data_11026 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF ALPHA-SPECTRIN SH3-BERGERAC FROM CHICKEN ; _BMRB_accession_number 11026 _BMRB_flat_file_name bmr11026.str _Entry_type original _Submission_date 2008-01-17 _Accession_date 2008-01-17 _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 Fedyukina Daria V. . 6 Guschina Lyubov V. . 7 Khristoforov Vladimir S. . 8 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" 411 "13C chemical shifts" 320 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-21 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 11043 '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 'Bergerac-SH3: "frustation" induced by stabilizing the folding nucleus.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11478866 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Viguera A. R. . 2 Serrano L. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 311 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 357 _Page_last 371 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SHA (single chain polypeptide)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha-spectrin SH3-bergerac' $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 'alpha-spectrin SH3-bergerac' _Molecular_mass 8068.312 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; MDETGKELVLALYDYQEKSP REVTMKKGDILTLLNSTNKD WWKVEVKATANGKTYERQGF 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 ALA 49 THR 50 ALA 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 11043 "alpha-spectrin SHH" 100.00 70 97.14 97.14 1.03e-40 BMRB 16622 SHA-D 100.00 70 98.57 98.57 5.09e-41 PDB 2KR3 "Solution Structure Of Sha-D" 100.00 70 98.57 98.57 5.09e-41 PDB 2OAW 'Structure Of Shh Variant Of "bergerac" Chimera Of Spectrin Sh3' 92.86 65 96.92 96.92 1.19e-36 PDB 2RMO "Solution Structure Of Alpha-Spectrin_sh3-Bergerac From Chicken" 100.00 70 100.00 100.00 3.78e-42 PDB 2ROT "Structure Of Chimeric Variant Of Sh3 Domain- Shh" 100.00 70 97.14 97.14 1.03e-40 REF XP_011816868 "PREDICTED: spectrin alpha chain, non-erythrocytic 1-like, partial [Colobus angolensis palliatus]" 54.29 447 100.00 100.00 1.82e-15 REF XP_012717136 "PREDICTED: spectrin alpha chain, non-erythrocytic 1 [Fundulus heteroclitus]" 54.29 2013 100.00 100.00 8.20e-15 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 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 _Vector_type _Vector_name $entity_1 '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_1 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_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Rochus Keller and Kurt Wuthrich' ; Institute of Molecular Biology and Biophysics, ETH Honggerberg, CH-8093 Zurich ; rkeller@nmr.ch stop_ loop_ _Task 'chemical shift assignment' 'data collection' processing 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_PREDITOR _Saveframe_category software _Name PREDITOR _Version . loop_ _Vendor _Address _Electronic_address PREDITOR ; Department of Computing Science and Biological Sciences University of Alberta, Edmonton, Alberta T6G 2E8 Office: 341 Athabasca Hall Phone: (780) 492-0383, Fax: (780) 492-1071 ; 'E-mail: david.wishart@ualberta.ca' stop_ loop_ _Task 'dihedral angles calculation' stop_ _Details . save_ 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 . 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' 25 . mM pH 4 . pH pressure 744 . mmHg temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . 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 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 SH3-bergerac' _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 2.566 0.020 2 8 1 1 MET HG3 H 2.566 0.020 2 9 1 1 MET C C 171.828 0.400 1 10 2 2 ASP N N 123.485 0.400 1 11 2 2 ASP H H 8.809 0.020 1 12 2 2 ASP CA C 54.244 0.400 1 13 2 2 ASP HA H 4.673 0.020 1 14 2 2 ASP CB C 40.452 0.400 1 15 2 2 ASP HB2 H 2.710 0.020 2 16 2 2 ASP HB3 H 2.710 0.020 2 17 2 2 ASP C C 175.771 0.400 1 18 3 3 GLU N N 121.725 0.400 1 19 3 3 GLU H H 8.684 0.020 1 20 3 3 GLU CA C 56.162 0.400 1 21 3 3 GLU HA H 4.392 0.020 1 22 3 3 GLU CB C 29.170 0.400 1 23 3 3 GLU HB2 H 1.940 0.020 2 24 3 3 GLU HB3 H 2.132 0.020 2 25 3 3 GLU CG C 34.618 0.400 1 26 3 3 GLU HG2 H 2.350 0.020 2 27 3 3 GLU HG3 H 2.350 0.020 2 28 3 3 GLU C C 176.546 0.400 1 29 4 4 THR N N 114.384 0.400 1 30 4 4 THR H H 8.303 0.020 1 31 4 4 THR CA C 62.347 0.400 1 32 4 4 THR HA H 4.278 0.020 1 33 4 4 THR CB C 69.672 0.400 1 34 4 4 THR HB H 4.214 0.020 1 35 4 4 THR HG2 H 1.199 0.020 1 36 4 4 THR CG2 C 21.284 0.400 1 37 4 4 THR C C 175.306 0.400 1 38 5 5 GLY N N 111.296 0.400 1 39 5 5 GLY H H 8.422 0.020 1 40 5 5 GLY CA C 45.302 0.400 1 41 5 5 GLY HA2 H 3.928 0.020 2 42 5 5 GLY HA3 H 3.928 0.020 2 43 5 5 GLY C C 173.689 0.400 1 44 6 6 LYS N N 119.850 0.400 1 45 6 6 LYS H H 8.008 0.020 1 46 6 6 LYS CA C 55.401 0.400 1 47 6 6 LYS HA H 4.381 0.020 1 48 6 6 LYS CB C 33.225 0.400 1 49 6 6 LYS HB2 H 1.768 0.020 2 50 6 6 LYS HB3 H 1.768 0.020 2 51 6 6 LYS CG C 24.283 0.400 1 52 6 6 LYS HG2 H 1.286 0.020 2 53 6 6 LYS HG3 H 1.286 0.020 2 54 6 6 LYS CD C 28.762 0.400 1 55 6 6 LYS HD2 H 1.606 0.020 2 56 6 6 LYS HD3 H 1.606 0.020 2 57 6 6 LYS CE C 41.786 0.400 1 58 6 6 LYS HE2 H 2.931 0.020 2 59 6 6 LYS HE3 H 2.931 0.020 2 60 6 6 LYS C C 175.948 0.400 1 61 7 7 GLU N N 122.488 0.400 1 62 7 7 GLU H H 8.577 0.020 1 63 7 7 GLU CA C 55.690 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 174.109 0.400 1 72 8 8 LEU N N 123.063 0.400 1 73 8 8 LEU H H 8.485 0.020 1 74 8 8 LEU CA C 53.331 0.400 1 75 8 8 LEU HA H 5.381 0.020 1 76 8 8 LEU CB C 45.077 0.400 1 77 8 8 LEU HB2 H 1.710 0.020 2 78 8 8 LEU HB3 H 1.635 0.020 2 79 8 8 LEU CG C 26.575 0.400 1 80 8 8 LEU HG H 1.339 0.020 1 81 8 8 LEU HD1 H 0.835 0.020 2 82 8 8 LEU HD2 H 0.760 0.020 2 83 8 8 LEU CD1 C 25.093 0.400 1 84 8 8 LEU CD2 C 22.836 0.400 1 85 8 8 LEU C C 177.344 0.400 1 86 9 9 VAL N N 111.683 0.400 1 87 9 9 VAL H H 9.111 0.020 1 88 9 9 VAL CA C 57.854 0.400 1 89 9 9 VAL HA H 5.214 0.020 1 90 9 9 VAL CB C 35.864 0.400 1 91 9 9 VAL HB H 1.995 0.020 1 92 9 9 VAL HG1 H 1.026 0.020 2 93 9 9 VAL HG2 H 1.026 0.020 2 94 9 9 VAL CG1 C 23.331 0.400 1 95 9 9 VAL CG2 C 20.257 0.400 1 96 9 9 VAL C C 172.404 0.400 1 97 10 10 LEU N N 123.366 0.400 1 98 10 10 LEU H H 8.971 0.020 1 99 10 10 LEU CA C 52.445 0.400 1 100 10 10 LEU HA H 5.100 0.020 1 101 10 10 LEU CB C 46.711 0.400 1 102 10 10 LEU HB2 H 1.691 0.020 2 103 10 10 LEU HB3 H 1.373 0.020 2 104 10 10 LEU CG C 26.819 0.400 1 105 10 10 LEU HG H 1.240 0.020 1 106 10 10 LEU HD1 H 0.842 0.020 2 107 10 10 LEU HD2 H 0.842 0.020 2 108 10 10 LEU CD1 C 26.040 0.400 1 109 10 10 LEU CD2 C 23.620 0.400 1 110 10 10 LEU C C 176.568 0.400 1 111 11 11 ALA N N 127.241 0.400 1 112 11 11 ALA H H 9.160 0.020 1 113 11 11 ALA CA C 52.416 0.400 1 114 11 11 ALA HA H 4.610 0.020 1 115 11 11 ALA HB H 1.662 0.020 1 116 11 11 ALA CB C 19.051 0.400 1 117 11 11 ALA C C 178.252 0.400 1 118 12 12 LEU N N 127.842 0.400 1 119 12 12 LEU H H 9.257 0.020 1 120 12 12 LEU CA C 55.585 0.400 1 121 12 12 LEU HA H 3.884 0.020 1 122 12 12 LEU CB C 43.192 0.400 1 123 12 12 LEU HB2 H 1.180 0.020 2 124 12 12 LEU HB3 H 1.180 0.020 2 125 12 12 LEU CG C 26.222 0.400 1 126 12 12 LEU HG H 1.367 0.020 1 127 12 12 LEU HD1 H 0.689 0.020 2 128 12 12 LEU HD2 H 0.623 0.020 2 129 12 12 LEU CD1 C 24.954 0.400 1 130 12 12 LEU CD2 C 21.495 0.400 1 131 12 12 LEU C C 174.951 0.400 1 132 13 13 TYR N N 111.673 0.400 1 133 13 13 TYR H H 7.129 0.020 1 134 13 13 TYR CA C 54.530 0.400 1 135 13 13 TYR HA H 4.617 0.020 1 136 13 13 TYR CB C 42.982 0.400 1 137 13 13 TYR HB2 H 3.071 0.020 2 138 13 13 TYR HB3 H 2.102 0.020 2 139 13 13 TYR CD1 C 133.721 0.400 1 140 13 13 TYR HD1 H 6.660 0.020 1 141 13 13 TYR CE1 C 117.223 0.400 1 142 13 13 TYR HE1 H 6.605 0.020 1 143 13 13 TYR CE2 C 117.223 0.400 1 144 13 13 TYR HE2 H 6.605 0.020 1 145 13 13 TYR CD2 C 133.691 0.400 1 146 13 13 TYR HD2 H 6.660 0.020 1 147 13 13 TYR C C 173.600 0.400 1 148 14 14 ASP N N 117.888 0.400 1 149 14 14 ASP H H 8.328 0.020 1 150 14 14 ASP CA C 54.527 0.400 1 151 14 14 ASP HA H 4.615 0.020 1 152 14 14 ASP CB C 41.351 0.400 1 153 14 14 ASP HB2 H 2.824 0.020 2 154 14 14 ASP HB3 H 2.588 0.020 2 155 14 14 ASP C C 176.125 0.400 1 156 15 15 TYR N N 120.102 0.400 1 157 15 15 TYR H H 8.733 0.020 1 158 15 15 TYR CA C 59.669 0.400 1 159 15 15 TYR HA H 4.662 0.020 1 160 15 15 TYR CB C 43.400 0.400 1 161 15 15 TYR HB2 H 3.018 0.020 2 162 15 15 TYR HB3 H 2.847 0.020 2 163 15 15 TYR CD1 C 133.229 0.400 1 164 15 15 TYR HD1 H 7.309 0.020 1 165 15 15 TYR CE1 C 118.046 0.400 1 166 15 15 TYR HE1 H 7.002 0.020 1 167 15 15 TYR CE2 C 118.046 0.400 1 168 15 15 TYR HE2 H 7.002 0.020 1 169 15 15 TYR CD2 C 133.229 0.400 1 170 15 15 TYR HD2 H 7.309 0.020 1 171 15 15 TYR C C 172.803 0.400 1 172 16 16 GLN N N 126.945 0.400 1 173 16 16 GLN H H 7.546 0.020 1 174 16 16 GLN CA C 53.820 0.400 1 175 16 16 GLN HA H 4.500 0.020 1 176 16 16 GLN CB C 29.378 0.400 1 177 16 16 GLN HB2 H 1.790 0.020 2 178 16 16 GLN HB3 H 1.790 0.020 2 179 16 16 GLN CG C 33.489 0.400 1 180 16 16 GLN HG2 H 2.272 0.020 2 181 16 16 GLN HG3 H 2.272 0.020 2 182 16 16 GLN C C 173.910 0.400 1 183 17 17 GLU N N 123.035 0.400 1 184 17 17 GLU H H 7.930 0.020 1 185 17 17 GLU CA C 56.078 0.400 1 186 17 17 GLU HA H 4.211 0.020 1 187 17 17 GLU CB C 29.520 0.400 1 188 17 17 GLU HB2 H 2.207 0.020 2 189 17 17 GLU HB3 H 1.795 0.020 2 190 17 17 GLU CG C 33.983 0.400 1 191 17 17 GLU HG2 H 2.303 0.020 2 192 17 17 GLU HG3 H 2.303 0.020 2 193 17 17 GLU C C 175.926 0.400 1 194 18 18 LYS N N 120.770 0.400 1 195 18 18 LYS H H 8.801 0.020 1 196 18 18 LYS CA C 55.164 0.400 1 197 18 18 LYS HA H 4.424 0.020 1 198 18 18 LYS CB C 33.328 0.400 1 199 18 18 LYS HB2 H 2.010 0.020 2 200 18 18 LYS HB3 H 2.010 0.020 2 201 18 18 LYS CG C 24.247 0.400 1 202 18 18 LYS HG2 H 1.494 0.020 2 203 18 18 LYS HG3 H 1.494 0.020 2 204 18 18 LYS CD C 28.816 0.400 1 205 18 18 LYS HD2 H 1.655 0.020 2 206 18 18 LYS HD3 H 1.655 0.020 2 207 18 18 LYS CE C 42.215 0.400 1 208 18 18 LYS HE2 H 3.089 0.020 2 209 18 18 LYS HE3 H 3.089 0.020 2 210 18 18 LYS C C 176.192 0.400 1 211 19 19 SER N N 114.841 0.400 1 212 19 19 SER H H 7.619 0.020 1 213 19 19 SER CA C 56.678 0.400 1 214 19 19 SER HA H 4.863 0.020 1 215 19 19 SER CB C 64.060 0.400 1 216 19 19 SER HB2 H 4.085 0.020 2 217 19 19 SER HB3 H 3.731 0.020 2 218 20 20 PRO CD C 51.147 0.400 1 219 20 20 PRO CA C 64.803 0.400 1 220 20 20 PRO HA H 4.549 0.020 1 221 20 20 PRO CB C 31.894 0.400 1 222 20 20 PRO HB2 H 2.472 0.020 2 223 20 20 PRO HB3 H 2.472 0.020 2 224 20 20 PRO CG C 27.351 0.400 1 225 20 20 PRO HG2 H 2.062 0.020 2 226 20 20 PRO HG3 H 1.967 0.020 2 227 20 20 PRO HD2 H 3.888 0.020 2 228 20 20 PRO HD3 H 3.761 0.020 2 229 20 20 PRO C C 176.679 0.400 1 230 21 21 ARG N N 113.864 0.400 1 231 21 21 ARG H H 7.687 0.020 1 232 21 21 ARG CA C 56.119 0.400 1 233 21 21 ARG HA H 4.598 0.020 1 234 21 21 ARG CB C 30.299 0.400 1 235 21 21 ARG HB2 H 1.905 0.020 2 236 21 21 ARG HB3 H 1.653 0.020 2 237 21 21 ARG CG C 26.998 0.400 1 238 21 21 ARG HG2 H 1.356 0.020 2 239 21 21 ARG HG3 H 1.356 0.020 2 240 21 21 ARG CD C 43.367 0.400 1 241 21 21 ARG HD2 H 2.977 0.020 2 242 21 21 ARG HD3 H 2.854 0.020 2 243 21 21 ARG C C 176.369 0.400 1 244 22 22 GLU N N 121.539 0.400 1 245 22 22 GLU H H 7.842 0.020 1 246 22 22 GLU CA C 54.951 0.400 1 247 22 22 GLU HA H 5.484 0.020 1 248 22 22 GLU CB C 33.535 0.400 1 249 22 22 GLU HB2 H 2.362 0.020 2 250 22 22 GLU HB3 H 2.196 0.020 2 251 22 22 GLU CG C 36.594 0.400 1 252 22 22 GLU HG2 H 2.771 0.020 2 253 22 22 GLU HG3 H 2.771 0.020 2 254 22 22 GLU C C 174.375 0.400 1 255 23 23 VAL N N 111.923 0.400 1 256 23 23 VAL H H 7.373 0.020 1 257 23 23 VAL CA C 59.570 0.400 1 258 23 23 VAL HA H 4.531 0.020 1 259 23 23 VAL CB C 34.667 0.400 1 260 23 23 VAL HB H 1.866 0.020 1 261 23 23 VAL HG1 H 0.602 0.020 2 262 23 23 VAL HG2 H 0.536 0.020 2 263 23 23 VAL CG1 C 21.284 0.400 1 264 23 23 VAL CG2 C 19.661 0.400 1 265 23 23 VAL C C 172.625 0.400 1 266 24 24 THR N N 117.656 0.400 1 267 24 24 THR H H 7.112 0.020 1 268 24 24 THR CA C 61.994 0.400 1 269 24 24 THR HA H 5.119 0.020 1 270 24 24 THR CB C 71.220 0.400 1 271 24 24 THR HB H 3.966 0.020 1 272 24 24 THR HG2 H 1.372 0.020 1 273 24 24 THR CG2 C 21.443 0.400 1 274 24 24 THR C C 174.309 0.400 1 275 25 25 MET N N 122.056 0.400 1 276 25 25 MET H H 9.515 0.020 1 277 25 25 MET CA C 54.247 0.400 1 278 25 25 MET HA H 4.935 0.020 1 279 25 25 MET CB C 36.287 0.400 1 280 25 25 MET HB2 H 2.195 0.020 2 281 25 25 MET HB3 H 1.859 0.020 2 282 25 25 MET CG C 31.443 0.400 1 283 25 25 MET HE H 0.770 0.020 1 284 25 25 MET C C 173.777 0.400 1 285 26 26 LYS N N 124.668 0.400 1 286 26 26 LYS H H 8.949 0.020 1 287 26 26 LYS CA C 53.476 0.400 1 288 26 26 LYS HA H 4.896 0.020 1 289 26 26 LYS CB C 34.097 0.400 1 290 26 26 LYS HB2 H 1.693 0.020 2 291 26 26 LYS HB3 H 1.693 0.020 2 292 26 26 LYS CG C 24.035 0.400 1 293 26 26 LYS HG2 H 1.428 0.020 2 294 26 26 LYS HG3 H 1.428 0.020 2 295 26 26 LYS CD C 28.480 0.400 1 296 26 26 LYS CE C 41.885 0.400 1 297 26 26 LYS HE2 H 3.011 0.020 2 298 26 26 LYS HE3 H 3.011 0.020 2 299 26 26 LYS C C 174.929 0.400 1 300 27 27 LYS N N 122.567 0.400 1 301 27 27 LYS H H 9.061 0.020 1 302 27 27 LYS CA C 58.539 0.400 1 303 27 27 LYS HA H 4.656 0.020 1 304 27 27 LYS CB C 32.202 0.400 1 305 27 27 LYS HB2 H 2.015 0.020 2 306 27 27 LYS HB3 H 2.015 0.020 2 307 27 27 LYS CG C 24.176 0.400 1 308 27 27 LYS HG2 H 1.432 0.020 2 309 27 27 LYS HG3 H 1.432 0.020 2 310 27 27 LYS CD C 28.584 0.400 1 311 27 27 LYS HD2 H 1.704 0.020 2 312 27 27 LYS HD3 H 1.704 0.020 2 313 27 27 LYS CE C 42.097 0.400 1 314 27 27 LYS HE2 H 3.022 0.020 2 315 27 27 LYS HE3 H 3.022 0.020 2 316 27 27 LYS C C 177.344 0.400 1 317 28 28 GLY N N 115.884 0.400 1 318 28 28 GLY H H 8.900 0.020 1 319 28 28 GLY CA C 44.779 0.400 1 320 28 28 GLY HA2 H 3.523 0.020 2 321 28 28 GLY HA3 H 4.469 0.020 2 322 28 28 GLY C C 174.021 0.400 1 323 29 29 ASP N N 122.466 0.400 1 324 29 29 ASP H H 8.513 0.020 1 325 29 29 ASP CA C 55.711 0.400 1 326 29 29 ASP HA H 4.523 0.020 1 327 29 29 ASP CB C 41.361 0.400 1 328 29 29 ASP HB2 H 2.811 0.020 2 329 29 29 ASP HB3 H 2.582 0.020 2 330 29 29 ASP C C 174.331 0.400 1 331 30 30 ILE N N 120.470 0.400 1 332 30 30 ILE H H 8.204 0.020 1 333 30 30 ILE CA C 60.164 0.400 1 334 30 30 ILE HA H 5.025 0.020 1 335 30 30 ILE CB C 38.257 0.400 1 336 30 30 ILE HB H 1.775 0.020 1 337 30 30 ILE HG2 H 0.882 0.020 1 338 30 30 ILE CG2 C 18.603 0.400 1 339 30 30 ILE CG1 C 27.633 0.400 1 340 30 30 ILE HG12 H 1.102 0.020 2 341 30 30 ILE HG13 H 1.676 0.020 2 342 30 30 ILE C C 176.236 0.400 1 343 31 31 LEU N N 128.265 0.400 1 344 31 31 LEU H H 9.353 0.020 1 345 31 31 LEU CA C 53.601 0.400 1 346 31 31 LEU HA H 4.998 0.020 1 347 31 31 LEU CB C 43.893 0.400 1 348 31 31 LEU HB2 H 1.648 0.020 2 349 31 31 LEU HB3 H 1.459 0.020 2 350 31 31 LEU CG C 27.845 0.400 1 351 31 31 LEU HD1 H 0.890 0.020 2 352 31 31 LEU HD2 H 0.890 0.020 2 353 31 31 LEU CD1 C 26.575 0.400 1 354 31 31 LEU C C 175.638 0.400 1 355 32 32 THR N N 117.089 0.400 1 356 32 32 THR H H 8.141 0.020 1 357 32 32 THR CA C 63.263 0.400 1 358 32 32 THR HA H 4.619 0.020 1 359 32 32 THR CB C 69.867 0.400 1 360 32 32 THR HB H 4.043 0.020 1 361 32 32 THR HG2 H 1.112 0.020 1 362 32 32 THR CG2 C 21.919 0.400 1 363 32 32 THR C C 173.600 0.400 1 364 33 33 LEU N N 129.212 0.400 1 365 33 33 LEU H H 9.070 0.020 1 366 33 33 LEU CA C 54.671 0.400 1 367 33 33 LEU HA H 4.356 0.020 1 368 33 33 LEU CB C 42.968 0.400 1 369 33 33 LEU HB2 H 1.802 0.020 2 370 33 33 LEU HB3 H 1.802 0.020 2 371 33 33 LEU CG C 26.434 0.400 1 372 33 33 LEU HG H 1.135 0.020 1 373 33 33 LEU HD1 H 0.686 0.020 2 374 33 33 LEU HD2 H 0.376 0.020 2 375 33 33 LEU CD1 C 25.164 0.400 1 376 33 33 LEU CD2 C 23.471 0.400 1 377 33 33 LEU C C 174.553 0.400 1 378 34 34 LEU N N 125.880 0.400 1 379 34 34 LEU H H 9.051 0.020 1 380 34 34 LEU CA C 54.811 0.400 1 381 34 34 LEU HA H 4.532 0.020 1 382 34 34 LEU CB C 42.977 0.400 1 383 34 34 LEU HB2 H 1.412 0.020 2 384 34 34 LEU HB3 H 1.146 0.020 2 385 34 34 LEU CG C 26.646 0.400 1 386 34 34 LEU HD1 H 0.707 0.020 2 387 34 34 LEU HD2 H 0.668 0.020 2 388 34 34 LEU CD1 C 25.587 0.400 1 389 34 34 LEU CD2 C 21.707 0.400 1 390 34 34 LEU C C 177.477 0.400 1 391 35 35 ASN N N 113.971 0.400 1 392 35 35 ASN H H 7.600 0.020 1 393 35 35 ASN CA C 54.543 0.400 1 394 35 35 ASN HA H 4.680 0.020 1 395 35 35 ASN CB C 40.958 0.400 1 396 35 35 ASN HB2 H 2.748 0.020 2 397 35 35 ASN HB3 H 2.674 0.020 2 398 35 35 ASN HD21 H 6.970 0.020 2 399 35 35 ASN C C 174.375 0.400 1 400 36 36 SER N N 123.815 0.400 1 401 36 36 SER H H 9.194 0.020 1 402 36 36 SER CA C 56.692 0.400 1 403 36 36 SER HA H 3.921 0.020 1 404 36 36 SER CB C 62.180 0.400 1 405 36 36 SER HB2 H 2.831 0.020 2 406 36 36 SER HB3 H 2.017 0.020 2 407 36 36 SER C C 173.401 0.400 1 408 37 37 THR N N 115.041 0.400 1 409 37 37 THR H H 8.178 0.020 1 410 37 37 THR CA C 65.484 0.400 1 411 37 37 THR HA H 4.528 0.020 1 412 37 37 THR CB C 69.416 0.400 1 413 37 37 THR HB H 3.974 0.020 1 414 37 37 THR HG2 H 1.299 0.020 1 415 37 37 THR CG2 C 21.636 0.400 1 416 37 37 THR C C 175.261 0.400 1 417 38 38 ASN N N 122.494 0.400 1 418 38 38 ASN H H 8.674 0.020 1 419 38 38 ASN CA C 53.188 0.400 1 420 38 38 ASN HA H 4.863 0.020 1 421 38 38 ASN CB C 40.525 0.400 1 422 38 38 ASN HB2 H 3.700 0.020 2 423 38 38 ASN HB3 H 2.898 0.020 2 424 38 38 ASN C C 174.575 0.400 1 425 39 39 LYS N N 120.915 0.400 1 426 39 39 LYS H H 8.510 0.020 1 427 39 39 LYS CA C 58.333 0.400 1 428 39 39 LYS HA H 4.247 0.020 1 429 39 39 LYS CB C 32.520 0.400 1 430 39 39 LYS HB2 H 1.834 0.020 2 431 39 39 LYS HB3 H 1.834 0.020 2 432 39 39 LYS CG C 23.965 0.400 1 433 39 39 LYS HG2 H 1.424 0.020 2 434 39 39 LYS HG3 H 1.424 0.020 2 435 39 39 LYS CD C 29.044 0.400 1 436 39 39 LYS CE C 42.097 0.400 1 437 39 39 LYS HE2 H 3.029 0.020 2 438 39 39 LYS HE3 H 3.029 0.020 2 439 39 39 LYS C C 176.236 0.400 1 440 40 40 ASP N N 114.628 0.400 1 441 40 40 ASP H H 8.173 0.020 1 442 40 40 ASP CA C 55.380 0.400 1 443 40 40 ASP HA H 4.544 0.020 1 444 40 40 ASP CB C 43.415 0.400 1 445 40 40 ASP HB2 H 2.636 0.020 2 446 40 40 ASP HB3 H 2.273 0.020 2 447 40 40 ASP C C 176.967 0.400 1 448 41 41 TRP N N 122.703 0.400 1 449 41 41 TRP H H 8.209 0.020 1 450 41 41 TRP CA C 56.184 0.400 1 451 41 41 TRP HA H 5.075 0.020 1 452 41 41 TRP CB C 32.019 0.400 1 453 41 41 TRP HB2 H 2.803 0.020 2 454 41 41 TRP HB3 H 2.950 0.020 2 455 41 41 TRP CD1 C 127.653 0.400 1 456 41 41 TRP CE3 C 120.013 0.400 1 457 41 41 TRP NE1 N 128.939 0.400 1 458 41 41 TRP HD1 H 7.072 0.020 1 459 41 41 TRP HE3 H 7.077 0.020 1 460 41 41 TRP CZ3 C 120.571 0.400 1 461 41 41 TRP CZ2 C 114.450 0.400 1 462 41 41 TRP HE1 H 10.088 0.020 1 463 41 41 TRP HZ3 H 6.584 0.020 1 464 41 41 TRP CH2 C 125.426 0.400 1 465 41 41 TRP HZ2 H 7.373 0.020 1 466 41 41 TRP HH2 H 7.220 0.020 1 467 41 41 TRP C C 174.176 0.400 1 468 42 42 TRP N N 124.895 0.400 1 469 42 42 TRP H H 9.366 0.020 1 470 42 42 TRP CA C 54.076 0.400 1 471 42 42 TRP HA H 5.523 0.020 1 472 42 42 TRP CB C 31.447 0.400 1 473 42 42 TRP HB2 H 2.983 0.020 2 474 42 42 TRP HB3 H 2.796 0.020 2 475 42 42 TRP CD1 C 125.254 0.400 1 476 42 42 TRP CE3 C 118.979 0.400 1 477 42 42 TRP NE1 N 129.347 0.400 1 478 42 42 TRP HD1 H 7.530 0.020 1 479 42 42 TRP HE3 H 7.067 0.020 1 480 42 42 TRP CZ3 C 120.571 0.400 1 481 42 42 TRP CZ2 C 114.480 0.400 1 482 42 42 TRP HE1 H 9.296 0.020 1 483 42 42 TRP HZ3 H 6.697 0.020 1 484 42 42 TRP CH2 C 124.214 0.400 1 485 42 42 TRP HZ2 H 7.531 0.020 1 486 42 42 TRP HH2 H 7.204 0.020 1 487 42 42 TRP C C 174.109 0.400 1 488 43 43 LYS N N 124.120 0.400 1 489 43 43 LYS H H 8.883 0.020 1 490 43 43 LYS CA C 55.158 0.400 1 491 43 43 LYS HA H 4.368 0.020 1 492 43 43 LYS CB C 33.794 0.400 1 493 43 43 LYS HB2 H 1.855 0.020 2 494 43 43 LYS HB3 H 1.855 0.020 2 495 43 43 LYS CG C 24.187 0.400 1 496 43 43 LYS HG2 H 1.429 0.020 2 497 43 43 LYS HG3 H 1.429 0.020 2 498 43 43 LYS CD C 28.764 0.400 1 499 43 43 LYS HD2 H 1.687 0.020 2 500 43 43 LYS HD3 H 1.687 0.020 2 501 43 43 LYS CE C 41.885 0.400 1 502 43 43 LYS HE2 H 3.006 0.020 2 503 43 43 LYS HE3 H 3.006 0.020 2 504 43 43 LYS C C 175.416 0.400 1 505 44 44 VAL N N 122.055 0.400 1 506 44 44 VAL H H 9.427 0.020 1 507 44 44 VAL CA C 58.825 0.400 1 508 44 44 VAL HA H 5.375 0.020 1 509 44 44 VAL CB C 36.593 0.400 1 510 44 44 VAL HB H 2.134 0.020 1 511 44 44 VAL HG1 H 0.815 0.020 2 512 44 44 VAL HG2 H 0.747 0.020 2 513 44 44 VAL CG1 C 21.001 0.400 1 514 44 44 VAL CG2 C 18.391 0.400 1 515 44 44 VAL C C 173.223 0.400 1 516 45 45 GLU N N 118.673 0.400 1 517 45 45 GLU H H 8.733 0.020 1 518 45 45 GLU CA C 54.249 0.400 1 519 45 45 GLU HA H 5.432 0.020 1 520 45 45 GLU CB C 33.286 0.400 1 521 45 45 GLU HB2 H 1.982 0.020 2 522 45 45 GLU HB3 H 1.982 0.020 2 523 45 45 GLU CG C 35.579 0.400 1 524 45 45 GLU HG2 H 2.168 0.020 2 525 45 45 GLU HG3 H 2.168 0.020 2 526 45 45 GLU C C 174.774 0.400 1 527 46 46 VAL N N 123.551 0.400 1 528 46 46 VAL H H 9.058 0.020 1 529 46 46 VAL CA C 59.627 0.400 1 530 46 46 VAL HA H 4.669 0.020 1 531 46 46 VAL CB C 35.290 0.400 1 532 46 46 VAL HB H 2.049 0.020 1 533 46 46 VAL HG1 H 0.960 0.020 2 534 46 46 VAL HG2 H 0.960 0.020 2 535 46 46 VAL CG1 C 20.297 0.400 1 536 46 46 VAL C C 173.534 0.400 1 537 47 47 LYS N N 124.992 0.400 1 538 47 47 LYS H H 8.446 0.020 1 539 47 47 LYS CA C 55.905 0.400 1 540 47 47 LYS HA H 4.763 0.020 1 541 47 47 LYS CB C 33.450 0.400 1 542 47 47 LYS HB2 H 1.696 0.020 2 543 47 47 LYS HB3 H 1.553 0.020 2 544 47 47 LYS CG C 24.882 0.400 1 545 47 47 LYS HG2 H 1.408 0.020 2 546 47 47 LYS HG3 H 1.268 0.020 2 547 47 47 LYS CD C 29.115 0.400 1 548 47 47 LYS CE C 41.746 0.400 1 549 47 47 LYS HE2 H 2.934 0.020 2 550 47 47 LYS HE3 H 2.934 0.020 2 551 47 47 LYS C C 175.306 0.400 1 552 48 48 ALA N N 128.781 0.400 1 553 48 48 ALA H H 8.757 0.020 1 554 48 48 ALA CA C 50.828 0.400 1 555 48 48 ALA HA H 4.616 0.020 1 556 48 48 ALA HB H 1.041 0.020 1 557 48 48 ALA CB C 21.741 0.400 1 558 48 48 ALA C C 175.173 0.400 1 559 49 49 THR N N 113.585 0.400 1 560 49 49 THR H H 8.333 0.020 1 561 49 49 THR CA C 60.826 0.400 1 562 49 49 THR HA H 5.257 0.020 1 563 49 49 THR CB C 71.045 0.400 1 564 49 49 THR HB H 3.879 0.020 1 565 49 49 THR HG2 H 1.034 0.020 1 566 49 49 THR C C 174.176 0.400 1 567 50 50 ALA N N 127.142 0.400 1 568 50 50 ALA H H 8.914 0.020 1 569 50 50 ALA CA C 52.345 0.400 1 570 50 50 ALA HA H 4.603 0.020 1 571 50 50 ALA HB H 1.385 0.020 1 572 50 50 ALA CB C 20.935 0.400 1 573 50 50 ALA C C 177.299 0.400 1 574 51 51 ASN N N 121.555 0.400 1 575 51 51 ASN H H 9.491 0.020 1 576 51 51 ASN CA C 54.177 0.400 1 577 51 51 ASN HA H 4.389 0.020 1 578 51 51 ASN CB C 37.413 0.400 1 579 51 51 ASN HB2 H 3.021 0.020 2 580 51 51 ASN HB3 H 2.768 0.020 2 581 51 51 ASN C C 175.106 0.400 1 582 52 52 GLY N N 103.942 0.400 1 583 52 52 GLY H H 8.681 0.020 1 584 52 52 GLY CA C 45.443 0.400 1 585 52 52 GLY HA2 H 3.624 0.020 2 586 52 52 GLY HA3 H 4.143 0.020 2 587 52 52 GLY C C 173.666 0.400 1 588 53 53 LYS N N 121.213 0.400 1 589 53 53 LYS H H 7.893 0.020 1 590 53 53 LYS CA C 54.807 0.400 1 591 53 53 LYS HA H 4.727 0.020 1 592 53 53 LYS CB C 34.737 0.400 1 593 53 53 LYS HB2 H 1.836 0.020 2 594 53 53 LYS HB3 H 1.836 0.020 2 595 53 53 LYS CG C 24.317 0.400 1 596 53 53 LYS HG2 H 1.430 0.020 2 597 53 53 LYS HG3 H 1.430 0.020 2 598 53 53 LYS CD C 28.692 0.400 1 599 53 53 LYS HD2 H 1.691 0.020 2 600 53 53 LYS HD3 H 1.691 0.020 2 601 53 53 LYS CE C 42.238 0.400 1 602 53 53 LYS HE2 H 2.997 0.020 2 603 53 53 LYS HE3 H 2.997 0.020 2 604 53 53 LYS C C 175.239 0.400 1 605 54 54 THR N N 118.501 0.400 1 606 54 54 THR H H 8.498 0.020 1 607 54 54 THR CA C 61.925 0.400 1 608 54 54 THR HA H 5.117 0.020 1 609 54 54 THR CB C 70.294 0.400 1 610 54 54 THR HB H 3.943 0.020 1 611 54 54 THR HG2 H 1.131 0.020 1 612 54 54 THR CG2 C 21.566 0.400 1 613 54 54 THR C C 173.733 0.400 1 614 55 55 TYR N N 125.105 0.400 1 615 55 55 TYR H H 9.122 0.020 1 616 55 55 TYR CA C 56.149 0.400 1 617 55 55 TYR HA H 4.857 0.020 1 618 55 55 TYR CB C 40.090 0.400 1 619 55 55 TYR HB2 H 3.004 0.020 2 620 55 55 TYR HB3 H 2.966 0.020 2 621 55 55 TYR CD1 C 133.760 0.400 1 622 55 55 TYR HD1 H 6.986 0.020 1 623 55 55 TYR CE1 C 117.732 0.400 1 624 55 55 TYR HE1 H 6.645 0.020 1 625 55 55 TYR CE2 C 117.732 0.400 1 626 55 55 TYR HE2 H 6.645 0.020 1 627 55 55 TYR CD2 C 133.760 0.400 1 628 55 55 TYR HD2 H 6.986 0.020 1 629 55 55 TYR C C 172.847 0.400 1 630 56 56 GLU N N 119.744 0.400 1 631 56 56 GLU H H 8.503 0.020 1 632 56 56 GLU CA C 54.739 0.400 1 633 56 56 GLU HA H 5.030 0.020 1 634 56 56 GLU CB C 30.297 0.400 1 635 56 56 GLU HB2 H 1.919 0.020 2 636 56 56 GLU HB3 H 1.919 0.020 2 637 56 56 GLU CG C 33.842 0.400 1 638 56 56 GLU HG3 H 2.298 0.020 2 639 56 56 GLU C C 175.394 0.400 1 640 57 57 ARG N N 123.665 0.400 1 641 57 57 ARG H H 8.897 0.020 1 642 57 57 ARG CA C 54.944 0.400 1 643 57 57 ARG HA H 4.663 0.020 1 644 57 57 ARG CB C 33.471 0.400 1 645 57 57 ARG HB2 H 1.805 0.020 2 646 57 57 ARG HB3 H 1.805 0.020 2 647 57 57 ARG CG C 27.069 0.400 1 648 57 57 ARG HG2 H 1.560 0.020 2 649 57 57 ARG HG3 H 1.560 0.020 2 650 57 57 ARG CD C 43.578 0.400 1 651 57 57 ARG C C 174.198 0.400 1 652 58 58 GLN N N 119.967 0.400 1 653 58 58 GLN H H 8.604 0.020 1 654 58 58 GLN CA C 53.394 0.400 1 655 58 58 GLN HA H 5.602 0.020 1 656 58 58 GLN CB C 31.229 0.400 1 657 58 58 GLN HB2 H 1.938 0.020 2 658 58 58 GLN HB3 H 1.938 0.020 2 659 58 58 GLN CG C 33.419 0.400 1 660 58 58 GLN HG2 H 2.377 0.020 2 661 58 58 GLN HG3 H 2.206 0.020 2 662 58 58 GLN C C 175.771 0.400 1 663 59 59 GLY N N 107.507 0.400 1 664 59 59 GLY H H 8.652 0.020 1 665 59 59 GLY CA C 45.583 0.400 1 666 59 59 GLY HA2 H 3.947 0.020 2 667 59 59 GLY HA3 H 3.947 0.020 2 668 59 59 GLY C C 170.255 0.400 1 669 60 60 PHE N N 119.079 0.400 1 670 60 60 PHE H H 9.153 0.020 1 671 60 60 PHE CA C 58.544 0.400 1 672 60 60 PHE HA H 5.666 0.020 1 673 60 60 PHE CB C 42.484 0.400 1 674 60 60 PHE HB2 H 3.179 0.020 2 675 60 60 PHE HB3 H 2.604 0.020 2 676 60 60 PHE CD1 C 131.528 0.400 1 677 60 60 PHE HD1 H 7.143 0.020 1 678 60 60 PHE CE1 C 131.562 0.400 1 679 60 60 PHE HE1 H 7.416 0.020 1 680 60 60 PHE CZ C 129.921 0.400 1 681 60 60 PHE HZ H 7.356 0.020 1 682 60 60 PHE CE2 C 131.562 0.400 1 683 60 60 PHE HE2 H 7.416 0.020 1 684 60 60 PHE CD2 C 131.528 0.400 1 685 60 60 PHE HD2 H 7.143 0.020 1 686 60 60 PHE C C 175.461 0.400 1 687 61 61 VAL N N 110.995 0.400 1 688 61 61 VAL H H 9.065 0.020 1 689 61 61 VAL CA C 58.189 0.400 1 690 61 61 VAL HA H 4.823 0.020 1 691 61 61 VAL CB C 33.521 0.400 1 692 61 61 VAL HB H 1.775 0.020 1 693 61 61 VAL HG1 H 1.063 0.020 2 694 61 61 VAL HG2 H 0.667 0.020 2 695 61 61 VAL CG1 C 22.124 0.400 1 696 61 61 VAL CG2 C 17.155 0.400 1 697 62 62 PRO CD C 49.872 0.400 1 698 62 62 PRO CA C 61.852 0.400 1 699 62 62 PRO HA H 3.556 0.020 1 700 62 62 PRO CB C 29.777 0.400 1 701 62 62 PRO HB2 H 1.268 0.020 2 702 62 62 PRO HB3 H 0.826 0.020 2 703 62 62 PRO CG C 27.774 0.400 1 704 62 62 PRO HG2 H 0.636 0.020 2 705 62 62 PRO HG3 H 0.636 0.020 2 706 62 62 PRO HD2 H 2.471 0.020 2 707 62 62 PRO HD3 H 2.173 0.020 2 708 62 62 PRO C C 177.787 0.400 1 709 63 63 ALA N N 129.142 0.400 1 710 63 63 ALA H H 7.477 0.020 1 711 63 63 ALA CA C 54.472 0.400 1 712 63 63 ALA HA H 2.652 0.020 1 713 63 63 ALA HB H -0.071 0.020 1 714 63 63 ALA CB C 15.666 0.400 1 715 63 63 ALA C C 178.429 0.400 1 716 64 64 ALA N N 113.522 0.400 1 717 64 64 ALA H H 7.867 0.020 1 718 64 64 ALA CA C 52.768 0.400 1 719 64 64 ALA HA H 4.006 0.020 1 720 64 64 ALA HB H 1.173 0.020 1 721 64 64 ALA CB C 17.629 0.400 1 722 64 64 ALA C C 178.097 0.400 1 723 65 65 TYR N N 116.109 0.400 1 724 65 65 TYR H H 7.698 0.020 1 725 65 65 TYR CA C 56.328 0.400 1 726 65 65 TYR HA H 4.758 0.020 1 727 65 65 TYR CB C 37.765 0.400 1 728 65 65 TYR HB2 H 3.384 0.020 2 729 65 65 TYR HB3 H 2.981 0.020 2 730 65 65 TYR CD1 C 130.987 0.400 1 731 65 65 TYR HD1 H 6.754 0.020 1 732 65 65 TYR CE1 C 118.197 0.400 1 733 65 65 TYR HE1 H 6.866 0.020 1 734 65 65 TYR CE2 C 118.197 0.400 1 735 65 65 TYR HE2 H 6.866 0.020 1 736 65 65 TYR CD2 C 130.987 0.400 1 737 65 65 TYR HD2 H 6.754 0.020 1 738 65 65 TYR C C 174.375 0.400 1 739 66 66 VAL N N 111.053 0.400 1 740 66 66 VAL H H 7.415 0.020 1 741 66 66 VAL CA C 58.119 0.400 1 742 66 66 VAL HA H 5.538 0.020 1 743 66 66 VAL CB C 35.809 0.400 1 744 66 66 VAL HB H 1.879 0.020 1 745 66 66 VAL HG1 H 0.724 0.020 2 746 66 66 VAL HG2 H 0.724 0.020 2 747 66 66 VAL CG1 C 22.412 0.400 1 748 66 66 VAL CG2 C 19.237 0.400 1 749 66 66 VAL C C 173.511 0.400 1 750 67 67 LYS N N 118.588 0.400 1 751 67 67 LYS H H 8.631 0.020 1 752 67 67 LYS CA C 54.035 0.400 1 753 67 67 LYS HA H 4.830 0.020 1 754 67 67 LYS CB C 36.779 0.400 1 755 67 67 LYS HB2 H 1.711 0.020 2 756 67 67 LYS HB3 H 1.711 0.020 2 757 67 67 LYS CG C 24.035 0.400 1 758 67 67 LYS HG2 H 1.429 0.020 2 759 67 67 LYS HG3 H 1.373 0.020 2 760 67 67 LYS CD C 29.397 0.400 1 761 67 67 LYS CE C 42.167 0.400 1 762 67 67 LYS HE2 H 2.951 0.020 2 763 67 67 LYS HE3 H 2.951 0.020 2 764 67 67 LYS C C 175.992 0.400 1 765 68 68 LYS N N 125.838 0.400 1 766 68 68 LYS H H 9.227 0.020 1 767 68 68 LYS CA C 58.335 0.400 1 768 68 68 LYS HA H 4.494 0.020 1 769 68 68 LYS CB C 32.893 0.400 1 770 68 68 LYS HB2 H 1.825 0.020 2 771 68 68 LYS HB3 H 1.706 0.020 2 772 68 68 LYS CG C 25.870 0.400 1 773 68 68 LYS HG2 H 1.418 0.020 2 774 68 68 LYS HG3 H 1.418 0.020 2 775 68 68 LYS CD C 29.397 0.400 1 776 68 68 LYS CE C 41.815 0.400 1 777 68 68 LYS HE2 H 3.029 0.020 2 778 68 68 LYS HE3 H 3.029 0.020 2 779 68 68 LYS C C 176.657 0.400 1 780 69 69 LEU N N 125.443 0.400 1 781 69 69 LEU H H 8.449 0.020 1 782 69 69 LEU CA C 54.873 0.400 1 783 69 69 LEU HA H 4.437 0.020 1 784 69 69 LEU CB C 42.345 0.400 1 785 69 69 LEU HB2 H 1.672 0.020 2 786 69 69 LEU HB3 H 1.556 0.020 2 787 69 69 LEU CG C 26.646 0.400 1 788 69 69 LEU HG H 1.237 0.020 1 789 69 69 LEU HD1 H 0.857 0.020 2 790 69 69 LEU HD2 H 0.802 0.020 2 791 69 69 LEU CD1 C 25.446 0.400 1 792 69 69 LEU CD2 C 22.836 0.400 1 793 69 69 LEU C C 176.147 0.400 1 794 70 70 ASP N N 123.995 0.400 1 795 70 70 ASP H H 7.986 0.020 1 796 70 70 ASP CA C 54.044 0.400 1 797 70 70 ASP HA H 4.464 0.020 1 798 70 70 ASP CB C 40.093 0.400 1 799 70 70 ASP HB2 H 2.850 0.020 2 800 70 70 ASP HB3 H 2.850 0.020 2 stop_ save_