data_25979 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; protein complex ; _BMRB_accession_number 25979 _BMRB_flat_file_name bmr25979.str _Entry_type original _Submission_date 2016-02-25 _Accession_date 2016-03-10 _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 Lu Xiuxiu . . 2 Walters Kylie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 734 "13C chemical shifts" 545 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-14 update author 'update assignments, etc.' 2017-10-11 update BMRB 'update entry citation' 2017-06-19 original author 'original release' stop_ _Original_release_date 2016-03-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the Rpn13-Rpn2 complex provides insights for Rpn13 and Uch37 as anticancer targets. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28598414 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lu Xiuxiu . . 2 Nowicka Urszula . . 3 Sridharan Vinidhra . . 4 Liu Fen . . 5 Randles Leah . . 6 Hymel David . . 7 Dyba Marzena . . 8 Tarasov Sergey G. . 9 Tarasova Nadya I. . 10 Zhao 'Xue Zhi' Z. . 11 Hamazaki Jun . . 12 Murata Shigeo . . 13 Burke Terrence R. Jr 14 Walters Kylie J. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 8 _Journal_issue . _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15540 _Page_last 15540 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ADRM1-RPN2 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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 entity_1 _Molecular_mass 13104.049 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; NKYLVEFRAGKMSLKGTTVT PDKRKGLVYIQQTDDSLIHF CWKDRTSGNVEDDLIIFPDD CEFKRVPQCPSGRVYVLKFK AGSKRLFFWMQEPKTDQDEE HCRKVNEYLNN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 20 ASN 2 21 LYS 3 22 TYR 4 23 LEU 5 24 VAL 6 25 GLU 7 26 PHE 8 27 ARG 9 28 ALA 10 29 GLY 11 30 LYS 12 31 MET 13 32 SER 14 33 LEU 15 34 LYS 16 35 GLY 17 36 THR 18 37 THR 19 38 VAL 20 39 THR 21 40 PRO 22 41 ASP 23 42 LYS 24 43 ARG 25 44 LYS 26 45 GLY 27 46 LEU 28 47 VAL 29 48 TYR 30 49 ILE 31 50 GLN 32 51 GLN 33 52 THR 34 53 ASP 35 54 ASP 36 55 SER 37 56 LEU 38 57 ILE 39 58 HIS 40 59 PHE 41 60 CYS 42 61 TRP 43 62 LYS 44 63 ASP 45 64 ARG 46 65 THR 47 66 SER 48 67 GLY 49 68 ASN 50 69 VAL 51 70 GLU 52 71 ASP 53 72 ASP 54 73 LEU 55 74 ILE 56 75 ILE 57 76 PHE 58 77 PRO 59 78 ASP 60 79 ASP 61 80 CYS 62 81 GLU 63 82 PHE 64 83 LYS 65 84 ARG 66 85 VAL 67 86 PRO 68 87 GLN 69 88 CYS 70 89 PRO 71 90 SER 72 91 GLY 73 92 ARG 74 93 VAL 75 94 TYR 76 95 VAL 77 96 LEU 78 97 LYS 79 98 PHE 80 99 LYS 81 100 ALA 82 101 GLY 83 102 SER 84 103 LYS 85 104 ARG 86 105 LEU 87 106 PHE 88 107 PHE 89 108 TRP 90 109 MET 91 110 GLN 92 111 GLU 93 112 PRO 94 113 LYS 95 114 THR 96 115 ASP 97 116 GLN 98 117 ASP 99 118 GLU 100 119 GLU 101 120 HIS 102 121 CYS 103 122 ARG 104 123 LYS 105 124 VAL 106 125 ASN 107 126 GLU 108 127 TYR 109 128 LEU 110 129 ASN 111 130 ASN 112 131 PRO 113 132 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1704.760 _Mol_thiol_state 'not present' _Details . _Residue_count 14 _Mol_residue_sequence ; QEPEPPEPFEYIDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 940 GLN 2 941 GLU 3 942 PRO 4 943 GLU 5 944 PRO 6 945 PRO 7 946 GLU 8 947 PRO 9 948 PHE 10 949 GLU 11 950 TYR 12 951 ILE 13 952 ASP 14 953 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $entity_2 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_name $entity_1 'recombinant technology' . Escherichia coli . pRSET $entity_2 'recombinant technology' . Escherichia coli . pRSET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM '[U-13C; U-15N]' $entity_2 0.7 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM '[U-13C; U-15N]' $entity_2 0.7 mM '[U-13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 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_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_nmrv800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_nmrb600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_nmrb700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_nmrb850 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_half-filtered_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D half-filtered NOESY' _Sample_label $sample_2 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' 0.05 . M pH 6.5 . pH pressure 1 . atm temperature 298.2 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D HN(CA)CO' '3D half-filtered NOESY' 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 entity_1 _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 20 1 ASN HA H 4.509 0.012 1 2 20 1 ASN HB2 H 2.498 0.008 2 3 20 1 ASN HD21 H 6.800 0.002 2 4 20 1 ASN HD22 H 7.399 0.003 2 5 20 1 ASN C C 174.264 0.000 1 6 20 1 ASN CA C 52.908 0.000 1 7 20 1 ASN CB C 38.679 0.000 1 8 20 1 ASN N N 120.374 0.000 1 9 20 1 ASN ND2 N 112.514 0.000 1 10 21 2 LYS H H 7.970 0.000 1 11 21 2 LYS HA H 4.042 0.006 1 12 21 2 LYS HB2 H 1.586 0.007 2 13 21 2 LYS HB3 H 1.480 0.003 2 14 21 2 LYS HG2 H 1.15 0.007 2 15 21 2 LYS HD2 H 1.504 0.004 2 16 21 2 LYS HE2 H 2.842 0.009 2 17 21 2 LYS C C 175.817 0.000 1 18 21 2 LYS CA C 55.848 0.000 1 19 21 2 LYS CB C 32.784 0.000 1 20 21 2 LYS CG C 24.191 0.000 1 21 21 2 LYS CD C 28.865 0.000 1 22 21 2 LYS CE C 41.575 0.000 1 23 21 2 LYS N N 120.843 0.000 1 24 22 3 TYR H H 8.145 0.000 1 25 22 3 TYR HA H 4.917 0.007 1 26 22 3 TYR HB2 H 3.104 0.007 2 27 22 3 TYR HB3 H 2.624 0.005 2 28 22 3 TYR HD1 H 6.637 0.004 3 29 22 3 TYR HE1 H 6.015 0.002 3 30 22 3 TYR C C 176.354 0.000 1 31 22 3 TYR CA C 54.831 0.000 1 32 22 3 TYR CB C 37.546 0.000 1 33 22 3 TYR CD1 C 131.381 0.000 3 34 22 3 TYR CE1 C 117.389 0.000 3 35 22 3 TYR N N 122.249 0.000 1 36 23 4 LEU H H 8.61 0.000 1 37 23 4 LEU HA H 3.927 0.005 1 38 23 4 LEU HB2 H 1.016 0.004 2 39 23 4 LEU HB3 H 0.497 0.006 2 40 23 4 LEU HG H 1.576 0.000 1 41 23 4 LEU HD1 H 0.509 0.008 2 42 23 4 LEU HD2 H 0.588 0.009 2 43 23 4 LEU C C 176.957 0.000 1 44 23 4 LEU CA C 57.099 0.000 1 45 23 4 LEU CB C 41.378 0.000 1 46 23 4 LEU CG C 26.487 0.000 1 47 23 4 LEU CD1 C 25.608 0.037 2 48 23 4 LEU CD2 C 22.034 0.018 2 49 23 4 LEU N N 123.177 0.000 1 50 24 5 VAL H H 7.073 0.000 1 51 24 5 VAL HA H 4.390 0.000 1 52 24 5 VAL HB H 2.148 0.001 1 53 24 5 VAL HG1 H 1.131 0.007 2 54 24 5 VAL HG2 H 0.865 0.000 2 55 24 5 VAL C C 171.829 0.000 1 56 24 5 VAL CA C 60.327 0.000 1 57 24 5 VAL CB C 34.573 0.000 1 58 24 5 VAL CG1 C 22.551 0.000 2 59 24 5 VAL CG2 C 20.236 0.000 2 60 24 5 VAL N N 112.163 0.000 1 61 25 6 GLU H H 8.092 0.000 1 62 25 6 GLU HA H 5.272 0.007 1 63 25 6 GLU HB2 H 1.916 0.000 2 64 25 6 GLU HB3 H 1.798 0.000 2 65 25 6 GLU HG2 H 2.007 0.007 2 66 25 6 GLU HG3 H 1.913 0.000 2 67 25 6 GLU C C 174.085 0.000 1 68 25 6 GLU CA C 54.748 0.000 1 69 25 6 GLU CB C 33.318 0.000 1 70 25 6 GLU CG C 35.507 0.000 1 71 25 6 GLU N N 123.421 0.000 1 72 26 7 PHE H H 8.269 0.000 1 73 26 7 PHE HA H 4.532 0.000 1 74 26 7 PHE HB2 H 2.495 0.000 2 75 26 7 PHE HB3 H 2.315 0.000 2 76 26 7 PHE HD1 H 6.524 0.002 3 77 26 7 PHE HE1 H 6.600 0.002 3 78 26 7 PHE HZ H 6.918 0.000 1 79 26 7 PHE C C 173.199 0.000 1 80 26 7 PHE CA C 56.173 0.000 1 81 26 7 PHE CB C 38.648 0.000 1 82 26 7 PHE CD1 C 127.653 0.000 3 83 26 7 PHE CE1 C 128.970 0.000 3 84 26 7 PHE N N 115.209 0.000 1 85 27 8 ARG H H 9.997 0.000 1 86 27 8 ARG HA H 4.515 0.004 1 87 27 8 ARG HB2 H 1.819 0.011 2 88 27 8 ARG HB3 H 1.544 0.006 2 89 27 8 ARG HG2 H 1.823 0.004 2 90 27 8 ARG HG3 H 1.353 0.009 2 91 27 8 ARG HD2 H 3.175 0.008 2 92 27 8 ARG HD3 H 2.938 0.005 2 93 27 8 ARG C C 176.124 0.000 1 94 27 8 ARG CA C 56.742 0.000 1 95 27 8 ARG CB C 31.210 0.000 1 96 27 8 ARG CG C 27.635 0.000 1 97 27 8 ARG CD C 43.871 0.000 1 98 27 8 ARG N N 121.068 0.000 1 99 28 9 ALA H H 7.994 0.000 1 100 28 9 ALA HA H 4.673 0.000 1 101 28 9 ALA HB H 1.597 0.000 1 102 28 9 ALA C C 176.046 0.000 1 103 28 9 ALA CA C 52.719 0.000 1 104 28 9 ALA CB C 22.050 0.000 1 105 28 9 ALA N N 125.989 0.000 1 106 29 10 GLY H H 8.704 0.000 1 107 29 10 GLY HA2 H 4.521 0.000 2 108 29 10 GLY HA3 H 2.822 0.007 2 109 29 10 GLY C C 173.573 0.000 1 110 29 10 GLY CA C 42.887 0.000 1 111 29 10 GLY N N 108.882 0.000 1 112 30 11 LYS H H 9.442 0.000 1 113 30 11 LYS HA H 4.835 0.004 1 114 30 11 LYS HB2 H 1.113 0.009 2 115 30 11 LYS HG2 H 0.525 0.010 2 116 30 11 LYS HG3 H -0.065 0.015 2 117 30 11 LYS HD2 H 0.777 0.034 2 118 30 11 LYS HD3 H 0.678 0.010 2 119 30 11 LYS HE2 H 1.603 0.000 2 120 30 11 LYS HE3 H 2.106 0.000 2 121 30 11 LYS C C 176.700 0.000 1 122 30 11 LYS CA C 55.848 0.000 1 123 30 11 LYS CB C 34.495 0.000 1 124 30 11 LYS CG C 24.519 0.000 1 125 30 11 LYS CD C 28.966 0.010 1 126 30 11 LYS CE C 39.766 0.061 1 127 30 11 LYS N N 118.724 0.000 1 128 31 12 MET H H 7.307 0.000 1 129 31 12 MET HA H 4.776 0.000 1 130 31 12 MET HB2 H 1.814 0.006 2 131 31 12 MET HB3 H 1.373 0.009 2 132 31 12 MET HG2 H 2.442 0.006 2 133 31 12 MET HG3 H 2.375 0.019 2 134 31 12 MET HE H 1.671 0.007 1 135 31 12 MET C C 173.863 0.000 1 136 31 12 MET CA C 54.127 0.000 1 137 31 12 MET CB C 36.089 0.000 1 138 31 12 MET CG C 33.539 0.000 1 139 31 12 MET CE C 18.283 0.000 1 140 31 12 MET N N 114.037 0.000 1 141 32 13 SER H H 8.760 0.000 1 142 32 13 SER HA H 4.764 0.000 1 143 32 13 SER HB2 H 3.687 0.002 2 144 32 13 SER HB3 H 3.647 0.002 2 145 32 13 SER C C 171.650 0.000 1 146 32 13 SER CA C 56.873 0.000 1 147 32 13 SER CB C 64.760 0.000 1 148 32 13 SER N N 115.443 0.000 1 149 33 14 LEU H H 8.574 0.000 1 150 33 14 LEU HA H 4.629 0.000 1 151 33 14 LEU HB2 H 1.823 0.000 2 152 33 14 LEU HB3 H 1.136 0.000 2 153 33 14 LEU HG H 1.228 0.000 1 154 33 14 LEU HD1 H 0.942 0.006 2 155 33 14 LEU HD2 H 0.542 0.000 2 156 33 14 LEU C C 175.682 0.000 1 157 33 14 LEU CA C 53.971 0.000 1 158 33 14 LEU CB C 43.935 0.000 1 159 33 14 LEU CG C 27.650 0.000 1 160 33 14 LEU CD1 C 26.082 0.000 2 161 33 14 LEU CD2 C 23.704 0.000 2 162 33 14 LEU N N 125.989 0.000 1 163 34 15 LYS H H 8.593 0.000 1 164 34 15 LYS HA H 4.440 0.000 1 165 34 15 LYS HB2 H 1.775 0.000 2 166 34 15 LYS HB3 H 1.628 0.000 2 167 34 15 LYS HG2 H 1.343 0.003 2 168 34 15 LYS HG3 H 1.259 0.007 2 169 34 15 LYS HD2 H 1.652 0.002 2 170 34 15 LYS HE2 H 2.926 0.000 2 171 34 15 LYS C C 176.114 0.000 1 172 34 15 LYS CA C 55.853 0.000 1 173 34 15 LYS CB C 33.635 0.000 1 174 34 15 LYS CG C 24.619 0.000 1 175 34 15 LYS CD C 28.865 0.000 1 176 34 15 LYS CE C 41.821 0.000 1 177 34 15 LYS N N 129.738 0.000 1 178 35 16 GLY H H 8.992 0.000 1 179 35 16 GLY HA2 H 4.184 0.000 2 180 35 16 GLY HA3 H 3.606 0.000 2 181 35 16 GLY C C 174.026 0.000 1 182 35 16 GLY CA C 46.646 0.000 1 183 35 16 GLY N N 117.552 0.000 1 184 36 17 THR H H 8.775 0.000 1 185 36 17 THR HA H 4.455 0.000 1 186 36 17 THR HB H 4.637 0.000 1 187 36 17 THR HG2 H 1.153 0.000 1 188 36 17 THR C C 173.018 0.000 1 189 36 17 THR CA C 61.501 0.000 1 190 36 17 THR CB C 69.035 0.000 1 191 36 17 THR CG2 C 21.432 0.000 1 192 36 17 THR N N 118.490 0.000 1 193 37 18 THR H H 8.047 0.000 1 194 37 18 THR HA H 4.446 0.005 1 195 37 18 THR HB H 3.891 0.004 1 196 37 18 THR HG2 H 0.923 0.007 1 197 37 18 THR C C 173.594 0.000 1 198 37 18 THR CA C 62.697 0.000 1 199 37 18 THR CB C 69.926 0.000 1 200 37 18 THR CG2 C 21.649 0.000 1 201 37 18 THR N N 119.896 0.000 1 202 38 19 VAL H H 8.908 0.000 1 203 38 19 VAL HA H 4.228 0.000 1 204 38 19 VAL HB H 0.103 0.006 1 205 38 19 VAL HG1 H -0.169 0.000 2 206 38 19 VAL HG2 H -0.432 0.000 2 207 38 19 VAL C C 174.948 0.000 1 208 38 19 VAL CA C 60.554 0.000 1 209 38 19 VAL CB C 30.182 0.000 1 210 38 19 VAL CG1 C 23.402 0.000 2 211 38 19 VAL CG2 C 22.257 0.000 2 212 38 19 VAL N N 132.082 0.000 1 213 39 20 THR H H 8.483 0.000 1 214 39 20 THR HA H 4.556 0.000 1 215 39 20 THR HB H 3.830 0.000 1 216 39 20 THR HG2 H 1.174 0.000 1 217 39 20 THR C C 173.522 0.000 1 218 39 20 THR CA C 58.641 0.000 1 219 39 20 THR CB C 70.638 0.000 1 220 39 20 THR CG2 C 20.751 0.000 1 221 39 20 THR N N 119.761 0.000 1 222 40 21 PRO HA H 4.311 0.000 1 223 40 21 PRO HB2 H 1.416 0.000 2 224 40 21 PRO HB3 H 1.329 0.004 2 225 40 21 PRO HG2 H 2.247 0.000 2 226 40 21 PRO HG3 H 1.941 0.000 2 227 40 21 PRO HD2 H 3.822 0.000 2 228 40 21 PRO HD3 H 3.140 0.000 2 229 40 21 PRO C C 174.741 0.000 1 230 40 21 PRO CA C 63.649 0.000 1 231 40 21 PRO CB C 31.755 0.000 1 232 40 21 PRO CG C 26.323 0.000 1 233 40 21 PRO CD C 50.741 0.000 1 234 41 22 ASP H H 8.727 0.000 1 235 41 22 ASP HA H 4.855 0.000 1 236 41 22 ASP HB2 H 3.001 0.000 2 237 41 22 ASP HB3 H 2.330 0.000 2 238 41 22 ASP C C 177.425 0.000 1 239 41 22 ASP CA C 53.110 0.000 1 240 41 22 ASP CB C 42.555 0.000 1 241 41 22 ASP N N 123.890 0.000 1 242 42 23 LYS H H 8.888 0.000 1 243 42 23 LYS HA H 4.472 0.003 1 244 42 23 LYS HB2 H 2.134 0.003 2 245 42 23 LYS HB3 H 1.923 0.009 2 246 42 23 LYS HG2 H 1.559 0.000 2 247 42 23 LYS HG3 H 1.380 0.003 2 248 42 23 LYS HD2 H 1.754 0.000 2 249 42 23 LYS HE2 H 3.005 0.000 2 250 42 23 LYS HE3 H 2.976 0.001 2 251 42 23 LYS C C 176.877 0.000 1 252 42 23 LYS CA C 58.567 0.000 1 253 42 23 LYS CB C 32.696 0.000 1 254 42 23 LYS CG C 25.667 0.000 1 255 42 23 LYS CD C 29.275 0.000 1 256 42 23 LYS CE C 41.656 0.000 1 257 42 23 LYS N N 124.583 0.000 1 258 43 24 ARG H H 8.375 0.000 1 259 43 24 ARG HA H 4.292 0.005 1 260 43 24 ARG HB2 H 2.301 0.005 2 261 43 24 ARG HB3 H 1.973 0.012 2 262 43 24 ARG HG2 H 2.124 0.002 2 263 43 24 ARG HG3 H 2.078 0.002 2 264 43 24 ARG HD2 H 3.579 0.005 2 265 43 24 ARG HD3 H 3.482 0.009 2 266 43 24 ARG HE H 8.100 0.008 1 267 43 24 ARG C C 178.908 0.000 1 268 43 24 ARG CA C 57.960 0.000 1 269 43 24 ARG CB C 30.910 0.000 1 270 43 24 ARG CG C 26.897 0.000 1 271 43 24 ARG CD C 43.707 0.000 1 272 43 24 ARG N N 118.256 0.000 1 273 43 24 ARG NE N 83.062 0.000 1 274 44 25 LYS H H 8.712 0.000 1 275 44 25 LYS HA H 4.315 0.000 1 276 44 25 LYS HB2 H 1.736 0.000 2 277 44 25 LYS HB3 H 1.414 0.000 2 278 44 25 LYS HG2 H 1.698 0.006 2 279 44 25 LYS HG3 H 1.516 0.003 2 280 44 25 LYS HD2 H 1.619 0.004 2 281 44 25 LYS HE2 H 2.990 0.003 2 282 44 25 LYS C C 176.964 0.000 1 283 44 25 LYS CA C 56.473 0.000 1 284 44 25 LYS CB C 32.832 0.000 1 285 44 25 LYS CG C 25.257 0.000 1 286 44 25 LYS CD C 29.193 0.000 1 287 44 25 LYS CE C 41.840 0.000 1 288 44 25 LYS N N 122.708 0.000 1 289 45 26 GLY H H 9.366 0.000 1 290 45 26 GLY HA2 H 4.866 0.000 2 291 45 26 GLY HA3 H 4.165 0.000 2 292 45 26 GLY C C 174.357 0.000 1 293 45 26 GLY CA C 45.482 0.000 1 294 45 26 GLY N N 113.100 0.000 1 295 46 27 LEU H H 8.092 0.000 1 296 46 27 LEU HA H 4.644 0.000 1 297 46 27 LEU HB2 H 1.431 0.000 2 298 46 27 LEU HB3 H 0.779 0.000 2 299 46 27 LEU HG H 1.128 0.000 1 300 46 27 LEU HD1 H 0.573 0.008 2 301 46 27 LEU HD2 H 0.616 0.010 2 302 46 27 LEU C C 174.255 0.000 1 303 46 27 LEU CA C 54.362 0.000 1 304 46 27 LEU CB C 47.635 0.000 1 305 46 27 LEU CG C 26.323 0.000 1 306 46 27 LEU CD1 C 25.831 0.000 2 307 46 27 LEU CD2 C 24.191 0.000 2 308 46 27 LEU N N 125.754 0.000 1 309 47 28 VAL H H 8.451 0.000 1 310 47 28 VAL HA H 4.378 0.005 1 311 47 28 VAL HB H 0.068 0.000 1 312 47 28 VAL HG1 H 0.323 0.007 2 313 47 28 VAL HG2 H -0.521 0.000 2 314 47 28 VAL C C 174.516 0.000 1 315 47 28 VAL CA C 59.511 0.000 1 316 47 28 VAL CB C 31.914 0.000 1 317 47 28 VAL CG1 C 24.367 0.000 2 318 47 28 VAL CG2 C 21.735 0.000 2 319 47 28 VAL N N 126.223 0.000 1 320 48 29 TYR H H 7.647 0.000 1 321 48 29 TYR HA H 4.731 0.007 1 322 48 29 TYR HB2 H 2.351 0.008 2 323 48 29 TYR HB3 H 2.190 0.009 2 324 48 29 TYR HD2 H 5.820 0.000 3 325 48 29 TYR HE2 H 6.108 0.000 3 326 48 29 TYR C C 172.039 0.000 1 327 48 29 TYR CA C 55.259 0.000 1 328 48 29 TYR CB C 40.283 0.000 1 329 48 29 TYR CD2 C 132.585 0.000 3 330 48 29 TYR CE2 C 116.957 0.000 3 331 48 29 TYR N N 118.490 0.000 1 332 49 30 ILE H H 7.536 0.000 1 333 49 30 ILE HA H 5.138 0.000 1 334 49 30 ILE HB H 1.407 0.000 1 335 49 30 ILE HG12 H 1.218 0.006 2 336 49 30 ILE HG13 H 0.958 0.005 2 337 49 30 ILE HG2 H 0.771 0.000 1 338 49 30 ILE HD1 H 0.805 0.007 1 339 49 30 ILE C C 174.746 0.000 1 340 49 30 ILE CA C 58.116 0.000 1 341 49 30 ILE CB C 39.736 0.000 1 342 49 30 ILE CG1 C 28.127 0.000 1 343 49 30 ILE CG2 C 18.050 0.000 1 344 49 30 ILE CD1 C 14.915 0.000 1 345 49 30 ILE N N 116.146 0.000 1 346 50 31 GLN H H 9.021 0.000 1 347 50 31 GLN HA H 5.024 0.000 1 348 50 31 GLN HB2 H 2.314 0.000 2 349 50 31 GLN HB3 H 1.908 0.000 2 350 50 31 GLN HE21 H 6.742 0.003 2 351 50 31 GLN HE22 H 7.222 0.001 2 352 50 31 GLN C C 173.032 0.000 1 353 50 31 GLN CA C 53.267 0.000 1 354 50 31 GLN CB C 33.478 0.000 1 355 50 31 GLN CG C 33.211 0.000 1 356 50 31 GLN N N 127.640 0.000 1 357 50 31 GLN NE2 N 110.281 0.000 1 358 51 32 GLN H H 9.136 0.000 1 359 51 32 GLN HA H 5.732 0.000 1 360 51 32 GLN HB2 H 2.192 0.000 2 361 51 32 GLN HB3 H 1.502 0.000 2 362 51 32 GLN HG2 H 2.347 0.007 2 363 51 32 GLN HG3 H 2.086 0.009 2 364 51 32 GLN HE21 H 7.082 0.003 2 365 51 32 GLN HE22 H 7.364 0.003 2 366 51 32 GLN C C 176.748 0.000 1 367 51 32 GLN CA C 53.561 0.000 1 368 51 32 GLN CB C 30.633 0.000 1 369 51 32 GLN CG C 33.375 0.000 1 370 51 32 GLN N N 127.875 0.000 1 371 51 32 GLN NE2 N 109.970 0.000 1 372 52 33 THR H H 9.051 0.000 1 373 52 33 THR HA H 4.427 0.000 1 374 52 33 THR HB H 4.574 0.000 1 375 52 33 THR HG2 H 0.813 0.000 1 376 52 33 THR C C 177.108 0.000 1 377 52 33 THR CA C 61.557 0.000 1 378 52 33 THR CB C 69.457 0.000 1 379 52 33 THR CG2 C 23.371 0.000 1 380 52 33 THR N N 118.483 0.000 1 381 53 34 ASP H H 8.806 0.000 1 382 53 34 ASP HA H 4.325 0.006 1 383 53 34 ASP HB2 H 2.698 0.000 2 384 53 34 ASP C C 175.754 0.000 1 385 53 34 ASP CA C 57.334 0.000 1 386 53 34 ASP CB C 39.397 0.000 1 387 53 34 ASP N N 120.599 0.000 1 388 54 35 ASP H H 7.878 0.000 1 389 54 35 ASP HA H 4.486 0.007 1 390 54 35 ASP HB2 H 3.072 0.000 2 391 54 35 ASP HB3 H 2.651 0.000 2 392 54 35 ASP C C 176.402 0.000 1 393 54 35 ASP CA C 53.580 0.000 1 394 54 35 ASP CB C 39.899 0.000 1 395 54 35 ASP N N 118.256 0.000 1 396 55 36 SER H H 8.467 0.000 1 397 55 36 SER HA H 4.004 0.000 1 398 55 36 SER HB2 H 4.320 0.006 2 399 55 36 SER HB3 H 4.040 0.006 2 400 55 36 SER C C 173.680 0.000 1 401 55 36 SER CA C 61.545 0.000 1 402 55 36 SER CB C 62.875 0.000 1 403 55 36 SER N N 112.163 0.000 1 404 56 37 LEU H H 7.948 0.000 1 405 56 37 LEU HA H 4.164 0.008 1 406 56 37 LEU HB2 H 1.815 0.006 2 407 56 37 LEU HB3 H 0.984 0.013 2 408 56 37 LEU HG H 1.410 0.000 1 409 56 37 LEU HD1 H 0.891 0.009 2 410 56 37 LEU HD2 H 0.863 0.002 2 411 56 37 LEU C C 174.818 0.000 1 412 56 37 LEU CA C 55.378 0.000 1 413 56 37 LEU CB C 40.987 0.000 1 414 56 37 LEU CG C 27.143 0.000 1 415 56 37 LEU CD1 C 25.257 0.000 2 416 56 37 LEU CD2 C 22.305 0.000 2 417 56 37 LEU N N 123.656 0.000 1 418 57 38 ILE H H 8.346 0.000 1 419 57 38 ILE HA H 4.541 0.011 1 420 57 38 ILE HB H 2.207 0.007 1 421 57 38 ILE HG12 H 1.722 0.005 2 422 57 38 ILE HG13 H 1.581 0.006 2 423 57 38 ILE HG2 H 0.694 0.000 1 424 57 38 ILE HD1 H 0.654 0.000 1 425 57 38 ILE C C 174.329 0.000 1 426 57 38 ILE CA C 57.870 0.000 1 427 57 38 ILE CB C 36.189 0.000 1 428 57 38 ILE CG1 C 25.585 0.000 1 429 57 38 ILE CG2 C 17.386 0.000 1 430 57 38 ILE CD1 C 9.696 0.000 1 431 57 38 ILE N N 121.536 0.000 1 432 58 39 HIS H H 8.948 0.000 1 433 58 39 HIS HA H 5.262 0.000 1 434 58 39 HIS HB2 H 2.874 0.004 2 435 58 39 HIS HB3 H 2.905 0.001 2 436 58 39 HIS HD2 H 7.186 0.002 1 437 58 39 HIS HE1 H 8.345 0.003 1 438 58 39 HIS C C 173.565 0.000 1 439 58 39 HIS CA C 52.794 0.000 1 440 58 39 HIS CB C 29.904 0.000 1 441 58 39 HIS CD2 C 119.360 0.000 1 442 58 39 HIS CE1 C 133.887 0.000 1 443 58 39 HIS N N 123.421 0.000 1 444 59 40 PHE H H 9.652 0.000 1 445 59 40 PHE HA H 4.517 0.000 1 446 59 40 PHE HB2 H 3.194 0.010 2 447 59 40 PHE HB3 H 2.395 0.006 2 448 59 40 PHE HD1 H 6.757 0.004 3 449 59 40 PHE HE1 H 6.559 0.080 3 450 59 40 PHE HZ H 6.182 0.006 1 451 59 40 PHE C C 174.473 0.000 1 452 59 40 PHE CA C 57.412 0.000 1 453 59 40 PHE CB C 41.847 0.000 1 454 59 40 PHE CD1 C 130.948 0.000 3 455 59 40 PHE CE1 C 130.126 0.000 3 456 59 40 PHE CZ C 129.472 0.000 1 457 59 40 PHE N N 127.160 0.000 1 458 60 41 CYS H H 8.141 0.000 1 459 60 41 CYS HA H 5.201 0.000 1 460 60 41 CYS HB2 H 2.070 0.000 2 461 60 41 CYS HB3 H 0.412 0.000 2 462 60 41 CYS C C 172.212 0.000 1 463 60 41 CYS CA C 55.413 0.000 1 464 60 41 CYS CB C 31.523 0.000 1 465 60 41 CYS N N 125.051 0.000 1 466 61 42 TRP H H 8.267 0.000 1 467 61 42 TRP HA H 5.213 0.000 1 468 61 42 TRP HB2 H 3.912 0.006 2 469 61 42 TRP HB3 H 2.754 0.008 2 470 61 42 TRP HD1 H 6.975 0.001 1 471 61 42 TRP HE1 H 10.164 0.000 1 472 61 42 TRP HE3 H 7.558 0.002 1 473 61 42 TRP HZ2 H 7.238 0.007 1 474 61 42 TRP HZ3 H 6.870 0.002 1 475 61 42 TRP HH2 H 6.784 0.002 1 476 61 42 TRP C C 174.833 0.000 1 477 61 42 TRP CA C 57.537 0.000 1 478 61 42 TRP CB C 32.116 0.000 1 479 61 42 TRP CD1 C 126.903 0.000 1 480 61 42 TRP CE3 C 120.582 0.000 1 481 61 42 TRP CZ2 C 114.733 0.000 1 482 61 42 TRP CZ3 C 121.102 0.000 1 483 61 42 TRP CH2 C 122.381 0.000 1 484 61 42 TRP N N 118.302 0.000 1 485 61 42 TRP NE1 N 127.136 0.000 1 486 62 43 LYS H H 8.386 0.000 1 487 62 43 LYS HA H 4.810 0.000 1 488 62 43 LYS HB2 H 1.414 0.000 2 489 62 43 LYS HG2 H 0.833 0.002 2 490 62 43 LYS HG3 H 0.782 0.003 2 491 62 43 LYS HD2 H 1.354 0.002 2 492 62 43 LYS HE2 H 2.576 0.003 2 493 62 43 LYS HE3 H 2.545 0.004 2 494 62 43 LYS C C 171.808 0.000 1 495 62 43 LYS CA C 52.455 0.000 1 496 62 43 LYS CB C 37.816 0.000 1 497 62 43 LYS CG C 23.945 0.000 1 498 62 43 LYS CD C 29.275 0.000 1 499 62 43 LYS CE C 41.496 0.000 1 500 62 43 LYS N N 126.926 0.000 1 501 63 44 ASP H H 7.735 0.000 1 502 63 44 ASP HA H 4.000 0.004 1 503 63 44 ASP HB2 H 3.077 0.000 2 504 63 44 ASP HB3 H 2.533 0.000 2 505 63 44 ASP C C 177.597 0.000 1 506 63 44 ASP CA C 52.956 0.000 1 507 63 44 ASP CB C 42.238 0.000 1 508 63 44 ASP N N 123.411 0.000 1 509 64 45 ARG H H 8.637 0.000 1 510 64 45 ARG HA H 3.787 0.005 1 511 64 45 ARG HB2 H 1.688 0.008 2 512 64 45 ARG HB3 H 1.401 0.009 2 513 64 45 ARG HG2 H 1.496 0.000 2 514 64 45 ARG HG3 H 1.045 0.000 2 515 64 45 ARG HD2 H 3.141 0.069 2 516 64 45 ARG HD3 H 3.023 0.095 2 517 64 45 ARG C C 177.525 0.000 1 518 64 45 ARG CA C 59.055 0.000 1 519 64 45 ARG CB C 31.445 0.000 1 520 64 45 ARG CG C 30.177 0.000 1 521 64 45 ARG CD C 43.943 0.000 1 522 64 45 ARG N N 125.520 0.000 1 523 65 46 THR H H 8.963 0.000 1 524 65 46 THR HA H 4.111 0.000 1 525 65 46 THR HB H 4.361 0.000 1 526 65 46 THR HG2 H 1.259 0.000 1 527 65 46 THR C C 175.394 0.000 1 528 65 46 THR CA C 65.390 0.000 1 529 65 46 THR CB C 67.971 0.000 1 530 65 46 THR CG2 C 21.321 0.000 1 531 65 46 THR N N 116.615 0.000 1 532 66 47 SER H H 7.955 0.000 1 533 66 47 SER HA H 4.401 0.000 1 534 66 47 SER HB2 H 3.813 0.003 2 535 66 47 SER HB3 H 3.970 0.004 2 536 66 47 SER C C 175.783 0.000 1 537 66 47 SER CA C 58.507 0.000 1 538 66 47 SER CB C 64.921 0.000 1 539 66 47 SER N N 115.209 0.000 1 540 67 48 GLY H H 8.070 0.000 1 541 67 48 GLY HA2 H 4.156 0.004 2 542 67 48 GLY HA3 H 3.525 0.010 2 543 67 48 GLY C C 173.536 0.000 1 544 67 48 GLY CA C 45.525 0.000 1 545 67 48 GLY N N 111.766 0.000 1 546 68 49 ASN H H 7.913 0.000 1 547 68 49 ASN HA H 4.570 0.000 1 548 68 49 ASN HB2 H 2.698 0.000 2 549 68 49 ASN HD21 H 7.010 0.004 2 550 68 49 ASN HD22 H 7.608 0.011 2 551 68 49 ASN C C 174.905 0.000 1 552 68 49 ASN CA C 53.814 0.000 1 553 68 49 ASN CB C 38.941 0.000 1 554 68 49 ASN N N 118.234 0.000 1 555 68 49 ASN ND2 N 112.108 0.000 1 556 69 50 VAL H H 8.786 0.000 1 557 69 50 VAL HA H 4.016 0.000 1 558 69 50 VAL HB H 2.091 0.000 1 559 69 50 VAL HG1 H 1.033 0.000 2 560 69 50 VAL HG2 H 0.888 0.000 2 561 69 50 VAL C C 175.481 0.000 1 562 69 50 VAL CA C 63.356 0.000 1 563 69 50 VAL CB C 30.792 0.000 1 564 69 50 VAL CG1 C 21.649 0.000 2 565 69 50 VAL CG2 C 21.239 0.000 2 566 69 50 VAL N N 126.692 0.000 1 567 70 51 GLU H H 8.202 0.000 1 568 70 51 GLU HA H 4.457 0.000 1 569 70 51 GLU HB2 H 2.452 0.000 2 570 70 51 GLU HB3 H 2.318 0.000 2 571 70 51 GLU HG2 H 2.498 0.000 2 572 70 51 GLU HG3 H 2.335 0.000 2 573 70 51 GLU C C 175.178 0.000 1 574 70 51 GLU CA C 57.952 0.000 1 575 70 51 GLU CB C 32.696 0.000 1 576 70 51 GLU CG C 37.786 0.000 1 577 70 51 GLU N N 129.504 0.000 1 578 71 52 ASP H H 8.030 0.000 1 579 71 52 ASP HA H 5.112 0.000 1 580 71 52 ASP HB2 H 2.739 0.000 2 581 71 52 ASP HB3 H 2.492 0.000 2 582 71 52 ASP C C 173.608 0.000 1 583 71 52 ASP CA C 53.312 0.000 1 584 71 52 ASP CB C 43.887 0.000 1 585 71 52 ASP N N 116.849 0.000 1 586 72 53 ASP H H 8.442 0.000 1 587 72 53 ASP HA H 4.985 0.000 1 588 72 53 ASP HB2 H 2.732 0.000 2 589 72 53 ASP HB3 H 2.425 0.000 2 590 72 53 ASP C C 174.789 0.000 1 591 72 53 ASP CA C 54.015 0.000 1 592 72 53 ASP CB C 41.030 0.000 1 593 72 53 ASP N N 121.302 0.000 1 594 73 54 LEU H H 9.150 0.000 1 595 73 54 LEU HA H 4.730 0.005 1 596 73 54 LEU HB2 H 2.003 0.005 2 597 73 54 LEU HB3 H 1.548 0.003 2 598 73 54 LEU HG H 1.838 0.000 1 599 73 54 LEU HD1 H 0.976 0.003 2 600 73 54 LEU HD2 H 1.007 0.008 2 601 73 54 LEU C C 175.653 0.000 1 602 73 54 LEU CA C 53.736 0.000 1 603 73 54 LEU CB C 44.272 0.000 1 604 73 54 LEU CG C 27.713 0.000 1 605 73 54 LEU CD1 C 24.601 0.000 2 606 73 54 LEU CD2 C 26.241 0.000 2 607 73 54 LEU N N 126.565 0.000 1 608 74 55 ILE H H 8.267 0.000 1 609 74 55 ILE HA H 4.357 0.000 1 610 74 55 ILE HB H 1.560 0.000 1 611 74 55 ILE HG12 H -0.034 0.000 2 612 74 55 ILE HG13 H 1.221 0.006 2 613 74 55 ILE HG2 H 0.493 0.000 1 614 74 55 ILE HD1 H 0.643 0.000 1 615 74 55 ILE C C 176.157 0.000 1 616 74 55 ILE CA C 61.118 0.000 1 617 74 55 ILE CB C 37.169 0.000 1 618 74 55 ILE CG1 C 27.553 0.000 1 619 74 55 ILE CG2 C 18.806 0.000 1 620 74 55 ILE CD1 C 13.063 0.000 1 621 74 55 ILE N N 123.880 0.000 1 622 75 56 ILE H H 8.003 0.000 1 623 75 56 ILE HA H 4.328 0.000 1 624 75 56 ILE HB H 1.514 0.000 1 625 75 56 ILE HG12 H 1.324 0.000 2 626 75 56 ILE HG13 H 1.408 0.002 2 627 75 56 ILE HG2 H 0.965 0.000 1 628 75 56 ILE HD1 H 0.771 0.000 1 629 75 56 ILE C C 175.322 0.000 1 630 75 56 ILE CA C 59.446 0.000 1 631 75 56 ILE CB C 40.283 0.000 1 632 75 56 ILE CG1 C 27.127 0.000 1 633 75 56 ILE CG2 C 20.304 0.000 1 634 75 56 ILE CD1 C 12.794 0.000 1 635 75 56 ILE N N 129.035 0.000 1 636 76 57 PHE H H 9.155 0.000 1 637 76 57 PHE HA H 4.945 0.000 1 638 76 57 PHE HB2 H 3.181 0.000 2 639 76 57 PHE HB3 H 3.014 0.003 2 640 76 57 PHE HD2 H 7.445 0.004 3 641 76 57 PHE HE2 H 7.341 0.006 3 642 76 57 PHE HZ H 7.261 0.002 1 643 76 57 PHE C C 173.450 0.000 1 644 76 57 PHE CA C 56.734 0.000 1 645 76 57 PHE CB C 37.859 0.000 1 646 76 57 PHE CD2 C 132.053 0.000 3 647 76 57 PHE CZ C 129.574 0.000 1 648 76 57 PHE N N 129.738 0.000 1 649 77 58 PRO HA H 4.485 0.000 1 650 77 58 PRO HB2 H 2.576 0.007 2 651 77 58 PRO HB3 H 1.943 0.008 2 652 77 58 PRO HG2 H 2.247 0.007 2 653 77 58 PRO HG3 H 1.890 0.007 2 654 77 58 PRO HD2 H 4.264 0.005 2 655 77 58 PRO HD3 H 3.832 0.004 2 656 77 58 PRO C C 177.007 0.000 1 657 77 58 PRO CA C 64.754 0.000 1 658 77 58 PRO CB C 31.597 0.000 1 659 77 58 PRO CG C 28.209 0.000 1 660 77 58 PRO CD C 50.144 0.000 1 661 78 59 ASP H H 9.078 0.000 1 662 78 59 ASP HA H 4.333 0.000 1 663 78 59 ASP HB2 H 2.982 0.000 2 664 78 59 ASP HB3 H 2.932 0.000 2 665 78 59 ASP C C 175.697 0.000 1 666 78 59 ASP CA C 56.808 0.000 1 667 78 59 ASP CB C 40.478 0.000 1 668 78 59 ASP N N 119.069 0.000 1 669 79 60 ASP H H 8.189 0.000 1 670 79 60 ASP HA H 4.637 0.000 1 671 79 60 ASP HB2 H 3.178 0.000 2 672 79 60 ASP HB3 H 2.840 0.000 2 673 79 60 ASP C C 179.239 0.000 1 674 79 60 ASP CA C 57.533 0.000 1 675 79 60 ASP CB C 42.584 0.000 1 676 79 60 ASP N N 120.140 0.000 1 677 80 61 CYS H H 9.222 0.000 1 678 80 61 CYS HA H 5.317 0.006 1 679 80 61 CYS HB2 H 2.103 0.006 2 680 80 61 CYS HB3 H 1.922 0.007 2 681 80 61 CYS C C 173.191 0.000 1 682 80 61 CYS CA C 57.188 0.000 1 683 80 61 CYS CB C 32.986 0.000 1 684 80 61 CYS N N 115.687 0.000 1 685 81 62 GLU H H 8.024 0.000 1 686 81 62 GLU HA H 4.510 0.000 1 687 81 62 GLU HB2 H 1.889 0.003 2 688 81 62 GLU HG2 H 2.085 0.000 2 689 81 62 GLU C C 172.816 0.000 1 690 81 62 GLU CA C 54.771 0.000 1 691 81 62 GLU CB C 33.951 0.000 1 692 81 62 GLU CG C 35.742 0.000 1 693 81 62 GLU N N 117.084 0.000 1 694 82 63 PHE H H 9.468 0.000 1 695 82 63 PHE HA H 6.124 0.005 1 696 82 63 PHE HB2 H 3.139 0.005 2 697 82 63 PHE HB3 H 2.579 0.010 2 698 82 63 PHE HD1 H 7.338 0.004 3 699 82 63 PHE HE1 H 6.919 0.002 3 700 82 63 PHE HZ H 6.584 0.002 1 701 82 63 PHE C C 175.437 0.000 1 702 82 63 PHE CA C 55.245 0.000 1 703 82 63 PHE CB C 42.169 0.000 1 704 82 63 PHE N N 128.098 0.000 1 705 83 64 LYS H H 8.957 0.000 1 706 83 64 LYS HA H 4.855 0.000 1 707 83 64 LYS HB2 H 1.691 0.000 2 708 83 64 LYS HB3 H 1.796 0.000 2 709 83 64 LYS HG2 H 1.281 0.000 2 710 83 64 LYS HD2 H 1.610 0.004 2 711 83 64 LYS HD3 H 1.555 0.004 2 712 83 64 LYS HE2 H 2.925 0.005 2 713 83 64 LYS HE3 H 2.819 0.007 2 714 83 64 LYS C C 173.680 0.000 1 715 83 64 LYS CA C 54.736 0.000 1 716 83 64 LYS CB C 36.304 0.000 1 717 83 64 LYS CG C 23.621 0.000 1 718 83 64 LYS CD C 29.521 0.000 1 719 83 64 LYS CE C 41.739 0.000 1 720 83 64 LYS N N 124.583 0.000 1 721 84 65 ARG H H 8.745 0.000 1 722 84 65 ARG HA H 3.262 0.006 1 723 84 65 ARG HB2 H 1.598 0.003 2 724 84 65 ARG HB3 H 1.470 0.002 2 725 84 65 ARG HG2 H 1.322 0.002 2 726 84 65 ARG HG3 H 0.980 0.000 2 727 84 65 ARG HD2 H 3.007 0.005 2 728 84 65 ARG HD3 H 2.816 0.000 2 729 84 65 ARG C C 175.956 0.000 1 730 84 65 ARG CA C 55.718 0.000 1 731 84 65 ARG CB C 30.572 0.000 1 732 84 65 ARG N N 123.880 0.000 1 733 85 66 VAL H H 8.529 0.000 1 734 85 66 VAL HA H 4.447 0.004 1 735 85 66 VAL HB H 1.926 0.000 1 736 85 66 VAL HG1 H 1.080 0.000 2 737 85 66 VAL HG2 H 1.172 0.023 2 738 85 66 VAL C C 174.991 0.000 1 739 85 66 VAL CA C 59.707 0.000 1 740 85 66 VAL CB C 31.780 0.000 1 741 85 66 VAL CG1 C 22.715 0.000 2 742 85 66 VAL CG2 C 22.305 0.000 2 743 85 66 VAL N N 127.395 0.000 1 744 86 67 PRO HA H 4.281 0.004 1 745 86 67 PRO HB2 H 2.220 0.006 2 746 86 67 PRO HB3 H 1.916 0.004 2 747 86 67 PRO HD2 H 4.099 0.002 2 748 86 67 PRO HD3 H 4.027 0.006 2 749 86 67 PRO C C 173.170 0.000 1 750 86 67 PRO CA C 61.816 0.000 1 751 86 67 PRO CB C 31.825 0.000 1 752 86 67 PRO CG C 27.307 0.000 1 753 86 67 PRO CD C 50.939 0.000 1 754 87 68 GLN H H 8.246 0.000 1 755 87 68 GLN HA H 4.078 0.006 1 756 87 68 GLN HB2 H 2.334 0.000 2 757 87 68 GLN HB3 H 1.964 0.003 2 758 87 68 GLN HG2 H 2.636 0.002 2 759 87 68 GLN HG3 H 2.520 0.002 2 760 87 68 GLN HE21 H 6.993 0.002 2 761 87 68 GLN HE22 H 7.768 0.002 2 762 87 68 GLN C C 174.113 0.000 1 763 87 68 GLN CA C 58.074 0.000 1 764 87 68 GLN CB C 27.826 0.000 1 765 87 68 GLN N N 116.368 0.000 1 766 87 68 GLN NE2 N 111.904 0.000 1 767 88 69 CYS H H 6.678 0.000 1 768 88 69 CYS HA H 4.874 0.000 1 769 88 69 CYS HB2 H 2.166 0.000 2 770 88 69 CYS C C 173.709 0.000 1 771 88 69 CYS CA C 55.478 0.000 1 772 88 69 CYS CB C 26.412 0.000 1 773 88 69 CYS N N 117.552 0.000 1 774 89 70 PRO HD2 H 3.892 0.000 2 775 89 70 PRO HD3 H 3.803 0.000 2 776 89 70 PRO C C 175.740 0.000 1 777 89 70 PRO CA C 62.706 0.000 1 778 89 70 PRO CB C 33.870 0.000 1 779 91 72 GLY H H 7.548 0.000 1 780 91 72 GLY HA2 H 4.197 0.000 2 781 91 72 GLY HA3 H 3.741 0.000 2 782 91 72 GLY C C 172.082 0.000 1 783 91 72 GLY CA C 45.211 0.000 1 784 91 72 GLY N N 108.648 0.000 1 785 92 73 ARG HD2 H 3.298 0.005 2 786 92 73 ARG HD3 H 3.249 0.000 2 787 92 73 ARG HE H 9.919 0.003 1 788 92 73 ARG NE N 87.327 0.000 1 789 93 74 VAL HA H 5.316 0.005 1 790 93 74 VAL HB H 1.838 0.002 1 791 93 74 VAL HG2 H 1.246 0.004 2 792 93 74 VAL C C 174.061 0.000 1 793 93 74 VAL CA C 61.401 0.000 1 794 93 74 VAL CB C 33.635 0.000 1 795 93 74 VAL CG2 C 21.895 0.000 2 796 94 75 TYR H H 9.448 0.000 1 797 94 75 TYR HA H 4.814 0.003 1 798 94 75 TYR HB2 H 2.313 0.008 2 799 94 75 TYR HD2 H 6.567 0.002 3 800 94 75 TYR HE2 H 6.619 0.002 3 801 94 75 TYR C C 173.176 0.000 1 802 94 75 TYR CA C 56.415 0.000 1 803 94 75 TYR CB C 44.350 0.000 1 804 94 75 TYR CD2 C 132.794 0.000 3 805 94 75 TYR CE2 C 117.022 0.000 3 806 94 75 TYR N N 126.692 0.000 1 807 95 76 VAL H H 9.205 0.000 1 808 95 76 VAL HA H 5.062 0.008 1 809 95 76 VAL HB H 1.384 0.004 1 810 95 76 VAL HG1 H 0.833 0.005 2 811 95 76 VAL HG2 H -0.161 0.000 2 812 95 76 VAL C C 172.240 0.000 1 813 95 76 VAL CA C 56.765 0.000 1 814 95 76 VAL CB C 35.981 0.000 1 815 95 76 VAL CG1 C 19.435 0.000 2 816 95 76 VAL CG2 C 21.752 0.000 2 817 95 76 VAL N N 119.427 0.000 1 818 96 77 LEU H H 9.474 0.000 1 819 96 77 LEU HA H 4.942 0.000 1 820 96 77 LEU HB2 H 1.101 0.000 2 821 96 77 LEU HB3 H 2.174 0.008 2 822 96 77 LEU HG H 0.820 0.000 1 823 96 77 LEU HD1 H 0.326 0.000 2 824 96 77 LEU HD2 H -0.044 0.000 2 825 96 77 LEU C C 174.055 0.000 1 826 96 77 LEU CA C 53.501 0.000 1 827 96 77 LEU CB C 43.333 0.000 1 828 96 77 LEU CG C 26.979 0.000 1 829 96 77 LEU CD1 C 23.048 0.000 2 830 96 77 LEU CD2 C 24.714 0.000 2 831 96 77 LEU N N 128.567 0.000 1 832 97 78 LYS H H 9.060 0.000 1 833 97 78 LYS HA H 4.576 0.000 1 834 97 78 LYS HB2 H 1.877 0.000 2 835 97 78 LYS HB3 H 1.566 0.000 2 836 97 78 LYS HG2 H 1.250 0.000 2 837 97 78 LYS HG3 H 1.060 0.000 2 838 97 78 LYS HD2 H 1.645 0.009 2 839 97 78 LYS HD3 H 1.609 0.006 2 840 97 78 LYS HE3 H 2.887 0.000 2 841 97 78 LYS C C 175.538 0.000 1 842 97 78 LYS CA C 55.222 0.000 1 843 97 78 LYS CB C 34.886 0.000 1 844 97 78 LYS CG C 25.448 0.000 1 845 97 78 LYS CD C 29.849 0.000 1 846 97 78 LYS CE C 41.739 0.000 1 847 97 78 LYS N N 126.926 0.000 1 848 98 79 PHE H H 7.713 0.000 1 849 98 79 PHE HA H 4.763 0.000 1 850 98 79 PHE HB2 H 3.247 0.004 2 851 98 79 PHE HB3 H 3.082 0.000 2 852 98 79 PHE HD1 H 7.210 0.006 3 853 98 79 PHE HE1 H 7.096 0.021 3 854 98 79 PHE HZ H 6.966 0.002 1 855 98 79 PHE C C 175.869 0.000 1 856 98 79 PHE CA C 57.848 0.000 1 857 98 79 PHE CB C 38.103 0.000 1 858 98 79 PHE CD1 C 132.181 0.000 3 859 98 79 PHE CE1 C 130.865 0.000 3 860 98 79 PHE CZ C 129.582 0.000 1 861 98 79 PHE N N 126.692 0.000 1 862 99 80 LYS H H 8.332 0.000 1 863 99 80 LYS HA H 3.964 0.000 1 864 99 80 LYS HB2 H 1.902 0.000 2 865 99 80 LYS HB3 H 1.796 0.005 2 866 99 80 LYS HG2 H 1.381 0.000 2 867 99 80 LYS HD2 H 1.624 0.000 2 868 99 80 LYS HD3 H 1.677 0.001 2 869 99 80 LYS HE2 H 2.814 0.003 2 870 99 80 LYS HE3 H 2.830 0.000 2 871 99 80 LYS C C 177.036 0.000 1 872 99 80 LYS CA C 59.158 0.000 1 873 99 80 LYS CB C 32.255 0.000 1 874 99 80 LYS CG C 25.609 0.000 1 875 99 80 LYS CD C 28.816 0.040 1 876 99 80 LYS CE C 41.411 0.000 1 877 99 80 LYS N N 123.177 0.000 1 878 100 81 ALA H H 8.990 0.000 1 879 100 81 ALA HA H 4.597 0.000 1 880 100 81 ALA HB H 1.455 0.000 1 881 100 81 ALA C C 177.525 0.000 1 882 100 81 ALA CA C 51.614 0.000 1 883 100 81 ALA CB C 18.967 0.000 1 884 100 81 ALA N N 121.536 0.000 1 885 101 82 GLY H H 8.000 0.000 1 886 101 82 GLY HA2 H 4.133 0.001 2 887 101 82 GLY HA3 H 4.035 0.001 2 888 101 82 GLY C C 173.695 0.000 1 889 101 82 GLY CA C 45.473 0.000 1 890 101 82 GLY N N 108.016 0.000 1 891 102 83 SER H H 8.125 0.000 1 892 102 83 SER HA H 4.417 0.000 1 893 102 83 SER HB2 H 3.984 0.000 2 894 102 83 SER HB3 H 3.866 0.000 2 895 102 83 SER C C 174.950 0.000 1 896 102 83 SER CA C 57.996 0.000 1 897 102 83 SER CB C 63.982 0.000 1 898 102 83 SER N N 115.451 0.000 1 899 103 84 LYS H H 7.958 0.000 1 900 103 84 LYS HA H 4.221 0.000 1 901 103 84 LYS HB2 H 1.478 0.000 2 902 103 84 LYS HB3 H 1.351 0.000 2 903 103 84 LYS HG2 H 1.262 0.000 2 904 103 84 LYS HD2 H 1.011 0.002 2 905 103 84 LYS HD3 H 0.973 0.011 2 906 103 84 LYS HE2 H 2.445 0.005 2 907 103 84 LYS HE3 H 2.430 0.005 2 908 103 84 LYS C C 177.065 0.000 1 909 103 84 LYS CA C 54.909 0.000 1 910 103 84 LYS CB C 32.019 0.000 1 911 103 84 LYS CG C 24.683 0.000 1 912 103 84 LYS CD C 28.865 0.000 1 913 103 84 LYS CE C 41.008 0.000 1 914 103 84 LYS N N 123.187 0.000 1 915 104 85 ARG H H 8.428 0.000 1 916 104 85 ARG HA H 5.029 0.000 1 917 104 85 ARG HB2 H 1.653 0.005 2 918 104 85 ARG HB3 H 1.653 0.005 2 919 104 85 ARG HG2 H 1.766 0.007 2 920 104 85 ARG HG3 H 1.705 0.025 2 921 104 85 ARG HD2 H 3.245 0.000 2 922 104 85 ARG HD3 H 3.046 0.000 2 923 104 85 ARG C C 173.837 0.000 1 924 104 85 ARG CA C 54.840 0.000 1 925 104 85 ARG CB C 33.099 0.000 1 926 104 85 ARG CG C 27.881 0.000 1 927 104 85 ARG CD C 43.215 0.000 1 928 104 85 ARG N N 128.098 0.000 1 929 105 86 LEU H H 8.15 0.000 1 930 105 86 LEU HA H 4.769 0.007 1 931 105 86 LEU HB2 H 1.755 0.003 2 932 105 86 LEU HB3 H 1.621 0.006 2 933 105 86 LEU HG H 1.677 0.002 1 934 105 86 LEU HD1 H 0.977 0.000 2 935 105 86 LEU HD2 H 1.025 0.008 2 936 105 86 LEU C C 174.026 0.000 1 937 105 86 LEU CA C 53.814 0.000 1 938 105 86 LEU CB C 44.564 0.000 1 939 105 86 LEU CG C 28.209 0.000 1 940 105 86 LEU CD1 C 24.273 0.000 2 941 105 86 LEU CD2 C 25.585 0.000 2 942 105 86 LEU N N 122.005 0.000 1 943 106 87 PHE H H 8.094 0.000 1 944 106 87 PHE HA H 5.137 0.000 1 945 106 87 PHE HB2 H 2.714 0.009 2 946 106 87 PHE HB3 H 2.507 0.007 2 947 106 87 PHE HD1 H 6.886 0.002 3 948 106 87 PHE HE1 H 6.682 0.003 3 949 106 87 PHE HZ H 5.547 0.008 1 950 106 87 PHE C C 174.962 0.000 1 951 106 87 PHE CA C 57.350 0.000 1 952 106 87 PHE CB C 43.733 0.000 1 953 106 87 PHE CD1 C 130.619 0.000 3 954 106 87 PHE CZ C 128.977 0.000 1 955 106 87 PHE N N 119.662 0.000 1 956 107 88 PHE H H 9.358 0.000 1 957 107 88 PHE HA H 5.854 0.000 1 958 107 88 PHE HB2 H 3.362 0.000 2 959 107 88 PHE HB3 H 2.739 0.000 2 960 107 88 PHE HD1 H 7.185 0.003 3 961 107 88 PHE HE1 H 7.072 0.004 3 962 107 88 PHE HZ H 7.244 0.002 1 963 107 88 PHE C C 174.170 0.000 1 964 107 88 PHE CA C 56.493 0.000 1 965 107 88 PHE CB C 44.180 0.000 1 966 107 88 PHE N N 117.084 0.000 1 967 108 89 TRP H H 9.090 0.000 1 968 108 89 TRP HA H 5.863 0.000 1 969 108 89 TRP HB2 H 3.490 0.007 2 970 108 89 TRP HB3 H 3.279 0.011 2 971 108 89 TRP HD1 H 6.895 0.004 1 972 108 89 TRP HE1 H 10.515 0.000 1 973 108 89 TRP HE3 H 7.704 0.003 1 974 108 89 TRP HZ2 H 7.760 0.002 1 975 108 89 TRP HZ3 H 7.036 0.002 1 976 108 89 TRP HH2 H 7.371 0.003 1 977 108 89 TRP C C 175.524 0.000 1 978 108 89 TRP CA C 52.918 0.000 1 979 108 89 TRP CB C 30.525 0.000 1 980 108 89 TRP CD1 C 127.472 0.000 1 981 108 89 TRP CE3 C 123.388 0.000 1 982 108 89 TRP CZ2 C 114.142 0.000 1 983 108 89 TRP CH2 C 124.497 0.000 1 984 108 89 TRP N N 118.256 0.000 1 985 108 89 TRP NE1 N 129.573 0.000 1 986 109 90 MET H H 9.250 0.000 1 987 109 90 MET HA H 4.530 0.000 1 988 109 90 MET HB2 H 2.331 0.000 2 989 109 90 MET HB3 H 2.143 0.002 2 990 109 90 MET HG2 H 2.796 0.000 2 991 109 90 MET HG3 H 2.599 0.000 2 992 109 90 MET HE H 1.390 0.000 1 993 109 90 MET C C 175.999 0.000 1 994 109 90 MET CA C 56.493 0.000 1 995 109 90 MET CB C 32.611 0.000 1 996 109 90 MET CE C 16.852 0.000 1 997 109 90 MET N N 120.599 0.000 1 998 110 91 GLN H H 8.447 0.000 1 999 110 91 GLN HA H 4.335 0.000 1 1000 110 91 GLN C C 174.775 0.000 1 1001 110 91 GLN CA C 53.793 0.000 1 1002 110 91 GLN CB C 29.020 0.000 1 1003 110 91 GLN N N 117.318 0.000 1 1004 111 92 GLU H H 6.702 0.000 1 1005 111 92 GLU HA H 4.372 0.007 1 1006 111 92 GLU HB2 H 2.652 0.005 2 1007 111 92 GLU HB3 H 1.800 0.004 2 1008 111 92 GLU HG2 H 2.922 0.006 2 1009 111 92 GLU HG3 H 2.835 0.002 2 1010 111 92 GLU C C 175.927 0.000 1 1011 111 92 GLU CA C 54.283 0.000 1 1012 111 92 GLU CB C 30.350 0.000 1 1013 111 92 GLU CG C 36.124 0.038 1 1014 111 92 GLU N N 119.896 0.000 1 1015 112 93 PRO HA H 4.249 0.000 1 1016 112 93 PRO HB2 H 2.323 0.000 2 1017 112 93 PRO HB3 H 1.989 0.000 2 1018 112 93 PRO HG2 H 2.183 0.000 2 1019 112 93 PRO HG3 H 1.896 0.000 2 1020 112 93 PRO HD2 H 4.076 0.004 2 1021 112 93 PRO HD3 H 3.998 0.002 2 1022 112 93 PRO C C 177.295 0.000 1 1023 112 93 PRO CA C 65.312 0.000 1 1024 112 93 PRO CB C 33.068 0.000 1 1025 112 93 PRO CG C 27.682 0.000 1 1026 112 93 PRO CD C 48.996 0.000 1 1027 113 94 LYS H H 8.040 0.000 1 1028 113 94 LYS HA H 4.779 0.000 1 1029 113 94 LYS HB2 H 2.046 0.000 2 1030 113 94 LYS HB3 H 1.914 0.000 2 1031 113 94 LYS HG2 H 1.563 0.000 2 1032 113 94 LYS HG3 H 1.469 0.000 2 1033 113 94 LYS HD2 H 1.757 0.004 2 1034 113 94 LYS HE2 H 3.041 0.004 2 1035 113 94 LYS C C 177.754 0.000 1 1036 113 94 LYS CA C 54.518 0.000 1 1037 113 94 LYS CB C 33.587 0.000 1 1038 113 94 LYS CG C 24.929 0.000 1 1039 113 94 LYS CD C 28.976 0.000 1 1040 113 94 LYS CE C 41.903 0.000 1 1041 113 94 LYS N N 114.272 0.000 1 1042 114 95 THR H H 8.680 0.000 1 1043 114 95 THR HA H 4.331 0.005 1 1044 114 95 THR HB H 4.489 0.005 1 1045 114 95 THR HG2 H 1.233 0.003 1 1046 114 95 THR C C 177.024 0.000 1 1047 114 95 THR CA C 62.464 0.000 1 1048 114 95 THR CB C 69.539 0.000 1 1049 114 95 THR CG2 C 20.751 0.000 1 1050 114 95 THR N N 111.460 0.000 1 1051 115 96 ASP H H 8.251 0.000 1 1052 115 96 ASP HA H 4.286 0.000 1 1053 115 96 ASP HB2 H 2.723 0.002 2 1054 115 96 ASP HB3 H 2.659 0.001 2 1055 115 96 ASP C C 176.733 0.000 1 1056 115 96 ASP CA C 56.519 0.000 1 1057 115 96 ASP CB C 40.213 0.000 1 1058 115 96 ASP N N 119.662 0.000 1 1059 116 97 GLN H H 8.231 0.000 1 1060 116 97 GLN HA H 4.417 0.000 1 1061 116 97 GLN HB2 H 1.734 0.000 2 1062 116 97 GLN HB3 H 1.628 0.000 2 1063 116 97 GLN HG2 H 2.178 0.000 2 1064 116 97 GLN HG3 H 2.111 0.000 2 1065 116 97 GLN HE21 H 6.774 0.007 2 1066 116 97 GLN HE22 H 7.481 0.003 2 1067 116 97 GLN C C 175.153 0.000 1 1068 116 97 GLN CA C 55.022 0.000 1 1069 116 97 GLN CB C 29.398 0.000 1 1070 116 97 GLN CG C 34.422 0.000 1 1071 116 97 GLN N N 115.209 0.000 1 1072 116 97 GLN NE2 N 112.514 0.000 1 1073 117 98 ASP H H 7.638 0.002 1 1074 117 98 ASP HA H 3.987 0.001 1 1075 117 98 ASP HB2 H 3.004 0.001 2 1076 117 98 ASP HB3 H 2.838 0.002 2 1077 117 98 ASP C C 177.381 0.000 1 1078 117 98 ASP CA C 58.820 0.000 1 1079 117 98 ASP CB C 38.989 0.000 1 1080 117 98 ASP N N 122.471 0.009 1 1081 118 99 GLU H H 8.329 0.000 1 1082 118 99 GLU HA H 4.079 0.000 1 1083 118 99 GLU HB2 H 2.059 0.008 2 1084 118 99 GLU HG2 H 2.417 0.000 2 1085 118 99 GLU HG3 H 2.320 0.000 2 1086 118 99 GLU C C 179.239 0.000 1 1087 118 99 GLU CA C 59.229 0.000 1 1088 118 99 GLU CB C 28.885 0.000 1 1089 118 99 GLU CG C 36.831 0.000 1 1090 118 99 GLU N N 116.849 0.000 1 1091 119 100 GLU H H 7.932 0.000 1 1092 119 100 GLU HA H 4.171 0.007 1 1093 119 100 GLU HB2 H 1.988 0.001 2 1094 119 100 GLU HB3 H 1.746 0.006 2 1095 119 100 GLU HG2 H 2.217 0.002 2 1096 119 100 GLU HG3 H 2.158 0.010 2 1097 119 100 GLU C C 178.332 0.000 1 1098 119 100 GLU CA C 58.740 0.000 1 1099 119 100 GLU CB C 28.842 0.000 1 1100 119 100 GLU CG C 35.096 0.000 1 1101 119 100 GLU N N 122.942 0.000 1 1102 120 101 HIS H H 8.594 0.000 1 1103 120 101 HIS HA H 4.238 0.001 1 1104 120 101 HIS HD2 H 6.585 0.002 1 1105 120 101 HIS HE1 H 7.615 0.002 1 1106 120 101 HIS C C 176.575 0.000 1 1107 120 101 HIS CA C 58.815 0.000 1 1108 120 101 HIS CB C 28.397 0.000 1 1109 120 101 HIS CD2 C 120.475 0.000 1 1110 120 101 HIS CE1 C 138.017 0.000 1 1111 120 101 HIS N N 118.734 0.000 1 1112 121 102 CYS H H 7.936 0.000 1 1113 121 102 CYS HA H 3.988 0.000 1 1114 121 102 CYS HB2 H 3.240 0.000 2 1115 121 102 CYS HB3 H 2.610 0.000 2 1116 121 102 CYS C C 176.503 0.000 1 1117 121 102 CYS CA C 62.110 0.000 1 1118 121 102 CYS CB C 26.439 0.000 1 1119 121 102 CYS N N 117.562 0.000 1 1120 122 103 ARG H H 8.482 0.000 1 1121 122 103 ARG HA H 4.181 0.000 1 1122 122 103 ARG HE H 7.725 0.000 1 1123 122 103 ARG HB2 H 2.023 0.000 2 1124 122 103 ARG HG2 H 1.777 0.000 2 1125 122 103 ARG HG3 H 1.576 0.000 2 1126 122 103 ARG HD2 H 3.182 0.000 2 1127 122 103 ARG HD3 H 3.282 0.000 2 1128 122 103 ARG C C 179.642 0.000 1 1129 122 103 ARG CA C 60.036 0.000 1 1130 122 103 ARG CB C 30.010 0.000 1 1131 122 103 ARG CG C 27.635 0.000 1 1132 122 103 ARG CD C 42.887 0.000 1 1133 122 103 ARG N N 120.609 0.000 1 1134 122 103 ARG NE N 83.469 0.000 1 1135 123 104 LYS H H 8.643 0.000 1 1136 123 104 LYS HA H 3.818 0.000 1 1137 123 104 LYS HB2 H 2.157 0.000 2 1138 123 104 LYS HB3 H 1.755 0.004 2 1139 123 104 LYS HG2 H 1.792 0.007 2 1140 123 104 LYS HG3 H 1.477 0.009 2 1141 123 104 LYS HD2 H 1.906 0.004 2 1142 123 104 LYS HD3 H 1.732 0.005 2 1143 123 104 LYS HE2 H 3.049 0.000 2 1144 123 104 LYS C C 178.015 0.000 1 1145 123 104 LYS CA C 59.377 0.000 1 1146 123 104 LYS CB C 32.696 0.000 1 1147 123 104 LYS CG C 26.211 0.056 1 1148 123 104 LYS CD C 29.439 0.000 1 1149 123 104 LYS CE C 42.395 0.000 1 1150 123 104 LYS N N 118.959 0.000 1 1151 124 105 VAL H H 8.167 0.000 1 1152 124 105 VAL HA H 3.435 0.000 1 1153 124 105 VAL HB H 2.057 0.000 1 1154 124 105 VAL HG1 H 0.738 0.004 2 1155 124 105 VAL HG2 H 0.340 0.000 2 1156 124 105 VAL C C 176.834 0.000 1 1157 124 105 VAL CA C 67.267 0.000 1 1158 124 105 VAL CB C 31.048 0.000 1 1159 124 105 VAL CG1 C 22.678 0.000 2 1160 124 105 VAL CG2 C 21.381 0.000 2 1161 124 105 VAL N N 118.021 0.000 1 1162 125 106 ASN H H 7.511 0.000 1 1163 125 106 ASN HA H 4.233 0.000 1 1164 125 106 ASN HB2 H 2.892 0.000 2 1165 125 106 ASN HB3 H 2.813 0.000 2 1166 125 106 ASN HD21 H 8.933 0.000 2 1167 125 106 ASN HD22 H 7.446 0.000 2 1168 125 106 ASN C C 177.122 0.000 1 1169 125 106 ASN CA C 58.116 0.000 1 1170 125 106 ASN CB C 39.892 0.000 1 1171 125 106 ASN N N 113.569 0.000 1 1172 125 106 ASN ND2 N 120.029 0.000 1 1173 126 107 GLU H H 8.431 0.000 1 1174 126 107 GLU HA H 3.989 0.000 1 1175 126 107 GLU HB2 H 1.905 0.000 2 1176 126 107 GLU HB3 H 1.725 0.005 2 1177 126 107 GLU HG2 H 2.155 0.004 2 1178 126 107 GLU HG3 H 1.918 0.004 2 1179 126 107 GLU C C 178.346 0.000 1 1180 126 107 GLU CA C 59.359 0.000 1 1181 126 107 GLU CB C 29.333 0.000 1 1182 126 107 GLU CG C 35.413 0.000 1 1183 126 107 GLU N N 119.662 0.000 1 1184 127 108 TYR H H 8.262 0.000 1 1185 127 108 TYR HA H 4.389 0.000 1 1186 127 108 TYR HB2 H 2.916 0.000 2 1187 127 108 TYR HB3 H 2.744 0.000 2 1188 127 108 TYR HD1 H 6.991 0.002 3 1189 127 108 TYR HE1 H 6.755 0.001 3 1190 127 108 TYR C C 176.244 0.000 1 1191 127 108 TYR CA C 60.775 0.000 1 1192 127 108 TYR CB C 37.750 0.000 1 1193 127 108 TYR CD1 C 132.339 0.000 3 1194 127 108 TYR CE1 C 118.230 0.000 3 1195 127 108 TYR N N 115.912 0.000 1 1196 128 109 LEU H H 7.810 0.000 1 1197 128 109 LEU HA H 4.069 0.000 1 1198 128 109 LEU HB2 H 1.626 0.000 2 1199 128 109 LEU HB3 H 1.408 0.000 2 1200 128 109 LEU HG H 2.205 0.004 1 1201 128 109 LEU HD1 H 0.648 0.000 2 1202 128 109 LEU HD2 H 0.506 0.000 2 1203 128 109 LEU C C 178.822 0.000 1 1204 128 109 LEU CA C 57.099 0.000 1 1205 128 109 LEU CB C 40.779 0.000 1 1206 128 109 LEU CG C 25.585 0.000 1 1207 128 109 LEU CD1 C 22.445 0.000 2 1208 128 109 LEU CD2 C 25.913 0.000 2 1209 128 109 LEU N N 111.225 0.000 1 1210 129 110 ASN H H 7.426 0.000 1 1211 129 110 ASN HA H 4.990 0.000 1 1212 129 110 ASN HB2 H 2.885 0.000 2 1213 129 110 ASN HD21 H 7.161 0.000 2 1214 129 110 ASN HD22 H 7.673 0.003 2 1215 129 110 ASN C C 174.617 0.000 1 1216 129 110 ASN CA C 54.362 0.000 1 1217 129 110 ASN CB C 40.151 0.000 1 1218 129 110 ASN N N 110.757 0.000 1 1219 129 110 ASN ND2 N 114.951 0.000 1 1220 130 111 ASN H H 8.374 0.000 1 1221 130 111 ASN HA H 5.086 0.000 1 1222 130 111 ASN HB2 H 2.820 0.008 2 1223 130 111 ASN HB3 H 2.694 0.034 2 1224 130 111 ASN HD21 H 6.820 0.003 2 1225 130 111 ASN HD22 H 7.608 0.002 2 1226 130 111 ASN C C 170.484 0.000 1 1227 130 111 ASN CA C 51.671 0.000 1 1228 130 111 ASN CB C 38.975 0.000 1 1229 130 111 ASN N N 119.896 0.000 1 1230 130 111 ASN ND2 N 112.717 0.000 1 1231 131 112 PRO HA H 4.734 0.004 1 1232 131 112 PRO HB2 H 2.599 0.007 2 1233 131 112 PRO HB3 H 1.919 0.007 2 1234 131 112 PRO HG2 H 2.111 0.008 2 1235 131 112 PRO HG3 H 2.027 0.006 2 1236 131 112 PRO HD2 H 3.576 0.005 2 1237 131 112 PRO HD3 H 3.336 0.005 2 1238 131 112 PRO CA C 61.682 0.000 1 1239 131 112 PRO CB C 30.833 0.000 1 1240 131 112 PRO CG C 27.225 0.000 1 1241 131 112 PRO CD C 49.931 0.016 1 1242 132 113 PRO HA H 4.492 0.005 1 1243 132 113 PRO HB2 H 2.312 0.006 2 1244 132 113 PRO HB3 H 2.063 0.006 2 1245 132 113 PRO HG2 H 2.083 0.005 2 1246 132 113 PRO HG3 H 2.028 0.004 2 1247 132 113 PRO HD2 H 3.850 0.005 2 1248 132 113 PRO HD3 H 3.525 0.005 2 1249 132 113 PRO C C 176.532 0.000 1 1250 132 113 PRO CA C 62.419 0.000 1 1251 132 113 PRO CB C 31.571 0.000 1 1252 132 113 PRO CG C 27.682 0.000 1 1253 132 113 PRO CD C 50.203 0.000 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D HN(CA)CO' '3D half-filtered NOESY' 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 entity_2 _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 1 940 1 GLN HA H 4.459 0.003 1 2 940 1 GLN HB2 H 2.200 0.006 2 3 940 1 GLN HB3 H 2.042 0.003 2 4 940 1 GLN HG2 H 2.429 0.008 2 5 940 1 GLN HE21 H 7.643 0.000 2 6 940 1 GLN HE22 H 6.894 0.000 2 7 940 1 GLN CA C 55.434 0.000 1 8 940 1 GLN CB C 29.708 0.000 1 9 940 1 GLN CG C 33.371 0.000 1 10 940 1 GLN N N 121.776 0.000 1 11 940 1 GLN NE2 N 113.274 0.000 1 12 941 2 GLU H H 8.441 0.001 1 13 941 2 GLU HA H 4.266 0.007 1 14 941 2 GLU HB2 H 2.225 0.008 2 15 941 2 GLU HB3 H 1.812 0.002 2 16 941 2 GLU HG2 H 2.568 0.004 2 17 941 2 GLU HG3 H 2.472 0.003 2 18 941 2 GLU CA C 55.317 0.000 1 19 941 2 GLU CB C 29.155 0.018 1 20 941 2 GLU CG C 36.462 0.000 1 21 941 2 GLU N N 121.990 0.000 1 22 942 3 PRO HA H 4.574 0.000 1 23 942 3 PRO HB2 H 2.559 0.006 2 24 942 3 PRO HB3 H 2.328 0.005 2 25 942 3 PRO HG2 H 2.179 0.005 2 26 942 3 PRO HG3 H 2.101 0.001 2 27 942 3 PRO HD2 H 3.641 0.007 2 28 942 3 PRO HD3 H 3.545 0.006 2 29 942 3 PRO C C 176.045 0.000 1 30 942 3 PRO CA C 62.888 0.000 1 31 942 3 PRO CB C 32.527 0.000 1 32 942 3 PRO CG C 28.030 0.000 1 33 942 3 PRO CD C 50.539 0.000 1 34 943 4 GLU H H 8.360 0.000 1 35 943 4 GLU HA H 4.644 0.010 1 36 943 4 GLU HB2 H 2.120 0.004 2 37 943 4 GLU HB3 H 1.782 0.012 2 38 943 4 GLU HG2 H 2.454 0.003 2 39 943 4 GLU HG3 H 2.389 0.005 2 40 943 4 GLU C C 173.222 0.000 1 41 943 4 GLU CA C 54.250 0.000 1 42 943 4 GLU CB C 28.874 0.000 1 43 943 4 GLU CG C 36.181 0.048 1 44 943 4 GLU N N 120.409 0.000 1 45 944 5 PRO HA H 2.746 0.000 1 46 944 5 PRO HB2 H 1.374 0.004 2 47 944 5 PRO HB3 H 1.213 0.054 2 48 944 5 PRO HG2 H 2.075 0.000 2 49 944 5 PRO HG3 H 2.016 0.000 2 50 944 5 PRO HD2 H 3.969 0.003 2 51 944 5 PRO HD3 H 3.651 0.005 2 52 944 5 PRO CA C 60.624 0.000 1 53 944 5 PRO CB C 30.027 0.000 1 54 944 5 PRO CG C 27.187 0.000 1 55 944 5 PRO CD C 49.972 0.004 1 56 945 6 PRO HA H 4.256 0.006 1 57 945 6 PRO HB2 H 1.936 0.001 2 58 945 6 PRO HB3 H 1.655 0.009 2 59 945 6 PRO HG2 H 1.649 0.005 2 60 945 6 PRO HG3 H 1.359 0.000 2 61 945 6 PRO HD2 H 2.743 0.000 2 62 945 6 PRO HD3 H 1.768 0.000 2 63 945 6 PRO C C 175.464 0.000 1 64 945 6 PRO CA C 61.220 0.000 1 65 945 6 PRO CB C 32.299 0.000 1 66 945 6 PRO CG C 30.037 0.009 1 67 945 6 PRO CD C 49.415 0.009 1 68 946 7 GLU H H 7.935 0.003 1 69 946 7 GLU HA H 4.348 0.008 1 70 946 7 GLU HB2 H 2.094 0.000 2 71 946 7 GLU HB3 H 1.772 0.001 2 72 946 7 GLU HG2 H 2.376 0.001 2 73 946 7 GLU HG3 H 2.297 0.008 2 74 946 7 GLU C C 174.301 0.000 1 75 946 7 GLU CA C 54.474 0.000 1 76 946 7 GLU CB C 28.592 0.000 1 77 946 7 GLU CG C 36.181 0.000 1 78 946 7 GLU N N 118.201 0.000 1 79 947 8 PRO HA H 4.851 0.004 1 80 947 8 PRO HB2 H 1.719 0.005 2 81 947 8 PRO HB3 H 2.145 0.005 2 82 947 8 PRO HG2 H 2.103 0.000 2 83 947 8 PRO HG3 H 1.855 0.000 2 84 947 8 PRO HD2 H 3.750 0.007 2 85 947 8 PRO HD3 H 3.617 0.005 2 86 947 8 PRO C C 175.864 0.000 1 87 947 8 PRO CA C 62.906 0.000 1 88 947 8 PRO CB C 32.233 0.000 1 89 947 8 PRO CG C 28.311 0.000 1 90 947 8 PRO CD C 50.187 0.005 1 91 948 9 PHE H H 7.869 0.000 1 92 948 9 PHE HA H 5.070 0.002 1 93 948 9 PHE HB2 H 3.102 0.004 2 94 948 9 PHE HD1 H 7.217 0.001 3 95 948 9 PHE HE1 H 6.953 0.003 3 96 948 9 PHE HZ H 6.785 0.004 1 97 948 9 PHE C C 171.805 0.005 1 98 948 9 PHE CA C 55.036 0.000 1 99 948 9 PHE CB C 41.522 0.000 1 100 948 9 PHE CD1 C 132.939 0.000 3 101 948 9 PHE N N 116.599 0.000 1 102 949 10 GLU H H 8.451 0.002 1 103 949 10 GLU HA H 4.932 0.002 1 104 949 10 GLU HB3 H 1.919 0.004 2 105 949 10 GLU HG2 H 2.214 0.007 2 106 949 10 GLU HG3 H 2.098 0.004 2 107 949 10 GLU C C 175.891 0.000 1 108 949 10 GLU CA C 54.266 0.000 1 109 949 10 GLU CB C 30.924 0.000 1 110 949 10 GLU CG C 36.204 0.000 1 111 949 10 GLU N N 119.256 0.000 1 112 950 11 TYR H H 9.116 0.003 1 113 950 11 TYR HA H 4.609 0.001 1 114 950 11 TYR HB2 H 2.512 0.011 2 115 950 11 TYR HB3 H 2.470 0.003 2 116 950 11 TYR HD1 H 7.040 0.033 3 117 950 11 TYR HE1 H 6.953 0.002 3 118 950 11 TYR HH H 7.050 0.000 1 119 950 11 TYR C C 173.463 0.000 1 120 950 11 TYR CA C 57.347 0.000 1 121 950 11 TYR CB C 41.240 0.000 1 122 950 11 TYR CD1 C 132.658 0.000 3 123 950 11 TYR CE1 C 118.411 0.000 3 124 950 11 TYR N N 126.402 0.000 1 125 951 12 ILE H H 7.585 0.005 1 126 951 12 ILE HA H 3.949 0.004 1 127 951 12 ILE HB H 1.641 0.002 1 128 951 12 ILE HG12 H 1.343 0.004 2 129 951 12 ILE HG13 H 1.055 0.003 2 130 951 12 ILE HG2 H 0.789 0.006 1 131 951 12 ILE HD1 H 0.804 0.000 1 132 951 12 ILE C C 174.396 0.000 1 133 951 12 ILE CA C 59.786 0.000 1 134 951 12 ILE CB C 39.273 0.000 1 135 951 12 ILE CG1 C 26.906 0.000 1 136 951 12 ILE CG2 C 17.338 0.000 1 137 951 12 ILE CD1 C 12.771 0.000 1 138 951 12 ILE N N 126.987 0.000 1 139 952 13 ASP H H 7.941 0.000 1 140 952 13 ASP HA H 4.308 0.005 1 141 952 13 ASP HB2 H 2.691 0.007 2 142 952 13 ASP HB3 H 2.451 0.003 2 143 952 13 ASP C C 174.519 0.000 1 144 952 13 ASP CA C 53.912 0.000 1 145 952 13 ASP CB C 41.521 0.000 1 146 952 13 ASP N N 124.902 0.000 1 147 953 14 ASP H H 7.839 0.000 1 148 953 14 ASP HA H 4.305 0.000 1 149 953 14 ASP HB2 H 2.587 0.004 2 150 953 14 ASP HB3 H 2.533 0.003 2 151 953 14 ASP C C 180.939 0.000 1 152 953 14 ASP CA C 55.036 0.000 1 153 953 14 ASP CB C 42.352 0.000 1 154 953 14 ASP N N 126.527 0.000 1 stop_ save_