data_34041 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Rtt103 CTD-interacting domain bound to a Thr4 phosphorylated CTD peptide ; _BMRB_accession_number 34041 _BMRB_flat_file_name bmr34041.str _Entry_type original _Submission_date 2016-09-14 _Accession_date 2016-09-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jasnovidova O. . . 2 Kubicek K. . . 3 Krejcikova M. . . 4 Stefl R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 832 "13C chemical shifts" 472 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-28 update BMRB 'update entry citation' 2017-05-08 original author 'original release' stop_ _Original_release_date 2017-05-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural insight into recognition of phosphorylated threonine-4 of RNA polymerase II C-terminal domain by Rtt103p ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28468956 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jasnovidova O. . . 2 Krejcikova M. . . 3 Kubicek K. . . 4 Stefl R. . . stop_ _Journal_abbreviation 'Embo Rep.' _Journal_volume 18 _Journal_issue 6 _Journal_ISSN 1469-3178 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 906 _Page_last 913 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Regulator of Ty1 transposition protein 103, PRO-SER-TYR-SER-PRO-PTH-SER-PRO-SER-TYR-SER-PRO-THR-SER-PRO-SER' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _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 16569.100 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 142 _Mol_residue_sequence ; MAFSSEQFTTKLNTLEDSQE SISSASKWLLLQYRDAPKVA EMWKEYMLRPSVNTRRKLLG LYLMNHVVQQAKGQKIIQFQ DSFGKVAAEVLGRINQEFPR DLKKKLSRVVNILKERNIFS KQVVNDIERSLAAALEHHHH HH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 PHE 4 SER 5 SER 6 GLU 7 GLN 8 PHE 9 THR 10 THR 11 LYS 12 LEU 13 ASN 14 THR 15 LEU 16 GLU 17 ASP 18 SER 19 GLN 20 GLU 21 SER 22 ILE 23 SER 24 SER 25 ALA 26 SER 27 LYS 28 TRP 29 LEU 30 LEU 31 LEU 32 GLN 33 TYR 34 ARG 35 ASP 36 ALA 37 PRO 38 LYS 39 VAL 40 ALA 41 GLU 42 MET 43 TRP 44 LYS 45 GLU 46 TYR 47 MET 48 LEU 49 ARG 50 PRO 51 SER 52 VAL 53 ASN 54 THR 55 ARG 56 ARG 57 LYS 58 LEU 59 LEU 60 GLY 61 LEU 62 TYR 63 LEU 64 MET 65 ASN 66 HIS 67 VAL 68 VAL 69 GLN 70 GLN 71 ALA 72 LYS 73 GLY 74 GLN 75 LYS 76 ILE 77 ILE 78 GLN 79 PHE 80 GLN 81 ASP 82 SER 83 PHE 84 GLY 85 LYS 86 VAL 87 ALA 88 ALA 89 GLU 90 VAL 91 LEU 92 GLY 93 ARG 94 ILE 95 ASN 96 GLN 97 GLU 98 PHE 99 PRO 100 ARG 101 ASP 102 LEU 103 LYS 104 LYS 105 LYS 106 LEU 107 SER 108 ARG 109 VAL 110 VAL 111 ASN 112 ILE 113 LEU 114 LYS 115 GLU 116 ARG 117 ASN 118 ILE 119 PHE 120 SER 121 LYS 122 GLN 123 VAL 124 VAL 125 ASN 126 ASP 127 ILE 128 GLU 129 ARG 130 SER 131 LEU 132 ALA 133 ALA 134 ALA 135 LEU 136 GLU 137 HIS 138 HIS 139 HIS 140 HIS 141 HIS 142 HIS 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 1721.669 _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence ; PSYSPXSPSYSPTSPS ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 SER 3 TYR 4 SER 5 PRO 6 TPO 7 SER 8 PRO 9 SER 10 TYR 11 SER 12 PRO 13 THR 14 SER 15 PRO 16 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_TPO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOTHREONINE _BMRB_code TPO _PDB_code TPO _Standard_residue_derivative . _Molecular_mass 199.099 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG2 CG2 C . 0 . ? OG1 OG1 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 "Baker's yeast" 559292 Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' 'RTT103, YDR289C' $entity_2 "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 $entity_1 'recombinant technology' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-13C; U-15N] Rtt103 CID, 1.2 mM pThr4-CTD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' $entity_2 1.2 mM 'natural abundance' KH2PO4 35 mM 'natural abundance' KCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 16 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 950 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_4D_HCCH_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCH TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_F1-13C/15N-filtered_NOESY-[13C,1H]-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'F1-13C/15N-filtered NOESY-[13C,1H]-HSQC' _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 6.8 . pH pressure 760 . mmHg temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 carbons' ppm 0 na direct . . . 1 water H 1 protons ppm 4.7 na direct . . . 1 urea N 15 nitrogen ppm 75 na direct . . . 1 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-13C NOESY aromatic' '4D HCCH TOCSY' '3D HNCA' 'F1-13C/15N-filtered NOESY-[13C,1H]-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 2 2 ALA HA H 4.019 0.005 1 2 2 2 ALA HB H 1.381 0.005 1 3 2 2 ALA CA C 48.956 0.029 1 4 2 2 ALA CB C 16.784 0.006 1 5 3 3 PHE H H 7.792 0 1 6 3 3 PHE HA H 4.522 0.005 1 7 3 3 PHE HB2 H 2.721 0.006 1 8 3 3 PHE HB3 H 3.02 0.006 1 9 3 3 PHE HD1 H 6.996 0.004 3 10 3 3 PHE HD2 H 6.996 0.004 3 11 3 3 PHE HE1 H 6.992 0 3 12 3 3 PHE HE2 H 6.992 0 3 13 3 3 PHE CA C 55.28 0.016 1 14 3 3 PHE CB C 37.603 0.022 1 15 3 3 PHE CD1 C 129.211 0.037 3 16 3 3 PHE CE1 C 129.163 0 3 17 3 3 PHE N N 120.038 0.013 1 18 4 4 SER H H 7.792 0 1 19 4 4 SER N N 120.051 0 1 20 5 5 SER H H 8.852 0 1 21 5 5 SER HA H 4.083 0.007 1 22 5 5 SER CA C 58.853 0 1 23 5 5 SER N N 122.141 0.031 1 24 6 6 GLU H H 8.659 0.005 1 25 6 6 GLU HA H 3.961 0.005 1 26 6 6 GLU HB2 H 1.808 0.002 1 27 6 6 GLU HB3 H 1.908 0.002 1 28 6 6 GLU HG2 H 2.164 0.008 2 29 6 6 GLU HG3 H 2.164 0.008 2 30 6 6 GLU CA C 57.193 0.045 1 31 6 6 GLU CB C 26.336 0.039 1 32 6 6 GLU CG C 33.617 0.01 1 33 6 6 GLU N N 122.403 0.006 1 34 7 7 GLN H H 7.823 0.003 1 35 7 7 GLN HA H 3.867 0.007 1 36 7 7 GLN HB2 H 1.999 0 1 37 7 7 GLN HB3 H 2.135 0.006 1 38 7 7 GLN HG2 H 2.324 0.001 1 39 7 7 GLN HG3 H 2.148 0 1 40 7 7 GLN HE21 H 6.84 0.002 1 41 7 7 GLN HE22 H 7.382 0.003 1 42 7 7 GLN CA C 56.038 0.03 1 43 7 7 GLN CB C 26.291 0.025 1 44 7 7 GLN CG C 31.64 0.022 1 45 7 7 GLN N N 118.989 0.014 1 46 7 7 GLN NE2 N 111.65 0.015 1 47 8 8 PHE H H 8.031 0 1 48 8 8 PHE HA H 4.409 0.005 1 49 8 8 PHE HB2 H 3.388 0.007 1 50 8 8 PHE HB3 H 3.417 0.004 1 51 8 8 PHE HD1 H 7.456 0.001 3 52 8 8 PHE HD2 H 7.456 0.001 3 53 8 8 PHE HE1 H 7.338 0.004 3 54 8 8 PHE HE2 H 7.338 0.004 3 55 8 8 PHE HZ H 7.104 0.004 1 56 8 8 PHE CA C 56.914 0.023 1 57 8 8 PHE CB C 36.304 0.043 1 58 8 8 PHE CD1 C 128.966 0.071 3 59 8 8 PHE CD2 C 129.037 0 3 60 8 8 PHE CE1 C 128.391 0.016 3 61 8 8 PHE CE2 C 128.375 0 3 62 8 8 PHE CZ C 125.862 0.012 1 63 8 8 PHE N N 119.645 0.001 1 64 9 9 THR H H 8.585 0 1 65 9 9 THR HA H 3.379 0.006 1 66 9 9 THR HB H 4.163 0.007 1 67 9 9 THR HG2 H 1.155 0.008 1 68 9 9 THR CA C 64.746 0.036 1 69 9 9 THR CB C 65.733 0.077 1 70 9 9 THR CG2 C 19.438 0.024 1 71 9 9 THR N N 116.035 0.03 1 72 10 10 THR H H 7.963 0 1 73 10 10 THR HA H 3.749 0.006 1 74 10 10 THR HB H 3.979 0.008 1 75 10 10 THR HG2 H 0.979 0.006 1 76 10 10 THR CA C 64.213 0.029 1 77 10 10 THR CB C 65.731 0.054 1 78 10 10 THR CG2 C 18.87 0.013 1 79 10 10 THR N N 117.277 0.001 1 80 11 11 LYS H H 7.617 0.001 1 81 11 11 LYS HA H 3.575 0.007 1 82 11 11 LYS HB2 H 1.335 0.005 1 83 11 11 LYS HB3 H 1.638 0.007 1 84 11 11 LYS HG2 H 0.714 0 1 85 11 11 LYS HG3 H 0.892 0 1 86 11 11 LYS HD2 H 0.769 0 1 87 11 11 LYS HD3 H 0.982 0.007 1 88 11 11 LYS HE2 H 1.48 0.006 1 89 11 11 LYS HE3 H 1.654 0.007 1 90 11 11 LYS CA C 55.797 0.019 1 91 11 11 LYS CB C 28.323 0.016 1 92 11 11 LYS CG C 21.328 0.007 1 93 11 11 LYS CD C 25.113 0.006 1 94 11 11 LYS CE C 37.944 0.021 1 95 11 11 LYS N N 121.582 0.002 1 96 12 12 LEU H H 7.893 0.002 1 97 12 12 LEU HA H 3.465 0.006 1 98 12 12 LEU HB2 H 1.004 0.006 1 99 12 12 LEU HB3 H 0.537 0.009 1 100 12 12 LEU HG H 0.765 0.007 1 101 12 12 LEU HD1 H 0.206 0.004 2 102 12 12 LEU HD2 H -0.365 0.006 2 103 12 12 LEU CA C 55.354 0.017 1 104 12 12 LEU CB C 37.446 0.016 1 105 12 12 LEU CG C 24.764 0.034 1 106 12 12 LEU CD1 C 20.135 0.016 2 107 12 12 LEU CD2 C 20.641 0.009 2 108 12 12 LEU N N 120.003 0.016 1 109 13 13 ASN H H 8.031 0.003 1 110 13 13 ASN HA H 4.455 0.009 1 111 13 13 ASN HB2 H 2.809 0.009 2 112 13 13 ASN HB3 H 2.809 0.009 2 113 13 13 ASN HD21 H 6.965 0.001 1 114 13 13 ASN HD22 H 7.588 0.006 1 115 13 13 ASN CA C 51.612 0 1 116 13 13 ASN CB C 35.752 0.047 1 117 13 13 ASN N N 114.54 0.006 1 118 13 13 ASN ND2 N 112.932 0.023 1 119 14 14 THR H H 7.285 0.001 1 120 14 14 THR HA H 4.385 0.006 1 121 14 14 THR HB H 4.298 0.007 1 122 14 14 THR HG2 H 1.071 0.006 1 123 14 14 THR CA C 58.097 0.022 1 124 14 14 THR CB C 67.491 0.056 1 125 14 14 THR CG2 C 18.601 0.013 1 126 14 14 THR N N 106.092 0 1 127 15 15 LEU H H 6.765 0.003 1 128 15 15 LEU HA H 3.901 0.001 1 129 15 15 LEU HB2 H 1.134 0.002 1 130 15 15 LEU HB3 H 1.61 0.004 1 131 15 15 LEU HG H 2.151 0.005 1 132 15 15 LEU HD1 H 0.586 0.006 2 133 15 15 LEU HD2 H 0.709 0.006 2 134 15 15 LEU CA C 53.16 0.02 1 135 15 15 LEU CB C 40.336 0.004 1 136 15 15 LEU CG C 23.011 0 1 137 15 15 LEU CD1 C 20.394 0.011 2 138 15 15 LEU CD2 C 23.517 0.028 2 139 15 15 LEU N N 122.424 0.005 1 140 16 16 GLU H H 8.529 0.01 1 141 16 16 GLU HA H 4.408 0.006 1 142 16 16 GLU HB2 H 1.593 0.008 1 143 16 16 GLU HB3 H 1.921 0.003 1 144 16 16 GLU HG2 H 2.077 0.001 1 145 16 16 GLU HG3 H 2.135 0.004 1 146 16 16 GLU CA C 51.303 0.012 1 147 16 16 GLU CB C 30.835 0.055 1 148 16 16 GLU CG C 33.321 0.021 1 149 16 16 GLU N N 120.225 0 1 150 17 17 ASP H H 8.546 0 1 151 17 17 ASP HA H 4.541 0.004 1 152 17 17 ASP HB2 H 2.913 0.008 1 153 17 17 ASP HB3 H 2.354 0.006 1 154 17 17 ASP CA C 49.353 0 1 155 17 17 ASP CB C 35.756 0.028 1 156 17 17 ASP N N 118.153 0 1 157 18 18 SER H H 8.331 0.009 1 158 18 18 SER HA H 4.918 0.002 1 159 18 18 SER HB2 H 3.662 0.005 1 160 18 18 SER HB3 H 4.069 0 1 161 18 18 SER CA C 52.902 0 1 162 18 18 SER CB C 63.368 0 1 163 18 18 SER N N 117.454 0 1 164 19 19 GLN H H 8.553 0.003 1 165 19 19 GLN HA H 3.913 0 1 166 19 19 GLN HG2 H 2.301 0 1 167 19 19 GLN HG3 H 2.239 0 1 168 19 19 GLN HE21 H 7.372 0.001 1 169 19 19 GLN HE22 H 6.835 0 1 170 19 19 GLN CA C 56.361 0 1 171 19 19 GLN CB C 25.554 0 1 172 19 19 GLN CG C 30.471 0.002 1 173 19 19 GLN N N 123.368 0.003 1 174 19 19 GLN NE2 N 110.171 0.006 1 175 20 20 GLU H H 8.992 0.003 1 176 20 20 GLU HA H 3.866 0.005 1 177 20 20 GLU HB2 H 1.759 0.005 1 178 20 20 GLU HB3 H 1.901 0 1 179 20 20 GLU HG2 H 2.115 0.009 1 180 20 20 GLU HG3 H 2.202 0.001 1 181 20 20 GLU CA C 56.912 0.013 1 182 20 20 GLU CB C 26.549 0.02 1 183 20 20 GLU CG C 33.481 0.057 1 184 20 20 GLU N N 119.33 0.007 1 185 21 21 SER H H 7.874 0 1 186 21 21 SER HA H 3.962 0.005 1 187 21 21 SER HB2 H 3.825 0 2 188 21 21 SER HB3 H 3.825 0 2 189 21 21 SER CA C 58.405 0 1 190 21 21 SER N N 114.375 0.005 1 191 22 22 ILE H H 7.474 0 1 192 22 22 ILE HA H 3.527 0.007 1 193 22 22 ILE HB H 1.506 0.008 1 194 22 22 ILE HG12 H 1.805 0 2 195 22 22 ILE HG13 H 0.765 0 2 196 22 22 ILE HG2 H 0.031 0.008 1 197 22 22 ILE HD1 H 0.628 0.007 1 198 22 22 ILE CA C 59.698 0.063 1 199 22 22 ILE CB C 32.733 0.032 1 200 22 22 ILE CG1 C 24.006 0.025 1 201 22 22 ILE CG2 C 15.113 0 1 202 22 22 ILE CD1 C 7.393 0 1 203 22 22 ILE N N 116.275 0 1 204 23 23 SER H H 8.117 0 1 205 23 23 SER N N 113.798 0 1 206 25 25 ALA H H 7.558 0.001 1 207 25 25 ALA HA H 4.164 0.008 1 208 25 25 ALA HB H 1.34 0.005 1 209 25 25 ALA CA C 52.632 0.04 1 210 25 25 ALA CB C 16.166 0.005 1 211 25 25 ALA N N 124.581 0.002 1 212 26 26 SER H H 8.117 0 1 213 26 26 SER N N 113.798 0 1 214 27 27 LYS H H 8.093 0.001 1 215 27 27 LYS HA H 3.849 0.007 1 216 27 27 LYS HB2 H 1.909 0 1 217 27 27 LYS HB3 H 1.94 0 1 218 27 27 LYS HG2 H 1.397 0.005 1 219 27 27 LYS HG3 H 1.599 0.003 1 220 27 27 LYS HD2 H 1.64 0 2 221 27 27 LYS HD3 H 1.64 0 2 222 27 27 LYS HE2 H 2.894 0.003 2 223 27 27 LYS HE3 H 2.894 0.003 2 224 27 27 LYS CA C 57.279 0.006 1 225 27 27 LYS CB C 29.8 0.012 1 226 27 27 LYS CG C 22.635 0.003 1 227 27 27 LYS CD C 26.966 0 1 228 27 27 LYS CE C 39.379 0 1 229 27 27 LYS N N 117.677 0.017 1 230 28 28 TRP H H 7.322 0.005 1 231 28 28 TRP HA H 4.167 0.007 1 232 28 28 TRP HB2 H 3.277 0.005 1 233 28 28 TRP HB3 H 3.441 0.004 1 234 28 28 TRP HD1 H 7.322 0.004 1 235 28 28 TRP HE1 H 10.249 0.001 1 236 28 28 TRP HE3 H 7.453 0.004 1 237 28 28 TRP HZ2 H 7.391 0.001 1 238 28 28 TRP HZ3 H 6.7 0 1 239 28 28 TRP HH2 H 6.76 0 1 240 28 28 TRP CA C 58.724 0.032 1 241 28 28 TRP CB C 25.181 0.027 1 242 28 28 TRP CD1 C 125.273 0.017 1 243 28 28 TRP CE3 C 117.207 0.049 1 244 28 28 TRP CZ2 C 112.256 0 1 245 28 28 TRP CZ3 C 118.049 0 1 246 28 28 TRP CH2 C 120.085 0 1 247 28 28 TRP N N 117.786 0.02 1 248 28 28 TRP NE1 N 131.525 0.002 1 249 29 29 LEU H H 8.252 0 1 250 29 29 LEU HA H 3.457 0.007 1 251 29 29 LEU HB2 H 1.254 0.007 1 252 29 29 LEU HB3 H 1.787 0.009 1 253 29 29 LEU HG H 1.762 0.009 1 254 29 29 LEU HD1 H 0.757 0.004 2 255 29 29 LEU HD2 H 0.65 0.005 2 256 29 29 LEU CA C 54.706 0.004 1 257 29 29 LEU CB C 39.707 0.037 1 258 29 29 LEU CG C 24.315 0.012 1 259 29 29 LEU CD1 C 22.803 0.04 2 260 29 29 LEU CD2 C 22.041 0.032 2 261 29 29 LEU N N 119.803 0 1 262 30 30 LEU H H 8.507 0 1 263 30 30 LEU HA H 3.868 0.004 1 264 30 30 LEU HB2 H 1.4 0 1 265 30 30 LEU HB3 H 1.728 0 1 266 30 30 LEU HG H 1.632 0.005 1 267 30 30 LEU HD1 H 0.657 0.005 2 268 30 30 LEU HD2 H 0.557 0.003 2 269 30 30 LEU CA C 55.208 0.032 1 270 30 30 LEU CB C 39.162 0.02 1 271 30 30 LEU CG C 24.791 0.017 1 272 30 30 LEU CD1 C 23.017 0.031 2 273 30 30 LEU CD2 C 21.198 0.084 2 274 30 30 LEU N N 119.129 0 1 275 31 31 LEU H H 6.994 0.005 1 276 31 31 LEU HA H 4.232 0.007 1 277 31 31 LEU HB2 H 1.393 0.005 1 278 31 31 LEU HB3 H 1.741 0.017 1 279 31 31 LEU HG H 1.868 0.009 1 280 31 31 LEU HD1 H 0.851 0.004 2 281 31 31 LEU HD2 H 0.883 0.007 2 282 31 31 LEU CA C 53.813 0.017 1 283 31 31 LEU CB C 39.103 0.042 1 284 31 31 LEU CG C 23.694 0.035 1 285 31 31 LEU CD1 C 19.679 0.013 2 286 31 31 LEU CD2 C 22.764 0.032 2 287 31 31 LEU N N 115.655 0.005 1 288 32 32 GLN H H 8.061 0.002 1 289 32 32 GLN HA H 4.364 0.006 1 290 32 32 GLN HB2 H 2.045 0.001 1 291 32 32 GLN HB3 H 1.583 0 1 292 32 32 GLN HG2 H 1.879 0.005 1 293 32 32 GLN HG3 H 1.22 0.008 1 294 32 32 GLN HE21 H 5.506 0 1 295 32 32 GLN HE22 H 5.829 0.001 1 296 32 32 GLN CA C 50.427 0.03 1 297 32 32 GLN CB C 22.86 0.033 1 298 32 32 GLN CG C 28.884 0.011 1 299 32 32 GLN N N 117.765 0.002 1 300 32 32 GLN NE2 N 110.265 0.009 1 301 33 33 TYR H H 6.768 0.005 1 302 33 33 TYR HA H 3.442 0.006 1 303 33 33 TYR HB2 H 3.084 0.005 1 304 33 33 TYR HB3 H 2.559 0.006 1 305 33 33 TYR HD1 H 6.912 0.004 3 306 33 33 TYR HD2 H 6.912 0.004 3 307 33 33 TYR HE1 H 6.722 0 3 308 33 33 TYR HE2 H 6.722 0 3 309 33 33 TYR CA C 57.544 0.017 1 310 33 33 TYR CB C 35.169 0.009 1 311 33 33 TYR CD1 C 130.603 0.061 3 312 33 33 TYR CD2 C 130.664 0 3 313 33 33 TYR CE1 C 115.503 0 3 314 33 33 TYR N N 115.868 0.03 1 315 34 34 ARG H H 7.699 0.002 1 316 34 34 ARG HA H 3.641 0.007 1 317 34 34 ARG HB2 H 1.089 0.013 1 318 34 34 ARG HB3 H 1.519 0.004 1 319 34 34 ARG HG2 H 0.847 0 1 320 34 34 ARG HG3 H 1.078 0.005 1 321 34 34 ARG HD2 H 2.79 0.008 1 322 34 34 ARG HD3 H 2.917 0.008 1 323 34 34 ARG CA C 55.511 0.022 1 324 34 34 ARG CB C 26.598 0.075 1 325 34 34 ARG CG C 25.43 0.085 1 326 34 34 ARG CD C 40.394 0.008 1 327 34 34 ARG N N 121.841 0 1 328 35 35 ASP H H 7.685 0 1 329 35 35 ASP HA H 4.856 0.006 1 330 35 35 ASP HB2 H 1.974 0.008 1 331 35 35 ASP HB3 H 2.656 0.005 1 332 35 35 ASP CA C 49.927 0.082 1 333 35 35 ASP CB C 39.843 0.008 1 334 35 35 ASP N N 117.126 0 1 335 36 36 ALA H H 6.99 0 1 336 36 36 ALA HA H 3.413 0.008 1 337 36 36 ALA HB H 0.514 0.007 1 338 36 36 ALA CA C 54.026 0.002 1 339 36 36 ALA CB C 13.375 0.006 1 340 36 36 ALA N N 121.389 0.001 1 341 37 37 PRO HA H 3.944 0.005 1 342 37 37 PRO HB2 H 1.628 0.011 1 343 37 37 PRO HB3 H 2.205 0.006 1 344 37 37 PRO HG2 H 1.913 0.009 1 345 37 37 PRO HG3 H 1.669 0.011 1 346 37 37 PRO HD2 H 3.351 0.006 2 347 37 37 PRO HD3 H 3.351 0.006 2 348 37 37 PRO CA C 63.995 0.043 1 349 37 37 PRO CB C 28.329 0.016 1 350 37 37 PRO CG C 25.594 0.026 1 351 37 37 PRO CD C 47.575 0.036 1 352 38 38 LYS H H 7.021 0.002 1 353 38 38 LYS HA H 3.951 0.009 1 354 38 38 LYS HB2 H 1.645 0.007 2 355 38 38 LYS HB3 H 1.645 0.007 2 356 38 38 LYS HG2 H 1.274 0 1 357 38 38 LYS HG3 H 1.316 0 1 358 38 38 LYS HD2 H 1.523 0.006 2 359 38 38 LYS HD3 H 1.523 0.006 2 360 38 38 LYS HE2 H 2.788 0.012 2 361 38 38 LYS HE3 H 2.788 0.012 2 362 38 38 LYS CA C 55.597 0.025 1 363 38 38 LYS CB C 29.49 0.009 1 364 38 38 LYS CG C 22.236 0.06 1 365 38 38 LYS CD C 26.359 0.022 1 366 38 38 LYS CE C 39.171 0.05 1 367 38 38 LYS N N 118.106 0.014 1 368 39 39 VAL H H 7.747 0.001 1 369 39 39 VAL HA H 3.152 0.005 1 370 39 39 VAL HB H 2.01 0.005 1 371 39 39 VAL HG1 H 0.399 0.006 2 372 39 39 VAL HG2 H 0.778 0.004 2 373 39 39 VAL CA C 63.567 0.021 1 374 39 39 VAL CB C 28.717 0.005 1 375 39 39 VAL CG1 C 19.608 0.019 2 376 39 39 VAL CG2 C 19.703 0.019 2 377 39 39 VAL N N 119.2 0.006 1 378 40 40 ALA H H 7.903 0 1 379 40 40 ALA HA H 3.44 0.008 1 380 40 40 ALA HB H 0.671 0.005 1 381 40 40 ALA CA C 52.779 0.017 1 382 40 40 ALA CB C 14.922 0.008 1 383 40 40 ALA N N 120.022 0 1 384 41 41 GLU H H 7.763 0.001 1 385 41 41 GLU HA H 3.933 0.003 1 386 41 41 GLU HB2 H 2.013 0.004 2 387 41 41 GLU HB3 H 2.013 0.004 2 388 41 41 GLU HG2 H 2.204 0 1 389 41 41 GLU HG3 H 2.165 0 1 390 41 41 GLU CA C 56.68 0.06 1 391 41 41 GLU CB C 26.845 0.022 1 392 41 41 GLU CG C 33.056 0.07 1 393 41 41 GLU N N 117.936 0.003 1 394 42 42 MET H H 8.506 0.002 1 395 42 42 MET HA H 4.142 0.006 1 396 42 42 MET HB2 H 1.859 0 1 397 42 42 MET HB3 H 2.006 0 1 398 42 42 MET HG2 H 2.745 0.007 1 399 42 42 MET HG3 H 2.535 0.006 1 400 42 42 MET HE H 1.982 0 1 401 42 42 MET CA C 56.423 0.022 1 402 42 42 MET CB C 29.839 0.027 1 403 42 42 MET CG C 30.529 0.016 1 404 42 42 MET CE C 14.903 0 1 405 42 42 MET N N 119.205 0.014 1 406 43 43 TRP H H 8.988 0.001 1 407 43 43 TRP HA H 4.064 0.009 1 408 43 43 TRP HB2 H 3.43 0.005 1 409 43 43 TRP HB3 H 3.864 0.005 1 410 43 43 TRP HD1 H 6.972 0.004 1 411 43 43 TRP HE1 H 9.753 0.004 1 412 43 43 TRP HE3 H 7.729 0.011 1 413 43 43 TRP HZ2 H 7.095 0.007 1 414 43 43 TRP HH2 H 6.81 0.006 1 415 43 43 TRP CA C 60.177 0.068 1 416 43 43 TRP CB C 26.185 0.024 1 417 43 43 TRP CD1 C 121.791 0.001 1 418 43 43 TRP CE3 C 118.553 0.042 1 419 43 43 TRP CZ2 C 111.436 0.076 1 420 43 43 TRP CH2 C 121.335 0.008 1 421 43 43 TRP N N 122.578 0 1 422 43 43 TRP NE1 N 130.055 0.023 1 423 44 44 LYS H H 8.619 0.001 1 424 44 44 LYS HA H 3.336 0.007 1 425 44 44 LYS HB2 H 1.7 0.01 1 426 44 44 LYS HB3 H 2.113 0.01 1 427 44 44 LYS HG2 H 1.111 0 1 428 44 44 LYS HG3 H 1.039 0 1 429 44 44 LYS HD2 H 1.515 0 1 430 44 44 LYS HD3 H 1.545 0 1 431 44 44 LYS HE2 H 2.651 0.009 1 432 44 44 LYS HE3 H 2.767 0.003 1 433 44 44 LYS CA C 57.263 0.028 1 434 44 44 LYS CB C 29.065 0.053 1 435 44 44 LYS CG C 21.828 0.024 1 436 44 44 LYS CD C 26.791 0.072 1 437 44 44 LYS CE C 39.109 0.004 1 438 44 44 LYS N N 119.456 0 1 439 45 45 GLU H H 7.871 0 1 440 45 45 GLU HA H 3.637 0.006 1 441 45 45 GLU HB2 H 1.954 0.011 1 442 45 45 GLU HB3 H 2.043 0.006 1 443 45 45 GLU HG2 H 2.099 0.008 1 444 45 45 GLU HG3 H 2.36 0.006 1 445 45 45 GLU CA C 56.996 0.002 1 446 45 45 GLU CB C 26.445 0.026 1 447 45 45 GLU CG C 33.587 0.04 1 448 45 45 GLU N N 116.165 0.001 1 449 46 46 TYR H H 7.748 0.001 1 450 46 46 TYR HA H 3.608 0.006 1 451 46 46 TYR HB2 H 2.862 0.01 2 452 46 46 TYR HB3 H 2.862 0.01 2 453 46 46 TYR HD1 H 6.588 0 3 454 46 46 TYR HD2 H 6.588 0 3 455 46 46 TYR HE1 H 6.364 0 3 456 46 46 TYR HE2 H 6.364 0 3 457 46 46 TYR CA C 59.363 0.024 1 458 46 46 TYR CB C 36.509 0 1 459 46 46 TYR CD1 C 130.065 0.073 3 460 46 46 TYR CD2 C 130.138 0 3 461 46 46 TYR CE1 C 115.048 0.077 3 462 46 46 TYR CE2 C 114.971 0 3 463 46 46 TYR N N 119.219 0.002 1 464 47 47 MET H H 7.875 0.001 1 465 47 47 MET HA H 3.705 0.006 1 466 47 47 MET HB2 H 1.824 0.005 1 467 47 47 MET HB3 H 0.289 0.012 1 468 47 47 MET HG2 H 1.355 0.004 1 469 47 47 MET HG3 H 1.128 0.005 1 470 47 47 MET HE H 1.582 0.011 1 471 47 47 MET CA C 52.297 0.031 1 472 47 47 MET CB C 28.461 0.01 1 473 47 47 MET CG C 28.664 0.054 1 474 47 47 MET CE C 15.758 0 1 475 47 47 MET N N 112.335 0.007 1 476 48 48 LEU H H 7.3 0.005 1 477 48 48 LEU HA H 4.119 0.006 1 478 48 48 LEU HB2 H 1.525 0.001 1 479 48 48 LEU HB3 H 1.416 0.002 1 480 48 48 LEU HG H 1.695 0 1 481 48 48 LEU HD1 H 0.585 0.007 2 482 48 48 LEU HD2 H 0.552 0.007 2 483 48 48 LEU CA C 50.899 0.017 1 484 48 48 LEU CB C 38.302 0.019 1 485 48 48 LEU CG C 23.488 0 1 486 48 48 LEU CD1 C 23.225 0.005 2 487 48 48 LEU CD2 C 20.393 0.012 2 488 48 48 LEU N N 114.458 0.006 1 489 49 49 ARG H H 7.248 0 1 490 49 49 ARG HA H 4.225 0.004 1 491 49 49 ARG HB2 H 1.551 0.009 1 492 49 49 ARG HB3 H 1.849 0.004 1 493 49 49 ARG HG2 H 1.461 0.005 1 494 49 49 ARG HG3 H 1.968 0.009 1 495 49 49 ARG HD2 H 2.793 0.004 1 496 49 49 ARG HD3 H 2.91 0.009 1 497 49 49 ARG CA C 52.801 0.001 1 498 49 49 ARG CB C 27.82 0.056 1 499 49 49 ARG CG C 24.365 0.018 1 500 49 49 ARG CD C 41.122 0.03 1 501 49 49 ARG N N 125.143 0.012 1 502 50 50 PRO HA H 4.365 0.008 1 503 50 50 PRO HB2 H 1.816 0.006 1 504 50 50 PRO HB3 H 2.173 0.005 1 505 50 50 PRO HG2 H 1.873 0.001 1 506 50 50 PRO HG3 H 1.906 0.006 1 507 50 50 PRO HD2 H 3.73 0.008 1 508 50 50 PRO HD3 H 3.978 0.004 1 509 50 50 PRO CA C 61.429 0.049 1 510 50 50 PRO CB C 29.017 0.022 1 511 50 50 PRO CG C 24.64 0.017 1 512 50 50 PRO CD C 48.518 0.052 1 513 51 51 SER H H 7.04 0.001 1 514 51 51 SER HA H 4.113 0.007 1 515 51 51 SER HB2 H 3.614 0.006 1 516 51 51 SER HB3 H 3.946 0.004 1 517 51 51 SER CA C 55.094 0.023 1 518 51 51 SER CB C 60.168 0.029 1 519 51 51 SER N N 107.391 0.005 1 520 52 52 VAL H H 6.741 0.002 1 521 52 52 VAL HA H 3.783 0.008 1 522 52 52 VAL HB H 1.493 0.007 1 523 52 52 VAL HG1 H 0.516 0.007 2 524 52 52 VAL HG2 H 0.286 0.007 2 525 52 52 VAL CA C 59.447 0.023 1 526 52 52 VAL CB C 29.061 0.001 1 527 52 52 VAL CG1 C 18.489 0.013 2 528 52 52 VAL CG2 C 19.218 0.021 2 529 52 52 VAL N N 125.265 0.004 1 530 53 53 ASN H H 8.328 0.001 1 531 53 53 ASN HA H 4.486 0.006 1 532 53 53 ASN HB2 H 2.691 0.005 1 533 53 53 ASN HB3 H 3.137 0.005 1 534 53 53 ASN HD21 H 6.86 0.001 1 535 53 53 ASN HD22 H 7.598 0.001 1 536 53 53 ASN CA C 50.563 0.02 1 537 53 53 ASN CB C 36.292 0.022 1 538 53 53 ASN N N 125.316 0.001 1 539 53 53 ASN ND2 N 113.123 0.005 1 540 54 54 THR H H 8.336 0 1 541 54 54 THR HA H 3.675 0.005 1 542 54 54 THR HB H 3.902 0.006 1 543 54 54 THR HG2 H 1.348 0.003 1 544 54 54 THR CA C 63.693 0.057 1 545 54 54 THR CB C 65.978 0.07 1 546 54 54 THR CG2 C 20.954 0.033 1 547 54 54 THR N N 111.898 0.005 1 548 55 55 ARG H H 7.914 0 1 549 55 55 ARG HA H 3.681 0.006 1 550 55 55 ARG HB2 H 1.733 0.006 2 551 55 55 ARG HB3 H 1.733 0.006 2 552 55 55 ARG HG2 H 1.38 0.011 1 553 55 55 ARG HG3 H 1.557 0.006 1 554 55 55 ARG HD2 H 3.077 0.009 1 555 55 55 ARG HD3 H 3.055 0 1 556 55 55 ARG CA C 56.959 0.011 1 557 55 55 ARG CB C 26.479 0.035 1 558 55 55 ARG CG C 25.273 0.041 1 559 55 55 ARG CD C 40.278 0.025 1 560 55 55 ARG N N 121.191 0.005 1 561 56 56 ARG H H 7.819 0 1 562 56 56 ARG HA H 3.844 0.006 1 563 56 56 ARG HB2 H 1.924 0 2 564 56 56 ARG HB3 H 1.924 0 2 565 56 56 ARG HG2 H 1.507 0 2 566 56 56 ARG HG3 H 1.507 0 2 567 56 56 ARG HD2 H 3.24 0.011 2 568 56 56 ARG HD3 H 3.24 0.011 2 569 56 56 ARG CA C 56.817 0.019 1 570 56 56 ARG CB C 26.149 0.073 1 571 56 56 ARG CG C 25.201 0 1 572 56 56 ARG CD C 40.54 0.021 1 573 56 56 ARG N N 118.441 0.002 1 574 57 57 LYS H H 7.87 0.001 1 575 57 57 LYS HA H 4.077 0 1 576 57 57 LYS HB2 H 1.547 0.002 1 577 57 57 LYS HB3 H 2.037 0.012 1 578 57 57 LYS HG2 H 1.071 0 1 579 57 57 LYS HG3 H 1.494 0 1 580 57 57 LYS HD2 H 1.318 0.004 1 581 57 57 LYS HD3 H 1.614 0 1 582 57 57 LYS HE2 H 2.51 0.004 1 583 57 57 LYS HE3 H 2.907 0.012 1 584 57 57 LYS CA C 57.486 0.006 1 585 57 57 LYS CB C 30.368 0.038 1 586 57 57 LYS CG C 25.043 0.004 1 587 57 57 LYS CD C 26.951 0.02 1 588 57 57 LYS CE C 40.25 0.039 1 589 57 57 LYS N N 119.696 0 1 590 58 58 LEU H H 8.066 0.002 1 591 58 58 LEU HA H 3.789 0.007 1 592 58 58 LEU HB2 H 1.86 0.008 1 593 58 58 LEU HB3 H 1.034 0.013 1 594 58 58 LEU HD1 H 0.692 0.01 2 595 58 58 LEU HD2 H 0.461 0.014 2 596 58 58 LEU CA C 55.665 0.027 1 597 58 58 LEU CB C 37.761 0.074 1 598 58 58 LEU CD1 C 23.208 0.048 2 599 58 58 LEU CD2 C 19.974 0.009 2 600 58 58 LEU N N 121.372 0 1 601 59 59 LEU H H 7.447 0.001 1 602 59 59 LEU HA H 3.803 0.007 1 603 59 59 LEU HB2 H 1.968 0 1 604 59 59 LEU HB3 H 1.149 0.015 1 605 59 59 LEU HG H 1.851 0.006 1 606 59 59 LEU HD1 H 0.551 0.008 2 607 59 59 LEU HD2 H 0.644 0.005 2 608 59 59 LEU CA C 55.386 0.015 1 609 59 59 LEU CB C 36.838 0.02 1 610 59 59 LEU CG C 23.502 0.048 1 611 59 59 LEU CD1 C 22.826 0.003 2 612 59 59 LEU CD2 C 18.773 0.013 2 613 59 59 LEU N N 116.053 0.005 1 614 60 60 GLY H H 8.275 0 1 615 60 60 GLY HA2 H 3.626 0.005 1 616 60 60 GLY HA3 H 4.131 0.009 1 617 60 60 GLY CA C 44.631 0.028 1 618 60 60 GLY N N 106.457 0.003 1 619 61 61 LEU H H 8.499 0.003 1 620 61 61 LEU HA H 4.501 0.009 1 621 61 61 LEU HB2 H 1.372 0.006 1 622 61 61 LEU HB3 H 2.616 0.006 1 623 61 61 LEU HG H 1.65 0.003 1 624 61 61 LEU HD1 H 0.943 0.011 2 625 61 61 LEU HD2 H 1.022 0.009 2 626 61 61 LEU CA C 55.762 0.065 1 627 61 61 LEU CB C 38.431 0.051 1 628 61 61 LEU CG C 24.809 0.012 1 629 61 61 LEU CD1 C 23.62 0.038 2 630 61 61 LEU CD2 C 21.421 0.024 2 631 61 61 LEU N N 127.323 0.006 1 632 62 62 TYR H H 8.447 0.003 1 633 62 62 TYR HA H 4.358 0.008 1 634 62 62 TYR HB2 H 3.13 0.005 1 635 62 62 TYR HB3 H 2.36 0 1 636 62 62 TYR HD1 H 6.624 0.001 3 637 62 62 TYR HD2 H 6.624 0.001 3 638 62 62 TYR HE1 H 6.703 0.002 3 639 62 62 TYR HE2 H 6.703 0.002 3 640 62 62 TYR CA C 54.415 0.049 1 641 62 62 TYR CB C 32.742 0.005 1 642 62 62 TYR CD1 C 127.206 0 3 643 62 62 TYR CE1 C 118.049 0 3 644 62 62 TYR N N 120.907 0.002 1 645 63 63 LEU H H 8.499 0.011 1 646 63 63 LEU HA H 3.941 0.004 1 647 63 63 LEU HB2 H 2.044 0.002 1 648 63 63 LEU HB3 H 1.405 0.018 1 649 63 63 LEU HG H 1.332 0.001 1 650 63 63 LEU HD1 H 0.94 0.005 2 651 63 63 LEU HD2 H 0.881 0.007 2 652 63 63 LEU CA C 55.466 0.009 1 653 63 63 LEU CB C 38.696 0.087 1 654 63 63 LEU CG C 24.496 0 1 655 63 63 LEU CD1 C 24.037 0.013 2 656 63 63 LEU CD2 C 21.588 0.023 2 657 63 63 LEU N N 118.939 0 1 658 64 64 MET H H 7.33 0.002 1 659 64 64 MET HA H 2.684 0.005 1 660 64 64 MET HB2 H 0.76 0 1 661 64 64 MET HB3 H 0.597 0.011 1 662 64 64 MET HG2 H 1.962 0.004 1 663 64 64 MET HG3 H 1.022 0.006 1 664 64 64 MET HE H 1.801 0.001 1 665 64 64 MET CA C 57.407 0.019 1 666 64 64 MET CB C 28.539 0.013 1 667 64 64 MET CG C 28.36 0.019 1 668 64 64 MET CE C 14.069 0 1 669 64 64 MET N N 117.762 0.01 1 670 65 65 ASN H H 8.281 0.005 1 671 65 65 ASN HA H 3.868 0.006 1 672 65 65 ASN HB2 H 2.434 0.007 1 673 65 65 ASN HB3 H 3.282 0.003 1 674 65 65 ASN CA C 54.234 0.056 1 675 65 65 ASN CB C 38.109 0.024 1 676 65 65 ASN N N 115.369 0.004 1 677 66 66 HIS H H 8.432 0.008 1 678 66 66 HIS HA H 3.543 0.008 1 679 66 66 HIS HB2 H 3.002 0.006 1 680 66 66 HIS HB3 H 3.098 0.006 1 681 66 66 HIS HD2 H 6.901 0 1 682 66 66 HIS HE1 H 7.707 0 1 683 66 66 HIS CA C 58.752 0.076 1 684 66 66 HIS CB C 28.827 0.029 1 685 66 66 HIS CD2 C 113.971 0 1 686 66 66 HIS CE1 C 135.158 0 1 687 66 66 HIS N N 120.137 0.002 1 688 67 67 VAL H H 8.152 0 1 689 67 67 VAL HA H 3.374 0.006 1 690 67 67 VAL HB H 1.591 0.007 1 691 67 67 VAL HG1 H 0.047 0.006 2 692 67 67 VAL HG2 H 0.749 0.007 2 693 67 67 VAL CA C 63.293 0.04 1 694 67 67 VAL CB C 28.709 0.012 1 695 67 67 VAL CG1 C 17.877 0.001 2 696 67 67 VAL CG2 C 21.605 0.001 2 697 67 67 VAL N N 116.003 0.003 1 698 68 68 VAL H H 8.266 0 1 699 68 68 VAL HA H 3.565 0.006 1 700 68 68 VAL HB H 1.599 0.006 1 701 68 68 VAL HG1 H 0.701 0.005 2 702 68 68 VAL HG2 H 0.617 0.006 2 703 68 68 VAL CA C 63.232 0.014 1 704 68 68 VAL CB C 27.99 0 1 705 68 68 VAL CG1 C 18.084 0.02 2 706 68 68 VAL CG2 C 20.28 0.025 2 707 68 68 VAL N N 113.098 0.002 1 708 69 69 GLN H H 7.332 0.003 1 709 69 69 GLN HA H 3.764 0.007 1 710 69 69 GLN HB2 H 1.635 0 1 711 69 69 GLN HB3 H 1.948 0.011 1 712 69 69 GLN HG2 H 1.364 0 1 713 69 69 GLN HG3 H 2.679 0 1 714 69 69 GLN CA C 58.515 0.029 1 715 69 69 GLN CB C 26.498 0.006 1 716 69 69 GLN CG C 32.939 0 1 717 69 69 GLN N N 119.057 0.013 1 718 70 70 GLN HA H 3.944 0.005 1 719 70 70 GLN HB2 H 2.001 0 1 720 70 70 GLN HB3 H 1.718 0 1 721 70 70 GLN HG2 H 2.327 0.008 11 722 70 70 GLN HG3 H 1.95 0.005 1 723 70 70 GLN HE21 H 7.279 0.007 1 724 70 70 GLN HE22 H 6.596 0.007 1 725 70 70 GLN CA C 56.411 0 1 726 70 70 GLN CB C 26.723 0.031 1 727 70 70 GLN CG C 32.465 0.039 1 728 70 70 GLN NE2 N 110.966 0.003 1 729 71 71 ALA H H 8.848 0 1 730 71 71 ALA HA H 3.733 0.005 1 731 71 71 ALA HB H 1.587 0.004 1 732 71 71 ALA CA C 52.802 0.002 1 733 71 71 ALA CB C 15.768 0.001 1 734 71 71 ALA N N 120.777 0 1 735 72 72 LYS H H 7.461 0.002 1 736 72 72 LYS HA H 3.933 0.006 1 737 72 72 LYS HB2 H 1.7 0.004 1 738 72 72 LYS HB3 H 1.954 0.009 1 739 72 72 LYS HG2 H 1.345 0.001 2 740 72 72 LYS HG3 H 1.345 0.001 2 741 72 72 LYS HD2 H 1.583 0.006 2 742 72 72 LYS HD3 H 1.583 0.006 2 743 72 72 LYS HE2 H 2.975 0.004 2 744 72 72 LYS HE3 H 2.975 0.004 2 745 72 72 LYS CA C 56.759 0.011 1 746 72 72 LYS CB C 29.44 0.003 1 747 72 72 LYS CD C 27.495 0.003 1 748 72 72 LYS CE C 39.74 0.03 1 749 72 72 LYS N N 118.896 0.014 1 750 73 73 GLY H H 7.666 0 1 751 73 73 GLY HA2 H 3.507 0.007 1 752 73 73 GLY HA3 H 3.784 0.001 1 753 73 73 GLY CA C 44.325 0.008 1 754 73 73 GLY N N 106.67 0 1 755 74 74 GLN H H 7.697 0 1 756 74 74 GLN HA H 4.179 0.002 1 757 74 74 GLN HB2 H 1.593 0.002 2 758 74 74 GLN HB3 H 1.593 0.002 2 759 74 74 GLN HG2 H 2.313 0 2 760 74 74 GLN HG3 H 2.229 0 1 761 74 74 GLN HE21 H 7.205 0 1 762 74 74 GLN HE22 H 6.626 0.002 1 763 74 74 GLN CA C 52.801 0.007 1 764 74 74 GLN CB C 26.89 0 1 765 74 74 GLN CG C 31.898 0.044 1 766 74 74 GLN N N 116.997 0 1 767 74 74 GLN NE2 N 110.517 0.004 1 768 75 75 LYS H H 7.635 0.004 1 769 75 75 LYS HA H 3.798 0.006 1 770 75 75 LYS HB2 H 1.821 0 1 771 75 75 LYS HB3 H 1.973 0 1 772 75 75 LYS HG2 H 1.238 0 1 773 75 75 LYS HG3 H 1.203 0 1 774 75 75 LYS HD2 H 1.581 0 2 775 75 75 LYS HD3 H 1.581 0 2 776 75 75 LYS HE2 H 2.879 0.005 1 777 75 75 LYS HE3 H 2.879 0.005 1 778 75 75 LYS CA C 54.928 0.071 1 779 75 75 LYS CB C 26.061 0 1 780 75 75 LYS CG C 22.36 0.035 1 781 75 75 LYS CD C 26.654 0 1 782 75 75 LYS CE C 39.466 0.016 1 783 75 75 LYS N N 115.851 0.008 1 784 76 76 ILE H H 8.517 0 1 785 76 76 ILE HA H 4.258 0.01 1 786 76 76 ILE HB H 1.772 0.008 1 787 76 76 ILE HG12 H 1.366 0.002 1 788 76 76 ILE HG13 H 0.737 0 1 789 76 76 ILE HG2 H 0.951 0.005 1 790 76 76 ILE HD1 H 0.68 0.005 1 791 76 76 ILE CA C 57.133 0.002 1 792 76 76 ILE CB C 34.943 0.022 1 793 76 76 ILE CG1 C 24.03 0.034 1 794 76 76 ILE CG2 C 16.328 0.003 1 795 76 76 ILE CD1 C 11.031 0.005 1 796 76 76 ILE N N 121.261 0 1 797 77 77 ILE H H 7.755 0.003 1 798 77 77 ILE HA H 4.048 0.009 1 799 77 77 ILE HB H 1.83 0.005 1 800 77 77 ILE HG12 H 1.178 0 1 801 77 77 ILE HG13 H 1.256 0 1 802 77 77 ILE HG2 H 0.815 0.005 1 803 77 77 ILE HD1 H 0.761 0.005 1 804 77 77 ILE CA C 60.099 0 1 805 77 77 ILE CB C 36.023 0.005 1 806 77 77 ILE CG1 C 24.61 0.021 1 807 77 77 ILE CG2 C 15.054 0.007 1 808 77 77 ILE CD1 C 10.796 0.014 1 809 77 77 ILE N N 123.348 0.001 1 810 78 78 GLN HA H 4.021 0.005 1 811 78 78 GLN HB2 H 1.569 0 1 812 78 78 GLN HB3 H 1.758 0 1 813 78 78 GLN HG2 H 2.392 0.007 1 814 78 78 GLN HG3 H 2.579 0.004 1 815 78 78 GLN HE21 H 6.883 0.003 1 816 78 78 GLN HE22 H 7.598 0.006 1 817 78 78 GLN CA C 57.657 0.02 1 818 78 78 GLN CB C 25.66 0.032 1 819 78 78 GLN CG C 31.972 0.034 1 820 78 78 GLN NE2 N 110.745 0.008 1 821 79 79 PHE HA H 4.32 0.005 1 822 79 79 PHE HB2 H 2.929 0.014 1 823 79 79 PHE HB3 H 2.72 0.003 1 824 79 79 PHE HD1 H 7.111 0 3 825 79 79 PHE HD2 H 7.111 0 3 826 79 79 PHE HE1 H 7.044 0 3 827 79 79 PHE HE2 H 7.044 0 3 828 79 79 PHE HZ H 6.889 0 1 829 79 79 PHE CA C 60.192 0.012 1 830 79 79 PHE CB C 36.863 0.061 1 831 79 79 PHE CD1 C 128.563 0 3 832 79 79 PHE CE1 C 127.662 0 3 833 79 79 PHE CZ C 125.445 0 1 834 80 80 GLN HA H 3.953 0.006 1 835 80 80 GLN HB2 H 2.242 0 1 836 80 80 GLN HB3 H 2.301 0 1 837 80 80 GLN HG2 H 2.276 0.008 1 838 80 80 GLN HG3 H 2.317 0.005 1 839 80 80 GLN HE21 H 6.838 0 1 840 80 80 GLN HE22 H 7.653 0 1 841 80 80 GLN CA C 57.425 0 1 842 80 80 GLN CB C 26.443 0.019 1 843 80 80 GLN CG C 32.301 0.034 1 844 80 80 GLN NE2 N 110.672 0.003 1 845 81 81 ASP H H 7.96 0.009 1 846 81 81 ASP HA H 4.34 0.011 1 847 81 81 ASP HB2 H 2.547 0.006 2 848 81 81 ASP HB3 H 2.547 0.006 2 849 81 81 ASP CA C 54.416 0.017 1 850 81 81 ASP CB C 38.434 0.005 1 851 81 81 ASP N N 118.234 0.001 1 852 82 82 SER H H 8.06 0.003 1 853 82 82 SER HA H 4.083 0 1 854 82 82 SER HB2 H 3.43 0 1 855 82 82 SER HB3 H 3.386 0 1 856 82 82 SER CA C 59.946 0.08 1 857 82 82 SER N N 113.777 0.034 1 858 83 83 PHE H H 8.387 0.001 1 859 83 83 PHE HA H 4.25 0.006 1 860 83 83 PHE HB2 H 2.674 0.01 1 861 83 83 PHE HB3 H 3.14 0.008 1 862 83 83 PHE HD1 H 6.872 0.005 3 863 83 83 PHE HD2 H 6.872 0.005 3 864 83 83 PHE HE1 H 6.497 0.004 3 865 83 83 PHE HE2 H 6.497 0.004 3 866 83 83 PHE HZ H 6.426 0.01 1 867 83 83 PHE CA C 59.73 0.002 1 868 83 83 PHE CB C 35.332 0.017 1 869 83 83 PHE CD1 C 128.96 0.043 3 870 83 83 PHE CD2 C 129.003 0 3 871 83 83 PHE CE1 C 127.657 0.044 3 872 83 83 PHE CE2 C 127.701 0 3 873 83 83 PHE CZ C 124.783 0.011 1 874 83 83 PHE N N 117.961 0.002 1 875 84 84 GLY H H 7.973 0.001 1 876 84 84 GLY HA2 H 2.91 0.004 1 877 84 84 GLY HA3 H 3.877 0.008 1 878 84 84 GLY CA C 44.824 0.01 1 879 84 84 GLY N N 107.8 0.002 1 880 85 85 LYS H H 7.023 0.003 1 881 85 85 LYS HA H 4.02 0.005 1 882 85 85 LYS HB2 H 1.797 0 1 883 85 85 LYS HB3 H 1.851 0 1 884 85 85 LYS HG2 H 1.392 0.004 1 885 85 85 LYS HG3 H 1.558 0.002 1 886 85 85 LYS HD2 H 1.585 0 2 887 85 85 LYS HD3 H 1.585 0 2 888 85 85 LYS HE2 H 2.845 0.005 2 889 85 85 LYS HE3 H 2.845 0.005 2 890 85 85 LYS CA C 55.877 0.063 1 891 85 85 LYS CB C 30.677 0.01 1 892 85 85 LYS CG C 22.864 0.079 1 893 85 85 LYS CD C 26.437 0 1 894 85 85 LYS CE C 39.396 0.021 1 895 85 85 LYS N N 116.541 0.002 1 896 86 86 VAL H H 6.793 0.002 1 897 86 86 VAL HA H 4.925 0.005 1 898 86 86 VAL HB H 2.468 0.006 1 899 86 86 VAL HG1 H 0.865 0.004 2 900 86 86 VAL HG2 H 1.22 0.005 2 901 86 86 VAL CA C 57.667 0.02 1 902 86 86 VAL CB C 30.644 0.027 1 903 86 86 VAL CG1 C 18.93 0.001 2 904 86 86 VAL CG2 C 16.058 0.012 2 905 86 86 VAL N N 105.149 0.005 1 906 87 87 ALA H H 7.476 0.001 1 907 87 87 ALA HA H 3.86 0.005 1 908 87 87 ALA HB H 1.04 0.007 1 909 87 87 ALA CA C 54.054 0.006 1 910 87 87 ALA CB C 15.717 0.01 1 911 87 87 ALA N N 122.79 0.001 1 912 88 88 ALA H H 9.256 0.001 1 913 88 88 ALA HA H 3.692 0.006 1 914 88 88 ALA HB H 1.161 0.007 1 915 88 88 ALA CA C 54.145 0.001 1 916 88 88 ALA CB C 14.435 0.009 1 917 88 88 ALA N N 119.119 0.002 1 918 89 89 GLU H H 8.67 0.001 1 919 89 89 GLU HA H 3.834 0 1 920 89 89 GLU HB2 H 1.8 0.005 1 921 89 89 GLU HB3 H 1.976 0 1 922 89 89 GLU HG2 H 1.9 0 1 923 89 89 GLU HG3 H 2.106 0.001 1 924 89 89 GLU CA C 56.141 0 1 925 89 89 GLU CB C 26.793 0.01 1 926 89 89 GLU CG C 32.886 0.019 1 927 89 89 GLU N N 119.422 0.001 1 928 90 90 VAL H H 7.593 0.001 1 929 90 90 VAL HA H 3.346 0.007 1 930 90 90 VAL HB H 1.943 0.005 1 931 90 90 VAL HG1 H 0.315 0.008 2 932 90 90 VAL HG2 H 0.902 0.006 2 933 90 90 VAL CA C 63.893 0.033 1 934 90 90 VAL CB C 29.305 0.019 1 935 90 90 VAL CG1 C 19.511 0.026 2 936 90 90 VAL CG2 C 20.847 0.031 2 937 90 90 VAL N N 115.885 0.005 1 938 91 91 LEU H H 8.93 0.004 1 939 91 91 LEU HA H 3.729 0.009 1 940 91 91 LEU HB2 H 1.172 0.006 1 941 91 91 LEU HB3 H 1.795 0.002 1 942 91 91 LEU HG H 1.821 0.009 1 943 91 91 LEU HD1 H 0.72 0.005 2 944 91 91 LEU HD2 H 0.808 0.001 2 945 91 91 LEU CA C 55.947 0.015 1 946 91 91 LEU CB C 36.826 0.013 1 947 91 91 LEU CG C 26.605 0.016 1 948 91 91 LEU CD1 C 21.697 0.006 2 949 91 91 LEU CD2 C 22.087 0.019 2 950 91 91 LEU N N 118.298 0.002 1 951 92 92 GLY H H 7.982 0.002 1 952 92 92 GLY HA2 H 3.426 0.009 1 953 92 92 GLY HA3 H 3.758 0.007 1 954 92 92 GLY CA C 44.535 0.024 1 955 92 92 GLY N N 103.42 0.001 1 956 93 93 ARG H H 7.154 0.003 1 957 93 93 ARG HA H 4.005 0.006 1 958 93 93 ARG HB2 H 1.712 0.007 2 959 93 93 ARG HB3 H 1.712 0.007 2 960 93 93 ARG HG2 H 1.538 0 2 961 93 93 ARG HG3 H 1.538 0 2 962 93 93 ARG HD2 H 3.048 0.007 2 963 93 93 ARG HD3 H 3.018 0 2 964 93 93 ARG CA C 55.493 0.042 1 965 93 93 ARG CB C 26.556 0.036 1 966 93 93 ARG CG C 23.946 0.08 1 967 93 93 ARG CD C 39.246 0.033 1 968 93 93 ARG N N 120.168 0.001 1 969 94 94 ILE H H 8.327 0.003 1 970 94 94 ILE HA H 3.697 0.007 1 971 94 94 ILE HB H 0.994 0.01 1 972 94 94 ILE HG12 H 0.616 0 1 973 94 94 ILE HG13 H 1.404 0 1 974 94 94 ILE HG2 H 0.525 0.008 1 975 94 94 ILE HD1 H 0.425 0.004 1 976 94 94 ILE CA C 61.962 0.059 1 977 94 94 ILE CB C 32.858 0.008 1 978 94 94 ILE CG1 C 22.331 0.017 1 979 94 94 ILE CG2 C 15.064 0.024 1 980 94 94 ILE CD1 C 11.235 0.025 1 981 94 94 ILE N N 113.939 0.002 1 982 95 95 ASN H H 7.541 0.002 1 983 95 95 ASN HA H 3.942 0.005 1 984 95 95 ASN HB2 H 2.583 0.005 2 985 95 95 ASN HB3 H 2.583 0.005 2 986 95 95 ASN HD21 H 7.534 0.009 1 987 95 95 ASN HD22 H 6.661 0.002 1 988 95 95 ASN CA C 54.213 0.045 1 989 95 95 ASN CB C 36.985 0.04 1 990 95 95 ASN N N 117.991 0.001 1 991 95 95 ASN ND2 N 113.847 0.015 1 992 96 96 GLN H H 6.822 0.006 1 993 96 96 GLN HA H 3.963 0.006 1 994 96 96 GLN HB2 H 2.069 0.013 1 995 96 96 GLN HB3 H 2.083 0.004 1 996 96 96 GLN HG2 H 2.29 0.008 1 997 96 96 GLN HG3 H 2.48 0.004 1 998 96 96 GLN HE21 H 7.329 0 1 999 96 96 GLN HE22 H 6.724 0.001 1 1000 96 96 GLN CA C 54.95 0.004 1 1001 96 96 GLN CB C 26.144 0.021 1 1002 96 96 GLN CG C 31.253 0.005 1 1003 96 96 GLN N N 111.927 0.008 1 1004 96 96 GLN NE2 N 112.088 0.005 1 1005 97 97 GLU H H 7.102 0 1 1006 97 97 GLU HA H 4.113 0.005 1 1007 97 97 GLU HB2 H 1.893 0 1 1008 97 97 GLU HB3 H 1.931 0.005 1 1009 97 97 GLU HG2 H 2.118 0.016 1 1010 97 97 GLU HG3 H 2.193 0.002 1 1011 97 97 GLU CA C 54.033 0 1 1012 97 97 GLU CB C 28.353 0.011 1 1013 97 97 GLU CG C 33.299 0.015 1 1014 97 97 GLU N N 116.723 0.003 1 1015 98 98 PHE H H 7.845 0.001 1 1016 98 98 PHE HA H 4.812 0.008 1 1017 98 98 PHE HB2 H 3.041 0.012 1 1018 98 98 PHE HB3 H 3.225 0.003 1 1019 98 98 PHE HD1 H 6.805 0.003 3 1020 98 98 PHE HD2 H 6.805 0.003 3 1021 98 98 PHE HE1 H 6.98 0.005 3 1022 98 98 PHE HE2 H 6.98 0.005 3 1023 98 98 PHE HZ H 6.554 0.001 1 1024 98 98 PHE CA C 49.814 0.049 1 1025 98 98 PHE CB C 35.129 0.032 1 1026 98 98 PHE CD1 C 127.06 0.042 3 1027 98 98 PHE CE1 C 127.957 0 3 1028 98 98 PHE CZ C 124.826 0.019 1 1029 98 98 PHE N N 120.572 0.003 1 1030 99 99 PRO HA H 4.684 0.014 1 1031 99 99 PRO HB2 H 2.173 0.009 1 1032 99 99 PRO HB3 H 2.367 0.006 1 1033 99 99 PRO HG2 H 2.086 0.005 1 1034 99 99 PRO HG3 H 1.889 0.003 1 1035 99 99 PRO HD2 H 3.34 0.005 1 1036 99 99 PRO HD3 H 3.985 0.006 1 1037 99 99 PRO CA C 58.992 0.012 1 1038 99 99 PRO CB C 29.77 0.016 1 1039 99 99 PRO CG C 24.74 0.013 1 1040 99 99 PRO CD C 47.783 0.078 1 1041 100 100 ARG H H 8.901 0.004 1 1042 100 100 ARG HA H 3.715 0.005 1 1043 100 100 ARG HB2 H 1.898 0.005 1 1044 100 100 ARG HB3 H 1.784 0.009 1 1045 100 100 ARG HG2 H 1.691 0 1 1046 100 100 ARG HG3 H 1.529 0.002 1 1047 100 100 ARG HD2 H 3.13 0.006 2 1048 100 100 ARG HD3 H 3.13 0.006 2 1049 100 100 ARG CA C 58.086 0.031 1 1050 100 100 ARG CB C 27.672 0.031 1 1051 100 100 ARG CG C 24.261 0 1 1052 100 100 ARG CD C 40.524 0.009 1 1053 100 100 ARG N N 120.946 0.006 1 1054 101 101 ASP H H 9.046 0.001 1 1055 101 101 ASP HA H 4.245 0.008 1 1056 101 101 ASP HB2 H 2.463 0.002 1 1057 101 101 ASP HB3 H 2.576 0.003 1 1058 101 101 ASP CA C 54.339 0.041 1 1059 101 101 ASP CB C 36.582 0.025 1 1060 101 101 ASP N N 116.149 0.023 1 1061 102 102 LEU H H 7.187 0.002 1 1062 102 102 LEU HA H 3.985 0.008 1 1063 102 102 LEU HB2 H 0.736 0.004 1 1064 102 102 LEU HB3 H 1.052 0.007 1 1065 102 102 LEU HG H 1.333 0.004 1 1066 102 102 LEU HD1 H 0.317 0.01 2 1067 102 102 LEU HD2 H 0.346 0.008 2 1068 102 102 LEU CA C 54.598 0.009 1 1069 102 102 LEU CB C 37.395 0.06 1 1070 102 102 LEU CG C 25.67 0.02 1 1071 102 102 LEU CD1 C 20.954 0.007 2 1072 102 102 LEU CD2 C 21.787 0.017 2 1073 102 102 LEU N N 120.38 0.021 1 1074 103 103 LYS H H 8.587 0.006 1 1075 103 103 LYS HA H 4.029 0.007 1 1076 103 103 LYS HB2 H 1.938 0.012 2 1077 103 103 LYS HB3 H 1.938 0.012 2 1078 103 103 LYS HG2 H 1.57 0 2 1079 103 103 LYS HG3 H 1.57 0 2 1080 103 103 LYS HD2 H 1.596 0 2 1081 103 103 LYS HD3 H 1.596 0 2 1082 103 103 LYS HE2 H 2.982 0 2 1083 103 103 LYS HE3 H 2.982 0 2 1084 103 103 LYS CA C 58.619 0.01 1 1085 103 103 LYS CB C 30.674 0 1 1086 103 103 LYS CG C 23.145 0 1 1087 103 103 LYS CD C 27.511 0 1 1088 103 103 LYS CE C 39.657 0 1 1089 103 103 LYS N N 122.301 0.001 1 1090 104 104 LYS H H 7.451 0.002 1 1091 104 104 LYS HA H 4.064 0.007 1 1092 104 104 LYS HB2 H 1.842 0.006 2 1093 104 104 LYS HB3 H 1.842 0.006 2 1094 104 104 LYS HG2 H 1.383 0.007 1 1095 104 104 LYS HG3 H 1.546 0.006 1 1096 104 104 LYS HD2 H 1.625 0.005 2 1097 104 104 LYS HD3 H 1.625 0.005 2 1098 104 104 LYS HE2 H 2.869 0.001 2 1099 104 104 LYS HE3 H 2.869 0.001 2 1100 104 104 LYS CA C 56.746 0.005 1 1101 104 104 LYS CB C 29.477 0.012 1 1102 104 104 LYS CG C 22.469 0.069 1 1103 104 104 LYS CD C 26.573 0.026 1 1104 104 104 LYS CE C 39.281 0.021 1 1105 104 104 LYS N N 117.498 0.001 1 1106 105 105 LYS H H 7.001 0.001 1 1107 105 105 LYS HA H 4.096 0.01 1 1108 105 105 LYS HB2 H 1.926 0.004 2 1109 105 105 LYS HB3 H 1.926 0.004 2 1110 105 105 LYS HG2 H 1.493 0.001 1 1111 105 105 LYS HG3 H 1.605 0 1 1112 105 105 LYS HD2 H 1.503 0 1 1113 105 105 LYS HD3 H 1.785 0 1 1114 105 105 LYS HE2 H 2.886 0 2 1115 105 105 LYS HE3 H 2.886 0 2 1116 105 105 LYS CA C 56.768 0.054 1 1117 105 105 LYS CB C 29.944 0.027 1 1118 105 105 LYS CG C 23.509 0 1 1119 105 105 LYS CD C 26.651 0.029 1 1120 105 105 LYS CE C 39.365 0 1 1121 105 105 LYS N N 119.242 0.002 1 1122 106 106 LEU H H 8.21 0.001 1 1123 106 106 LEU HA H 3.912 0 1 1124 106 106 LEU HB2 H 2.141 0.007 1 1125 106 106 LEU HB3 H 1.611 0 1 1126 106 106 LEU HG H 1.494 0.003 1 1127 106 106 LEU HD1 H 0.769 0.005 2 1128 106 106 LEU HD2 H 0.762 0.004 2 1129 106 106 LEU CA C 56.645 0 1 1130 106 106 LEU CB C 38.758 0.084 1 1131 106 106 LEU CG C 25.114 0.031 1 1132 106 106 LEU CD1 C 24.462 0.025 2 1133 106 106 LEU CD2 C 22.852 0.043 2 1134 106 106 LEU N N 121.698 0.006 1 1135 107 107 SER H H 8.539 0.001 1 1136 107 107 SER HA H 3.856 0.01 1 1137 107 107 SER HB2 H 3.886 0 1 1138 107 107 SER HB3 H 3.886 0 1 1139 107 107 SER CA C 59.703 0.051 1 1140 107 107 SER CB C 59.815 0 1 1141 107 107 SER N N 115.279 0 1 1142 108 108 ARG H H 7.546 0.003 1 1143 108 108 ARG HA H 4.067 0.004 1 1144 108 108 ARG HB2 H 2.003 0.003 1 1145 108 108 ARG HB3 H 1.91 0 1 1146 108 108 ARG HG2 H 1.613 0 2 1147 108 108 ARG HG3 H 1.613 0 2 1148 108 108 ARG HD2 H 3.056 0.006 1 1149 108 108 ARG HD3 H 3.202 0.006 1 1150 108 108 ARG CA C 56.557 0.059 1 1151 108 108 ARG CB C 26.563 0.007 1 1152 108 108 ARG CG C 24.214 0 1 1153 108 108 ARG CD C 40.491 0.029 1 1154 108 108 ARG N N 120.892 0.024 1 1155 109 109 VAL H H 7.597 0.002 1 1156 109 109 VAL HA H 3.379 0.008 1 1157 109 109 VAL HB H 2.388 0.006 1 1158 109 109 VAL HG1 H 1.19 0.004 2 1159 109 109 VAL HG2 H 0.876 0.005 2 1160 109 109 VAL CA C 64.711 0.021 1 1161 109 109 VAL CB C 28.748 0.026 1 1162 109 109 VAL CG1 C 20.79 0.004 2 1163 109 109 VAL CG2 C 18.172 0.004 2 1164 109 109 VAL N N 118.093 0.006 1 1165 110 110 VAL H H 8.203 0.005 1 1166 110 110 VAL HA H 3.295 0 1 1167 110 110 VAL HB H 2.087 0 1 1168 110 110 VAL HG1 H 0.884 0 2 1169 110 110 VAL HG2 H 0.774 0 2 1170 110 110 VAL CA C 65.257 0 1 1171 110 110 VAL CB C 28.471 0.011 1 1172 110 110 VAL CG1 C 21.497 0.008 2 1173 110 110 VAL CG2 C 18.324 0.02 2 1174 110 110 VAL N N 118.231 0.008 1 1175 111 111 ASN H H 8.213 0.001 1 1176 111 111 ASN HA H 4.301 0.008 1 1177 111 111 ASN HB2 H 2.712 0.008 1 1178 111 111 ASN HB3 H 2.828 0.002 1 1179 111 111 ASN HD21 H 6.836 0.002 1 1180 111 111 ASN HD22 H 7.365 0.005 1 1181 111 111 ASN CA C 54.007 0.014 1 1182 111 111 ASN CB C 35.487 0.043 1 1183 111 111 ASN N N 117.448 0.024 1 1184 111 111 ASN ND2 N 112.411 0.002 1 1185 112 112 ILE H H 8.065 0.001 1 1186 112 112 ILE HA H 3.606 0.009 1 1187 112 112 ILE HB H 1.775 0.009 1 1188 112 112 ILE HG12 H 1.544 0 1 1189 112 112 ILE HG13 H 0.871 0 1 1190 112 112 ILE HG2 H 0.591 0.009 1 1191 112 112 ILE HD1 H 0.569 0.013 1 1192 112 112 ILE CA C 61.874 0.029 1 1193 112 112 ILE CB C 35.124 0.037 1 1194 112 112 ILE CG1 C 26.014 0.002 1 1195 112 112 ILE CG2 C 14.788 0.019 1 1196 112 112 ILE CD1 C 13.015 0.024 1 1197 112 112 ILE N N 122.354 0.003 1 1198 113 113 LEU H H 8.218 0.003 1 1199 113 113 LEU HA H 3.563 0.006 1 1200 113 113 LEU HB2 H 0.909 0.006 1 1201 113 113 LEU HB3 H 2.014 0.009 1 1202 113 113 LEU HG H 2.034 0.007 1 1203 113 113 LEU HD1 H 0.556 0.006 2 1204 113 113 LEU HD2 H 0.679 0.002 2 1205 113 113 LEU CA C 55.118 0.025 1 1206 113 113 LEU CB C 38.821 0.033 1 1207 113 113 LEU CG C 23.178 0.02 1 1208 113 113 LEU CD1 C 20.814 0.009 2 1209 113 113 LEU CD2 C 23.063 0 2 1210 113 113 LEU N N 119.32 0.006 1 1211 114 114 LYS H H 8.335 0.001 1 1212 114 114 LYS HA H 3.926 0.006 1 1213 114 114 LYS HB2 H 1.735 0.011 1 1214 114 114 LYS HB3 H 1.934 0.003 1 1215 114 114 LYS HG2 H 1.216 0 1 1216 114 114 LYS HG3 H 1.5 0 1 1217 114 114 LYS HD2 H 1.54 0 2 1218 114 114 LYS HD3 H 1.54 0 2 1219 114 114 LYS HE2 H 2.788 0 1 1220 114 114 LYS HE3 H 2.788 0 1 1221 114 114 LYS CA C 57.002 0 1 1222 114 114 LYS CB C 30.265 0.035 1 1223 114 114 LYS CG C 22.226 0.007 1 1224 114 114 LYS CD C 27.097 0 1 1225 114 114 LYS CE C 38.901 0 1 1226 114 114 LYS N N 119.045 0.005 1 1227 115 115 GLU H H 8.518 0.002 1 1228 115 115 GLU HA H 3.86 0.005 1 1229 115 115 GLU HB2 H 1.901 0.004 1 1230 115 115 GLU HB3 H 2.009 0.004 1 1231 115 115 GLU HG2 H 2.161 0 1 1232 115 115 GLU HG3 H 2.203 0 1 1233 115 115 GLU CA C 56.311 0.024 1 1234 115 115 GLU CB C 26.802 0.065 1 1235 115 115 GLU CG C 33.444 0.029 1 1236 115 115 GLU N N 121.387 0.007 1 1237 116 116 ARG H H 7.682 0.003 1 1238 116 116 ARG HA H 3.978 0.015 1 1239 116 116 ARG HB2 H 1.098 0.019 2 1240 116 116 ARG HB3 H 1.098 0.019 2 1241 116 116 ARG HG2 H 1.468 0 2 1242 116 116 ARG HG3 H 1.468 0 2 1243 116 116 ARG HE H 7.175 0.005 1 1244 116 116 ARG CA C 53.344 0.037 1 1245 116 116 ARG CB C 26.578 0.045 1 1246 116 116 ARG CG C 25.037 0 1 1247 116 116 ARG N N 113.914 0.01 1 1248 116 116 ARG NE N 85.452 0.034 1 1249 117 117 ASN H H 7.688 0.001 1 1250 117 117 ASN HA H 4.335 0.005 1 1251 117 117 ASN HB2 H 2.561 0.006 1 1252 117 117 ASN HB3 H 2.854 0.005 1 1253 117 117 ASN HD21 H 7.381 0 1 1254 117 117 ASN HD22 H 6.707 0.001 1 1255 117 117 ASN CA C 51.415 0.012 1 1256 117 117 ASN CB C 34.134 0.014 1 1257 117 117 ASN N N 115.269 0.005 1 1258 117 117 ASN ND2 N 112.918 0.004 1 1259 118 118 ILE H H 7.512 0.002 1 1260 118 118 ILE HA H 3.346 0.005 1 1261 118 118 ILE HB H 1.254 0.008 1 1262 118 118 ILE HG12 H 1.397 0.01 1 1263 118 118 ILE HG13 H 0.851 0 1 1264 118 118 ILE HG2 H -0.069 0.005 1 1265 118 118 ILE HD1 H 0.377 0.004 1 1266 118 118 ILE CA C 58.331 0.019 1 1267 118 118 ILE CB C 33.117 0.022 1 1268 118 118 ILE CG1 C 24.589 0.009 1 1269 118 118 ILE CG2 C 14.295 0.001 1 1270 118 118 ILE CD1 C 6.796 0.004 1 1271 118 118 ILE N N 116.023 0.008 1 1272 119 119 PHE H H 8.057 0.001 1 1273 119 119 PHE HA H 5.061 0.005 1 1274 119 119 PHE HB2 H 2.528 0.006 1 1275 119 119 PHE HB3 H 3.257 0.007 1 1276 119 119 PHE HD1 H 7.109 0.003 3 1277 119 119 PHE HD2 H 7.109 0.003 3 1278 119 119 PHE HE1 H 7.03 0 3 1279 119 119 PHE HE2 H 7.03 0 3 1280 119 119 PHE HZ H 6.94 0 1 1281 119 119 PHE CA C 51.586 0.025 1 1282 119 119 PHE CB C 39.706 0.036 1 1283 119 119 PHE CD1 C 128.563 0 3 1284 119 119 PHE CE1 C 127.734 0 3 1285 119 119 PHE CZ C 128.054 0 1 1286 119 119 PHE N N 115.096 0.004 1 1287 120 120 SER H H 8.603 0.02 1 1288 120 120 SER HA H 4.26 0.015 1 1289 120 120 SER HB2 H 4.002 0.006 1 1290 120 120 SER HB3 H 4.242 0.005 1 1291 120 120 SER CA C 54.681 0.069 1 1292 120 120 SER CB C 61.942 0.022 1 1293 120 120 SER N N 115.627 0.005 1 1294 121 121 LYS H H 8.659 0.001 1 1295 121 121 LYS HA H 3.82 0.005 1 1296 121 121 LYS HB2 H 1.755 0 2 1297 121 121 LYS HB3 H 1.755 0 2 1298 121 121 LYS HG2 H 1.367 0.003 1 1299 121 121 LYS HG3 H 1.456 0.004 1 1300 121 121 LYS HD2 H 1.602 0 2 1301 121 121 LYS HD3 H 1.602 0 2 1302 121 121 LYS HE2 H 2.897 0.006 2 1303 121 121 LYS HE3 H 2.897 0.006 2 1304 121 121 LYS CA C 56.717 0 1 1305 121 121 LYS CB C 29.361 0.002 1 1306 121 121 LYS CG C 22.172 0.052 1 1307 121 121 LYS CD C 26.257 0 1 1308 121 121 LYS CE C 39.33 0 1 1309 121 121 LYS N N 120.846 0.001 1 1310 122 122 GLN H H 8.266 0 1 1311 122 122 GLN HA H 3.853 0.009 1 1312 122 122 GLN HB2 H 2.035 0.01 1 1313 122 122 GLN HB3 H 1.829 0.006 1 1314 122 122 GLN HG2 H 2.247 0 1 1315 122 122 GLN HG3 H 2.296 0.001 1 1316 122 122 GLN HE21 H 7.652 0 1 1317 122 122 GLN HE22 H 6.784 0 1 1318 122 122 GLN CA C 56.367 0 1 1319 122 122 GLN CB C 25.566 0.024 1 1320 122 122 GLN CG C 30.906 0.004 1 1321 122 122 GLN N N 117.575 0.003 1 1322 122 122 GLN NE2 N 114.609 0.007 1 1323 123 123 VAL H H 7.288 0.001 1 1324 123 123 VAL HA H 3.558 0.009 1 1325 123 123 VAL HB H 2.053 0.012 1 1326 123 123 VAL HG1 H 0.444 0.008 2 1327 123 123 VAL HG2 H 0.814 0.006 2 1328 123 123 VAL CA C 63.856 0.063 1 1329 123 123 VAL CB C 29.023 0.074 1 1330 123 123 VAL CG1 C 18.78 0.005 2 1331 123 123 VAL CG2 C 20.483 0.003 2 1332 123 123 VAL N N 120.886 0.003 1 1333 124 124 VAL H H 8.245 0.005 1 1334 124 124 VAL HA H 3.302 0.01 1 1335 124 124 VAL HB H 2.025 0.005 1 1336 124 124 VAL HG1 H 0.808 0.005 2 1337 124 124 VAL HG2 H 0.969 0.006 2 1338 124 124 VAL CA C 65.171 0.062 1 1339 124 124 VAL CB C 28.52 0.014 1 1340 124 124 VAL CG1 C 18.85 0.074 2 1341 124 124 VAL CG2 C 21.335 0.033 2 1342 124 124 VAL N N 119.227 0.032 1 1343 125 125 ASN H H 8.213 0.001 11 1344 125 125 ASN HA H 4.329 0.002 1 1345 125 125 ASN HB2 H 2.711 0 1 1346 125 125 ASN HB3 H 2.793 0 1 1347 125 125 ASN HD21 H 6.772 0.001 1 1348 125 125 ASN HD22 H 7.502 0 1 1349 125 125 ASN CA C 53.858 0.051 1 1350 125 125 ASN CB C 35.546 0.06 1 1351 125 125 ASN N N 118.221 0.006 1 1352 125 125 ASN ND2 N 111.71 0.004 1 1353 126 126 ASP H H 8.178 0.003 1 1354 126 126 ASP HA H 4.264 0.008 1 1355 126 126 ASP HB2 H 2.386 0.009 1 1356 126 126 ASP HB3 H 2.843 0.011 1 1357 126 126 ASP CA C 54.802 0.021 1 1358 126 126 ASP CB C 36.895 0.023 1 1359 126 126 ASP N N 121.678 0.025 1 1360 127 127 ILE H H 8.844 0 1 1361 127 127 ILE HA H 3.31 0.009 1 1362 127 127 ILE HB H 1.98 0.007 1 1363 127 127 ILE HG12 H 1.908 0.002 1 1364 127 127 ILE HG13 H 0.349 0.008 1 1365 127 127 ILE HG2 H 0.692 0.005 1 1366 127 127 ILE HD1 H 0.495 0.006 1 1367 127 127 ILE CA C 63.703 0.027 1 1368 127 127 ILE CB C 35.588 0.023 1 1369 127 127 ILE CG1 C 25.519 0.066 1 1370 127 127 ILE CG2 C 15.404 0.005 1 1371 127 127 ILE CD1 C 11.398 0.006 1 1372 127 127 ILE N N 123.267 0 1 1373 128 128 GLU H H 8.612 0.003 1 1374 128 128 GLU HA H 3.716 0.005 1 1375 128 128 GLU HB2 H 1.837 0.017 1 1376 128 128 GLU HB3 H 2.114 0.006 1 1377 128 128 GLU HG2 H 1.937 0.004 1 1378 128 128 GLU HG3 H 2.463 0.004 1 1379 128 128 GLU CA C 57.998 0.041 1 1380 128 128 GLU CB C 26.47 0.04 1 1381 128 128 GLU CG C 34.649 0.013 1 1382 128 128 GLU N N 118.45 0.011 1 1383 129 129 ARG H H 8.257 0.003 1 1384 129 129 ARG HA H 3.954 0.007 1 1385 129 129 ARG HB2 H 1.814 0 1 1386 129 129 ARG HB3 H 1.786 0 1 1387 129 129 ARG HG2 H 1.505 0 2 1388 129 129 ARG HG3 H 1.505 0 2 1389 129 129 ARG HD2 H 3.096 0.006 2 1390 129 129 ARG HD3 H 3.096 0.006 2 1391 129 129 ARG CA C 56.617 0.011 1 1392 129 129 ARG CB C 27.297 0.028 1 1393 129 129 ARG CG C 24.78 0.054 1 1394 129 129 ARG CD C 40.518 0.046 1 1395 129 129 ARG N N 119.514 0.016 1 1396 130 130 SER H H 7.925 0.001 1 1397 130 130 SER HA H 4.135 0.009 1 1398 130 130 SER HB2 H 3.795 0.009 1 1399 130 130 SER HB3 H 3.869 0.003 1 1400 130 130 SER CA C 58.598 0.022 1 1401 130 130 SER CB C 60.474 0.022 1 1402 130 130 SER N N 116.342 0.002 1 1403 131 131 LEU H H 8.094 0.003 1 1404 131 131 LEU HA H 4.038 0.007 1 1405 131 131 LEU HB2 H 1.39 0.003 1 1406 131 131 LEU HB3 H 1.692 0 1 1407 131 131 LEU HG H 1.735 0.006 1 1408 131 131 LEU HD1 H 0.539 0.007 2 1409 131 131 LEU HD2 H 0.683 0.004 2 1410 131 131 LEU CA C 54.345 0.039 1 1411 131 131 LEU CB C 38.584 0.079 1 1412 131 131 LEU CG C 24.209 0.009 1 1413 131 131 LEU CD1 C 20.734 0.057 2 1414 131 131 LEU CD2 C 23.133 0.029 2 1415 131 131 LEU N N 121.041 0.01 1 1416 132 132 ALA H H 7.391 0.001 1 1417 132 132 ALA HA H 4.065 0.008 1 1418 132 132 ALA HB H 1.324 0.002 1 1419 132 132 ALA CA C 50.66 0 1 1420 132 132 ALA CB C 15.862 0 1 1421 132 132 ALA N N 120.558 0.002 1 1422 133 133 ALA H H 7.552 0 1 1423 133 133 ALA HA H 4.073 0 1 1424 133 133 ALA HB H 1.312 0.009 1 1425 133 133 ALA CA C 50.66 0 1 1426 133 133 ALA CB C 15.862 0 1 1427 133 133 ALA N N 121.103 0.01 1 1428 134 134 ALA H H 7.664 0 1 1429 134 134 ALA HA H 4.128 0.006 1 1430 134 134 ALA HB H 1.29 0.004 1 1431 134 134 ALA CA C 50.024 0.023 1 1432 134 134 ALA CB C 16.331 0.005 1 1433 134 134 ALA N N 120.751 0.004 1 1434 135 135 LEU H H 7.745 0 1 1435 135 135 LEU HA H 4.131 0.012 1 1436 135 135 LEU HB2 H 1.517 0.002 1 1437 135 135 LEU HB3 H 1.412 0.004 1 1438 135 135 LEU HG H 1.518 0.009 1 1439 135 135 LEU HD1 H 0.774 0.002 2 1440 135 135 LEU HD2 H 0.718 0.008 2 1441 135 135 LEU CA C 52.434 0.015 1 1442 135 135 LEU CB C 39.444 0.034 1 1443 135 135 LEU CG C 24.172 0 1 1444 135 135 LEU CD1 C 22.159 0.025 2 1445 135 135 LEU CD2 C 20.521 0.026 2 1446 135 135 LEU N N 119.659 0 1 1447 136 136 GLU H H 7.957 0 1 1448 136 136 GLU N N 120.621 0 1 stop_ save_