data_17044 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Rtt103 CTD-interacting domain bound to a Ser2 phosphorylated CTD peptide ; _BMRB_accession_number 17044 _BMRB_flat_file_name bmr17044.str _Entry_type original _Submission_date 2010-07-06 _Accession_date 2010-07-06 _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 Lunde Bradley M. . 2 Reichow Steve L. . 3 Kim Minkyu . . 4 Suh Hyunsuk . . 5 Leeper Thomas C. . 6 Yang Fan . . 7 Mutschler Hannes . . 8 Buratowski Stephen . . 9 Meinhart Anton . . 10 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 835 "13C chemical shifts" 393 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-12 update BMRB 'Update entry citation' 2010-09-24 original author 'Original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Cooperative interaction of transcription termination factors with the RNA polymerase II C-terminal domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20818393 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lunde Bradley M. . 2 Reichow Steve L. . 3 Kim Minkyu . . 4 Suh Hyunsuk . . 5 Leeper Thomas C. . 6 Yang Fan . . 7 Mutschler Hannes . . 8 Buratowski Stephen . . 9 Meinhart Anton . . 10 Varani Gabriele . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural and molecular biology' _Journal_volume 17 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1195 _Page_last 1201 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Rtt103 CTD complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rtt103 $Rtt103 CTD $CTD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Rtt103 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rtt103 _Molecular_mass . _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 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 16411 "Rtt103 CTD interacting domain" 100.00 142 100.00 100.00 5.65e-99 BMRB 16412 "Rtt103 bound to CTD peptide" 100.00 142 100.00 100.00 5.65e-99 PDB 2KM4 "Solution Structure Of Rtt103 Ctd Interacting Domain" 100.00 142 100.00 100.00 5.65e-99 PDB 2L0I "Solution Structure Of Rtt103 Ctd-Interacting Domain Bound To A Ser2 Phosphorylated Ctd Peptide" 100.00 142 100.00 100.00 5.65e-99 DBJ GAA22510 "K7_Rtt103p [Saccharomyces cerevisiae Kyokai no. 7]" 92.25 407 97.71 98.47 4.99e-85 EMBL CAY78790 "Rtt103p [Saccharomyces cerevisiae EC1118]" 92.25 408 98.47 98.47 1.39e-85 GB AAB64467 "Ydr289cp [Saccharomyces cerevisiae]" 92.25 409 99.24 99.24 1.70e-86 GB AAS56119 "YDR289C [Saccharomyces cerevisiae]" 92.25 409 99.24 99.24 1.70e-86 GB AHY75263 "Rtt103p [Saccharomyces cerevisiae YJM993]" 92.25 408 98.47 98.47 1.39e-85 GB AJP37990 "Rtt103p [Saccharomyces cerevisiae YJM1078]" 92.25 408 98.47 98.47 1.43e-85 GB AJU58113 "Rtt103p [Saccharomyces cerevisiae YJM189]" 92.25 408 98.47 98.47 1.39e-85 REF NP_010575 "Rtt103p [Saccharomyces cerevisiae S288c]" 92.25 409 99.24 99.24 1.70e-86 SP Q05543 "RecName: Full=Regulator of Ty1 transposition protein 103" 92.25 409 99.24 99.24 1.70e-86 TPG DAA12129 "TPA: Rtt103p [Saccharomyces cerevisiae S288c]" 92.25 409 99.24 99.24 1.70e-86 stop_ save_ save_CTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CTD _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 14 _Mol_residue_sequence YSPTSPSYSPTSPS loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 TYR 2 202 SER 3 203 PRO 4 204 THR 5 205 SER 6 206 PRO 7 207 SER 8 208 TYR 9 209 SER 10 210 PRO 11 211 THR 12 212 SER 13 213 PRO 14 214 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Rtt103 '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 $Rtt103 'recombinant technology' . Escherichia coli . pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rtt103 1 mM '[U-98% 13C; U-98% 15N]' TRIS 10 mM '[U-99% 2H]' 'sodium chloride' 120 mM 'natural abundance' $CTD 1.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 'HADDOCK -Bonvin' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _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_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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' 0.120 . M pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' 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 Rtt103 _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 4.096 0.001 1 2 2 2 ALA HB H 1.464 0.004 1 3 2 2 ALA CA C 51.737 0.023 1 4 2 2 ALA CB C 19.674 0.024 1 5 3 3 PHE HA H 4.633 0.007 1 6 3 3 PHE HB2 H 3.125 0.007 2 7 3 3 PHE HB3 H 2.832 0.006 2 8 3 3 PHE HD1 H 7.074 0.023 3 9 3 3 PHE HD2 H 7.074 0.023 3 10 3 3 PHE HE1 H 7.089 0.004 3 11 3 3 PHE HE2 H 7.089 0.004 3 12 3 3 PHE HZ H 6.905 0.004 1 13 3 3 PHE CA C 58.041 0.085 1 14 3 3 PHE CB C 40.378 0.027 1 15 4 4 SER HA H 4.632 0.006 1 16 4 4 SER HB2 H 4.083 0.005 2 17 4 4 SER HB3 H 3.839 0.014 2 18 4 4 SER CB C 64.590 0.137 1 19 6 6 GLU HA H 4.072 0.005 1 20 6 6 GLU HB3 H 1.922 0.000 2 21 6 6 GLU HG2 H 2.261 0.006 2 22 6 6 GLU HG3 H 2.261 0.006 2 23 7 7 GLN H H 7.913 0.006 1 24 7 7 GLN HA H 3.970 0.008 1 25 7 7 GLN HB2 H 2.251 0.010 2 26 7 7 GLN HB3 H 2.059 0.014 2 27 7 7 GLN HE21 H 7.433 0.016 2 28 7 7 GLN HE22 H 6.894 0.018 2 29 7 7 GLN HG2 H 2.408 0.013 2 30 7 7 GLN HG3 H 2.259 0.001 2 31 7 7 GLN CB C 29.374 0.248 1 32 7 7 GLN CG C 33.828 0.107 1 33 7 7 GLN N N 119.231 0.002 1 34 7 7 GLN NE2 N 111.655 0.170 1 35 8 8 PHE H H 8.125 0.004 1 36 8 8 PHE HA H 4.469 0.014 1 37 8 8 PHE HB2 H 3.538 0.012 2 38 8 8 PHE HB3 H 3.483 0.014 2 39 8 8 PHE HD1 H 7.538 0.014 3 40 8 8 PHE HD2 H 7.538 0.014 3 41 8 8 PHE HE1 H 7.426 0.003 3 42 8 8 PHE HE2 H 7.426 0.003 3 43 8 8 PHE HZ H 7.202 0.009 1 44 8 8 PHE CA C 59.741 0.084 1 45 8 8 PHE CB C 39.122 0.039 1 46 8 8 PHE N N 119.739 0.011 1 47 9 9 THR H H 8.670 0.011 1 48 9 9 THR HA H 3.491 0.007 1 49 9 9 THR HB H 4.269 0.007 1 50 9 9 THR HG2 H 1.265 0.003 1 51 9 9 THR CA C 67.368 0.050 1 52 9 9 THR CB C 68.493 0.042 1 53 9 9 THR CG2 C 22.248 0.034 1 54 9 9 THR N N 115.936 0.026 1 55 10 10 THR H H 8.053 0.016 1 56 10 10 THR HA H 3.854 0.008 1 57 10 10 THR HB H 4.075 0.011 1 58 10 10 THR HG2 H 1.083 0.009 1 59 10 10 THR CA C 66.936 0.029 1 60 10 10 THR CB C 68.388 0.016 1 61 10 10 THR CG2 C 21.679 0.022 1 62 10 10 THR N N 117.551 0.104 1 63 11 11 LYS H H 7.715 0.012 1 64 11 11 LYS HA H 3.666 0.004 1 65 11 11 LYS HB2 H 1.736 0.006 2 66 11 11 LYS HB3 H 1.409 0.013 2 67 11 11 LYS HD2 H 1.075 0.006 2 68 11 11 LYS HD3 H 0.850 0.017 2 69 11 11 LYS HE2 H 1.737 0.003 2 70 11 11 LYS HE3 H 1.574 0.013 2 71 11 11 LYS HG2 H 0.988 0.012 2 72 11 11 LYS HG3 H 0.814 0.014 2 73 11 11 LYS CA C 58.478 0.023 1 74 11 11 LYS CB C 31.066 0.026 1 75 11 11 LYS CD C 27.789 0.050 1 76 11 11 LYS CE C 40.867 0.087 1 77 11 11 LYS CG C 24.298 0.045 1 78 11 11 LYS N N 121.748 0.011 1 79 12 12 LEU H H 7.939 0.012 1 80 12 12 LEU HA H 3.582 0.012 1 81 12 12 LEU HB2 H 1.087 0.010 2 82 12 12 LEU HB3 H 0.641 0.013 2 83 12 12 LEU HD1 H 0.303 0.005 . 84 12 12 LEU HD2 H -0.208 0.019 . 85 12 12 LEU HG H 0.870 0.010 1 86 12 12 LEU CA C 58.003 0.095 1 87 12 12 LEU CB C 40.091 0.042 1 88 12 12 LEU CD1 C 22.742 0.050 2 89 12 12 LEU CD2 C 23.452 0.028 2 90 12 12 LEU CG C 27.831 0.016 1 91 12 12 LEU N N 120.095 0.135 1 92 13 13 ASN H H 8.147 0.003 1 93 13 13 ASN HA H 4.558 0.006 1 94 13 13 ASN HB2 H 2.936 0.016 2 95 13 13 ASN HB3 H 2.886 0.005 2 96 13 13 ASN HD21 H 7.670 0.015 2 97 13 13 ASN HD22 H 7.037 0.014 2 98 13 13 ASN CA C 54.376 0.082 1 99 13 13 ASN CB C 38.977 0.018 1 100 13 13 ASN N N 114.805 0.027 1 101 13 13 ASN ND2 N 112.963 0.022 1 102 14 14 THR H H 7.385 0.006 1 103 14 14 THR HA H 4.471 0.008 1 104 14 14 THR HB H 4.395 0.004 1 105 14 14 THR HG2 H 1.171 0.003 1 106 14 14 THR CA C 60.598 0.238 1 107 14 14 THR CB C 70.151 0.010 1 108 14 14 THR CG2 C 21.314 0.040 1 109 14 14 THR N N 106.206 0.017 1 110 15 15 LEU H H 6.857 0.010 1 111 15 15 LEU HA H 3.992 0.005 1 112 15 15 LEU HB2 H 1.712 0.009 2 113 15 15 LEU HB3 H 1.315 0.014 2 114 15 15 LEU HD1 H 0.843 0.017 . 115 15 15 LEU HD2 H 0.729 0.013 . 116 15 15 LEU HG H 2.152 0.016 1 117 15 15 LEU CA C 56.169 0.108 1 118 15 15 LEU CB C 43.145 0.047 1 119 15 15 LEU CD1 C 25.815 0.172 2 120 15 15 LEU CD2 C 23.765 0.045 2 121 15 15 LEU CG C 25.935 0.038 1 122 15 15 LEU N N 122.845 0.025 1 123 16 16 GLU H H 8.703 0.020 1 124 16 16 GLU HA H 4.518 0.007 1 125 16 16 GLU HB2 H 2.040 0.012 2 126 16 16 GLU HB3 H 1.706 0.009 2 127 16 16 GLU HG2 H 2.289 0.011 2 128 16 16 GLU HG3 H 2.185 0.006 2 129 16 16 GLU CA C 54.003 0.031 1 130 16 16 GLU CB C 33.118 0.073 1 131 16 16 GLU CG C 36.203 0.145 1 132 16 16 GLU N N 120.943 0.071 1 133 17 17 ASP H H 8.543 0.016 1 134 17 17 ASP HA H 4.642 0.011 1 135 17 17 ASP HB2 H 2.945 0.004 2 136 17 17 ASP HB3 H 2.454 0.007 2 137 17 17 ASP CA C 52.233 0.036 1 138 17 17 ASP CB C 39.027 0.124 1 139 17 17 ASP N N 118.339 0.037 1 140 18 18 SER H H 8.433 0.012 1 141 18 18 SER HA H 4.689 0.002 1 142 18 18 SER HB2 H 4.131 0.006 2 143 18 18 SER HB3 H 3.800 0.012 2 144 18 18 SER CB C 65.986 0.061 1 145 18 18 SER N N 117.206 0.013 1 146 19 19 GLN H H 9.011 0.010 1 147 19 19 GLN HA H 3.947 0.015 1 148 19 19 GLN HB2 H 1.916 0.011 2 149 19 19 GLN HB3 H 1.916 0.011 2 150 19 19 GLN HE21 H 7.508 0.014 2 151 19 19 GLN HE22 H 7.021 0.018 2 152 19 19 GLN HG2 H 2.388 0.016 2 153 19 19 GLN HG3 H 2.388 0.016 2 154 19 19 GLN CA C 59.202 0.198 1 155 19 19 GLN CB C 29.681 0.108 1 156 19 19 GLN CG C 33.612 0.231 1 157 19 19 GLN NE2 N 110.154 0.023 1 158 20 20 GLU H H 9.009 0.004 1 159 20 20 GLU HA H 3.930 0.010 1 160 20 20 GLU HB2 H 1.988 0.009 2 161 20 20 GLU HB3 H 1.846 0.012 2 162 20 20 GLU HG2 H 2.298 0.005 2 163 20 20 GLU HG3 H 2.216 0.012 2 164 20 20 GLU CA C 59.333 0.150 1 165 20 20 GLU CB C 29.127 0.103 1 166 20 20 GLU CG C 36.008 0.275 1 167 21 21 SER H H 7.871 0.008 1 168 21 21 SER HA H 4.071 0.003 1 169 21 21 SER HB2 H 4.108 0.015 2 170 21 21 SER HB3 H 3.889 0.011 2 171 21 21 SER CA C 60.537 0.085 1 172 21 21 SER CB C 63.054 0.044 1 173 21 21 SER N N 114.263 0.070 1 174 22 22 ILE H H 7.594 0.008 1 175 22 22 ILE HA H 3.614 0.012 1 176 22 22 ILE HB H 1.633 0.010 1 177 22 22 ILE HD1 H 0.748 0.010 1 178 22 22 ILE HG12 H 1.646 0.000 2 179 22 22 ILE HG13 H 1.423 0.000 2 180 22 22 ILE HG2 H 0.378 0.002 1 181 22 22 ILE CA C 63.366 0.027 1 182 22 22 ILE CB C 36.359 0.024 1 183 22 22 ILE CD1 C 11.184 0.009 1 184 22 22 ILE CG2 C 17.570 0.040 1 185 22 22 ILE N N 117.099 0.019 1 186 23 23 SER H H 8.318 0.006 1 187 23 23 SER HA H 3.631 0.011 1 188 23 23 SER HB2 H 3.947 0.022 2 189 23 23 SER HB3 H 3.828 0.008 2 190 23 23 SER CA C 61.963 0.159 1 191 23 23 SER CB C 62.640 0.027 1 192 23 23 SER N N 114.381 0.017 1 193 24 24 SER H H 8.085 0.016 1 194 24 24 SER HA H 4.192 0.016 1 195 24 24 SER HB2 H 4.029 0.005 2 196 24 24 SER HB3 H 3.944 0.015 2 197 24 24 SER CA C 62.369 0.306 1 198 24 24 SER CB C 62.629 0.032 1 199 24 24 SER N N 117.606 0.103 1 200 25 25 ALA H H 7.642 0.006 1 201 25 25 ALA HA H 4.251 0.011 1 202 25 25 ALA HB H 1.431 0.008 1 203 25 25 ALA CA C 55.249 0.049 1 204 25 25 ALA CB C 18.836 0.015 1 205 25 25 ALA N N 124.652 0.015 1 206 26 26 SER H H 8.250 0.009 1 207 26 26 SER HA H 3.967 0.015 1 208 26 26 SER HB2 H 4.030 0.013 2 209 26 26 SER HB3 H 3.814 0.008 2 210 26 26 SER CA C 61.312 0.051 1 211 26 26 SER N N 114.135 0.008 1 212 27 27 LYS H H 8.030 0.002 1 213 27 27 LYS HA H 3.932 0.010 1 214 27 27 LYS HB2 H 2.030 0.007 2 215 27 27 LYS HB3 H 2.030 0.007 2 216 27 27 LYS HD2 H 1.684 0.013 2 217 27 27 LYS HD3 H 1.684 0.013 2 218 27 27 LYS HE2 H 2.973 0.005 2 219 27 27 LYS HE3 H 2.973 0.005 2 220 27 27 LYS HG2 H 1.482 0.012 2 221 27 27 LYS HG3 H 1.482 0.012 2 222 27 27 LYS CA C 59.511 0.133 1 223 27 27 LYS CB C 32.667 0.000 1 224 27 27 LYS CD C 29.215 0.071 1 225 27 27 LYS CE C 42.085 0.007 1 226 27 27 LYS CG C 25.154 0.099 1 227 27 27 LYS N N 119.667 0.020 1 228 28 28 TRP H H 7.430 0.009 1 229 28 28 TRP HA H 4.251 0.009 1 230 28 28 TRP HB2 H 3.536 0.012 2 231 28 28 TRP HB3 H 3.365 0.011 2 232 28 28 TRP HE1 H 10.317 0.008 1 233 28 28 TRP HE3 H 7.562 0.005 1 234 28 28 TRP HH2 H 6.882 0.021 1 235 28 28 TRP HZ2 H 7.489 0.001 1 236 28 28 TRP HZ3 H 6.809 0.012 1 237 28 28 TRP CA C 61.496 0.098 1 238 28 28 TRP CB C 28.267 0.202 1 239 28 28 TRP N N 118.089 0.033 1 240 28 28 TRP NE1 N 131.500 0.000 1 241 29 29 LEU H H 8.335 0.010 1 242 29 29 LEU HA H 3.556 0.003 1 243 29 29 LEU HB2 H 1.936 0.016 2 244 29 29 LEU HB3 H 1.296 0.015 2 245 29 29 LEU HD1 H 0.864 0.010 . 246 29 29 LEU HD2 H 0.754 0.008 . 247 29 29 LEU HG H 1.928 0.018 1 248 29 29 LEU CA C 57.651 0.166 1 249 29 29 LEU CB C 42.396 0.080 1 250 29 29 LEU CD1 C 25.661 0.000 2 251 29 29 LEU CD2 C 25.307 0.043 2 252 29 29 LEU CG C 27.195 0.053 1 253 29 29 LEU N N 119.781 0.196 1 254 30 30 LEU H H 8.567 0.015 1 255 30 30 LEU HA H 3.948 0.006 1 256 30 30 LEU HB2 H 1.803 0.010 2 257 30 30 LEU HB3 H 1.503 0.008 2 258 30 30 LEU HD1 H 0.750 0.009 . 259 30 30 LEU HD2 H 0.639 0.011 . 260 30 30 LEU HG H 1.726 0.009 1 261 30 30 LEU CA C 57.679 0.191 1 262 30 30 LEU CB C 41.690 0.227 1 263 30 30 LEU CD1 C 25.307 0.058 2 264 30 30 LEU CD2 C 23.587 0.156 2 265 30 30 LEU CG C 27.639 0.082 1 266 30 30 LEU N N 119.335 0.028 1 267 31 31 LEU H H 7.116 0.015 1 268 31 31 LEU HA H 4.321 0.002 1 269 31 31 LEU HB2 H 1.858 0.006 2 270 31 31 LEU HB3 H 1.482 0.008 2 271 31 31 LEU HD1 H 0.960 0.010 . 272 31 31 LEU HD2 H 0.932 0.008 . 273 31 31 LEU HG H 1.953 0.009 1 274 31 31 LEU CA C 56.496 0.175 1 275 31 31 LEU CB C 41.723 0.043 1 276 31 31 LEU CD1 C 25.585 0.031 2 277 31 31 LEU CD2 C 22.128 0.194 2 278 31 31 LEU CG C 27.082 0.026 1 279 31 31 LEU N N 115.802 0.024 1 280 32 32 GLN H H 8.141 0.004 1 281 32 32 GLN HA H 4.465 0.004 1 282 32 32 GLN HB2 H 2.109 0.016 2 283 32 32 GLN HB3 H 1.679 0.010 2 284 32 32 GLN HE21 H 5.966 0.004 2 285 32 32 GLN HE22 H 5.542 0.004 2 286 32 32 GLN HG2 H 1.973 0.008 2 287 32 32 GLN HG3 H 1.268 0.008 2 288 32 32 GLN CA C 53.076 0.096 1 289 32 32 GLN CB C 25.795 0.148 1 290 32 32 GLN CG C 31.586 0.171 1 291 32 32 GLN N N 117.931 0.019 1 292 33 33 TYR H H 6.897 0.007 1 293 33 33 TYR HA H 3.586 0.008 1 294 33 33 TYR HB2 H 3.212 0.016 2 295 33 33 TYR HB3 H 2.665 0.006 2 296 33 33 TYR HD1 H 7.005 0.018 3 297 33 33 TYR HD2 H 7.005 0.018 3 298 33 33 TYR HE1 H 6.826 0.008 3 299 33 33 TYR HE2 H 6.826 0.008 3 300 33 33 TYR CA C 60.340 0.037 1 301 33 33 TYR CB C 37.900 0.086 1 302 33 33 TYR N N 116.057 0.012 1 303 34 34 ARG H H 7.795 0.015 1 304 34 34 ARG HA H 3.761 0.010 1 305 34 34 ARG HB2 H 1.627 0.013 2 306 34 34 ARG HB3 H 1.193 0.016 2 307 34 34 ARG HD2 H 3.014 0.007 2 308 34 34 ARG HD3 H 2.891 0.004 2 309 34 34 ARG HG2 H 1.173 0.010 2 310 34 34 ARG HG3 H 0.930 0.014 2 311 34 34 ARG CA C 58.240 0.060 1 312 34 34 ARG CB C 29.296 0.003 1 313 34 34 ARG CD C 43.187 0.162 1 314 34 34 ARG CG C 28.371 0.096 1 315 34 34 ARG N N 121.964 0.018 1 316 35 35 ASP H H 7.795 0.010 1 317 35 35 ASP HA H 4.947 0.014 1 318 35 35 ASP HB2 H 2.762 0.005 2 319 35 35 ASP HB3 H 2.073 0.011 2 320 35 35 ASP CA C 52.707 0.065 1 321 35 35 ASP CB C 42.673 0.138 1 322 35 35 ASP N N 117.397 0.030 1 323 36 36 ALA H H 7.098 0.016 1 324 36 36 ALA HA H 3.525 0.008 1 325 36 36 ALA HB H 0.615 0.009 1 326 36 36 ALA CA C 56.798 0.083 1 327 36 36 ALA CB C 16.015 0.034 1 328 36 36 ALA N N 121.733 0.020 1 329 37 37 PRO HA H 4.047 0.012 1 330 37 37 PRO HB2 H 2.287 0.011 2 331 37 37 PRO HB3 H 1.750 0.011 2 332 37 37 PRO HD2 H 3.444 0.007 2 333 37 37 PRO HD3 H 3.444 0.007 2 334 37 37 PRO HG2 H 1.995 0.006 2 335 37 37 PRO HG3 H 1.773 0.005 2 336 37 37 PRO CA C 66.706 0.033 1 337 37 37 PRO CB C 32.101 0.207 1 338 37 37 PRO CD C 50.338 0.116 1 339 37 37 PRO CG C 27.537 0.097 1 340 38 38 LYS H H 7.106 0.008 1 341 38 38 LYS HA H 4.046 0.013 1 342 38 38 LYS HB2 H 1.742 0.015 2 343 38 38 LYS HB3 H 1.742 0.015 2 344 38 38 LYS HD2 H 1.617 0.004 2 345 38 38 LYS HD3 H 1.617 0.004 2 346 38 38 LYS HE2 H 2.874 0.005 2 347 38 38 LYS HE3 H 2.874 0.005 2 348 38 38 LYS HG2 H 1.402 0.012 2 349 38 38 LYS CA C 58.600 0.000 1 350 38 38 LYS CB C 31.883 0.105 1 351 38 38 LYS CE C 41.853 0.050 1 352 38 38 LYS CG C 23.722 0.093 1 353 38 38 LYS N N 118.029 0.023 1 354 39 39 VAL H H 7.830 0.011 1 355 39 39 VAL HA H 3.260 0.010 1 356 39 39 VAL HB H 2.112 0.018 1 357 39 39 VAL HG1 H 0.878 0.010 . 358 39 39 VAL HG2 H 0.527 0.008 . 359 39 39 VAL CA C 66.309 0.047 1 360 39 39 VAL CB C 31.463 0.091 1 361 39 39 VAL CG1 C 22.459 0.032 2 362 39 39 VAL CG2 C 22.495 0.016 2 363 39 39 VAL N N 119.336 0.013 1 364 40 40 ALA H H 7.972 0.015 1 365 40 40 ALA HA H 3.583 0.013 1 366 40 40 ALA HB H 0.791 0.015 1 367 40 40 ALA CA C 55.544 0.045 1 368 40 40 ALA CB C 17.718 0.023 1 369 40 40 ALA N N 120.207 0.036 1 370 41 41 GLU H H 7.846 0.012 1 371 41 41 GLU HA H 4.029 0.006 1 372 41 41 GLU HB2 H 2.122 0.015 2 373 41 41 GLU HB3 H 2.122 0.015 2 374 41 41 GLU HG2 H 2.293 0.022 2 375 41 41 GLU HG3 H 2.228 0.025 2 376 41 41 GLU CA C 59.446 0.000 1 377 41 41 GLU CB C 29.590 0.075 1 378 41 41 GLU CG C 36.120 0.147 1 379 41 41 GLU N N 118.011 0.018 1 380 42 42 MET H H 8.570 0.009 1 381 42 42 MET HA H 4.232 0.011 1 382 42 42 MET HB2 H 2.072 0.008 2 383 42 42 MET HB3 H 1.899 0.009 2 384 42 42 MET HE H 2.082 0.009 1 385 42 42 MET HG2 H 2.828 0.007 2 386 42 42 MET HG3 H 2.620 0.007 2 387 42 42 MET CA C 59.367 0.141 1 388 42 42 MET CB C 32.630 0.037 1 389 42 42 MET CE C 17.600 0.116 1 390 42 42 MET CG C 33.276 0.030 1 391 42 42 MET N N 119.313 0.032 1 392 43 43 TRP H H 9.056 0.010 1 393 43 43 TRP HA H 4.182 0.006 1 394 43 43 TRP HB2 H 3.969 0.014 2 395 43 43 TRP HB3 H 3.536 0.011 2 396 43 43 TRP HD1 H 7.077 0.006 1 397 43 43 TRP HE1 H 9.834 0.005 1 398 43 43 TRP HE3 H 7.831 0.009 1 399 43 43 TRP HH2 H 6.903 0.007 1 400 43 43 TRP HZ2 H 7.203 0.007 1 401 43 43 TRP HZ3 H 6.971 0.011 1 402 43 43 TRP CA C 62.919 0.071 1 403 43 43 TRP CB C 28.959 0.028 1 404 43 43 TRP N N 122.681 0.021 1 405 43 43 TRP NE1 N 129.962 0.070 1 406 44 44 LYS H H 8.706 0.012 1 407 44 44 LYS HA H 3.443 0.006 1 408 44 44 LYS HB2 H 2.219 0.009 2 409 44 44 LYS HB3 H 1.803 0.010 2 410 44 44 LYS HD2 H 1.639 0.009 2 411 44 44 LYS HD3 H 1.639 0.009 2 412 44 44 LYS HE2 H 2.761 0.007 2 413 44 44 LYS HE3 H 2.873 0.005 2 414 44 44 LYS HG2 H 1.244 0.014 2 415 44 44 LYS HG3 H 1.136 0.015 2 416 44 44 LYS CA C 59.256 0.000 1 417 44 44 LYS CB C 31.756 0.089 1 418 44 44 LYS CE C 41.960 0.106 1 419 44 44 LYS CG C 24.408 0.166 1 420 44 44 LYS N N 119.526 0.112 1 421 45 45 GLU H H 7.972 0.006 1 422 45 45 GLU HA H 3.742 0.003 1 423 45 45 GLU HB2 H 2.160 0.013 2 424 45 45 GLU HB3 H 2.052 0.004 2 425 45 45 GLU HG2 H 2.459 0.003 2 426 45 45 GLU HG3 H 2.197 0.004 2 427 45 45 GLU CA C 59.731 0.000 1 428 45 45 GLU CG C 36.361 0.020 1 429 45 45 GLU N N 116.330 0.027 1 430 46 46 TYR H H 7.857 0.011 1 431 46 46 TYR HA H 3.717 0.008 1 432 46 46 TYR HB2 H 2.976 0.025 2 433 46 46 TYR HB3 H 2.948 0.010 2 434 46 46 TYR HD1 H 6.687 0.012 3 435 46 46 TYR HD2 H 6.687 0.012 3 436 46 46 TYR HE1 H 6.462 0.004 3 437 46 46 TYR HE2 H 6.462 0.004 3 438 46 46 TYR CA C 62.121 0.034 1 439 46 46 TYR CB C 39.580 0.009 1 440 46 46 TYR N N 119.321 0.028 1 441 47 47 MET H H 7.975 0.003 1 442 47 47 MET HA H 3.812 0.005 1 443 47 47 MET HB2 H 1.464 0.012 2 444 47 47 MET HB3 H 1.245 0.005 2 445 47 47 MET HE H 1.945 0.008 1 446 47 47 MET HG2 H 1.931 0.011 2 447 47 47 MET HG3 H 0.401 0.012 2 448 47 47 MET CA C 55.036 0.021 1 449 47 47 MET CB C 31.480 0.024 1 450 47 47 MET CE C 17.375 0.017 1 451 47 47 MET CG C 31.214 0.022 1 452 47 47 MET N N 112.491 0.037 1 453 48 48 LEU H H 7.399 0.009 1 454 48 48 LEU HA H 4.215 0.011 1 455 48 48 LEU HB2 H 1.626 0.004 2 456 48 48 LEU HB3 H 1.510 0.008 2 457 48 48 LEU HD1 H 0.675 0.010 . 458 48 48 LEU HD2 H 0.653 0.013 . 459 48 48 LEU HG H 1.796 0.004 1 460 48 48 LEU CA C 53.643 0.010 1 461 48 48 LEU CB C 41.178 0.047 1 462 48 48 LEU CD1 C 25.928 0.100 2 463 48 48 LEU CD2 C 23.488 0.063 2 464 48 48 LEU CG C 26.253 0.013 1 465 48 48 LEU N N 114.630 0.006 1 466 49 49 ARG H H 7.344 0.006 1 467 49 49 ARG HA H 4.323 0.014 1 468 49 49 ARG HB2 H 1.939 0.011 2 469 49 49 ARG HB3 H 1.672 0.013 2 470 49 49 ARG HD2 H 3.017 0.004 2 471 49 49 ARG HD3 H 2.894 0.002 2 472 49 49 ARG HG2 H 2.078 0.003 2 473 49 49 ARG HG3 H 1.567 0.006 2 474 49 49 ARG CA C 55.370 0.144 1 475 49 49 ARG CB C 29.796 0.202 1 476 49 49 ARG CD C 43.661 0.180 1 477 49 49 ARG CG C 27.172 0.076 1 478 49 49 ARG N N 124.982 0.010 1 479 50 50 PRO HA H 4.464 0.004 1 480 50 50 PRO HB2 H 2.282 0.007 2 481 50 50 PRO HB3 H 1.929 0.010 2 482 50 50 PRO HD2 H 4.077 0.004 2 483 50 50 PRO HD3 H 3.835 0.003 2 484 50 50 PRO HG2 H 2.003 0.014 2 485 50 50 PRO CA C 64.137 0.016 1 486 50 50 PRO CB C 31.976 0.132 1 487 50 50 PRO CD C 51.483 0.188 1 488 50 50 PRO CG C 27.517 0.038 1 489 51 51 SER H H 7.150 0.004 1 490 51 51 SER HA H 4.216 0.003 1 491 51 51 SER HB2 H 4.043 0.008 2 492 51 51 SER HB3 H 3.718 0.002 2 493 51 51 SER CA C 57.767 0.051 1 494 51 51 SER CB C 62.772 0.094 1 495 52 52 VAL H H 6.843 0.010 1 496 52 52 VAL HA H 3.888 0.006 1 497 52 52 VAL HB H 1.605 0.006 1 498 52 52 VAL HG1 H 0.624 0.006 . 499 52 52 VAL HG2 H 0.399 0.006 . 500 52 52 VAL CA C 62.145 0.076 1 501 52 52 VAL CB C 31.740 0.044 1 502 52 52 VAL CG1 C 21.576 0.077 2 503 52 52 VAL CG2 C 21.868 0.197 2 504 52 52 VAL N N 125.280 0.018 1 505 53 53 ASN H H 8.382 0.015 1 506 53 53 ASN HA H 4.581 0.003 1 507 53 53 ASN HB2 H 3.240 0.008 2 508 53 53 ASN HB3 H 2.804 0.006 2 509 53 53 ASN HD21 H 7.660 0.006 2 510 53 53 ASN HD22 H 6.906 0.008 2 511 53 53 ASN CA C 53.348 0.053 1 512 53 53 ASN CB C 39.038 0.049 1 513 53 53 ASN N N 125.354 0.007 1 514 53 53 ASN ND2 N 112.820 0.177 1 515 54 54 THR H H 8.381 0.009 1 516 54 54 THR HA H 3.784 0.005 1 517 54 54 THR HB H 3.994 0.003 1 518 54 54 THR HG2 H 1.409 0.010 1 519 54 54 THR CA C 66.498 0.023 1 520 54 54 THR CB C 68.750 0.062 1 521 54 54 THR CG2 C 23.632 0.019 1 522 54 54 THR N N 112.368 0.023 1 523 55 55 ARG H H 8.021 0.010 1 524 55 55 ARG HA H 3.801 0.010 1 525 55 55 ARG HB2 H 1.839 0.003 2 526 55 55 ARG HB3 H 1.839 0.003 2 527 55 55 ARG HD2 H 3.189 0.014 2 528 55 55 ARG HD3 H 3.189 0.014 2 529 55 55 ARG HG2 H 1.632 0.017 2 530 55 55 ARG HG3 H 1.499 0.004 2 531 55 55 ARG CA C 59.255 0.000 1 532 55 55 ARG CB C 29.173 0.047 1 533 55 55 ARG CD C 43.140 0.098 1 534 55 55 ARG CG C 27.717 0.144 1 535 55 55 ARG N N 121.223 0.025 1 536 56 56 ARG H H 7.905 0.002 1 537 56 56 ARG HA H 3.964 0.013 1 538 56 56 ARG HB2 H 2.025 0.011 2 539 56 56 ARG HB3 H 2.025 0.011 2 540 56 56 ARG HD2 H 3.344 0.003 2 541 56 56 ARG HD3 H 3.344 0.003 2 542 56 56 ARG HG2 H 1.926 0.009 2 543 56 56 ARG HG3 H 1.608 0.011 2 544 56 56 ARG CA C 59.270 0.195 1 545 56 56 ARG CD C 43.130 0.122 1 546 56 56 ARG CG C 27.840 0.235 1 547 56 56 ARG N N 118.440 0.018 1 548 57 57 LYS H H 7.968 0.013 1 549 57 57 LYS HA H 4.175 0.015 1 550 57 57 LYS HB2 H 2.149 0.007 2 551 57 57 LYS HB3 H 1.644 0.012 2 552 57 57 LYS HD2 H 1.436 0.010 2 553 57 57 LYS HD3 H 1.436 0.010 2 554 57 57 LYS HE2 H 3.013 0.004 2 555 57 57 LYS HE3 H 2.623 0.003 2 556 57 57 LYS HG2 H 1.586 0.005 2 557 57 57 LYS HG3 H 1.167 0.003 2 558 57 57 LYS CA C 59.519 0.019 1 559 57 57 LYS CB C 33.035 0.080 1 560 57 57 LYS CD C 29.626 0.061 1 561 57 57 LYS CE C 43.060 0.092 1 562 57 57 LYS CG C 27.739 0.021 1 563 57 57 LYS N N 119.655 0.016 1 564 58 58 LEU H H 8.174 0.017 1 565 58 58 LEU HA H 3.897 0.010 1 566 58 58 LEU HB2 H 1.956 0.014 2 567 58 58 LEU HB3 H 1.167 0.012 2 568 58 58 LEU HD1 H 0.797 0.009 . 569 58 58 LEU HD2 H 0.588 0.008 . 570 58 58 LEU CA C 58.289 0.117 1 571 58 58 LEU CB C 40.593 0.116 1 572 58 58 LEU CD1 C 25.872 0.024 2 573 58 58 LEU CD2 C 22.524 0.106 2 574 58 58 LEU N N 121.513 0.121 1 575 59 59 LEU H H 7.611 0.014 1 576 59 59 LEU HA H 3.931 0.022 1 577 59 59 LEU HB2 H 2.036 0.007 2 578 59 59 LEU HB3 H 1.275 0.014 2 579 59 59 LEU HD1 H 0.780 0.010 . 580 59 59 LEU HD2 H 0.674 0.009 . 581 59 59 LEU HG H 1.912 0.006 1 582 59 59 LEU CB C 39.965 0.093 1 583 59 59 LEU CD1 C 21.989 0.023 2 584 59 59 LEU CD2 C 25.972 0.000 2 585 59 59 LEU N N 116.268 0.023 1 586 60 60 GLY H H 8.385 0.014 1 587 60 60 GLY HA2 H 4.238 0.010 2 588 60 60 GLY HA3 H 3.738 0.009 2 589 60 60 GLY CA C 47.477 0.066 1 590 60 60 GLY N N 106.633 0.014 1 591 61 61 LEU H H 8.598 0.021 1 592 61 61 LEU HA H 4.598 0.004 1 593 61 61 LEU HB2 H 2.676 0.015 2 594 61 61 LEU HB3 H 1.493 0.006 2 595 61 61 LEU HD1 H 1.102 0.013 . 596 61 61 LEU HD2 H 1.041 0.006 . 597 61 61 LEU HG H 1.746 0.007 1 598 61 61 LEU CA C 58.524 0.048 1 599 61 61 LEU CB C 41.187 0.042 1 600 61 61 LEU CD1 C 24.060 0.020 2 601 61 61 LEU CD2 C 26.422 0.083 2 602 61 61 LEU CG C 26.835 0.000 1 603 61 61 LEU N N 127.415 0.008 1 604 62 62 TYR H H 8.559 0.002 1 605 62 62 TYR HA H 4.562 0.007 1 606 62 62 TYR HB2 H 3.315 0.005 2 607 62 62 TYR HB3 H 3.315 0.005 2 608 62 62 TYR HD1 H 6.733 0.014 3 609 62 62 TYR HD2 H 6.733 0.014 3 610 62 62 TYR HE1 H 6.821 0.008 3 611 62 62 TYR HE2 H 6.821 0.008 3 612 62 62 TYR CA C 57.054 0.000 1 613 62 62 TYR CB C 35.870 0.026 1 614 62 62 TYR N N 120.892 0.014 1 615 63 63 LEU H H 8.856 0.004 1 616 63 63 LEU HA H 4.117 0.008 1 617 63 63 LEU HB2 H 2.176 0.015 2 618 63 63 LEU HB3 H 1.563 0.012 2 619 63 63 LEU HD1 H 1.033 0.007 . 620 63 63 LEU HD2 H 0.983 0.004 . 621 63 63 LEU HG H 1.419 0.010 1 622 63 63 LEU CB C 41.350 0.118 1 623 63 63 LEU CD1 C 26.469 0.086 2 624 63 63 LEU CD2 C 24.312 0.062 2 625 63 63 LEU CG C 27.117 0.022 1 626 64 64 MET H H 7.425 0.007 1 627 64 64 MET HA H 2.811 0.008 1 628 64 64 MET HB2 H 2.028 0.015 2 629 64 64 MET HB3 H 1.083 0.017 2 630 64 64 MET HE H 1.903 0.005 1 631 64 64 MET HG2 H 0.768 0.012 2 632 64 64 MET HG3 H 0.543 0.007 2 633 64 64 MET CA C 60.128 0.046 1 634 64 64 MET CB C 30.928 0.108 1 635 64 64 MET CE C 16.723 0.024 1 636 64 64 MET CG C 31.001 0.045 1 637 64 64 MET N N 118.068 0.024 1 638 65 65 ASN H H 8.296 0.017 1 639 65 65 ASN HA H 4.050 0.019 1 640 65 65 ASN HB2 H 3.043 0.028 2 641 65 65 ASN HB3 H 2.469 0.027 2 642 65 65 ASN CA C 56.940 0.086 1 643 65 65 ASN CB C 39.530 0.026 1 644 65 65 ASN N N 115.514 0.006 1 645 66 66 HIS H H 8.526 0.008 1 646 66 66 HIS HA H 3.791 0.013 1 647 66 66 HIS HB2 H 3.097 0.018 2 648 66 66 HIS HD2 H 6.976 0.001 1 649 66 66 HIS CB C 31.514 0.045 1 650 66 66 HIS N N 120.357 0.008 1 651 67 67 VAL H H 8.319 0.010 1 652 67 67 VAL HA H 3.510 0.008 1 653 67 67 VAL HB H 1.815 0.003 1 654 67 67 VAL HG1 H 0.220 0.014 . 655 67 67 VAL HG2 H 0.896 0.010 . 656 67 67 VAL CA C 66.471 0.106 1 657 67 67 VAL CB C 31.216 0.146 1 658 67 67 VAL CG1 C 20.651 0.030 2 659 67 67 VAL CG2 C 24.425 0.042 2 660 67 67 VAL N N 116.581 0.016 1 661 68 68 VAL H H 8.296 0.015 1 662 68 68 VAL HA H 3.752 0.023 1 663 68 68 VAL HB H 1.813 0.002 1 664 68 68 VAL HG1 H 0.848 0.011 . 665 68 68 VAL HG2 H 0.756 0.008 . 666 68 68 VAL CA C 65.851 0.097 1 667 68 68 VAL CB C 30.840 0.120 1 668 68 68 VAL CG2 C 23.336 0.000 2 669 68 68 VAL N N 112.904 0.024 1 670 69 69 GLN H H 7.479 0.003 1 671 69 69 GLN HA H 3.870 0.005 1 672 69 69 GLN HB2 H 1.938 0.000 2 673 69 69 GLN HB3 H 1.776 0.000 2 674 69 69 GLN HG2 H 2.544 0.052 2 675 69 69 GLN HG3 H 1.817 0.024 2 676 69 69 GLN CA C 60.491 0.093 1 677 69 69 GLN CG C 34.861 0.104 1 678 69 69 GLN N N 119.389 0.025 1 679 70 70 GLN H H 8.369 0.011 1 680 70 70 GLN HA H 3.972 0.000 1 681 70 70 GLN HB2 H 1.922 0.000 2 682 70 70 GLN HB3 H 1.922 0.000 2 683 70 70 GLN HG2 H 2.414 0.009 2 684 70 70 GLN HG3 H 2.112 0.025 2 685 70 70 GLN CA C 58.172 0.000 1 686 70 70 GLN N N 120.039 0.179 1 687 71 71 ALA H H 8.986 0.008 1 688 71 71 ALA HA H 3.818 0.005 1 689 71 71 ALA HB H 1.668 0.008 1 690 71 71 ALA CA C 55.575 0.075 1 691 71 71 ALA CB C 18.541 0.054 1 692 71 71 ALA N N 121.449 0.050 1 693 72 72 LYS H H 7.555 0.007 1 694 72 72 LYS HA H 4.016 0.008 1 695 72 72 LYS HB2 H 1.866 0.007 2 696 72 72 LYS HB3 H 1.776 0.013 2 697 72 72 LYS HD2 H 1.546 0.006 2 698 72 72 LYS HD3 H 1.546 0.006 2 699 72 72 LYS HE2 H 2.992 0.009 2 700 72 72 LYS HE3 H 2.992 0.009 2 701 72 72 LYS HG2 H 1.401 0.015 2 702 72 72 LYS HG3 H 1.287 0.013 2 703 72 72 LYS CA C 59.455 0.007 1 704 72 72 LYS CG C 25.042 0.023 1 705 72 72 LYS N N 118.594 0.007 1 706 73 73 GLY H H 7.661 0.005 1 707 73 73 GLY HA2 H 4.011 0.006 2 708 73 73 GLY HA3 H 3.844 0.007 2 709 73 73 GLY CA C 46.986 0.071 1 710 73 73 GLY N N 106.759 0.010 1 711 74 74 GLN H H 7.725 0.013 1 712 74 74 GLN HA H 4.294 0.005 1 713 74 74 GLN HB2 H 2.375 0.013 2 714 74 74 GLN HB3 H 1.678 0.010 2 715 74 74 GLN HE21 H 7.341 0.005 2 716 74 74 GLN HE22 H 6.699 0.003 2 717 74 74 GLN HG2 H 2.420 0.010 2 718 74 74 GLN HG3 H 2.325 0.011 2 719 74 74 GLN CA C 55.221 0.000 1 720 74 74 GLN CB C 29.555 0.167 1 721 74 74 GLN CG C 33.712 0.063 1 722 74 74 GLN N N 117.414 0.021 1 723 74 74 GLN NE2 N 110.991 0.019 1 724 75 75 LYS H H 7.778 0.006 1 725 75 75 LYS HA H 3.924 0.013 1 726 75 75 LYS HB2 H 2.110 0.012 2 727 75 75 LYS HB3 H 1.931 0.007 2 728 75 75 LYS HD2 H 1.695 0.000 2 729 75 75 LYS HD3 H 1.695 0.000 2 730 75 75 LYS HE2 H 2.997 0.000 2 731 75 75 LYS HE3 H 2.997 0.000 2 732 75 75 LYS HG2 H 1.322 0.008 2 733 75 75 LYS HG3 H 1.322 0.008 2 734 75 75 LYS CA C 57.547 0.000 1 735 75 75 LYS CB C 28.809 0.139 1 736 75 75 LYS CD C 29.320 0.000 1 737 75 75 LYS N N 115.904 0.009 1 738 76 76 ILE H H 8.511 0.009 1 739 76 76 ILE HA H 4.361 0.005 1 740 76 76 ILE HB H 1.857 0.005 1 741 76 76 ILE HD1 H 0.763 0.007 1 742 76 76 ILE HG12 H 1.459 0.007 2 743 76 76 ILE HG13 H 0.828 0.013 2 744 76 76 ILE HG2 H 1.041 0.007 1 745 76 76 ILE CA C 59.876 0.016 1 746 76 76 ILE CB C 37.406 0.000 1 747 76 76 ILE CD1 C 13.723 0.015 1 748 76 76 ILE CG1 C 26.704 0.136 1 749 76 76 ILE CG2 C 19.079 0.046 1 750 76 76 ILE N N 121.415 0.045 1 751 77 77 ILE H H 7.784 0.019 1 752 77 77 ILE HA H 4.172 0.007 1 753 77 77 ILE HB H 1.927 0.003 1 754 77 77 ILE HD1 H 0.857 0.013 1 755 77 77 ILE HG12 H 1.353 0.009 2 756 77 77 ILE HG13 H 1.275 0.004 2 757 77 77 ILE HG2 H 0.910 0.004 1 758 77 77 ILE CA C 62.843 0.055 1 759 77 77 ILE CB C 38.730 0.028 1 760 77 77 ILE CD1 C 13.606 0.018 1 761 77 77 ILE CG1 C 27.359 0.023 1 762 77 77 ILE CG2 C 17.749 0.020 1 763 77 77 ILE N N 122.999 0.021 1 764 78 78 GLN H H 9.484 0.007 1 765 78 78 GLN HA H 4.128 0.004 1 766 78 78 GLN HB2 H 1.854 0.006 2 767 78 78 GLN HB3 H 1.665 0.006 2 768 78 78 GLN HE21 H 7.682 0.019 2 769 78 78 GLN HE22 H 6.962 0.015 2 770 78 78 GLN HG2 H 2.652 0.004 2 771 78 78 GLN HG3 H 2.491 0.006 2 772 78 78 GLN CA C 60.276 0.019 1 773 78 78 GLN CB C 28.371 0.080 1 774 78 78 GLN CG C 34.666 0.065 1 775 78 78 GLN N N 120.083 0.035 1 776 78 78 GLN NE2 N 110.932 0.020 1 777 79 79 PHE H H 7.328 0.006 1 778 79 79 PHE HA H 4.366 0.017 1 779 79 79 PHE HB2 H 3.037 0.010 2 780 79 79 PHE HB3 H 2.868 0.011 2 781 79 79 PHE HD1 H 7.186 0.020 3 782 79 79 PHE HD2 H 7.186 0.020 3 783 79 79 PHE HE1 H 6.908 0.014 3 784 79 79 PHE HE2 H 6.908 0.014 3 785 79 79 PHE CA C 62.663 0.128 1 786 79 79 PHE CB C 39.481 0.154 1 787 79 79 PHE N N 114.595 0.016 1 788 80 80 GLN H H 8.271 0.003 1 789 80 80 GLN HA H 4.056 0.011 1 790 80 80 GLN HB2 H 2.421 0.019 2 791 80 80 GLN HB3 H 2.368 0.007 2 792 80 80 GLN HE21 H 7.846 0.006 2 793 80 80 GLN HE22 H 6.813 0.006 2 794 80 80 GLN HG2 H 2.375 0.015 2 795 80 80 GLN HG3 H 2.303 0.010 2 796 80 80 GLN CA C 59.448 0.000 1 797 80 80 GLN CB C 29.017 0.000 1 798 80 80 GLN CG C 35.240 0.000 1 799 80 80 GLN N N 120.850 0.027 1 800 80 80 GLN NE2 N 110.130 0.025 1 801 81 81 ASP H H 8.001 0.007 1 802 81 81 ASP HA H 4.418 0.023 1 803 81 81 ASP HB2 H 2.646 0.004 2 804 81 81 ASP HB3 H 2.646 0.004 2 805 81 81 ASP CA C 57.188 0.012 1 806 81 81 ASP CB C 41.193 0.031 1 807 81 81 ASP N N 118.362 0.023 1 808 82 82 SER H H 8.149 0.004 1 809 82 82 SER HA H 4.189 0.004 1 810 82 82 SER HB2 H 3.501 0.009 2 811 82 82 SER HB3 H 3.501 0.009 2 812 82 82 SER CA C 62.848 0.206 1 813 82 82 SER CB C 63.193 0.000 1 814 82 82 SER N N 113.904 0.021 1 815 83 83 PHE H H 8.496 0.003 1 816 83 83 PHE HA H 4.346 0.009 1 817 83 83 PHE HB2 H 3.227 0.006 2 818 83 83 PHE HB3 H 2.792 0.013 2 819 83 83 PHE HD1 H 6.976 0.012 3 820 83 83 PHE HD2 H 6.976 0.012 3 821 83 83 PHE HE1 H 6.606 0.010 3 822 83 83 PHE HE2 H 6.606 0.010 3 823 83 83 PHE HZ H 6.520 0.004 1 824 83 83 PHE CA C 62.449 0.068 1 825 83 83 PHE CB C 37.631 0.086 1 826 83 83 PHE N N 118.239 0.099 1 827 84 84 GLY H H 8.056 0.006 1 828 84 84 GLY HA2 H 3.913 0.014 2 829 84 84 GLY HA3 H 2.821 0.004 2 830 84 84 GLY CA C 47.554 0.043 1 831 84 84 GLY N N 107.922 0.022 1 832 85 85 LYS H H 7.124 0.014 1 833 85 85 LYS HA H 4.094 0.018 1 834 85 85 LYS HB2 H 1.954 0.005 2 835 85 85 LYS HB3 H 1.905 0.000 2 836 85 85 LYS HD2 H 1.644 0.021 2 837 85 85 LYS HD3 H 1.644 0.021 2 838 85 85 LYS HE2 H 2.940 0.006 2 839 85 85 LYS HE3 H 2.940 0.006 2 840 85 85 LYS HG2 H 1.647 0.012 2 841 85 85 LYS HG3 H 1.488 0.008 2 842 85 85 LYS CA C 57.958 0.150 1 843 85 85 LYS CD C 26.819 0.157 1 844 85 85 LYS CG C 25.647 0.147 1 845 85 85 LYS N N 116.771 0.014 1 846 86 86 VAL H H 6.901 0.010 1 847 86 86 VAL HA H 5.024 0.010 1 848 86 86 VAL HB H 2.574 0.009 1 849 86 86 VAL HG1 H 1.331 0.006 . 850 86 86 VAL HG2 H 0.956 0.009 . 851 86 86 VAL CA C 60.286 0.021 1 852 86 86 VAL CB C 33.294 0.028 1 853 86 86 VAL CG1 C 18.791 0.057 2 854 86 86 VAL CG2 C 21.881 0.157 2 855 86 86 VAL N N 105.332 0.021 1 856 87 87 ALA H H 7.556 0.013 1 857 87 87 ALA HA H 3.949 0.006 1 858 87 87 ALA HB H 1.134 0.005 1 859 87 87 ALA CA C 56.850 0.003 1 860 87 87 ALA CB C 18.633 0.045 1 861 87 87 ALA N N 122.915 0.016 1 862 88 88 ALA H H 9.332 0.008 1 863 88 88 ALA HA H 3.798 0.006 1 864 88 88 ALA HB H 1.266 0.005 1 865 88 88 ALA CA C 56.779 0.114 1 866 88 88 ALA CB C 17.222 0.099 1 867 88 88 ALA N N 119.303 0.019 1 868 89 89 GLU H H 8.709 0.007 1 869 89 89 GLU HA H 3.949 0.018 1 870 89 89 GLU HB2 H 2.053 0.017 2 871 89 89 GLU HB3 H 1.892 0.014 2 872 89 89 GLU HG2 H 1.992 0.003 2 873 89 89 GLU HG3 H 2.209 0.014 2 874 89 89 GLU CB C 29.520 0.016 1 875 89 89 GLU CG C 35.752 0.155 1 876 89 89 GLU N N 119.448 0.120 1 877 90 90 VAL H H 7.677 0.009 1 878 90 90 VAL HA H 3.447 0.011 1 879 90 90 VAL HB H 2.033 0.008 1 880 90 90 VAL HG1 H 1.000 0.008 . 881 90 90 VAL HG2 H 0.418 0.004 . 882 90 90 VAL CA C 66.679 0.048 1 883 90 90 VAL CB C 32.046 0.016 1 884 90 90 VAL CG1 C 22.984 0.018 2 885 90 90 VAL CG2 C 22.221 0.012 2 886 90 90 VAL N N 115.976 0.029 1 887 91 91 LEU H H 9.043 0.010 1 888 91 91 LEU HA H 3.829 0.012 1 889 91 91 LEU HB2 H 1.912 0.020 2 890 91 91 LEU HB3 H 1.266 0.003 2 891 91 91 LEU HD1 H 0.898 0.008 . 892 91 91 LEU HD2 H 0.809 0.014 . 893 91 91 LEU HG H 1.936 0.009 1 894 91 91 LEU CA C 58.654 0.000 1 895 91 91 LEU CB C 39.611 0.165 1 896 91 91 LEU CD1 C 24.443 0.017 2 897 91 91 LEU CD2 C 24.342 0.046 2 898 91 91 LEU CG C 29.608 0.220 1 899 91 91 LEU N N 118.359 0.079 1 900 92 92 GLY H H 8.097 0.003 1 901 92 92 GLY HA2 H 3.862 0.006 2 902 92 92 GLY HA3 H 3.534 0.006 2 903 92 92 GLY CA C 47.176 0.078 1 904 92 92 GLY N N 103.586 0.033 1 905 93 93 ARG H H 7.252 0.011 1 906 93 93 ARG HA H 4.129 0.013 1 907 93 93 ARG HB2 H 1.839 0.003 2 908 93 93 ARG HB3 H 1.767 0.007 2 909 93 93 ARG HD2 H 3.155 0.011 2 910 93 93 ARG HD3 H 3.155 0.011 2 911 93 93 ARG HG2 H 1.664 0.010 2 912 93 93 ARG HG3 H 1.595 0.003 2 913 93 93 ARG CA C 58.134 0.019 1 914 93 93 ARG CB C 29.275 0.009 1 915 93 93 ARG CD C 41.928 0.074 1 916 93 93 ARG CG C 26.808 0.022 1 917 93 93 ARG N N 120.336 0.026 1 918 94 94 ILE H H 8.419 0.007 1 919 94 94 ILE HA H 3.784 0.010 1 920 94 94 ILE HB H 1.099 0.013 1 921 94 94 ILE HD1 H 0.532 0.003 1 922 94 94 ILE HG12 H 1.495 0.009 2 923 94 94 ILE HG13 H 0.717 0.014 2 924 94 94 ILE HG2 H 0.607 0.011 1 925 94 94 ILE CA C 64.796 0.059 1 926 94 94 ILE CB C 35.615 0.033 1 927 94 94 ILE CD1 C 13.981 0.023 1 928 94 94 ILE CG1 C 25.186 0.048 1 929 94 94 ILE CG2 C 17.780 0.085 1 930 94 94 ILE N N 114.194 0.025 1 931 95 95 ASN H H 7.662 0.003 1 932 95 95 ASN HA H 4.053 0.009 1 933 95 95 ASN HB2 H 2.690 0.006 2 934 95 95 ASN HB3 H 2.690 0.006 2 935 95 95 ASN HD21 H 7.643 0.009 2 936 95 95 ASN HD22 H 6.725 0.004 2 937 95 95 ASN CA C 56.947 0.096 1 938 95 95 ASN CB C 39.513 0.120 1 939 95 95 ASN N N 118.077 0.026 1 940 95 95 ASN ND2 N 113.949 0.035 1 941 96 96 GLN H H 6.930 0.006 1 942 96 96 GLN HA H 4.066 0.002 1 943 96 96 GLN HB2 H 2.176 0.015 2 944 96 96 GLN HB3 H 2.176 0.015 2 945 96 96 GLN HE21 H 7.410 0.010 2 946 96 96 GLN HE22 H 6.810 0.017 2 947 96 96 GLN HG2 H 2.585 0.002 2 948 96 96 GLN HG3 H 2.395 0.014 2 949 96 96 GLN CB C 28.947 0.100 1 950 96 96 GLN CG C 33.927 0.097 1 951 96 96 GLN N N 112.186 0.010 1 952 96 96 GLN NE2 N 112.011 0.094 1 953 97 97 GLU H H 7.220 0.007 1 954 97 97 GLU HA H 4.207 0.016 1 955 97 97 GLU HB2 H 2.062 0.012 2 956 97 97 GLU HB3 H 2.014 0.018 2 957 97 97 GLU HG2 H 2.293 0.006 2 958 97 97 GLU HG3 H 2.210 0.007 2 959 97 97 GLU CA C 56.513 0.179 1 960 97 97 GLU CB C 29.665 0.000 1 961 97 97 GLU CG C 36.456 0.230 1 962 97 97 GLU N N 116.830 0.020 1 963 98 98 PHE H H 7.946 0.015 1 964 98 98 PHE HA H 4.924 0.005 1 965 98 98 PHE HB2 H 3.324 0.009 2 966 98 98 PHE HB3 H 3.138 0.008 2 967 98 98 PHE HD1 H 6.912 0.005 3 968 98 98 PHE HD2 H 6.912 0.005 3 969 98 98 PHE HE1 H 7.084 0.008 3 970 98 98 PHE HE2 H 7.084 0.008 3 971 98 98 PHE HZ H 6.662 0.005 1 972 98 98 PHE CA C 52.627 0.000 1 973 98 98 PHE CB C 37.951 0.149 1 974 98 98 PHE N N 120.719 0.011 1 975 99 99 PRO HA H 4.795 0.005 1 976 99 99 PRO HB2 H 2.467 0.004 2 977 99 99 PRO HB3 H 2.276 0.004 2 978 99 99 PRO HD2 H 4.086 0.009 2 979 99 99 PRO HD3 H 3.439 0.004 2 980 99 99 PRO HG2 H 2.198 0.004 2 981 99 99 PRO HG3 H 1.994 0.006 2 982 99 99 PRO CB C 32.432 0.107 1 983 99 99 PRO CD C 50.498 0.048 1 984 99 99 PRO CG C 27.605 0.114 1 985 100 100 ARG HA H 3.812 0.003 1 986 100 100 ARG HB2 H 1.999 0.007 2 987 100 100 ARG HB3 H 1.866 0.010 2 988 100 100 ARG HD2 H 3.234 0.009 2 989 100 100 ARG HD3 H 3.234 0.009 2 990 100 100 ARG HG2 H 1.782 0.007 2 991 100 100 ARG HG3 H 1.618 0.002 2 992 100 100 ARG CA C 60.732 0.065 1 993 100 100 ARG CB C 30.342 0.053 1 994 100 100 ARG CD C 43.322 0.056 1 995 100 100 ARG CG C 27.119 0.222 1 996 101 101 ASP H H 9.132 0.013 1 997 101 101 ASP HA H 4.351 0.007 1 998 101 101 ASP HB2 H 2.681 0.002 2 999 101 101 ASP HB3 H 2.562 0.003 2 1000 101 101 ASP CA C 57.136 0.055 1 1001 101 101 ASP CB C 39.323 0.077 1 1002 101 101 ASP N N 116.247 0.035 1 1003 102 102 LEU H H 7.308 0.007 1 1004 102 102 LEU HA H 4.128 0.018 1 1005 102 102 LEU HB2 H 1.181 0.004 2 1006 102 102 LEU HB3 H 0.890 0.012 2 1007 102 102 LEU HD1 H 0.460 0.008 . 1008 102 102 LEU HD2 H 0.414 0.009 . 1009 102 102 LEU HG H 1.438 0.007 1 1010 102 102 LEU CB C 40.193 0.034 1 1011 102 102 LEU CD1 C 24.472 0.029 2 1012 102 102 LEU CD2 C 23.621 0.039 2 1013 102 102 LEU N N 120.330 0.022 1 1014 103 103 LYS H H 8.638 0.011 1 1015 103 103 LYS HA H 4.133 0.009 1 1016 103 103 LYS HB2 H 2.052 0.010 2 1017 103 103 LYS HB3 H 2.052 0.010 2 1018 103 103 LYS HE2 H 3.054 0.000 2 1019 103 103 LYS HE3 H 3.054 0.000 2 1020 103 103 LYS HG2 H 1.699 0.012 2 1021 103 103 LYS HG3 H 1.635 0.005 2 1022 103 103 LYS CA C 61.259 0.000 1 1023 103 103 LYS CG C 25.618 0.000 1 1024 103 103 LYS N N 122.393 0.028 1 1025 104 104 LYS H H 7.541 0.007 1 1026 104 104 LYS HA H 4.164 0.007 1 1027 104 104 LYS HB2 H 1.940 0.011 2 1028 104 104 LYS HB3 H 1.940 0.011 2 1029 104 104 LYS HD2 H 1.719 0.000 2 1030 104 104 LYS HD3 H 1.719 0.000 2 1031 104 104 LYS HE2 H 2.970 0.000 2 1032 104 104 LYS HE3 H 2.970 0.000 2 1033 104 104 LYS HG2 H 1.488 0.004 2 1034 104 104 LYS HG3 H 1.488 0.004 2 1035 104 104 LYS CA C 59.487 0.043 1 1036 104 104 LYS CB C 32.081 0.119 1 1037 104 104 LYS CD C 29.359 0.056 1 1038 104 104 LYS N N 117.511 0.019 1 1039 105 105 LYS H H 7.107 0.007 1 1040 105 105 LYS HA H 4.161 0.018 1 1041 105 105 LYS HB2 H 2.047 0.016 2 1042 105 105 LYS HB3 H 2.047 0.016 2 1043 105 105 LYS HD2 H 1.871 0.000 2 1044 105 105 LYS HD3 H 1.871 0.000 2 1045 105 105 LYS HE2 H 2.979 0.004 2 1046 105 105 LYS HE3 H 2.979 0.004 2 1047 105 105 LYS HG2 H 1.711 0.004 2 1048 105 105 LYS HG3 H 1.628 0.017 2 1049 105 105 LYS CA C 59.569 0.042 1 1050 105 105 LYS CB C 32.667 0.000 1 1051 105 105 LYS CG C 25.656 0.076 1 1052 105 105 LYS N N 119.280 0.021 1 1053 106 106 LEU H H 8.267 0.008 1 1054 106 106 LEU HA H 3.986 0.011 1 1055 106 106 LEU HB2 H 2.237 0.007 2 1056 106 106 LEU HB3 H 1.700 0.008 2 1057 106 106 LEU HD1 H 0.871 0.005 1 1058 106 106 LEU HD2 H 0.871 0.005 1 1059 106 106 LEU HG H 1.591 0.017 1 1060 106 106 LEU CB C 41.524 0.045 1 1061 106 106 LEU CD1 C 25.661 0.000 2 1062 106 106 LEU N N 121.587 0.142 1 1063 107 107 SER H H 8.605 0.008 1 1064 107 107 SER HA H 3.961 0.012 1 1065 107 107 SER HB2 H 3.968 0.015 2 1066 107 107 SER HB3 H 3.968 0.015 2 1067 107 107 SER CA C 62.518 0.109 1 1068 107 107 SER CB C 62.629 0.034 1 1069 107 107 SER N N 115.180 0.022 1 1070 108 108 ARG H H 7.651 0.010 1 1071 108 108 ARG HA H 4.145 0.011 1 1072 108 108 ARG HB2 H 2.042 0.000 2 1073 108 108 ARG HB3 H 1.939 0.005 2 1074 108 108 ARG HD2 H 3.219 0.005 2 1075 108 108 ARG HD3 H 3.219 0.005 2 1076 108 108 ARG HG2 H 1.787 0.005 2 1077 108 108 ARG HG3 H 1.618 0.000 2 1078 108 108 ARG CA C 59.426 0.150 1 1079 108 108 ARG CD C 43.420 0.000 1 1080 108 108 ARG CG C 27.864 0.046 1 1081 108 108 ARG N N 121.103 0.027 1 1082 109 109 VAL H H 7.765 0.005 1 1083 109 109 VAL HA H 3.555 0.002 1 1084 109 109 VAL HB H 2.466 0.011 1 1085 109 109 VAL HG1 H 1.256 0.014 . 1086 109 109 VAL HG2 H 0.939 0.014 . 1087 109 109 VAL CA C 66.937 0.032 1 1088 109 109 VAL CB C 31.527 0.026 1 1089 109 109 VAL CG1 C 23.583 0.102 2 1090 109 109 VAL CG2 C 20.797 0.008 2 1091 109 109 VAL N N 118.448 0.011 1 1092 110 110 VAL H H 8.296 0.004 1 1093 110 110 VAL HA H 3.416 0.004 1 1094 110 110 VAL HB H 2.197 0.008 1 1095 110 110 VAL HG1 H 0.887 0.008 . 1096 110 110 VAL HG2 H 0.991 0.004 . 1097 110 110 VAL CA C 67.728 0.011 1 1098 110 110 VAL CB C 31.582 0.162 1 1099 110 110 VAL CG1 C 21.087 0.000 2 1100 110 110 VAL CG2 C 24.268 0.019 2 1101 110 110 VAL N N 118.459 0.135 1 1102 111 111 ASN H H 8.242 0.010 1 1103 111 111 ASN HA H 4.425 0.008 1 1104 111 111 ASN HB2 H 2.923 0.014 2 1105 111 111 ASN HB3 H 2.833 0.006 2 1106 111 111 ASN HD21 H 7.475 0.015 2 1107 111 111 ASN HD22 H 6.915 0.002 2 1108 111 111 ASN CA C 56.858 0.271 1 1109 111 111 ASN CB C 38.233 0.040 1 1110 111 111 ASN N N 117.684 0.018 1 1111 111 111 ASN ND2 N 112.583 0.059 1 1112 112 112 ILE H H 8.186 0.012 1 1113 112 112 ILE HA H 3.781 0.010 1 1114 112 112 ILE HB H 1.938 0.008 1 1115 112 112 ILE HD1 H 0.678 0.016 1 1116 112 112 ILE HG12 H 1.675 0.011 2 1117 112 112 ILE HG13 H 1.035 0.005 2 1118 112 112 ILE HG2 H 0.786 0.016 1 1119 112 112 ILE CA C 64.849 0.053 1 1120 112 112 ILE CB C 37.893 0.025 1 1121 112 112 ILE CD1 C 14.085 0.171 1 1122 112 112 ILE CG1 C 29.214 0.134 1 1123 112 112 ILE N N 122.567 0.044 1 1124 113 113 LEU H H 8.344 0.012 1 1125 113 113 LEU HA H 3.717 0.006 1 1126 113 113 LEU HB2 H 2.119 0.013 2 1127 113 113 LEU HB3 H 1.025 0.015 2 1128 113 113 LEU HD1 H 0.777 0.010 . 1129 113 113 LEU HD2 H 0.673 0.011 . 1130 113 113 LEU HG H 2.090 0.013 1 1131 113 113 LEU CA C 57.415 0.067 1 1132 113 113 LEU CB C 41.741 0.204 1 1133 113 113 LEU CD1 C 25.832 0.035 2 1134 113 113 LEU CD2 C 23.614 0.100 2 1135 113 113 LEU CG C 25.975 0.011 1 1136 113 113 LEU N N 119.672 0.183 1 1137 114 114 LYS H H 8.443 0.004 1 1138 114 114 LYS HA H 4.023 0.008 1 1139 114 114 LYS HB2 H 2.042 0.014 2 1140 114 114 LYS HB3 H 1.862 0.013 2 1141 114 114 LYS HG2 H 1.630 0.005 2 1142 114 114 LYS HG3 H 1.329 0.004 2 1143 114 114 LYS CA C 59.417 0.000 1 1144 114 114 LYS CB C 32.728 0.140 1 1145 114 114 LYS CG C 25.075 0.011 1 1146 114 114 LYS N N 119.344 0.093 1 1147 115 115 GLU H H 8.576 0.004 1 1148 115 115 GLU HA H 3.990 0.004 1 1149 115 115 GLU HB2 H 2.160 0.005 2 1150 115 115 GLU HB3 H 2.061 0.003 2 1151 115 115 GLU HG2 H 2.356 0.006 2 1152 115 115 GLU HG3 H 2.279 0.005 2 1153 115 115 GLU CA C 59.076 0.000 1 1154 115 115 GLU CB C 29.732 0.000 1 1155 115 115 GLU CG C 36.284 0.117 1 1156 115 115 GLU N N 121.437 0.031 1 1157 116 116 ARG H H 7.862 0.010 1 1158 116 116 ARG HA H 4.255 0.007 1 1159 116 116 ARG HB2 H 1.950 0.011 2 1160 116 116 ARG HB3 H 1.496 0.002 2 1161 116 116 ARG HD2 H 3.018 0.007 2 1162 116 116 ARG HD3 H 2.797 0.013 2 1163 116 116 ARG HG2 H 1.764 0.006 2 1164 116 116 ARG HG3 H 1.576 0.019 2 1165 116 116 ARG CA C 55.745 0.133 1 1166 116 116 ARG CB C 29.311 0.077 1 1167 116 116 ARG CD C 43.267 0.123 1 1168 116 116 ARG CG C 28.395 0.000 1 1169 116 116 ARG N N 114.183 0.081 1 1170 117 117 ASN H H 7.825 0.002 1 1171 117 117 ASN HA H 4.445 0.004 1 1172 117 117 ASN HB2 H 2.919 0.007 2 1173 117 117 ASN HB3 H 2.637 0.001 2 1174 117 117 ASN HD21 H 7.427 0.001 2 1175 117 117 ASN HD22 H 6.759 0.002 2 1176 117 117 ASN CA C 54.265 0.144 1 1177 117 117 ASN CB C 37.002 0.217 1 1178 117 117 ASN N N 115.457 0.025 1 1179 117 117 ASN ND2 N 112.941 0.012 1 1180 118 118 ILE H H 7.548 0.002 1 1181 118 118 ILE HA H 3.457 0.007 1 1182 118 118 ILE HB H 1.252 0.014 1 1183 118 118 ILE HD1 H 0.471 0.008 1 1184 118 118 ILE HG12 H 1.372 0.003 2 1185 118 118 ILE HG13 H 1.033 0.017 2 1186 118 118 ILE HG2 H -0.006 0.008 1 1187 118 118 ILE CA C 61.287 0.126 1 1188 118 118 ILE CB C 36.523 0.027 1 1189 118 118 ILE CD1 C 10.080 0.000 1 1190 118 118 ILE CG1 C 27.401 0.100 1 1191 118 118 ILE CG2 C 16.682 0.016 1 1192 118 118 ILE N N 116.820 0.020 1 1193 119 119 PHE H H 8.163 0.008 1 1194 119 119 PHE HA H 5.209 0.017 1 1195 119 119 PHE HB2 H 3.388 0.015 2 1196 119 119 PHE HB3 H 2.636 0.010 2 1197 119 119 PHE HD1 H 7.208 0.013 3 1198 119 119 PHE HD2 H 7.208 0.013 3 1199 119 119 PHE HE1 H 7.154 0.004 3 1200 119 119 PHE HE2 H 7.154 0.004 3 1201 119 119 PHE HZ H 6.998 0.008 1 1202 119 119 PHE CA C 53.854 0.027 1 1203 119 119 PHE CB C 42.374 0.017 1 1204 119 119 PHE N N 115.452 0.030 1 1205 120 120 SER H H 8.651 0.014 1 1206 120 120 SER HA H 4.346 0.002 1 1207 120 120 SER HB2 H 4.347 0.003 2 1208 120 120 SER HB3 H 4.104 0.009 2 1209 120 120 SER CB C 64.702 0.057 1 1210 120 120 SER N N 115.844 0.016 1 1211 121 121 LYS H H 8.725 0.014 1 1212 121 121 LYS HA H 3.935 0.015 1 1213 121 121 LYS HB2 H 1.864 0.005 2 1214 121 121 LYS HB3 H 1.787 0.005 2 1215 121 121 LYS HE2 H 3.001 0.006 2 1216 121 121 LYS HE3 H 3.001 0.006 2 1217 121 121 LYS HG2 H 1.554 0.002 2 1218 121 121 LYS HG3 H 1.470 0.002 2 1219 121 121 LYS CA C 59.449 0.019 1 1220 121 121 LYS CB C 31.985 0.019 1 1221 121 121 LYS CG C 24.888 0.027 1 1222 121 121 LYS N N 121.034 0.038 1 1223 122 122 GLN H H 8.341 0.011 1 1224 122 122 GLN HA H 3.957 0.004 1 1225 122 122 GLN HB2 H 2.138 0.012 2 1226 122 122 GLN HB3 H 1.932 0.003 2 1227 122 122 GLN HE21 H 7.725 0.002 2 1228 122 122 GLN HE22 H 6.855 0.005 2 1229 122 122 GLN HG2 H 2.410 0.003 2 1230 122 122 GLN HG3 H 2.360 0.003 2 1231 122 122 GLN CB C 28.280 0.000 1 1232 122 122 GLN N N 117.701 0.024 1 1233 122 122 GLN NE2 N 114.550 0.050 1 1234 123 123 VAL H H 7.370 0.002 1 1235 123 123 VAL HA H 3.659 0.004 1 1236 123 123 VAL HB H 2.189 0.008 1 1237 123 123 VAL HG1 H 0.909 0.006 . 1238 123 123 VAL HG2 H 0.598 0.016 . 1239 123 123 VAL CA C 67.057 0.099 1 1240 123 123 VAL CB C 31.666 0.005 1 1241 123 123 VAL CG1 C 23.200 0.000 2 1242 123 123 VAL CG2 C 22.234 0.210 2 1243 123 123 VAL N N 120.980 0.008 1 1244 124 124 VAL H H 8.338 0.018 1 1245 124 124 VAL HA H 3.417 0.004 1 1246 124 124 VAL HB H 2.137 0.005 1 1247 124 124 VAL HG1 H 1.086 0.007 . 1248 124 124 VAL HG2 H 0.913 0.011 . 1249 124 124 VAL CA C 67.664 0.085 1 1250 124 124 VAL CB C 31.363 0.103 1 1251 124 124 VAL CG1 C 24.089 0.012 2 1252 124 124 VAL CG2 C 21.752 0.103 2 1253 124 124 VAL N N 119.438 0.101 1 1254 125 125 ASN H H 8.300 0.010 1 1255 125 125 ASN HA H 4.440 0.002 1 1256 125 125 ASN HB2 H 2.904 0.012 2 1257 125 125 ASN HB3 H 2.824 0.003 2 1258 125 125 ASN HD21 H 7.577 0.003 2 1259 125 125 ASN HD22 H 6.840 0.002 2 1260 125 125 ASN CA C 56.582 0.041 1 1261 125 125 ASN CB C 38.216 0.000 1 1262 125 125 ASN N N 118.383 0.126 1 1263 125 125 ASN ND2 N 111.676 0.019 1 1264 126 126 ASP H H 8.262 0.003 1 1265 126 126 ASP HA H 4.369 0.004 1 1266 126 126 ASP HB2 H 2.951 0.006 2 1267 126 126 ASP HB3 H 2.483 0.006 2 1268 126 126 ASP CA C 57.517 0.028 1 1269 126 126 ASP CB C 39.630 0.043 1 1270 126 126 ASP N N 121.715 0.155 1 1271 127 127 ILE H H 8.956 0.002 1 1272 127 127 ILE HA H 3.417 0.006 1 1273 127 127 ILE HB H 2.090 0.010 1 1274 127 127 ILE HD1 H 0.645 0.013 1 1275 127 127 ILE HG12 H 2.021 0.007 2 1276 127 127 ILE HG13 H 0.467 0.005 2 1277 127 127 ILE HG2 H 0.794 0.007 1 1278 127 127 ILE CA C 66.472 0.024 1 1279 127 127 ILE CB C 38.317 0.017 1 1280 127 127 ILE CD1 C 14.305 0.022 1 1281 127 127 ILE CG1 C 28.113 0.011 1 1282 127 127 ILE CG2 C 17.774 0.096 1 1283 127 127 ILE N N 123.359 0.019 1 1284 128 128 GLU H H 8.690 0.005 1 1285 128 128 GLU HA H 3.815 0.004 1 1286 128 128 GLU HB2 H 2.212 0.006 2 1287 128 128 GLU HB3 H 1.950 0.003 2 1288 128 128 GLU HG2 H 2.568 0.003 2 1289 128 128 GLU HG3 H 2.045 0.003 2 1290 128 128 GLU CA C 60.715 0.035 1 1291 128 128 GLU CB C 29.735 0.000 1 1292 128 128 GLU CG C 37.507 0.135 1 1293 128 128 GLU N N 118.594 0.018 1 1294 129 129 ARG H H 8.331 0.007 1 1295 129 129 ARG HA H 4.054 0.008 1 1296 129 129 ARG HB2 H 1.913 0.003 2 1297 129 129 ARG HB3 H 1.913 0.003 2 1298 129 129 ARG HD2 H 3.201 0.004 2 1299 129 129 ARG HD3 H 3.201 0.004 2 1300 129 129 ARG HG2 H 1.772 0.009 2 1301 129 129 ARG HG3 H 1.615 0.004 2 1302 129 129 ARG CA C 59.448 0.001 1 1303 129 129 ARG CB C 30.016 0.229 1 1304 129 129 ARG CD C 43.196 0.000 1 1305 129 129 ARG CG C 27.505 0.013 1 1306 129 129 ARG N N 119.554 0.132 1 1307 130 130 SER H H 8.028 0.011 1 1308 130 130 SER HA H 4.235 0.003 1 1309 130 130 SER HB2 H 3.977 0.005 2 1310 130 130 SER HB3 H 3.884 0.004 2 1311 130 130 SER CA C 61.424 0.010 1 1312 130 130 SER CB C 62.596 0.000 1 1313 130 130 SER N N 116.444 0.014 1 1314 131 131 LEU H H 8.139 0.016 1 1315 131 131 LEU HA H 4.157 0.008 1 1316 131 131 LEU HB2 H 1.784 0.007 2 1317 131 131 LEU HB3 H 1.499 0.011 2 1318 131 131 LEU HD1 H 0.788 0.008 . 1319 131 131 LEU HD2 H 0.645 0.004 . 1320 131 131 LEU HG H 1.838 0.003 1 1321 131 131 LEU CA C 57.035 0.151 1 1322 131 131 LEU CB C 41.513 0.147 1 1323 131 131 LEU CD1 C 25.820 0.033 2 1324 131 131 LEU CD2 C 23.617 0.124 2 1325 131 131 LEU CG C 26.800 0.000 1 1326 131 131 LEU N N 121.088 0.191 1 1327 132 132 ALA H H 7.481 0.007 1 1328 132 132 ALA HA H 4.172 0.002 1 1329 132 132 ALA HB H 1.430 0.011 1 1330 132 132 ALA CA C 53.284 0.027 1 1331 132 132 ALA CB C 18.693 0.108 1 1332 132 132 ALA N N 120.768 0.010 1 1333 133 133 ALA H H 7.626 0.002 1 1334 133 133 ALA HA H 4.172 0.000 1 1335 133 133 ALA HB H 1.387 0.011 1 1336 133 133 ALA CA C 53.278 0.000 1 1337 133 133 ALA CB C 18.951 0.075 1 1338 133 133 ALA N N 121.141 0.003 1 1339 134 134 ALA H H 7.750 0.004 1 1340 134 134 ALA HA H 4.254 0.002 1 1341 134 134 ALA HB H 1.385 0.005 1 1342 134 134 ALA CA C 52.572 0.010 1 1343 134 134 ALA CB C 18.950 0.106 1 1344 134 134 ALA N N 121.043 0.045 1 1345 135 135 LEU H H 7.876 0.018 1 1346 135 135 LEU HA H 4.248 0.004 1 1347 135 135 LEU HB2 H 1.613 0.005 2 1348 135 135 LEU HB3 H 1.509 0.006 2 1349 135 135 LEU HD1 H 0.883 0.007 . 1350 135 135 LEU HD2 H 0.825 0.008 . 1351 135 135 LEU HG H 1.611 0.000 1 1352 135 135 LEU CA C 55.190 0.044 1 1353 135 135 LEU CB C 42.326 0.149 1 1354 135 135 LEU CD1 C 24.453 0.000 2 1355 135 135 LEU CD2 C 23.390 0.000 2 1356 135 135 LEU CG C 27.000 0.000 1 1357 135 135 LEU N N 120.071 0.025 1 1358 136 136 GLU H H 8.111 0.007 1 1359 136 136 GLU HA H 4.181 0.000 1 1360 136 136 GLU HB2 H 1.873 0.023 2 1361 136 136 GLU HG2 H 2.197 0.009 2 1362 136 136 GLU HG3 H 2.108 0.007 2 1363 136 136 GLU CA C 56.459 0.000 1 1364 136 136 GLU CG C 36.113 0.000 1 1365 136 136 GLU N N 120.772 0.023 1 stop_ save_