data_16622 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Bergerac-SH3: frustation induced by stabilizing the folding nucleus ; _BMRB_accession_number 16622 _BMRB_flat_file_name bmr16622.str _Entry_type original _Submission_date 2009-12-03 _Accession_date 2009-12-03 _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 Khristoforov Vladimir S. . 2 Prokhorov Dmitry A. . 3 Timchenko Maria A. . 4 Kudrevatykh Yuri A. . 5 Gushchina Lyubov V. . 6 Filimonov Vladimir V. . 7 Kutyshenko Viktor P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 423 "13C chemical shifts" 322 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure and dynamics of the chimeric protein SH3-F2' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21290828 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kutyshenko V. P. . 2 Gushchina L. V. . 3 Khristoforov V. S. . 4 Prokhorov D. A. . 5 Timchenko M. A. . 6 Kudrevatykh Iu. A. . 7 Fediukina D. V. . 8 Filimonov V. V. . stop_ _Journal_abbreviation 'Mol. Biol. (Mosk).' _Journal_volume 44 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1064 _Page_last 1074 _Year 2010 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_citations _Saveframe_category 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_name_full 'Journal of molecular biology' _Journal_volume 311 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 357 _Page_last 371 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SH3 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 monomer' $SHA-D stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'signal transduction' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SHA-D _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SHA-D _Molecular_mass 8124.332 _Mol_thiol_state 'not present' loop_ _Biological_function 'signal transduction' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; MDETGKELVLALYDYQEKSP REVTMKKGDILTLLNSTNKD WWKVEVKATANDKTYERQGF 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 ASP 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 98.57 98.57 5.09e-41 PDB 2KR3 "Solution Structure Of Sha-D" 100.00 70 100.00 100.00 4.97e-42 PDB 2RMO "Solution Structure Of Alpha-Spectrin_sh3-Bergerac From Chicken" 100.00 70 98.57 98.57 5.09e-41 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 8.52e-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 _Strain _Gene_mnemonic $SHA-D chicken 9031 Eukaryota Metazoa Gallus gallus BL21DE3 sha-d 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 $SHA-D 'recombinant technology' . Escherichia coli . pBAT-4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM sodium acetate pH=3.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SHA-D 1,5 mM '[U-98% 13C; U-98% 15N]' 'sodium acetate' 20 mM '[U-99% 2H]' 'sodium azide' 0.03 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Bruker Biospin' . . 'Cornilescu, Delaglio and Bax' . . 'Guntert, Mumenthaler and Wuthrich' . . 'Keller and Wuthrich' . . 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' collection 'data analysis' 'dihedral angle prediction' processing 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(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 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $xwinnmr stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CC(CO)NH' '3D HCCH-TOCSY-ali' '3D HCCH-TOCSY-aro' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY-ali' '3D 1H-13C NOESY-aro' '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 'SH3 monomer' _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 HA H 4.148 0.020 1 2 1 1 MET HB2 H 2.146 0.020 2 3 1 1 MET HB3 H 2.146 0.020 2 4 1 1 MET HG2 H 2.566 0.020 2 5 1 1 MET HG3 H 2.566 0.020 2 6 1 1 MET C C 171.891 0.400 1 7 1 1 MET CA C 55.112 0.400 1 8 1 1 MET CB C 32.584 0.400 1 9 1 1 MET CG C 30.578 0.400 1 10 2 2 ASP H H 8.844 0.020 1 11 2 2 ASP HA H 4.687 0.020 1 12 2 2 ASP HB2 H 2.795 0.020 2 13 2 2 ASP HB3 H 2.696 0.020 2 14 2 2 ASP C C 175.574 0.400 1 15 2 2 ASP CA C 54.239 0.400 1 16 2 2 ASP CB C 40.012 0.400 1 17 2 2 ASP N N 123.344 0.400 1 18 3 3 GLU H H 8.653 0.020 1 19 3 3 GLU HA H 4.426 0.020 1 20 3 3 GLU HB2 H 1.942 0.020 2 21 3 3 GLU HB3 H 2.160 0.020 2 22 3 3 GLU HG2 H 2.404 0.020 2 23 3 3 GLU HG3 H 2.404 0.020 2 24 3 3 GLU C C 176.398 0.400 1 25 3 3 GLU CA C 56.162 0.400 1 26 3 3 GLU CB C 28.669 0.400 1 27 3 3 GLU CG C 34.618 0.400 1 28 3 3 GLU N N 121.905 0.400 1 29 4 4 THR H H 8.272 0.020 1 30 4 4 THR HA H 4.266 0.020 1 31 4 4 THR HB H 4.242 0.020 1 32 4 4 THR HG2 H 1.199 0.020 1 33 4 4 THR C C 175.314 0.400 1 34 4 4 THR CA C 62.571 0.400 1 35 4 4 THR CB C 69.672 0.400 1 36 4 4 THR CG2 C 21.284 0.400 1 37 4 4 THR N N 114.687 0.400 1 38 5 5 GLY H H 8.437 0.020 1 39 5 5 GLY HA2 H 3.955 0.020 2 40 5 5 GLY HA3 H 3.955 0.020 2 41 5 5 GLY C C 173.711 0.400 1 42 5 5 GLY CA C 45.302 0.400 1 43 5 5 GLY N N 111.411 0.400 1 44 6 6 LYS H H 8.028 0.020 1 45 6 6 LYS HA H 4.388 0.020 1 46 6 6 LYS HB2 H 1.733 0.020 2 47 6 6 LYS HB3 H 1.733 0.020 2 48 6 6 LYS HD2 H 1.617 0.020 2 49 6 6 LYS HD3 H 1.617 0.020 2 50 6 6 LYS HE2 H 2.984 0.020 2 51 6 6 LYS HE3 H 2.984 0.020 2 52 6 6 LYS HG2 H 1.428 0.020 2 53 6 6 LYS HG3 H 1.428 0.020 2 54 6 6 LYS C C 176.116 0.400 1 55 6 6 LYS CA C 55.401 0.400 1 56 6 6 LYS CB C 33.440 0.400 1 57 6 6 LYS CD C 28.762 0.400 1 58 6 6 LYS CE C 41.786 0.400 1 59 6 6 LYS CG C 24.283 0.400 1 60 6 6 LYS N N 119.885 0.400 1 61 7 7 GLU H H 8.590 0.020 1 62 7 7 GLU HA H 4.477 0.020 1 63 7 7 GLU HB2 H 1.974 0.020 2 64 7 7 GLU HB3 H 1.974 0.020 2 65 7 7 GLU HG2 H 2.402 0.020 2 66 7 7 GLU HG3 H 2.402 0.020 2 67 7 7 GLU C C 174.123 0.400 1 68 7 7 GLU CA C 55.404 0.400 1 69 7 7 GLU CB C 29.960 0.400 1 70 7 7 GLU CG C 33.910 0.400 1 71 7 7 GLU N N 122.407 0.400 1 72 8 8 LEU H H 8.373 0.020 1 73 8 8 LEU HA H 5.382 0.020 1 74 8 8 LEU HB2 H 1.681 0.020 2 75 8 8 LEU HB3 H 1.339 0.020 2 76 8 8 LEU HD1 H 0.835 0.020 2 77 8 8 LEU HD2 H 0.760 0.020 2 78 8 8 LEU HG H 1.607 0.020 1 79 8 8 LEU C C 177.416 0.400 1 80 8 8 LEU CA C 53.132 0.400 1 81 8 8 LEU CB C 45.097 0.400 1 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 CG C 26.032 0.400 1 85 8 8 LEU N N 122.982 0.400 1 86 9 9 VAL H H 9.133 0.020 1 87 9 9 VAL HA H 5.218 0.020 1 88 9 9 VAL HB H 1.995 0.020 1 89 9 9 VAL HG1 H 1.026 0.020 2 90 9 9 VAL HG2 H 0.803 0.020 2 91 9 9 VAL C C 172.454 0.400 1 92 9 9 VAL CA C 57.754 0.400 1 93 9 9 VAL CB C 35.864 0.400 1 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 N N 111.825 0.400 1 97 10 10 LEU H H 8.985 0.020 1 98 10 10 LEU HA H 5.108 0.020 1 99 10 10 LEU HB2 H 1.714 0.020 2 100 10 10 LEU HB3 H 1.378 0.020 2 101 10 10 LEU HD1 H 0.842 0.020 2 102 10 10 LEU HD2 H 0.803 0.020 2 103 10 10 LEU HG H 1.250 0.020 1 104 10 10 LEU C C 176.593 0.400 1 105 10 10 LEU CA C 52.296 0.400 1 106 10 10 LEU CB C 46.510 0.400 1 107 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 CG C 26.819 0.400 1 110 10 10 LEU N N 123.468 0.400 1 111 11 11 ALA H H 9.153 0.020 1 112 11 11 ALA HA H 4.605 0.020 1 113 11 11 ALA HB H 1.663 0.020 1 114 11 11 ALA C C 178.348 0.400 1 115 11 11 ALA CA C 52.261 0.400 1 116 11 11 ALA CB C 19.163 0.400 1 117 11 11 ALA N N 127.224 0.400 1 118 12 12 LEU H H 9.254 0.020 1 119 12 12 LEU HA H 3.884 0.020 1 120 12 12 LEU HB2 H 1.148 0.020 2 121 12 12 LEU HB3 H 0.678 0.020 2 122 12 12 LEU HD1 H 0.609 0.020 2 123 12 12 LEU HD2 H 0.609 0.020 2 124 12 12 LEU HG H 1.367 0.020 1 125 12 12 LEU C C 175.011 0.400 1 126 12 12 LEU CA C 55.585 0.400 1 127 12 12 LEU CB C 42.835 0.400 1 128 12 12 LEU CD1 C 24.683 0.400 1 129 12 12 LEU CD2 C 21.292 0.400 1 130 12 12 LEU CG C 26.222 0.400 1 131 12 12 LEU N N 127.758 0.400 1 132 13 13 TYR H H 7.118 0.020 1 133 13 13 TYR HA H 4.610 0.020 1 134 13 13 TYR HB2 H 3.071 0.020 2 135 13 13 TYR HB3 H 2.101 0.020 2 136 13 13 TYR HD1 H 6.665 0.020 1 137 13 13 TYR HD2 H 6.665 0.020 1 138 13 13 TYR HE1 H 6.612 0.020 1 139 13 13 TYR HE2 H 6.612 0.020 1 140 13 13 TYR C C 173.754 0.400 1 141 13 13 TYR CA C 57.326 0.400 1 142 13 13 TYR CB C 42.760 0.400 1 143 13 13 TYR CD1 C 133.652 0.400 1 144 13 13 TYR CD2 C 133.691 0.400 1 145 13 13 TYR CE1 C 117.223 0.400 1 146 13 13 TYR CE2 C 117.223 0.400 1 147 13 13 TYR N N 111.637 0.400 1 148 14 14 ASP H H 8.370 0.020 1 149 14 14 ASP HA H 4.613 0.020 1 150 14 14 ASP HB2 H 2.878 0.020 2 151 14 14 ASP HB3 H 2.627 0.020 2 152 14 14 ASP C C 176.008 0.400 1 153 14 14 ASP CA C 54.165 0.400 1 154 14 14 ASP CB C 40.993 0.400 1 155 14 14 ASP N N 117.669 0.400 1 156 15 15 TYR H H 8.739 0.020 1 157 15 15 TYR HA H 4.644 0.020 1 158 15 15 TYR HB2 H 2.998 0.020 2 159 15 15 TYR HB3 H 2.826 0.020 2 160 15 15 TYR HD1 H 7.306 0.020 1 161 15 15 TYR HD2 H 7.306 0.020 1 162 15 15 TYR HE1 H 6.986 0.020 1 163 15 15 TYR HE2 H 6.986 0.020 1 164 15 15 TYR C C 172.844 0.400 1 165 15 15 TYR CA C 59.526 0.400 1 166 15 15 TYR CB C 43.400 0.400 1 167 15 15 TYR CD1 C 133.126 0.400 1 168 15 15 TYR CD2 C 133.126 0.400 1 169 15 15 TYR CE1 C 118.046 0.400 1 170 15 15 TYR CE2 C 118.080 0.400 1 171 15 15 TYR N N 120.309 0.400 1 172 16 16 GLN H H 7.575 0.020 1 173 16 16 GLN HA H 4.482 0.020 1 174 16 16 GLN HB2 H 1.667 0.020 2 175 16 16 GLN HB3 H 1.667 0.020 2 176 16 16 GLN HE21 H 7.498 0.020 2 177 16 16 GLN HE22 H 6.822 0.020 2 178 16 16 GLN HG2 H 2.247 0.020 2 179 16 16 GLN HG3 H 2.247 0.020 2 180 16 16 GLN C C 174.014 0.400 1 181 16 16 GLN CA C 53.534 0.400 1 182 16 16 GLN CB C 29.100 0.400 1 183 16 16 GLN CG C 33.489 0.400 1 184 16 16 GLN N N 127.113 0.400 1 185 16 16 GLN NE2 N 112.066 0.400 1 186 17 17 GLU H H 8.012 0.020 1 187 17 17 GLU HA H 4.430 0.020 1 188 17 17 GLU HB2 H 2.150 0.020 2 189 17 17 GLU HB3 H 2.150 0.020 2 190 17 17 GLU HG2 H 2.335 0.020 2 191 17 17 GLU HG3 H 2.335 0.020 2 192 17 17 GLU C C 176.008 0.400 1 193 17 17 GLU CA C 55.792 0.400 1 194 17 17 GLU CB C 28.590 0.400 1 195 17 17 GLU CG C 33.867 0.400 1 196 17 17 GLU N N 122.998 0.400 1 197 18 18 LYS H H 8.727 0.020 1 198 18 18 LYS HA H 4.253 0.020 1 199 18 18 LYS HB2 H 1.825 0.020 2 200 18 18 LYS HB3 H 1.825 0.020 2 201 18 18 LYS HD2 H 1.690 0.020 2 202 18 18 LYS HD3 H 1.690 0.020 2 203 18 18 LYS HE2 H 2.985 0.020 2 204 18 18 LYS HE3 H 2.985 0.020 2 205 18 18 LYS HG2 H 1.439 0.020 2 206 18 18 LYS HG3 H 1.439 0.020 2 207 18 18 LYS C C 176.203 0.400 1 208 18 18 LYS CA C 57.309 0.400 1 209 18 18 LYS CB C 33.328 0.400 1 210 18 18 LYS CD C 28.816 0.400 1 211 18 18 LYS CE C 42.215 0.400 1 212 18 18 LYS CG C 24.247 0.400 1 213 18 18 LYS N N 120.770 0.400 1 214 19 19 SER H H 7.674 0.020 1 215 19 19 SER HA H 4.863 0.020 1 216 19 19 SER HB2 H 4.080 0.020 2 217 19 19 SER HB3 H 3.701 0.020 2 218 19 19 SER CA C 57.036 0.400 1 219 19 19 SER CB C 64.212 0.400 1 220 19 19 SER N N 115.247 0.400 1 221 20 20 PRO HA H 4.514 0.020 1 222 20 20 PRO HB2 H 2.451 0.020 2 223 20 20 PRO HB3 H 2.451 0.020 2 224 20 20 PRO HD2 H 3.875 0.020 2 225 20 20 PRO HD3 H 3.761 0.020 2 226 20 20 PRO HG2 H 2.062 0.020 2 227 20 20 PRO HG3 H 1.967 0.020 2 228 20 20 PRO C C 176.745 0.400 1 229 20 20 PRO CA C 64.803 0.400 1 230 20 20 PRO CB C 31.894 0.400 1 231 20 20 PRO CD C 51.147 0.400 1 232 20 20 PRO CG C 27.351 0.400 1 233 21 21 ARG H H 7.706 0.020 1 234 21 21 ARG HA H 4.572 0.020 1 235 21 21 ARG HB2 H 1.903 0.020 2 236 21 21 ARG HB3 H 1.903 0.020 2 237 21 21 ARG HD2 H 3.005 0.020 2 238 21 21 ARG HD3 H 3.005 0.020 2 239 21 21 ARG HG2 H 1.631 0.020 2 240 21 21 ARG HG3 H 1.631 0.020 2 241 21 21 ARG C C 176.506 0.400 1 242 21 21 ARG CA C 56.262 0.400 1 243 21 21 ARG CB C 30.299 0.400 1 244 21 21 ARG CD C 43.367 0.400 1 245 21 21 ARG CG C 26.998 0.400 1 246 21 21 ARG N N 113.730 0.400 1 247 22 22 GLU H H 7.848 0.020 1 248 22 22 GLU HA H 5.497 0.020 1 249 22 22 GLU HB2 H 2.237 0.020 2 250 22 22 GLU HB3 H 2.237 0.020 2 251 22 22 GLU HG2 H 2.708 0.020 2 252 22 22 GLU HG3 H 2.708 0.020 2 253 22 22 GLU C C 174.578 0.400 1 254 22 22 GLU CA C 55.109 0.400 1 255 22 22 GLU CB C 33.249 0.400 1 256 22 22 GLU CG C 36.174 0.400 1 257 22 22 GLU N N 121.238 0.400 1 258 23 23 VAL H H 7.431 0.020 1 259 23 23 VAL HA H 4.519 0.020 1 260 23 23 VAL HB H 1.796 0.020 1 261 23 23 VAL HG1 H 0.612 0.020 2 262 23 23 VAL HG2 H 0.612 0.020 2 263 23 23 VAL C C 172.606 0.400 1 264 23 23 VAL CA C 59.601 0.400 1 265 23 23 VAL CB C 34.667 0.400 1 266 23 23 VAL CG1 C 21.284 0.400 1 267 23 23 VAL CG2 C 20.158 0.400 1 268 23 23 VAL N N 113.671 0.400 1 269 24 24 THR H H 7.433 0.020 1 270 24 24 THR HA H 5.069 0.020 1 271 24 24 THR HB H 3.994 0.020 1 272 24 24 THR HG2 H 1.333 0.020 1 273 24 24 THR C C 174.404 0.400 1 274 24 24 THR CA C 61.597 0.400 1 275 24 24 THR CB C 71.005 0.400 1 276 24 24 THR CG2 C 21.443 0.400 1 277 24 24 THR N N 118.760 0.400 1 278 25 25 MET H H 9.543 0.020 1 279 25 25 MET HA H 4.900 0.020 1 280 25 25 MET HB2 H 2.190 0.020 2 281 25 25 MET HB3 H 1.893 0.020 2 282 25 25 MET HE H 0.770 0.020 1 283 25 25 MET C C 173.971 0.400 1 284 25 25 MET CA C 54.533 0.400 1 285 25 25 MET CB C 36.287 0.400 1 286 25 25 MET CG C 31.443 0.400 1 287 25 25 MET N N 122.048 0.400 1 288 26 26 LYS H H 8.745 0.020 1 289 26 26 LYS HA H 4.870 0.020 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 HE2 H 2.983 0.020 2 293 26 26 LYS HE3 H 2.983 0.020 2 294 26 26 LYS HG2 H 1.437 0.020 2 295 26 26 LYS HG3 H 1.437 0.020 2 296 26 26 LYS C C 174.989 0.400 1 297 26 26 LYS CA C 53.476 0.400 1 298 26 26 LYS CB C 34.240 0.400 1 299 26 26 LYS CD C 28.480 0.400 1 300 26 26 LYS CE C 41.885 0.400 1 301 26 26 LYS CG C 24.035 0.400 1 302 26 26 LYS N N 124.243 0.400 1 303 27 27 LYS H H 8.970 0.020 1 304 27 27 LYS HA H 4.663 0.020 1 305 27 27 LYS HB2 H 1.800 0.020 2 306 27 27 LYS HB3 H 1.800 0.020 2 307 27 27 LYS HD2 H 1.627 0.020 2 308 27 27 LYS HD3 H 1.627 0.020 2 309 27 27 LYS HE2 H 2.987 0.020 2 310 27 27 LYS HE3 H 2.987 0.020 2 311 27 27 LYS HG2 H 1.432 0.020 2 312 27 27 LYS HG3 H 1.432 0.020 2 313 27 27 LYS C C 177.286 0.400 1 314 27 27 LYS CA C 58.716 0.400 1 315 27 27 LYS CB C 32.202 0.400 1 316 27 27 LYS CD C 28.584 0.400 1 317 27 27 LYS CE C 42.097 0.400 1 318 27 27 LYS CG C 24.176 0.400 1 319 27 27 LYS N N 122.617 0.400 1 320 28 28 GLY H H 8.889 0.020 1 321 28 28 GLY HA2 H 3.523 0.020 2 322 28 28 GLY HA3 H 4.469 0.020 2 323 28 28 GLY C C 174.101 0.400 1 324 28 28 GLY CA C 44.636 0.400 1 325 28 28 GLY N N 115.727 0.400 1 326 29 29 ASP H H 8.503 0.020 1 327 29 29 ASP HA H 4.520 0.020 1 328 29 29 ASP HB2 H 2.872 0.020 2 329 29 29 ASP HB3 H 2.637 0.020 2 330 29 29 ASP C C 174.296 0.400 1 331 29 29 ASP CA C 55.282 0.400 1 332 29 29 ASP CB C 41.075 0.400 1 333 29 29 ASP N N 122.086 0.400 1 334 30 30 ILE H H 8.225 0.020 1 335 30 30 ILE HA H 5.019 0.020 1 336 30 30 ILE HB H 1.781 0.020 1 337 30 30 ILE HG12 H 1.107 0.020 2 338 30 30 ILE HG13 H 1.676 0.020 2 339 30 30 ILE HG2 H 0.882 0.020 1 340 30 30 ILE C C 176.354 0.400 1 341 30 30 ILE CA C 60.450 0.400 1 342 30 30 ILE CB C 38.114 0.400 1 343 30 30 ILE CG1 C 27.572 0.400 1 344 30 30 ILE CG2 C 18.603 0.400 1 345 30 30 ILE N N 120.590 0.400 1 346 31 31 LEU H H 9.346 0.020 1 347 31 31 LEU HA H 4.993 0.020 1 348 31 31 LEU HB2 H 1.657 0.020 2 349 31 31 LEU HB3 H 1.433 0.020 2 350 31 31 LEU HD1 H 0.890 0.020 2 351 31 31 LEU HD2 H 0.890 0.020 2 352 31 31 LEU C C 175.661 0.400 1 353 31 31 LEU CA C 53.535 0.400 1 354 31 31 LEU CB C 44.108 0.400 1 355 31 31 LEU CD1 C 26.575 0.400 1 356 31 31 LEU CG C 27.845 0.400 1 357 31 31 LEU N N 128.181 0.400 1 358 32 32 THR H H 8.241 0.020 1 359 32 32 THR HA H 4.622 0.020 1 360 32 32 THR HB H 4.009 0.020 1 361 32 32 THR HG2 H 1.121 0.020 1 362 32 32 THR C C 173.733 0.400 1 363 32 32 THR CA C 63.086 0.400 1 364 32 32 THR CB C 69.867 0.400 1 365 32 32 THR CG2 C 21.919 0.400 1 366 32 32 THR N N 117.181 0.400 1 367 33 33 LEU H H 9.052 0.020 1 368 33 33 LEU HA H 4.308 0.020 1 369 33 33 LEU HB2 H 1.804 0.020 2 370 33 33 LEU HB3 H 1.804 0.020 2 371 33 33 LEU HD1 H 0.376 0.020 2 372 33 33 LEU HD2 H 0.376 0.020 2 373 33 33 LEU HG H 1.149 0.020 1 374 33 33 LEU C C 174.621 0.400 1 375 33 33 LEU CA C 55.029 0.400 1 376 33 33 LEU CB C 42.868 0.400 1 377 33 33 LEU CD1 C 25.164 0.400 1 378 33 33 LEU CD2 C 25.148 0.400 1 379 33 33 LEU CG C 26.434 0.400 1 380 33 33 LEU N N 129.212 0.400 1 381 34 34 LEU H H 9.054 0.020 1 382 34 34 LEU HA H 4.517 0.020 1 383 34 34 LEU HB2 H 1.413 0.020 2 384 34 34 LEU HB3 H 1.146 0.020 2 385 34 34 LEU HD1 H 0.707 0.020 2 386 34 34 LEU HD2 H 0.668 0.020 2 387 34 34 LEU C C 177.568 0.400 1 388 34 34 LEU CA C 55.026 0.400 1 389 34 34 LEU CB C 42.580 0.400 1 390 34 34 LEU CD1 C 25.587 0.400 1 391 34 34 LEU CD2 C 21.707 0.400 1 392 34 34 LEU CG C 26.646 0.400 1 393 34 34 LEU N N 125.863 0.400 1 394 35 35 ASN H H 7.612 0.020 1 395 35 35 ASN HA H 4.721 0.020 1 396 35 35 ASN HB2 H 2.651 0.020 2 397 35 35 ASN HB3 H 2.651 0.020 2 398 35 35 ASN HD21 H 7.964 0.020 2 399 35 35 ASN HD22 H 7.207 0.020 2 400 35 35 ASN C C 174.404 0.400 1 401 35 35 ASN CA C 54.543 0.400 1 402 35 35 ASN CB C 40.958 0.400 1 403 35 35 ASN N N 114.029 0.400 1 404 35 35 ASN ND2 N 115.030 0.400 1 405 36 36 SER H H 9.163 0.020 1 406 36 36 SER HA H 3.955 0.020 1 407 36 36 SER HB2 H 2.853 0.020 2 408 36 36 SER HB3 H 2.033 0.020 2 409 36 36 SER C C 173.451 0.400 1 410 36 36 SER CA C 56.576 0.400 1 411 36 36 SER CB C 62.046 0.400 1 412 36 36 SER N N 123.552 0.400 1 413 37 37 THR H H 8.187 0.020 1 414 37 37 THR HA H 3.976 0.020 1 415 37 37 THR HB H 3.982 0.020 1 416 37 37 THR HG2 H 1.195 0.020 1 417 37 37 THR C C 175.314 0.400 1 418 37 37 THR CA C 65.424 0.400 1 419 37 37 THR CB C 69.653 0.400 1 420 37 37 THR CG2 C 21.636 0.400 1 421 37 37 THR N N 115.202 0.400 1 422 38 38 ASN H H 8.690 0.020 1 423 38 38 ASN HA H 4.852 0.020 1 424 38 38 ASN HB2 H 3.721 0.020 2 425 38 38 ASN HB3 H 2.900 0.020 2 426 38 38 ASN HD21 H 7.953 0.020 2 427 38 38 ASN HD22 H 7.320 0.020 2 428 38 38 ASN C C 174.664 0.400 1 429 38 38 ASN CA C 53.403 0.400 1 430 38 38 ASN CB C 40.444 0.400 1 431 38 38 ASN N N 122.494 0.400 1 432 38 38 ASN ND2 N 114.294 0.400 1 433 39 39 LYS H H 8.510 0.020 1 434 39 39 LYS HA H 4.247 0.020 1 435 39 39 LYS HB2 H 1.813 0.020 2 436 39 39 LYS HB3 H 1.813 0.020 2 437 39 39 LYS HE2 H 3.050 0.020 2 438 39 39 LYS HE3 H 3.050 0.020 2 439 39 39 LYS HG2 H 1.431 0.020 2 440 39 39 LYS HG3 H 1.431 0.020 2 441 39 39 LYS C C 176.398 0.400 1 442 39 39 LYS CA C 58.215 0.400 1 443 39 39 LYS CB C 32.520 0.400 1 444 39 39 LYS CD C 29.044 0.400 1 445 39 39 LYS CE C 42.097 0.400 1 446 39 39 LYS CG C 23.965 0.400 1 447 39 39 LYS N N 120.915 0.400 1 448 40 40 ASP H H 8.228 0.020 1 449 40 40 ASP HA H 4.553 0.020 1 450 40 40 ASP HB2 H 2.675 0.020 2 451 40 40 ASP HB3 H 2.299 0.020 2 452 40 40 ASP C C 176.788 0.400 1 453 40 40 ASP CA C 54.978 0.400 1 454 40 40 ASP CB C 42.620 0.400 1 455 40 40 ASP N N 114.387 0.400 1 456 41 41 TRP H H 8.202 0.020 1 457 41 41 TRP HA H 5.074 0.020 1 458 41 41 TRP HB2 H 2.803 0.020 2 459 41 41 TRP HB3 H 2.950 0.020 2 460 41 41 TRP HD1 H 7.083 0.020 1 461 41 41 TRP HE1 H 10.088 0.020 1 462 41 41 TRP HE3 H 7.084 0.020 1 463 41 41 TRP HH2 H 7.222 0.020 1 464 41 41 TRP HZ2 H 7.384 0.020 1 465 41 41 TRP HZ3 H 6.612 0.020 1 466 41 41 TRP C C 174.274 0.400 1 467 41 41 TRP CA C 55.758 0.400 1 468 41 41 TRP CB C 32.019 0.400 1 469 41 41 TRP CD1 C 127.653 0.400 1 470 41 41 TRP CE3 C 120.323 0.400 1 471 41 41 TRP CH2 C 125.357 0.400 1 472 41 41 TRP CZ2 C 114.278 0.400 1 473 41 41 TRP CZ3 C 120.537 0.400 1 474 41 41 TRP N N 122.746 0.400 1 475 41 41 TRP NE1 N 128.905 0.400 1 476 42 42 TRP H H 9.377 0.020 1 477 42 42 TRP HA H 5.513 0.020 1 478 42 42 TRP HB2 H 2.983 0.020 2 479 42 42 TRP HB3 H 2.796 0.020 2 480 42 42 TRP HD1 H 7.535 0.020 1 481 42 42 TRP HE1 H 9.305 0.020 1 482 42 42 TRP HE3 H 7.082 0.020 1 483 42 42 TRP HH2 H 7.212 0.020 1 484 42 42 TRP HZ2 H 7.538 0.020 1 485 42 42 TRP HZ3 H 6.697 0.020 1 486 42 42 TRP C C 174.253 0.400 1 487 42 42 TRP CA C 53.899 0.400 1 488 42 42 TRP CB C 31.447 0.400 1 489 42 42 TRP CD1 C 125.082 0.400 1 490 42 42 TRP CE3 C 119.289 0.400 1 491 42 42 TRP CH2 C 124.317 0.400 1 492 42 42 TRP CZ2 C 114.273 0.400 1 493 42 42 TRP CZ3 C 120.571 0.400 1 494 42 42 TRP N N 124.907 0.400 1 495 42 42 TRP NE1 N 129.330 0.400 1 496 43 43 LYS H H 8.892 0.020 1 497 43 43 LYS HA H 4.394 0.020 1 498 43 43 LYS HB2 H 1.855 0.020 2 499 43 43 LYS HB3 H 1.855 0.020 2 500 43 43 LYS HD2 H 1.687 0.020 2 501 43 43 LYS HD3 H 1.687 0.020 2 502 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 HG2 H 1.429 0.020 2 505 43 43 LYS HG3 H 1.429 0.020 2 506 43 43 LYS C C 175.488 0.400 1 507 43 43 LYS CA C 55.378 0.400 1 508 43 43 LYS CB C 34.366 0.400 1 509 43 43 LYS CD C 28.764 0.400 1 510 43 43 LYS CE C 41.885 0.400 1 511 43 43 LYS CG C 24.187 0.400 1 512 43 43 LYS N N 124.120 0.400 1 513 44 44 VAL H H 9.420 0.020 1 514 44 44 VAL HA H 5.375 0.020 1 515 44 44 VAL HB H 2.130 0.020 1 516 44 44 VAL HG1 H 0.832 0.020 2 517 44 44 VAL HG2 H 0.832 0.020 2 518 44 44 VAL C C 173.386 0.400 1 519 44 44 VAL CA C 58.825 0.400 1 520 44 44 VAL CB C 36.482 0.400 1 521 44 44 VAL CG1 C 21.064 0.400 1 522 44 44 VAL CG2 C 18.466 0.400 1 523 44 44 VAL N N 121.954 0.400 1 524 45 45 GLU H H 8.737 0.020 1 525 45 45 GLU HA H 5.398 0.020 1 526 45 45 GLU HB2 H 1.979 0.020 2 527 45 45 GLU HB3 H 1.865 0.020 2 528 45 45 GLU HG2 H 2.200 0.020 2 529 45 45 GLU HG3 H 2.200 0.020 2 530 45 45 GLU C C 174.708 0.400 1 531 45 45 GLU CA C 53.896 0.400 1 532 45 45 GLU CB C 32.625 0.400 1 533 45 45 GLU CG C 35.878 0.400 1 534 45 45 GLU N N 118.030 0.400 1 535 46 46 VAL H H 8.989 0.020 1 536 46 46 VAL HA H 4.578 0.020 1 537 46 46 VAL HB H 2.070 0.020 1 538 46 46 VAL HG1 H 0.981 0.020 2 539 46 46 VAL HG2 H 0.981 0.020 2 540 46 46 VAL C C 173.884 0.400 1 541 46 46 VAL CA C 60.118 0.400 1 542 46 46 VAL CB C 34.850 0.400 1 543 46 46 VAL CG1 C 20.297 0.400 1 544 46 46 VAL N N 123.623 0.400 1 545 47 47 LYS H H 8.498 0.020 1 546 47 47 LYS HA H 4.674 0.020 1 547 47 47 LYS HB2 H 1.731 0.020 2 548 47 47 LYS HB3 H 1.615 0.020 2 549 47 47 LYS HE2 H 2.969 0.020 2 550 47 47 LYS HE3 H 2.969 0.020 2 551 47 47 LYS HG2 H 1.408 0.020 2 552 47 47 LYS HG3 H 1.303 0.020 2 553 47 47 LYS C C 175.553 0.400 1 554 47 47 LYS CA C 56.272 0.400 1 555 47 47 LYS CB C 33.450 0.400 1 556 47 47 LYS CD C 29.115 0.400 1 557 47 47 LYS CE C 41.746 0.400 1 558 47 47 LYS CG C 24.882 0.400 1 559 47 47 LYS N N 125.547 0.400 1 560 48 48 ALA H H 8.732 0.020 1 561 48 48 ALA HA H 4.585 0.020 1 562 48 48 ALA HB H 1.140 0.020 1 563 48 48 ALA C C 175.791 0.400 1 564 48 48 ALA CA C 51.238 0.400 1 565 48 48 ALA CB C 21.301 0.400 1 566 48 48 ALA N N 128.412 0.400 1 567 49 49 THR H H 8.307 0.020 1 568 49 49 THR HA H 5.031 0.020 1 569 49 49 THR HB H 3.997 0.020 1 570 49 49 THR HG2 H 1.074 0.020 1 571 49 49 THR C C 174.339 0.400 1 572 49 49 THR CA C 60.826 0.400 1 573 49 49 THR CB C 71.045 0.400 1 574 49 49 THR CG2 C 21.059 0.400 1 575 49 49 THR N N 113.499 0.400 1 576 50 50 ALA H H 8.762 0.020 1 577 50 50 ALA HA H 4.514 0.020 1 578 50 50 ALA HB H 1.373 0.020 1 579 50 50 ALA C C 177.395 0.400 1 580 50 50 ALA CA C 52.477 0.400 1 581 50 50 ALA CB C 20.421 0.400 1 582 50 50 ALA N N 126.864 0.400 1 583 51 51 ASN H H 9.178 0.020 1 584 51 51 ASN HA H 4.395 0.020 1 585 51 51 ASN HB2 H 2.943 0.020 2 586 51 51 ASN HB3 H 2.764 0.020 2 587 51 51 ASN HD21 H 7.598 0.020 2 588 51 51 ASN HD22 H 6.938 0.020 2 589 51 51 ASN C C 174.404 0.400 1 590 51 51 ASN CA C 54.705 0.400 1 591 51 51 ASN CB C 37.413 0.400 1 592 51 51 ASN N N 120.276 0.400 1 593 51 51 ASN ND2 N 113.130 0.400 1 594 52 52 ASP H H 8.624 0.020 1 595 52 52 ASP HA H 4.327 0.020 1 596 52 52 ASP HB2 H 2.999 0.020 2 597 52 52 ASP HB3 H 2.879 0.020 2 598 52 52 ASP C C 173.711 0.400 1 599 52 52 ASP CA C 54.643 0.400 1 600 52 52 ASP CB C 38.237 0.400 1 601 52 52 ASP N N 112.978 0.400 1 602 53 53 LYS H H 8.029 0.020 1 603 53 53 LYS HA H 4.598 0.020 1 604 53 53 LYS HB2 H 1.823 0.020 2 605 53 53 LYS HB3 H 1.823 0.020 2 606 53 53 LYS HD2 H 1.611 0.020 2 607 53 53 LYS HD3 H 1.611 0.020 2 608 53 53 LYS HE2 H 2.997 0.020 2 609 53 53 LYS HE3 H 2.997 0.020 2 610 53 53 LYS HG2 H 1.434 0.020 2 611 53 53 LYS HG3 H 1.434 0.020 2 612 53 53 LYS C C 175.618 0.400 1 613 53 53 LYS CA C 55.247 0.400 1 614 53 53 LYS CB C 34.223 0.400 1 615 53 53 LYS CD C 28.692 0.400 1 616 53 53 LYS CE C 42.238 0.400 1 617 53 53 LYS CG C 24.317 0.400 1 618 53 53 LYS N N 120.105 0.400 1 619 54 54 THR H H 8.336 0.020 1 620 54 54 THR HA H 4.927 0.020 1 621 54 54 THR HB H 3.996 0.020 1 622 54 54 THR HG2 H 1.131 0.020 1 623 54 54 THR C C 173.819 0.400 1 624 54 54 THR CA C 61.881 0.400 1 625 54 54 THR CB C 70.294 0.400 1 626 54 54 THR CG2 C 21.566 0.400 1 627 54 54 THR N N 116.861 0.400 1 628 55 55 TYR H H 8.860 0.020 1 629 55 55 TYR HA H 4.779 0.020 1 630 55 55 TYR HB2 H 3.004 0.020 2 631 55 55 TYR HB3 H 2.966 0.020 2 632 55 55 TYR HD1 H 7.006 0.020 1 633 55 55 TYR HD2 H 7.006 0.020 1 634 55 55 TYR HE1 H 6.691 0.020 1 635 55 55 TYR HE2 H 6.691 0.020 1 636 55 55 TYR C C 173.494 0.400 1 637 55 55 TYR CA C 56.736 0.400 1 638 55 55 TYR CB C 40.090 0.400 1 639 55 55 TYR CD1 C 133.553 0.400 1 640 55 55 TYR CD2 C 133.588 0.400 1 641 55 55 TYR CE1 C 117.732 0.400 1 642 55 55 TYR CE2 C 117.663 0.400 1 643 55 55 TYR N N 124.150 0.400 1 644 56 56 GLU H H 8.474 0.020 1 645 56 56 GLU HA H 4.922 0.020 1 646 56 56 GLU HB2 H 1.919 0.020 2 647 56 56 GLU HB3 H 1.919 0.020 2 648 56 56 GLU HG3 H 2.326 0.020 2 649 56 56 GLU C C 175.358 0.400 1 650 56 56 GLU CA C 54.886 0.400 1 651 56 56 GLU CB C 29.783 0.400 1 652 56 56 GLU CG C 32.896 0.400 1 653 56 56 GLU N N 120.183 0.400 1 654 57 57 ARG H H 8.775 0.020 1 655 57 57 ARG HA H 4.598 0.020 1 656 57 57 ARG HB2 H 1.794 0.020 2 657 57 57 ARG HB3 H 1.794 0.020 2 658 57 57 ARG HG2 H 1.621 0.020 2 659 57 57 ARG HG3 H 1.621 0.020 2 660 57 57 ARG C C 174.361 0.400 1 661 57 57 ARG CA C 55.164 0.400 1 662 57 57 ARG CB C 32.884 0.400 1 663 57 57 ARG CD C 43.578 0.400 1 664 57 57 ARG CG C 27.069 0.400 1 665 57 57 ARG N N 123.527 0.400 1 666 58 58 GLN H H 8.585 0.020 1 667 58 58 GLN HA H 5.561 0.020 1 668 58 58 GLN HB2 H 1.899 0.020 2 669 58 58 GLN HB3 H 1.899 0.020 2 670 58 58 GLN HE21 H 7.368 0.020 2 671 58 58 GLN HE22 H 6.738 0.020 2 672 58 58 GLN HG2 H 2.325 0.020 2 673 58 58 GLN HG3 H 2.194 0.020 2 674 58 58 GLN C C 175.661 0.400 1 675 58 58 GLN CA C 53.394 0.400 1 676 58 58 GLN CB C 31.274 0.400 1 677 58 58 GLN CG C 33.419 0.400 1 678 58 58 GLN N N 119.760 0.400 1 679 58 58 GLN NE2 N 110.498 0.400 1 680 59 59 GLY H H 8.631 0.020 1 681 59 59 GLY HA2 H 3.947 0.020 2 682 59 59 GLY HA3 H 3.947 0.020 2 683 59 59 GLY C C 170.396 0.400 1 684 59 59 GLY CA C 45.583 0.400 1 685 59 59 GLY N N 107.190 0.400 1 686 60 60 PHE H H 9.194 0.020 1 687 60 60 PHE HA H 5.666 0.020 1 688 60 60 PHE HB2 H 3.181 0.020 2 689 60 60 PHE HB3 H 2.616 0.020 2 690 60 60 PHE HD1 H 7.153 0.020 1 691 60 60 PHE HD2 H 7.153 0.020 1 692 60 60 PHE HE1 H 7.431 0.020 1 693 60 60 PHE HE2 H 7.431 0.020 1 694 60 60 PHE HZ H 7.372 0.020 1 695 60 60 PHE C C 175.574 0.400 1 696 60 60 PHE CA C 58.544 0.400 1 697 60 60 PHE CB C 42.423 0.400 1 698 60 60 PHE CD1 C 131.528 0.400 1 699 60 60 PHE CD2 C 131.528 0.400 1 700 60 60 PHE CE1 C 131.562 0.400 1 701 60 60 PHE CE2 C 131.562 0.400 1 702 60 60 PHE CZ C 129.714 0.400 1 703 60 60 PHE N N 119.093 0.400 1 704 61 61 VAL H H 9.095 0.020 1 705 61 61 VAL HA H 4.840 0.020 1 706 61 61 VAL HB H 1.789 0.020 1 707 61 61 VAL HG1 H 1.098 0.020 2 708 61 61 VAL HG2 H 0.683 0.020 2 709 61 61 VAL CA C 57.876 0.400 1 710 61 61 VAL CB C 33.521 0.400 1 711 61 61 VAL CG1 C 22.124 0.400 1 712 61 61 VAL CG2 C 17.355 0.400 1 713 61 61 VAL N N 111.129 0.400 1 714 62 62 PRO HA H 3.577 0.020 1 715 62 62 PRO HB2 H 1.291 0.020 2 716 62 62 PRO HB3 H 0.837 0.020 2 717 62 62 PRO HD2 H 2.503 0.020 2 718 62 62 PRO HD3 H 2.208 0.020 2 719 62 62 PRO HG2 H 0.650 0.020 2 720 62 62 PRO HG3 H 0.650 0.020 2 721 62 62 PRO C C 177.871 0.400 1 722 62 62 PRO CA C 61.852 0.400 1 723 62 62 PRO CB C 29.949 0.400 1 724 62 62 PRO CD C 49.872 0.400 1 725 62 62 PRO CG C 27.774 0.400 1 726 63 63 ALA H H 7.460 0.020 1 727 63 63 ALA HA H 2.658 0.020 1 728 63 63 ALA HB H -0.071 0.020 1 729 63 63 ALA C C 178.478 0.400 1 730 63 63 ALA CA C 54.472 0.400 1 731 63 63 ALA CB C 15.666 0.400 1 732 63 63 ALA N N 129.126 0.400 1 733 64 64 ALA H H 7.852 0.020 1 734 64 64 ALA HA H 4.006 0.020 1 735 64 64 ALA HB H 1.187 0.020 1 736 64 64 ALA C C 178.196 0.400 1 737 64 64 ALA CA C 52.612 0.400 1 738 64 64 ALA CB C 17.681 0.400 1 739 64 64 ALA N N 113.413 0.400 1 740 65 65 TYR H H 7.711 0.020 1 741 65 65 TYR HA H 4.732 0.020 1 742 65 65 TYR HB2 H 3.381 0.020 2 743 65 65 TYR HB3 H 2.990 0.020 2 744 65 65 TYR HD1 H 6.751 0.020 1 745 65 65 TYR HD2 H 6.751 0.020 1 746 65 65 TYR HE1 H 6.873 0.020 1 747 65 65 TYR HE2 H 6.873 0.020 1 748 65 65 TYR C C 174.491 0.400 1 749 65 65 TYR CA C 56.328 0.400 1 750 65 65 TYR CB C 37.765 0.400 1 751 65 65 TYR CD1 C 130.815 0.400 1 752 65 65 TYR CD2 C 130.815 0.400 1 753 65 65 TYR CE1 C 118.094 0.400 1 754 65 65 TYR CE2 C 118.059 0.400 1 755 65 65 TYR N N 116.049 0.400 1 756 66 66 VAL H H 7.419 0.020 1 757 66 66 VAL HA H 5.552 0.020 1 758 66 66 VAL HB H 1.879 0.020 1 759 66 66 VAL HG1 H 0.738 0.020 2 760 66 66 VAL HG2 H 0.738 0.020 2 761 66 66 VAL C C 173.603 0.400 1 762 66 66 VAL CA C 58.119 0.400 1 763 66 66 VAL CB C 35.809 0.400 1 764 66 66 VAL CG1 C 22.412 0.400 1 765 66 66 VAL CG2 C 19.052 0.400 1 766 66 66 VAL N N 110.988 0.400 1 767 67 67 LYS H H 8.631 0.020 1 768 67 67 LYS HA H 4.832 0.020 1 769 67 67 LYS HB2 H 1.732 0.020 2 770 67 67 LYS HB3 H 1.732 0.020 2 771 67 67 LYS HE2 H 2.951 0.020 2 772 67 67 LYS HE3 H 2.951 0.020 2 773 67 67 LYS HG2 H 1.429 0.020 2 774 67 67 LYS HG3 H 1.373 0.020 2 775 67 67 LYS C C 176.116 0.400 1 776 67 67 LYS CA C 54.035 0.400 1 777 67 67 LYS CB C 36.779 0.400 1 778 67 67 LYS CD C 29.397 0.400 1 779 67 67 LYS CE C 42.167 0.400 1 780 67 67 LYS CG C 24.035 0.400 1 781 67 67 LYS N N 118.588 0.400 1 782 68 68 LYS H H 9.242 0.020 1 783 68 68 LYS HA H 4.503 0.020 1 784 68 68 LYS HB2 H 1.825 0.020 2 785 68 68 LYS HB3 H 1.734 0.020 2 786 68 68 LYS HD2 H 1.665 0.020 2 787 68 68 LYS HD3 H 1.665 0.020 2 788 68 68 LYS HE2 H 2.974 0.020 2 789 68 68 LYS HE3 H 2.974 0.020 2 790 68 68 LYS HG2 H 1.363 0.020 2 791 68 68 LYS HG3 H 1.363 0.020 2 792 68 68 LYS C C 176.723 0.400 1 793 68 68 LYS CA C 58.356 0.400 1 794 68 68 LYS CB C 32.893 0.400 1 795 68 68 LYS CD C 29.397 0.400 1 796 68 68 LYS CE C 41.815 0.400 1 797 68 68 LYS CG C 25.870 0.400 1 798 68 68 LYS N N 125.771 0.400 1 799 69 69 LEU H H 8.521 0.020 1 800 69 69 LEU HA H 4.396 0.020 1 801 69 69 LEU HB2 H 1.557 0.020 2 802 69 69 LEU HB3 H 1.557 0.020 2 803 69 69 LEU HD1 H 0.871 0.020 2 804 69 69 LEU HD2 H 0.871 0.020 2 805 69 69 LEU HG H 1.644 0.020 1 806 69 69 LEU C C 176.333 0.400 1 807 69 69 LEU CA C 54.873 0.400 1 808 69 69 LEU CB C 42.403 0.400 1 809 69 69 LEU CD1 C 24.621 0.400 1 810 69 69 LEU CD2 C 22.836 0.400 1 811 69 69 LEU CG C 26.233 0.400 1 812 69 69 LEU N N 125.218 0.400 1 813 70 70 ASP H H 8.016 0.020 1 814 70 70 ASP HA H 4.526 0.020 1 815 70 70 ASP HB2 H 2.936 0.020 2 816 70 70 ASP HB3 H 2.936 0.020 2 817 70 70 ASP CA C 53.457 0.400 1 818 70 70 ASP CB C 39.049 0.400 1 819 70 70 ASP N N 122.739 0.400 1 stop_ save_