ALA CA C 51.900 0.05 1 796 74 74 ALA CB C 22.200 0.05 1 797 74 74 ALA N N 123.100 0.05 1 798 75 75 ARG H H 8.159 0.02 1 799 75 75 ARG HA H 4.325 0.02 1 800 75 75 ARG HB2 H 1.950 0.02 2 801 75 75 ARG HB3 H 1.790 0.02 2 802 75 75 ARG HD2 H 3.140 0.02 2 803 75 75 ARG HD3 H 3.050 0.02 2 804 75 75 ARG HE H 6.974 0.02 1 805 75 75 ARG HG2 H 1.140 0.02 2 806 75 75 ARG HG3 H 1.440 0.02 2 807 75 75 ARG C C 175.600 0.10 1 808 75 75 ARG CA C 54.700 0.05 1 809 75 75 ARG CB C 30.900 0.05 1 810 75 75 ARG CD C 43.700 0.05 1 811 75 75 ARG CG C 26.500 0.05 1 812 75 75 ARG N N 116.800 0.05 1 813 75 75 ARG NE N 119.400 0.05 1 814 76 76 ASP H H 8.078 0.02 1 815 76 76 ASP HA H 4.720 0.02 1 816 76 76 ASP HB2 H 2.550 0.02 2 817 76 76 ASP HB3 H 2.310 0.02 2 818 76 76 ASP C C 178.300 0.10 1 819 76 76 ASP CA C 54.300 0.05 1 820 76 76 ASP CB C 41.300 0.05 1 821 76 76 ASP N N 117.060 0.05 1 822 77 77 LEU H H 8.774 0.02 1 823 77 77 LEU HA H 4.306 0.02 1 824 77 77 LEU HB2 H 1.846 0.02 2 825 77 77 LEU HB3 H 1.508 0.02 2 826 77 77 LEU HD1 H 0.321 0.02 2 827 77 77 LEU HD2 H -0.016 0.02 2 828 77 77 LEU HG H 1.510 0.02 1 829 77 77 LEU C C 178.200 0.10 1 830 77 77 LEU CA C 54.200 0.05 1 831 77 77 LEU CB C 41.900 0.05 1 832 77 77 LEU CD1 C 25.600 0.05 1 833 77 77 LEU CD2 C 21.200 0.05 1 834 77 77 LEU CG C 26.800 0.05 1 835 77 77 LEU N N 121.100 0.05 1 836 78 78 SER H H 10.219 0.02 1 837 78 78 SER HA H 4.547 0.02 1 838 78 78 SER HB2 H 4.520 0.02 2 839 78 78 SER HB3 H 4.150 0.02 2 840 78 78 SER C C 175.900 0.10 1 841 78 78 SER CA C 56.900 0.05 1 842 78 78 SER CB C 66.000 0.05 1 843 78 78 SER N N 119.400 0.05 1 844 79 79 ALA H H 9.111 0.02 1 845 79 79 ALA HA H 4.193 0.02 1 846 79 79 ALA HB H 1.476 0.02 2 847 79 79 ALA C C 180.200 0.10 1 848 79 79 ALA CA C 55.600 0.05 1 849 79 79 ALA CB C 17.600 0.05 1 850 79 79 ALA N N 125.800 0.05 1 851 80 80 LYS H H 8.390 0.02 1 852 80 80 LYS HA H 4.040 0.02 1 853 80 80 LYS HB2 H 1.880 0.02 2 854 80 80 LYS HB3 H 1.750 0.02 2 855 80 80 LYS HD2 H 1.670 0.02 2 856 80 80 LYS HD3 H 1.670 0.02 2 857 80 80 LYS HE2 H 2.950 0.02 2 858 80 80 LYS HE3 H 2.950 0.02 1 859 80 80 LYS HG2 H 1.360 0.02 2 860 80 80 LYS HG3 H 1.360 0.02 2 861 80 80 LYS C C 179.800 0.10 1 862 80 80 LYS CA C 59.500 0.05 1 863 80 80 LYS CB C 32.600 0.05 1 864 80 80 LYS CD C 29.700 0.05 1 865 80 80 LYS CE C 42.600 0.05 1 866 80 80 LYS CG C 24.500 0.05 1 867 80 80 LYS N N 118.700 0.05 1 868 81 81 GLU H H 8.032 0.02 1 869 81 81 GLU HA H 4.055 0.02 1 870 81 81 GLU HB2 H 2.550 0.02 2 871 81 81 GLU HB3 H 1.930 0.02 2 872 81 81 GLU HG2 H 2.460 0.02 2 873 81 81 GLU HG3 H 2.700 0.02 2 874 81 81 GLU C C 180.100 0.10 1 875 81 81 GLU CA C 59.100 0.05 1 876 81 81 GLU CB C 31.900 0.05 1 877 81 81 GLU CG C 38.100 0.05 1 878 81 81 GLU N N 120.200 0.05 1 879 82 82 THR H H 8.860 0.02 1 880 82 82 THR HA H 4.240 0.02 1 881 82 82 THR HB H 3.570 0.02 1 882 82 82 THR HG2 H 1.119 0.02 2 883 82 82 THR C C 175.900 0.10 1 884 82 82 THR CA C 67.400 0.05 1 885 82 82 THR CB C 67.400 0.05 1 886 82 82 THR CG2 C 22.500 0.05 1 887 82 82 THR N N 117.500 0.05 1 888 83 83 LYS H H 8.300 0.02 1 889 83 83 LYS HA H 3.948 0.02 1 890 83 83 LYS HB2 H 1.930 0.02 2 891 83 83 LYS HB3 H 1.930 0.02 2 892 83 83 LYS HD2 H 1.670 0.02 2 893 83 83 LYS HD3 H 1.670 0.02 2 894 83 83 LYS HE2 H 2.930 0.02 2 895 83 83 LYS HE3 H 2.930 0.02 1 896 83 83 LYS HG2 H 1.540 0.02 2 897 83 83 LYS HG3 H 1.390 0.02 2 898 83 83 LYS C C 179.800 0.10 1 899 83 83 LYS CA C 59.700 0.05 1 900 83 83 LYS CB C 32.300 0.05 1 901 83 83 LYS CD C 29.200 0.05 1 902 83 83 LYS CE C 42.400 0.05 1 903 83 83 LYS CG C 25.400 0.05 1 904 83 83 LYS N N 122.300 0.05 1 905 84 84 THR H H 8.000 0.02 1 906 84 84 THR HA H 4.322 0.02 1 907 84 84 THR HB H 3.937 0.02 1 908 84 84 THR HG2 H 1.330 0.02 2 909 84 84 THR C C 176.200 0.10 1 910 84 84 THR CA C 68.800 0.05 1 911 84 84 THR CB C 66.800 0.05 1 912 84 84 THR CG2 C 21.800 0.05 1 913 84 84 THR N N 117.200 0.05 1 914 85 85 LEU H H 7.746 0.02 1 915 85 85 LEU HA H 4.017 0.02 1 916 85 85 LEU HB2 H 1.937 0.02 2 917 85 85 LEU HB3 H 1.558 0.02 2 918 85 85 LEU HD1 H 0.790 0.02 2 919 85 85 LEU HD2 H 0.830 0.02 2 920 85 85 LEU HG H 1.570 0.02 1 921 85 85 LEU C C 177.800 0.10 1 922 85 85 LEU CA C 57.700 0.05 1 923 85 85 LEU CB C 41.800 0.05 1 924 85 85 LEU CD1 C 24.300 0.05 1 925 85 85 LEU CD2 C 26.800 0.05 1 926 85 85 LEU CG C 27.000 0.05 1 927 85 85 LEU N N 124.100 0.05 1 928 86 86 MET H H 8.695 0.02 1 929 86 86 MET HA H 4.200 0.02 1 930 86 86 MET HB2 H 2.140 0.02 2 931 86 86 MET HB3 H 1.900 0.02 2 932 86 86 MET HG2 H 2.510 0.02 2 933 86 86 MET HG3 H 2.590 0.02 2 934 86 86 MET C C 177.700 0.10 1 935 86 86 MET CA C 57.300 0.05 1 936 86 86 MET CB C 31.200 0.05 1 937 86 86 MET CG C 45.500 0.05 1 938 86 86 MET N N 119.100 0.05 1 939 87 87 ALA H H 7.991 0.02 1 940 87 87 ALA HA H 4.230 0.02 1 941 87 87 ALA HB H 1.943 0.02 2 942 87 87 ALA C C 179.800 0.10 1 943 87 87 ALA CA C 55.000 0.05 1 944 87 87 ALA CB C 17.000 0.05 1 945 87 87 ALA N N 118.900 0.05 1 946 88 88 ALA H H 7.370 0.02 1 947 88 88 ALA HA H 4.201 0.02 1 948 88 88 ALA HB H 1.364 0.02 2 949 88 88 ALA C C 179.100 0.10 1 950 88 88 ALA CA C 53.700 0.05 1 951 88 88 ALA CB C 18.800 0.05 1 952 88 88 ALA N N 117.700 0.05 1 953 89 89 GLY H H 8.149 0.02 1 954 89 89 GLY HA2 H 4.150 0.02 2 955 89 89 GLY HA3 H 3.270 0.02 2 956 89 89 GLY C C 173.100 0.10 1 957 89 89 GLY CA C 46.100 0.05 1 958 89 89 GLY N N 102.700 0.05 1 959 90 90 ASP H H 8.519 0.02 1 960 90 90 ASP HA H 4.763 0.02 1 961 90 90 ASP HB2 H 2.881 0.02 2 962 90 90 ASP HB3 H 2.471 0.02 2 963 90 90 ASP C C 177.000 0.10 1 964 90 90 ASP CA C 53.500 0.05 1 965 90 90 ASP CB C 39.800 0.05 1 966 90 90 ASP N N 120.200 0.05 1 967 91 91 LYS H H 8.791 0.02 1 968 91 91 LYS HA H 4.206 0.02 1 969 91 91 LYS HB2 H 1.920 0.02 2 970 91 91 LYS HB3 H 1.920 0.02 2 971 91 91 LYS HD2 H 1.670 0.02 2 972 91 91 LYS HD3 H 1.670 0.02 2 973 91 91 LYS HE2 H 2.990 0.02 2 974 91 91 LYS HE3 H 2.990 0.02 1 975 91 91 LYS HG2 H 1.540 0.02 2 976 91 91 LYS HG3 H 1.540 0.02 2 977 91 91 LYS C C 178.500 0.10 1 978 91 91 LYS CA C 57.000 0.05 1 979 91 91 LYS CB C 33.000 0.05 1 980 91 91 LYS CD C 28.800 0.05 1 981 91 91 LYS CE C 42.700 0.05 1 982 91 91 LYS CG C 24.900 0.05 1 983 91 91 LYS N N 127.000 0.05 1 984 92 92 ASP H H 8.665 0.02 1 985 92 92 ASP HA H 4.640 0.02 1 986 92 92 ASP HB2 H 2.700 0.02 2 987 92 92 ASP HB3 H 2.700 0.02 2 988 92 92 ASP C C 177.500 0.10 1 989 92 92 ASP CA C 54.200 0.05 1 990 92 92 ASP CB C 40.080 0.05 1 991 92 92 ASP N N 117.700 0.05 1 992 93 93 GLY H H 8.286 0.02 1 993 93 93 GLY HA2 H 3.970 0.02 2 994 93 93 GLY HA3 H 3.830 0.02 2 995 93 93 GLY C C 175.500 0.10 1 996 93 93 GLY CA C 46.900 0.05 1 997 93 93 GLY N N 111.000 0.05 1 998 94 94 ASP H H 8.862 0.02 1 999 94 94 ASP HA H 4.528 0.02 1 1000 94 94 ASP HB2 H 2.810 0.02 2 1001 94 94 ASP HB3 H 2.420 0.02 2 1002 94 94 ASP C C 177.500 0.10 1 1003 94 94 ASP CA C 53.100 0.05 1 1004 94 94 ASP CB C 40.200 0.05 1 1005 94 94 ASP N N 120.800 0.05 1 1006 95 95 GLY H H 10.070 0.02 1 1007 95 95 GLY HA2 H 3.919 0.02 2 1008 95 95 GLY HA3 H 3.569 0.02 2 1009 95 95 GLY C C 173.100 0.10 1 1010 95 95 GLY CA C 46.300 0.05 1 1011 95 95 GLY N N 112.600 0.05 1 1012 96 96 LYS H H 7.617 0.02 1 1013 96 96 LYS HA H 4.688 0.02 1 1014 96 96 LYS HB2 H 1.620 0.02 2 1015 96 96 LYS HB3 H 1.470 0.02 2 1016 96 96 LYS HD2 H 0.750 0.02 2 1017 96 96 LYS HD3 H 0.950 0.02 2 1018 96 96 LYS HE2 H 1.860 0.02 2 1019 96 96 LYS HE3 H 2.160 0.02 1 1020 96 96 LYS HG2 H 0.750 0.02 2 1021 96 96 LYS HG3 H 0.950 0.02 2 1022 96 96 LYS C C 173.900 0.10 1 1023 96 96 LYS CA C 54.300 0.05 1 1024 96 96 LYS CB C 35.800 0.05 1 1025 96 96 LYS CD C 29.400 0.05 1 1026 96 96 LYS CE C 41.600 0.05 1 1027 96 96 LYS CG C 23.200 0.05 1 1028 96 96 LYS N N 116.300 0.05 1 1029 97 97 ILE H H 8.453 0.02 1 1030 97 97 ILE HA H 4.682 0.02 1 1031 97 97 ILE HB H 1.964 0.02 1 1032 97 97 ILE HD1 H 0.863 0.02 2 1033 97 97 ILE HG12 H 1.684 0.02 2 1034 97 97 ILE HG13 H 1.684 0.02 2 1035 97 97 ILE HG2 H 1.127 0.02 2 1036 97 97 ILE C C 176.400 0.10 1 1037 97 97 ILE CA C 60.100 0.05 1 1038 97 97 ILE CB C 40.200 0.05 1 1039 97 97 ILE CD1 C 13.700 0.05 1 1040 97 97 ILE CG1 C 27.600 0.05 1 1041 97 97 ILE CG2 C 17.500 0.05 1 1042 97 97 ILE N N 118.800 0.05 1 1043 98 98 GLY H H 9.502 0.02 1 1044 98 98 GLY HA2 H 4.860 0.02 2 1045 98 98 GLY HA3 H 3.960 0.02 2 1046 98 98 GLY C C 174.300 0.10 1 1047 98 98 GLY CA C 44.500 0.05 1 1048 98 98 GLY N N 115.800 0.05 1 1049 99 99 VAL H H 8.040 0.02 1 1050 99 99 VAL HA H 2.204 0.02 1 1051 99 99 VAL HB H 1.352 0.02 1 1052 99 99 VAL HG1 H 0.739 0.02 2 1053 99 99 VAL HG2 H 0.512 0.02 2 1054 99 99 VAL C C 177.400 0.10 1 1055 99 99 VAL CA C 65.400 0.05 1 1056 99 99 VAL CB C 31.000 0.05 1 1057 99 99 VAL CG1 C 19.500 0.05 1 1058 99 99 VAL CG2 C 22.000 0.05 1 1059 99 99 VAL N N 120.300 0.05 1 1060 100 100 GLU H H 8.310 0.02 1 1061 100 100 GLU HA H 4.109 0.02 1 1062 100 100 GLU HB2 H 1.990 0.02 2 1063 100 100 GLU HB3 H 1.990 0.02 2 1064 100 100 GLU HG2 H 2.270 0.02 2 1065 100 100 GLU HG3 H 2.270 0.02 2 1066 100 100 GLU C C 180.0 0.10 1 1067 100 100 GLU CA C 59.200 0.05 1 1068 100 100 GLU CB C 28.200 0.05 1 1069 100 100 GLU CG C 36.200 0.05 1 1070 100 100 GLU N N 122.500 0.05 1 1071 101 101 GLU H H 7.910 0.02 1 1072 101 101 GLU HA H 4.041 0.02 1 1073 101 101 GLU HB2 H 2.550 0.02 2 1074 101 101 GLU HB3 H 2.440 0.02 2 1075 101 101 GLU HG2 H 2.430 0.02 2 1076 101 101 GLU HG3 H 2.550 0.02 2 1077 101 101 GLU C C 179.600 0.10 1 1078 101 101 GLU CA C 59.300 0.05 1 1079 101 101 GLU CB C 30.100 0.05 1 1080 101 101 GLU CG C 38.800 0.05 1 1081 101 101 GLU N N 121.500 0.05 1 1082 102 102 PHE H H 8.938 0.02 1 1083 102 102 PHE HA H 3.950 0.02 1 1084 102 102 PHE HB2 H 3.035 0.02 2 1085 102 102 PHE HB3 H 3.035 0.02 2 1086 102 102 PHE HD1 H 7.030 0.02 2 1087 102 102 PHE HD2 H 7.030 0.02 2 1088 102 102 PHE HE1 H 7.150 0.02 3 1089 102 102 PHE HE2 H 7.150 0.02 3 1090 102 102 PHE C C 175.900 0.10 1 1091 102 102 PHE CA C 62.000 0.05 1 1092 102 102 PHE CB C 40.260 0.05 1 1093 102 102 PHE N N 122.136 0.05 1 1094 103 103 SER H H 8.216 0.02 1 1095 103 103 SER HA H 3.855 0.02 1 1096 103 103 SER HB2 H 4.780 0.02 2 1097 103 103 SER HB3 H 4.780 0.02 2 1098 103 103 SER C C 176.000 0.10 1 1099 103 103 SER CA C 62.400 0.05 1 1100 103 103 SER N N 114.190 0.05 1 1101 104 104 THR H H 8.181 0.02 1 1102 104 104 THR HA H 3.887 0.02 1 1103 104 104 THR HB H 4.185 0.02 1 1104 104 104 THR HG2 H 1.183 0.02 2 1105 104 104 THR C C 176.500 0.10 1 1106 104 104 THR CA C 66.700 0.05 1 1107 104 104 THR CB C 68.600 0.05 1 1108 104 104 THR CG2 C 21.900 0.05 1 1109 104 104 THR N N 120.300 0.05 1 1110 105 105 LEU H H 7.937 0.02 1 1111 105 105 LEU HA H 4.070 0.02 1 1112 105 105 LEU HB2 H 1.720 0.02 2 1113 105 105 LEU HB3 H 1.720 0.02 2 1114 105 105 LEU HD1 H 0.604 0.02 2 1115 105 105 LEU HD2 H 0.632 0.02 2 1116 105 105 LEU HG H 1.534 0.02 1 1117 105 105 LEU C C 179.400 0.10 1 1118 105 105 LEU CA C 57.500 0.05 1 1119 105 105 LEU CB C 42.500 0.05 1 1120 105 105 LEU CD1 C 24.000 0.05 1 1121 105 105 LEU CD2 C 24.800 0.05 1 1122 105 105 LEU CG C 26.600 0.05 1 1123 105 105 LEU N N 122.600 0.05 1 1124 106 106 VAL H H 7.538 0.02 1 1125 106 106 VAL HA H 3.050 0.02 1 1126 106 106 VAL HB H 1.663 0.02 1 1127 106 106 VAL HG1 H 0.435 0.02 2 1128 106 106 VAL HG2 H -0.350 0.02 2 1129 106 106 VAL C C 177.800 0.10 1 1130 106 106 VAL CA C 66.200 0.05 1 1131 106 106 VAL CB C 31.500 0.05 1 1132 106 106 VAL CG1 C 21.900 0.05 1 1133 106 106 VAL CG2 C 21.900 0.05 1 1134 106 106 VAL N N 117.400 0.05 1 1135 107 107 ALA H H 7.920 0.02 1 1136 107 107 ALA HA H 4.120 0.02 1 1137 107 107 ALA HB H 1.496 0.02 2 1138 107 107 ALA C C 179.600 0.10 1 1139 107 107 ALA CA C 54.600 0.05 1 1140 107 107 ALA CB C 18.700 0.05 1 1141 107 107 ALA N N 121.300 0.05 1 1142 108 108 GLU H H 7.967 0.02 1 1143 108 108 GLU HA H 4.250 0.02 1 1144 108 108 GLU HB2 H 2.167 0.02 2 1145 108 108 GLU HB3 H 2.056 0.02 2 1146 108 108 GLU HG2 H 2.330 0.02 2 1147 108 108 GLU HG3 H 2.540 0.02 2 1148 108 108 GLU C C 176.700 0.10 1 1149 108 108 GLU CA C 56.700 0.05 1 1150 108 108 GLU CB C 29.400 0.05 1 1151 108 108 GLU CG C 36.600 0.05 1 1152 108 108 GLU N N 115.400 0.05 1 1153 109 109 SER H H 7.607 0.02 1 1154 109 109 SER HA H 4.154 0.02 1 1155 109 109 SER HB2 H 4.140 0.02 2 1156 109 109 SER HB3 H 4.220 0.02 2 1157 109 109 SER C C 178.300 0.10 1 1158 109 109 SER CA C 62.300 0.05 1 1159 109 109 SER CB C 64.400 0.05 1 1160 109 109 SER N N 122.700 0.05 1 stop_ save_