data_11043 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of chimeric variant of SH3 domain - SHH ; _BMRB_accession_number 11043 _BMRB_flat_file_name bmr11043.str _Entry_type original _Submission_date 2008-04-10 _Accession_date 2008-04-10 _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 Kutyshenko Victor P. . 2 Prokhorov Dmitry A. . 3 Timchenko Maria A. . 4 Kudrevatykh Yuri A. . 5 Gushchina Lyubov V. . 6 Khristoforov Vladimir S. . 7 Filimonov Vladimir V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 431 "13C chemical shifts" 328 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-21 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 11026 'NMR assignment for the mutant protein on a different condition' stop_ _Original_release_date 2009-05-21 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Different folding transition states may result in the same native structure.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8836105 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Viguera A. R. . 2 Serrano L. . . 3 Wilmanns M. . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_name_full 'Nature structural biology' _Journal_volume 3 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 874 _Page_last 880 _Year 1996 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SHH (single chain polypeptide)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha-spectrin SHH' $entity stop_ _System_molecular_weight 8125 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'alpha-spectrin SHH' _Molecular_mass 8125 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; MDETGKELVLALYDYQEKSP REVTMKKGDILTLLNSTNKD WWKVEVKITVNGKTYERQGF VPAAYVKKLD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 GLU 4 THR 5 GLY 6 LYS 7 GLU 8 LEU 9 VAL 10 LEU 11 ALA 12 LEU 13 TYR 14 ASP 15 TYR 16 GLN 17 GLU 18 LYS 19 SER 20 PRO 21 ARG 22 GLU 23 VAL 24 THR 25 MET 26 LYS 27 LYS 28 GLY 29 ASP 30 ILE 31 LEU 32 THR 33 LEU 34 LEU 35 ASN 36 SER 37 THR 38 ASN 39 LYS 40 ASP 41 TRP 42 TRP 43 LYS 44 VAL 45 GLU 46 VAL 47 LYS 48 ILE 49 THR 50 VAL 51 ASN 52 GLY 53 LYS 54 THR 55 TYR 56 GLU 57 ARG 58 GLN 59 GLY 60 PHE 61 VAL 62 PRO 63 ALA 64 ALA 65 TYR 66 VAL 67 LYS 68 LYS 69 LEU 70 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-01 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 BMRB 11026 "alpha-spectrin SH3-bergerac" 100.00 70 97.14 97.14 1.03e-40 PDB 2OAW 'Structure Of Shh Variant Of "bergerac" Chimera Of Spectrin Sh3' 92.86 65 100.00 100.00 6.75e-38 PDB 2RMO "Solution Structure Of Alpha-Spectrin_sh3-Bergerac From Chicken" 100.00 70 97.14 97.14 1.03e-40 PDB 2ROT "Structure Of Chimeric Variant Of Sh3 Domain- Shh" 100.00 70 100.00 100.00 6.17e-42 REF XP_012717136 "PREDICTED: spectrin alpha chain, non-erythrocytic 1 [Fundulus heteroclitus]" 54.29 2013 100.00 100.00 6.06e-13 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 Chicken 9031 Eukaryota Metazoa Gallus gallus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $entity 'recombinant technology' . Escherichia coli BL21 DE3 plasmid pBAT-4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2.5 mM '[U-98% 13C; U-98% 15N]' 'sodium acetate' 25 mM '[U-99% 2H]' 'sodium azide' 0.03 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' 'L.A.SYSTEMS Inc. Masanobu Otsuka' http://www.las.jp/prod/cyana/eg/ stop_ loop_ _Task 'structure solution' stop_ _Details ; The structure was determined using dihedral angles PHI and PSI predicted by program TALOS. H-bonds were determined on the basis of temperature dependence of NH chemical shifts. ; save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' 'Swiss Federal Institute of Technology ETH' http://www.nmr.ch/ stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' ; Laboratory of Chemical Physics National Institute of Diabetes and Digestive and Kidney Diseases National Institutes of Health Bethesda, Maryland 20892-0520 ; http://spin.niddk.nih.gov/NMRPipe/talos/ stop_ loop_ _Task 'dihedral angles calculation' stop_ _Details . save_ save_TopSpin _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' ; Bruker BioSpin GmbH Service & Support Department Silberstreifen D-76287 Rheinstetten Germany ; ; E-mail:nmr-software-support@bruker.de FTP :ftp.bruker.de / ftp.bruker.com WWW :http://www.bruker-biospin.de / http://www.bruker-biospin.com ; stop_ loop_ _Task processing stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' ; Institute fur Molekularbiologie und Biophysik, ETH Zurich, Spectrospin AG, Faellanden, Switzerland ; 'E-mail: kor@mol.biol.ethz.ch' stop_ loop_ _Task 'Data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details ; AVANCE Bruker spectrometer equipped of triple resonance TXI probehead and pulsed field gradient. ; save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY-ali_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY-ali' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY-aro_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY-aro' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY-ali_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-ali' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY-aro_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-aro' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 3.5 . pH pressure 743 . mmHg temperature 299 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY-ali' '3D HCCH-TOCSY-aro' '3D 1H-15N TOCSY' '3D 1H-13C NOESY-ali' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'alpha-spectrin SHH' _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 MET CA C 61.903 0.400 1 2 1 1 MET HA H 4.155 0.020 1 3 1 1 MET CB C 32.555 0.400 1 4 1 1 MET HB2 H 2.146 0.020 2 5 1 1 MET HB3 H 2.146 0.020 2 6 1 1 MET CG C 30.578 0.400 1 7 1 1 MET HG2 H 2.575 0.020 2 8 1 1 MET HG3 H 2.575 0.020 2 9 1 1 MET C C 171.828 0.400 1 10 2 2 ASP N N 123.392 0.400 1 11 2 2 ASP H H 8.830 0.020 1 12 2 2 ASP CA C 54.029 0.400 1 13 2 2 ASP HA H 4.699 0.020 1 14 2 2 ASP CB C 40.198 0.400 1 15 2 2 ASP HB2 H 2.796 0.020 2 16 2 2 ASP HB3 H 2.682 0.020 2 17 2 2 ASP C C 175.639 0.400 1 18 3 3 GLU N N 121.824 0.400 1 19 3 3 GLU H H 8.663 0.020 1 20 3 3 GLU CA C 56.162 0.400 1 21 3 3 GLU HA H 4.406 0.020 1 22 3 3 GLU CB C 28.702 0.400 1 23 3 3 GLU HB2 H 1.955 0.020 2 24 3 3 GLU HB3 H 2.175 0.020 2 25 3 3 GLU CG C 33.993 0.400 1 26 3 3 GLU HG2 H 2.378 0.020 2 27 3 3 GLU HG3 H 2.378 0.020 2 28 3 3 GLU C C 176.354 0.400 1 29 4 4 THR N N 114.607 0.400 1 30 4 4 THR H H 8.285 0.020 1 31 4 4 THR CA C 62.425 0.400 1 32 4 4 THR HA H 4.267 0.020 1 33 4 4 THR CB C 69.672 0.400 1 34 4 4 THR HB H 4.215 0.020 1 35 4 4 THR HG2 H 1.203 0.020 1 36 4 4 THR CG2 C 21.284 0.400 1 37 4 4 THR C C 175.271 0.400 1 38 5 5 GLY N N 111.345 0.400 1 39 5 5 GLY H H 8.436 0.020 1 40 5 5 GLY CA C 45.297 0.400 1 41 5 5 GLY HA2 H 3.942 0.020 2 42 5 5 GLY HA3 H 3.942 0.020 2 43 5 5 GLY C C 173.668 0.400 1 44 6 6 LYS N N 119.783 0.400 1 45 6 6 LYS H H 8.017 0.020 1 46 6 6 LYS CA C 55.538 0.400 1 47 6 6 LYS HA H 4.387 0.020 1 48 6 6 LYS CB C 33.257 0.400 1 49 6 6 LYS HB2 H 1.796 0.020 2 50 6 6 LYS HB3 H 1.796 0.020 2 51 6 6 LYS CG C 24.283 0.400 1 52 6 6 LYS HG2 H 1.312 0.020 2 53 6 6 LYS HG3 H 1.312 0.020 2 54 6 6 LYS CD C 28.762 0.400 1 55 6 6 LYS HD2 H 1.650 0.020 2 56 6 6 LYS HD3 H 1.650 0.020 2 57 6 6 LYS CE C 43.006 0.400 1 58 6 6 LYS HE2 H 2.961 0.020 2 59 6 6 LYS HE3 H 2.961 0.020 2 60 6 6 LYS C C 176.029 0.400 1 61 7 7 GLU N N 122.414 0.400 1 62 7 7 GLU H H 8.584 0.020 1 63 7 7 GLU CA C 55.404 0.400 1 64 7 7 GLU HA H 4.495 0.020 1 65 7 7 GLU CB C 30.382 0.400 1 66 7 7 GLU HB2 H 1.995 0.020 2 67 7 7 GLU HB3 H 1.995 0.020 2 68 7 7 GLU CG C 34.221 0.400 1 69 7 7 GLU HG2 H 2.343 0.020 2 70 7 7 GLU HG3 H 2.343 0.020 2 71 7 7 GLU C C 174.014 0.400 1 72 8 8 LEU N N 122.989 0.400 1 73 8 8 LEU H H 8.414 0.020 1 74 8 8 LEU CA C 53.188 0.400 1 75 8 8 LEU HA H 5.381 0.020 1 76 8 8 LEU CB C 45.173 0.400 1 77 8 8 LEU HB2 H 1.693 0.020 2 78 8 8 LEU HB3 H 1.350 0.020 2 79 8 8 LEU CG C 26.575 0.400 1 80 8 8 LEU HD1 H 0.835 0.020 2 81 8 8 LEU HD2 H 0.774 0.020 2 82 8 8 LEU CD1 C 25.093 0.400 1 83 8 8 LEU CD2 C 22.836 0.400 1 84 8 8 LEU C C 177.329 0.400 1 85 9 9 VAL N N 111.709 0.400 1 86 9 9 VAL H H 9.125 0.020 1 87 9 9 VAL CA C 57.854 0.400 1 88 9 9 VAL HA H 5.232 0.020 1 89 9 9 VAL CB C 35.864 0.400 1 90 9 9 VAL HB H 1.995 0.020 1 91 9 9 VAL HG1 H 1.040 0.020 2 92 9 9 VAL HG2 H 0.811 0.020 2 93 9 9 VAL CG1 C 23.331 0.400 1 94 9 9 VAL CG2 C 20.257 0.400 1 95 9 9 VAL C C 172.368 0.400 1 96 10 10 LEU N N 123.520 0.400 1 97 10 10 LEU H H 8.989 0.020 1 98 10 10 LEU CA C 52.445 0.400 1 99 10 10 LEU HA H 5.113 0.020 1 100 10 10 LEU CB C 46.776 0.400 1 101 10 10 LEU HB2 H 1.708 0.020 2 102 10 10 LEU HB3 H 1.379 0.020 2 103 10 10 LEU CG C 26.819 0.400 1 104 10 10 LEU HG H 1.261 0.020 1 105 10 10 LEU HD1 H 0.856 0.020 2 106 10 10 LEU HD2 H 0.811 0.020 2 107 10 10 LEU CD1 C 26.040 0.400 1 108 10 10 LEU CD2 C 23.620 0.400 1 109 10 10 LEU C C 176.549 0.400 1 110 11 11 ALA N N 127.272 0.400 1 111 11 11 ALA H H 9.163 0.020 1 112 11 11 ALA CA C 52.416 0.400 1 113 11 11 ALA HA H 4.602 0.020 1 114 11 11 ALA HB H 1.662 0.020 1 115 11 11 ALA CB C 19.274 0.400 1 116 11 11 ALA C C 178.282 0.400 1 117 12 12 LEU N N 127.769 0.400 1 118 12 12 LEU H H 9.257 0.020 1 119 12 12 LEU CA C 55.442 0.400 1 120 12 12 LEU HA H 3.898 0.020 1 121 12 12 LEU CB C 43.110 0.400 1 122 12 12 LEU HB2 H 0.700 0.020 2 123 12 12 LEU HB3 H 1.152 0.020 2 124 12 12 LEU CG C 26.222 0.400 1 125 12 12 LEU HG H 1.381 0.020 1 126 12 12 LEU HD1 H 0.655 0.020 2 127 12 12 LEU HD2 H 0.655 0.020 2 128 12 12 LEU CD1 C 24.954 0.400 1 129 12 12 LEU CD2 C 21.333 0.400 1 130 12 12 LEU C C 174.946 0.400 1 131 13 13 TYR N N 111.673 0.400 1 132 13 13 TYR H H 7.129 0.020 1 133 13 13 TYR CA C 54.720 0.400 1 134 13 13 TYR HA H 4.633 0.020 1 135 13 13 TYR CB C 43.043 0.400 1 136 13 13 TYR HB2 H 3.065 0.020 2 137 13 13 TYR HB3 H 2.102 0.020 2 138 13 13 TYR CD1 C 133.721 0.400 1 139 13 13 TYR HD1 H 6.672 0.020 1 140 13 13 TYR CE1 C 117.223 0.400 1 141 13 13 TYR HE1 H 6.615 0.020 1 142 13 13 TYR CE2 C 117.223 0.400 1 143 13 13 TYR HE2 H 6.615 0.020 1 144 13 13 TYR CD2 C 133.691 0.400 1 145 13 13 TYR HD2 H 6.672 0.020 1 146 13 13 TYR C C 173.668 0.400 1 147 14 14 ASP N N 117.814 0.400 1 148 14 14 ASP H H 8.347 0.020 1 149 14 14 ASP CA C 54.571 0.400 1 150 14 14 ASP HA H 4.633 0.020 1 151 14 14 ASP CB C 41.136 0.400 1 152 14 14 ASP HB2 H 2.852 0.020 2 153 14 14 ASP HB3 H 2.616 0.020 2 154 14 14 ASP C C 176.051 0.400 1 155 15 15 TYR N N 120.213 0.400 1 156 15 15 TYR H H 8.748 0.020 1 157 15 15 TYR CA C 59.454 0.400 1 158 15 15 TYR HA H 4.654 0.020 1 159 15 15 TYR CB C 43.400 0.400 1 160 15 15 TYR HB2 H 3.018 0.020 2 161 15 15 TYR HB3 H 2.847 0.020 2 162 15 15 TYR CD1 C 133.229 0.400 1 163 15 15 TYR HD1 H 7.312 0.020 1 164 15 15 TYR CE1 C 118.046 0.400 1 165 15 15 TYR HE1 H 6.999 0.020 1 166 15 15 TYR CE2 C 118.046 0.400 1 167 15 15 TYR HE2 H 6.999 0.020 1 168 15 15 TYR CD2 C 133.229 0.400 1 169 15 15 TYR HD2 H 7.312 0.020 1 170 15 15 TYR C C 172.758 0.400 1 171 16 16 GLN N N 126.986 0.400 1 172 16 16 GLN H H 7.558 0.020 1 173 16 16 GLN CA C 53.534 0.400 1 174 16 16 GLN HA H 4.500 0.020 1 175 16 16 GLN CB C 29.071 0.400 1 176 16 16 GLN HB2 H 1.751 0.020 2 177 16 16 GLN HB3 H 1.751 0.020 2 178 16 16 GLN CG C 33.489 0.400 1 179 16 16 GLN HG2 H 2.257 0.020 2 180 16 16 GLN HG3 H 2.257 0.020 2 181 16 16 GLN NE2 N 112.012 0.400 1 182 16 16 GLN HE21 H 7.501 0.020 2 183 16 16 GLN HE22 H 6.822 0.020 2 184 16 16 GLN C C 173.863 0.400 1 185 17 17 GLU N N 123.063 0.400 1 186 17 17 GLU H H 7.979 0.020 1 187 17 17 GLU CA C 55.935 0.400 1 188 17 17 GLU HA H 4.182 0.020 1 189 17 17 GLU CB C 28.948 0.400 1 190 17 17 GLU HB2 H 1.779 0.020 2 191 17 17 GLU HB3 H 1.779 0.020 2 192 17 17 GLU CG C 33.172 0.400 1 193 17 17 GLU HG2 H 2.228 0.020 2 194 17 17 GLU HG3 H 2.228 0.020 2 195 17 17 GLU C C 175.899 0.400 1 196 18 18 LYS N N 120.853 0.400 1 197 18 18 LYS H H 8.771 0.020 1 198 18 18 LYS CA C 55.393 0.400 1 199 18 18 LYS HA H 4.390 0.020 1 200 18 18 LYS CB C 33.393 0.400 1 201 18 18 LYS HB2 H 1.998 0.020 2 202 18 18 LYS HB3 H 1.998 0.020 2 203 18 18 LYS CG C 24.007 0.400 1 204 18 18 LYS HG2 H 1.489 0.020 2 205 18 18 LYS HG3 H 1.489 0.020 2 206 18 18 LYS CD C 28.165 0.400 1 207 18 18 LYS HD2 H 1.658 0.020 2 208 18 18 LYS HD3 H 1.658 0.020 2 209 18 18 LYS CE C 42.125 0.400 1 210 18 18 LYS HE2 H 2.976 0.020 2 211 18 18 LYS HE3 H 2.976 0.020 2 212 18 18 LYS C C 176.138 0.400 1 213 19 19 SER N N 115.089 0.400 1 214 19 19 SER H H 7.658 0.020 1 215 19 19 SER CA C 56.821 0.400 1 216 19 19 SER HA H 4.863 0.020 1 217 19 19 SER CB C 64.208 0.400 1 218 19 19 SER HB2 H 4.079 0.020 2 219 19 19 SER HB3 H 3.714 0.020 2 220 20 20 PRO CD C 51.147 0.400 1 221 20 20 PRO CA C 64.803 0.400 1 222 20 20 PRO HA H 4.521 0.020 1 223 20 20 PRO CB C 31.657 0.400 1 224 20 20 PRO HB2 H 2.462 0.020 2 225 20 20 PRO HB3 H 2.462 0.020 2 226 20 20 PRO CG C 27.351 0.400 1 227 20 20 PRO HG2 H 2.062 0.020 2 228 20 20 PRO HG3 H 1.967 0.020 2 229 20 20 PRO HD2 H 3.873 0.020 2 230 20 20 PRO HD3 H 3.763 0.020 2 231 20 20 PRO C C 176.657 0.400 1 232 21 21 ARG N N 113.827 0.400 1 233 21 21 ARG H H 7.694 0.020 1 234 21 21 ARG CA C 56.119 0.400 1 235 21 21 ARG HA H 4.593 0.020 1 236 21 21 ARG CB C 30.299 0.400 1 237 21 21 ARG HB2 H 1.939 0.020 2 238 21 21 ARG HB3 H 1.860 0.020 2 239 21 21 ARG CG C 26.998 0.400 1 240 21 21 ARG HG2 H 1.356 0.020 2 241 21 21 ARG HG3 H 1.356 0.020 2 242 21 21 ARG CD C 43.130 0.400 1 243 21 21 ARG HD2 H 2.977 0.020 2 244 21 21 ARG HD3 H 2.854 0.020 2 245 21 21 ARG C C 173.386 0.400 1 246 22 22 GLU N N 121.389 0.400 1 247 22 22 GLU H H 7.850 0.020 1 248 22 22 GLU CA C 54.951 0.400 1 249 22 22 GLU HA H 5.487 0.020 1 250 22 22 GLU CB C 33.588 0.400 1 251 22 22 GLU HB2 H 2.220 0.020 2 252 22 22 GLU HB3 H 2.220 0.020 2 253 22 22 GLU CG C 36.260 0.400 1 254 22 22 GLU HG2 H 2.398 0.020 2 255 22 22 GLU HG3 H 2.398 0.020 2 256 22 22 GLU C C 174.491 0.400 1 257 23 23 VAL N N 113.069 0.400 1 258 23 23 VAL H H 7.410 0.020 1 259 23 23 VAL CA C 59.793 0.400 1 260 23 23 VAL HA H 4.531 0.020 1 261 23 23 VAL CB C 34.667 0.400 1 262 23 23 VAL HB H 1.845 0.020 1 263 23 23 VAL HG1 H 0.575 0.020 2 264 23 23 VAL HG2 H 0.616 0.020 2 265 23 23 VAL CG1 C 20.450 0.400 1 266 23 23 VAL CG2 C 20.227 0.400 1 267 23 23 VAL C C 172.541 0.400 1 268 24 24 THR N N 118.283 0.400 1 269 24 24 THR H H 7.362 0.020 1 270 24 24 THR CA C 61.708 0.400 1 271 24 24 THR HA H 5.085 0.020 1 272 24 24 THR CB C 70.934 0.400 1 273 24 24 THR HB H 3.975 0.020 1 274 24 24 THR HG2 H 1.347 0.020 1 275 24 24 THR CG2 C 21.443 0.400 1 276 24 24 THR C C 174.274 0.400 1 277 25 25 MET N N 121.971 0.400 1 278 25 25 MET H H 9.523 0.020 1 279 25 25 MET CA C 54.328 0.400 1 280 25 25 MET HA H 4.929 0.020 1 281 25 25 MET CB C 36.287 0.400 1 282 25 25 MET HB2 H 2.181 0.020 2 283 25 25 MET HB3 H 1.876 0.020 2 284 25 25 MET CG C 30.997 0.400 1 285 25 25 MET HG2 H 2.704 0.020 2 286 25 25 MET HG3 H 2.570 0.020 2 287 25 25 MET HE H 0.891 0.020 1 288 25 25 MET CE C 18.800 0.400 1 289 25 25 MET C C 173.841 0.400 1 290 26 26 LYS N N 124.399 0.400 1 291 26 26 LYS H H 8.820 0.020 1 292 26 26 LYS CA C 53.699 0.400 1 293 26 26 LYS HA H 4.879 0.020 1 294 26 26 LYS CB C 34.097 0.400 1 295 26 26 LYS HB2 H 1.710 0.020 2 296 26 26 LYS HB3 H 1.710 0.020 2 297 26 26 LYS CG C 24.035 0.400 1 298 26 26 LYS HG2 H 1.428 0.020 2 299 26 26 LYS HG3 H 1.428 0.020 2 300 26 26 LYS CD C 28.480 0.400 1 301 26 26 LYS CE C 41.885 0.400 1 302 26 26 LYS HE2 H 2.983 0.020 2 303 26 26 LYS HE3 H 2.983 0.020 2 304 26 26 LYS C C 174.968 0.400 1 305 27 27 LYS N N 122.619 0.400 1 306 27 27 LYS H H 9.013 0.020 1 307 27 27 LYS CA C 58.078 0.400 1 308 27 27 LYS HA H 4.837 0.020 1 309 27 27 LYS CB C 32.269 0.400 1 310 27 27 LYS HB2 H 1.794 0.020 2 311 27 27 LYS HB3 H 1.794 0.020 2 312 27 27 LYS CG C 23.790 0.400 1 313 27 27 LYS HG2 H 1.453 0.020 2 314 27 27 LYS HG3 H 1.453 0.020 2 315 27 27 LYS CD C 29.383 0.400 1 316 27 27 LYS HD2 H 1.614 0.020 2 317 27 27 LYS HD3 H 1.614 0.020 2 318 27 27 LYS CE C 43.312 0.400 1 319 27 27 LYS HE2 H 3.285 0.020 2 320 27 27 LYS HE3 H 3.285 0.020 2 321 27 27 LYS C C 177.307 0.400 1 322 28 28 GLY N N 115.785 0.400 1 323 28 28 GLY H H 8.902 0.020 1 324 28 28 GLY CA C 44.564 0.400 1 325 28 28 GLY HA2 H 3.538 0.020 2 326 28 28 GLY HA3 H 4.481 0.020 2 327 28 28 GLY C C 174.014 0.400 1 328 29 29 ASP N N 122.243 0.400 1 329 29 29 ASP H H 8.511 0.020 1 330 29 29 ASP CA C 55.353 0.400 1 331 29 29 ASP HA H 4.523 0.020 1 332 29 29 ASP CB C 41.146 0.400 1 333 29 29 ASP HB2 H 2.836 0.020 2 334 29 29 ASP HB3 H 2.599 0.020 2 335 29 29 ASP C C 174.274 0.400 1 336 30 30 ILE N N 120.587 0.400 1 337 30 30 ILE H H 8.227 0.020 1 338 30 30 ILE CA C 60.366 0.400 1 339 30 30 ILE HA H 5.036 0.020 1 340 30 30 ILE CB C 38.210 0.400 1 341 30 30 ILE HB H 1.747 0.020 1 342 30 30 ILE HG2 H 0.883 0.020 1 343 30 30 ILE CG2 C 18.235 0.400 1 344 30 30 ILE CG1 C 27.265 0.400 1 345 30 30 ILE HG12 H 1.102 0.020 2 346 30 30 ILE HG13 H 1.689 0.020 2 347 30 30 ILE HD1 H 0.652 0.020 1 348 30 30 ILE CD1 C 13.400 0.400 1 349 30 30 ILE C C 176.246 0.400 1 350 31 31 LEU N N 128.265 0.400 1 351 31 31 LEU H H 9.353 0.020 1 352 31 31 LEU CA C 53.414 0.400 1 353 31 31 LEU HA H 5.010 0.020 1 354 31 31 LEU CB C 43.893 0.400 1 355 31 31 LEU HB2 H 1.658 0.020 2 356 31 31 LEU HB3 H 1.459 0.020 2 357 31 31 LEU CG C 27.845 0.400 1 358 31 31 LEU HD1 H 0.917 0.020 2 359 31 31 LEU HD2 H 0.917 0.020 2 360 31 31 LEU CD1 C 26.575 0.400 1 361 31 31 LEU C C 175.596 0.400 1 362 32 32 THR N N 117.027 0.400 1 363 32 32 THR H H 8.146 0.020 1 364 32 32 THR CA C 63.046 0.400 1 365 32 32 THR HA H 4.629 0.020 1 366 32 32 THR CB C 69.576 0.400 1 367 32 32 THR HB H 4.045 0.020 1 368 32 32 THR HG2 H 1.104 0.020 1 369 32 32 THR CG2 C 21.919 0.400 1 370 32 32 THR C C 173.559 0.400 1 371 33 33 LEU N N 129.212 0.400 1 372 33 33 LEU H H 9.070 0.020 1 373 33 33 LEU CA C 54.894 0.400 1 374 33 33 LEU HA H 4.351 0.020 1 375 33 33 LEU CB C 43.191 0.400 1 376 33 33 LEU HB2 H 1.808 0.020 2 377 33 33 LEU HB3 H 1.808 0.020 2 378 33 33 LEU CG C 25.720 0.400 1 379 33 33 LEU HG H 1.156 0.020 1 380 33 33 LEU HD1 H 0.704 0.020 2 381 33 33 LEU HD2 H 0.387 0.020 2 382 33 33 LEU CD1 C 23.196 0.400 1 383 33 33 LEU CD2 C 25.052 0.400 1 384 33 33 LEU C C 174.513 0.400 1 385 34 34 LEU N N 125.818 0.400 1 386 34 34 LEU H H 9.060 0.020 1 387 34 34 LEU CA C 54.885 0.400 1 388 34 34 LEU HA H 4.523 0.020 1 389 34 34 LEU CB C 42.990 0.400 1 390 34 34 LEU HB2 H 1.412 0.020 2 391 34 34 LEU HB3 H 1.146 0.020 2 392 34 34 LEU CG C 26.091 0.400 1 393 34 34 LEU HD1 H 0.689 0.020 2 394 34 34 LEU HD2 H 0.689 0.020 2 395 34 34 LEU CD1 C 25.646 0.400 1 396 34 34 LEU CD2 C 21.415 0.400 1 397 34 34 LEU C C 177.502 0.400 1 398 35 35 ASN N N 114.008 0.400 1 399 35 35 ASN H H 7.617 0.020 1 400 35 35 ASN CA C 54.502 0.400 1 401 35 35 ASN HA H 4.736 0.020 1 402 35 35 ASN CB C 40.933 0.400 1 403 35 35 ASN HB2 H 2.794 0.020 2 404 35 35 ASN HB3 H 2.644 0.020 2 405 35 35 ASN ND2 N 114.860 0.400 1 406 35 35 ASN HD21 H 7.971 0.020 2 407 35 35 ASN HD22 H 7.212 0.020 2 408 35 35 ASN C C 174.318 0.400 1 409 36 36 SER N N 123.608 0.400 1 410 36 36 SER H H 9.172 0.020 1 411 36 36 SER CA C 56.915 0.400 1 412 36 36 SER HA H 3.940 0.020 1 413 36 36 SER CB C 62.042 0.400 1 414 36 36 SER HB2 H 2.857 0.020 2 415 36 36 SER HB3 H 2.045 0.020 2 416 36 36 SER C C 173.364 0.400 1 417 37 37 THR N N 115.130 0.400 1 418 37 37 THR H H 8.184 0.020 1 419 37 37 THR CA C 65.381 0.400 1 420 37 37 THR HA H 3.980 0.020 1 421 37 37 THR CB C 69.489 0.400 1 422 37 37 THR HB H 4.257 0.020 1 423 37 37 THR HG2 H 1.306 0.020 1 424 37 37 THR CG2 C 21.651 0.400 1 425 37 37 THR C C 175.249 0.400 1 426 38 38 ASN N N 122.469 0.400 1 427 38 38 ASN H H 8.681 0.020 1 428 38 38 ASN CA C 53.337 0.400 1 429 38 38 ASN HA H 4.867 0.020 1 430 38 38 ASN CB C 40.376 0.400 1 431 38 38 ASN HB2 H 3.694 0.020 2 432 38 38 ASN HB3 H 2.905 0.020 2 433 38 38 ASN ND2 N 114.092 0.400 1 434 38 38 ASN HD21 H 7.942 0.020 2 435 38 38 ASN HD22 H 7.325 0.020 2 436 38 38 ASN C C 174.599 0.400 1 437 39 39 LYS N N 120.915 0.400 1 438 39 39 LYS H H 8.516 0.020 1 439 39 39 LYS CA C 58.333 0.400 1 440 39 39 LYS HA H 4.247 0.020 1 441 39 39 LYS CB C 32.371 0.400 1 442 39 39 LYS HB2 H 1.834 0.020 2 443 39 39 LYS HB3 H 1.834 0.020 2 444 39 39 LYS CG C 23.965 0.400 1 445 39 39 LYS HG2 H 1.438 0.020 2 446 39 39 LYS HG3 H 1.438 0.020 2 447 39 39 LYS CD C 29.044 0.400 1 448 39 39 LYS CE C 41.913 0.400 1 449 39 39 LYS HE2 H 3.072 0.020 2 450 39 39 LYS HE3 H 3.072 0.020 2 451 39 39 LYS C C 176.268 0.400 1 452 40 40 ASP N N 114.512 0.400 1 453 40 40 ASP H H 8.210 0.020 1 454 40 40 ASP CA C 55.083 0.400 1 455 40 40 ASP HA H 4.544 0.020 1 456 40 40 ASP CB C 43.014 0.400 1 457 40 40 ASP HB2 H 2.649 0.020 2 458 40 40 ASP HB3 H 2.286 0.020 2 459 40 40 ASP C C 176.852 0.400 1 460 41 41 TRP N N 122.703 0.400 1 461 41 41 TRP H H 8.212 0.020 1 462 41 41 TRP CA C 56.005 0.400 1 463 41 41 TRP HA H 5.078 0.020 1 464 41 41 TRP CB C 32.019 0.400 1 465 41 41 TRP HB2 H 2.803 0.020 2 466 41 41 TRP HB3 H 2.949 0.020 2 467 41 41 TRP CD1 C 127.653 0.400 1 468 41 41 TRP CE3 C 120.069 0.400 1 469 41 41 TRP NE1 N 128.939 0.400 1 470 41 41 TRP HD1 H 7.086 0.020 1 471 41 41 TRP HE3 H 7.084 0.020 1 472 41 41 TRP CZ3 C 120.358 0.400 1 473 41 41 TRP CZ2 C 114.332 0.400 1 474 41 41 TRP HE1 H 10.092 0.020 1 475 41 41 TRP HZ3 H 6.607 0.020 1 476 41 41 TRP CH2 C 125.426 0.400 1 477 41 41 TRP HZ2 H 7.387 0.020 1 478 41 41 TRP HH2 H 7.224 0.020 1 479 41 41 TRP C C 174.166 0.400 1 480 42 42 TRP N N 124.905 0.400 1 481 42 42 TRP H H 9.380 0.020 1 482 42 42 TRP CA C 53.861 0.400 1 483 42 42 TRP HA H 5.523 0.020 1 484 42 42 TRP CB C 31.543 0.400 1 485 42 42 TRP HB2 H 2.983 0.020 2 486 42 42 TRP HB3 H 2.801 0.020 2 487 42 42 TRP CD1 C 125.153 0.400 1 488 42 42 TRP CE3 C 119.158 0.400 1 489 42 42 TRP NE1 N 129.347 0.400 1 490 42 42 TRP HD1 H 7.539 0.020 1 491 42 42 TRP HE3 H 7.084 0.020 1 492 42 42 TRP CZ3 C 120.201 0.400 1 493 42 42 TRP CZ2 C 114.345 0.400 1 494 42 42 TRP HE1 H 9.309 0.020 1 495 42 42 TRP HZ3 H 6.706 0.020 1 496 42 42 TRP CH2 C 124.214 0.400 1 497 42 42 TRP HZ2 H 7.543 0.020 1 498 42 42 TRP HH2 H 7.217 0.020 1 499 42 42 TRP C C 174.144 0.400 1 500 43 43 LYS N N 124.120 0.400 1 501 43 43 LYS H H 8.896 0.020 1 502 43 43 LYS CA C 55.231 0.400 1 503 43 43 LYS HA H 4.396 0.020 1 504 43 43 LYS CB C 34.366 0.400 1 505 43 43 LYS HB2 H 1.744 0.020 2 506 43 43 LYS HB3 H 1.744 0.020 2 507 43 43 LYS CG C 24.187 0.400 1 508 43 43 LYS HG2 H 1.540 0.020 2 509 43 43 LYS HG3 H 1.540 0.020 2 510 43 43 LYS CD C 28.764 0.400 1 511 43 43 LYS HD2 H 1.654 0.020 2 512 43 43 LYS HD3 H 1.654 0.020 2 513 43 43 LYS CE C 41.885 0.400 1 514 43 43 LYS HE2 H 2.980 0.020 2 515 43 43 LYS HE3 H 2.980 0.020 2 516 43 43 LYS C C 175.423 0.400 1 517 44 44 VAL N N 121.984 0.400 1 518 44 44 VAL H H 9.430 0.020 1 519 44 44 VAL CA C 58.751 0.400 1 520 44 44 VAL HA H 5.375 0.020 1 521 44 44 VAL CB C 36.378 0.400 1 522 44 44 VAL HB H 2.113 0.020 1 523 44 44 VAL HG1 H 0.832 0.020 2 524 44 44 VAL HG2 H 0.764 0.020 2 525 44 44 VAL CG1 C 21.001 0.400 1 526 44 44 VAL CG2 C 18.391 0.400 1 527 44 44 VAL C C 173.234 0.400 1 528 45 45 GLU N N 118.425 0.400 1 529 45 45 GLU H H 8.757 0.020 1 530 45 45 GLU CA C 54.139 0.400 1 531 45 45 GLU HA H 5.423 0.020 1 532 45 45 GLU CB C 32.891 0.400 1 533 45 45 GLU HB2 H 1.985 0.020 2 534 45 45 GLU HB3 H 1.871 0.020 2 535 45 45 GLU CG C 34.923 0.400 1 536 45 45 GLU HG2 H 2.197 0.020 2 537 45 45 GLU HG3 H 2.197 0.020 2 538 45 45 GLU C C 174.621 0.400 1 539 46 46 VAL N N 123.694 0.400 1 540 46 46 VAL H H 9.089 0.020 1 541 46 46 VAL CA C 59.627 0.400 1 542 46 46 VAL HA H 4.669 0.020 1 543 46 46 VAL CB C 35.290 0.400 1 544 46 46 VAL HB H 2.059 0.020 1 545 46 46 VAL HG1 H 0.985 0.020 2 546 46 46 VAL HG2 H 0.985 0.020 2 547 46 46 VAL CG1 C 20.297 0.400 1 548 46 46 VAL C C 173.234 0.400 1 549 47 47 LYS N N 124.893 0.400 1 550 47 47 LYS H H 8.455 0.020 1 551 47 47 LYS CA C 55.404 0.400 1 552 47 47 LYS HA H 5.022 0.020 1 553 47 47 LYS CB C 33.959 0.400 1 554 47 47 LYS HB2 H 1.696 0.020 2 555 47 47 LYS HB3 H 1.696 0.020 2 556 47 47 LYS CG C 24.882 0.400 1 557 47 47 LYS HG2 H 1.391 0.020 2 558 47 47 LYS HG3 H 1.233 0.020 2 559 47 47 LYS CD C 29.115 0.400 1 560 47 47 LYS CE C 41.746 0.400 1 561 47 47 LYS HE2 H 2.960 0.020 2 562 47 47 LYS HE3 H 2.960 0.020 2 563 47 47 LYS C C 175.899 0.400 1 564 48 48 ILE N N 124.447 0.400 1 565 48 48 ILE H H 8.989 0.020 1 566 48 48 ILE CA C 59.646 0.400 1 567 48 48 ILE HA H 4.529 0.020 1 568 48 48 ILE CB C 41.170 0.400 1 569 48 48 ILE HB H 1.606 0.020 1 570 48 48 ILE HG2 H 0.830 0.020 1 571 48 48 ILE CG2 C 17.185 0.400 1 572 48 48 ILE CG1 C 25.291 0.400 1 573 48 48 ILE HG12 H 1.539 0.020 2 574 48 48 ILE HG13 H 1.539 0.020 2 575 48 48 ILE HD1 H 0.830 0.020 1 576 48 48 ILE CD1 C 12.746 0.400 1 577 48 48 ILE C C 174.144 0.400 1 578 49 49 THR N N 121.012 0.400 1 579 49 49 THR H H 8.570 0.020 1 580 49 49 THR CA C 61.301 0.400 1 581 49 49 THR HA H 5.272 0.020 1 582 49 49 THR CB C 69.853 0.400 1 583 49 49 THR HB H 3.850 0.020 1 584 49 49 THR HG2 H 0.999 0.020 1 585 49 49 THR CG2 C 21.260 0.400 1 586 49 49 THR C C 174.318 0.400 1 587 50 50 VAL N N 126.754 0.400 1 588 50 50 VAL H H 9.104 0.020 1 589 50 50 VAL CA C 61.070 0.400 1 590 50 50 VAL HA H 4.292 0.020 1 591 50 50 VAL CB C 34.452 0.400 1 592 50 50 VAL HB H 2.042 0.020 1 593 50 50 VAL HG1 H 0.929 0.020 2 594 50 50 VAL HG2 H 0.929 0.020 2 595 50 50 VAL CG1 C 20.331 0.400 1 596 50 50 VAL CG2 C 20.330 0.400 1 597 50 50 VAL C C 175.899 0.400 1 598 51 51 ASN N N 127.590 0.400 1 599 51 51 ASN H H 9.619 0.020 1 600 51 51 ASN CA C 54.177 0.400 1 601 51 51 ASN HA H 4.390 0.020 1 602 51 51 ASN CB C 37.413 0.400 1 603 51 51 ASN HB2 H 3.112 0.020 2 604 51 51 ASN HB3 H 2.768 0.020 2 605 51 51 ASN C C 175.249 0.400 1 606 52 52 GLY N N 102.845 0.400 1 607 52 52 GLY H H 8.535 0.020 1 608 52 52 GLY CA C 45.443 0.400 1 609 52 52 GLY HA2 H 3.555 0.020 2 610 52 52 GLY HA3 H 4.120 0.020 2 611 52 52 GLY C C 176.398 0.400 1 612 53 53 LYS N N 121.989 0.400 1 613 53 53 LYS H H 7.849 0.020 1 614 53 53 LYS CA C 54.807 0.400 1 615 53 53 LYS HA H 4.641 0.020 1 616 53 53 LYS CB C 34.440 0.400 1 617 53 53 LYS HB2 H 1.789 0.020 2 618 53 53 LYS HB3 H 1.789 0.020 2 619 53 53 LYS CG C 23.851 0.400 1 620 53 53 LYS HG2 H 1.430 0.020 2 621 53 53 LYS HG3 H 1.296 0.020 2 622 53 53 LYS CD C 28.692 0.400 1 623 53 53 LYS HD2 H 1.693 0.020 2 624 53 53 LYS HD3 H 1.693 0.020 2 625 53 53 LYS CE C 41.680 0.400 1 626 53 53 LYS HE2 H 2.992 0.020 2 627 53 53 LYS HE3 H 2.992 0.020 2 628 53 53 LYS C C 174.513 0.400 1 629 54 54 THR N N 118.860 0.400 1 630 54 54 THR H H 8.445 0.020 1 631 54 54 THR CA C 62.074 0.400 1 632 54 54 THR HA H 5.167 0.020 1 633 54 54 THR CB C 70.071 0.400 1 634 54 54 THR HB H 3.827 0.020 1 635 54 54 THR HG2 H 1.078 0.020 1 636 54 54 THR CG2 C 21.566 0.400 1 637 54 54 THR C C 173.689 0.400 1 638 55 55 TYR N N 125.966 0.400 1 639 55 55 TYR H H 9.319 0.020 1 640 55 55 TYR CA C 56.507 0.400 1 641 55 55 TYR HA H 4.767 0.020 1 642 55 55 TYR CB C 40.591 0.400 1 643 55 55 TYR HB2 H 3.033 0.020 2 644 55 55 TYR HB3 H 2.796 0.020 2 645 55 55 TYR CD1 C 133.609 0.400 1 646 55 55 TYR HD1 H 7.049 0.020 1 647 55 55 TYR CE1 C 117.710 0.400 1 648 55 55 TYR HE1 H 6.759 0.020 1 649 55 55 TYR CE2 C 117.732 0.400 1 650 55 55 TYR HE2 H 6.759 0.020 1 651 55 55 TYR CD2 C 133.659 0.400 1 652 55 55 TYR HD2 H 7.049 0.020 1 653 55 55 TYR C C 173.538 0.400 1 654 56 56 GLU N N 119.827 0.400 1 655 56 56 GLU H H 8.568 0.020 1 656 56 56 GLU CA C 54.503 0.400 1 657 56 56 GLU HA H 5.247 0.020 1 658 56 56 GLU CB C 30.297 0.400 1 659 56 56 GLU HB2 H 1.927 0.020 2 660 56 56 GLU HB3 H 1.927 0.020 2 661 56 56 GLU CG C 33.255 0.400 1 662 56 56 GLU HG2 H 2.318 0.020 2 663 56 56 GLU HG3 H 2.318 0.020 2 664 56 56 GLU C C 175.726 0.400 1 665 57 57 ARG N N 123.399 0.400 1 666 57 57 ARG H H 8.971 0.020 1 667 57 57 ARG CA C 54.944 0.400 1 668 57 57 ARG HA H 4.710 0.020 1 669 57 57 ARG CB C 33.362 0.400 1 670 57 57 ARG HB2 H 1.816 0.020 2 671 57 57 ARG HB3 H 1.816 0.020 2 672 57 57 ARG CG C 26.622 0.400 1 673 57 57 ARG HG2 H 1.643 0.020 2 674 57 57 ARG HG3 H 1.643 0.020 2 675 57 57 ARG CD C 43.066 0.400 1 676 57 57 ARG HD2 H 3.295 0.020 2 677 57 57 ARG HD3 H 3.211 0.020 2 678 57 57 ARG C C 174.166 0.400 1 679 58 58 GLN N N 120.188 0.400 1 680 58 58 GLN H H 8.634 0.020 1 681 58 58 GLN CA C 53.251 0.400 1 682 58 58 GLN HA H 5.602 0.020 1 683 58 58 GLN CB C 31.229 0.400 1 684 58 58 GLN HB2 H 1.930 0.020 2 685 58 58 GLN HB3 H 1.696 0.020 2 686 58 58 GLN CG C 33.234 0.400 1 687 58 58 GLN HG2 H 2.361 0.020 2 688 58 58 GLN HG3 H 2.218 0.020 2 689 58 58 GLN NE2 N 110.504 0.400 1 690 58 58 GLN HE21 H 7.487 0.020 2 691 58 58 GLN HE22 H 6.750 0.020 2 692 58 58 GLN C C 175.726 0.400 1 693 59 59 GLY N N 107.196 0.400 1 694 59 59 GLY H H 8.644 0.020 1 695 59 59 GLY CA C 45.583 0.400 1 696 59 59 GLY HA2 H 3.947 0.020 2 697 59 59 GLY HA3 H 3.947 0.020 2 698 59 59 GLY C C 170.223 0.400 1 699 60 60 PHE N N 119.079 0.400 1 700 60 60 PHE H H 9.178 0.020 1 701 60 60 PHE CA C 58.544 0.400 1 702 60 60 PHE HA H 5.668 0.020 1 703 60 60 PHE CB C 42.484 0.400 1 704 60 60 PHE HB2 H 3.165 0.020 2 705 60 60 PHE HB3 H 2.604 0.020 2 706 60 60 PHE CD1 C 131.528 0.400 1 707 60 60 PHE HD1 H 7.154 0.020 1 708 60 60 PHE CE1 C 131.562 0.400 1 709 60 60 PHE HE1 H 7.430 0.020 1 710 60 60 PHE CZ C 129.803 0.400 1 711 60 60 PHE HZ H 7.373 0.020 1 712 60 60 PHE CE2 C 131.562 0.400 1 713 60 60 PHE HE2 H 7.430 0.020 1 714 60 60 PHE CD2 C 131.528 0.400 1 715 60 60 PHE HD2 H 7.154 0.020 1 716 60 60 PHE C C 175.423 0.400 1 717 61 61 VAL N N 111.060 0.400 1 718 61 61 VAL H H 9.089 0.020 1 719 61 61 VAL CA C 58.189 0.400 1 720 61 61 VAL HA H 4.833 0.020 1 721 61 61 VAL CB C 33.744 0.400 1 722 61 61 VAL HB H 1.790 0.020 1 723 61 61 VAL HG1 H 1.089 0.020 2 724 61 61 VAL HG2 H 0.667 0.020 2 725 61 61 VAL CG1 C 22.124 0.400 1 726 61 61 VAL CG2 C 17.155 0.400 1 727 62 62 PRO CD C 49.872 0.400 1 728 62 62 PRO CA C 61.852 0.400 1 729 62 62 PRO HA H 3.572 0.020 1 730 62 62 PRO CB C 29.704 0.400 1 731 62 62 PRO HB2 H 1.279 0.020 2 732 62 62 PRO HB3 H 0.835 0.020 2 733 62 62 PRO CG C 27.221 0.400 1 734 62 62 PRO HG2 H 0.655 0.020 2 735 62 62 PRO HG3 H 0.655 0.020 2 736 62 62 PRO HD2 H 2.498 0.020 2 737 62 62 PRO HD3 H 2.202 0.020 2 738 62 62 PRO C C 177.719 0.400 1 739 63 63 ALA N N 129.142 0.400 1 740 63 63 ALA H H 7.477 0.020 1 741 63 63 ALA CA C 54.472 0.400 1 742 63 63 ALA HA H 2.655 0.020 1 743 63 63 ALA HB H -0.070 0.020 1 744 63 63 ALA CB C 15.740 0.400 1 745 63 63 ALA C C 178.434 0.400 1 746 64 64 ALA N N 113.410 0.400 1 747 64 64 ALA H H 7.857 0.020 1 748 64 64 ALA CA C 52.991 0.400 1 749 64 64 ALA HA H 4.006 0.020 1 750 64 64 ALA HB H 1.183 0.020 1 751 64 64 ALA CB C 17.605 0.400 1 752 64 64 ALA C C 178.109 0.400 1 753 65 65 TYR N N 116.059 0.400 1 754 65 65 TYR H H 7.705 0.020 1 755 65 65 TYR CA C 56.477 0.400 1 756 65 65 TYR HA H 4.758 0.020 1 757 65 65 TYR CB C 37.765 0.400 1 758 65 65 TYR HB2 H 3.384 0.020 2 759 65 65 TYR HB3 H 3.006 0.020 2 760 65 65 TYR CD1 C 130.987 0.400 1 761 65 65 TYR HD1 H 6.754 0.020 1 762 65 65 TYR CE1 C 118.163 0.400 1 763 65 65 TYR HE1 H 6.872 0.020 1 764 65 65 TYR CE2 C 118.096 0.400 1 765 65 65 TYR HE2 H 6.872 0.020 1 766 65 65 TYR CD2 C 130.987 0.400 1 767 65 65 TYR HD2 H 6.754 0.020 1 768 65 65 TYR C C 174.361 0.400 1 769 66 66 VAL N N 111.003 0.400 1 770 66 66 VAL H H 7.422 0.020 1 771 66 66 VAL CA C 58.268 0.400 1 772 66 66 VAL HA H 5.547 0.020 1 773 66 66 VAL CB C 35.809 0.400 1 774 66 66 VAL HB H 1.900 0.020 1 775 66 66 VAL HG1 H 0.742 0.020 2 776 66 66 VAL HG2 H 0.742 0.020 2 777 66 66 VAL CG1 C 21.905 0.400 1 778 66 66 VAL CG2 C 18.922 0.400 1 779 66 66 VAL C C 173.538 0.400 1 780 67 67 LYS N N 118.514 0.400 1 781 67 67 LYS H H 8.636 0.020 1 782 67 67 LYS CA C 53.828 0.400 1 783 67 67 LYS HA H 4.840 0.020 1 784 67 67 LYS CB C 36.636 0.400 1 785 67 67 LYS HB2 H 1.750 0.020 2 786 67 67 LYS HB3 H 1.750 0.020 2 787 67 67 LYS CG C 24.035 0.400 1 788 67 67 LYS HG2 H 1.410 0.020 2 789 67 67 LYS HG3 H 1.410 0.020 2 790 67 67 LYS CD C 28.706 0.400 1 791 67 67 LYS HD2 H 1.653 0.020 2 792 67 67 LYS HD3 H 1.653 0.020 2 793 67 67 LYS CE C 41.805 0.400 1 794 67 67 LYS HE2 H 3.067 0.020 2 795 67 67 LYS HE3 H 3.067 0.020 2 796 67 67 LYS C C 176.029 0.400 1 797 68 68 LYS N N 125.817 0.400 1 798 68 68 LYS H H 9.246 0.020 1 799 68 68 LYS CA C 58.514 0.400 1 800 68 68 LYS HA H 4.494 0.020 1 801 68 68 LYS CB C 32.893 0.400 1 802 68 68 LYS HB2 H 2.051 0.020 2 803 68 68 LYS HB3 H 1.836 0.020 2 804 68 68 LYS CG C 25.870 0.400 1 805 68 68 LYS HG2 H 1.367 0.020 2 806 68 68 LYS HG3 H 1.367 0.020 2 807 68 68 LYS CD C 29.397 0.400 1 808 68 68 LYS CE C 41.815 0.400 1 809 68 68 LYS HE2 H 3.029 0.020 2 810 68 68 LYS HE3 H 3.029 0.020 2 811 68 68 LYS C C 176.679 0.400 1 812 69 69 LEU N N 125.294 0.400 1 813 69 69 LEU H H 8.506 0.020 1 814 69 69 LEU CA C 54.873 0.400 1 815 69 69 LEU HA H 4.429 0.020 1 816 69 69 LEU CB C 42.631 0.400 1 817 69 69 LEU HB2 H 1.541 0.020 2 818 69 69 LEU HB3 H 1.541 0.020 2 819 69 69 LEU CG C 26.646 0.400 1 820 69 69 LEU HG H 1.246 0.020 1 821 69 69 LEU HD1 H 0.878 0.020 2 822 69 69 LEU HD2 H 0.878 0.020 2 823 69 69 LEU CD1 C 25.264 0.400 1 824 69 69 LEU CD2 C 22.667 0.400 1 825 69 69 LEU C C 176.203 0.400 1 826 70 70 ASP N N 123.074 0.400 1 827 70 70 ASP H H 8.001 0.020 1 828 70 70 ASP CA C 53.472 0.400 1 829 70 70 ASP HA H 4.464 0.020 1 830 70 70 ASP CB C 39.378 0.400 1 831 70 70 ASP HB2 H 2.913 0.020 2 832 70 70 ASP HB3 H 2.913 0.020 2 stop_ save_