data_25088 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the Ubiquitin like domain (UBL) of DNA-damage-inducible 1 protein (Ddi1) ; _BMRB_accession_number 25088 _BMRB_flat_file_name bmr25088.str _Entry_type original _Submission_date 2014-07-14 _Accession_date 2014-07-14 _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 Nowicka Urszula . . 2 Fushman David . . 3 Chen Tony . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 465 "13C chemical shifts" 331 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-03-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25066 'UBA domain of DNA-damage-inducible 1 protein (Ddi1)' stop_ _Original_release_date 2015-03-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'DNA-Damage-Inducible 1 Protein (Ddi1) Contains an Uncharacteristic Ubiquitin-like Domain that Binds Ubiquitin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25703377 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nowicka Urszula . . 2 Zhang Daoning . . 3 Walker Olivier . . 4 Castaneda Calos A. . 5 Krutauz Daria . . 6 Chen Tony . . 7 Reis Noa . . 8 Glickman Michael H. . 9 Fushman David . . stop_ _Journal_abbreviation Structure _Journal_volume 23 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 542 _Page_last 557 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ddi1UBL _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ddi1UBL $Ddi1UBL 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_Ddi1UBL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ddi1UBL _Molecular_mass 8827.999 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; DLTISNELTGEIYGPIEVSE DMALTDLIALLQADCGFDKT KHDLYYNMDILDSNRTQSLK ELGLKTDDLLLIRGKISNS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ASP 2 3 LEU 3 4 THR 4 5 ILE 5 6 SER 6 7 ASN 7 8 GLU 8 9 LEU 9 10 THR 10 11 GLY 11 12 GLU 12 13 ILE 13 14 TYR 14 15 GLY 15 16 PRO 16 17 ILE 17 18 GLU 18 19 VAL 19 20 SER 20 21 GLU 21 22 ASP 22 23 MET 23 24 ALA 24 25 LEU 25 26 THR 26 27 ASP 27 28 LEU 28 29 ILE 29 30 ALA 30 31 LEU 31 32 LEU 32 33 GLN 33 34 ALA 34 35 ASP 35 36 CYS 36 37 GLY 37 38 PHE 38 39 ASP 39 40 LYS 40 41 THR 41 42 LYS 42 43 HIS 43 44 ASP 44 45 LEU 45 46 TYR 46 47 TYR 47 48 ASN 48 49 MET 49 50 ASP 50 51 ILE 51 52 LEU 52 53 ASP 53 54 SER 54 55 ASN 55 56 ARG 56 57 THR 57 58 GLN 58 59 SER 59 60 LEU 60 61 LYS 61 62 GLU 62 63 LEU 63 64 GLY 64 65 LEU 65 66 LYS 66 67 THR 67 68 ASP 68 69 ASP 69 70 LEU 70 71 LEU 71 72 LEU 72 73 ILE 73 74 ARG 74 75 GLY 75 76 LYS 76 77 ILE 77 78 SER 78 79 ASN 79 80 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 2MRP "Nmr Solution Structure Of The Ubiquitin Like Domain (ubl) Of Dna- Damage-inducible 1 Protein (ddi1)" 100.00 94 100.00 100.00 1.81e-47 PDB 2MWS "Structure Of The Complex Of Ubiquitin And The Ubiquitin-like (ubl) Domain Of Ddi1" 100.00 94 100.00 100.00 1.81e-47 DBJ GAA22973 "K7_Ddi1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 428 100.00 100.00 3.51e-45 EMBL CAY79329 "Ddi1p [Saccharomyces cerevisiae EC1118]" 100.00 428 100.00 100.00 4.33e-45 GB AAB64670 "Yer143wp [Saccharomyces cerevisiae]" 100.00 428 100.00 100.00 4.33e-45 GB AAB82066 "cis_acting element [Saccharomyces cerevisiae]" 100.00 428 100.00 100.00 4.33e-45 GB AAC18522 "v-SNARE-master 1 [Saccharomyces cerevisiae]" 100.00 428 100.00 100.00 4.33e-45 GB AAT92964 "YER143W [Saccharomyces cerevisiae]" 100.00 428 100.00 100.00 4.33e-45 GB AHY75700 "Ddi1p [Saccharomyces cerevisiae YJM993]" 100.00 428 100.00 100.00 4.33e-45 REF NP_011070 "Ddi1p [Saccharomyces cerevisiae S288c]" 100.00 428 100.00 100.00 4.33e-45 SP P40087 "RecName: Full=DNA damage-inducible protein 1; AltName: Full=v-SNARE-master 1" 100.00 428 100.00 100.00 4.33e-45 TPG DAA07804 "TPA: Ddi1p [Saccharomyces cerevisiae S288c]" 100.00 428 100.00 100.00 4.33e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ddi1UBL 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $Ddi1UBL 'recombinant technology' . Escherichia coli M15 pQE30 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1mM Ddi1UBL sample in pH6.8 20mM Sodium Phosphate Buffer, with 3mM TCEP, containing 5% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ddi1UBL 1 mM '[U-100% 15N]' D2O 5 % '[U-99% 2H]' H2O 95 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' TCEP 3 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1mM Ddi1UBL sample in pH6.8 20mM Sodium Phosphate Buffer, with 3mM TCEP, containing 5% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ddi1UBL 1 mM '[U-100% 13C; U-100% 15N]' D2O 5 % '[U-99% 2H]' H2O 95 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' TCEP 3 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'liquid crystal' _Details '1mM Ddi1UBL sample in liquid crystalline medium' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ddi1UBL 1 mM '[U-100% 15N]' D2O 5 % '[U-99% 2H]' H2O 45 % 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' TCEP 3 mM 'natural abundance' C12E5 5 % 'natural abundance' n-hexanol 45 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.1 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ _Details 'Computer Aided Resonance Assignment' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 'data analysis' stop_ _Details 'Bruker TopSpin program' save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details 'Ambiguous Restraints for Iterative Assignment' save_ save_TALOS _Saveframe_category software _Name TALOS _Version TALOS+ loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'backbone torsion angles prediction' stop_ _Details 'Prediction of Protein Backbone Torsion Angles from NMR Chemical Shifts' 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_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_RDC_13 _Saveframe_category NMR_applied_experiment _Experiment_name RDC _Sample_label $sample_3 save_ save_RDC_14 _Saveframe_category NMR_applied_experiment _Experiment_name RDC _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 295.5 . K pH 6.8 . pH pressure 1 . atm 'ionic strength' 10 . mM stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 315 . K pH 6.8 . pH pressure 1 . atm 'ionic strength' 10 . mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1 TMS N 15 'methyl protons' ppm 0 internal indirect . . . 0.1013291444 TMS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251450002 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 $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '3D H(CCO)NH' '3D HNCO' '3D HN(CA)CO' '3D HN(CO)CA' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ddi1UBL _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 1 ASP HA H 5.178 0.02 1 2 2 1 ASP HB2 H 2.66 0.02 2 3 2 1 ASP HB3 H 2.278 0.02 2 4 2 1 ASP H H 8.442 0.02 1 5 2 1 ASP C C 173.227 0.3 1 6 2 1 ASP CA C 51.154 0.3 1 7 2 1 ASP N N 123.242 0.3 1 8 3 2 LEU H H 9.107 0.02 1 9 3 2 LEU HA H 4.781 0.02 1 10 3 2 LEU HB2 H 1.316 0.02 1 11 3 2 LEU HB3 H 1.316 0.02 1 12 3 2 LEU HG H 1.274 0.02 1 13 3 2 LEU HD1 H 0.583 0.02 1 14 3 2 LEU HD2 H 0.583 0.02 1 15 3 2 LEU C C 173.61 0.3 1 16 3 2 LEU CA C 50.999 0.3 1 17 3 2 LEU CB C 43.261 0.3 1 18 3 2 LEU CG C 23.856 0.3 1 19 3 2 LEU CD1 C 22.633 0.3 1 20 3 2 LEU CD2 C 22.633 0.3 1 21 3 2 LEU N N 124.723 0.3 1 22 4 3 THR H H 8.563 0.02 1 23 4 3 THR HA H 4.598 0.02 1 24 4 3 THR HB H 3.776 0.02 1 25 4 3 THR HG2 H 0.914 0.02 1 26 4 3 THR C C 169.982 0.3 1 27 4 3 THR CA C 60.227 0.3 1 28 4 3 THR CB C 67.644 0.3 1 29 4 3 THR CG2 C 19.167 0.3 1 30 4 3 THR N N 121.335 0.3 1 31 5 4 ILE H H 8.881 0.02 1 32 5 4 ILE HA H 5.004 0.02 1 33 5 4 ILE HB H 2.031 0.02 1 34 5 4 ILE HG12 H 1.266 0.02 1 35 5 4 ILE HG13 H 1.266 0.02 1 36 5 4 ILE HG2 H 0.676 0.02 1 37 5 4 ILE HD1 H 0.611 0.02 1 38 5 4 ILE C C 172.638 0.3 1 39 5 4 ILE CA C 56.141 0.3 1 40 5 4 ILE CB C 37.027 0.3 1 41 5 4 ILE CG1 C 25.589 0.3 1 42 5 4 ILE CG2 C 16.313 0.3 1 43 5 4 ILE CD1 C 11.013 0.3 1 44 5 4 ILE N N 125.043 0.3 1 45 6 5 SER H H 8.701 0.02 1 46 6 5 SER HA H 4.987 0.02 1 47 6 5 SER HB2 H 3.477 0.02 2 48 6 5 SER HB3 H 3.779 0.02 2 49 6 5 SER C C 170.957 0.3 1 50 6 5 SER CA C 53.209 0.3 1 51 6 5 SER CB C 61.763 0.3 1 52 6 5 SER N N 120.377 0.3 1 53 7 6 ASN H H 8.816 0.02 1 54 7 6 ASN HA H 4.933 0.02 1 55 7 6 ASN HB2 H 2.31 0.02 2 56 7 6 ASN HB3 H 3.369 0.02 2 57 7 6 ASN HD21 H 6.412 0.02 1 58 7 6 ASN HD22 H 7.696 0.02 1 59 7 6 ASN C C 173.357 0.3 1 60 7 6 ASN CA C 49.948 0.3 1 61 7 6 ASN CB C 36.767 0.3 1 62 7 6 ASN N N 125.05 0.3 1 63 7 6 ASN ND2 N 110.694 0.3 1 64 8 7 GLU H H 8.798 0.02 1 65 8 7 GLU HA H 3.997 0.02 1 66 8 7 GLU HB2 H 1.992 0.02 1 67 8 7 GLU HB3 H 1.992 0.02 1 68 8 7 GLU HG2 H 2.11 0.02 1 69 8 7 GLU HG3 H 2.11 0.02 1 70 8 7 GLU C C 175.476 0.3 1 71 8 7 GLU CA C 55.884 0.3 1 72 8 7 GLU CB C 28.025 0.3 1 73 8 7 GLU CG C 35.216 0.3 1 74 8 7 GLU N N 124.749 0.3 1 75 9 8 LEU H H 8.427 0.02 1 76 9 8 LEU HA H 4.192 0.02 1 77 9 8 LEU HB2 H 2.039 0.02 1 78 9 8 LEU HB3 H 2.039 0.02 1 79 9 8 LEU HG H 1.569 0.02 1 80 9 8 LEU HD1 H 0.757 0.02 1 81 9 8 LEU HD2 H 0.757 0.02 1 82 9 8 LEU C C 177.076 0.3 1 83 9 8 LEU CA C 54.876 0.3 1 84 9 8 LEU CB C 38.324 0.3 1 85 9 8 LEU CG C 25.487 0.3 1 86 9 8 LEU CD1 C 22.164 0.3 1 87 9 8 LEU CD2 C 22.095 0.3 1 88 9 8 LEU N N 118.513 0.3 1 89 10 9 THR H H 7.239 0.02 1 90 10 9 THR HA H 4.29 0.02 1 91 10 9 THR HB H 4.218 0.02 1 92 10 9 THR HG2 H 1.007 0.02 1 93 10 9 THR C C 174.195 0.3 1 94 10 9 THR CA C 58.581 0.3 1 95 10 9 THR CB C 68.218 0.3 1 96 10 9 THR CG2 C 19.167 0.3 1 97 10 9 THR N N 105.721 0.3 1 98 11 10 GLY H H 8.235 0.02 1 99 11 10 GLY HA2 H 3.6 0.02 2 100 11 10 GLY HA3 H 4.044 0.02 2 101 11 10 GLY C C 171.627 0.3 1 102 11 10 GLY CA C 43.284 0.3 1 103 11 10 GLY N N 111.431 0.3 1 104 12 11 GLU H H 7.531 0.02 1 105 12 11 GLU HA H 4.084 0.02 1 106 12 11 GLU HB2 H 1.647 0.02 1 107 12 11 GLU HB3 H 1.647 0.02 1 108 12 11 GLU HG2 H 1.966 0.02 2 109 12 11 GLU HG3 H 2.04 0.02 2 110 12 11 GLU C C 172.352 0.3 1 111 12 11 GLU CA C 54.097 0.3 1 112 12 11 GLU CB C 29.675 0.3 1 113 12 11 GLU CG C 34.191 0.3 1 114 12 11 GLU N N 119.318 0.3 1 115 13 12 ILE H H 8.116 0.02 1 116 13 12 ILE HA H 4.742 0.02 1 117 13 12 ILE HB H 1.511 0.02 1 118 13 12 ILE HG12 H 1.361 0.02 1 119 13 12 ILE HG13 H 1.361 0.02 1 120 13 12 ILE HG2 H 0.915 0.02 1 121 13 12 ILE HD1 H 0.61 0.02 1 122 13 12 ILE C C 172.686 0.3 1 123 13 12 ILE CA C 57.203 0.3 1 124 13 12 ILE CB C 37.459 0.3 1 125 13 12 ILE CG1 C 24.875 0.3 1 126 13 12 ILE CG2 C 15.09 0.3 1 127 13 12 ILE CD1 C 10.095 0.3 1 128 13 12 ILE N N 121.703 0.3 1 129 14 13 TYR H H 9.281 0.02 1 130 14 13 TYR HA H 4.657 0.02 1 131 14 13 TYR HB2 H 2.715 0.02 2 132 14 13 TYR HB3 H 2.863 0.02 2 133 14 13 TYR HD1 H 6.876 0.02 1 134 14 13 TYR HD2 H 6.876 0.02 1 135 14 13 TYR HE1 H 6.577 0.02 1 136 14 13 TYR HE2 H 6.577 0.02 1 137 14 13 TYR C C 172.038 0.3 1 138 14 13 TYR CA C 54.023 0.3 1 139 14 13 TYR CB C 39.535 0.3 1 140 14 13 TYR N N 127.025 0.3 1 141 15 14 GLY H H 8.337 0.02 1 142 15 14 GLY HA2 H 3.108 0.02 2 143 15 14 GLY HA3 H 4.579 0.02 2 144 15 14 GLY C C 169.372 0.3 1 145 15 14 GLY CA C 40.829 0.3 1 146 15 14 GLY N N 109.813 0.3 1 147 16 15 PRO HA H 4.579 0.02 1 148 16 15 PRO HB2 H 2.019 0.02 1 149 16 15 PRO HB3 H 2.019 0.02 1 150 16 15 PRO HG2 H 1.676 0.02 1 151 16 15 PRO HG3 H 1.676 0.02 1 152 16 15 PRO HD2 H 3.366 0.02 1 153 16 15 PRO HD3 H 3.366 0.02 1 154 16 15 PRO C C 174.2 0.3 1 155 16 15 PRO CA C 59.728 0.3 1 156 16 15 PRO CB C 31.924 0.3 1 157 16 15 PRO CG C 22.939 0.3 1 158 16 15 PRO CD C 47.912 0.3 1 159 17 16 ILE H H 9.339 0.02 1 160 17 16 ILE HA H 4.262 0.02 1 161 17 16 ILE HB H 1.614 0.02 1 162 17 16 ILE HG12 H 0.964 0.02 2 163 17 16 ILE HG13 H 1.322 0.02 2 164 17 16 ILE HG2 H 0.616 0.02 1 165 17 16 ILE HD1 H 0.548 0.02 1 166 17 16 ILE C C 172.081 0.3 1 167 17 16 ILE CA C 57.194 0.3 1 168 17 16 ILE CB C 37.892 0.3 1 169 17 16 ILE CG1 C 24.264 0.3 1 170 17 16 ILE CG2 C 15.192 0.3 1 171 17 16 ILE CD1 C 10.911 0.3 1 172 17 16 ILE N N 122.526 0.3 1 173 18 17 GLU H H 8.373 0.02 1 174 18 17 GLU HA H 4.743 0.02 1 175 18 17 GLU HB2 H 1.645 0.02 1 176 18 17 GLU HB3 H 1.645 0.02 1 177 18 17 GLU HG2 H 1.899 0.02 1 178 18 17 GLU HG3 H 1.899 0.02 1 179 18 17 GLU C C 173.962 0.3 1 180 18 17 GLU CA C 53.597 0.3 1 181 18 17 GLU CB C 27.628 0.3 1 182 18 17 GLU CG C 34.049 0.3 1 183 18 17 GLU N N 125.668 0.3 1 184 19 18 VAL H H 8.767 0.02 1 185 19 18 VAL HA H 4.535 0.02 1 186 19 18 VAL HB H 2.003 0.02 1 187 19 18 VAL HG1 H 0.599 0.02 1 188 19 18 VAL HG2 H 0.497 0.02 1 189 19 18 VAL C C 172.45 0.3 1 190 19 18 VAL CA C 56.543 0.3 1 191 19 18 VAL CB C 32.357 0.3 1 192 19 18 VAL CG1 C 19.677 0.3 1 193 19 18 VAL CG2 C 16.619 0.3 1 194 19 18 VAL N N 119.344 0.3 1 195 20 19 SER H H 7.825 0.02 1 196 20 19 SER HA H 4.507 0.02 1 197 20 19 SER HB2 H 3.59 0.02 2 198 20 19 SER HB3 H 3.822 0.02 2 199 20 19 SER C C 173.487 0.3 1 200 20 19 SER CA C 54.397 0.3 1 201 20 19 SER CB C 62.022 0.3 1 202 20 19 SER N N 115.508 0.3 1 203 21 20 GLU H H 8.74 0.02 1 204 21 20 GLU HA H 3.875 0.02 1 205 21 20 GLU HB2 H 1.796 0.02 1 206 21 20 GLU HB3 H 1.796 0.02 1 207 21 20 GLU HG2 H 2.021 0.02 2 208 21 20 GLU HG3 H 2.148 0.02 2 209 21 20 GLU C C 172.648 0.3 1 210 21 20 GLU CA C 55.918 0.3 1 211 21 20 GLU CB C 26.648 0.3 1 212 21 20 GLU CG C 33.03 0.3 1 213 21 20 GLU N N 122.824 0.3 1 214 22 21 ASP H H 7.78 0.02 1 215 22 21 ASP HA H 4.529 0.02 1 216 22 21 ASP HB2 H 2.377 0.02 2 217 22 21 ASP HB3 H 2.632 0.02 2 218 22 21 ASP C C 173.668 0.3 1 219 22 21 ASP CA C 51.146 0.3 1 220 22 21 ASP CB C 38.584 0.3 1 221 22 21 ASP N N 114.171 0.3 1 222 23 22 MET H H 7.346 0.02 1 223 23 22 MET HA H 3.928 0.02 1 224 23 22 MET HB2 H 1.793 0.02 2 225 23 22 MET HB3 H 2.109 0.02 2 226 23 22 MET HG2 H 2.392 0.02 2 227 23 22 MET HG3 H 2.774 0.02 2 228 23 22 MET C C 172.507 0.3 1 229 23 22 MET CA C 54.455 0.3 1 230 23 22 MET CB C 31.492 0.3 1 231 23 22 MET CG C 29.714 0.3 1 232 23 22 MET N N 121.446 0.3 1 233 24 23 ALA H H 8.924 0.02 1 234 24 23 ALA HA H 4.435 0.02 1 235 24 23 ALA HB H 1.36 0.02 1 236 24 23 ALA C C 177.422 0.3 1 237 24 23 ALA CA C 49.073 0.3 1 238 24 23 ALA CB C 16.789 0.3 1 239 24 23 ALA N N 127.857 0.3 1 240 25 24 LEU H H 8.489 0.02 1 241 25 24 LEU HA H 3.78 0.02 1 242 25 24 LEU HB2 H 1.737 0.02 1 243 25 24 LEU HB3 H 1.737 0.02 1 244 25 24 LEU HG H 1.362 0.02 1 245 25 24 LEU HD1 H 1.107 0.02 1 246 25 24 LEU HD2 H 0.601 0.02 1 247 25 24 LEU C C 176.449 0.3 1 248 25 24 LEU CA C 55.833 0.3 1 249 25 24 LEU CB C 37.978 0.3 1 250 25 24 LEU CG C 24.977 0.3 1 251 25 24 LEU CD1 C 23.244 0.3 1 252 25 24 LEU CD2 C 20.9 0.3 1 253 25 24 LEU N N 124.9 0.3 1 254 26 25 THR H H 8.24 0.02 1 255 26 25 THR HA H 3.999 0.02 1 256 26 25 THR HB H 3.712 0.02 1 257 26 25 THR HG2 H 1.16 0.02 1 258 26 25 THR C C 174.844 0.3 1 259 26 25 THR CA C 63.092 0.3 1 260 26 25 THR CB C 65.553 0.3 1 261 26 25 THR CG2 C 20.085 0.3 1 262 26 25 THR N N 108.42 0.3 1 263 27 26 ASP H H 6.846 0.02 1 264 27 26 ASP HA H 4.494 0.02 1 265 27 26 ASP HB2 H 2.591 0.02 2 266 27 26 ASP HB3 H 2.765 0.02 2 267 27 26 ASP C C 176.277 0.3 1 268 27 26 ASP CA C 54.605 0.3 1 269 27 26 ASP CB C 37.978 0.3 1 270 27 26 ASP N N 121.309 0.3 1 271 28 27 LEU H H 7.662 0.02 1 272 28 27 LEU HA H 3.995 0.02 1 273 28 27 LEU HB2 H 1.905 0.02 2 274 28 27 LEU HB3 H 1.949 0.02 2 275 28 27 LEU HG H 1.199 0.02 1 276 28 27 LEU HD1 H 0.661 0.02 1 277 28 27 LEU HD2 H 0.522 0.02 1 278 28 27 LEU C C 175.671 0.3 1 279 28 27 LEU CA C 55.497 0.3 1 280 28 27 LEU CB C 38.128 0.3 1 281 28 27 LEU CG C 24.875 0.3 1 282 28 27 LEU CD1 C 23.448 0.3 1 283 28 27 LEU CD2 C 20.288 0.3 1 284 28 27 LEU N N 123.504 0.3 1 285 29 28 ILE H H 8.456 0.02 1 286 29 28 ILE HA H 3.092 0.02 1 287 29 28 ILE HB H 1.797 0.02 1 288 29 28 ILE HG12 H 1.379 0.02 1 289 29 28 ILE HG13 H 1.379 0.02 1 290 29 28 ILE HG2 H 0.812 0.02 1 291 29 28 ILE HD1 H 0.524 0.02 1 292 29 28 ILE C C 174.892 0.3 1 293 29 28 ILE CA C 62.863 0.3 1 294 29 28 ILE CB C 34.173 0.3 1 295 29 28 ILE CG1 C 27.016 0.3 1 296 29 28 ILE CG2 C 14.784 0.3 1 297 29 28 ILE CD1 C 9.687 0.3 1 298 29 28 ILE N N 118.569 0.3 1 299 30 29 ALA H H 7.448 0.02 1 300 30 29 ALA HA H 4.17 0.02 1 301 30 29 ALA HB H 1.423 0.02 1 302 30 29 ALA C C 178.482 0.3 1 303 30 29 ALA CA C 53.015 0.3 1 304 30 29 ALA CB C 15.318 0.3 1 305 30 29 ALA N N 120.577 0.3 1 306 31 30 LEU H H 7.37 0.02 1 307 31 30 LEU HA H 4.087 0.02 1 308 31 30 LEU HB2 H 1.857 0.02 1 309 31 30 LEU HB3 H 1.857 0.02 1 310 31 30 LEU HG H 1.614 0.02 1 311 31 30 LEU HD1 H 0.77 0.02 1 312 31 30 LEU HD2 H 0.77 0.02 1 313 31 30 LEU C C 176.253 0.3 1 314 31 30 LEU CA C 55.923 0.3 1 315 31 30 LEU CB C 39.449 0.3 1 316 31 30 LEU CG C 24.672 0.3 1 317 31 30 LEU CD1 C 22.429 0.3 1 318 31 30 LEU CD2 C 22.429 0.3 1 319 31 30 LEU N N 121.25 0.3 1 320 32 31 LEU H H 8.298 0.02 1 321 32 31 LEU HA H 3.651 0.02 1 322 32 31 LEU HB2 H 1.616 0.02 2 323 32 31 LEU HB3 H 1.748 0.02 2 324 32 31 LEU HG H 0.882 0.02 1 325 32 31 LEU HD1 H 0.47 0.02 1 326 32 31 LEU HD2 H 0.244 0.02 1 327 32 31 LEU C C 178.783 0.3 1 328 32 31 LEU CA C 54.969 0.3 1 329 32 31 LEU CB C 38.151 0.3 1 330 32 31 LEU CG C 26.201 0.3 1 331 32 31 LEU CD1 C 23.958 0.3 1 332 32 31 LEU CD2 C 20.798 0.3 1 333 32 31 LEU N N 117.774 0.3 1 334 33 32 GLN H H 8.824 0.02 1 335 33 32 GLN HA H 4.556 0.02 1 336 33 32 GLN HB2 H 2.104 0.02 2 337 33 32 GLN HB3 H 2.248 0.02 2 338 33 32 GLN HG2 H 2.419 0.02 2 339 33 32 GLN HG3 H 2.616 0.02 2 340 33 32 GLN HE21 H 6.83 0.02 1 341 33 32 GLN HE22 H 7.396 0.02 1 342 33 32 GLN C C 175.089 0.3 1 343 33 32 GLN CA C 56.277 0.3 1 344 33 32 GLN CB C 27.081 0.3 1 345 33 32 GLN CG C 32.113 0.3 1 346 33 32 GLN N N 120.632 0.3 1 347 33 32 GLN NE2 N 110.796 0.3 1 348 34 33 ALA H H 7.426 0.02 1 349 34 33 ALA HA H 4.093 0.02 1 350 34 33 ALA HB H 1.385 0.02 1 351 34 33 ALA C C 177.682 0.3 1 352 34 33 ALA CA C 52.55 0.3 1 353 34 33 ALA CB C 16.356 0.3 1 354 34 33 ALA N N 120.396 0.3 1 355 35 34 ASP H H 8.39 0.02 1 356 35 34 ASP HA H 4.714 0.02 1 357 35 34 ASP HB2 H 2.389 0.02 2 358 35 34 ASP HB3 H 2.452 0.02 2 359 35 34 ASP C C 175.93 0.3 1 360 35 34 ASP CA C 53.393 0.3 1 361 35 34 ASP CB C 40.4 0.3 1 362 35 34 ASP N N 113.552 0.3 1 363 36 35 CYS H H 7.565 0.02 1 364 36 35 CYS HA H 4.059 0.02 1 365 36 35 CYS HB2 H 2.288 0.02 2 366 36 35 CYS HB3 H 2.609 0.02 2 367 36 35 CYS C C 172.148 0.3 1 368 36 35 CYS CA C 54.455 0.3 1 369 36 35 CYS CB C 26.994 0.3 1 370 36 35 CYS N N 114.183 0.3 1 371 37 36 GLY H H 7.817 0.02 1 372 37 36 GLY HA2 H 3.699 0.02 1 373 37 36 GLY HA3 H 3.699 0.02 1 374 37 36 GLY C C 172.211 0.3 1 375 37 36 GLY CA C 44.002 0.3 1 376 37 36 GLY N N 106.664 0.3 1 377 38 37 PHE H H 7.271 0.02 1 378 38 37 PHE HA H 4.46 0.02 1 379 38 37 PHE HB2 H 2.255 0.02 2 380 38 37 PHE HB3 H 2.41 0.02 2 381 38 37 PHE HD1 H 6.885 0.02 1 382 38 37 PHE HD2 H 6.885 0.02 1 383 38 37 PHE HE1 H 6.993 0.02 1 384 38 37 PHE HE2 H 6.993 0.02 1 385 38 37 PHE HZ H 7.217 0.02 1 386 38 37 PHE C C 171.682 0.3 1 387 38 37 PHE CA C 55.712 0.3 1 388 38 37 PHE CB C 38.411 0.3 1 389 38 37 PHE N N 119.727 0.3 1 390 39 38 ASP H H 10.554 0.02 1 391 39 38 ASP HA H 4.539 0.02 1 392 39 38 ASP HB2 H 1.993 0.02 2 393 39 38 ASP HB3 H 2.089 0.02 2 394 39 38 ASP C C 173.724 0.3 1 395 39 38 ASP CA C 49.216 0.3 1 396 39 38 ASP CB C 39.629 0.3 1 397 39 38 ASP N N 132.964 0.3 1 398 40 39 LYS H H 8.764 0.02 1 399 40 39 LYS HA H 3.86 0.02 1 400 40 39 LYS HB2 H 1.828 0.02 1 401 40 39 LYS HB3 H 1.828 0.02 1 402 40 39 LYS HG2 H 1.283 0.02 2 403 40 39 LYS HG3 H 1.465 0.02 2 404 40 39 LYS HD2 H 1.594 0.02 2 405 40 39 LYS HD3 H 1.697 0.02 2 406 40 39 LYS HE2 H 2.83 0.02 1 407 40 39 LYS HE3 H 2.83 0.02 1 408 40 39 LYS C C 174.524 0.3 1 409 40 39 LYS CA C 55.884 0.3 1 410 40 39 LYS CB C 30.021 0.3 1 411 40 39 LYS CG C 22.225 0.3 1 412 40 39 LYS CD C 27.322 0.3 1 413 40 39 LYS CE C 39.452 0.3 1 414 40 39 LYS N N 124.102 0.3 1 415 41 40 THR H H 8.403 0.02 1 416 41 40 THR HA H 4.13 0.02 1 417 41 40 THR HB H 4.017 0.02 1 418 41 40 THR HG2 H 1.047 0.02 1 419 41 40 THR C C 173.072 0.3 1 420 41 40 THR CA C 60.987 0.3 1 421 41 40 THR CB C 66.962 0.3 1 422 41 40 THR CG2 C 19.269 0.3 1 423 41 40 THR N N 109.254 0.3 1 424 42 41 LYS H H 7.043 0.02 1 425 42 41 LYS HA H 4.233 0.02 1 426 42 41 LYS HB2 H 1.309 0.02 1 427 42 41 LYS HB3 H 1.309 0.02 1 428 42 41 LYS HG2 H 0.57 0.02 2 429 42 41 LYS HG3 H 0.842 0.02 2 430 42 41 LYS HD2 H 1.28 0.02 1 431 42 41 LYS HD3 H 1.28 0.02 1 432 42 41 LYS HE2 H 2.663 0.02 1 433 42 41 LYS HE3 H 2.663 0.02 1 434 42 41 LYS C C 173.383 0.3 1 435 42 41 LYS CA C 53.817 0.3 1 436 42 41 LYS CB C 33.389 0.3 1 437 42 41 LYS CG C 21.919 0.3 1 438 42 41 LYS CD C 26.608 0.3 1 439 42 41 LYS CE C 39.452 0.3 1 440 42 41 LYS N N 118.219 0.3 1 441 43 42 HIS H H 8.004 0.02 1 442 43 42 HIS HA H 5.377 0.02 1 443 43 42 HIS HB2 H 2.195 0.02 2 444 43 42 HIS HB3 H 2.764 0.02 2 445 43 42 HIS HD2 H 6.399 0.02 1 446 43 42 HIS HE1 H 7.605 0.02 1 447 43 42 HIS HE2 H 11.408 0.02 1 448 43 42 HIS C C 171.059 0.3 1 449 43 42 HIS CA C 51.503 0.3 1 450 43 42 HIS CB C 34.428 0.3 1 451 43 42 HIS N N 121.191 0.3 1 452 44 43 ASP H H 9.023 0.02 1 453 44 43 ASP HA H 5.114 0.02 1 454 44 43 ASP HB2 H 2.376 0.02 1 455 44 43 ASP HB3 H 2.376 0.02 1 456 44 43 ASP C C 171.777 0.3 1 457 44 43 ASP CA C 51.116 0.3 1 458 44 43 ASP CB C 44.292 0.3 1 459 44 43 ASP N N 118.132 0.3 1 460 45 44 LEU H H 9.024 0.02 1 461 45 44 LEU HA H 5.158 0.02 1 462 45 44 LEU HB2 H 1.232 0.02 2 463 45 44 LEU HB3 H 1.494 0.02 2 464 45 44 LEU HG H 1.283 0.02 1 465 45 44 LEU HD1 H 0.41 0.02 1 466 45 44 LEU HD2 H 0.259 0.02 1 467 45 44 LEU C C 172.55 0.3 1 468 45 44 LEU CA C 50.728 0.3 1 469 45 44 LEU CB C 42.389 0.3 1 470 45 44 LEU CG C 23.143 0.3 1 471 45 44 LEU CD1 C 21.614 0.3 1 472 45 44 LEU CD2 C 21.614 0.3 1 473 45 44 LEU N N 121.871 0.3 1 474 46 45 TYR H H 9.62 0.02 1 475 46 45 TYR HA H 5.074 0.02 1 476 46 45 TYR HB2 H 2.552 0.02 2 477 46 45 TYR HB3 H 2.774 0.02 2 478 46 45 TYR HD1 H 6.674 0.02 1 479 46 45 TYR HD2 H 6.674 0.02 1 480 46 45 TYR HE1 H 6.63 0.02 1 481 46 45 TYR HE2 H 6.63 0.02 1 482 46 45 TYR C C 173.178 0.3 1 483 46 45 TYR CA C 54.45 0.3 1 484 46 45 TYR CB C 39.73 0.3 1 485 46 45 TYR N N 123.28 0.3 1 486 47 46 TYR H H 8.71 0.02 1 487 47 46 TYR HA H 4.911 0.02 1 488 47 46 TYR HB2 H 2.701 0.02 1 489 47 46 TYR HB3 H 2.701 0.02 1 490 47 46 TYR HD1 H 7.085 0.02 1 491 47 46 TYR HD2 H 7.085 0.02 1 492 47 46 TYR HE1 H 6.758 0.02 1 493 47 46 TYR HE2 H 6.758 0.02 1 494 47 46 TYR C C 173.141 0.3 1 495 47 46 TYR CA C 53.83 0.3 1 496 47 46 TYR CB C 38.238 0.3 1 497 47 46 TYR N N 119.601 0.3 1 498 48 47 ASN H H 9.14 0.02 1 499 48 47 ASN HA H 3.865 0.02 1 500 48 47 ASN HB2 H 2.37 0.02 2 501 48 47 ASN HB3 H 2.647 0.02 2 502 48 47 ASN HD21 H 6.482 0.02 1 503 48 47 ASN HD22 H 7.001 0.02 1 504 48 47 ASN C C 171.951 0.3 1 505 48 47 ASN CA C 52.395 0.3 1 506 48 47 ASN CB C 34 0.3 1 507 48 47 ASN N N 127.212 0.3 1 508 48 47 ASN ND2 N 112.977 0.3 1 509 49 48 MET H H 8.422 0.02 1 510 49 48 MET HA H 4.222 0.02 1 511 49 48 MET HB2 H 2.084 0.02 2 512 49 48 MET HB3 H 2.188 0.02 2 513 49 48 MET HG2 H 2.32 0.02 2 514 49 48 MET HG3 H 2.501 0.02 2 515 49 48 MET C C 172.859 0.3 1 516 49 48 MET CA C 53.597 0.3 1 517 49 48 MET CB C 28.292 0.3 1 518 49 48 MET CG C 30.176 0.3 1 519 49 48 MET N N 113.563 0.3 1 520 50 49 ASP H H 7.934 0.02 1 521 50 49 ASP HA H 4.866 0.02 1 522 50 49 ASP HB2 H 2.501 0.02 2 523 50 49 ASP HB3 H 2.593 0.02 2 524 50 49 ASP C C 171.857 0.3 1 525 50 49 ASP CA C 50.991 0.3 1 526 50 49 ASP CB C 40.919 0.3 1 527 50 49 ASP N N 119.979 0.3 1 528 51 50 ILE H H 8.119 0.02 1 529 51 50 ILE HA H 3.341 0.02 1 530 51 50 ILE HB H 1.237 0.02 1 531 51 50 ILE HG12 H 0.956 0.02 1 532 51 50 ILE HG13 H 0.956 0.02 1 533 51 50 ILE HG2 H 0.549 0.02 1 534 51 50 ILE HD1 H 0.09 0.02 1 535 51 50 ILE C C 174.142 0.3 1 536 51 50 ILE CA C 59.141 0.3 1 537 51 50 ILE CB C 36.249 0.3 1 538 51 50 ILE CG1 C 26.914 0.3 1 539 51 50 ILE CG2 C 14.478 0.3 1 540 51 50 ILE CD1 C 11.522 0.3 1 541 51 50 ILE N N 122.114 0.3 1 542 52 51 LEU H H 8.753 0.02 1 543 52 51 LEU HA H 4.292 0.02 1 544 52 51 LEU HB2 H 1.442 0.02 1 545 52 51 LEU HB3 H 1.442 0.02 1 546 52 51 LEU HG H 1.05 0.02 1 547 52 51 LEU HD1 H 0.672 0.02 1 548 52 51 LEU HD2 H 0.548 0.02 1 549 52 51 LEU C C 172.838 0.3 1 550 52 51 LEU CA C 51.271 0.3 1 551 52 51 LEU CB C 39.708 0.3 1 552 52 51 LEU CG C 24.447 0.3 1 553 52 51 LEU CD1 C 23.267 0.3 1 554 52 51 LEU CD2 C 21.633 0.3 1 555 52 51 LEU N N 128.708 0.3 1 556 53 52 ASP H H 8.604 0.02 1 557 53 52 ASP HA H 4.566 0.02 1 558 53 52 ASP HB2 H 2.435 0.02 2 559 53 52 ASP HB3 H 2.669 0.02 2 560 53 52 ASP C C 174.438 0.3 1 561 53 52 ASP CA C 50.65 0.3 1 562 53 52 ASP CB C 39.888 0.3 1 563 53 52 ASP N N 123.38 0.3 1 564 54 53 SER H H 8.562 0.02 1 565 54 53 SER HA H 4.097 0.02 1 566 54 53 SER HB2 H 3.632 0.02 2 567 54 53 SER HB3 H 3.984 0.02 2 568 54 53 SER C C 171.835 0.3 1 569 54 53 SER CA C 57.862 0.3 1 570 54 53 SER CB C 60.725 0.3 1 571 54 53 SER N N 120.108 0.3 1 572 55 54 ASN H H 8.557 0.02 1 573 55 54 ASN HA H 4.57 0.02 1 574 55 54 ASN HB2 H 2.665 0.02 1 575 55 54 ASN HB3 H 2.722 0.02 2 576 55 54 ASN HD21 H 6.845 0.02 1 577 55 54 ASN HD22 H 7.814 0.02 1 578 55 54 ASN C C 173.335 0.3 1 579 55 54 ASN CA C 51.62 0.3 1 580 55 54 ASN CB C 36.421 0.3 1 581 55 54 ASN N N 118.035 0.3 1 582 55 54 ASN ND2 N 114.781 0.3 1 583 56 55 ARG H H 7.473 0.02 1 584 56 55 ARG HA H 4.249 0.02 1 585 56 55 ARG HB2 H 1.707 0.02 2 586 56 55 ARG HB3 H 1.861 0.02 2 587 56 55 ARG HG2 H 1.479 0.02 2 588 56 55 ARG HG3 H 1.583 0.02 2 589 56 55 ARG HD2 H 3.142 0.02 1 590 56 55 ARG HD3 H 3.142 0.02 1 591 56 55 ARG HE H 7.18 0.02 1 592 56 55 ARG C C 173.619 0.3 1 593 56 55 ARG CA C 54.295 0.3 1 594 56 55 ARG CB C 29.502 0.3 1 595 56 55 ARG CG C 24.875 0.3 1 596 56 55 ARG CD C 41.083 0.3 1 597 56 55 ARG N N 118.952 0.3 1 598 57 56 THR H H 7.98 0.02 1 599 57 56 THR HA H 4.694 0.02 1 600 57 56 THR HB H 3.862 0.02 1 601 57 56 THR HG2 H 0.971 0.02 1 602 57 56 THR C C 171.238 0.3 1 603 57 56 THR CA C 59.453 0.3 1 604 57 56 THR CB C 67.038 0.3 1 605 57 56 THR CG2 C 19.269 0.3 1 606 57 56 THR N N 115.484 0.3 1 607 58 57 GLN H H 8.158 0.02 1 608 58 57 GLN HA H 4.327 0.02 1 609 58 57 GLN HB2 H 1.898 0.02 2 610 58 57 GLN HB3 H 2.051 0.02 2 611 58 57 GLN HG2 H 2.266 0.02 1 612 58 57 GLN HG3 H 2.266 0.02 1 613 58 57 GLN HE21 H 6.674 0.02 1 614 58 57 GLN HE22 H 7.305 0.02 1 615 58 57 GLN C C 173.576 0.3 1 616 58 57 GLN CA C 54.335 0.3 1 617 58 57 GLN CB C 28.205 0.3 1 618 58 57 GLN CG C 32.011 0.3 1 619 58 57 GLN N N 122.413 0.3 1 620 58 57 GLN NE2 N 111.592 0.3 1 621 59 58 SER H H 8.397 0.02 1 622 59 58 SER HA H 4.94 0.02 1 623 59 58 SER HB2 H 3.734 0.02 2 624 59 58 SER HB3 H 3.914 0.02 2 625 59 58 SER C C 172.561 0.3 1 626 59 58 SER CA C 54.247 0.3 1 627 59 58 SER CB C 63.579 0.3 1 628 59 58 SER N N 115.282 0.3 1 629 60 59 LEU H H 8.295 0.02 1 630 60 59 LEU HA H 3.73 0.02 1 631 60 59 LEU HB2 H 1.717 0.02 1 632 60 59 LEU HB3 H 1.717 0.02 1 633 60 59 LEU HG H 1.239 0.02 1 634 60 59 LEU HD1 H 0.683 0.02 1 635 60 59 LEU HD2 H 0.479 0.02 1 636 60 59 LEU C C 177.271 0.3 1 637 60 59 LEU CA C 55.574 0.3 1 638 60 59 LEU CB C 37.284 0.3 1 639 60 59 LEU CG C 24.366 0.3 1 640 60 59 LEU CD1 C 23.448 0.3 1 641 60 59 LEU CD2 C 19.983 0.3 1 642 60 59 LEU N N 119.021 0.3 1 643 61 60 LYS H H 8.39 0.02 1 644 61 60 LYS HA H 3.911 0.02 1 645 61 60 LYS HB2 H 1.468 0.02 1 646 61 60 LYS HB3 H 1.468 0.02 1 647 61 60 LYS HG2 H 1.22 0.02 1 648 61 60 LYS HG3 H 1.22 0.02 1 649 61 60 LYS HD2 H 1.573 0.02 2 650 61 60 LYS HD3 H 1.712 0.02 2 651 61 60 LYS HE2 H 2.77 0.02 1 652 61 60 LYS HE3 H 2.77 0.02 1 653 61 60 LYS C C 176.558 0.3 1 654 61 60 LYS CA C 56.699 0.3 1 655 61 60 LYS CB C 30.281 0.3 1 656 61 60 LYS CG C 21.919 0.3 1 657 61 60 LYS CD C 27.22 0.3 1 658 61 60 LYS CE C 39.554 0.3 1 659 61 60 LYS N N 120.43 0.3 1 660 62 61 GLU H H 7.506 0.02 1 661 62 61 GLU HA H 3.883 0.02 1 662 62 61 GLU HB2 H 2.05 0.02 1 663 62 61 GLU HB3 H 2.05 0.02 1 664 62 61 GLU HG2 H 2.186 0.02 2 665 62 61 GLU HG3 H 2.227 0.02 2 666 62 61 GLU C C 175.594 0.3 1 667 62 61 GLU CA C 55.768 0.3 1 668 62 61 GLU CB C 27.686 0.3 1 669 62 61 GLU CG C 35.069 0.3 1 670 62 61 GLU N N 116.899 0.3 1 671 63 62 LEU H H 7.542 0.02 1 672 63 62 LEU HA H 4.037 0.02 1 673 63 62 LEU HB2 H 1.548 0.02 1 674 63 62 LEU HB3 H 1.548 0.02 1 675 63 62 LEU HG H 1.203 0.02 1 676 63 62 LEU HD1 H 0.596 0.02 1 677 63 62 LEU HD2 H 0.596 0.02 1 678 63 62 LEU C C 174.957 0.3 1 679 63 62 LEU CA C 53.275 0.3 1 680 63 62 LEU CB C 39.622 0.3 1 681 63 62 LEU CG C 24.56 0.3 1 682 63 62 LEU CD1 C 23.287 0.3 1 683 63 62 LEU CD2 C 20.533 0.3 1 684 63 62 LEU N N 116.728 0.3 1 685 64 63 GLY H H 7.331 0.02 1 686 64 63 GLY HA2 H 3.655 0.02 2 687 64 63 GLY HA3 H 3.823 0.02 2 688 64 63 GLY C C 172.263 0.3 1 689 64 63 GLY CA C 43.926 0.3 1 690 64 63 GLY N N 105.49 0.3 1 691 65 64 LEU H H 7.763 0.02 1 692 65 64 LEU HA H 4.033 0.02 1 693 65 64 LEU HB2 H 1.243 0.02 1 694 65 64 LEU HB3 H 1.243 0.02 1 695 65 64 LEU HG H 0.467 0.02 1 696 65 64 LEU HD1 H 0.137 0.02 1 697 65 64 LEU HD2 H 0.137 0.02 1 698 65 64 LEU C C 175.966 0.3 1 699 65 64 LEU CA C 53.182 0.3 1 700 65 64 LEU CB C 39.795 0.3 1 701 65 64 LEU CG C 24.672 0.3 1 702 65 64 LEU CD1 C 23.448 0.3 1 703 65 64 LEU CD2 C 20.798 0.3 1 704 65 64 LEU N N 118.61 0.3 1 705 66 65 LYS H H 9.141 0.02 1 706 66 65 LYS HA H 4.32 0.02 1 707 66 65 LYS HB2 H 1.906 0.02 1 708 66 65 LYS HB3 H 1.906 0.02 1 709 66 65 LYS HG2 H 1.493 0.02 1 710 66 65 LYS HG3 H 1.493 0.02 1 711 66 65 LYS HD2 H 1.627 0.02 1 712 66 65 LYS HD3 H 1.627 0.02 1 713 66 65 LYS HE2 H 2.976 0.02 1 714 66 65 LYS HE3 H 2.976 0.02 1 715 66 65 LYS C C 174.511 0.3 1 716 66 65 LYS CA C 52.86 0.3 1 717 66 65 LYS CB C 31.405 0.3 1 718 66 65 LYS CG C 22.735 0.3 1 719 66 65 LYS CD C 26.506 0.3 1 720 66 65 LYS CE C 39.859 0.3 1 721 66 65 LYS N N 122.013 0.3 1 722 67 66 THR H H 8.122 0.02 1 723 67 66 THR HA H 4.692 0.02 1 724 67 66 THR HB H 4.003 0.02 1 725 67 66 THR HG2 H 2.685 0.02 1 726 67 66 THR C C 171.6 0.3 1 727 67 66 THR CA C 62.892 0.3 1 728 67 66 THR CB C 66.569 0.3 1 729 67 66 THR N N 113.247 0.3 1 730 68 67 ASP H H 7.467 0.02 1 731 68 67 ASP HA H 4.238 0.02 1 732 68 67 ASP HB2 H 2.858 0.02 1 733 68 67 ASP HB3 H 2.858 0.02 1 734 68 67 ASP C C 172.362 0.3 1 735 68 67 ASP CA C 54.062 0.3 1 736 68 67 ASP CB C 30.484 0.3 1 737 68 67 ASP N N 118.696 0.3 1 738 69 68 ASP H H 8.152 0.02 1 739 69 68 ASP HA H 4.983 0.02 1 740 69 68 ASP HB2 H 2.442 0.02 2 741 69 68 ASP HB3 H 2.519 0.02 2 742 69 68 ASP C C 172.151 0.3 1 743 69 68 ASP CA C 50.883 0.3 1 744 69 68 ASP CB C 43.254 0.3 1 745 69 68 ASP N N 122.57 0.3 1 746 70 69 LEU H H 8.948 0.02 1 747 70 69 LEU HA H 5.298 0.02 1 748 70 69 LEU HB2 H 1.352 0.02 2 749 70 69 LEU HB3 H 1.556 0.02 2 750 70 69 LEU HG H 1.267 0.02 1 751 70 69 LEU HD1 H 0.71 0.02 1 752 70 69 LEU HD2 H 0.585 0.02 1 753 70 69 LEU C C 173.191 0.3 1 754 70 69 LEU CA C 51.813 0.3 1 755 70 69 LEU CB C 44.205 0.3 1 756 70 69 LEU CG C 24.972 0.3 1 757 70 69 LEU CD1 C 23.418 0.3 1 758 70 69 LEU CD2 C 21.717 0.3 1 759 70 69 LEU N N 122.414 0.3 1 760 71 70 LEU H H 8.612 0.02 1 761 71 70 LEU HA H 5.074 0.02 1 762 71 70 LEU HB2 H 1.427 0.02 2 763 71 70 LEU HB3 H 1.538 0.02 2 764 71 70 LEU HG H 1.32 0.02 1 765 71 70 LEU HD1 H 0.713 0.02 1 766 71 70 LEU HD2 H 0.591 0.02 1 767 71 70 LEU C C 172.492 0.3 1 768 71 70 LEU CA C 51.077 0.3 1 769 71 70 LEU CB C 43.05 0.3 1 770 71 70 LEU CG C 25.895 0.3 1 771 71 70 LEU CD1 C 24.162 0.3 1 772 71 70 LEU CD2 C 22.327 0.3 1 773 71 70 LEU N N 123.165 0.3 1 774 72 71 LEU H H 8.583 0.02 1 775 72 71 LEU HA H 5.354 0.02 1 776 72 71 LEU HB2 H 1.503 0.02 1 777 72 71 LEU HB3 H 1.503 0.02 1 778 72 71 LEU HG H 1.353 0.02 1 779 72 71 LEU HD1 H 0.691 0.02 1 780 72 71 LEU HD2 H 0.691 0.02 1 781 72 71 LEU C C 173.773 0.3 1 782 72 71 LEU CA C 50.883 0.3 1 783 72 71 LEU CB C 43.202 0.3 1 784 72 71 LEU CG C 25.181 0.3 1 785 72 71 LEU CD1 C 22.429 0.3 1 786 72 71 LEU CD2 C 22.429 0.3 1 787 72 71 LEU N N 120.371 0.3 1 788 73 72 ILE H H 8.878 0.02 1 789 73 72 ILE HA H 4.741 0.02 1 790 73 72 ILE HB H 1.467 0.02 1 791 73 72 ILE HG12 H 0.758 0.02 1 792 73 72 ILE HG13 H 0.758 0.02 1 793 73 72 ILE HG2 H 0.651 0.02 1 794 73 72 ILE HD1 H 0.513 0.02 1 795 73 72 ILE C C 172.505 0.3 1 796 73 72 ILE CA C 58.908 0.3 1 797 73 72 ILE CB C 37.719 0.3 1 798 73 72 ILE CG1 C 24.977 0.3 1 799 73 72 ILE CG2 C 14.58 0.3 1 800 73 72 ILE CD1 C 12.338 0.3 1 801 73 72 ILE N N 121.847 0.3 1 802 74 73 ARG H H 8.668 0.02 1 803 74 73 ARG HA H 4.611 0.02 1 804 74 73 ARG HB2 H 1.485 0.02 2 805 74 73 ARG HB3 H 1.823 0.02 2 806 74 73 ARG HG2 H 1.218 0.02 2 807 74 73 ARG HG3 H 1.373 0.02 2 808 74 73 ARG HD2 H 2.067 0.02 2 809 74 73 ARG HD3 H 2.231 0.02 2 810 74 73 ARG HE H 7.333 0.02 1 811 74 73 ARG C C 173.314 0.3 1 812 74 73 ARG CA C 51.697 0.3 1 813 74 73 ARG CB C 32.357 0.3 1 814 74 73 ARG CG C 25.487 0.3 1 815 74 73 ARG CD C 40.165 0.3 1 816 74 73 ARG N N 123.187 0.3 1 817 75 74 GLY H H 8.814 0.02 1 818 75 74 GLY HA2 H 3.786 0.02 2 819 75 74 GLY HA3 H 4.308 0.02 2 820 75 74 GLY C C 172.219 0.3 1 821 75 74 GLY CA C 43.06 0.3 1 822 75 74 GLY N N 106.772 0.3 1 823 76 75 LYS H H 7.829 0.02 1 824 76 75 LYS HA H 4.118 0.02 1 825 76 75 LYS HB2 H 1.542 0.02 1 826 76 75 LYS HB3 H 1.542 0.02 1 827 76 75 LYS HG2 H 0.948 0.02 1 828 76 75 LYS HG3 H 0.948 0.02 1 829 76 75 LYS HD2 H 1.274 0.02 1 830 76 75 LYS HD3 H 1.274 0.02 1 831 76 75 LYS HE2 H 2.589 0.02 2 832 76 75 LYS HE3 H 2.769 0.02 2 833 76 75 LYS C C 174.639 0.3 1 834 76 75 LYS CA C 54.76 0.3 1 835 76 75 LYS CB C 30.973 0.3 1 836 76 75 LYS CG C 22.837 0.3 1 837 76 75 LYS CD C 26.404 0.3 1 838 76 75 LYS CE C 40.063 0.3 1 839 76 75 LYS N N 122.7 0.3 1 840 77 76 ILE H H 8.308 0.02 1 841 77 76 ILE HA H 4.068 0.02 1 842 77 76 ILE HB H 1.759 0.02 1 843 77 76 ILE HG12 H 1.162 0.02 2 844 77 76 ILE HG13 H 1.408 0.02 2 845 77 76 ILE HG2 H 1.004 0.02 1 846 77 76 ILE HD1 H 0.803 0.02 1 847 77 76 ILE C C 174.066 0.3 1 848 77 76 ILE CA C 58.676 0.3 1 849 77 76 ILE CB C 36.162 0.3 1 850 77 76 ILE CG1 C 24.672 0.3 1 851 77 76 ILE CG2 C 15.09 0.3 1 852 77 76 ILE CD1 C 10.401 0.3 1 853 77 76 ILE N N 122.609 0.3 1 854 78 77 SER H H 8.311 0.02 1 855 78 77 SER HA H 4.321 0.02 1 856 78 77 SER HB2 H 3.696 0.02 1 857 78 77 SER HB3 H 3.696 0.02 1 858 78 77 SER C C 171.879 0.3 1 859 78 77 SER CA C 55.419 0.3 1 860 78 77 SER CB C 61.322 0.3 1 861 78 77 SER N N 119.421 0.3 1 862 79 78 ASN H H 8.368 0.02 1 863 79 78 ASN HA H 4.654 0.02 1 864 79 78 ASN HB2 H 2.679 0.02 1 865 79 78 ASN HB3 H 2.679 0.02 1 866 79 78 ASN HD21 H 6.807 0.02 1 867 79 78 ASN HD22 H 7.519 0.02 1 868 79 78 ASN C C 172.903 0.3 1 869 79 78 ASN CA C 50.767 0.3 1 870 79 78 ASN CB C 36.421 0.3 1 871 79 78 ASN N N 121.025 0.3 1 872 79 78 ASN ND2 N 112.071 0.3 1 873 80 79 SER H H 8.172 0.02 1 874 80 79 SER HA H 3.703 0.02 1 875 80 79 SER HB2 H 1.403 0.02 1 876 80 79 SER HB3 H 1.403 0.02 1 877 80 79 SER C C 171.906 0.3 1 878 80 79 SER CA C 56.139 0.3 1 879 80 79 SER CB C 61.33 0.3 1 880 80 79 SER N N 115.947 0.3 1 stop_ save_