data_15349 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of second SH3 domain of adaptor Nck ; _BMRB_accession_number 15349 _BMRB_flat_file_name bmr15349.str _Entry_type original _Submission_date 2007-06-29 _Accession_date 2007-06-29 _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 Hake Michael J. . 2 Choowongkomon Kiattawee . . 3 Carlin Cathleen R. . 4 Sonnichsen Frank D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 348 "13C chemical shifts" 263 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-03 update BMRB 'complete entry citation' 2008-02-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Specificity Determinants of a Novel Nck Interaction with the Juxtamembrane Domain of the Epidermal Growth Factor Receptor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18269246 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hake Michael J. . 2 Choowongkomon Kiattawee . . 3 Kostenko Olga . . 4 Carlin Cathleen R. . 5 Sonnichsen Frank D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3096 _Page_last 3108 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Nck1-2 SH3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Nck1-2 SH3' $Nck1-2 stop_ _System_molecular_weight 6992.865 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Nck1-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nck1-2 _Molecular_mass 6992.865 _Mol_thiol_state 'nearly all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; GSLNMPAYVKFNYMAEREDE LSLIKGTKVIVMEKCSDGWW RGSYNGQVGWFPSNYVTEEG D ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 LEU 4 ASN 5 MET 6 PRO 7 ALA 8 TYR 9 VAL 10 LYS 11 PHE 12 ASN 13 TYR 14 MET 15 ALA 16 GLU 17 ARG 18 GLU 19 ASP 20 GLU 21 LEU 22 SER 23 LEU 24 ILE 25 LYS 26 GLY 27 THR 28 LYS 29 VAL 30 ILE 31 VAL 32 MET 33 GLU 34 LYS 35 CYS 36 SER 37 ASP 38 GLY 39 TRP 40 TRP 41 ARG 42 GLY 43 SER 44 TYR 45 ASN 46 GLY 47 GLN 48 VAL 49 GLY 50 TRP 51 PHE 52 PRO 53 SER 54 ASN 55 TYR 56 VAL 57 THR 58 GLU 59 GLU 60 GLY 61 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 PDB 2CUB "Solution Structure Of The Sh3 Domain Of The Human Cytoplasmic Protein Nck1" 96.72 88 100.00 100.00 1.99e-35 PDB 2JS0 "Solution Structure Of Second Sh3 Domain Of Adaptor Nck" 100.00 61 100.00 100.00 1.24e-36 DBJ BAH13487 "unnamed protein product [Homo sapiens]" 96.72 313 100.00 100.00 9.65e-34 EMBL CAH89589 "hypothetical protein [Pongo abelii]" 96.72 188 100.00 100.00 2.94e-34 REF NP_001124702 "cytoplasmic protein NCK1 [Pongo abelii]" 96.72 313 100.00 100.00 9.65e-34 REF NP_001177725 "cytoplasmic protein NCK1 isoform 2 [Homo sapiens]" 96.72 313 100.00 100.00 9.65e-34 REF XP_003265315 "PREDICTED: cytoplasmic protein NCK1 isoform X2 [Nomascus leucogenys]" 96.72 313 100.00 100.00 9.65e-34 REF XP_003992119 "PREDICTED: cytoplasmic protein NCK1 isoform X2 [Felis catus]" 96.72 313 100.00 100.00 9.25e-34 REF XP_004037761 "PREDICTED: cytoplasmic protein NCK1 isoform 2 [Gorilla gorilla gorilla]" 96.72 313 100.00 100.00 9.65e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Nck1-2 Human 9606 Eukaryota Metazoa Homo sapiens nck1 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 $Nck1-2 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pGEV2 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Nck1-2 . mM 0.5 1.0 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' 'sodium azide' 2 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' DTT 4 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.1 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'water refinement' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 100 20 mM pH 6.1 0.2 pH pressure 1 . atm temperature 310 . 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_ _Software_label $CYANA stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' 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 'Nck1-2 SH3' _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 2 2 SER HA H 4.614 0.020 1 2 2 2 SER HB2 H 3.827 0.020 2 3 2 2 SER HB3 H 3.827 0.020 2 4 2 2 SER C C 174.614 0.400 1 5 2 2 SER CA C 57.795 0.400 1 6 2 2 SER CB C 64.138 0.400 1 7 3 3 LEU H H 8.492 0.020 1 8 3 3 LEU HA H 4.213 0.020 1 9 3 3 LEU HB2 H 1.550 0.020 2 10 3 3 LEU HB3 H 1.404 0.020 2 11 3 3 LEU HD1 H 0.727 0.020 2 12 3 3 LEU HD2 H 0.727 0.020 2 13 3 3 LEU HG H 1.580 0.020 1 14 3 3 LEU C C 176.367 0.400 1 15 3 3 LEU CA C 55.834 0.400 1 16 3 3 LEU CB C 42.486 0.400 1 17 3 3 LEU CD1 C 22.918 0.400 1 18 3 3 LEU CD2 C 22.947 0.400 1 19 3 3 LEU CG C 27.006 0.400 1 20 3 3 LEU N N 124.425 0.400 1 21 4 4 ASN H H 8.173 0.020 1 22 4 4 ASN HA H 4.295 0.020 1 23 4 4 ASN HB2 H 2.831 0.020 2 24 4 4 ASN HB3 H 2.562 0.020 2 25 4 4 ASN HD21 H 7.390 0.020 2 26 4 4 ASN HD22 H 6.685 0.020 2 27 4 4 ASN C C 174.075 0.400 1 28 4 4 ASN CA C 53.579 0.400 1 29 4 4 ASN CB C 38.185 0.400 1 30 4 4 ASN CG C 177.660 0.400 1 31 4 4 ASN N N 117.396 0.400 1 32 4 4 ASN ND2 N 111.920 0.400 1 33 5 5 MET H H 7.973 0.020 1 34 5 5 MET HA H 5.020 0.020 1 35 5 5 MET HB2 H 2.071 0.020 2 36 5 5 MET HB3 H 1.839 0.020 2 37 5 5 MET HG2 H 2.554 0.020 2 38 5 5 MET HG3 H 2.489 0.020 2 39 5 5 MET CA C 52.665 0.400 1 40 5 5 MET CB C 34.910 0.400 1 41 5 5 MET CG C 31.572 0.400 1 42 5 5 MET N N 120.327 0.400 1 43 6 6 PRO HA H 5.030 0.020 1 44 6 6 PRO HB2 H 1.804 0.020 2 45 6 6 PRO HB3 H 2.087 0.020 2 46 6 6 PRO HD2 H 3.986 0.020 2 47 6 6 PRO HD3 H 3.836 0.020 2 48 6 6 PRO HG2 H 2.192 0.020 2 49 6 6 PRO HG3 H 1.975 0.020 2 50 6 6 PRO C C 175.984 0.400 1 51 6 6 PRO CA C 62.732 0.400 1 52 6 6 PRO CB C 32.740 0.400 1 53 6 6 PRO CD C 50.802 0.400 1 54 6 6 PRO CG C 27.483 0.400 1 55 7 7 ALA H H 8.962 0.020 1 56 7 7 ALA HA H 4.811 0.020 1 57 7 7 ALA HB H 1.254 0.020 1 58 7 7 ALA C C 174.633 0.400 1 59 7 7 ALA CA C 51.202 0.400 1 60 7 7 ALA CB C 22.025 0.400 1 61 7 7 ALA N N 122.515 0.400 1 62 8 8 TYR H H 8.720 0.020 1 63 8 8 TYR HA H 4.963 0.020 1 64 8 8 TYR HB2 H 2.823 0.020 2 65 8 8 TYR HB3 H 2.823 0.020 2 66 8 8 TYR HD1 H 6.884 0.020 1 67 8 8 TYR HD2 H 6.884 0.020 1 68 8 8 TYR HE1 H 6.712 0.020 1 69 8 8 TYR HE2 H 6.712 0.020 1 70 8 8 TYR C C 175.957 0.400 1 71 8 8 TYR CA C 57.236 0.400 1 72 8 8 TYR CB C 40.331 0.400 1 73 8 8 TYR CD1 C 133.280 0.400 1 74 8 8 TYR CD2 C 133.279 0.400 1 75 8 8 TYR CE1 C 117.900 0.400 1 76 8 8 TYR CE2 C 117.901 0.400 1 77 8 8 TYR N N 120.352 0.400 1 78 9 9 VAL H H 8.536 0.020 1 79 9 9 VAL HA H 3.847 0.020 1 80 9 9 VAL HB H 1.910 0.020 1 81 9 9 VAL HG1 H 0.645 0.020 2 82 9 9 VAL HG2 H 0.604 0.020 2 83 9 9 VAL C C 176.821 0.400 1 84 9 9 VAL CA C 63.701 0.400 1 85 9 9 VAL CB C 32.129 0.400 1 86 9 9 VAL CG1 C 24.866 0.400 1 87 9 9 VAL CG2 C 22.250 0.400 1 88 9 9 VAL N N 124.068 0.400 1 89 10 10 LYS H H 8.967 0.020 1 90 10 10 LYS HA H 3.938 0.020 1 91 10 10 LYS HB2 H 0.967 0.020 2 92 10 10 LYS HB3 H 0.994 0.020 2 93 10 10 LYS HD2 H 1.383 0.020 2 94 10 10 LYS HD3 H 1.383 0.020 2 95 10 10 LYS HE2 H 2.688 0.020 2 96 10 10 LYS HE3 H 2.628 0.020 2 97 10 10 LYS HG2 H 1.057 0.020 2 98 10 10 LYS HG3 H 0.992 0.020 2 99 10 10 LYS C C 175.091 0.400 1 100 10 10 LYS CA C 57.839 0.400 1 101 10 10 LYS CB C 33.742 0.400 1 102 10 10 LYS CD C 28.934 0.400 1 103 10 10 LYS CE C 41.571 0.400 1 104 10 10 LYS CG C 24.739 0.400 1 105 10 10 LYS N N 129.334 0.400 1 106 11 11 PHE H H 7.041 0.020 1 107 11 11 PHE HA H 4.840 0.020 1 108 11 11 PHE HB2 H 3.226 0.020 2 109 11 11 PHE HB3 H 2.599 0.020 2 110 11 11 PHE HD1 H 6.920 0.020 1 111 11 11 PHE HD2 H 6.920 0.020 1 112 11 11 PHE C C 173.043 0.400 1 113 11 11 PHE CA C 54.487 0.400 1 114 11 11 PHE CB C 42.672 0.400 1 115 11 11 PHE CD1 C 132.750 0.400 1 116 11 11 PHE CD2 C 132.749 0.400 1 117 11 11 PHE N N 113.819 0.400 1 118 12 12 ASN H H 8.423 0.020 1 119 12 12 ASN HA H 4.606 0.020 1 120 12 12 ASN HB2 H 2.789 0.020 2 121 12 12 ASN HB3 H 2.649 0.020 2 122 12 12 ASN C C 175.343 0.400 1 123 12 12 ASN CA C 53.757 0.400 1 124 12 12 ASN CB C 39.218 0.400 1 125 12 12 ASN N N 116.457 0.400 1 126 13 13 TYR H H 8.681 0.020 1 127 13 13 TYR HA H 4.726 0.020 1 128 13 13 TYR HB2 H 2.774 0.020 2 129 13 13 TYR HB3 H 2.431 0.020 2 130 13 13 TYR HD1 H 7.047 0.020 1 131 13 13 TYR HD2 H 7.047 0.020 1 132 13 13 TYR HE1 H 6.879 0.020 1 133 13 13 TYR HE2 H 6.879 0.020 1 134 13 13 TYR C C 174.193 0.400 1 135 13 13 TYR CA C 57.775 0.400 1 136 13 13 TYR CB C 42.124 0.400 1 137 13 13 TYR CD1 C 133.150 0.400 1 138 13 13 TYR CD2 C 133.149 0.400 1 139 13 13 TYR CE1 C 118.180 0.400 1 140 13 13 TYR CE2 C 118.179 0.400 1 141 13 13 TYR N N 120.929 0.400 1 142 14 14 MET H H 7.767 0.020 1 143 14 14 MET HA H 4.503 0.020 1 144 14 14 MET HB2 H 1.783 0.020 2 145 14 14 MET HB3 H 1.731 0.020 2 146 14 14 MET HG2 H 2.453 0.020 2 147 14 14 MET HG3 H 2.385 0.020 2 148 14 14 MET C C 173.211 0.400 1 149 14 14 MET CA C 53.108 0.400 1 150 14 14 MET CB C 32.075 0.400 1 151 14 14 MET CG C 31.694 0.400 1 152 14 14 MET N N 128.379 0.400 1 153 15 15 ALA H H 8.098 0.020 1 154 15 15 ALA HA H 4.107 0.020 1 155 15 15 ALA HB H 1.371 0.020 1 156 15 15 ALA C C 178.675 0.400 1 157 15 15 ALA CA C 53.279 0.400 1 158 15 15 ALA CB C 20.288 0.400 1 159 15 15 ALA N N 126.765 0.400 1 160 16 16 GLU H H 8.861 0.020 1 161 16 16 GLU HA H 4.368 0.020 1 162 16 16 GLU HB2 H 2.200 0.020 2 163 16 16 GLU HB3 H 2.120 0.020 2 164 16 16 GLU HG2 H 2.497 0.020 2 165 16 16 GLU HG3 H 2.241 0.020 2 166 16 16 GLU C C 176.031 0.400 1 167 16 16 GLU CA C 56.290 0.400 1 168 16 16 GLU CB C 31.608 0.400 1 169 16 16 GLU CG C 36.263 0.400 1 170 16 16 GLU N N 121.086 0.400 1 171 17 17 ARG H H 7.310 0.020 1 172 17 17 ARG HA H 4.621 0.020 1 173 17 17 ARG HB2 H 2.059 0.020 2 174 17 17 ARG HB3 H 1.667 0.020 2 175 17 17 ARG HD2 H 3.137 0.020 2 176 17 17 ARG HD3 H 3.137 0.020 2 177 17 17 ARG HG2 H 1.657 0.020 2 178 17 17 ARG HG3 H 1.521 0.020 2 179 17 17 ARG C C 177.291 0.400 1 180 17 17 ARG CA C 54.402 0.400 1 181 17 17 ARG CB C 34.605 0.400 1 182 17 17 ARG CD C 43.223 0.400 1 183 17 17 ARG CG C 27.020 0.400 1 184 17 17 ARG N N 115.708 0.400 1 185 18 18 GLU H H 8.958 0.020 1 186 18 18 GLU HA H 4.167 0.020 1 187 18 18 GLU HB2 H 2.104 0.020 2 188 18 18 GLU HB3 H 2.104 0.020 2 189 18 18 GLU HG2 H 2.363 0.020 2 190 18 18 GLU HG3 H 2.363 0.020 2 191 18 18 GLU C C 176.229 0.400 1 192 18 18 GLU CA C 59.121 0.400 1 193 18 18 GLU CB C 29.596 0.400 1 194 18 18 GLU CG C 36.247 0.400 1 195 18 18 GLU N N 120.435 0.400 1 196 19 19 ASP H H 8.362 0.020 1 197 19 19 ASP HA H 4.884 0.020 1 198 19 19 ASP HB2 H 3.037 0.020 2 199 19 19 ASP HB3 H 2.872 0.020 2 200 19 19 ASP C C 176.279 0.400 1 201 19 19 ASP CA C 53.800 0.400 1 202 19 19 ASP CB C 40.165 0.400 1 203 19 19 ASP N N 114.666 0.400 1 204 20 20 GLU H H 7.546 0.020 1 205 20 20 GLU HA H 5.509 0.020 1 206 20 20 GLU HB2 H 2.615 0.020 2 207 20 20 GLU HB3 H 2.337 0.020 2 208 20 20 GLU HG2 H 2.534 0.020 2 209 20 20 GLU HG3 H 2.324 0.020 2 210 20 20 GLU C C 175.590 0.400 1 211 20 20 GLU CA C 55.346 0.400 1 212 20 20 GLU CB C 33.298 0.400 1 213 20 20 GLU CG C 37.108 0.400 1 214 20 20 GLU N N 117.784 0.400 1 215 21 21 LEU H H 8.826 0.020 1 216 21 21 LEU HA H 4.616 0.020 1 217 21 21 LEU HB2 H 1.715 0.020 2 218 21 21 LEU HB3 H 1.041 0.020 2 219 21 21 LEU HD1 H 0.736 0.020 2 220 21 21 LEU HD2 H 0.907 0.020 2 221 21 21 LEU HG H 1.585 0.020 1 222 21 21 LEU C C 175.387 0.400 1 223 21 21 LEU CA C 53.324 0.400 1 224 21 21 LEU CB C 46.193 0.400 1 225 21 21 LEU CD1 C 24.928 0.400 1 226 21 21 LEU CD2 C 24.690 0.400 1 227 21 21 LEU CG C 26.587 0.400 1 228 21 21 LEU N N 124.142 0.400 1 229 22 22 SER H H 7.893 0.020 1 230 22 22 SER HA H 4.836 0.020 1 231 22 22 SER HB2 H 4.003 0.020 2 232 22 22 SER HB3 H 3.877 0.020 2 233 22 22 SER C C 173.707 0.400 1 234 22 22 SER CA C 59.350 0.400 1 235 22 22 SER CB C 63.550 0.400 1 236 22 22 SER N N 118.178 0.400 1 237 23 23 LEU H H 9.051 0.020 1 238 23 23 LEU HA H 4.561 0.020 1 239 23 23 LEU HB2 H 1.318 0.020 2 240 23 23 LEU HB3 H 1.706 0.020 2 241 23 23 LEU HD1 H 0.429 0.020 2 242 23 23 LEU HD2 H 0.023 0.020 2 243 23 23 LEU HG H 1.668 0.020 1 244 23 23 LEU C C 177.348 0.400 1 245 23 23 LEU CA C 52.832 0.400 1 246 23 23 LEU CB C 45.361 0.400 1 247 23 23 LEU CD1 C 25.645 0.400 1 248 23 23 LEU CD2 C 21.816 0.400 1 249 23 23 LEU CG C 25.694 0.400 1 250 23 23 LEU N N 121.478 0.400 1 251 24 24 ILE H H 8.523 0.020 1 252 24 24 ILE HA H 4.343 0.020 1 253 24 24 ILE HB H 1.484 0.020 1 254 24 24 ILE HD1 H 0.810 0.020 1 255 24 24 ILE HG12 H 1.349 0.020 2 256 24 24 ILE HG13 H 1.035 0.020 2 257 24 24 ILE HG2 H 0.874 0.020 1 258 24 24 ILE C C 175.616 0.400 1 259 24 24 ILE CA C 59.114 0.400 1 260 24 24 ILE CB C 38.899 0.400 1 261 24 24 ILE CD1 C 12.486 0.400 1 262 24 24 ILE CG1 C 27.212 0.400 1 263 24 24 ILE CG2 C 16.984 0.400 1 264 24 24 ILE N N 123.637 0.400 1 265 25 25 LYS H H 8.668 0.020 1 266 25 25 LYS HA H 3.291 0.020 1 267 25 25 LYS HB2 H 1.588 0.020 2 268 25 25 LYS HB3 H 1.472 0.020 2 269 25 25 LYS HD2 H 1.676 0.020 2 270 25 25 LYS HD3 H 1.647 0.020 2 271 25 25 LYS HE2 H 2.997 0.020 2 272 25 25 LYS HE3 H 2.997 0.020 2 273 25 25 LYS HG2 H 1.166 0.020 2 274 25 25 LYS HG3 H 1.166 0.020 2 275 25 25 LYS C C 176.295 0.400 1 276 25 25 LYS CA C 58.580 0.400 1 277 25 25 LYS CB C 32.513 0.400 1 278 25 25 LYS CD C 29.617 0.400 1 279 25 25 LYS CE C 41.921 0.400 1 280 25 25 LYS CG C 24.115 0.400 1 281 25 25 LYS N N 129.247 0.400 1 282 26 26 GLY H H 8.677 0.020 1 283 26 26 GLY HA2 H 4.273 0.020 2 284 26 26 GLY HA3 H 3.725 0.020 2 285 26 26 GLY C C 174.532 0.400 1 286 26 26 GLY CA C 44.962 0.400 1 287 26 26 GLY N N 112.648 0.400 1 288 27 27 THR H H 7.306 0.020 1 289 27 27 THR HA H 4.598 0.020 1 290 27 27 THR HB H 4.317 0.020 1 291 27 27 THR HG2 H 1.101 0.020 1 292 27 27 THR C C 171.869 0.400 1 293 27 27 THR CA C 60.880 0.400 1 294 27 27 THR CB C 71.965 0.400 1 295 27 27 THR CG2 C 21.887 0.400 1 296 27 27 THR N N 109.830 0.400 1 297 28 28 LYS H H 8.070 0.020 1 298 28 28 LYS HA H 5.153 0.020 1 299 28 28 LYS HB2 H 1.658 0.020 2 300 28 28 LYS HB3 H 1.640 0.020 2 301 28 28 LYS HD2 H 1.628 0.020 2 302 28 28 LYS HD3 H 1.628 0.020 2 303 28 28 LYS HE2 H 2.883 0.020 2 304 28 28 LYS HE3 H 2.883 0.020 2 305 28 28 LYS HG2 H 1.262 0.020 2 306 28 28 LYS HG3 H 1.113 0.020 2 307 28 28 LYS C C 175.852 0.400 1 308 28 28 LYS CA C 54.924 0.400 1 309 28 28 LYS CB C 34.730 0.400 1 310 28 28 LYS CD C 29.501 0.400 1 311 28 28 LYS CE C 41.732 0.400 1 312 28 28 LYS CG C 24.686 0.400 1 313 28 28 LYS N N 117.752 0.400 1 314 29 29 VAL H H 8.772 0.020 1 315 29 29 VAL HA H 4.747 0.020 1 316 29 29 VAL HB H 1.686 0.020 1 317 29 29 VAL HG1 H 0.499 0.020 1 318 29 29 VAL HG2 H 0.466 0.020 1 319 29 29 VAL C C 174.088 0.400 1 320 29 29 VAL CA C 58.898 0.400 1 321 29 29 VAL CB C 34.785 0.400 1 322 29 29 VAL CG1 C 21.090 0.400 1 323 29 29 VAL CG2 C 20.120 0.400 1 324 29 29 VAL N N 119.844 0.400 1 325 30 30 ILE H H 8.285 0.020 1 326 30 30 ILE HA H 4.359 0.020 1 327 30 30 ILE HB H 2.073 0.020 1 328 30 30 ILE HD1 H 0.675 0.020 1 329 30 30 ILE HG12 H 1.356 0.020 2 330 30 30 ILE HG13 H 1.425 0.020 2 331 30 30 ILE HG2 H 0.660 0.020 1 332 30 30 ILE C C 175.967 0.400 1 333 30 30 ILE CA C 59.132 0.400 1 334 30 30 ILE CB C 37.048 0.400 1 335 30 30 ILE CD1 C 10.305 0.400 1 336 30 30 ILE CG1 C 26.671 0.400 1 337 30 30 ILE CG2 C 17.390 0.400 1 338 30 30 ILE N N 122.376 0.400 1 339 31 31 VAL H H 9.372 0.020 1 340 31 31 VAL HA H 3.973 0.020 1 341 31 31 VAL HB H 2.231 0.020 1 342 31 31 VAL HG1 H 0.578 0.020 2 343 31 31 VAL HG2 H 1.250 0.020 2 344 31 31 VAL C C 175.311 0.400 1 345 31 31 VAL CA C 64.619 0.400 1 346 31 31 VAL CB C 31.987 0.400 1 347 31 31 VAL CG1 C 22.130 0.400 1 348 31 31 VAL CG2 C 23.169 0.400 1 349 31 31 VAL N N 128.775 0.400 1 350 32 32 MET H H 9.366 0.020 1 351 32 32 MET HA H 4.659 0.020 1 352 32 32 MET HB2 H 2.269 0.020 2 353 32 32 MET HB3 H 1.455 0.020 2 354 32 32 MET HE H 1.988 0.020 1 355 32 32 MET HG2 H 2.526 0.020 2 356 32 32 MET HG3 H 2.407 0.020 2 357 32 32 MET C C 176.347 0.400 1 358 32 32 MET CA C 56.588 0.400 1 359 32 32 MET CB C 36.234 0.400 1 360 32 32 MET CE C 16.826 0.400 1 361 32 32 MET CG C 31.191 0.400 1 362 32 32 MET N N 124.999 0.400 1 363 33 33 GLU H H 7.785 0.020 1 364 33 33 GLU HA H 4.402 0.020 1 365 33 33 GLU HB2 H 1.836 0.020 2 366 33 33 GLU HB3 H 1.836 0.020 2 367 33 33 GLU HG2 H 2.155 0.020 2 368 33 33 GLU HG3 H 2.155 0.020 2 369 33 33 GLU C C 173.618 0.400 1 370 33 33 GLU CA C 55.907 0.400 1 371 33 33 GLU CB C 33.900 0.400 1 372 33 33 GLU CG C 36.105 0.400 1 373 33 33 GLU N N 118.248 0.400 1 374 34 34 LYS H H 8.609 0.020 1 375 34 34 LYS HA H 4.256 0.020 1 376 34 34 LYS HB2 H 1.356 0.020 2 377 34 34 LYS HB3 H 1.247 0.020 2 378 34 34 LYS HD2 H 1.108 0.020 2 379 34 34 LYS HD3 H 0.949 0.020 2 380 34 34 LYS HE2 H 2.053 0.020 2 381 34 34 LYS HE3 H 1.265 0.020 2 382 34 34 LYS HG2 H 0.311 0.020 2 383 34 34 LYS HG3 H -1.110 0.020 2 384 34 34 LYS CA C 55.250 0.400 1 385 34 34 LYS CB C 35.010 0.400 1 386 34 34 LYS CD C 30.136 0.400 1 387 34 34 LYS CE C 41.095 0.400 1 388 34 34 LYS CG C 23.814 0.400 1 389 34 34 LYS N N 123.925 0.400 1 390 35 35 CYS HA H 4.921 0.020 1 391 35 35 CYS HB2 H 3.540 0.020 2 392 35 35 CYS HB3 H 3.540 0.020 2 393 35 35 CYS CA C 58.463 0.400 1 394 35 35 CYS CB C 29.808 0.400 1 395 36 36 SER HA H 4.041 0.020 1 396 36 36 SER HB2 H 3.817 0.020 2 397 36 36 SER HB3 H 3.817 0.020 2 398 36 36 SER C C 174.170 0.400 1 399 36 36 SER CA C 60.376 0.400 1 400 36 36 SER CB C 63.336 0.400 1 401 37 37 ASP H H 8.168 0.020 1 402 37 37 ASP HA H 4.622 0.020 1 403 37 37 ASP HB2 H 3.036 0.020 2 404 37 37 ASP HB3 H 2.666 0.020 2 405 37 37 ASP C C 176.849 0.400 1 406 37 37 ASP CA C 54.119 0.400 1 407 37 37 ASP CB C 40.309 0.400 1 408 37 37 ASP N N 120.448 0.400 1 409 38 38 GLY H H 8.021 0.020 1 410 38 38 GLY HA2 H 4.174 0.020 2 411 38 38 GLY HA3 H 3.599 0.020 2 412 38 38 GLY C C 174.020 0.400 1 413 38 38 GLY CA C 45.025 0.400 1 414 38 38 GLY N N 105.920 0.400 1 415 39 39 TRP H H 7.986 0.020 1 416 39 39 TRP HA H 4.815 0.020 1 417 39 39 TRP HB2 H 3.214 0.020 2 418 39 39 TRP HB3 H 3.161 0.020 2 419 39 39 TRP HD1 H 6.925 0.020 1 420 39 39 TRP HE1 H 9.875 0.020 1 421 39 39 TRP HE3 H 7.338 0.020 1 422 39 39 TRP HZ2 H 7.421 0.020 1 423 39 39 TRP HZ3 H 6.758 0.020 1 424 39 39 TRP C C 174.652 0.400 1 425 39 39 TRP CA C 57.505 0.400 1 426 39 39 TRP CB C 29.881 0.400 1 427 39 39 TRP CD1 C 126.980 0.400 1 428 39 39 TRP CE3 C 119.700 0.400 1 429 39 39 TRP CZ2 C 114.540 0.400 1 430 39 39 TRP CZ3 C 120.840 0.400 1 431 39 39 TRP N N 122.876 0.400 1 432 39 39 TRP NE1 N 128.990 0.400 1 433 40 40 TRP H H 8.990 0.020 1 434 40 40 TRP HA H 5.524 0.020 1 435 40 40 TRP HB2 H 2.275 0.020 2 436 40 40 TRP HB3 H 2.888 0.020 2 437 40 40 TRP HD1 H 7.387 0.020 1 438 40 40 TRP HE3 H 7.383 0.020 1 439 40 40 TRP HH2 H 7.288 0.020 1 440 40 40 TRP HZ2 H 7.533 0.020 1 441 40 40 TRP HZ3 H 6.835 0.020 1 442 40 40 TRP C C 172.808 0.400 1 443 40 40 TRP CA C 52.958 0.400 1 444 40 40 TRP CB C 33.653 0.400 1 445 40 40 TRP CD1 C 122.660 0.400 1 446 40 40 TRP CE3 C 121.330 0.400 1 447 40 40 TRP CH2 C 125.360 0.400 1 448 40 40 TRP CZ2 C 114.380 0.400 1 449 40 40 TRP CZ3 C 121.420 0.400 1 450 40 40 TRP N N 124.070 0.400 1 451 41 41 ARG H H 8.644 0.020 1 452 41 41 ARG HA H 4.655 0.020 1 453 41 41 ARG HB2 H 1.052 0.020 2 454 41 41 ARG HB3 H -0.308 0.020 2 455 41 41 ARG HD2 H 2.391 0.020 2 456 41 41 ARG HD3 H 2.391 0.020 2 457 41 41 ARG HG2 H 0.870 0.020 2 458 41 41 ARG HG3 H 0.239 0.020 2 459 41 41 ARG C C 176.684 0.400 1 460 41 41 ARG CA C 53.740 0.400 1 461 41 41 ARG CB C 32.642 0.400 1 462 41 41 ARG CD C 43.277 0.400 1 463 41 41 ARG CG C 27.441 0.400 1 464 41 41 ARG N N 121.145 0.400 1 465 42 42 GLY H H 9.128 0.020 1 466 42 42 GLY HA2 H 4.910 0.020 2 467 42 42 GLY HA3 H 4.165 0.020 2 468 42 42 GLY C C 169.709 0.400 1 469 42 42 GLY CA C 46.355 0.400 1 470 42 42 GLY N N 114.080 0.400 1 471 43 43 SER H H 9.112 0.020 1 472 43 43 SER HA H 5.816 0.020 1 473 43 43 SER HB2 H 3.721 0.020 2 474 43 43 SER HB3 H 3.646 0.020 2 475 43 43 SER C C 174.215 0.400 1 476 43 43 SER CA C 55.349 0.400 1 477 43 43 SER CB C 66.526 0.400 1 478 43 43 SER N N 111.505 0.400 1 479 44 44 TYR H H 8.895 0.020 1 480 44 44 TYR HA H 4.817 0.020 1 481 44 44 TYR HB2 H 3.087 0.020 2 482 44 44 TYR HB3 H 2.792 0.020 2 483 44 44 TYR HD1 H 7.293 0.020 1 484 44 44 TYR HD2 H 7.293 0.020 1 485 44 44 TYR HE1 H 6.884 0.020 1 486 44 44 TYR HE2 H 6.884 0.020 1 487 44 44 TYR C C 175.151 0.400 1 488 44 44 TYR CA C 57.888 0.400 1 489 44 44 TYR CB C 41.609 0.400 1 490 44 44 TYR CD1 C 133.680 0.400 1 491 44 44 TYR CD2 C 133.679 0.400 1 492 44 44 TYR CE1 C 118.490 0.400 1 493 44 44 TYR CE2 C 118.489 0.400 1 494 44 44 TYR N N 123.955 0.400 1 495 45 45 ASN H H 8.928 0.020 1 496 45 45 ASN HA H 4.104 0.020 1 497 45 45 ASN HB2 H 2.868 0.020 2 498 45 45 ASN HB3 H 1.787 0.020 2 499 45 45 ASN HD21 H 7.233 0.020 2 500 45 45 ASN HD22 H 6.531 0.020 2 501 45 45 ASN C C 174.862 0.400 1 502 45 45 ASN CA C 53.369 0.400 1 503 45 45 ASN CB C 37.215 0.400 1 504 45 45 ASN CG C 177.452 0.400 1 505 45 45 ASN N N 128.267 0.400 1 506 45 45 ASN ND2 N 110.380 0.400 1 507 46 46 GLY H H 8.508 0.020 1 508 46 46 GLY HA2 H 4.138 0.020 2 509 46 46 GLY HA3 H 3.515 0.020 2 510 46 46 GLY C C 173.684 0.400 1 511 46 46 GLY CA C 45.378 0.400 1 512 46 46 GLY N N 103.761 0.400 1 513 47 47 GLN H H 7.844 0.020 1 514 47 47 GLN HA H 4.615 0.020 1 515 47 47 GLN HB2 H 2.131 0.020 2 516 47 47 GLN HB3 H 2.064 0.020 2 517 47 47 GLN HG2 H 2.442 0.020 2 518 47 47 GLN HG3 H 2.350 0.020 2 519 47 47 GLN C C 174.353 0.400 1 520 47 47 GLN CA C 54.495 0.400 1 521 47 47 GLN CG C 33.989 0.400 1 522 47 47 GLN N N 121.201 0.400 1 523 48 48 VAL H H 8.406 0.020 1 524 48 48 VAL HA H 5.298 0.020 1 525 48 48 VAL HB H 1.821 0.020 1 526 48 48 VAL HG1 H 0.762 0.020 2 527 48 48 VAL HG2 H 0.817 0.020 2 528 48 48 VAL C C 176.591 0.400 1 529 48 48 VAL CA C 59.993 0.400 1 530 48 48 VAL CB C 34.816 0.400 1 531 48 48 VAL CG1 C 20.865 0.400 1 532 48 48 VAL CG2 C 20.851 0.400 1 533 48 48 VAL N N 121.830 0.400 1 534 49 49 GLY H H 8.755 0.020 1 535 49 49 GLY HA2 H 4.138 0.020 2 536 49 49 GLY HA3 H 3.939 0.020 2 537 49 49 GLY C C 171.140 0.400 1 538 49 49 GLY CA C 45.746 0.400 1 539 49 49 GLY N N 111.420 0.400 1 540 50 50 TRP H H 8.959 0.020 1 541 50 50 TRP HA H 5.660 0.020 1 542 50 50 TRP HB2 H 2.983 0.020 2 543 50 50 TRP HB3 H 3.421 0.020 2 544 50 50 TRP HD1 H 7.384 0.020 1 545 50 50 TRP HE3 H 7.488 0.020 1 546 50 50 TRP HH2 H 7.152 0.020 1 547 50 50 TRP HZ2 H 7.443 0.020 1 548 50 50 TRP HZ3 H 7.126 0.020 1 549 50 50 TRP C C 176.833 0.400 1 550 50 50 TRP CA C 56.979 0.400 1 551 50 50 TRP CB C 32.106 0.400 1 552 50 50 TRP CD1 C 128.220 0.400 1 553 50 50 TRP CE3 C 120.700 0.400 1 554 50 50 TRP CH2 C 124.860 0.400 1 555 50 50 TRP CZ2 C 114.840 0.400 1 556 50 50 TRP CZ3 C 122.410 0.400 1 557 50 50 TRP N N 120.558 0.400 1 558 51 51 PHE H H 9.620 0.020 1 559 51 51 PHE HA H 5.203 0.020 1 560 51 51 PHE HB2 H 3.334 0.020 2 561 51 51 PHE HB3 H 2.619 0.020 2 562 51 51 PHE HD1 H 6.972 0.020 1 563 51 51 PHE HD2 H 6.972 0.020 1 564 51 51 PHE HE1 H 6.880 0.020 1 565 51 51 PHE HE2 H 6.880 0.020 1 566 51 51 PHE HZ H 7.131 0.020 1 567 51 51 PHE CA C 55.765 0.400 1 568 51 51 PHE CB C 38.634 0.400 1 569 51 51 PHE CD1 C 134.650 0.400 1 570 51 51 PHE CD2 C 134.649 0.400 1 571 51 51 PHE CE1 C 129.541 0.400 1 572 51 51 PHE CE2 C 129.540 0.400 1 573 51 51 PHE CZ C 130.950 0.400 1 574 51 51 PHE N N 117.580 0.400 1 575 52 52 PRO HA H 3.639 0.020 1 576 52 52 PRO HB2 H 1.531 0.020 2 577 52 52 PRO HB3 H 1.239 0.020 2 578 52 52 PRO HD2 H 2.597 0.020 2 579 52 52 PRO HD3 H 2.260 0.020 2 580 52 52 PRO HG2 H 0.899 0.020 2 581 52 52 PRO HG3 H 0.421 0.020 2 582 52 52 PRO C C 178.796 0.400 1 583 52 52 PRO CA C 61.480 0.400 1 584 52 52 PRO CB C 30.318 0.400 1 585 52 52 PRO CD C 49.898 0.400 1 586 52 52 PRO CG C 27.487 0.400 1 587 53 53 SER H H 7.997 0.020 1 588 53 53 SER HA H 2.812 0.020 1 589 53 53 SER HB2 H 1.835 0.020 2 590 53 53 SER HB3 H 1.633 0.020 2 591 53 53 SER C C 174.909 0.400 1 592 53 53 SER CA C 60.777 0.400 1 593 53 53 SER CB C 60.897 0.400 1 594 53 53 SER N N 120.294 0.400 1 595 54 54 ASN H H 8.052 0.020 1 596 54 54 ASN HA H 4.485 0.020 1 597 54 54 ASN HB2 H 2.754 0.020 2 598 54 54 ASN HB3 H 2.578 0.020 2 599 54 54 ASN C C 175.243 0.400 1 600 54 54 ASN CA C 54.393 0.400 1 601 54 54 ASN CB C 36.609 0.400 1 602 54 54 ASN N N 115.637 0.400 1 603 55 55 TYR H H 7.743 0.020 1 604 55 55 TYR HA H 4.346 0.020 1 605 55 55 TYR HB2 H 3.301 0.020 2 606 55 55 TYR HB3 H 2.911 0.020 2 607 55 55 TYR HD1 H 7.120 0.020 1 608 55 55 TYR HD2 H 7.120 0.020 1 609 55 55 TYR C C 175.053 0.400 1 610 55 55 TYR CA C 59.633 0.400 1 611 55 55 TYR CB C 38.289 0.400 1 612 55 55 TYR CD1 C 133.190 0.400 1 613 55 55 TYR CD2 C 133.189 0.400 1 614 55 55 TYR N N 118.479 0.400 1 615 56 56 VAL H H 7.500 0.020 1 616 56 56 VAL HA H 5.457 0.020 1 617 56 56 VAL HB H 2.006 0.020 1 618 56 56 VAL HG1 H 0.550 0.020 2 619 56 56 VAL HG2 H 0.869 0.020 2 620 56 56 VAL C C 174.229 0.400 1 621 56 56 VAL CA C 58.329 0.400 1 622 56 56 VAL CB C 35.347 0.400 1 623 56 56 VAL CG1 C 21.816 0.400 1 624 56 56 VAL CG2 C 19.518 0.400 1 625 56 56 VAL N N 109.861 0.400 1 626 57 57 THR H H 9.098 0.020 1 627 57 57 THR HA H 4.813 0.020 1 628 57 57 THR HB H 4.052 0.020 1 629 57 57 THR HG2 H 1.274 0.020 1 630 57 57 THR C C 174.019 0.400 1 631 57 57 THR CA C 60.040 0.400 1 632 57 57 THR CB C 70.857 0.400 1 633 57 57 THR CG2 C 20.994 0.400 1 634 57 57 THR N N 113.952 0.400 1 635 58 58 GLU H H 9.091 0.020 1 636 58 58 GLU HA H 4.540 0.020 1 637 58 58 GLU HB2 H 2.299 0.020 2 638 58 58 GLU HB3 H 2.135 0.020 2 639 58 58 GLU HG2 H 2.466 0.020 2 640 58 58 GLU HG3 H 2.358 0.020 2 641 58 58 GLU C C 176.206 0.400 1 642 58 58 GLU CA C 57.449 0.400 1 643 58 58 GLU CB C 31.021 0.400 1 644 58 58 GLU CG C 37.567 0.400 1 645 58 58 GLU N N 126.127 0.400 1 646 59 59 GLU H H 8.423 0.020 1 647 59 59 GLU HA H 4.392 0.020 1 648 59 59 GLU HB2 H 2.071 0.020 2 649 59 59 GLU HB3 H 1.942 0.020 2 650 59 59 GLU HG2 H 2.258 0.020 2 651 59 59 GLU HG3 H 2.258 0.020 2 652 59 59 GLU C C 176.077 0.400 1 653 59 59 GLU CA C 56.688 0.400 1 654 59 59 GLU CB C 30.377 0.400 1 655 59 59 GLU CG C 36.282 0.400 1 656 59 59 GLU N N 121.917 0.400 1 657 60 60 GLY H H 8.197 0.020 1 658 60 60 GLY HA2 H 3.814 0.020 2 659 60 60 GLY HA3 H 3.800 0.020 2 660 60 60 GLY C C 172.665 0.400 1 661 60 60 GLY CA C 45.042 0.400 1 662 60 60 GLY N N 110.428 0.400 1 663 61 61 ASP H H 7.767 0.020 1 664 61 61 ASP HA H 4.373 0.020 1 665 61 61 ASP HB2 H 2.619 0.020 2 666 61 61 ASP HB3 H 2.534 0.020 2 667 61 61 ASP CA C 55.773 0.400 1 668 61 61 ASP CB C 42.279 0.400 1 669 61 61 ASP N N 125.532 0.400 1 stop_ save_