data_11213 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SH3 domain of Hypothetical protein SH3YL1 ; _BMRB_accession_number 11213 _BMRB_flat_file_name bmr11213.str _Entry_type original _Submission_date 2010-07-22 _Accession_date 2010-07-23 _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 Qin X. . . 2 Nagasima T. . . 3 Hayashi F. . . 4 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 434 "13C chemical shifts" 325 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-21 original author . stop_ _Original_release_date 2011-07-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the SH3 domain of Hypothetical protein SH3YL1' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qin X. . . 2 Nagasima T. . . 3 Hayashi F. . . 4 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SH3YL1 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 domain of Hypothetical protein SH3YL1' $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 'SH3 domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; GSSGSSGHERVGNLNQPIEV TALYSFEGQQPGDLNFQAGD RITVISKTDSHFDWWEGKLR GQTGIFPANYVTMNSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 HIS 9 GLU 10 ARG 11 VAL 12 GLY 13 ASN 14 LEU 15 ASN 16 GLN 17 PRO 18 ILE 19 GLU 20 VAL 21 THR 22 ALA 23 LEU 24 TYR 25 SER 26 PHE 27 GLU 28 GLY 29 GLN 30 GLN 31 PRO 32 GLY 33 ASP 34 LEU 35 ASN 36 PHE 37 GLN 38 ALA 39 GLY 40 ASP 41 ARG 42 ILE 43 THR 44 VAL 45 ILE 46 SER 47 LYS 48 THR 49 ASP 50 SER 51 HIS 52 PHE 53 ASP 54 TRP 55 TRP 56 GLU 57 GLY 58 LYS 59 LEU 60 ARG 61 GLY 62 GLN 63 THR 64 GLY 65 ILE 66 PHE 67 PRO 68 ALA 69 ASN 70 TYR 71 VAL 72 THR 73 MET 74 ASN 75 SER 76 GLY 77 PRO 78 SER 79 SER 80 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2D8H "Solution Structure Of The Sh3 Domain Of Hypothetical Protein Sh3yl1" 100.00 80 100.00 100.00 1.43e-50 DBJ BAB15493 "unnamed protein product [Homo sapiens]" 77.50 323 100.00 100.00 7.23e-37 DBJ BAF85001 "unnamed protein product [Homo sapiens]" 77.50 227 100.00 100.00 9.50e-38 DBJ BAJ17777 "SH3 domain containing, Ysc84-like 1 [synthetic construct]" 77.50 323 100.00 100.00 7.23e-37 DBJ BAK63510 "SH3 domain containing, Ysc84-like protein 1 [Pan troglodytes]" 77.50 323 100.00 100.00 6.44e-37 EMBL CAB43679 "hypothetical protein [Homo sapiens]" 87.50 246 98.57 98.57 2.32e-42 EMBL CAG33642 "SH3YL1 [Homo sapiens]" 77.50 323 100.00 100.00 7.23e-37 EMBL CAH90143 "hypothetical protein [Pongo abelii]" 87.50 342 98.57 98.57 1.50e-41 EMBL CAH91158 "hypothetical protein [Pongo abelii]" 87.50 342 98.57 98.57 1.50e-41 GB AAH08374 "SH3YL1 protein [Homo sapiens]" 87.50 342 98.57 98.57 1.87e-41 GB AAH08375 "SH3YL1 protein [Homo sapiens]" 77.50 323 100.00 100.00 7.23e-37 GB AAY14957 "unknown [Homo sapiens]" 87.50 342 98.57 98.57 1.87e-41 GB ACE86416 "SH3 domain containing, Ysc84-like 1 (S. cerevisiae) protein [synthetic construct]" 87.50 342 98.57 98.57 1.87e-41 GB ACE86417 "SH3 domain containing, Ysc84-like 1 (S. cerevisiae) protein [synthetic construct]" 77.50 323 100.00 100.00 7.23e-37 REF NP_001125036 "SH3 domain-containing YSC84-like protein 1 [Pongo abelii]" 87.50 342 98.57 98.57 1.50e-41 REF NP_001153069 "SH3 domain-containing YSC84-like protein 1 isoform 2 [Homo sapiens]" 77.50 323 100.00 100.00 7.23e-37 REF NP_001238793 "SH3 domain-containing YSC84-like protein 1 [Pan troglodytes]" 77.50 323 100.00 100.00 6.44e-37 REF NP_001269611 "SH3 domain-containing YSC84-like protein 1 isoform 3 [Homo sapiens]" 77.50 227 100.00 100.00 1.05e-37 REF NP_001269616 "SH3 domain-containing YSC84-like protein 1 isoform 4 [Homo sapiens]" 87.50 246 98.57 98.57 2.32e-42 SP Q5RAQ2 "RecName: Full=SH3 domain-containing YSC84-like protein 1" 87.50 342 98.57 98.57 1.50e-41 SP Q96HL8 "RecName: Full=SH3 domain-containing YSC84-like protein 1" 87.50 342 98.57 98.57 1.87e-41 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 human 9606 Eukaryota Metazoa Homo sapiens 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 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P050425-18 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.19mM 13C,15N-labeled {protein;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% NaN3 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.19 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9296 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $VNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'SH3 domain of Hypothetical protein SH3YL1' _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 6 6 SER HA H 4.514 0.030 1 2 6 6 SER HB2 H 3.884 0.030 1 3 6 6 SER HB3 H 3.884 0.030 1 4 6 6 SER C C 175.047 0.300 1 5 6 6 SER CA C 58.665 0.300 1 6 6 6 SER CB C 63.917 0.300 1 7 7 7 GLY H H 8.476 0.030 1 8 7 7 GLY HA2 H 3.970 0.030 1 9 7 7 GLY HA3 H 3.970 0.030 1 10 7 7 GLY C C 174.131 0.300 1 11 7 7 GLY CA C 45.517 0.300 1 12 7 7 GLY N N 110.692 0.300 1 13 8 8 HIS H H 6.997 0.030 1 14 8 8 HIS HA H 4.624 0.030 1 15 8 8 HIS HB2 H 3.139 0.030 2 16 8 8 HIS HB3 H 3.038 0.030 2 17 8 8 HIS HD2 H 7.002 0.030 1 18 8 8 HIS HE1 H 7.897 0.030 1 19 8 8 HIS C C 175.434 0.300 1 20 8 8 HIS CA C 56.171 0.300 1 21 8 8 HIS CB C 30.600 0.300 1 22 8 8 HIS CD2 C 119.884 0.300 1 23 8 8 HIS CE1 C 137.839 0.300 1 24 9 9 GLU H H 8.483 0.030 1 25 9 9 GLU HA H 4.242 0.030 1 26 9 9 GLU HB2 H 1.996 0.030 2 27 9 9 GLU HB3 H 1.908 0.030 2 28 9 9 GLU HG2 H 2.205 0.030 1 29 9 9 GLU HG3 H 2.205 0.030 1 30 9 9 GLU C C 176.332 0.300 1 31 9 9 GLU CA C 56.734 0.300 1 32 9 9 GLU CB C 30.055 0.300 1 33 9 9 GLU CG C 36.154 0.300 1 34 9 9 GLU N N 121.889 0.300 1 35 10 10 ARG H H 8.412 0.030 1 36 10 10 ARG HA H 4.353 0.030 1 37 10 10 ARG HB2 H 1.823 0.030 2 38 10 10 ARG HB3 H 1.755 0.030 2 39 10 10 ARG HD2 H 3.184 0.030 1 40 10 10 ARG HD3 H 3.184 0.030 1 41 10 10 ARG HG2 H 1.567 0.030 2 42 10 10 ARG HG3 H 1.632 0.030 2 43 10 10 ARG C C 176.189 0.300 1 44 10 10 ARG CA C 56.004 0.300 1 45 10 10 ARG CB C 30.700 0.300 1 46 10 10 ARG CD C 43.259 0.300 1 47 10 10 ARG CG C 27.154 0.300 1 48 10 10 ARG N N 122.312 0.300 1 49 11 11 VAL H H 8.176 0.030 1 50 11 11 VAL HA H 4.132 0.030 1 51 11 11 VAL HB H 2.068 0.030 1 52 11 11 VAL HG1 H 0.921 0.030 1 53 11 11 VAL HG2 H 0.921 0.030 1 54 11 11 VAL C C 176.510 0.300 1 55 11 11 VAL CA C 62.238 0.300 1 56 11 11 VAL CB C 32.851 0.300 1 57 11 11 VAL CG1 C 21.175 0.300 2 58 11 11 VAL CG2 C 20.375 0.300 2 59 11 11 VAL N N 121.316 0.300 1 60 12 12 GLY H H 8.458 0.030 1 61 12 12 GLY HA2 H 3.951 0.030 1 62 12 12 GLY HA3 H 3.951 0.030 1 63 12 12 GLY C C 173.750 0.300 1 64 12 12 GLY CA C 45.105 0.300 1 65 12 12 GLY N N 112.275 0.300 1 66 13 13 ASN H H 8.304 0.030 1 67 13 13 ASN HA H 4.682 0.030 1 68 13 13 ASN HB2 H 2.745 0.030 2 69 13 13 ASN HB3 H 2.801 0.030 2 70 13 13 ASN HD21 H 7.592 0.030 2 71 13 13 ASN HD22 H 6.915 0.030 2 72 13 13 ASN C C 175.381 0.300 1 73 13 13 ASN CA C 53.297 0.300 1 74 13 13 ASN CB C 38.845 0.300 1 75 13 13 ASN N N 118.693 0.300 1 76 13 13 ASN ND2 N 113.086 0.300 1 77 14 14 LEU H H 8.237 0.030 1 78 14 14 LEU HA H 4.306 0.030 1 79 14 14 LEU HB2 H 1.582 0.030 2 80 14 14 LEU HB3 H 1.524 0.030 2 81 14 14 LEU HD1 H 0.845 0.030 1 82 14 14 LEU HD2 H 0.806 0.030 1 83 14 14 LEU HG H 1.578 0.030 1 84 14 14 LEU C C 177.204 0.300 1 85 14 14 LEU CA C 55.117 0.300 1 86 14 14 LEU CB C 42.271 0.300 1 87 14 14 LEU CD1 C 25.038 0.300 2 88 14 14 LEU CD2 C 23.335 0.300 2 89 14 14 LEU CG C 26.932 0.300 1 90 14 14 LEU N N 122.151 0.300 1 91 15 15 ASN H H 8.507 0.030 1 92 15 15 ASN HA H 4.601 0.030 1 93 15 15 ASN HB2 H 2.743 0.030 1 94 15 15 ASN HB3 H 2.743 0.030 1 95 15 15 ASN HD21 H 6.894 0.030 2 96 15 15 ASN HD22 H 7.551 0.030 2 97 15 15 ASN C C 174.757 0.300 1 98 15 15 ASN CA C 53.735 0.300 1 99 15 15 ASN CB C 38.932 0.300 1 100 15 15 ASN N N 119.575 0.300 1 101 15 15 ASN ND2 N 112.349 0.300 1 102 16 16 GLN H H 7.965 0.030 1 103 16 16 GLN HA H 4.645 0.030 1 104 16 16 GLN HB2 H 2.048 0.030 2 105 16 16 GLN HB3 H 1.904 0.030 2 106 16 16 GLN HE21 H 6.866 0.030 2 107 16 16 GLN HE22 H 7.528 0.030 2 108 16 16 GLN HG2 H 2.334 0.030 1 109 16 16 GLN HG3 H 2.334 0.030 1 110 16 16 GLN C C 173.138 0.300 1 111 16 16 GLN CA C 53.284 0.300 1 112 16 16 GLN CB C 29.308 0.300 1 113 16 16 GLN CG C 33.383 0.300 1 114 16 16 GLN N N 120.153 0.300 1 115 16 16 GLN NE2 N 112.380 0.300 1 116 17 17 PRO HA H 4.525 0.030 1 117 17 17 PRO HB2 H 2.232 0.030 2 118 17 17 PRO HB3 H 1.807 0.030 2 119 17 17 PRO HD2 H 3.739 0.030 2 120 17 17 PRO HD3 H 3.615 0.030 2 121 17 17 PRO HG2 H 1.997 0.030 2 122 17 17 PRO HG3 H 1.956 0.030 2 123 17 17 PRO C C 176.399 0.300 1 124 17 17 PRO CA C 62.995 0.300 1 125 17 17 PRO CB C 32.547 0.300 1 126 17 17 PRO CD C 50.663 0.300 1 127 17 17 PRO CG C 27.278 0.300 1 128 18 18 ILE H H 8.225 0.030 1 129 18 18 ILE HA H 4.383 0.030 1 130 18 18 ILE HB H 1.787 0.030 1 131 18 18 ILE HD1 H 0.753 0.030 1 132 18 18 ILE HG12 H 1.483 0.030 2 133 18 18 ILE HG13 H 1.075 0.030 2 134 18 18 ILE HG2 H 0.848 0.030 1 135 18 18 ILE C C 174.279 0.300 1 136 18 18 ILE CA C 60.236 0.300 1 137 18 18 ILE CB C 40.474 0.300 1 138 18 18 ILE CD1 C 13.680 0.300 1 139 18 18 ILE CG1 C 26.900 0.300 1 140 18 18 ILE CG2 C 17.624 0.300 1 141 18 18 ILE N N 119.882 0.300 1 142 19 19 GLU H H 8.476 0.030 1 143 19 19 GLU HA H 5.335 0.030 1 144 19 19 GLU HB2 H 1.892 0.030 2 145 19 19 GLU HB3 H 1.833 0.030 2 146 19 19 GLU HG2 H 2.143 0.030 2 147 19 19 GLU HG3 H 2.079 0.030 2 148 19 19 GLU C C 175.928 0.300 1 149 19 19 GLU CA C 54.822 0.300 1 150 19 19 GLU CB C 32.566 0.300 1 151 19 19 GLU CG C 37.151 0.300 1 152 19 19 GLU N N 124.707 0.300 1 153 20 20 VAL H H 8.894 0.030 1 154 20 20 VAL HA H 4.952 0.030 1 155 20 20 VAL HB H 2.134 0.030 1 156 20 20 VAL HG1 H 1.019 0.030 1 157 20 20 VAL HG2 H 0.676 0.030 1 158 20 20 VAL C C 174.423 0.300 1 159 20 20 VAL CA C 58.496 0.300 1 160 20 20 VAL CB C 35.054 0.300 1 161 20 20 VAL CG1 C 22.586 0.300 2 162 20 20 VAL CG2 C 19.196 0.300 2 163 20 20 VAL N N 115.255 0.300 1 164 21 21 THR H H 8.497 0.030 1 165 21 21 THR HA H 4.961 0.030 1 166 21 21 THR HB H 3.692 0.030 1 167 21 21 THR HG2 H 0.982 0.030 1 168 21 21 THR C C 174.492 0.300 1 169 21 21 THR CA C 61.258 0.300 1 170 21 21 THR CB C 70.541 0.300 1 171 21 21 THR CG2 C 21.265 0.300 1 172 21 21 THR N N 116.368 0.300 1 173 22 22 ALA H H 8.923 0.030 1 174 22 22 ALA HA H 4.289 0.030 1 175 22 22 ALA HB H 1.377 0.030 1 176 22 22 ALA C C 178.487 0.300 1 177 22 22 ALA CA C 52.589 0.300 1 178 22 22 ALA CB C 20.299 0.300 1 179 22 22 ALA N N 127.907 0.300 1 180 23 23 LEU H H 9.540 0.030 1 181 23 23 LEU HA H 3.946 0.030 1 182 23 23 LEU HB2 H 0.911 0.030 2 183 23 23 LEU HB3 H 0.520 0.030 2 184 23 23 LEU HD1 H 0.612 0.030 1 185 23 23 LEU HD2 H 0.631 0.030 1 186 23 23 LEU HG H 1.125 0.030 1 187 23 23 LEU C C 175.444 0.300 1 188 23 23 LEU CA C 55.716 0.300 1 189 23 23 LEU CB C 43.466 0.300 1 190 23 23 LEU CD1 C 25.229 0.300 2 191 23 23 LEU CD2 C 22.700 0.300 2 192 23 23 LEU CG C 26.695 0.300 1 193 23 23 LEU N N 127.822 0.300 1 194 24 24 TYR H H 7.123 0.030 1 195 24 24 TYR HA H 4.916 0.030 1 196 24 24 TYR HB2 H 3.279 0.030 2 197 24 24 TYR HB3 H 2.377 0.030 2 198 24 24 TYR HD1 H 6.689 0.030 1 199 24 24 TYR HD2 H 6.689 0.030 1 200 24 24 TYR HE1 H 6.646 0.030 1 201 24 24 TYR HE2 H 6.646 0.030 1 202 24 24 TYR C C 174.002 0.300 1 203 24 24 TYR CA C 53.735 0.300 1 204 24 24 TYR CB C 42.108 0.300 1 205 24 24 TYR CD1 C 133.202 0.300 1 206 24 24 TYR CD2 C 133.202 0.300 1 207 24 24 TYR CE1 C 117.559 0.300 1 208 24 24 TYR CE2 C 117.559 0.300 1 209 24 24 TYR N N 113.660 0.300 1 210 25 25 SER H H 8.668 0.030 1 211 25 25 SER HA H 4.594 0.030 1 212 25 25 SER HB2 H 4.092 0.030 2 213 25 25 SER HB3 H 3.963 0.030 2 214 25 25 SER C C 172.786 0.300 1 215 25 25 SER CA C 58.381 0.300 1 216 25 25 SER CB C 63.590 0.300 1 217 25 25 SER N N 114.721 0.300 1 218 26 26 PHE H H 8.280 0.030 1 219 26 26 PHE HA H 4.706 0.030 1 220 26 26 PHE HB2 H 2.314 0.030 2 221 26 26 PHE HB3 H 1.078 0.030 2 222 26 26 PHE HD1 H 7.023 0.030 1 223 26 26 PHE HD2 H 7.023 0.030 1 224 26 26 PHE HE1 H 7.371 0.030 1 225 26 26 PHE HE2 H 7.371 0.030 1 226 26 26 PHE HZ H 7.467 0.030 1 227 26 26 PHE C C 173.230 0.300 1 228 26 26 PHE CA C 56.861 0.300 1 229 26 26 PHE CB C 42.140 0.300 1 230 26 26 PHE CD1 C 132.305 0.300 1 231 26 26 PHE CD2 C 132.305 0.300 1 232 26 26 PHE CE1 C 130.820 0.300 1 233 26 26 PHE CE2 C 130.820 0.300 1 234 26 26 PHE CZ C 129.493 0.300 1 235 26 26 PHE N N 123.929 0.300 1 236 27 27 GLU H H 7.927 0.030 1 237 27 27 GLU HA H 4.195 0.030 1 238 27 27 GLU HB2 H 1.816 0.030 2 239 27 27 GLU HB3 H 1.635 0.030 2 240 27 27 GLU HG2 H 2.035 0.030 1 241 27 27 GLU HG3 H 2.035 0.030 1 242 27 27 GLU C C 175.459 0.300 1 243 27 27 GLU CA C 54.191 0.300 1 244 27 27 GLU CB C 30.097 0.300 1 245 27 27 GLU CG C 36.100 0.300 1 246 27 27 GLU N N 127.822 0.300 1 247 28 28 GLY H H 6.855 0.030 1 248 28 28 GLY HA2 H 3.748 0.030 2 249 28 28 GLY HA3 H 3.575 0.030 2 250 28 28 GLY C C 173.826 0.300 1 251 28 28 GLY CA C 46.603 0.300 1 252 28 28 GLY N N 109.366 0.300 1 253 29 29 GLN H H 9.130 0.030 1 254 29 29 GLN HA H 4.407 0.030 1 255 29 29 GLN HB2 H 2.281 0.030 2 256 29 29 GLN HB3 H 2.005 0.030 2 257 29 29 GLN HE21 H 7.469 0.030 2 258 29 29 GLN HE22 H 6.851 0.030 2 259 29 29 GLN HG2 H 2.393 0.030 1 260 29 29 GLN HG3 H 2.393 0.030 1 261 29 29 GLN C C 176.107 0.300 1 262 29 29 GLN CA C 55.780 0.300 1 263 29 29 GLN CB C 30.996 0.300 1 264 29 29 GLN CG C 34.052 0.300 1 265 29 29 GLN N N 119.862 0.300 1 266 29 29 GLN NE2 N 113.028 0.300 1 267 30 30 GLN H H 8.437 0.030 1 268 30 30 GLN HA H 4.772 0.030 1 269 30 30 GLN HB2 H 2.053 0.030 2 270 30 30 GLN HB3 H 2.007 0.030 2 271 30 30 GLN HE21 H 6.664 0.030 2 272 30 30 GLN HE22 H 7.827 0.030 2 273 30 30 GLN HG2 H 2.332 0.030 2 274 30 30 GLN HG3 H 2.380 0.030 2 275 30 30 GLN C C 174.528 0.300 1 276 30 30 GLN CA C 53.211 0.300 1 277 30 30 GLN CB C 28.485 0.300 1 278 30 30 GLN CG C 33.166 0.300 1 279 30 30 GLN N N 120.239 0.300 1 280 30 30 GLN NE2 N 113.028 0.300 1 281 31 31 PRO HA H 4.386 0.030 1 282 31 31 PRO HB2 H 2.364 0.030 2 283 31 31 PRO HB3 H 1.909 0.030 2 284 31 31 PRO HD2 H 3.671 0.030 2 285 31 31 PRO HD3 H 3.841 0.030 2 286 31 31 PRO HG2 H 2.151 0.030 2 287 31 31 PRO HG3 H 2.017 0.030 2 288 31 31 PRO C C 178.049 0.300 1 289 31 31 PRO CA C 64.292 0.300 1 290 31 31 PRO CB C 31.400 0.300 1 291 31 31 PRO CD C 50.616 0.300 1 292 31 31 PRO CG C 27.800 0.300 1 293 32 32 GLY H H 8.837 0.030 1 294 32 32 GLY HA2 H 4.301 0.030 2 295 32 32 GLY HA3 H 4.006 0.030 2 296 32 32 GLY C C 174.506 0.300 1 297 32 32 GLY CA C 45.138 0.300 1 298 32 32 GLY N N 112.590 0.300 1 299 33 33 ASP H H 7.829 0.030 1 300 33 33 ASP HA H 5.278 0.030 1 301 33 33 ASP HB2 H 2.939 0.030 2 302 33 33 ASP HB3 H 2.841 0.030 2 303 33 33 ASP C C 177.218 0.300 1 304 33 33 ASP CA C 54.502 0.300 1 305 33 33 ASP CB C 41.603 0.300 1 306 33 33 ASP N N 122.783 0.300 1 307 34 34 LEU H H 9.714 0.030 1 308 34 34 LEU HA H 4.458 0.030 1 309 34 34 LEU HB2 H 1.974 0.030 2 310 34 34 LEU HB3 H 1.140 0.030 2 311 34 34 LEU HD1 H 0.742 0.030 1 312 34 34 LEU HD2 H 0.927 0.030 1 313 34 34 LEU HG H 1.699 0.030 1 314 34 34 LEU C C 173.221 0.300 1 315 34 34 LEU CA C 54.040 0.300 1 316 34 34 LEU CB C 44.200 0.300 1 317 34 34 LEU CD1 C 25.855 0.300 2 318 34 34 LEU CD2 C 23.554 0.300 2 319 34 34 LEU CG C 27.019 0.300 1 320 34 34 LEU N N 126.913 0.300 1 321 35 35 ASN H H 7.690 0.030 1 322 35 35 ASN HA H 4.930 0.030 1 323 35 35 ASN HB2 H 2.662 0.030 1 324 35 35 ASN HB3 H 2.662 0.030 1 325 35 35 ASN HD21 H 7.151 0.030 2 326 35 35 ASN HD22 H 7.365 0.030 2 327 35 35 ASN C C 175.017 0.300 1 328 35 35 ASN CA C 52.410 0.300 1 329 35 35 ASN CB C 40.905 0.300 1 330 35 35 ASN N N 118.815 0.300 1 331 35 35 ASN ND2 N 113.130 0.300 1 332 36 36 PHE H H 8.336 0.030 1 333 36 36 PHE HA H 4.799 0.030 1 334 36 36 PHE HB2 H 3.221 0.030 1 335 36 36 PHE HB3 H 3.221 0.030 1 336 36 36 PHE HD1 H 6.725 0.030 1 337 36 36 PHE HD2 H 6.725 0.030 1 338 36 36 PHE HE1 H 7.222 0.030 1 339 36 36 PHE HE2 H 7.222 0.030 1 340 36 36 PHE HZ H 6.593 0.030 1 341 36 36 PHE C C 174.355 0.300 1 342 36 36 PHE CA C 56.217 0.300 1 343 36 36 PHE CB C 40.407 0.300 1 344 36 36 PHE CD1 C 132.732 0.300 1 345 36 36 PHE CD2 C 132.732 0.300 1 346 36 36 PHE CE1 C 131.264 0.300 1 347 36 36 PHE CE2 C 131.264 0.300 1 348 36 36 PHE CZ C 127.718 0.300 1 349 36 36 PHE N N 114.699 0.300 1 350 37 37 GLN H H 9.581 0.030 1 351 37 37 GLN HA H 4.867 0.030 1 352 37 37 GLN HB2 H 2.096 0.030 2 353 37 37 GLN HB3 H 1.930 0.030 2 354 37 37 GLN HE21 H 7.608 0.030 2 355 37 37 GLN HE22 H 6.885 0.030 2 356 37 37 GLN HG2 H 2.381 0.030 1 357 37 37 GLN HG3 H 2.381 0.030 1 358 37 37 GLN C C 175.438 0.300 1 359 37 37 GLN CA C 53.181 0.300 1 360 37 37 GLN CB C 31.809 0.300 1 361 37 37 GLN CG C 34.265 0.300 1 362 37 37 GLN N N 120.121 0.300 1 363 37 37 GLN NE2 N 113.356 0.300 1 364 38 38 ALA H H 8.141 0.030 1 365 38 38 ALA HA H 3.430 0.030 1 366 38 38 ALA HB H 1.203 0.030 1 367 38 38 ALA C C 177.978 0.300 1 368 38 38 ALA CA C 53.953 0.300 1 369 38 38 ALA CB C 17.915 0.300 1 370 38 38 ALA N N 123.929 0.300 1 371 39 39 GLY H H 8.858 0.030 1 372 39 39 GLY HA2 H 4.407 0.030 2 373 39 39 GLY HA3 H 3.402 0.030 2 374 39 39 GLY C C 174.430 0.300 1 375 39 39 GLY CA C 44.807 0.300 1 376 39 39 GLY N N 111.814 0.300 1 377 40 40 ASP H H 8.226 0.030 1 378 40 40 ASP HA H 4.598 0.030 1 379 40 40 ASP HB2 H 2.863 0.030 2 380 40 40 ASP HB3 H 2.351 0.030 2 381 40 40 ASP C C 174.944 0.300 1 382 40 40 ASP CA C 55.713 0.300 1 383 40 40 ASP CB C 41.624 0.300 1 384 40 40 ASP N N 121.748 0.300 1 385 41 41 ARG H H 8.295 0.030 1 386 41 41 ARG HA H 5.059 0.030 1 387 41 41 ARG HB2 H 1.683 0.030 1 388 41 41 ARG HB3 H 1.683 0.030 1 389 41 41 ARG HD2 H 3.116 0.030 1 390 41 41 ARG HD3 H 3.116 0.030 1 391 41 41 ARG HG2 H 1.584 0.030 2 392 41 41 ARG HG3 H 1.543 0.030 2 393 41 41 ARG C C 175.399 0.300 1 394 41 41 ARG CA C 54.383 0.300 1 395 41 41 ARG CB C 30.569 0.300 1 396 41 41 ARG CD C 43.256 0.300 1 397 41 41 ARG CG C 27.052 0.300 1 398 41 41 ARG N N 120.383 0.300 1 399 42 42 ILE H H 8.678 0.030 1 400 42 42 ILE HA H 4.069 0.030 1 401 42 42 ILE HB H 1.056 0.030 1 402 42 42 ILE HD1 H -0.636 0.030 1 403 42 42 ILE HG12 H 0.905 0.030 2 404 42 42 ILE HG13 H 0.340 0.030 2 405 42 42 ILE HG2 H 0.384 0.030 1 406 42 42 ILE C C 175.519 0.300 1 407 42 42 ILE CA C 60.473 0.300 1 408 42 42 ILE CB C 41.787 0.300 1 409 42 42 ILE CD1 C 13.835 0.300 1 410 42 42 ILE CG1 C 28.756 0.300 1 411 42 42 ILE CG2 C 18.014 0.300 1 412 42 42 ILE N N 126.784 0.300 1 413 43 43 THR H H 8.442 0.030 1 414 43 43 THR HA H 4.684 0.030 1 415 43 43 THR HB H 4.094 0.030 1 416 43 43 THR HG2 H 1.157 0.030 1 417 43 43 THR C C 173.924 0.300 1 418 43 43 THR CA C 62.833 0.300 1 419 43 43 THR CB C 69.496 0.300 1 420 43 43 THR CG2 C 21.500 0.300 1 421 43 43 THR N N 123.799 0.300 1 422 44 44 VAL H H 9.454 0.030 1 423 44 44 VAL HA H 4.242 0.030 1 424 44 44 VAL HB H 2.102 0.030 1 425 44 44 VAL HG1 H 1.164 0.030 1 426 44 44 VAL HG2 H 0.846 0.030 1 427 44 44 VAL C C 175.255 0.300 1 428 44 44 VAL CA C 64.143 0.300 1 429 44 44 VAL CB C 31.983 0.300 1 430 44 44 VAL CG1 C 24.912 0.300 2 431 44 44 VAL CG2 C 22.243 0.300 2 432 44 44 VAL N N 129.768 0.300 1 433 45 45 ILE H H 9.005 0.030 1 434 45 45 ILE HA H 4.367 0.030 1 435 45 45 ILE HB H 1.761 0.030 1 436 45 45 ILE HD1 H 0.792 0.030 1 437 45 45 ILE HG12 H 1.398 0.030 2 438 45 45 ILE HG13 H 0.964 0.030 2 439 45 45 ILE HG2 H 0.876 0.030 1 440 45 45 ILE C C 176.414 0.300 1 441 45 45 ILE CA C 61.479 0.300 1 442 45 45 ILE CB C 39.174 0.300 1 443 45 45 ILE CD1 C 13.243 0.300 1 444 45 45 ILE CG1 C 26.848 0.300 1 445 45 45 ILE CG2 C 17.548 0.300 1 446 45 45 ILE N N 124.059 0.300 1 447 46 46 SER H H 7.772 0.030 1 448 46 46 SER HA H 4.649 0.030 1 449 46 46 SER HB2 H 3.808 0.030 1 450 46 46 SER HB3 H 3.808 0.030 1 451 46 46 SER C C 171.968 0.300 1 452 46 46 SER CA C 57.984 0.300 1 453 46 46 SER CB C 64.754 0.300 1 454 46 46 SER N N 115.448 0.300 1 455 47 47 LYS H H 8.405 0.030 1 456 47 47 LYS HA H 4.198 0.030 1 457 47 47 LYS HB2 H 0.846 0.030 2 458 47 47 LYS HB3 H 0.046 0.030 2 459 47 47 LYS HD2 H 1.295 0.030 2 460 47 47 LYS HD3 H 0.824 0.030 2 461 47 47 LYS HE2 H 2.540 0.030 2 462 47 47 LYS HE3 H 2.110 0.030 2 463 47 47 LYS HG2 H 0.601 0.030 2 464 47 47 LYS HG3 H 0.890 0.030 2 465 47 47 LYS C C 174.603 0.300 1 466 47 47 LYS CA C 54.936 0.300 1 467 47 47 LYS CB C 33.133 0.300 1 468 47 47 LYS CD C 28.525 0.300 1 469 47 47 LYS CE C 40.394 0.300 1 470 47 47 LYS CG C 20.926 0.300 1 471 47 47 LYS N N 120.703 0.300 1 472 48 48 THR H H 6.519 0.030 1 473 48 48 THR HA H 4.579 0.030 1 474 48 48 THR HB H 4.535 0.030 1 475 48 48 THR HG2 H 1.130 0.030 1 476 48 48 THR C C 174.135 0.300 1 477 48 48 THR CA C 59.682 0.300 1 478 48 48 THR CB C 70.320 0.300 1 479 48 48 THR CG2 C 21.590 0.300 1 480 48 48 THR N N 110.981 0.300 1 481 49 49 ASP H H 8.329 0.030 1 482 49 49 ASP HA H 4.703 0.030 1 483 49 49 ASP HB2 H 2.815 0.030 2 484 49 49 ASP HB3 H 2.646 0.030 2 485 49 49 ASP C C 176.306 0.300 1 486 49 49 ASP CA C 54.466 0.300 1 487 49 49 ASP CB C 41.045 0.300 1 488 49 49 ASP N N 117.011 0.300 1 489 50 50 SER H H 8.273 0.030 1 490 50 50 SER HA H 4.806 0.030 1 491 50 50 SER HB2 H 3.813 0.030 2 492 50 50 SER HB3 H 3.896 0.030 2 493 50 50 SER C C 175.124 0.300 1 494 50 50 SER CA C 56.945 0.300 1 495 50 50 SER CB C 64.467 0.300 1 496 50 50 SER N N 113.756 0.300 1 497 51 51 HIS HA H 4.097 0.030 1 498 51 51 HIS HB2 H 2.800 0.030 2 499 51 51 HIS HB3 H 2.746 0.030 2 500 51 51 HIS HD2 H 6.718 0.030 1 501 51 51 HIS HE1 H 7.751 0.030 1 502 51 51 HIS C C 173.548 0.300 1 503 51 51 HIS CA C 56.756 0.300 1 504 51 51 HIS CB C 28.629 0.300 1 505 51 51 HIS CD2 C 121.640 0.300 1 506 51 51 HIS CE1 C 137.458 0.300 1 507 52 52 PHE H H 7.966 0.030 1 508 52 52 PHE HA H 4.563 0.030 1 509 52 52 PHE HB2 H 3.347 0.030 2 510 52 52 PHE HB3 H 2.742 0.030 2 511 52 52 PHE HD1 H 7.215 0.030 1 512 52 52 PHE HD2 H 7.215 0.030 1 513 52 52 PHE HE1 H 7.371 0.030 1 514 52 52 PHE HE2 H 7.371 0.030 1 515 52 52 PHE HZ H 7.318 0.030 1 516 52 52 PHE C C 175.671 0.300 1 517 52 52 PHE CA C 57.685 0.300 1 518 52 52 PHE CB C 38.940 0.300 1 519 52 52 PHE CD1 C 131.220 0.300 1 520 52 52 PHE CD2 C 131.220 0.300 1 521 52 52 PHE CE1 C 131.234 0.300 1 522 52 52 PHE CE2 C 131.234 0.300 1 523 52 52 PHE CZ C 129.660 0.300 1 524 52 52 PHE N N 116.520 0.300 1 525 53 53 ASP H H 7.080 0.030 1 526 53 53 ASP HA H 4.881 0.030 1 527 53 53 ASP HB2 H 2.978 0.030 2 528 53 53 ASP HB3 H 2.729 0.030 2 529 53 53 ASP C C 174.388 0.300 1 530 53 53 ASP CA C 53.820 0.300 1 531 53 53 ASP CB C 42.761 0.300 1 532 53 53 ASP N N 119.304 0.300 1 533 54 54 TRP H H 8.554 0.030 1 534 54 54 TRP HA H 4.853 0.030 1 535 54 54 TRP HB2 H 2.921 0.030 2 536 54 54 TRP HB3 H 2.886 0.030 2 537 54 54 TRP HD1 H 7.258 0.030 1 538 54 54 TRP HE1 H 10.142 0.030 1 539 54 54 TRP HE3 H 7.123 0.030 1 540 54 54 TRP HH2 H 7.358 0.030 1 541 54 54 TRP HZ2 H 7.439 0.030 1 542 54 54 TRP HZ3 H 7.080 0.030 1 543 54 54 TRP C C 175.955 0.300 1 544 54 54 TRP CA C 56.928 0.300 1 545 54 54 TRP CB C 28.581 0.300 1 546 54 54 TRP CD1 C 125.830 0.300 1 547 54 54 TRP CE3 C 119.800 0.300 1 548 54 54 TRP CH2 C 124.675 0.300 1 549 54 54 TRP CZ2 C 114.279 0.300 1 550 54 54 TRP CZ3 C 121.536 0.300 1 551 54 54 TRP N N 119.605 0.300 1 552 54 54 TRP NE1 N 130.254 0.300 1 553 55 55 TRP H H 8.199 0.030 1 554 55 55 TRP HA H 5.122 0.030 1 555 55 55 TRP HB2 H 3.236 0.030 2 556 55 55 TRP HB3 H 2.152 0.030 2 557 55 55 TRP HD1 H 6.968 0.030 1 558 55 55 TRP HE1 H 9.685 0.030 1 559 55 55 TRP HE3 H 7.355 0.030 1 560 55 55 TRP HH2 H 6.880 0.030 1 561 55 55 TRP HZ2 H 6.967 0.030 1 562 55 55 TRP HZ3 H 6.844 0.030 1 563 55 55 TRP C C 172.736 0.300 1 564 55 55 TRP CA C 52.375 0.300 1 565 55 55 TRP CB C 32.773 0.300 1 566 55 55 TRP CD1 C 121.938 0.300 1 567 55 55 TRP CE3 C 119.560 0.300 1 568 55 55 TRP CH2 C 124.593 0.300 1 569 55 55 TRP CZ2 C 115.101 0.300 1 570 55 55 TRP CZ3 C 120.910 0.300 1 571 55 55 TRP N N 124.901 0.300 1 572 55 55 TRP NE1 N 126.788 0.300 1 573 56 56 GLU H H 8.520 0.030 1 574 56 56 GLU HA H 5.265 0.030 1 575 56 56 GLU HB2 H 2.141 0.030 2 576 56 56 GLU HB3 H 1.826 0.030 2 577 56 56 GLU HG2 H 2.096 0.030 2 578 56 56 GLU HG3 H 2.213 0.030 2 579 56 56 GLU C C 177.059 0.300 1 580 56 56 GLU CA C 54.848 0.300 1 581 56 56 GLU CB C 33.595 0.300 1 582 56 56 GLU CG C 36.460 0.300 1 583 56 56 GLU N N 118.601 0.300 1 584 57 57 GLY H H 9.769 0.030 1 585 57 57 GLY HA2 H 5.384 0.030 2 586 57 57 GLY HA3 H 3.784 0.030 2 587 57 57 GLY C C 169.745 0.300 1 588 57 57 GLY CA C 45.796 0.300 1 589 57 57 GLY N N 113.701 0.300 1 590 58 58 LYS H H 9.143 0.030 1 591 58 58 LYS HA H 5.635 0.030 1 592 58 58 LYS HB2 H 1.780 0.030 2 593 58 58 LYS HB3 H 1.581 0.030 2 594 58 58 LYS HD2 H 1.612 0.030 1 595 58 58 LYS HD3 H 1.612 0.030 1 596 58 58 LYS HE2 H 2.866 0.030 1 597 58 58 LYS HE3 H 2.866 0.030 1 598 58 58 LYS HG2 H 1.453 0.030 2 599 58 58 LYS HG3 H 1.300 0.030 2 600 58 58 LYS C C 175.181 0.300 1 601 58 58 LYS CA C 54.526 0.300 1 602 58 58 LYS CB C 36.945 0.300 1 603 58 58 LYS CD C 29.746 0.300 1 604 58 58 LYS CE C 41.906 0.300 1 605 58 58 LYS CG C 24.648 0.300 1 606 58 58 LYS N N 117.989 0.300 1 607 59 59 LEU H H 8.837 0.030 1 608 59 59 LEU HA H 4.665 0.030 1 609 59 59 LEU HB2 H 1.892 0.030 2 610 59 59 LEU HB3 H 1.465 0.030 2 611 59 59 LEU HD1 H 1.079 0.030 1 612 59 59 LEU HD2 H 1.026 0.030 1 613 59 59 LEU HG H 1.412 0.030 1 614 59 59 LEU C C 175.500 0.300 1 615 59 59 LEU CA C 54.990 0.300 1 616 59 59 LEU CB C 45.983 0.300 1 617 59 59 LEU CD1 C 27.400 0.300 2 618 59 59 LEU CD2 C 23.668 0.300 2 619 59 59 LEU CG C 27.800 0.300 1 620 59 59 LEU N N 124.807 0.300 1 621 60 60 ARG H H 9.786 0.030 1 622 60 60 ARG HA H 3.921 0.030 1 623 60 60 ARG HB2 H 1.992 0.030 1 624 60 60 ARG HB3 H 1.992 0.030 1 625 60 60 ARG HD2 H 3.427 0.030 2 626 60 60 ARG HD3 H 3.193 0.030 2 627 60 60 ARG HG2 H 1.604 0.030 1 628 60 60 ARG HG3 H 1.604 0.030 1 629 60 60 ARG C C 176.121 0.300 1 630 60 60 ARG CA C 57.845 0.300 1 631 60 60 ARG CB C 28.674 0.300 1 632 60 60 ARG CD C 43.571 0.300 1 633 60 60 ARG CG C 29.207 0.300 1 634 60 60 ARG N N 127.043 0.300 1 635 61 61 GLY H H 8.760 0.030 1 636 61 61 GLY HA2 H 4.190 0.030 2 637 61 61 GLY HA3 H 3.715 0.030 2 638 61 61 GLY C C 173.987 0.300 1 639 61 61 GLY CA C 45.620 0.300 1 640 61 61 GLY N N 105.263 0.300 1 641 62 62 GLN H H 8.119 0.030 1 642 62 62 GLN HA H 4.774 0.030 1 643 62 62 GLN HB2 H 2.254 0.030 2 644 62 62 GLN HB3 H 2.133 0.030 2 645 62 62 GLN HE21 H 7.016 0.030 2 646 62 62 GLN HE22 H 7.618 0.030 2 647 62 62 GLN HG2 H 2.497 0.030 2 648 62 62 GLN HG3 H 2.407 0.030 2 649 62 62 GLN C C 174.750 0.300 1 650 62 62 GLN CA C 62.870 0.300 1 651 62 62 GLN CB C 31.385 0.300 1 652 62 62 GLN CG C 34.058 0.300 1 653 62 62 GLN N N 121.269 0.300 1 654 62 62 GLN NE2 N 112.380 0.300 1 655 63 63 THR H H 8.519 0.030 1 656 63 63 THR HA H 5.626 0.030 1 657 63 63 THR HB H 4.099 0.030 1 658 63 63 THR HG2 H 1.209 0.030 1 659 63 63 THR C C 174.738 0.300 1 660 63 63 THR CA C 60.549 0.300 1 661 63 63 THR CB C 71.140 0.300 1 662 63 63 THR CG2 C 21.393 0.300 1 663 63 63 THR N N 115.821 0.300 1 664 64 64 GLY H H 9.068 0.030 1 665 64 64 GLY HA2 H 4.510 0.030 2 666 64 64 GLY HA3 H 4.158 0.030 2 667 64 64 GLY C C 172.049 0.300 1 668 64 64 GLY CA C 46.209 0.300 1 669 64 64 GLY N N 111.872 0.300 1 670 65 65 ILE H H 8.633 0.030 1 671 65 65 ILE HA H 6.085 0.030 1 672 65 65 ILE HB H 2.104 0.030 1 673 65 65 ILE HD1 H 0.658 0.030 1 674 65 65 ILE HG12 H 1.898 0.030 2 675 65 65 ILE HG13 H 1.236 0.030 2 676 65 65 ILE HG2 H 0.983 0.030 1 677 65 65 ILE C C 176.375 0.300 1 678 65 65 ILE CA C 60.104 0.300 1 679 65 65 ILE CB C 42.231 0.300 1 680 65 65 ILE CD1 C 14.439 0.300 1 681 65 65 ILE CG1 C 25.511 0.300 1 682 65 65 ILE CG2 C 17.691 0.300 1 683 65 65 ILE N N 113.285 0.300 1 684 66 66 PHE H H 8.693 0.030 1 685 66 66 PHE HA H 4.691 0.030 1 686 66 66 PHE HB2 H 3.246 0.030 2 687 66 66 PHE HB3 H 2.442 0.030 2 688 66 66 PHE HD1 H 6.899 0.030 1 689 66 66 PHE HD2 H 6.899 0.030 1 690 66 66 PHE HE1 H 6.874 0.030 1 691 66 66 PHE HE2 H 6.874 0.030 1 692 66 66 PHE HZ H 7.119 0.030 1 693 66 66 PHE C C 170.076 0.300 1 694 66 66 PHE CA C 54.970 0.300 1 695 66 66 PHE CB C 39.601 0.300 1 696 66 66 PHE CD1 C 133.476 0.300 1 697 66 66 PHE CD2 C 133.476 0.300 1 698 66 66 PHE CE1 C 129.306 0.300 1 699 66 66 PHE CE2 C 129.306 0.300 1 700 66 66 PHE CZ C 127.779 0.300 1 701 66 66 PHE N N 115.846 0.300 1 702 67 67 PRO HA H 3.091 0.030 1 703 67 67 PRO HB2 H 1.447 0.030 2 704 67 67 PRO HB3 H 0.910 0.030 2 705 67 67 PRO HD2 H 1.717 0.030 2 706 67 67 PRO HD3 H 1.435 0.030 2 707 67 67 PRO HG2 H 0.664 0.030 2 708 67 67 PRO HG3 H 0.173 0.030 2 709 67 67 PRO C C 177.633 0.300 1 710 67 67 PRO CA C 61.335 0.300 1 711 67 67 PRO CB C 30.105 0.300 1 712 67 67 PRO CD C 48.805 0.300 1 713 67 67 PRO CG C 26.738 0.300 1 714 68 68 ALA H H 7.904 0.030 1 715 68 68 ALA HA H 3.146 0.030 1 716 68 68 ALA HB H -0.497 0.030 1 717 68 68 ALA C C 177.816 0.300 1 718 68 68 ALA CA C 54.361 0.300 1 719 68 68 ALA CB C 15.653 0.300 1 720 68 68 ALA N N 127.822 0.300 1 721 69 69 ASN H H 8.205 0.030 1 722 69 69 ASN HA H 4.495 0.030 1 723 69 69 ASN HB2 H 2.873 0.030 2 724 69 69 ASN HB3 H 2.559 0.030 2 725 69 69 ASN HD21 H 7.439 0.030 2 726 69 69 ASN HD22 H 6.580 0.030 2 727 69 69 ASN C C 175.596 0.300 1 728 69 69 ASN CA C 53.820 0.300 1 729 69 69 ASN CB C 35.872 0.300 1 730 69 69 ASN N N 113.016 0.300 1 731 69 69 ASN ND2 N 111.392 0.300 1 732 70 70 TYR H H 8.003 0.030 1 733 70 70 TYR HA H 4.675 0.030 1 734 70 70 TYR HB2 H 3.569 0.030 2 735 70 70 TYR HB3 H 3.419 0.030 2 736 70 70 TYR HD1 H 7.089 0.030 1 737 70 70 TYR HD2 H 7.089 0.030 1 738 70 70 TYR HE1 H 6.946 0.030 1 739 70 70 TYR HE2 H 6.946 0.030 1 740 70 70 TYR C C 175.507 0.300 1 741 70 70 TYR CA C 58.628 0.300 1 742 70 70 TYR CB C 38.234 0.300 1 743 70 70 TYR CD1 C 131.695 0.300 1 744 70 70 TYR CD2 C 131.695 0.300 1 745 70 70 TYR CE1 C 118.145 0.300 1 746 70 70 TYR CE2 C 118.145 0.300 1 747 70 70 TYR N N 119.330 0.300 1 748 71 71 VAL H H 7.526 0.030 1 749 71 71 VAL HA H 5.252 0.030 1 750 71 71 VAL HB H 1.828 0.030 1 751 71 71 VAL HG1 H 0.357 0.030 1 752 71 71 VAL HG2 H 0.976 0.030 1 753 71 71 VAL C C 173.546 0.300 1 754 71 71 VAL CA C 58.409 0.300 1 755 71 71 VAL CB C 35.379 0.300 1 756 71 71 VAL CG1 C 21.139 0.300 2 757 71 71 VAL CG2 C 18.200 0.300 2 758 71 71 VAL N N 109.944 0.300 1 759 72 72 THR H H 8.639 0.030 1 760 72 72 THR HA H 4.836 0.030 1 761 72 72 THR HB H 3.952 0.030 1 762 72 72 THR HG2 H 1.138 0.030 1 763 72 72 THR C C 173.092 0.300 1 764 72 72 THR CA C 59.014 0.300 1 765 72 72 THR CB C 70.672 0.300 1 766 72 72 THR CG2 C 19.956 0.300 1 767 72 72 THR N N 112.528 0.300 1 768 73 73 MET H H 8.719 0.030 1 769 73 73 MET HA H 4.684 0.030 1 770 73 73 MET HB2 H 2.282 0.030 2 771 73 73 MET HB3 H 2.096 0.030 2 772 73 73 MET HE H 2.109 0.030 1 773 73 73 MET HG2 H 2.772 0.030 2 774 73 73 MET HG3 H 2.661 0.030 2 775 73 73 MET C C 176.246 0.300 1 776 73 73 MET CA C 55.823 0.300 1 777 73 73 MET CB C 33.050 0.300 1 778 73 73 MET CE C 16.984 0.300 1 779 73 73 MET CG C 32.562 0.300 1 780 73 73 MET N N 124.339 0.300 1 781 74 74 ASN H H 8.633 0.030 1 782 74 74 ASN HA H 4.807 0.030 1 783 74 74 ASN HB2 H 2.863 0.030 2 784 74 74 ASN HB3 H 2.754 0.030 2 785 74 74 ASN HD21 H 6.744 0.030 2 786 74 74 ASN HD22 H 7.598 0.030 2 787 74 74 ASN C C 174.997 0.300 1 788 74 74 ASN CA C 53.232 0.300 1 789 74 74 ASN CB C 38.816 0.300 1 790 74 74 ASN N N 120.943 0.300 1 791 74 74 ASN ND2 N 111.976 0.300 1 792 75 75 SER H H 8.455 0.030 1 793 75 75 SER HA H 4.497 0.030 1 794 75 75 SER HB2 H 3.884 0.030 1 795 75 75 SER HB3 H 3.884 0.030 1 796 75 75 SER C C 174.478 0.300 1 797 75 75 SER CA C 58.257 0.300 1 798 75 75 SER CB C 64.046 0.300 1 799 75 75 SER N N 116.945 0.300 1 800 76 76 GLY H H 8.285 0.030 1 801 76 76 GLY HA2 H 4.143 0.030 2 802 76 76 GLY HA3 H 4.105 0.030 2 803 76 76 GLY C C 171.748 0.300 1 804 76 76 GLY CA C 44.668 0.300 1 805 76 76 GLY N N 110.692 0.300 1 806 77 77 PRO HA H 4.473 0.030 1 807 77 77 PRO HB2 H 2.278 0.030 2 808 77 77 PRO HB3 H 1.966 0.030 2 809 77 77 PRO HD2 H 3.602 0.030 1 810 77 77 PRO HD3 H 3.602 0.030 1 811 77 77 PRO HG2 H 2.024 0.030 1 812 77 77 PRO HG3 H 2.024 0.030 1 813 77 77 PRO C C 177.348 0.300 1 814 77 77 PRO CA C 63.160 0.300 1 815 77 77 PRO CB C 32.128 0.300 1 816 77 77 PRO CD C 49.719 0.300 1 817 77 77 PRO CG C 26.867 0.300 1 818 78 78 SER H H 8.525 0.030 1 819 78 78 SER HA H 4.476 0.030 1 820 78 78 SER HB2 H 3.890 0.030 1 821 78 78 SER HB3 H 3.890 0.030 1 822 78 78 SER C C 174.644 0.300 1 823 78 78 SER CA C 58.514 0.300 1 824 78 78 SER CB C 63.815 0.300 1 825 78 78 SER N N 116.425 0.300 1 826 79 79 SER H H 8.341 0.030 1 827 79 79 SER HA H 4.514 0.030 1 828 79 79 SER HB2 H 3.912 0.030 1 829 79 79 SER HB3 H 3.912 0.030 1 830 79 79 SER C C 173.928 0.300 1 831 79 79 SER CA C 58.352 0.300 1 832 79 79 SER CB C 64.053 0.300 1 833 79 79 SER N N 117.855 0.300 1 834 80 80 GLY H H 8.045 0.030 1 835 80 80 GLY HA2 H 3.798 0.030 1 836 80 80 GLY HA3 H 3.798 0.030 1 837 80 80 GLY C C 178.997 0.300 1 838 80 80 GLY CA C 46.252 0.300 1 839 80 80 GLY N N 116.864 0.300 1 stop_ save_