data_26643 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N chemical shift assignments for the N-WASP-GBD Nck complex ; _BMRB_accession_number 26643 _BMRB_flat_file_name bmr26643.str _Entry_type original _Submission_date 2015-08-30 _Accession_date 2015-08-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone assignment for a fusion protein of N-WASP (aa 196-272) and Nck1 (aa 62-83).' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Qiong . . 2 Okrut Julia . . 3 Taunton Jack . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 136 "13C chemical shifts" 264 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-23 original BMRB . stop_ _Original_release_date 2015-09-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Allosteric N-WASP activation by an inter-SH3 domain linker in Nck ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Okrut Julia . . 2 Prakash Sumit . . 3 Wu Qiong . . 4 Kelly Mark JS . 5 Taunton Jack . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword N-WASP Nck 'SH3 adapter' 'actin cytoskeleton' 'signal transduction' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GBD-Nck _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GBD-Nck $GBD-Nck 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_GBD-Nck _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GBD-Nck _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; GHMTKADIGTPSNFQHIGHV GWDPNTGFDLNNLDPELKNL FDMCGISEAQLKDRETSKVI YDFIEKTGGVEAVKNELRRQ GGSGGSARKASIVKNLKDTL GIGKVKRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 HIS 3 3 MET 4 4 THR 5 5 LYS 6 6 ALA 7 7 ASP 8 8 ILE 9 9 GLY 10 10 THR 11 11 PRO 12 12 SER 13 13 ASN 14 14 PHE 15 15 GLN 16 16 HIS 17 17 ILE 18 18 GLY 19 19 HIS 20 20 VAL 21 21 GLY 22 22 TRP 23 23 ASP 24 24 PRO 25 25 ASN 26 26 THR 27 27 GLY 28 28 PHE 29 29 ASP 30 30 LEU 31 31 ASN 32 32 ASN 33 33 LEU 34 34 ASP 35 35 PRO 36 36 GLU 37 37 LEU 38 38 LYS 39 39 ASN 40 40 LEU 41 41 PHE 42 42 ASP 43 43 MET 44 44 CYS 45 45 GLY 46 46 ILE 47 47 SER 48 48 GLU 49 49 ALA 50 50 GLN 51 51 LEU 52 52 LYS 53 53 ASP 54 54 ARG 55 55 GLU 56 56 THR 57 57 SER 58 58 LYS 59 59 VAL 60 60 ILE 61 61 TYR 62 62 ASP 63 63 PHE 64 64 ILE 65 65 GLU 66 66 LYS 67 67 THR 68 68 GLY 69 69 GLY 70 70 VAL 71 71 GLU 72 72 ALA 73 73 VAL 74 74 LYS 75 75 ASN 76 76 GLU 77 77 LEU 78 78 ARG 79 79 ARG 80 80 GLN 81 81 GLY 82 82 GLY 83 83 SER 84 84 GLY 85 85 GLY 86 86 SER 87 87 ALA 88 88 ARG 89 89 LYS 90 90 ALA 91 91 SER 92 92 ILE 93 93 VAL 94 94 LYS 95 95 ASN 96 96 LEU 97 97 LYS 98 98 ASP 99 99 THR 100 100 LEU 101 101 GLY 102 102 ILE 103 103 GLY 104 104 LYS 105 105 VAL 106 106 LYS 107 107 ARG 108 108 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18165 entity_1 59.26 65 100.00 100.00 5.36e-39 PDB 2LNH "Enterohaemorrhagic E. Coli (Ehec) Exploits A Tryptophan Switch To Hijack Host F-Actin Assembly" 59.26 65 100.00 100.00 5.36e-39 DBJ BAA11082 "N-WASP [Bos taurus]" 73.15 505 97.47 98.73 8.10e-47 DBJ BAA21534 "N-WASP [Rattus rattus]" 73.15 501 97.47 98.73 1.29e-46 DBJ BAE25143 "unnamed protein product [Mus musculus]" 73.15 443 97.47 98.73 1.42e-46 DBJ BAE25639 "unnamed protein product [Mus musculus]" 73.15 501 97.47 98.73 1.41e-46 DBJ BAE28201 "unnamed protein product [Mus musculus]" 73.15 414 97.47 98.73 1.19e-46 EMBL CAC69994 "N-WASP protein [Mus musculus]" 73.15 501 97.47 98.73 1.41e-46 EMBL CAH89371 "hypothetical protein [Pongo abelii]" 73.15 506 97.47 98.73 9.67e-47 EMBL CAH91010 "hypothetical protein [Pongo abelii]" 73.15 494 97.47 98.73 6.98e-47 EMBL CAL26602 "WASL protein [Homo sapiens]" 73.15 505 97.47 98.73 7.69e-47 GB AAH52955 "Wiskott-Aldrich syndrome-like [Homo sapiens]" 73.15 505 97.47 98.73 7.69e-47 GB AAH55045 "Wiskott-Aldrich syndrome-like (human) [Mus musculus]" 73.15 501 97.47 98.73 1.43e-46 GB AAI51608 "Wiskott-Aldrich syndrome-like [Bos taurus]" 73.15 505 97.47 98.73 8.61e-47 GB AAQ96857 "unknown [Homo sapiens]" 73.15 505 97.47 98.73 7.69e-47 GB AAV38348 "Wiskott-Aldrich syndrome-like [synthetic construct]" 73.15 506 97.47 98.73 7.55e-47 REF NP_001103835 "neural Wiskott-Aldrich syndrome protein [Rattus norvegicus]" 73.15 501 97.47 98.73 1.43e-46 REF NP_001128797 "neural Wiskott-Aldrich syndrome protein [Pongo abelii]" 73.15 505 97.47 98.73 7.69e-47 REF NP_001253726 "neural Wiskott-Aldrich syndrome protein [Macaca mulatta]" 73.15 505 97.47 98.73 8.01e-47 REF NP_003932 "neural Wiskott-Aldrich syndrome protein [Homo sapiens]" 73.15 505 97.47 98.73 7.69e-47 REF NP_082735 "neural Wiskott-Aldrich syndrome protein isoform 1 [Mus musculus]" 73.15 501 97.47 98.73 1.41e-46 SP O00401 "RecName: Full=Neural Wiskott-Aldrich syndrome protein; Short=N-WASP" 73.15 505 97.47 98.73 7.69e-47 SP O08816 "RecName: Full=Neural Wiskott-Aldrich syndrome protein; Short=N-WASP" 73.15 501 97.47 98.73 1.29e-46 SP Q91YD9 "RecName: Full=Neural Wiskott-Aldrich syndrome protein; Short=N-WASP" 73.15 501 97.47 98.73 1.41e-46 SP Q95107 "RecName: Full=Neural Wiskott-Aldrich syndrome protein; Short=N-WASP" 73.15 505 97.47 98.73 8.10e-47 TPG DAA30422 "TPA: neural Wiskott-Aldrich syndrome protein [Bos taurus]" 73.15 505 97.47 98.73 8.10e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GBD-Nck 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 $GBD-Nck 'recombinant technology' . Escherichia coli . 'modified pet24' 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 $GBD-Nck 550 uM '[U-98% 13C; U-98% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 4.2 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 na indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0 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 $NMRView $NMRPipe stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GBD-Nck _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 4 4 THR C C 174.3548 0.0000 1 2 4 4 THR CA C 61.7732 0.0000 1 3 4 4 THR CB C 69.9491 0.0000 1 4 5 5 LYS H H 8.3816 0.0000 1 5 5 5 LYS HA H 4.2992 0.0000 1 6 5 5 LYS C C 176.0956 0.0000 1 7 5 5 LYS CA C 56.4262 0.0000 1 8 5 5 LYS CB C 33.1334 0.0000 1 9 5 5 LYS N N 123.9607 0.0000 1 10 6 6 ALA H H 8.3024 0.0000 1 11 6 6 ALA C C 177.3040 0.0000 1 12 6 6 ALA CA C 52.5182 0.0000 1 13 6 6 ALA CB C 19.3857 0.0000 1 14 6 6 ALA N N 125.2734 0.0000 1 15 7 7 ASP H H 8.2711 0.0000 1 16 7 7 ASP C C 176.3283 0.0000 1 17 7 7 ASP CA C 54.2879 0.0000 1 18 7 7 ASP CB C 41.3082 0.0000 1 19 7 7 ASP N N 119.9159 0.0000 1 20 8 8 ILE H H 8.0194 0.0000 1 21 8 8 ILE HA H 4.1779 0.0000 1 22 8 8 ILE C C 176.7264 0.0000 1 23 8 8 ILE CA C 61.5147 0.0000 1 24 8 8 ILE CB C 38.7821 0.0000 1 25 8 8 ILE N N 120.2600 0.0000 1 26 9 9 GLY H H 8.4327 0.0000 1 27 9 9 GLY HA2 H 3.9744 0.0000 2 28 9 9 GLY C C 173.9103 0.0000 1 29 9 9 GLY CA C 45.1831 0.0000 1 30 9 9 GLY N N 111.9905 0.0000 1 31 10 10 THR H H 8.0386 0.0000 1 32 10 10 THR CA C 59.8269 0.0000 1 33 10 10 THR CB C 69.7747 0.0000 1 34 10 10 THR N N 116.5768 0.0000 1 35 13 13 ASN C C 174.9354 0.0000 1 36 13 13 ASN CA C 53.2083 0.0000 1 37 13 13 ASN CB C 38.6909 0.0000 1 38 14 14 PHE H H 8.1130 0.0000 1 39 14 14 PHE C C 175.5872 0.0000 1 40 14 14 PHE CA C 58.0084 0.0000 1 41 14 14 PHE CB C 39.4062 0.0000 1 42 14 14 PHE N N 120.2182 0.0000 1 43 15 15 GLN H H 8.1716 0.0000 1 44 15 15 GLN CA C 55.9551 0.0000 1 45 15 15 GLN CB C 29.5435 0.0000 1 46 15 15 GLN N N 121.4291 0.0000 1 47 16 16 HIS C C 175.3214 0.0000 1 48 16 16 HIS CA C 56.2427 0.0000 1 49 16 16 HIS CB C 30.6129 0.0000 1 50 17 17 ILE H H 8.0224 0.0000 1 51 17 17 ILE HA H 4.1522 0.0000 1 52 17 17 ILE C C 176.6322 0.0000 1 53 17 17 ILE CA C 61.5269 0.0000 1 54 17 17 ILE CB C 38.5844 0.0000 1 55 17 17 ILE N N 122.0669 0.0000 1 56 18 18 GLY H H 8.7077 0.0000 1 57 18 18 GLY C C 175.1936 0.0000 1 58 18 18 GLY CA C 45.2409 0.0000 1 59 18 18 GLY N N 112.8749 0.0000 1 60 19 19 HIS H H 8.3061 0.0000 1 61 19 19 HIS C C 175.2007 0.0000 1 62 19 19 HIS CA C 56.3017 0.0000 1 63 19 19 HIS CB C 31.1530 0.0000 1 64 19 19 HIS N N 119.8465 0.0000 1 65 20 20 VAL H H 8.4219 0.0000 1 66 20 20 VAL HA H 4.2163 0.0000 1 67 20 20 VAL C C 175.7833 0.0000 1 68 20 20 VAL CA C 62.5946 0.0000 1 69 20 20 VAL CB C 32.9910 0.0000 1 70 20 20 VAL N N 122.3354 0.0000 1 71 21 21 GLY H H 8.6503 0.0000 1 72 21 21 GLY HA2 H 4.0855 0.0000 2 73 21 21 GLY C C 173.0472 0.0000 1 74 21 21 GLY CA C 46.4114 0.0000 1 75 21 21 GLY N N 111.6358 0.0000 1 76 22 22 TRP H H 7.8062 0.0000 1 77 22 22 TRP HA H 4.2930 0.0000 1 78 22 22 TRP C C 172.8456 0.0000 1 79 22 22 TRP CA C 57.6125 0.0000 1 80 22 22 TRP CB C 31.2260 0.0000 1 81 22 22 TRP N N 123.4408 0.0000 1 82 23 23 ASP H H 7.0610 0.0000 1 83 23 23 ASP CA C 50.1014 0.0000 1 84 23 23 ASP CB C 45.2849 0.0000 1 85 23 23 ASP N N 128.6973 0.0000 1 86 24 24 PRO C C 176.9991 0.0000 1 87 24 24 PRO CA C 63.5299 0.0000 1 88 24 24 PRO CB C 31.8875 0.0000 1 89 25 25 ASN H H 8.4640 0.0000 1 90 25 25 ASN C C 176.6505 0.0000 1 91 25 25 ASN CA C 54.5460 0.0000 1 92 25 25 ASN CB C 39.8754 0.0000 1 93 25 25 ASN N N 113.5559 0.0000 1 94 26 26 THR H H 7.7288 0.0000 1 95 26 26 THR HA H 4.3485 0.0000 1 96 26 26 THR C C 174.6547 0.0000 1 97 26 26 THR CA C 61.5019 0.0000 1 98 26 26 THR CB C 69.7759 0.0000 1 99 26 26 THR N N 108.4373 0.0000 1 100 27 27 GLY H H 7.9574 0.0000 1 101 27 27 GLY HA2 H 4.2116 0.0000 2 102 27 27 GLY HA3 H 3.5222 0.0000 2 103 27 27 GLY C C 143.3368 0.0000 1 104 27 27 GLY CA C 45.3352 0.0000 1 105 27 27 GLY N N 110.5997 0.0000 1 106 28 28 PHE H H 8.6684 0.0000 1 107 28 28 PHE CA C 59.7579 0.0000 1 108 28 28 PHE CB C 40.5297 0.0000 1 109 28 28 PHE N N 121.0679 0.0000 1 110 29 29 ASP C C 177.3480 0.0000 1 111 29 29 ASP CA C 52.7571 0.0000 1 112 29 29 ASP CB C 40.4589 0.0000 1 113 30 30 LEU H H 8.6307 0.0000 1 114 30 30 LEU HA H 4.0702 0.0000 1 115 30 30 LEU C C 178.4652 0.0000 1 116 30 30 LEU CA C 56.9105 0.0000 1 117 30 30 LEU CB C 40.5191 0.0000 1 118 30 30 LEU N N 125.7651 0.0000 1 119 31 31 ASN H H 8.3318 0.0000 1 120 31 31 ASN C C 175.5873 0.0000 1 121 31 31 ASN CA C 54.8460 0.0000 1 122 31 31 ASN CB C 38.7402 0.0000 1 123 31 31 ASN N N 115.7604 0.0000 1 124 32 32 ASN H H 7.5144 0.0000 1 125 32 32 ASN HA H 4.8672 0.0000 1 126 32 32 ASN C C 173.6028 0.0000 1 127 32 32 ASN CA C 52.4668 0.0000 1 128 32 32 ASN CB C 39.8985 0.0000 1 129 32 32 ASN N N 117.3310 0.0000 1 130 33 33 LEU H H 7.2823 0.0000 1 131 33 33 LEU HA H 4.4303 0.0000 1 132 33 33 LEU C C 176.3142 0.0000 1 133 33 33 LEU CA C 54.7714 0.0000 1 134 33 33 LEU CB C 43.6670 0.0000 1 135 33 33 LEU N N 122.0060 0.0000 1 136 34 34 ASP H H 8.7668 0.0000 1 137 34 34 ASP CA C 52.9844 0.0000 1 138 34 34 ASP CB C 42.8824 0.0000 1 139 34 34 ASP N N 128.9278 0.0000 1 140 35 35 PRO HA H 4.1764 0.0000 1 141 35 35 PRO C C 179.2400 0.0000 1 142 35 35 PRO CA C 65.1868 0.0000 1 143 35 35 PRO CB C 32.4055 0.0000 1 144 36 36 GLU H H 8.9010 0.0000 1 145 36 36 GLU C C 179.6304 0.0000 1 146 36 36 GLU CA C 58.9690 0.0000 1 147 36 36 GLU CB C 29.4471 0.0000 1 148 36 36 GLU N N 118.1015 0.0000 1 149 37 37 LEU H H 7.4689 0.0000 1 150 37 37 LEU C C 177.0799 0.0000 1 151 37 37 LEU CA C 56.7357 0.0000 1 152 37 37 LEU CB C 40.8390 0.0000 1 153 37 37 LEU N N 119.1842 0.0000 1 154 38 38 LYS H H 7.8596 0.0000 1 155 38 38 LYS HA H 3.6388 0.0000 1 156 38 38 LYS CA C 59.6912 0.0000 1 157 38 38 LYS CB C 31.9373 0.0000 1 158 38 38 LYS N N 148.0756 0.0000 1 159 39 39 ASN H H 7.6885 0.0000 1 160 39 39 ASN C C 177.1119 0.0000 1 161 39 39 ASN CA C 56.4161 0.0000 1 162 39 39 ASN CB C 38.3086 0.0000 1 163 39 39 ASN N N 115.5280 0.0000 1 164 40 40 LEU H H 7.3837 0.0000 1 165 40 40 LEU CA C 58.3641 0.0000 1 166 40 40 LEU CB C 40.4427 0.0000 1 167 40 40 LEU N N 120.7741 0.0000 1 168 41 41 PHE H H 8.2460 0.0000 1 169 41 41 PHE C C 178.6059 0.0000 1 170 41 41 PHE CA C 57.9422 0.0000 1 171 41 41 PHE CB C 35.8440 0.0000 1 172 41 41 PHE N N 118.7901 0.0000 1 173 42 42 ASP H H 8.7684 0.0000 1 174 42 42 ASP CA C 57.5960 0.0000 1 175 42 42 ASP CB C 40.1393 0.0000 1 176 42 42 ASP N N 121.2475 0.0000 1 177 43 43 MET H H 8.5438 0.0000 1 178 43 43 MET HA H 4.1660 0.0000 1 179 43 43 MET C C 178.2964 0.0000 1 180 43 43 MET CA C 59.2627 0.0000 1 181 43 43 MET CB C 33.5992 0.0000 1 182 43 43 MET N N 120.9815 0.0000 1 183 44 44 CYS H H 7.8163 0.0000 1 184 44 44 CYS C C 173.6853 0.0000 1 185 44 44 CYS CA C 61.0810 0.0000 1 186 44 44 CYS CB C 28.9267 0.0000 1 187 44 44 CYS N N 114.5337 0.0000 1 188 45 45 GLY H H 7.8411 0.0000 1 189 45 45 GLY C C 174.7183 0.0000 1 190 45 45 GLY CA C 46.0288 0.0000 1 191 45 45 GLY N N 107.4838 0.0000 1 192 46 46 ILE H H 7.7980 0.0000 1 193 46 46 ILE HA H 4.0484 0.0000 1 194 46 46 ILE C C 175.5865 0.0000 1 195 46 46 ILE CA C 61.2690 0.0000 1 196 46 46 ILE CB C 38.7004 0.0000 1 197 46 46 ILE N N 121.5372 0.0000 1 198 47 47 SER H H 8.8615 0.0000 1 199 47 47 SER HA H 4.3473 0.0000 1 200 47 47 SER C C 174.9728 0.0000 1 201 47 47 SER CA C 56.7087 0.0000 1 202 47 47 SER CB C 66.3769 0.0000 1 203 47 47 SER N N 125.4213 0.0000 1 204 48 48 GLU H H 8.8561 0.0000 1 205 48 48 GLU C C 178.0928 0.0000 1 206 48 48 GLU CA C 60.5387 0.0000 1 207 48 48 GLU CB C 29.4309 0.0000 1 208 48 48 GLU N N 120.7045 0.0000 1 209 49 49 ALA H H 8.1113 0.0000 1 210 49 49 ALA HA H 4.0261 0.0000 1 211 49 49 ALA C C 181.3253 0.0000 1 212 49 49 ALA CA C 55.2192 0.0000 1 213 49 49 ALA CB C 18.1815 0.0000 1 214 49 49 ALA N N 118.7294 0.0000 1 215 50 50 GLN H H 7.6079 0.0000 1 216 50 50 GLN CA C 59.0011 0.0000 1 217 50 50 GLN CB C 29.8389 0.0000 1 218 50 50 GLN N N 117.2166 0.0000 1 219 51 51 LEU H H 7.4414 0.0000 1 220 51 51 LEU CA C 56.6722 0.0000 1 221 51 51 LEU CB C 42.3281 0.0000 1 222 51 51 LEU N N 115.6274 0.0000 1 223 52 52 LYS H H 7.4423 0.0000 1 224 52 52 LYS HA H 4.6339 0.0000 1 225 52 52 LYS C C 175.7131 0.0000 1 226 52 52 LYS CA C 55.1293 0.0000 1 227 52 52 LYS CB C 32.0655 0.0000 1 228 52 52 LYS N N 115.3526 0.0000 1 229 53 53 ASP H H 7.2864 0.0000 1 230 53 53 ASP C C 177.8281 0.0000 1 231 53 53 ASP CA C 54.2439 0.0000 1 232 53 53 ASP CB C 43.6184 0.0000 1 233 53 53 ASP N N 121.0788 0.0000 1 234 54 54 ARG H H 9.0978 0.0000 1 235 54 54 ARG HA H 3.8074 0.0000 1 236 54 54 ARG C C 177.7996 0.0000 1 237 54 54 ARG CA C 60.6841 0.0000 1 238 54 54 ARG CB C 30.3831 0.0000 1 239 54 54 ARG N N 129.4853 0.0000 1 240 55 55 GLU H H 8.4158 0.0000 1 241 55 55 GLU HA H 4.2810 0.0000 1 242 55 55 GLU C C 179.5820 0.0000 1 243 55 55 GLU CA C 59.3656 0.0000 1 244 55 55 GLU CB C 29.7787 0.0000 1 245 55 55 GLU N N 117.8114 0.0000 1 246 56 56 THR H H 8.9909 0.0000 1 247 56 56 THR HA H 4.4663 0.0000 1 248 56 56 THR C C 177.0083 0.0000 1 249 56 56 THR CA C 66.7786 0.0000 1 250 56 56 THR CB C 68.0380 0.0000 1 251 56 56 THR N N 116.6150 0.0000 1 252 57 57 SER H H 8.7364 0.0000 1 253 57 57 SER HA H 4.4490 0.0000 1 254 57 57 SER C C 175.9415 0.0000 1 255 57 57 SER CA C 63.3463 0.0000 1 256 57 57 SER N N 116.7021 0.0000 1 257 58 58 LYS H H 7.2101 0.0000 1 258 58 58 LYS C C 177.3185 0.0000 1 259 58 58 LYS CA C 59.2010 0.0000 1 260 58 58 LYS CB C 32.4097 0.0000 1 261 58 58 LYS N N 123.8887 0.0000 1 262 59 59 VAL H H 7.3430 0.0000 1 263 59 59 VAL C C 179.4377 0.0000 1 264 59 59 VAL CA C 66.3635 0.0000 1 265 59 59 VAL CB C 31.6031 0.0000 1 266 59 59 VAL N N 119.1604 0.0000 1 267 60 60 ILE H H 7.7354 0.0000 1 268 60 60 ILE C C 177.1760 0.0000 1 269 60 60 ILE CA C 65.9485 0.0000 1 270 60 60 ILE CB C 38.5216 0.0000 1 271 60 60 ILE N N 119.8486 0.0000 1 272 61 61 TYR H H 8.8764 0.0000 1 273 61 61 TYR HA H 3.8145 0.0000 1 274 61 61 TYR C C 177.3631 0.0000 1 275 61 61 TYR CA C 62.9709 0.0000 1 276 61 61 TYR CB C 37.5578 0.0000 1 277 61 61 TYR N N 121.8735 0.0000 1 278 62 62 ASP H H 8.8991 0.0000 1 279 62 62 ASP C C 178.6610 0.0000 1 280 62 62 ASP CA C 57.2404 0.0000 1 281 62 62 ASP CB C 39.8547 0.0000 1 282 62 62 ASP N N 119.4890 0.0000 1 283 63 63 PHE H H 8.0426 0.0000 1 284 63 63 PHE HA H 4.1367 0.0000 1 285 63 63 PHE C C 178.5028 0.0000 1 286 63 63 PHE CA C 61.7764 0.0000 1 287 63 63 PHE N N 121.9905 0.0000 1 288 64 64 ILE H H 8.4279 0.0000 1 289 64 64 ILE C C 178.2150 0.0000 1 290 64 64 ILE CA C 65.2998 0.0000 1 291 64 64 ILE CB C 37.0828 0.0000 1 292 64 64 ILE N N 123.6182 0.0000 1 293 65 65 GLU H H 8.2429 0.0000 1 294 65 65 GLU C C 180.5523 0.0000 1 295 65 65 GLU CA C 59.9011 0.0000 1 296 65 65 GLU CB C 29.4634 0.0000 1 297 65 65 GLU N N 120.5101 0.0000 1 298 66 66 LYS H H 8.5424 0.0000 1 299 66 66 LYS HA H 3.9531 0.0000 1 300 66 66 LYS C C 178.2641 0.0000 1 301 66 66 LYS CA C 58.7356 0.0000 1 302 66 66 LYS CB C 31.8880 0.0000 1 303 66 66 LYS N N 121.2253 0.0000 1 304 67 67 THR H H 7.4158 0.0000 1 305 67 67 THR HA H 3.8098 0.0000 1 306 67 67 THR CA C 64.3077 0.0000 1 307 67 67 THR CB C 68.4082 0.0000 1 308 67 67 THR N N 114.8451 0.0000 1 309 68 68 GLY H H 7.3899 0.0000 1 310 68 68 GLY HA2 H 4.3854 0.0000 2 311 68 68 GLY HA3 H 3.6052 0.0000 2 312 68 68 GLY C C 174.6804 0.0000 1 313 68 68 GLY CA C 44.5377 0.0000 1 314 68 68 GLY N N 134.6036 0.0000 1 315 69 69 GLY H H 8.2970 0.0000 1 316 69 69 GLY HA2 H 4.6618 0.0000 2 317 69 69 GLY C C 173.4870 0.0000 1 318 69 69 GLY CA C 43.6110 0.0000 1 319 69 69 GLY N N 111.0402 0.0000 1 320 70 70 VAL H H 8.7291 0.0000 1 321 70 70 VAL C C 177.1076 0.0000 1 322 70 70 VAL CA C 67.5170 0.0000 1 323 70 70 VAL CB C 31.9972 0.0000 1 324 70 70 VAL N N 118.6197 0.0000 1 325 71 71 GLU H H 8.4976 0.0000 1 326 71 71 GLU HA H 3.9428 0.0000 1 327 71 71 GLU C C 178.4401 0.0000 1 328 71 71 GLU CA C 59.4480 0.0000 1 329 71 71 GLU CB C 28.4801 0.0000 1 330 71 71 GLU N N 118.5961 0.0000 1 331 72 72 ALA H H 7.5171 0.0000 1 332 72 72 ALA HA H 4.1404 0.0000 1 333 72 72 ALA C C 180.8082 0.0000 1 334 72 72 ALA CA C 54.9279 0.0000 1 335 72 72 ALA CB C 18.2140 0.0000 1 336 72 72 ALA N N 122.1879 0.0000 1 337 73 73 VAL H H 7.9952 0.0000 1 338 73 73 VAL C C 177.4533 0.0000 1 339 73 73 VAL CA C 66.8184 0.0000 1 340 73 73 VAL CB C 31.3113 0.0000 1 341 73 73 VAL N N 118.9356 0.0000 1 342 74 74 LYS H H 8.2735 0.0000 1 343 74 74 LYS C C 178.9124 0.0000 1 344 74 74 LYS CA C 60.6558 0.0000 1 345 74 74 LYS CB C 31.7528 0.0000 1 346 74 74 LYS N N 118.3943 0.0000 1 347 75 75 ASN H H 8.2246 0.0000 1 348 75 75 ASN C C 177.9250 0.0000 1 349 75 75 ASN CA C 56.2671 0.0000 1 350 75 75 ASN CB C 38.2633 0.0000 1 351 75 75 ASN N N 116.8749 0.0000 1 352 76 76 GLU H H 7.9321 0.0000 1 353 76 76 GLU C C 178.8574 0.0000 1 354 76 76 GLU CA C 58.7892 0.0000 1 355 76 76 GLU CB C 29.4076 0.0000 1 356 76 76 GLU N N 119.7865 0.0000 1 357 77 77 LEU H H 8.1188 0.0000 1 358 77 77 LEU HA H 4.0010 0.0000 1 359 77 77 LEU C C 179.0612 0.0000 1 360 77 77 LEU CA C 57.2418 0.0000 1 361 77 77 LEU CB C 41.8110 0.0000 1 362 77 77 LEU N N 118.6814 0.0000 1 363 78 78 ARG H H 7.8220 0.0000 1 364 78 78 ARG HA H 4.1578 0.0000 1 365 78 78 ARG C C 177.9647 0.0000 1 366 78 78 ARG CA C 57.8968 0.0000 1 367 78 78 ARG CB C 30.7092 0.0000 1 368 78 78 ARG N N 117.8642 0.0000 1 369 79 79 ARG H H 7.7731 0.0000 1 370 79 79 ARG HA H 4.1990 0.0000 1 371 79 79 ARG C C 177.2953 0.0000 1 372 79 79 ARG CA C 57.8139 0.0000 1 373 79 79 ARG CB C 30.4793 0.0000 1 374 79 79 ARG N N 119.9247 0.0000 1 375 80 80 GLN H H 8.1730 0.0000 1 376 80 80 GLN CA C 56.2448 0.0000 1 377 80 80 GLN CB C 29.2278 0.0000 1 378 80 80 GLN N N 119.5749 0.0000 1 379 87 87 ALA HA H 4.2536 0.0000 1 380 87 87 ALA C C 178.3878 0.0000 1 381 87 87 ALA CA C 53.8375 0.0000 1 382 87 87 ALA CB C 18.8648 0.0000 1 383 88 88 ARG H H 8.0644 0.0000 1 384 88 88 ARG HA H 4.2248 0.0000 1 385 88 88 ARG C C 177.0741 0.0000 1 386 88 88 ARG CA C 57.5876 0.0000 1 387 88 88 ARG CB C 30.2954 0.0000 1 388 88 88 ARG N N 117.7409 0.0000 1 389 89 89 LYS H H 7.9650 0.0000 1 390 89 89 LYS HA H 4.1856 0.0000 1 391 89 89 LYS C C 176.3239 0.0000 1 392 89 89 LYS CA C 57.0595 0.0000 1 393 89 89 LYS CB C 32.6930 0.0000 1 394 89 89 LYS N N 119.7511 0.0000 1 395 90 90 ALA H H 7.9746 0.0000 1 396 90 90 ALA CA C 53.1301 0.0000 1 397 90 90 ALA CB C 19.0974 0.0000 1 398 90 90 ALA N N 122.5675 0.0000 1 399 91 91 SER HA H 4.3060 0.0000 1 400 91 91 SER C C 175.7206 0.0000 1 401 91 91 SER CA C 60.4035 0.0000 1 402 91 91 SER CB C 63.2964 0.0000 1 403 92 92 ILE H H 8.5127 0.0000 1 404 92 92 ILE HA H 4.2151 0.0000 1 405 92 92 ILE C C 176.0155 0.0000 1 406 92 92 ILE CA C 64.5801 0.0000 1 407 92 92 ILE CB C 37.6200 0.0000 1 408 92 92 ILE N N 122.2553 0.0000 1 409 93 93 VAL H H 7.1979 0.0000 1 410 93 93 VAL C C 177.1043 0.0000 1 411 93 93 VAL CA C 65.7703 0.0000 1 412 93 93 VAL CB C 32.2226 0.0000 1 413 93 93 VAL N N 120.6139 0.0000 1 414 94 94 LYS H H 7.4871 0.0000 1 415 94 94 LYS HA H 3.8651 0.0000 1 416 94 94 LYS C C 178.3675 0.0000 1 417 94 94 LYS CA C 59.4057 0.0000 1 418 94 94 LYS CB C 32.4431 0.0000 1 419 94 94 LYS N N 119.2166 0.0000 1 420 95 95 ASN H H 8.5865 0.0000 1 421 95 95 ASN C C 178.5290 0.0000 1 422 95 95 ASN CA C 56.0098 0.0000 1 423 95 95 ASN CB C 37.7601 0.0000 1 424 95 95 ASN N N 116.1221 0.0000 1 425 96 96 LEU H H 8.3350 0.0000 1 426 96 96 LEU C C 178.0720 0.0000 1 427 96 96 LEU CA C 58.2855 0.0000 1 428 96 96 LEU CB C 39.4059 0.0000 1 429 96 96 LEU N N 125.0586 0.0000 1 430 97 97 LYS H H 8.2489 0.0000 1 431 97 97 LYS C C 179.7134 0.0000 1 432 97 97 LYS CA C 61.2726 0.0000 1 433 97 97 LYS CB C 32.2166 0.0000 1 434 97 97 LYS N N 118.8613 0.0000 1 435 98 98 ASP H H 8.7076 0.0000 1 436 98 98 ASP C C 179.4887 0.0000 1 437 98 98 ASP CA C 57.1752 0.0000 1 438 98 98 ASP CB C 40.1968 0.0000 1 439 98 98 ASP N N 118.7866 0.0000 1 440 99 99 THR H H 7.9243 0.0000 1 441 99 99 THR HA H 4.2473 0.0000 1 442 99 99 THR C C 175.5819 0.0000 1 443 99 99 THR CA C 66.6958 0.0000 1 444 99 99 THR CB C 68.8694 0.0000 1 445 99 99 THR N N 118.1225 0.0000 1 446 100 100 LEU H H 7.5631 0.0000 1 447 100 100 LEU HA H 4.1989 0.0000 1 448 100 100 LEU C C 177.5027 0.0000 1 449 100 100 LEU CA C 55.7129 0.0000 1 450 100 100 LEU CB C 43.0563 0.0000 1 451 100 100 LEU N N 119.5375 0.0000 1 452 101 101 GLY H H 7.8682 0.0000 1 453 101 101 GLY C C 175.0656 0.0000 1 454 101 101 GLY CA C 46.1633 0.0000 1 455 101 101 GLY N N 107.9602 0.0000 1 456 102 102 ILE H H 7.8945 0.0000 1 457 102 102 ILE HA H 4.0716 0.0000 1 458 102 102 ILE C C 176.9762 0.0000 1 459 102 102 ILE CA C 62.1051 0.0000 1 460 102 102 ILE CB C 38.2283 0.0000 1 461 102 102 ILE N N 119.7666 0.0000 1 462 103 103 GLY H H 8.6108 0.0000 1 463 103 103 GLY C C 174.1504 0.0000 1 464 103 103 GLY CA C 45.4233 0.0000 1 465 103 103 GLY N N 113.3687 0.0000 1 466 104 104 LYS H H 7.8884 0.0000 1 467 104 104 LYS HA H 4.3418 0.0000 1 468 104 104 LYS C C 176.5223 0.0000 1 469 104 104 LYS CA C 56.2044 0.0000 1 470 104 104 LYS CB C 33.1204 0.0000 1 471 104 104 LYS N N 120.4350 0.0000 1 472 105 105 VAL H H 8.1146 0.0000 1 473 105 105 VAL HA H 4.0777 0.0000 1 474 105 105 VAL C C 175.9361 0.0000 1 475 105 105 VAL CA C 62.3249 0.0000 1 476 105 105 VAL CB C 32.8324 0.0000 1 477 105 105 VAL N N 121.4835 0.0000 1 478 106 106 LYS H H 8.4386 0.0000 1 479 106 106 LYS CB C 33.1104 0.0000 1 480 106 106 LYS N N 126.4028 0.0000 1 481 107 107 ARG HA H 4.3333 0.0000 1 482 107 107 ARG C C 175.2584 0.0000 1 483 107 107 ARG CA C 56.0766 0.0000 1 484 107 107 ARG CB C 31.1103 0.0000 1 485 108 108 LYS H H 7.9851 0.0000 1 486 108 108 LYS CA C 57.9215 0.0000 1 487 108 108 LYS CB C 33.7835 0.0000 1 488 108 108 LYS N N 127.9976 0.0000 1 stop_ save_