data_17173 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments of the Nrd1-CTD Interacting Domain ; _BMRB_accession_number 17173 _BMRB_flat_file_name bmr17173.str _Entry_type original _Submission_date 2010-09-10 _Accession_date 2010-09-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details CID loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kubicek Karel . . 2 Pasulka Josef . . 3 Cerna Hana . . 4 Loehr Frank . . 5 Stefl Richard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 557 "13C chemical shifts" 348 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-13 update BMRB 'update entry citation' 2011-03-30 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, and 15N resonance assignments for the CTD-interacting domain of Nrd1 bound to Ser5-phosphorylated CTD of RNA polymerase II.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21350922 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kubiek Karel . . 2 Pasulka Josef . . 3 erna Hana . . 4 Lohr Frank . . 5 tefl Richard . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 203 _Page_last 205 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Nrd1 CID' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CTD Interacting domain' $Nrd1_CID stop_ _System_molecular_weight 18286.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Nrd1_CID _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nrd1_CID _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 161 _Mol_residue_sequence ; MQQDDDFQNFVATLESFKDL KSGISGSRIKKLTTYALDHI DIESKIISLIIDYSRLCPDS HKLGSLYIIDSIGRAYLDET RSNSNSSSNKPGTCAHAINT LGEVIQELLSDAIAKSNQDH KEKIRMLLDIWDRSGLFQKS YLNAIRSKCFAMDLEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 GLN 4 ASP 5 ASP 6 ASP 7 PHE 8 GLN 9 ASN 10 PHE 11 VAL 12 ALA 13 THR 14 LEU 15 GLU 16 SER 17 PHE 18 LYS 19 ASP 20 LEU 21 LYS 22 SER 23 GLY 24 ILE 25 SER 26 GLY 27 SER 28 ARG 29 ILE 30 LYS 31 LYS 32 LEU 33 THR 34 THR 35 TYR 36 ALA 37 LEU 38 ASP 39 HIS 40 ILE 41 ASP 42 ILE 43 GLU 44 SER 45 LYS 46 ILE 47 ILE 48 SER 49 LEU 50 ILE 51 ILE 52 ASP 53 TYR 54 SER 55 ARG 56 LEU 57 CYS 58 PRO 59 ASP 60 SER 61 HIS 62 LYS 63 LEU 64 GLY 65 SER 66 LEU 67 TYR 68 ILE 69 ILE 70 ASP 71 SER 72 ILE 73 GLY 74 ARG 75 ALA 76 TYR 77 LEU 78 ASP 79 GLU 80 THR 81 ARG 82 SER 83 ASN 84 SER 85 ASN 86 SER 87 SER 88 SER 89 ASN 90 LYS 91 PRO 92 GLY 93 THR 94 CYS 95 ALA 96 HIS 97 ALA 98 ILE 99 ASN 100 THR 101 LEU 102 GLY 103 GLU 104 VAL 105 ILE 106 GLN 107 GLU 108 LEU 109 LEU 110 SER 111 ASP 112 ALA 113 ILE 114 ALA 115 LYS 116 SER 117 ASN 118 GLN 119 ASP 120 HIS 121 LYS 122 GLU 123 LYS 124 ILE 125 ARG 126 MET 127 LEU 128 LEU 129 ASP 130 ILE 131 TRP 132 ASP 133 ARG 134 SER 135 GLY 136 LEU 137 PHE 138 GLN 139 LYS 140 SER 141 TYR 142 LEU 143 ASN 144 ALA 145 ILE 146 ARG 147 SER 148 LYS 149 CYS 150 PHE 151 ALA 152 MET 153 ASP 154 LEU 155 GLU 156 HIS 157 HIS 158 HIS 159 HIS 160 HIS 161 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 19954 entity_1 100.00 161 100.00 100.00 1.51e-112 PDB 2LO6 "Structure Of Nrd1 Cid Bound To Phosphorylated Rnap Ii Ctd" 100.00 161 100.00 100.00 1.51e-112 PDB 2MOW "Structure Of Nrd1p Cid - Trf4p Nim Complex" 100.00 161 100.00 100.00 1.51e-112 PDB 3CLJ "Structure Of The Rna Polymerase Ii Ctd-Interacting Domain Of Nrd1" 96.89 157 98.72 98.72 1.86e-106 DBJ GAA25857 "K7_Nrd1p [Saccharomyces cerevisiae Kyokai no. 7]" 97.52 575 97.45 99.36 1.70e-103 EMBL CAA65493 "NRD1 [Saccharomyces cerevisiae]" 97.52 575 97.45 99.36 1.70e-103 EMBL CAA96158 "NRD1 [Saccharomyces cerevisiae]" 97.52 575 97.45 99.36 1.70e-103 EMBL CAY82359 "Nrd1p [Saccharomyces cerevisiae EC1118]" 97.52 575 97.45 99.36 1.70e-103 GB AAC49568 "Nrd1p [Saccharomyces cerevisiae]" 97.52 575 97.45 99.36 1.70e-103 GB AHY76857 "Nrd1p [Saccharomyces cerevisiae YJM993]" 97.52 575 97.45 99.36 1.70e-103 GB AJP41095 "Nrd1p [Saccharomyces cerevisiae YJM1078]" 97.52 575 97.45 99.36 1.61e-103 GB AJT01532 "Nrd1p [Saccharomyces cerevisiae YJM189]" 97.52 575 97.45 99.36 1.70e-103 GB AJT02278 "Nrd1p [Saccharomyces cerevisiae YJM195]" 97.52 575 97.45 99.36 1.70e-103 REF NP_014148 "Nrd1 complex RNA-binding subunit [Saccharomyces cerevisiae S288c]" 97.52 575 97.45 99.36 1.70e-103 SP P53617 "RecName: Full=Protein NRD1" 97.52 575 97.45 99.36 1.70e-103 TPG DAA10308 "TPA: Nrd1 complex RNA-binding subunit [Saccharomyces cerevisiae S288c]" 97.52 575 97.45 99.36 1.70e-103 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nrd1_CID '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 $Nrd1_CID 'recombinant technology' . Escherichia coli . pET22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM Na2HPO4, 100mM NaCl, 10mM β mercaptoethanol, pH=8,0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nrd1_CID 2 mM '[U-100% 13C; U-100% 15N]' Na2HPO4 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' b-mercaptoethanol 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 8.0 . pH pressure 1 . atm temperature 293 . 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_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D 1H-13C NOESY' 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 'CTD Interacting domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 6 6 ASP H H 8.520 0.007 1 2 6 6 ASP HA H 4.501 0.000 1 3 6 6 ASP HB2 H 2.881 0.000 2 4 6 6 ASP HB3 H 2.824 0.000 2 5 6 6 ASP CA C 52.900 0.000 1 6 6 6 ASP CB C 38.355 0.140 1 7 6 6 ASP N N 121.097 0.099 1 8 7 7 PHE H H 8.380 0.000 1 9 7 7 PHE HA H 4.130 0.000 1 10 7 7 PHE HB2 H 2.830 0.000 2 11 7 7 PHE HB3 H 3.130 0.000 2 12 7 7 PHE CA C 58.900 0.000 1 13 7 7 PHE CB C 36.600 0.000 1 14 7 7 PHE N N 123.100 0.000 1 15 8 8 GLN H H 8.520 0.005 1 16 8 8 GLN HA H 3.770 0.000 1 17 8 8 GLN HB2 H 1.985 0.000 2 18 8 8 GLN HB3 H 1.985 0.000 2 19 8 8 GLN HG2 H 2.368 0.000 2 20 8 8 GLN HG3 H 2.368 0.000 2 21 8 8 GLN CA C 55.700 0.000 1 22 8 8 GLN CB C 24.690 0.000 1 23 8 8 GLN CG C 31.003 0.000 1 24 8 8 GLN N N 116.356 0.017 1 25 9 9 ASN H H 7.837 0.008 1 26 9 9 ASN HA H 4.338 0.018 1 27 9 9 ASN HB2 H 2.781 0.000 2 28 9 9 ASN HB3 H 2.689 0.000 2 29 9 9 ASN CA C 53.185 0.105 1 30 9 9 ASN CB C 35.897 0.139 1 31 9 9 ASN N N 118.401 0.027 1 32 10 10 PHE H H 6.961 0.000 1 33 10 10 PHE HA H 3.470 0.000 1 34 10 10 PHE HB2 H 1.180 0.000 2 35 10 10 PHE HB3 H 2.320 0.000 2 36 10 10 PHE CA C 58.990 0.000 1 37 10 10 PHE CB C 35.100 0.000 1 38 10 10 PHE N N 125.138 0.000 1 39 11 11 VAL H H 7.470 0.000 1 40 11 11 VAL HA H 2.854 0.001 1 41 11 11 VAL HB H 1.665 0.004 1 42 11 11 VAL HG1 H 0.722 0.001 2 43 11 11 VAL HG2 H 0.460 0.000 2 44 11 11 VAL CA C 63.976 0.089 1 45 11 11 VAL CB C 29.828 0.464 1 46 11 11 VAL CG1 C 18.585 0.008 1 47 11 11 VAL CG2 C 20.641 0.004 1 48 11 11 VAL N N 118.654 0.029 1 49 12 12 ALA H H 8.052 0.005 1 50 12 12 ALA HA H 3.898 0.011 1 51 12 12 ALA HB H 1.301 0.004 1 52 12 12 ALA CA C 52.146 0.119 1 53 12 12 ALA CB C 15.444 0.133 1 54 12 12 ALA N N 119.349 0.017 1 55 13 13 THR H H 7.657 0.011 1 56 13 13 THR HA H 3.630 0.000 1 57 13 13 THR HB H 3.910 0.003 1 58 13 13 THR HG2 H 0.904 0.000 1 59 13 13 THR CA C 63.954 0.104 1 60 13 13 THR CB C 64.995 0.103 1 61 13 13 THR CG2 C 19.069 0.003 1 62 13 13 THR N N 116.643 0.067 1 63 14 14 LEU H H 8.010 0.006 1 64 14 14 LEU HA H 3.677 0.006 1 65 14 14 LEU HB2 H 1.560 0.003 2 66 14 14 LEU HB3 H 0.524 0.006 2 67 14 14 LEU HD1 H -0.160 0.000 2 68 14 14 LEU HD2 H 0.490 0.000 2 69 14 14 LEU HG H 0.915 0.000 1 70 14 14 LEU CA C 55.456 0.149 1 71 14 14 LEU CB C 38.727 0.129 1 72 14 14 LEU CD1 C 20.346 0.010 1 73 14 14 LEU CD2 C 24.410 0.003 1 74 14 14 LEU CG C 24.230 0.000 1 75 14 14 LEU N N 126.414 0.023 1 76 15 15 GLU H H 8.531 0.006 1 77 15 15 GLU HA H 3.830 0.000 1 78 15 15 GLU HB2 H 1.901 0.000 2 79 15 15 GLU HB3 H 1.901 0.000 2 80 15 15 GLU HG2 H 2.162 0.001 2 81 15 15 GLU HG3 H 2.240 0.000 2 82 15 15 GLU CA C 56.360 0.000 1 83 15 15 GLU CB C 26.833 0.084 1 84 15 15 GLU CG C 33.904 0.017 1 85 15 15 GLU N N 116.236 0.007 1 86 16 16 SER H H 7.690 0.009 1 87 16 16 SER HA H 4.220 0.000 1 88 16 16 SER HB2 H 3.939 0.005 2 89 16 16 SER HB3 H 4.220 0.001 2 90 16 16 SER CA C 58.429 0.113 1 91 16 16 SER CB C 60.184 0.067 1 92 16 16 SER N N 114.775 0.013 1 93 17 17 PHE H H 8.078 0.009 1 94 17 17 PHE HA H 3.863 0.028 1 95 17 17 PHE HB2 H 2.904 0.001 2 96 17 17 PHE HB3 H 3.357 0.001 2 97 17 17 PHE CA C 59.540 0.000 1 98 17 17 PHE CB C 36.100 0.095 1 99 17 17 PHE N N 123.851 0.050 1 100 18 18 LYS H H 7.900 0.000 1 101 18 18 LYS HA H 3.955 0.000 1 102 18 18 LYS HB3 H 1.847 0.000 2 103 18 18 LYS HE2 H 2.830 0.000 2 104 18 18 LYS HG2 H 1.290 0.000 2 105 18 18 LYS HG3 H 1.600 0.000 2 106 18 18 LYS CA C 56.900 0.000 1 107 18 18 LYS CB C 29.680 0.000 1 108 18 18 LYS CE C 39.660 0.000 1 109 18 18 LYS CG C 24.280 0.000 1 110 18 18 LYS N N 116.800 0.000 1 111 19 19 ASP H H 7.305 0.002 1 112 19 19 ASP HA H 4.545 0.000 1 113 19 19 ASP HB2 H 2.576 0.000 2 114 19 19 ASP HB3 H 2.746 0.000 2 115 19 19 ASP CA C 52.400 0.000 1 116 19 19 ASP CB C 38.800 0.000 1 117 19 19 ASP N N 116.476 0.016 1 118 22 22 SER H H 7.364 0.000 1 119 22 22 SER HA H 4.324 0.000 1 120 22 22 SER HB2 H 3.980 0.000 2 121 22 22 SER HB3 H 3.870 0.000 2 122 22 22 SER CA C 55.030 0.000 1 123 22 22 SER CB C 62.100 0.000 1 124 23 23 GLY H H 6.732 0.008 1 125 23 23 GLY HA2 H 3.382 0.000 2 126 23 23 GLY HA3 H 3.342 0.000 2 127 23 23 GLY CA C 43.872 0.148 1 128 23 23 GLY N N 106.586 0.015 1 129 24 24 ILE H H 7.808 0.005 1 130 24 24 ILE HA H 4.030 0.000 1 131 24 24 ILE HB H 1.490 0.004 1 132 24 24 ILE HD1 H 0.760 0.002 1 133 24 24 ILE HG12 H 0.870 0.000 2 134 24 24 ILE HG13 H 0.870 0.000 2 135 24 24 ILE HG2 H 0.850 0.000 1 136 24 24 ILE CA C 59.330 0.000 1 137 24 24 ILE CB C 39.482 0.000 1 138 24 24 ILE CD1 C 11.680 0.000 1 139 24 24 ILE CG1 C 24.323 0.013 1 140 24 24 ILE CG2 C 16.076 0.022 1 141 24 24 ILE N N 118.469 0.032 1 142 28 28 ARG H H 7.669 0.002 1 143 28 28 ARG HA H 3.830 0.000 1 144 28 28 ARG HB2 H 2.821 0.000 2 145 28 28 ARG HG2 H 1.514 0.000 2 146 28 28 ARG HG3 H 1.514 0.000 2 147 28 28 ARG CA C 56.550 0.000 1 148 28 28 ARG CB C 28.023 0.000 1 149 28 28 ARG CG C 27.090 0.000 1 150 28 28 ARG N N 123.522 0.013 1 151 29 29 ILE H H 8.090 0.006 1 152 29 29 ILE HA H 3.512 0.002 1 153 29 29 ILE HB H 1.810 0.000 1 154 29 29 ILE HD1 H 0.500 0.000 1 155 29 29 ILE HG12 H 0.780 0.000 2 156 29 29 ILE HG13 H 2.130 0.000 2 157 29 29 ILE HG2 H 0.810 0.000 1 158 29 29 ILE CA C 64.402 0.091 1 159 29 29 ILE CB C 34.852 0.167 1 160 29 29 ILE CD1 C 11.500 0.000 1 161 29 29 ILE CG1 C 29.040 0.000 1 162 29 29 ILE CG2 C 15.300 0.000 1 163 29 29 ILE N N 120.467 0.094 1 164 30 30 LYS H H 8.180 0.000 1 165 30 30 LYS HA H 3.970 0.000 1 166 30 30 LYS HB2 H 1.840 0.000 2 167 30 30 LYS HB3 H 1.900 0.000 2 168 30 30 LYS CA C 57.039 0.193 1 169 30 30 LYS CB C 29.100 0.000 1 170 30 30 LYS N N 123.663 0.061 1 171 31 31 LYS H H 7.610 0.000 1 172 31 31 LYS HA H 4.034 0.000 1 173 31 31 LYS HB2 H 1.880 0.000 2 174 31 31 LYS HB3 H 1.880 0.000 2 175 31 31 LYS HD2 H 1.520 0.000 2 176 31 31 LYS HD3 H 1.520 0.000 2 177 31 31 LYS HG2 H 1.330 0.000 2 178 31 31 LYS HG3 H 1.530 0.000 2 179 31 31 LYS CA C 57.700 0.000 1 180 31 31 LYS CB C 30.260 0.000 1 181 31 31 LYS CD C 27.010 0.000 1 182 31 31 LYS CG C 22.900 0.000 1 183 31 31 LYS N N 120.600 0.000 1 184 32 32 LEU H H 8.090 0.000 1 185 32 32 LEU HA H 4.090 0.000 1 186 32 32 LEU HB2 H 2.010 0.000 2 187 32 32 LEU HB3 H 1.290 0.000 2 188 32 32 LEU HD1 H -0.005 0.000 2 189 32 32 LEU HD2 H 0.400 0.000 2 190 32 32 LEU HG H 1.870 0.000 1 191 32 32 LEU CA C 55.460 0.000 1 192 32 32 LEU CB C 39.600 0.000 1 193 32 32 LEU CD1 C 20.600 0.000 1 194 32 32 LEU CD2 C 26.050 0.000 1 195 32 32 LEU CG C 23.700 0.000 1 196 32 32 LEU N N 118.296 0.002 1 197 33 33 THR H H 8.069 0.005 1 198 33 33 THR HA H 3.660 0.000 1 199 33 33 THR HB H 4.260 0.000 1 200 33 33 THR HG2 H 0.985 0.002 1 201 33 33 THR CA C 64.633 0.095 1 202 33 33 THR CB C 65.997 0.096 1 203 33 33 THR CG2 C 18.622 0.008 1 204 33 33 THR N N 116.483 0.017 1 205 34 34 THR H H 8.651 0.006 1 206 34 34 THR HA H 3.766 0.001 1 207 34 34 THR HB H 4.145 0.004 1 208 34 34 THR HG2 H 1.190 0.001 1 209 34 34 THR CA C 64.149 0.094 1 210 34 34 THR CB C 66.380 0.117 1 211 34 34 THR CG2 C 19.282 0.008 1 212 34 34 THR N N 118.822 0.015 1 213 35 35 TYR H H 7.720 0.000 1 214 35 35 TYR HA H 4.219 0.000 1 215 35 35 TYR HB2 H 3.200 0.000 2 216 35 35 TYR HB3 H 3.290 0.000 2 217 35 35 TYR CA C 60.250 0.000 1 218 35 35 TYR CB C 35.930 0.000 1 219 35 35 TYR N N 120.503 0.051 1 220 36 36 ALA H H 8.525 0.005 1 221 36 36 ALA HA H 3.934 0.000 1 222 36 36 ALA HB H 1.460 0.000 1 223 36 36 ALA CA C 53.210 0.000 1 224 36 36 ALA CB C 14.770 0.000 1 225 36 36 ALA N N 121.388 0.052 1 226 37 37 LEU H H 8.309 0.005 1 227 37 37 LEU HA H 4.120 0.000 1 228 37 37 LEU HB2 H 1.903 0.000 2 229 37 37 LEU HB3 H 1.460 0.000 2 230 37 37 LEU HD1 H 0.887 0.002 2 231 37 37 LEU HD2 H 0.865 0.004 2 232 37 37 LEU HG H 1.670 0.000 1 233 37 37 LEU CA C 55.000 0.000 1 234 37 37 LEU CB C 40.200 0.000 1 235 37 37 LEU CD1 C 20.216 0.025 1 236 37 37 LEU CD2 C 22.938 0.006 1 237 37 37 LEU CG C 24.800 0.000 1 238 37 37 LEU N N 120.735 0.031 1 239 38 38 ASP H H 7.587 0.006 1 240 38 38 ASP HA H 4.470 0.000 1 241 38 38 ASP HB2 H 2.090 0.000 2 242 38 38 ASP HB3 H 2.370 0.000 2 243 38 38 ASP CA C 52.280 0.000 1 244 38 38 ASP CB C 38.930 0.000 1 245 38 38 ASP N N 119.085 0.029 1 246 39 39 HIS H H 7.116 0.001 1 247 39 39 HIS HA H 4.640 0.000 1 248 39 39 HIS HB2 H 2.150 0.000 2 249 39 39 HIS HB3 H 3.220 0.000 2 250 39 39 HIS CA C 52.280 0.000 1 251 39 39 HIS CB C 25.500 0.000 1 252 39 39 HIS N N 118.304 0.015 1 253 40 40 ILE H H 7.676 0.006 1 254 40 40 ILE HA H 3.450 0.000 1 255 40 40 ILE HB H 1.380 0.000 1 256 40 40 ILE HD1 H 0.691 0.000 1 257 40 40 ILE HG12 H 1.790 0.000 2 258 40 40 ILE HG13 H 1.790 0.000 2 259 40 40 ILE HG2 H 0.600 0.000 1 260 40 40 ILE CA C 62.470 0.000 1 261 40 40 ILE CB C 36.040 0.000 1 262 40 40 ILE CD1 C 12.100 0.000 1 263 40 40 ILE CG1 C 27.480 0.000 1 264 40 40 ILE CG2 C 15.870 0.000 1 265 40 40 ILE N N 122.011 0.049 1 266 41 41 ASP H H 8.468 0.003 1 267 41 41 ASP HA H 4.210 0.000 1 268 41 41 ASP HB2 H 2.550 0.001 2 269 41 41 ASP HB3 H 2.633 0.001 2 270 41 41 ASP CA C 54.130 0.000 1 271 41 41 ASP CB C 36.770 0.000 1 272 41 41 ASP CG C 6.709 0.000 1 273 41 41 ASP N N 114.950 0.016 1 274 42 42 ILE H H 7.483 0.008 1 275 42 42 ILE HA H 4.750 0.000 1 276 42 42 ILE HB H 2.013 0.001 1 277 42 42 ILE HG12 H 1.040 0.000 2 278 42 42 ILE HG13 H 1.545 0.000 2 279 42 42 ILE HG2 H 0.760 0.000 1 280 42 42 ILE CA C 58.280 0.000 1 281 42 42 ILE CB C 34.890 0.000 1 282 42 42 ILE CG1 C 25.600 0.000 1 283 42 42 ILE CG2 C 15.216 0.009 1 284 42 42 ILE N N 113.899 0.017 1 285 43 43 GLU H H 8.231 0.017 1 286 43 43 GLU HA H 4.055 0.000 1 287 43 43 GLU HB2 H 2.310 0.000 2 288 43 43 GLU HB3 H 2.490 0.000 2 289 43 43 GLU HG2 H 2.520 0.000 2 290 43 43 GLU HG3 H 2.520 0.000 2 291 43 43 GLU CA C 56.770 0.000 1 292 43 43 GLU CB C 24.030 0.000 1 293 43 43 GLU CG C 30.700 0.000 1 294 43 43 GLU N N 121.076 0.054 1 295 44 44 SER H H 8.756 0.005 1 296 44 44 SER HA H 3.970 0.000 1 297 44 44 SER HB2 H 3.740 0.000 2 298 44 44 SER HB3 H 3.830 0.000 2 299 44 44 SER CA C 59.840 0.000 1 300 44 44 SER CB C 59.840 0.000 1 301 44 44 SER N N 114.001 0.018 1 302 45 45 LYS H H 7.366 0.004 1 303 45 45 LYS HA H 4.100 0.000 1 304 45 45 LYS HB2 H 1.550 0.000 2 305 45 45 LYS HB3 H 1.624 0.000 2 306 45 45 LYS HE2 H 2.225 0.000 2 307 45 45 LYS HE3 H 2.409 0.000 2 308 45 45 LYS HG2 H 1.173 0.000 2 309 45 45 LYS HG3 H 1.265 0.000 2 310 45 45 LYS CA C 56.330 0.000 1 311 45 45 LYS CB C 30.300 0.000 1 312 45 45 LYS CE C 38.928 0.000 1 313 45 45 LYS CG C 22.330 0.000 1 314 45 45 LYS N N 121.432 0.024 1 315 46 46 ILE H H 7.392 0.010 1 316 46 46 ILE HA H 3.390 0.000 1 317 46 46 ILE HB H 1.854 0.000 1 318 46 46 ILE HD1 H 0.750 0.000 1 319 46 46 ILE HG12 H 0.310 0.000 2 320 46 46 ILE HG13 H 1.580 0.000 2 321 46 46 ILE HG2 H 0.740 0.000 1 322 46 46 ILE CA C 63.260 0.000 1 323 46 46 ILE CB C 36.708 0.232 1 324 46 46 ILE CD1 C 12.200 0.000 1 325 46 46 ILE CG1 C 26.400 0.000 1 326 46 46 ILE CG2 C 13.600 0.000 1 327 46 46 ILE N N 121.258 0.089 1 328 47 47 ILE H H 9.417 0.008 1 329 47 47 ILE HA H 3.760 0.000 1 330 47 47 ILE HB H 2.340 0.000 1 331 47 47 ILE HD1 H 0.630 0.000 1 332 47 47 ILE HG12 H 1.500 0.000 2 333 47 47 ILE HG13 H 2.112 0.000 2 334 47 47 ILE HG2 H 0.829 0.000 1 335 47 47 ILE CA C 58.554 0.158 1 336 47 47 ILE CB C 32.075 0.161 1 337 47 47 ILE CD1 C 6.300 0.000 1 338 47 47 ILE CG1 C 25.164 0.000 1 339 47 47 ILE CG2 C 15.900 0.000 1 340 47 47 ILE N N 118.732 0.013 1 341 48 48 SER H H 7.441 0.006 1 342 48 48 SER HA H 4.047 0.000 1 343 48 48 SER HB2 H 3.920 0.000 2 344 48 48 SER HB3 H 3.920 0.000 2 345 48 48 SER CA C 59.641 0.122 1 346 48 48 SER CB C 60.418 0.000 1 347 48 48 SER N N 113.188 0.013 1 348 49 49 LEU H H 7.520 0.000 1 349 49 49 LEU HA H 4.200 0.000 1 350 49 49 LEU HB2 H 2.030 0.000 2 351 49 49 LEU HB3 H 1.680 0.000 2 352 49 49 LEU HD1 H 1.010 0.000 2 353 49 49 LEU HD2 H 0.940 0.000 2 354 49 49 LEU HG H 1.800 0.000 1 355 49 49 LEU CA C 55.730 0.000 1 356 49 49 LEU CB C 39.650 0.000 1 357 49 49 LEU CD1 C 23.189 0.014 1 358 49 49 LEU CD2 C 23.163 0.000 1 359 49 49 LEU CG C 24.860 0.000 1 360 49 49 LEU N N 120.214 0.000 1 361 50 50 ILE H H 8.151 0.018 1 362 50 50 ILE HA H 4.140 0.000 1 363 50 50 ILE HB H 2.190 0.000 1 364 50 50 ILE HD1 H 0.760 0.000 1 365 50 50 ILE HG2 H 0.920 0.000 1 366 50 50 ILE CA C 62.760 0.000 1 367 50 50 ILE CB C 34.360 0.000 1 368 50 50 ILE CD1 C 12.310 0.000 1 369 50 50 ILE CG2 C 14.840 0.000 1 370 50 50 ILE N N 115.341 0.034 1 371 51 51 ILE H H 8.239 0.013 1 372 51 51 ILE HA H 3.474 0.000 1 373 51 51 ILE HB H 1.820 0.002 1 374 51 51 ILE HD1 H 0.653 0.001 1 375 51 51 ILE HG12 H 1.754 0.000 2 376 51 51 ILE HG13 H 1.754 0.000 2 377 51 51 ILE HG2 H 0.817 0.001 1 378 51 51 ILE CA C 64.120 0.000 1 379 51 51 ILE CB C 35.380 0.220 1 380 51 51 ILE CD1 C 13.009 0.001 1 381 51 51 ILE CG1 C 27.545 0.000 1 382 51 51 ILE CG2 C 14.406 0.000 1 383 51 51 ILE N N 125.383 0.027 1 384 52 52 ASP H H 7.914 0.002 1 385 52 52 ASP HA H 4.250 0.000 1 386 52 52 ASP HB2 H 2.726 0.000 2 387 52 52 ASP HB3 H 2.507 0.000 2 388 52 52 ASP CA C 55.080 0.000 1 389 52 52 ASP CB C 37.910 0.000 1 390 52 52 ASP N N 119.789 0.016 1 391 53 53 TYR H H 8.320 0.000 1 392 53 53 TYR HA H 3.940 0.000 1 393 53 53 TYR HB2 H 3.040 0.000 2 394 53 53 TYR HB3 H 2.820 0.000 2 395 53 53 TYR CA C 59.449 0.097 1 396 53 53 TYR CB C 35.810 0.000 1 397 53 53 TYR N N 118.508 0.022 1 398 54 54 SER H H 7.369 0.004 1 399 54 54 SER HA H 3.860 0.000 1 400 54 54 SER CA C 58.700 0.000 1 401 54 54 SER CB C 61.921 0.075 1 402 54 54 SER N N 111.780 0.024 1 403 55 55 ARG H H 7.958 0.009 1 404 55 55 ARG HA H 4.184 0.000 1 405 55 55 ARG HB2 H 1.600 0.000 2 406 55 55 ARG HB3 H 1.822 0.000 2 407 55 55 ARG CA C 56.840 0.000 1 408 55 55 ARG CB C 28.410 0.000 1 409 55 55 ARG N N 115.090 0.064 1 410 56 56 LEU H H 7.874 0.009 1 411 56 56 LEU HA H 4.230 0.007 1 412 56 56 LEU HB2 H 1.330 0.000 2 413 56 56 LEU HB3 H 1.570 0.000 2 414 56 56 LEU HD2 H 0.656 0.000 2 415 56 56 LEU HG H 1.600 0.000 1 416 56 56 LEU CA C 52.780 0.000 1 417 56 56 LEU CB C 40.790 0.000 1 418 56 56 LEU CD2 C 20.064 0.000 1 419 56 56 LEU CG C 24.210 0.000 1 420 56 56 LEU N N 116.482 0.035 1 421 57 57 CYS H H 7.782 0.006 1 422 57 57 CYS HA H 4.280 0.005 1 423 57 57 CYS HB2 H 2.001 0.000 2 424 57 57 CYS HB3 H 2.526 0.000 2 425 57 57 CYS CA C 54.300 0.000 1 426 57 57 CYS CB C 21.970 0.000 1 427 57 57 CYS N N 119.114 0.136 1 428 58 58 PRO CA C 60.159 0.013 1 429 58 58 PRO CB C 29.634 0.000 1 430 59 59 ASP H H 8.750 0.004 1 431 59 59 ASP HA H 3.940 0.000 1 432 59 59 ASP HB2 H 2.655 0.000 2 433 59 59 ASP HB3 H 2.920 0.000 2 434 59 59 ASP CA C 55.780 0.000 1 435 59 59 ASP CB C 36.940 0.000 1 436 59 59 ASP N N 123.875 0.035 1 437 60 60 SER H H 8.161 0.004 1 438 60 60 SER HA H 4.120 0.000 1 439 60 60 SER HB2 H 3.910 0.000 2 440 60 60 SER HB3 H 4.230 0.000 2 441 60 60 SER CA C 57.590 0.000 1 442 60 60 SER CB C 61.610 0.000 1 443 60 60 SER N N 110.825 0.075 1 444 61 61 HIS H H 8.183 0.010 1 445 61 61 HIS HA H 4.640 0.000 1 446 61 61 HIS HB2 H 2.880 0.000 2 447 61 61 HIS HB3 H 3.350 0.000 2 448 61 61 HIS CA C 54.880 0.000 1 449 61 61 HIS CB C 30.000 0.000 1 450 61 61 HIS N N 122.598 0.038 1 451 62 62 LYS H H 7.567 0.007 1 452 62 62 LYS HA H 3.690 0.006 1 453 62 62 LYS CA C 55.620 0.000 1 454 62 62 LYS N N 121.874 0.037 1 455 63 63 LEU HA H 3.520 0.000 1 456 63 63 LEU HB2 H 0.740 0.000 2 457 63 63 LEU HB3 H 1.440 0.000 2 458 63 63 LEU HD1 H 0.170 0.000 2 459 63 63 LEU HD2 H 0.120 0.000 2 460 63 63 LEU HG H 0.308 0.000 1 461 63 63 LEU CA C 56.700 0.000 1 462 63 63 LEU CB C 37.900 0.000 1 463 63 63 LEU CD1 C 20.160 0.000 1 464 63 63 LEU CD2 C 22.860 0.000 1 465 63 63 LEU CG C 24.210 0.000 1 466 64 64 GLY H H 8.789 0.019 1 467 64 64 GLY HA2 H 3.480 0.000 2 468 64 64 GLY HA3 H 3.910 0.000 2 469 64 64 GLY CA C 45.315 0.272 1 470 64 64 GLY N N 106.105 0.012 1 471 65 65 SER H H 8.026 0.006 1 472 65 65 SER HA H 4.310 0.000 1 473 65 65 SER CA C 59.090 0.000 1 474 65 65 SER CB C 60.659 0.051 1 475 65 65 SER N N 118.219 0.012 1 476 66 66 LEU H H 7.528 0.013 1 477 66 66 LEU HA H 4.330 0.000 1 478 66 66 LEU HB2 H 1.309 0.007 2 479 66 66 LEU HB3 H 1.934 0.000 2 480 66 66 LEU HD1 H 0.640 0.000 2 481 66 66 LEU CA C 54.405 0.326 1 482 66 66 LEU CB C 38.370 0.000 1 483 66 66 LEU CD1 C 25.000 0.000 1 484 66 66 LEU N N 124.658 0.031 1 485 67 67 TYR H H 8.217 0.007 1 486 67 67 TYR HA H 4.830 0.000 1 487 67 67 TYR HB2 H 3.030 0.000 2 488 67 67 TYR HB3 H 3.250 0.000 2 489 67 67 TYR CA C 54.641 0.109 1 490 67 67 TYR CB C 33.491 0.000 1 491 67 67 TYR N N 120.426 0.128 1 492 68 68 ILE H H 8.185 0.006 1 493 68 68 ILE HA H 3.450 0.000 1 494 68 68 ILE HB H 1.894 0.000 1 495 68 68 ILE HD1 H -0.390 0.000 1 496 68 68 ILE HG12 H 0.212 0.000 2 497 68 68 ILE HG13 H 1.549 0.000 2 498 68 68 ILE HG2 H 0.610 0.000 1 499 68 68 ILE CA C 64.570 0.000 1 500 68 68 ILE CB C 36.020 0.000 1 501 68 68 ILE CD1 C 10.175 0.000 1 502 68 68 ILE CG1 C 27.256 0.000 1 503 68 68 ILE CG2 C 15.664 0.000 1 504 68 68 ILE N N 124.681 0.027 1 505 69 69 ILE H H 7.165 0.007 1 506 69 69 ILE HA H 3.320 0.000 1 507 69 69 ILE HB H 2.044 0.000 1 508 69 69 ILE HD1 H 0.730 0.000 1 509 69 69 ILE HG2 H 0.760 0.000 1 510 69 69 ILE CA C 64.120 0.000 1 511 69 69 ILE CB C 36.069 0.239 1 512 69 69 ILE CD1 C 11.400 0.000 1 513 69 69 ILE CG2 C 12.300 0.000 1 514 69 69 ILE N N 119.303 0.036 1 515 70 70 ASP H H 9.217 0.002 1 516 70 70 ASP HA H 4.410 0.000 1 517 70 70 ASP HB2 H 3.060 0.000 2 518 70 70 ASP HB3 H 3.410 0.000 2 519 70 70 ASP CA C 55.800 0.000 1 520 70 70 ASP CB C 41.470 0.000 1 521 70 70 ASP N N 117.875 0.015 1 522 71 71 SER H H 7.646 0.011 1 523 71 71 SER HA H 4.017 0.000 1 524 71 71 SER HB2 H 3.776 0.000 2 525 71 71 SER HB3 H 3.776 0.000 2 526 71 71 SER CA C 58.784 0.113 1 527 71 71 SER CB C 60.975 0.149 1 528 71 71 SER N N 110.388 0.029 1 529 72 72 ILE H H 7.907 0.006 1 530 72 72 ILE HA H 3.300 0.004 1 531 72 72 ILE HB H 1.320 0.018 1 532 72 72 ILE HD1 H 0.022 0.000 1 533 72 72 ILE HG12 H 0.640 0.000 2 534 72 72 ILE HG13 H 1.756 0.000 2 535 72 72 ILE HG2 H 0.691 0.000 1 536 72 72 ILE CA C 63.332 0.111 1 537 72 72 ILE CB C 35.719 0.165 1 538 72 72 ILE CD1 C 12.887 0.000 1 539 72 72 ILE CG1 C 29.093 0.000 1 540 72 72 ILE CG2 C 11.285 0.000 1 541 72 72 ILE N N 118.385 0.068 1 542 73 73 GLY H H 8.862 0.013 1 543 73 73 GLY HA2 H 3.190 0.000 2 544 73 73 GLY HA3 H 3.360 0.000 2 545 73 73 GLY CA C 44.750 0.000 1 546 73 73 GLY N N 107.150 0.038 1 547 74 74 ARG H H 8.622 0.008 1 548 74 74 ARG HA H 3.900 0.000 1 549 74 74 ARG HB2 H 1.670 0.000 2 550 74 74 ARG HB3 H 2.060 0.000 2 551 74 74 ARG HG2 H 1.160 0.000 2 552 74 74 ARG HG3 H 2.070 0.000 2 553 74 74 ARG CA C 59.180 0.000 1 554 74 74 ARG CB C 27.550 0.000 1 555 74 74 ARG CG C 30.610 0.000 1 556 74 74 ARG N N 118.156 0.012 1 557 75 75 ALA H H 7.632 0.004 1 558 75 75 ALA HA H 4.233 0.000 1 559 75 75 ALA HB H 1.440 0.000 1 560 75 75 ALA CA C 52.820 0.000 1 561 75 75 ALA CB C 15.360 0.000 1 562 75 75 ALA N N 123.365 0.031 1 563 76 76 TYR HA H 4.730 0.000 1 564 76 76 TYR HB2 H 2.287 0.000 2 565 76 76 TYR HB3 H 2.287 0.000 2 566 76 76 TYR CA C 55.097 0.119 1 567 76 76 TYR CB C 33.323 0.027 1 568 77 77 LEU H H 8.733 0.019 1 569 77 77 LEU HA H 3.850 0.000 1 570 77 77 LEU HB2 H 1.340 0.000 2 571 77 77 LEU HB3 H 1.920 0.000 2 572 77 77 LEU HD1 H 0.690 0.000 2 573 77 77 LEU CA C 55.100 0.000 1 574 77 77 LEU CB C 39.700 0.000 1 575 77 77 LEU CD1 C 20.550 0.000 1 576 77 77 LEU N N 123.687 0.107 1 577 78 78 ASP H H 8.020 0.000 1 578 78 78 ASP HA H 4.310 0.000 1 579 78 78 ASP HB2 H 2.790 0.000 2 580 78 78 ASP HB3 H 2.640 0.000 2 581 78 78 ASP CA C 54.900 0.000 1 582 78 78 ASP CB C 37.800 0.000 1 583 78 78 ASP N N 120.800 0.000 1 584 79 79 GLU H H 7.537 0.005 1 585 79 79 GLU HA H 4.050 0.000 1 586 79 79 GLU HG2 H 2.250 0.000 2 587 79 79 GLU HG3 H 2.250 0.000 2 588 79 79 GLU CA C 56.500 0.000 1 589 79 79 GLU CB C 26.900 0.000 1 590 79 79 GLU N N 120.767 0.089 1 591 80 80 THR H H 7.910 0.005 1 592 80 80 THR HA H 4.188 0.008 1 593 80 80 THR HB H 4.164 0.000 1 594 80 80 THR HG2 H 1.224 0.000 1 595 80 80 THR CA C 61.718 0.098 1 596 80 80 THR CB C 67.167 0.162 1 597 80 80 THR CG2 C 19.254 0.000 1 598 80 80 THR N N 111.238 0.034 1 599 81 81 ARG H H 7.525 0.007 1 600 81 81 ARG N N 120.242 0.094 1 601 91 91 PRO CA C 60.380 0.000 1 602 91 91 PRO CB C 28.503 0.000 1 603 92 92 GLY H H 10.214 0.008 1 604 92 92 GLY HA2 H 4.040 0.000 2 605 92 92 GLY HA3 H 4.250 0.000 2 606 92 92 GLY CA C 43.042 0.000 1 607 92 92 GLY N N 112.695 0.010 1 608 93 93 THR H H 7.228 0.002 1 609 93 93 THR HA H 4.560 0.002 1 610 93 93 THR HB H 4.349 0.000 1 611 93 93 THR HG2 H 1.017 0.000 1 612 93 93 THR CA C 56.383 0.003 1 613 93 93 THR CB C 70.699 0.148 1 614 93 93 THR CG2 C 18.641 0.000 1 615 93 93 THR N N 106.473 0.036 1 616 94 94 CYS H H 8.796 0.022 1 617 94 94 CYS HA H 3.460 0.000 1 618 94 94 CYS HB2 H 2.460 0.000 2 619 94 94 CYS HB3 H 2.590 0.000 2 620 94 94 CYS CA C 60.533 0.063 1 621 94 94 CYS CB C 25.118 0.000 1 622 94 94 CYS N N 121.558 0.014 1 623 95 95 ALA H H 8.420 0.000 1 624 95 95 ALA HA H 3.860 0.000 1 625 95 95 ALA HB H 1.310 0.000 1 626 95 95 ALA CA C 52.451 0.028 1 627 95 95 ALA CB C 15.500 0.000 1 628 95 95 ALA N N 119.700 0.000 1 629 96 96 HIS H H 7.652 0.006 1 630 96 96 HIS HA H 4.212 0.000 1 631 96 96 HIS HB2 H 2.859 0.000 2 632 96 96 HIS HB3 H 2.950 0.000 2 633 96 96 HIS CA C 57.365 0.099 1 634 96 96 HIS CB C 26.817 0.109 1 635 96 96 HIS N N 118.251 0.047 1 636 97 97 ALA H H 7.378 0.006 1 637 97 97 ALA HA H 3.962 0.000 1 638 97 97 ALA HB H 1.680 0.000 1 639 97 97 ALA CA C 53.056 0.106 1 640 97 97 ALA CB C 17.483 0.192 1 641 97 97 ALA N N 123.807 0.023 1 642 98 98 ILE H H 7.933 0.009 1 643 98 98 ILE HA H 3.546 0.005 1 644 98 98 ILE HB H 1.742 0.000 1 645 98 98 ILE HD1 H 0.660 0.000 1 646 98 98 ILE HG12 H 0.940 0.005 2 647 98 98 ILE HG13 H 1.658 0.004 2 648 98 98 ILE HG2 H 0.825 0.002 1 649 98 98 ILE CA C 62.900 0.000 1 650 98 98 ILE CB C 35.620 0.000 1 651 98 98 ILE CD1 C 10.700 0.000 1 652 98 98 ILE CG1 C 26.600 0.000 1 653 98 98 ILE CG2 C 15.610 0.226 1 654 98 98 ILE N N 115.473 0.022 1 655 99 99 ASN H H 8.027 0.002 1 656 99 99 ASN HA H 4.399 0.000 1 657 99 99 ASN HB2 H 2.723 0.000 2 658 99 99 ASN HB3 H 2.820 0.000 2 659 99 99 ASN CA C 54.123 0.116 1 660 99 99 ASN CB C 36.180 0.000 1 661 99 99 ASN N N 120.765 0.023 1 662 100 100 THR H H 8.328 0.006 1 663 100 100 THR HA H 3.653 0.003 1 664 100 100 THR HB H 4.145 0.000 1 665 100 100 THR HG2 H 0.940 0.000 1 666 100 100 THR CA C 63.713 0.116 1 667 100 100 THR CB C 65.671 0.139 1 668 100 100 THR CG2 C 19.255 0.000 1 669 100 100 THR N N 117.977 0.112 1 670 101 101 LEU H H 7.851 0.011 1 671 101 101 LEU HA H 3.750 0.000 1 672 101 101 LEU HB2 H 2.170 0.000 2 673 101 101 LEU HB3 H 1.165 0.000 2 674 101 101 LEU HD1 H 0.737 0.000 2 675 101 101 LEU HG H 1.847 0.000 1 676 101 101 LEU CA C 54.860 0.000 1 677 101 101 LEU CB C 40.970 0.000 1 678 101 101 LEU CD1 C 22.250 0.000 1 679 101 101 LEU CG C 23.870 0.000 1 680 101 101 LEU N N 119.943 0.036 1 681 102 102 GLY H H 8.638 0.004 1 682 102 102 GLY HA2 H 4.146 0.000 2 683 102 102 GLY HA3 H 4.146 0.000 2 684 102 102 GLY CA C 45.119 0.121 1 685 102 102 GLY N N 105.910 0.024 1 686 103 103 GLU H H 7.495 0.005 1 687 103 103 GLU HA H 4.103 0.000 1 688 103 103 GLU HB3 H 2.094 0.000 2 689 103 103 GLU HG2 H 2.385 0.000 2 690 103 103 GLU HG3 H 2.385 0.000 2 691 103 103 GLU CA C 55.153 0.041 1 692 103 103 GLU CB C 27.368 0.141 1 693 103 103 GLU CG C 34.142 0.000 1 694 103 103 GLU N N 116.612 0.016 1 695 104 104 VAL H H 7.049 0.008 1 696 104 104 VAL HA H 4.781 0.007 1 697 104 104 VAL HB H 2.265 0.000 1 698 104 104 VAL HG1 H 0.810 0.000 2 699 104 104 VAL HG2 H 0.830 0.000 2 700 104 104 VAL CA C 57.657 0.115 1 701 104 104 VAL CB C 30.645 0.160 1 702 104 104 VAL CG1 C 17.500 0.000 1 703 104 104 VAL CG2 C 18.450 0.000 1 704 104 104 VAL N N 108.433 0.014 1 705 105 105 ILE H H 7.230 0.010 1 706 105 105 ILE HA H 3.770 0.000 1 707 105 105 ILE HB H 1.290 0.000 1 708 105 105 ILE CA C 58.590 0.000 1 709 105 105 ILE CB C 35.200 0.000 1 710 105 105 ILE N N 123.833 0.013 1 711 106 106 GLN H H 8.577 0.012 1 712 106 106 GLN HA H 3.666 0.000 1 713 106 106 GLN HB2 H 1.700 0.000 2 714 106 106 GLN HB3 H 1.900 0.000 2 715 106 106 GLN HG2 H 1.867 0.000 2 716 106 106 GLN HG3 H 2.146 0.000 2 717 106 106 GLN CA C 58.151 0.105 1 718 106 106 GLN CB C 26.587 0.172 1 719 106 106 GLN CG C 33.761 0.000 1 720 106 106 GLN N N 121.227 0.019 1 721 107 107 GLU H H 7.805 0.009 1 722 107 107 GLU HA H 3.870 0.000 1 723 107 107 GLU HB2 H 2.110 0.000 2 724 107 107 GLU HB3 H 1.960 0.000 2 725 107 107 GLU HG2 H 2.231 0.000 2 726 107 107 GLU HG3 H 1.960 0.000 2 727 107 107 GLU CA C 56.453 0.120 1 728 107 107 GLU CB C 26.270 0.112 1 729 107 107 GLU CG C 32.679 0.000 1 730 107 107 GLU N N 122.866 0.021 1 731 108 108 LEU H H 8.034 0.007 1 732 108 108 LEU HA H 4.014 0.000 1 733 108 108 LEU HB2 H 1.650 0.000 2 734 108 108 LEU HB3 H 1.230 0.000 2 735 108 108 LEU HD1 H 0.680 0.000 2 736 108 108 LEU CA C 54.880 0.000 1 737 108 108 LEU CB C 38.580 0.000 1 738 108 108 LEU CD1 C 18.870 0.000 1 739 108 108 LEU N N 116.751 0.023 1 740 109 109 LEU H H 8.827 0.007 1 741 109 109 LEU HA H 3.880 0.000 1 742 109 109 LEU HB2 H 1.150 0.000 2 743 109 109 LEU HB3 H 2.110 0.000 2 744 109 109 LEU HD1 H 1.320 0.000 2 745 109 109 LEU HD2 H 0.880 0.000 2 746 109 109 LEU HG H 0.635 0.000 1 747 109 109 LEU CA C 55.224 0.019 1 748 109 109 LEU CB C 41.054 0.130 1 749 109 109 LEU CD1 C 17.400 0.000 1 750 109 109 LEU CD2 C 21.700 0.000 1 751 109 109 LEU CG C 25.000 0.000 1 752 109 109 LEU N N 118.819 0.041 1 753 110 110 SER H H 8.180 0.000 1 754 110 110 SER HA H 3.875 0.000 1 755 110 110 SER HB2 H 3.786 0.000 2 756 110 110 SER HB3 H 3.786 0.000 2 757 110 110 SER CA C 60.150 0.000 1 758 110 110 SER CB C 60.120 0.000 1 759 111 111 ASP H H 7.639 0.002 1 760 111 111 ASP HA H 4.370 0.000 1 761 111 111 ASP HB2 H 2.440 0.000 2 762 111 111 ASP HB3 H 2.650 0.000 2 763 111 111 ASP CA C 55.030 0.000 1 764 111 111 ASP CB C 39.720 0.000 1 765 111 111 ASP N N 120.322 0.026 1 766 112 112 ALA H H 7.660 0.000 1 767 112 112 ALA HA H 3.620 0.000 1 768 112 112 ALA HB H 1.322 0.000 1 769 112 112 ALA CA C 52.800 0.000 1 770 112 112 ALA CB C 17.300 0.000 1 771 112 112 ALA N N 117.312 0.203 1 772 113 113 ILE H H 8.716 0.012 1 773 113 113 ILE HA H 3.249 0.004 1 774 113 113 ILE HB H 1.671 0.009 1 775 113 113 ILE HD1 H 0.570 0.000 1 776 113 113 ILE HG12 H 0.647 0.000 2 777 113 113 ILE HG13 H 1.950 0.000 2 778 113 113 ILE CA C 63.375 0.085 1 779 113 113 ILE CB C 35.918 0.183 1 780 113 113 ILE CD1 C 13.500 0.000 1 781 113 113 ILE CG1 C 29.860 0.000 1 782 113 113 ILE N N 119.128 0.039 1 783 114 114 ALA H H 7.740 0.000 1 784 114 114 ALA HA H 3.920 0.000 1 785 114 114 ALA HB H 1.427 0.000 1 786 114 114 ALA CA C 52.480 0.000 1 787 114 114 ALA CB C 16.150 0.000 1 788 114 114 ALA N N 120.257 0.040 1 789 115 115 LYS H H 7.270 0.007 1 790 115 115 LYS HA H 4.110 0.000 1 791 115 115 LYS HB2 H 1.865 0.000 2 792 115 115 LYS HB3 H 1.420 0.000 2 793 115 115 LYS HG3 H 1.315 0.000 2 794 115 115 LYS CA C 53.910 0.000 1 795 115 115 LYS CB C 31.550 0.000 1 796 115 115 LYS CG C 24.100 0.000 1 797 115 115 LYS N N 114.003 0.064 1 798 116 116 SER H H 7.170 0.005 1 799 116 116 SER HA H 4.540 0.000 1 800 116 116 SER HB2 H 3.810 0.000 2 801 116 116 SER HB3 H 4.050 0.000 2 802 116 116 SER CA C 57.586 0.103 1 803 116 116 SER CB C 63.330 0.000 1 804 116 116 SER N N 116.000 0.021 1 805 117 117 ASN H H 8.460 0.002 1 806 117 117 ASN HA H 4.546 0.003 1 807 117 117 ASN HB2 H 2.770 0.000 2 808 117 117 ASN HB3 H 3.158 0.000 2 809 117 117 ASN CA C 49.330 0.000 1 810 117 117 ASN CB C 35.220 0.000 1 811 117 117 ASN N N 119.892 0.022 1 812 119 119 ASP CA C 54.491 0.001 1 813 119 119 ASP CB C 38.496 0.000 1 814 120 120 HIS H H 8.699 0.004 1 815 120 120 HIS HA H 4.350 0.000 1 816 120 120 HIS HB2 H 2.810 0.000 2 817 120 120 HIS HB3 H 3.270 0.000 2 818 120 120 HIS CA C 55.930 0.000 1 819 120 120 HIS CB C 27.810 0.000 1 820 120 120 HIS N N 119.027 0.078 1 821 121 121 LYS H H 8.995 0.003 1 822 121 121 LYS HA H 3.784 0.000 1 823 121 121 LYS HB2 H 1.853 0.001 2 824 121 121 LYS HB3 H 2.083 0.008 2 825 121 121 LYS HD2 H 1.513 0.002 2 826 121 121 LYS HD3 H 1.645 0.003 2 827 121 121 LYS HG2 H 1.380 0.002 2 828 121 121 LYS HG3 H 1.580 0.005 2 829 121 121 LYS CA C 59.399 0.131 1 830 121 121 LYS CB C 30.839 0.071 1 831 121 121 LYS CD C 27.271 0.043 1 832 121 121 LYS CG C 24.413 0.034 1 833 121 121 LYS N N 120.938 0.056 1 834 122 122 GLU H H 7.649 0.008 1 835 122 122 GLU HA H 4.070 0.000 1 836 122 122 GLU HB2 H 2.040 0.009 2 837 122 122 GLU HB3 H 2.136 0.002 2 838 122 122 GLU HG2 H 2.300 0.000 2 839 122 122 GLU HG3 H 2.180 0.000 2 840 122 122 GLU CA C 56.200 0.000 1 841 122 122 GLU CB C 26.470 0.000 1 842 122 122 GLU CG C 33.260 0.000 1 843 122 122 GLU N N 118.038 0.064 1 844 123 123 LYS H H 7.552 0.007 1 845 123 123 LYS HA H 3.970 0.000 1 846 123 123 LYS CA C 56.720 0.000 1 847 123 123 LYS CB C 30.132 0.178 1 848 123 123 LYS N N 119.203 0.019 1 849 124 124 ILE H H 8.355 0.010 1 850 124 124 ILE HA H 3.246 0.005 1 851 124 124 ILE HB H 1.933 0.003 1 852 124 124 ILE HD1 H 0.577 0.000 1 853 124 124 ILE HG12 H 0.168 0.000 2 854 124 124 ILE HG13 H 0.168 0.000 2 855 124 124 ILE HG2 H 0.636 0.000 1 856 124 124 ILE CA C 63.253 0.044 1 857 124 124 ILE CB C 34.613 0.101 1 858 124 124 ILE CD1 C 13.450 0.000 1 859 124 124 ILE CG1 C 20.170 0.000 1 860 124 124 ILE CG2 C 15.300 0.000 1 861 124 124 ILE N N 123.108 0.076 1 862 125 125 ARG H H 8.012 0.026 1 863 125 125 ARG HB2 H 0.989 0.000 2 864 125 125 ARG HB3 H 1.743 0.000 2 865 125 125 ARG HD2 H 2.760 0.000 2 866 125 125 ARG HD3 H 2.495 0.000 2 867 125 125 ARG HG2 H 0.986 0.000 2 868 125 125 ARG HG3 H 0.479 0.000 2 869 125 125 ARG CA C 57.730 0.000 1 870 125 125 ARG CB C 26.730 0.000 1 871 125 125 ARG CD C 40.443 0.000 1 872 125 125 ARG CG C 24.401 0.000 1 873 125 125 ARG N N 122.377 0.030 1 874 126 126 MET H H 7.441 0.007 1 875 126 126 MET HA H 3.960 0.000 1 876 126 126 MET HB2 H 2.426 0.000 2 877 126 126 MET HB3 H 2.600 0.000 2 878 126 126 MET HE H 1.950 0.000 1 879 126 126 MET HG2 H 1.950 0.000 2 880 126 126 MET HG3 H 1.950 0.000 2 881 126 126 MET CA C 55.682 0.031 1 882 126 126 MET CB C 29.700 0.000 1 883 126 126 MET CE C 14.780 0.000 1 884 126 126 MET CG C 30.300 0.000 1 885 126 126 MET N N 115.493 0.032 1 886 127 127 LEU H H 7.504 0.000 1 887 127 127 LEU HA H 3.575 0.000 1 888 127 127 LEU HB2 H 0.975 0.000 2 889 127 127 LEU HB3 H 1.250 0.000 2 890 127 127 LEU HD1 H 0.446 0.000 2 891 127 127 LEU HD2 H 0.360 0.000 2 892 127 127 LEU CA C 54.700 0.000 1 893 127 127 LEU CB C 39.070 0.000 1 894 127 127 LEU CD1 C 21.270 0.000 1 895 127 127 LEU CD2 C 23.350 0.000 1 896 127 127 LEU N N 122.856 0.023 1 897 128 128 LEU H H 7.660 0.000 1 898 128 128 LEU HA H 3.960 0.000 1 899 128 128 LEU HB2 H 2.613 0.000 2 900 128 128 LEU HB3 H 1.312 0.000 2 901 128 128 LEU HD1 H 1.950 0.000 2 902 128 128 LEU HD2 H 1.071 0.000 2 903 128 128 LEU CA C 55.820 0.000 1 904 128 128 LEU CB C 38.427 0.083 1 905 128 128 LEU CD1 C 14.338 0.000 1 906 128 128 LEU CD2 C 19.694 0.000 1 907 128 128 LEU N N 116.517 0.059 1 908 129 129 ASP H H 7.052 0.016 1 909 129 129 ASP HA H 4.244 0.012 1 910 129 129 ASP HB2 H 2.590 0.000 2 911 129 129 ASP HB3 H 2.750 0.000 2 912 129 129 ASP CA C 54.724 0.216 1 913 129 129 ASP CB C 37.547 0.121 1 914 129 129 ASP N N 117.286 0.077 1 915 130 130 ILE H H 7.568 0.008 1 916 130 130 ILE HA H 3.577 0.009 1 917 130 130 ILE HB H 1.925 0.000 1 918 130 130 ILE HD1 H 0.505 0.000 1 919 130 130 ILE HG2 H 0.830 0.000 1 920 130 130 ILE CA C 62.760 0.000 1 921 130 130 ILE CB C 34.637 0.246 1 922 130 130 ILE CD1 C 11.344 0.000 1 923 130 130 ILE CG2 C 14.100 0.000 1 924 130 130 ILE N N 122.274 0.018 1 925 131 131 TRP H H 8.855 0.011 1 926 131 131 TRP CA C 55.826 0.042 1 927 131 131 TRP N N 125.454 0.104 1 928 143 143 ASN HA H 4.421 0.000 1 929 143 143 ASN CA C 52.804 0.000 1 930 143 143 ASN CB C 34.696 0.000 1 931 144 144 ALA H H 7.728 0.009 1 932 144 144 ALA HA H 4.110 0.000 1 933 144 144 ALA HB H 1.495 0.000 1 934 144 144 ALA CA C 52.880 0.000 1 935 144 144 ALA CB C 15.340 0.000 1 936 144 144 ALA N N 124.307 0.029 1 937 145 145 ILE H H 7.210 0.006 1 938 145 145 ILE HA H 3.850 0.000 1 939 145 145 ILE HB H 2.282 0.000 1 940 145 145 ILE HD1 H 0.765 0.000 1 941 145 145 ILE HG12 H 1.359 0.000 2 942 145 145 ILE HG13 H 1.893 0.000 2 943 145 145 ILE HG2 H 0.765 0.000 1 944 145 145 ILE CA C 58.244 0.120 1 945 145 145 ILE CB C 32.620 0.080 1 946 145 145 ILE CD1 C 6.508 0.000 1 947 145 145 ILE CG1 C 23.880 0.000 1 948 145 145 ILE CG2 C 16.103 0.000 1 949 145 145 ILE N N 117.648 0.019 1 950 146 146 ARG H H 8.486 0.006 1 951 146 146 ARG HA H 3.918 0.000 1 952 146 146 ARG HB2 H 1.940 0.000 2 953 146 146 ARG HB3 H 1.940 0.000 2 954 146 146 ARG HG2 H 1.776 0.000 2 955 146 146 ARG HG3 H 1.495 0.000 2 956 146 146 ARG CA C 58.620 0.000 1 957 146 146 ARG CB C 27.950 0.000 1 958 146 146 ARG CG C 26.726 0.000 1 959 146 146 ARG N N 121.224 0.031 1 960 147 147 SER H H 8.226 0.009 1 961 147 147 SER HA H 4.196 0.005 1 962 147 147 SER HB2 H 3.846 0.000 2 963 147 147 SER HB3 H 3.846 0.000 2 964 147 147 SER CA C 58.595 0.063 1 965 147 147 SER CB C 60.668 0.110 1 966 147 147 SER N N 112.001 0.018 1 967 148 148 LYS H H 7.758 0.002 1 968 148 148 LYS CA C 55.853 0.031 1 969 148 148 LYS N N 118.878 0.025 1 970 149 149 CYS H H 8.296 0.000 1 971 149 149 CYS CA C 57.950 0.000 1 972 149 149 CYS CB C 27.050 0.000 1 973 149 149 CYS N N 113.400 0.000 1 974 150 150 PHE H H 7.379 0.000 1 975 150 150 PHE CA C 54.520 0.000 1 976 150 150 PHE CB C 37.190 0.000 1 977 150 150 PHE N N 116.700 0.000 1 978 151 151 ALA H H 7.724 0.015 1 979 151 151 ALA HA H 4.200 0.000 1 980 151 151 ALA HB H 1.340 0.000 1 981 151 151 ALA CA C 50.760 0.000 1 982 151 151 ALA CB C 15.820 0.000 1 983 151 151 ALA N N 122.641 0.130 1 984 152 152 MET H H 8.093 0.001 1 985 152 152 MET HA H 4.290 0.000 1 986 152 152 MET HB2 H 1.750 0.000 2 987 152 152 MET HB3 H 1.920 0.000 2 988 152 152 MET HG2 H 2.390 0.000 2 989 152 152 MET HG3 H 2.455 0.000 2 990 152 152 MET CA C 53.410 0.000 1 991 152 152 MET CB C 30.490 0.000 1 992 152 152 MET CG C 29.530 0.000 1 993 152 152 MET N N 118.320 0.018 1 994 153 153 ASP H H 8.327 0.005 1 995 153 153 ASP HA H 4.490 0.000 1 996 153 153 ASP HB2 H 2.500 0.000 2 997 153 153 ASP HB3 H 2.620 0.000 2 998 153 153 ASP CA C 51.680 0.000 1 999 153 153 ASP CB C 38.550 0.000 1 1000 153 153 ASP N N 121.803 0.015 1 1001 154 154 LEU H H 8.103 0.008 1 1002 154 154 LEU HA H 4.135 0.000 1 1003 154 154 LEU HB2 H 1.486 0.000 2 1004 154 154 LEU HB3 H 1.918 0.000 2 1005 154 154 LEU HD1 H 0.690 0.000 2 1006 154 154 LEU HD2 H 0.770 0.000 2 1007 154 154 LEU CA C 52.820 0.000 1 1008 154 154 LEU CB C 39.410 0.000 1 1009 154 154 LEU CD1 C 20.660 0.000 1 1010 154 154 LEU CD2 C 22.700 0.000 1 1011 154 154 LEU N N 122.546 0.036 1 1012 155 155 GLU H H 8.223 0.004 1 1013 155 155 GLU HA H 4.140 0.000 1 1014 155 155 GLU HB2 H 1.750 0.000 2 1015 155 155 GLU HB3 H 1.750 0.000 2 1016 155 155 GLU HG2 H 2.062 0.000 2 1017 155 155 GLU HG3 H 1.966 0.000 2 1018 155 155 GLU CA C 52.810 0.000 1 1019 155 155 GLU CB C 27.550 0.000 1 1020 155 155 GLU CG C 33.700 0.000 1 1021 155 155 GLU N N 120.302 0.001 1 stop_ save_