data_5912 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The 3D solution structure of the C-terminal region of Ku86 ; _BMRB_accession_number 5912 _BMRB_flat_file_name bmr5912.str _Entry_type original _Submission_date 2003-08-20 _Accession_date 2003-08-20 _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 Harris R. . . 2 Esposito D. . . 3 Sankar A. . . 4 Maman J. D. . 5 Hinks J. A. . 6 Pearl L. H. . 7 Driscoll P. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 719 "13C chemical shifts" 535 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-05-15 original author . stop_ _Original_release_date 2004-05-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The 3D solution structure of the C-terminal region of Ku86 (Ku86CTR)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14672664 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harris R. . . 2 Esposito D. . . 3 Sankar A. . . 4 Maman J. D. . 5 Hinks J. A. . 6 Pearl L. H. . 7 Driscoll P. C. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 335 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 573 _Page_last 582 _Year 2004 _Details . loop_ _Keyword Ku 'DNA repair' 'protein structure' 'NMR spectroscopy' DNA-PK Ku86 Ku80 stop_ save_ ################################## # Molecular system description # ################################## save_system_helicase_II _Saveframe_category molecular_system _Mol_system_name 'ATP-dependent DNA helicase II, 80 kDa subunit' _Abbreviation_common 'ATP-dependent DNA helicase II, 80 kDa subunit' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH2-SH3 adapter protein drk' $helicase_II stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_helicase_II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C-terminal region of Ku86' _Abbreviation_common ku86ctr _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; GPVNPAENFRVLVKQKKASF EEASNQLINHIEQFLDTNET PYFMKSIDCIRAFREEAIKF SEEQRFNNFLKALQEKVEIK QLNHFWEIVVQDGITLITKE EASGSSVTAEEAKKFLAPKD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 VAL 4 ASN 5 PRO 6 ALA 7 GLU 8 ASN 9 PHE 10 ARG 11 VAL 12 LEU 13 VAL 14 LYS 15 GLN 16 LYS 17 LYS 18 ALA 19 SER 20 PHE 21 GLU 22 GLU 23 ALA 24 SER 25 ASN 26 GLN 27 LEU 28 ILE 29 ASN 30 HIS 31 ILE 32 GLU 33 GLN 34 PHE 35 LEU 36 ASP 37 THR 38 ASN 39 GLU 40 THR 41 PRO 42 TYR 43 PHE 44 MET 45 LYS 46 SER 47 ILE 48 ASP 49 CYS 50 ILE 51 ARG 52 ALA 53 PHE 54 ARG 55 GLU 56 GLU 57 ALA 58 ILE 59 LYS 60 PHE 61 SER 62 GLU 63 GLU 64 GLN 65 ARG 66 PHE 67 ASN 68 ASN 69 PHE 70 LEU 71 LYS 72 ALA 73 LEU 74 GLN 75 GLU 76 LYS 77 VAL 78 GLU 79 ILE 80 LYS 81 GLN 82 LEU 83 ASN 84 HIS 85 PHE 86 TRP 87 GLU 88 ILE 89 VAL 90 VAL 91 GLN 92 ASP 93 GLY 94 ILE 95 THR 96 LEU 97 ILE 98 THR 99 LYS 100 GLU 101 GLU 102 ALA 103 SER 104 GLY 105 SER 106 SER 107 VAL 108 THR 109 ALA 110 GLU 111 GLU 112 ALA 113 LYS 114 LYS 115 PHE 116 LEU 117 ALA 118 PRO 119 LYS 120 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 5221 Ku86CTR 100.00 184 99.17 99.17 1.92e-79 BMRB 5907 Ku80_CTD 100.00 152 99.17 99.17 1.30e-79 PDB 1Q2Z "The 3d Solution Structure Of The C-Terminal Region Of Ku86" 100.00 120 100.00 100.00 2.94e-80 PDB 1RW2 "Three-Dimensional Structure Of Ku80 Ctd" 100.00 152 99.17 99.17 1.30e-79 DBJ BAD96323 "ATP-dependent DNA helicase II variant [Homo sapiens]" 100.00 732 99.17 99.17 7.62e-73 DBJ BAF83429 "unnamed protein product [Homo sapiens]" 100.00 732 99.17 99.17 7.78e-73 DBJ BAH24115 "X-ray repair complementing defective repair in Chinese hamster cells 5 [synthetic construct]" 100.00 732 99.17 99.17 7.86e-73 EMBL CAA40736 "nuclear factor IV [Homo sapiens]" 100.00 628 99.17 99.17 1.56e-73 GB AAA36154 "Ku (p70/p80) subunit [Homo sapiens]" 100.00 732 99.17 99.17 7.86e-73 GB AAA59475 "Ku antigen [Homo sapiens]" 100.00 732 99.17 99.17 7.86e-73 GB AAH19027 "X-ray repair complementing defective repair in Chinese hamster cells 5 (double-strand-break rejoining) [Homo sapiens]" 100.00 732 99.17 99.17 7.86e-73 GB AAH95442 "X-ray repair complementing defective repair in Chinese hamster cells 5 (double-strand-break rejoining) [Homo sapiens]" 100.00 732 99.17 99.17 7.86e-73 GB AAR11279 "Ku autoantigen [Pan troglodytes]" 95.83 138 99.13 100.00 1.26e-74 REF NP_066964 "X-ray repair cross-complementing protein 5 [Homo sapiens]" 100.00 732 99.17 99.17 7.86e-73 REF XP_001151873 "PREDICTED: X-ray repair cross-complementing protein 5 [Pan troglodytes]" 100.00 827 98.33 99.17 8.56e-72 REF XP_003254095 "PREDICTED: X-ray repair cross-complementing protein 5 [Nomascus leucogenys]" 100.00 732 97.50 99.17 5.94e-72 REF XP_004033222 "PREDICTED: X-ray repair cross-complementing protein 5 [Gorilla gorilla gorilla]" 100.00 732 98.33 99.17 2.96e-72 REF XP_005246893 "PREDICTED: X-ray repair cross-complementing protein 5 isoform X1 [Homo sapiens]" 100.00 827 99.17 99.17 2.26e-72 SP P13010 "RecName: Full=X-ray repair cross-complementing protein 5; AltName: Full=86 kDa subunit of Ku antigen; AltName: Full=ATP-depende" 100.00 732 99.17 99.17 7.86e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $helicase_II Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $helicase_II 'recombinant technology' 'E. coli' Escherichia coli BL21START PRSET-B 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 $helicase_II 1 mM [U-15N] Phosphate 20 mM . NaCl 100 mM . NaN3 1 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $helicase_II 1 mM '[U-13C; U-15N]' Phosphate 20 mM . NaCl 100 mM . NaN3 1 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $helicase_II 1 mM [U-15N] Phosphate 20 mM . NaCl 100 mM . NaN3 1 mM . 'n-octyl-penta(ethylene glycol):octanol 0.96:1' 5 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_ANSIG _Saveframe_category software _Name ANSIG _Version 1.0.3 loop_ _Task 'data analysis' stop_ _Details 'Kraulis, P.J.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1 loop_ _Task processing stop_ _Details 'Delaglio, F.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details 'Brunger, A.T.' save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task collection stop_ _Details varian save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_IPAP_3 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . n/a temperature 298 . K 'ionic strength' 100 . mM pressure 1 . atm stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . n/a temperature 293 . K 'ionic strength' 100 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SH2-SH3 adapter protein drk' _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 . 1 GLY N N 106.124 0.05 1 2 . 1 GLY H H 7.933 0.005 1 3 . 1 GLY CA C 43.484 0.4 1 4 . 1 GLY HA2 H 3.949 0.02 1 5 . 2 PRO CA C 62.794 0.4 1 6 . 2 PRO HA H 4.516 0.02 1 7 . 2 PRO C C 177.11 0.05 1 8 . 2 PRO CB C 32.349 0.4 1 9 . 2 PRO HB2 H 1.852 0.02 2 10 . 2 PRO HB3 H 2.283 0.02 2 11 . 2 PRO CG C 27.095 0.4 1 12 . 2 PRO CD C 49.635 0.4 1 13 . 2 PRO HG2 H 1.96 0.02 1 14 . 2 PRO HG3 H 1.96 0.02 1 15 . 2 PRO HD2 H 3.549 0.02 1 16 . 2 PRO HD3 H 3.549 0.02 1 17 . 3 VAL N N 121.149 0.05 1 18 . 3 VAL H H 8.389 0.005 1 19 . 3 VAL CA C 62.968 0.4 1 20 . 3 VAL HA H 4.056 0.02 1 21 . 3 VAL C C 175.926 0.05 1 22 . 3 VAL CB C 32.653 0.4 1 23 . 3 VAL HB H 2.027 0.02 1 24 . 3 VAL CG1 C 20.994 0.4 2 25 . 3 VAL HG1 H 0.905 0.02 2 26 . 3 VAL CG2 C 20.959 0.4 2 27 . 3 VAL HG2 H 0.966 0.02 2 28 . 4 ASN N N 123.395 0.05 1 29 . 4 ASN H H 8.672 0.005 1 30 . 4 ASN CA C 50.702 0.4 1 31 . 4 ASN HA H 5.033 0.02 1 32 . 4 ASN C C 173.906 0.05 1 33 . 4 ASN CB C 38.811 0.4 1 34 . 4 ASN HB2 H 2.812 0.02 2 35 . 4 ASN HB3 H 3.077 0.02 2 36 . 4 ASN ND2 N 114.13 0.05 1 37 . 4 ASN HD21 H 7.264 0.005 2 38 . 4 ASN HD22 H 7.793 0.005 2 39 . 5 PRO CA C 65.02 0.4 1 40 . 5 PRO HA H 4.119 0.02 1 41 . 5 PRO C C 178.849 0.05 1 42 . 5 PRO CB C 31.927 0.4 1 43 . 5 PRO HB2 H 1.824 0.02 2 44 . 5 PRO HB3 H 1.9 0.02 2 45 . 5 PRO CG C 27.569 0.4 1 46 . 5 PRO HG2 H 1.506 0.02 2 47 . 5 PRO HG3 H 1.881 0.02 2 48 . 5 PRO CD C 50.605 0.4 1 49 . 5 PRO HD2 H 3.883 0.02 2 50 . 5 PRO HD3 H 3.92 0.02 2 51 . 6 ALA N N 121.461 0.05 1 52 . 6 ALA H H 8.241 0.005 1 53 . 6 ALA CA C 55.942 0.4 1 54 . 6 ALA HA H 4.017 0.02 1 55 . 6 ALA C C 178.692 0.05 1 56 . 6 ALA CB C 18.64 0.4 1 57 . 6 ALA HB H 1.566 0.02 1 58 . 7 GLU N N 117.163 0.05 1 59 . 7 GLU H H 7.304 0.005 1 60 . 7 GLU C C 179 0.05 1 61 . 7 GLU CA C 58.57 0.4 1 62 . 7 GLU HA H 4.139 0.02 1 63 . 7 GLU CB C 29.657 0.4 1 64 . 7 GLU CG C 35.864 0.4 1 65 . 7 GLU HB2 H 2.027 0.02 1 66 . 7 GLU HB3 H 2.027 0.02 1 67 . 7 GLU HG2 H 2.321 0.02 1 68 . 7 GLU HG3 H 2.321 0.02 1 69 . 8 ASN N N 117.096 0.05 1 70 . 8 ASN H H 8.18 0.005 1 71 . 8 ASN C C 176.815 0.05 1 72 . 8 ASN CA C 55.921 0.4 1 73 . 8 ASN HA H 4.296 0.02 1 74 . 8 ASN CB C 38.879 0.4 1 75 . 8 ASN ND2 N 112.91 0.05 1 76 . 8 ASN HD21 H 6.8 0.02 2 77 . 8 ASN HD22 H 7.749 0.02 2 78 . 8 ASN HB2 H 2.709 0.02 1 79 . 8 ASN HB3 H 2.709 0.02 1 80 . 9 PHE N N 118.502 0.05 1 81 . 9 PHE H H 7.724 0.005 1 82 . 9 PHE C C 175.381 0.05 1 83 . 9 PHE CA C 60.733 0.4 1 84 . 9 PHE HA H 4.227 0.02 1 85 . 9 PHE CB C 39.659 0.4 1 86 . 9 PHE HB2 H 3.225 0.02 1 87 . 9 PHE HB3 H 3.225 0.02 1 88 . 9 PHE CD2 C 132.504 0.05 1 89 . 9 PHE HD2 H 6.893 0.005 1 90 . 9 PHE CE2 C 130.422 0.05 1 91 . 9 PHE HE2 H 6.607 0.005 1 92 . 9 PHE CZ C 128.803 0.05 1 93 . 9 PHE HZ H 6.808 0.005 1 94 . 10 ARG N N 116.715 0.05 1 95 . 10 ARG H H 7.573 0.005 1 96 . 10 ARG C C 178.941 0.05 1 97 . 10 ARG CA C 60.357 0.4 1 98 . 10 ARG HA H 3.376 0.02 1 99 . 10 ARG CB C 30.745 0.4 1 100 . 10 ARG HB2 H 1.738 0.02 2 101 . 10 ARG HB3 H 1.99 0.02 2 102 . 10 ARG CG C 29.57 0.4 1 103 . 10 ARG HG2 H 1.698 0.02 2 104 . 10 ARG HG3 H 2.209 0.02 2 105 . 10 ARG CD C 44.265 0.4 1 106 . 10 ARG HD2 H 3.204 0.02 2 107 . 10 ARG HD3 H 3.322 0.02 2 108 . 10 ARG HE H 7.926 0.02 1 109 . 11 VAL N N 118.025 0.05 1 110 . 11 VAL H H 7.915 0.005 1 111 . 11 VAL C C 178.304 0.05 1 112 . 11 VAL CA C 66.53 0.4 1 113 . 11 VAL HA H 3.575 0.02 1 114 . 11 VAL CB C 31.73 0.4 1 115 . 11 VAL HB H 2.117 0.02 1 116 . 11 VAL CG1 C 21.155 0.4 2 117 . 11 VAL HG1 H 0.858 0.02 2 118 . 11 VAL CG2 C 22.934 0.4 2 119 . 11 VAL HG2 H 1.057 0.02 2 120 . 12 LEU N N 119.394 0.05 1 121 . 12 LEU H H 8.02 0.005 1 122 . 12 LEU C C 180.353 0.05 1 123 . 12 LEU CA C 58.505 0.4 1 124 . 12 LEU HA H 3.814 0.02 1 125 . 12 LEU CB C 42.514 0.4 1 126 . 12 LEU HB2 H 1.131 0.02 2 127 . 12 LEU HB3 H 1.793 0.02 2 128 . 12 LEU CG C 26.771 0.4 1 129 . 12 LEU HG H 1.753 0.02 1 130 . 12 LEU CD1 C 23.618 0.4 2 131 . 12 LEU HD1 H 0.755 0.02 2 132 . 12 LEU CD2 C 25.644 0.4 2 133 . 12 LEU HD2 H 0.812 0.02 2 134 . 13 VAL N N 110.43 0.05 1 135 . 13 VAL H H 7.437 0.005 1 136 . 13 VAL C C 178.999 0.05 1 137 . 13 VAL CA C 64.39 0.4 1 138 . 13 VAL HA H 3.792 0.02 1 139 . 13 VAL CB C 30.946 0.4 1 140 . 13 VAL HB H 1.594 0.02 1 141 . 13 VAL CG1 C 22.537 0.4 2 142 . 13 VAL HG1 H 0.162 0.02 2 143 . 13 VAL CG2 C 19.896 0.4 2 144 . 13 VAL HG2 H 0.373 0.02 2 145 . 14 LYS N N 120.965 0.05 1 146 . 14 LYS H H 7.975 0.005 1 147 . 14 LYS C C 178.875 0.05 1 148 . 14 LYS CA C 59.236 0.4 1 149 . 14 LYS HA H 4.213 0.02 1 150 . 14 LYS CB C 32.458 0.4 1 151 . 14 LYS CG C 25.606 0.4 1 152 . 14 LYS CD C 29.321 0.4 1 153 . 14 LYS CE C 41.994 0.4 1 154 . 14 LYS HB2 H 1.931 0.02 1 155 . 14 LYS HB3 H 1.931 0.02 1 156 . 14 LYS HG2 H 1.609 0.02 1 157 . 14 LYS HG3 H 1.609 0.02 1 158 . 14 LYS HD2 H 1.696 0.02 1 159 . 14 LYS HD3 H 1.696 0.02 1 160 . 14 LYS HE2 H 3.005 0.02 1 161 . 14 LYS HE3 H 3.005 0.02 1 162 . 15 GLN N N 114.847 0.05 1 163 . 15 GLN H H 8.048 0.005 1 164 . 15 GLN C C 175.826 0.05 1 165 . 15 GLN CA C 55.968 0.4 1 166 . 15 GLN HA H 4.314 0.02 1 167 . 15 GLN CB C 28.482 0.4 1 168 . 15 GLN HB2 H 2.023 0.02 2 169 . 15 GLN HB3 H 2.246 0.02 2 170 . 15 GLN CG C 34.368 0.4 1 171 . 15 GLN HG2 H 2.417 0.02 2 172 . 15 GLN HG3 H 2.569 0.02 2 173 . 15 GLN NE2 N 111.28 0.05 1 174 . 15 GLN HE21 H 6.812 0.02 2 175 . 15 GLN HE22 H 7.421 0.02 2 176 . 16 LYS N N 115.899 0.05 1 177 . 16 LYS H H 7.714 0.005 1 178 . 16 LYS C C 176.667 0.05 1 179 . 16 LYS CA C 57.297 0.4 1 180 . 16 LYS HA H 4.093 0.02 1 181 . 16 LYS CB C 29.787 0.4 1 182 . 16 LYS CG C 25.041 0.4 1 183 . 16 LYS CD C 29.332 0.4 1 184 . 16 LYS HD2 H 1.742 0.02 2 185 . 16 LYS HD3 H 1.956 0.02 2 186 . 16 LYS CE C 42.386 0.4 1 187 . 16 LYS HB2 H 1.941 0.02 1 188 . 16 LYS HB3 H 1.941 0.02 1 189 . 16 LYS HG2 H 1.421 0.02 1 190 . 16 LYS HG3 H 1.421 0.02 1 191 . 16 LYS HE2 H 3.061 0.02 1 192 . 16 LYS HE3 H 3.061 0.02 1 193 . 17 LYS N N 118.163 0.05 1 194 . 17 LYS H H 8.304 0.005 1 195 . 17 LYS C C 176.455 0.05 1 196 . 17 LYS CA C 56.921 0.4 1 197 . 17 LYS HA H 4.203 0.02 1 198 . 17 LYS CB C 33.382 0.4 1 199 . 17 LYS HB2 H 1.693 0.02 2 200 . 17 LYS HB3 H 1.952 0.02 2 201 . 17 LYS CG C 25.393 0.4 1 202 . 17 LYS HG2 H 0.76 0.02 2 203 . 17 LYS HG3 H 1.415 0.02 2 204 . 17 LYS CD C 28.882 0.4 1 205 . 17 LYS CE C 42.137 0.4 1 206 . 17 LYS HD2 H 1.685 0.02 1 207 . 17 LYS HD3 H 1.685 0.02 1 208 . 17 LYS HE2 H 2.963 0.02 1 209 . 17 LYS HE3 H 2.963 0.02 1 210 . 18 ALA N N 120.199 0.05 1 211 . 18 ALA H H 7.701 0.005 1 212 . 18 ALA C C 176.591 0.05 1 213 . 18 ALA CA C 50.947 0.4 1 214 . 18 ALA HA H 4.446 0.02 1 215 . 18 ALA CB C 22.141 0.4 1 216 . 18 ALA HB H 1.259 0.02 1 217 . 19 SER N N 115.765 0.05 1 218 . 19 SER H H 8.657 0.005 1 219 . 19 SER C C 174.49 0.05 1 220 . 19 SER CA C 57.301 0.4 1 221 . 19 SER HA H 4.424 0.02 1 222 . 19 SER CB C 64.4 0.4 1 223 . 19 SER HB2 H 4.025 0.02 2 224 . 19 SER HB3 H 4.332 0.02 2 225 . 20 PHE N N 124.588 0.05 1 226 . 20 PHE H H 9.215 0.005 1 227 . 20 PHE C C 179.785 0.05 1 228 . 20 PHE CA C 62.31 0.4 1 229 . 20 PHE HA H 3.65 0.02 1 230 . 20 PHE CB C 38.791 0.4 1 231 . 20 PHE HB2 H 3.039 0.02 1 232 . 20 PHE HB3 H 3.039 0.02 1 233 . 20 PHE CZ C 128.133 0.05 1 234 . 20 PHE HZ H 7.43 0.005 1 235 . 20 PHE CD2 C 132.504 0.05 1 236 . 20 PHE HD2 H 6.792 0.005 1 237 . 20 PHE CE2 C 131.024 0.05 1 238 . 20 PHE HE2 H 7.292 0.005 1 239 . 21 GLU N N 121.561 0.05 1 240 . 21 GLU H H 9.218 0.005 1 241 . 21 GLU C C 176.805 0.05 1 242 . 21 GLU CA C 60.644 0.4 1 243 . 21 GLU HA H 3.662 0.02 1 244 . 21 GLU CB C 30.037 0.4 1 245 . 21 GLU CG C 35.732 0.4 1 246 . 21 GLU HB2 H 2.167 0.02 1 247 . 21 GLU HB3 H 2.167 0.02 1 248 . 21 GLU HG2 H 2.151 0.02 1 249 . 21 GLU HG3 H 2.151 0.02 1 250 . 22 GLU N N 119.666 0.05 1 251 . 22 GLU H H 7.953 0.005 1 252 . 22 GLU C C 179.783 0.05 1 253 . 22 GLU CA C 59.386 0.4 1 254 . 22 GLU HA H 3.987 0.02 1 255 . 22 GLU CB C 29.777 0.4 1 256 . 22 GLU HB2 H 1.966 0.02 2 257 . 22 GLU HB3 H 2.105 0.02 2 258 . 22 GLU CG C 36.271 0.4 1 259 . 22 GLU HG2 H 2.231 0.02 1 260 . 22 GLU HG3 H 2.231 0.02 1 261 . 23 ALA N N 120.764 0.05 1 262 . 23 ALA H H 8.614 0.005 1 263 . 23 ALA C C 181.479 0.05 1 264 . 23 ALA CA C 54.851 0.4 1 265 . 23 ALA HA H 3.948 0.02 1 266 . 23 ALA CB C 18.798 0.4 1 267 . 23 ALA HB H 1.162 0.02 1 268 . 24 SER N N 114.833 0.05 1 269 . 24 SER H H 8.788 0.005 1 270 . 24 SER C C 175.471 0.05 1 271 . 24 SER CA C 61.924 0.4 1 272 . 24 SER HA H 3.366 0.02 1 273 . 24 SER CB C 62.393 0.4 1 274 . 24 SER HB2 H 3.073 0.02 2 275 . 24 SER HB3 H 3.134 0.02 2 276 . 25 ASN N N 123.484 0.05 1 277 . 25 ASN H H 8.226 0.005 1 278 . 25 ASN C C 178.651 0.05 1 279 . 25 ASN CA C 56.052 0.4 1 280 . 25 ASN HA H 4.399 0.02 1 281 . 25 ASN CB C 37.24 0.4 1 282 . 25 ASN HB2 H 2.702 0.02 2 283 . 25 ASN HB3 H 2.937 0.02 2 284 . 26 GLN N N 119.519 0.05 1 285 . 26 GLN H H 7.523 0.005 1 286 . 26 GLN C C 178.041 0.05 1 287 . 26 GLN CA C 58.59 0.4 1 288 . 26 GLN HA H 3.968 0.02 1 289 . 26 GLN CB C 28.608 0.4 1 290 . 26 GLN CG C 33.577 0.4 1 291 . 26 GLN HG2 H 2.255 0.02 2 292 . 26 GLN HG3 H 2.458 0.02 2 293 . 26 GLN HE21 H 6.751 0.02 1 294 . 26 GLN HB2 H 2.073 0.02 1 295 . 26 GLN HB3 H 2.073 0.02 1 296 . 27 LEU N N 121.521 0.05 1 297 . 27 LEU H H 7.495 0.005 1 298 . 27 LEU C C 178.79 0.05 1 299 . 27 LEU CA C 58.141 0.4 1 300 . 27 LEU HA H 4.009 0.02 1 301 . 27 LEU CB C 42.306 0.4 1 302 . 27 LEU HB2 H 1.051 0.02 2 303 . 27 LEU HB3 H 1.376 0.02 2 304 . 27 LEU CG C 25.93 0.4 1 305 . 27 LEU HG H 1.132 0.02 1 306 . 27 LEU CD1 C 24.183 0.4 2 307 . 27 LEU HD1 H -0.201 0.02 2 308 . 27 LEU CD2 C 23.944 0.4 2 309 . 27 LEU HD2 H 0.678 0.02 2 310 . 28 ILE N N 119.586 0.05 1 311 . 28 ILE H H 8.468 0.005 1 312 . 28 ILE C C 177.583 0.05 1 313 . 28 ILE CA C 66.14 0.4 1 314 . 28 ILE HA H 3.272 0.02 1 315 . 28 ILE CB C 38.394 0.4 1 316 . 28 ILE HB H 1.755 0.02 1 317 . 28 ILE CG1 C 29.389 0.4 1 318 . 28 ILE HG12 H 0.296 0.02 2 319 . 28 ILE HG13 H 1.272 0.02 2 320 . 28 ILE CG2 C 17.186 0.4 1 321 . 28 ILE HG2 H 0.943 0.02 1 322 . 28 ILE CD1 C 13.905 0.4 1 323 . 28 ILE HD1 H 0.803 0.02 1 324 . 29 ASN CA C 56.656 0.4 1 325 . 29 ASN HA H 4.385 0.02 1 326 . 29 ASN CB C 38.12 0.4 1 327 . 29 ASN HB2 H 2.629 0.02 2 328 . 29 ASN HB3 H 2.735 0.02 2 329 . 29 ASN N N 117.779 0.05 1 330 . 29 ASN H H 7.431 0.005 1 331 . 29 ASN C C 178.353 0.05 1 332 . 30 HIS CA C 60 0.4 1 333 . 30 HIS HA H 4.034 0.02 1 334 . 30 HIS CB C 29.532 0.4 1 335 . 30 HIS HB2 H 2.432 0.02 2 336 . 30 HIS HB3 H 3.212 0.02 2 337 . 30 HIS CD2 C 122.596 0.05 1 338 . 30 HIS HD2 H 6.868 0.005 2 339 . 30 HIS CE1 C 139.106 0.05 1 340 . 30 HIS HE1 H 7.681 0.005 1 341 . 30 HIS N N 118.585 0.05 1 342 . 30 HIS H H 7.601 0.005 1 343 . 30 HIS C C 177.098 0.05 1 344 . 31 ILE CA C 66.465 0.4 1 345 . 31 ILE HA H 3.659 0.02 1 346 . 31 ILE CB C 38.171 0.4 1 347 . 31 ILE HB H 2.215 0.02 1 348 . 31 ILE CG1 C 30.283 0.4 1 349 . 31 ILE HG12 H 1.121 0.02 2 350 . 31 ILE HG13 H 1.96 0.02 2 351 . 31 ILE CG2 C 16.766 0.4 1 352 . 31 ILE HG2 H 1.114 0.02 1 353 . 31 ILE CD1 C 14.845 0.4 1 354 . 31 ILE HD1 H 0.802 0.02 1 355 . 31 ILE N N 119.142 0.05 1 356 . 31 ILE H H 8.397 0.005 1 357 . 31 ILE C C 177.81 0.05 1 358 . 32 GLU CA C 60.552 0.4 1 359 . 32 GLU HA H 3.793 0.02 1 360 . 32 GLU CB C 29.252 0.4 1 361 . 32 GLU HB2 H 2.044 0.02 2 362 . 32 GLU HB3 H 2.104 0.02 2 363 . 32 GLU CG C 37.22 0.4 1 364 . 32 GLU HG2 H 2.103 0.02 2 365 . 32 GLU HG3 H 2.56 0.02 2 366 . 32 GLU N N 117.745 0.05 1 367 . 32 GLU H H 8.478 0.005 1 368 . 32 GLU C C 179.056 0.05 1 369 . 33 GLN HA H 4.055 0.02 1 370 . 33 GLN N N 118.354 0.05 1 371 . 33 GLN H H 7.71 0.005 1 372 . 33 GLN CA C 59.098 0.05 1 373 . 33 GLN C C 180.152 0.05 1 374 . 33 GLN CB C 28.318 0.05 1 375 . 33 GLN CG C 34.233 0.05 1 376 . 33 GLN HG2 H 2.294 0.005 2 377 . 33 GLN HG3 H 2.469 0.005 2 378 . 33 GLN HB2 H 2.04 0.005 1 379 . 33 GLN HB3 H 2.04 0.005 1 380 . 34 PHE CA C 57.48 0.4 1 381 . 34 PHE HA H 4.607 0.02 1 382 . 34 PHE CB C 37.574 0.4 1 383 . 34 PHE HB2 H 3.405 0.02 2 384 . 34 PHE HB3 H 3.761 0.02 2 385 . 34 PHE CZ C 129.149 0.05 1 386 . 34 PHE HZ H 7.198 0.005 1 387 . 34 PHE CD2 C 130.615 0.05 1 388 . 34 PHE HD2 H 7.236 0.005 1 389 . 34 PHE CE2 C 131.286 0.05 1 390 . 34 PHE HE2 H 7.36 0.005 1 391 . 34 PHE N N 119.385 0.05 1 392 . 34 PHE H H 8.47 0.005 1 393 . 34 PHE C C 179.895 0.05 1 394 . 35 LEU CA C 58.208 0.4 1 395 . 35 LEU HA H 4.133 0.02 1 396 . 35 LEU CB C 41.078 0.4 1 397 . 35 LEU HB2 H 1.341 0.02 2 398 . 35 LEU HB3 H 1.845 0.02 2 399 . 35 LEU CG C 26.027 0.4 1 400 . 35 LEU HG H 1.84 0.02 1 401 . 35 LEU CD1 C 22.117 0.4 2 402 . 35 LEU HD1 H 0 0.02 2 403 . 35 LEU CD2 C 25.305 0.4 2 404 . 35 LEU HD2 H 0.427 0.02 2 405 . 35 LEU N N 121.119 0.05 1 406 . 35 LEU H H 8.677 0.005 1 407 . 35 LEU C C 179.701 0.05 1 408 . 36 ASP CA C 56.296 0.4 1 409 . 36 ASP HA H 4.557 0.02 1 410 . 36 ASP CB C 40.954 0.4 1 411 . 36 ASP HB2 H 2.724 0.02 2 412 . 36 ASP HB3 H 2.798 0.02 2 413 . 36 ASP N N 117.876 0.05 1 414 . 36 ASP H H 7.776 0.005 1 415 . 36 ASP C C 177.973 0.05 1 416 . 37 THR CA C 64.172 0.4 1 417 . 37 THR HA H 4.052 0.02 1 418 . 37 THR CB C 70.182 0.4 1 419 . 37 THR HB H 4.066 0.02 1 420 . 37 THR CG2 C 20.559 0.4 1 421 . 37 THR HG2 H 1.001 0.02 1 422 . 37 THR N N 108.925 0.05 1 423 . 37 THR H H 7.397 0.005 1 424 . 37 THR C C 176.669 0.05 1 425 . 38 ASN CA C 54.629 0.4 1 426 . 38 ASN HA H 4.621 0.02 1 427 . 38 ASN CB C 39.043 0.4 1 428 . 38 ASN HB2 H 2.704 0.02 2 429 . 38 ASN HB3 H 3.381 0.02 2 430 . 38 ASN ND2 N 110.4 0.05 1 431 . 38 ASN HD21 H 6.884 0.02 2 432 . 38 ASN HD22 H 7.522 0.02 2 433 . 38 ASN N N 114.97 0.05 1 434 . 38 ASN H H 7.941 0.005 1 435 . 38 ASN C C 174.433 0.05 1 436 . 39 GLU CA C 54.845 0.4 1 437 . 39 GLU HA H 4.616 0.02 1 438 . 39 GLU CB C 33.43 0.4 1 439 . 39 GLU CG C 36.129 0.4 1 440 . 39 GLU HG2 H 2.208 0.02 2 441 . 39 GLU HG3 H 2.398 0.02 2 442 . 39 GLU HB2 H 2.072 0.02 1 443 . 39 GLU HB3 H 2.072 0.02 1 444 . 39 GLU N N 116.531 0.05 1 445 . 39 GLU H H 7.438 0.005 1 446 . 39 GLU C C 176.853 0.05 1 447 . 40 THR CA C 68.346 0.4 1 448 . 40 THR HA H 3.753 0.02 1 449 . 40 THR CB C 66.791 0.4 1 450 . 40 THR HB H 4.295 0.02 1 451 . 40 THR CG2 C 22.899 0.4 1 452 . 40 THR HG2 H 1.346 0.02 1 453 . 40 THR N N 120.44 0.05 1 454 . 40 THR H H 8.871 0.005 1 455 . 40 THR C C 176.745 0.05 1 456 . 41 PRO CA C 66.266 0.4 1 457 . 41 PRO HA H 4.27 0.02 1 458 . 41 PRO CB C 30.918 0.4 1 459 . 41 PRO HB2 H 1.37 0.02 2 460 . 41 PRO HB3 H 2.169 0.02 2 461 . 41 PRO CG C 28.598 0.4 1 462 . 41 PRO CD C 50.395 0.4 1 463 . 41 PRO HD2 H 3.657 0.02 2 464 . 41 PRO HD3 H 3.789 0.02 2 465 . 41 PRO HG2 H 1.932 0.02 1 466 . 41 PRO HG3 H 1.932 0.02 1 467 . 41 PRO C C 180.104 0.05 1 468 . 42 TYR CA C 61.482 0.4 1 469 . 42 TYR HA H 4.006 0.02 1 470 . 42 TYR CB C 38.051 0.4 1 471 . 42 TYR HB2 H 3.087 0.02 2 472 . 42 TYR HB3 H 3.14 0.02 2 473 . 42 TYR CD2 C 133.257 0.05 1 474 . 42 TYR HD2 H 6.905 0.005 1 475 . 42 TYR CE2 C 118.493 0.05 1 476 . 42 TYR HE2 H 6.866 0.005 1 477 . 42 TYR N N 115.147 0.05 1 478 . 42 TYR H H 6.987 0.005 1 479 . 42 TYR C C 179.74 0.05 1 480 . 43 PHE CA C 57.803 0.4 1 481 . 43 PHE HA H 4.737 0.02 1 482 . 43 PHE CB C 36.845 0.4 1 483 . 43 PHE HB2 H 3.435 0.02 2 484 . 43 PHE HB3 H 3.998 0.02 2 485 . 43 PHE CZ C 130.114 0.05 1 486 . 43 PHE HZ H 7.611 0.005 1 487 . 43 PHE CD2 C 129.867 0.05 1 488 . 43 PHE HD2 H 7.118 0.005 1 489 . 43 PHE CE2 C 131.954 0.05 1 490 . 43 PHE HE2 H 7.55 0.005 1 491 . 43 PHE N N 123.815 0.05 1 492 . 43 PHE H H 8.363 0.005 1 493 . 43 PHE C C 179.527 0.05 1 494 . 44 MET CA C 57.756 0.4 1 495 . 44 MET HA H 4.489 0.02 1 496 . 44 MET CB C 29.57 0.4 1 497 . 44 MET CG C 31.727 0.4 1 498 . 44 MET CE C 16.41 0.4 1 499 . 44 MET HE H 2.102 0.02 1 500 . 44 MET HB2 H 2.207 0.02 1 501 . 44 MET HB3 H 2.207 0.02 1 502 . 44 MET HG2 H 2.828 0.02 1 503 . 44 MET HG3 H 2.828 0.02 1 504 . 44 MET N N 117.288 0.05 1 505 . 44 MET H H 8.36 0.005 1 506 . 44 MET C C 180.027 0.05 1 507 . 45 LYS CA C 59.675 0.4 1 508 . 45 LYS HA H 4.27 0.02 1 509 . 45 LYS CB C 32.791 0.4 1 510 . 45 LYS HB2 H 1.388 0.02 2 511 . 45 LYS HB3 H 1.592 0.02 2 512 . 45 LYS CG C 25.395 0.4 1 513 . 45 LYS HG2 H 1.384 0.02 2 514 . 45 LYS HG3 H 1.451 0.02 2 515 . 45 LYS CD C 29.388 0.4 1 516 . 45 LYS HD2 H 1.088 0.02 2 517 . 45 LYS HD3 H 1.371 0.02 2 518 . 45 LYS CE C 41.89 0.4 1 519 . 45 LYS HE2 H 2.678 0.02 1 520 . 45 LYS HE3 H 2.678 0.02 1 521 . 45 LYS N N 120.249 0.05 1 522 . 45 LYS H H 7.528 0.005 1 523 . 45 LYS C C 180.372 0.05 1 524 . 46 SER CA C 64.375 0.4 1 525 . 46 SER HA H 4.429 0.02 1 526 . 46 SER CB C 63.463 0.4 1 527 . 46 SER HB2 H 4.097 0.02 2 528 . 46 SER HB3 H 4.677 0.02 2 529 . 46 SER N N 116.611 0.05 1 530 . 46 SER H H 8.25 0.005 1 531 . 46 SER C C 176.726 0.05 1 532 . 47 ILE CA C 63.976 0.4 1 533 . 47 ILE HA H 3.888 0.02 1 534 . 47 ILE CB C 35.768 0.4 1 535 . 47 ILE HB H 2.461 0.02 1 536 . 47 ILE CG1 C 27.983 0.4 1 537 . 47 ILE HG12 H 1.626 0.02 2 538 . 47 ILE HG13 H 1.759 0.02 2 539 . 47 ILE CG2 C 17.017 0.4 1 540 . 47 ILE HG2 H 0.947 0.02 1 541 . 47 ILE CD1 C 11.176 0.4 1 542 . 47 ILE HD1 H 0.606 0.02 1 543 . 47 ILE N N 123.667 0.05 1 544 . 47 ILE H H 8.207 0.005 1 545 . 47 ILE C C 177.988 0.05 1 546 . 48 ASP CA C 58.146 0.4 1 547 . 48 ASP HA H 4.503 0.02 1 548 . 48 ASP CB C 40.603 0.4 1 549 . 48 ASP HB2 H 2.814 0.02 2 550 . 48 ASP HB3 H 3.056 0.02 2 551 . 48 ASP N N 120.489 0.05 1 552 . 48 ASP H H 7.772 0.005 1 553 . 48 ASP C C 180.274 0.05 1 554 . 49 CYS CA C 64.37 0.4 1 555 . 49 CYS HA H 4.126 0.02 1 556 . 49 CYS CB C 28.152 0.4 1 557 . 49 CYS HB2 H 2.489 0.02 2 558 . 49 CYS HB3 H 3.746 0.02 2 559 . 49 CYS N N 116.483 0.05 1 560 . 49 CYS H H 7.886 0.005 1 561 . 50 ILE CA C 66.98 0.4 1 562 . 50 ILE HA H 3.793 0.02 1 563 . 50 ILE CB C 38.524 0.4 1 564 . 50 ILE HB H 2.231 0.02 1 565 . 50 ILE CG1 C 31.01 0.4 1 566 . 50 ILE HG12 H 1.269 0.02 2 567 . 50 ILE HG13 H 2.501 0.02 2 568 . 50 ILE CG2 C 19.232 0.4 1 569 . 50 ILE HG2 H 1.346 0.02 1 570 . 50 ILE CD1 C 14.123 0.4 1 571 . 50 ILE HD1 H 1.159 0.02 1 572 . 50 ILE N N 121.688 0.05 1 573 . 50 ILE H H 8.83 0.005 1 574 . 50 ILE C C 177.74 0.05 1 575 . 51 ARG CA C 60.616 0.4 1 576 . 51 ARG HA H 3.91 0.02 1 577 . 51 ARG CB C 30.604 0.4 1 578 . 51 ARG HB2 H 1.939 0.02 2 579 . 51 ARG HB3 H 1.993 0.02 2 580 . 51 ARG CG C 28.591 0.4 1 581 . 51 ARG HG2 H 1.607 0.02 2 582 . 51 ARG HG3 H 1.924 0.02 2 583 . 51 ARG CD C 43.699 0.4 1 584 . 51 ARG HE H 7.741 0.02 1 585 . 51 ARG HD2 H 3.253 0.02 1 586 . 51 ARG HD3 H 3.253 0.02 1 587 . 51 ARG N N 119.627 0.05 1 588 . 51 ARG H H 8.941 0.005 1 589 . 51 ARG C C 178.808 0.05 1 590 . 52 ALA CA C 55.659 0.4 1 591 . 52 ALA HA H 4.296 0.02 1 592 . 52 ALA CB C 18.558 0.4 1 593 . 52 ALA HB H 1.675 0.02 1 594 . 52 ALA N N 120.838 0.05 1 595 . 52 ALA H H 7.785 0.005 1 596 . 52 ALA C C 179.321 0.05 1 597 . 53 PHE CA C 57.443 0.4 1 598 . 53 PHE HA H 4.534 0.02 1 599 . 53 PHE CB C 38.179 0.4 1 600 . 53 PHE HB2 H 3.103 0.02 2 601 . 53 PHE HB3 H 3.751 0.02 2 602 . 53 PHE CZ C 127.733 0.05 1 603 . 53 PHE HZ H 6.988 0.005 1 604 . 53 PHE CD2 C 130.034 0.05 1 605 . 53 PHE HD2 H 7.204 0.005 1 606 . 53 PHE CE2 C 131.133 0.05 1 607 . 53 PHE HE2 H 6.905 0.005 1 608 . 53 PHE N N 118.03 0.05 1 609 . 53 PHE H H 8.167 0.005 1 610 . 53 PHE C C 177.524 0.05 1 611 . 54 ARG CA C 60.515 0.4 1 612 . 54 ARG HA H 2.503 0.02 1 613 . 54 ARG CB C 30.95 0.4 1 614 . 54 ARG HB2 H 1.087 0.02 2 615 . 54 ARG HB3 H 1.651 0.02 2 616 . 54 ARG CG C 28.174 0.4 1 617 . 54 ARG HG2 H -0.186 0.02 2 618 . 54 ARG HG3 H 1.451 0.02 2 619 . 54 ARG CD C 43.289 0.4 1 620 . 54 ARG HD2 H 2.487 0.02 2 621 . 54 ARG HD3 H 3.207 0.02 2 622 . 54 ARG HE H 7.383 0.02 1 623 . 54 ARG N N 120.649 0.05 1 624 . 54 ARG H H 8.4 0.005 1 625 . 54 ARG C C 177.575 0.05 1 626 . 55 GLU CA C 59.354 0.4 1 627 . 55 GLU HA H 3.911 0.02 1 628 . 55 GLU CB C 30.46 0.4 1 629 . 55 GLU HB2 H 2.08 0.02 2 630 . 55 GLU HB3 H 2.267 0.02 2 631 . 55 GLU CG C 36.545 0.4 1 632 . 55 GLU HG2 H 2.288 0.02 2 633 . 55 GLU HG3 H 2.595 0.02 2 634 . 55 GLU N N 114.912 0.05 1 635 . 55 GLU H H 8.062 0.005 1 636 . 55 GLU C C 181.493 0.05 1 637 . 56 GLU CA C 57.663 0.4 1 638 . 56 GLU HA H 4.791 0.02 1 639 . 56 GLU CB C 28.927 0.4 1 640 . 56 GLU HB2 H 2.375 0.02 2 641 . 56 GLU HB3 H 2.694 0.02 2 642 . 56 GLU CG C 35.609 0.4 1 643 . 56 GLU HG2 H 2.241 0.02 2 644 . 56 GLU HG3 H 3.002 0.02 2 645 . 56 GLU N N 116.486 0.05 1 646 . 56 GLU H H 8.666 0.005 1 647 . 56 GLU C C 179.324 0.05 1 648 . 57 ALA CA C 55.945 0.4 1 649 . 57 ALA HA H 3.978 0.02 1 650 . 57 ALA CB C 18.179 0.4 1 651 . 57 ALA HB H 1.471 0.02 1 652 . 57 ALA N N 122.242 0.05 1 653 . 57 ALA H H 9.32 0.005 1 654 . 57 ALA C C 180.541 0.05 1 655 . 58 ILE CA C 66.182 0.4 1 656 . 58 ILE HA H 3.596 0.02 1 657 . 58 ILE CB C 38.633 0.4 1 658 . 58 ILE HB H 1.897 0.02 1 659 . 58 ILE CG1 C 30.872 0.4 1 660 . 58 ILE HG12 H 0.739 0.02 2 661 . 58 ILE HG13 H 1.968 0.02 2 662 . 58 ILE CG2 C 16.836 0.4 1 663 . 58 ILE HG2 H 0.938 0.02 1 664 . 58 ILE CD1 C 14.06 0.4 1 665 . 58 ILE HD1 H 0.861 0.02 1 666 . 58 ILE N N 116.634 0.05 1 667 . 58 ILE H H 7.525 0.005 1 668 . 58 ILE C C 179.299 0.05 1 669 . 59 LYS CA C 59.48 0.4 1 670 . 59 LYS HA H 3.945 0.02 1 671 . 59 LYS CB C 32.621 0.4 1 672 . 59 LYS HB2 H 1.695 0.02 2 673 . 59 LYS HB3 H 1.929 0.02 2 674 . 59 LYS CG C 24.965 0.4 1 675 . 59 LYS HG2 H 1.244 0.02 2 676 . 59 LYS HG3 H 1.455 0.02 2 677 . 59 LYS CD C 29.21 0.4 1 678 . 59 LYS CE C 42.151 0.4 1 679 . 59 LYS HD2 H 1.685 0.02 1 680 . 59 LYS HD3 H 1.685 0.02 1 681 . 59 LYS HE2 H 2.896 0.02 1 682 . 59 LYS HE3 H 2.896 0.02 1 683 . 59 LYS N N 119.929 0.05 1 684 . 59 LYS H H 7.324 0.005 1 685 . 59 LYS C C 178.744 0.05 1 686 . 60 PHE CA C 58.823 0.4 1 687 . 60 PHE HA H 4.532 0.02 1 688 . 60 PHE CB C 38.447 0.4 1 689 . 60 PHE HB2 H 2.442 0.02 2 690 . 60 PHE HB3 H 3.357 0.02 2 691 . 60 PHE CZ C 129.905 0.05 1 692 . 60 PHE HZ H 7.239 0.005 1 693 . 60 PHE CD2 C 132.273 0.05 1 694 . 60 PHE HD2 H 7.732 0.005 1 695 . 60 PHE CE2 C 131.852 0.05 1 696 . 60 PHE HE2 H 7.572 0.005 1 697 . 60 PHE N N 114.802 0.05 1 698 . 60 PHE H H 8.235 0.005 1 699 . 60 PHE C C 174.552 0.05 1 700 . 61 SER CA C 59.679 0.4 1 701 . 61 SER HA H 4.446 0.02 1 702 . 61 SER CB C 61 0.4 1 703 . 61 SER HB2 H 4.145 0.02 2 704 . 61 SER HB3 H 4.269 0.02 2 705 . 61 SER N N 113.009 0.05 1 706 . 61 SER H H 7.579 0.005 1 707 . 61 SER C C 175.45 0.05 1 708 . 62 GLU H H 8.924 0.02 1 709 . 62 GLU N N 120.533 0.05 1 710 . 62 GLU CA C 54.427 0.4 1 711 . 62 GLU HA H 4.627 0.02 1 712 . 62 GLU CB C 29.53 0.4 1 713 . 62 GLU HB2 H 0.54 0.02 2 714 . 62 GLU HB3 H 2.42 0.02 2 715 . 62 GLU CG C 32.943 0.4 1 716 . 62 GLU HG2 H 0.888 0.02 2 717 . 62 GLU HG3 H 1.821 0.02 2 718 . 62 GLU C C 177.276 0.05 1 719 . 63 GLU CA C 60.096 0.4 1 720 . 63 GLU HA H 3.806 0.02 1 721 . 63 GLU CB C 28.387 0.05 1 722 . 63 GLU HB2 H 1.677 0.02 2 723 . 63 GLU HB3 H 1.91 0.005 2 724 . 63 GLU CG C 35.044 0.4 1 725 . 63 GLU HG2 H 1.992 0.02 2 726 . 63 GLU HG3 H 2.238 0.02 2 727 . 63 GLU N N 121.617 0.05 1 728 . 63 GLU H H 10.057 0.005 1 729 . 63 GLU C C 178.071 0.05 1 730 . 64 GLN CA C 59.174 0.4 1 731 . 64 GLN HA H 4.103 0.02 1 732 . 64 GLN CB C 28.239 0.4 1 733 . 64 GLN CG C 34.145 0.4 1 734 . 64 GLN HB2 H 2.081 0.02 1 735 . 64 GLN HB3 H 2.081 0.02 1 736 . 64 GLN HG2 H 2.456 0.02 1 737 . 64 GLN HG3 H 2.456 0.02 1 738 . 64 GLN N N 119.369 0.05 1 739 . 64 GLN H H 8.6 0.005 1 740 . 64 GLN C C 176.455 0.05 1 741 . 65 ARG CA C 59.476 0.4 1 742 . 65 ARG HA H 4.217 0.02 1 743 . 65 ARG CB C 30.79 0.4 1 744 . 65 ARG HB2 H 2.253 0.02 2 745 . 65 ARG HB3 H 2.311 0.02 2 746 . 65 ARG CG C 28.134 0.4 1 747 . 65 ARG HG2 H 1.776 0.02 2 748 . 65 ARG HG3 H 2.119 0.02 2 749 . 65 ARG CD C 43.681 0.4 1 750 . 65 ARG HD2 H 3.347 0.02 2 751 . 65 ARG HD3 H 3.755 0.02 2 752 . 65 ARG HE H 7.937 0.02 1 753 . 65 ARG N N 119.745 0.05 1 754 . 65 ARG H H 7.853 0.005 1 755 . 65 ARG C C 180.411 0.05 1 756 . 66 PHE CA C 62.158 0.4 1 757 . 66 PHE HA H 3.58 0.02 1 758 . 66 PHE CB C 38.916 0.4 1 759 . 66 PHE HB2 H 2.397 0.02 2 760 . 66 PHE HB3 H 2.884 0.02 2 761 . 66 PHE HZ H 6.925 0.02 1 762 . 66 PHE CZ C 128.73 0.05 1 763 . 66 PHE CD2 C 133.868 0.05 1 764 . 66 PHE HD2 H 7.444 0.005 1 765 . 66 PHE CE2 C 131.22 0.05 1 766 . 66 PHE HE2 H 5.689 0.005 1 767 . 66 PHE N N 118.515 0.05 1 768 . 66 PHE H H 7.629 0.005 1 769 . 66 PHE C C 175.944 0.05 1 770 . 67 ASN CA C 55.641 0.4 1 771 . 67 ASN HA H 4.18 0.02 1 772 . 67 ASN CB C 36.924 0.4 1 773 . 67 ASN HB2 H 2.623 0.02 2 774 . 67 ASN HB3 H 2.92 0.02 2 775 . 67 ASN HD21 H 7.128 0.02 2 776 . 67 ASN HD22 H 7.924 0.02 2 777 . 67 ASN N N 120.507 0.05 1 778 . 67 ASN H H 8.708 0.005 1 779 . 67 ASN C C 177.976 0.05 1 780 . 68 ASN CA C 55.789 0.4 1 781 . 68 ASN HA H 4.404 0.02 1 782 . 68 ASN CB C 37.566 0.4 1 783 . 68 ASN HB2 H 2.83 0.02 2 784 . 68 ASN HB3 H 2.945 0.02 2 785 . 68 ASN ND2 N 111.55 0.05 1 786 . 68 ASN HD21 H 7.002 0.02 2 787 . 68 ASN HD22 H 7.697 0.02 2 788 . 68 ASN N N 118.002 0.05 1 789 . 68 ASN H H 8.597 0.005 1 790 . 68 ASN C C 178.817 0.05 1 791 . 69 PHE CA C 60.102 0.4 1 792 . 69 PHE HA H 4.488 0.02 1 793 . 69 PHE CB C 38 0.4 1 794 . 69 PHE HB2 H 3.136 0.02 2 795 . 69 PHE HB3 H 3.485 0.02 2 796 . 69 PHE CD2 C 133.803 0.05 1 797 . 69 PHE HD2 H 7.05 0.005 1 798 . 69 PHE CE2 C 130.523 0.05 1 799 . 69 PHE HE2 H 7.249 0.005 1 800 . 69 PHE N N 122.588 0.05 1 801 . 69 PHE H H 7.57 0.005 1 802 . 69 PHE C C 176.24 0.05 1 803 . 70 LEU CA C 57.698 0.4 1 804 . 70 LEU HA H 3.351 0.02 1 805 . 70 LEU CB C 41.037 0.4 1 806 . 70 LEU HB2 H 0.697 0.02 2 807 . 70 LEU HB3 H 1.437 0.02 2 808 . 70 LEU CG C 26.804 0.4 1 809 . 70 LEU HG H 1.831 0.02 1 810 . 70 LEU CD1 C 25.456 0.4 2 811 . 70 LEU HD1 H 0.754 0.02 2 812 . 70 LEU CD2 C 23.295 0.4 2 813 . 70 LEU HD2 H 0.886 0.02 2 814 . 70 LEU N N 123.021 0.05 1 815 . 70 LEU H H 8.36 0.005 1 816 . 70 LEU C C 179.492 0.05 1 817 . 71 LYS CA C 60.075 0.4 1 818 . 71 LYS HA H 4.135 0.02 1 819 . 71 LYS CB C 32.667 0.05 1 820 . 71 LYS HB2 H 1.825 0.005 2 821 . 71 LYS HB3 H 1.941 0.005 2 822 . 71 LYS CG C 26.021 0.4 1 823 . 71 LYS HG2 H 1.429 0.02 2 824 . 71 LYS HG3 H 1.64 0.02 2 825 . 71 LYS CD C 29.604 0.4 1 826 . 71 LYS CE C 42.158 0.4 1 827 . 71 LYS HD2 H 1.685 0.02 1 828 . 71 LYS HD3 H 1.685 0.02 1 829 . 71 LYS HE2 H 2.887 0.02 1 830 . 71 LYS HE3 H 2.887 0.02 1 831 . 71 LYS N N 117.175 0.05 1 832 . 71 LYS H H 7.839 0.005 1 833 . 71 LYS C C 179.219 0.05 1 834 . 72 ALA CA C 54.707 0.4 1 835 . 72 ALA HA H 4.154 0.02 1 836 . 72 ALA CB C 17.877 0.4 1 837 . 72 ALA HB H 1.472 0.02 1 838 . 72 ALA N N 122.164 0.05 1 839 . 72 ALA H H 7.595 0.005 1 840 . 72 ALA C C 180.898 0.05 1 841 . 73 LEU CA C 57.48 0.4 1 842 . 73 LEU HA H 3.905 0.02 1 843 . 73 LEU CB C 41.229 0.4 1 844 . 73 LEU HB2 H 0.946 0.02 2 845 . 73 LEU HB3 H 1.837 0.02 2 846 . 73 LEU CG C 26.888 0.4 1 847 . 73 LEU HG H 1.692 0.02 1 848 . 73 LEU CD1 C 23.014 0.4 2 849 . 73 LEU HD1 H 0.91 0.02 2 850 . 73 LEU CD2 C 26.389 0.4 2 851 . 73 LEU HD2 H 1.106 0.02 2 852 . 73 LEU N N 122.004 0.05 1 853 . 73 LEU H H 8.611 0.005 1 854 . 73 LEU C C 178.079 0.05 1 855 . 74 GLN CA C 59.586 0.4 1 856 . 74 GLN HA H 2.705 0.02 1 857 . 74 GLN CB C 28.113 0.4 1 858 . 74 GLN HB2 H 1.701 0.02 2 859 . 74 GLN HB3 H 2.143 0.02 2 860 . 74 GLN CG C 33.597 0.4 1 861 . 74 GLN HG2 H 1.261 0.02 2 862 . 74 GLN HG3 H 1.366 0.02 2 863 . 74 GLN NE2 N 110.95 0.05 1 864 . 74 GLN HE21 H 6.175 0.02 2 865 . 74 GLN HE22 H 6.365 0.02 2 866 . 74 GLN N N 118.835 0.05 1 867 . 74 GLN H H 7.964 0.005 1 868 . 74 GLN C C 177.949 0.05 1 869 . 75 GLU CA C 59.377 0.4 1 870 . 75 GLU HA H 3.865 0.02 1 871 . 75 GLU CB C 29.656 0.4 1 872 . 75 GLU CG C 36.517 0.4 1 873 . 75 GLU HG2 H 2.167 0.02 2 874 . 75 GLU HG3 H 2.418 0.02 2 875 . 75 GLU HB2 H 2.05 0.02 1 876 . 75 GLU HB3 H 2.05 0.02 1 877 . 75 GLU N N 116.955 0.05 1 878 . 75 GLU H H 7.246 0.005 1 879 . 75 GLU C C 178.124 0.05 1 880 . 76 LYS HA H 4.048 0.02 1 881 . 76 LYS N N 119.658 0.05 1 882 . 76 LYS H H 7.84 0.005 1 883 . 76 LYS CA C 58.957 0.05 1 884 . 76 LYS C C 178.505 0.05 1 885 . 76 LYS CB C 32.568 0.05 1 886 . 76 LYS HG2 H 1.44 0.005 2 887 . 76 LYS HG3 H 1.529 0.005 2 888 . 76 LYS HB2 H 1.972 0.005 1 889 . 76 LYS HB3 H 1.972 0.005 1 890 . 77 VAL CA C 66.519 0.4 1 891 . 77 VAL HA H 3.466 0.02 1 892 . 77 VAL CB C 31.111 0.4 1 893 . 77 VAL HB H 2.055 0.02 1 894 . 77 VAL CG1 C 21.605 0.4 2 895 . 77 VAL HG1 H 0.9 0.02 2 896 . 77 VAL CG2 C 23.245 0.4 2 897 . 77 VAL HG2 H 1.076 0.02 2 898 . 77 VAL N N 118.056 0.05 1 899 . 77 VAL H H 8.313 0.005 1 900 . 77 VAL C C 178.162 0.05 1 901 . 78 GLU CA C 59.242 0.4 1 902 . 78 GLU HA H 4.037 0.02 1 903 . 78 GLU CB C 29.293 0.4 1 904 . 78 GLU CG C 36.139 0.4 1 905 . 78 GLU HG2 H 2.077 0.02 2 906 . 78 GLU HG3 H 2.316 0.02 2 907 . 78 GLU HB2 H 2.002 0.02 1 908 . 78 GLU HB3 H 2.002 0.02 1 909 . 78 GLU N N 119.425 0.05 1 910 . 78 GLU H H 7.683 0.005 1 911 . 78 GLU C C 180.354 0.05 1 912 . 79 ILE CA C 64.395 0.4 1 913 . 79 ILE HA H 3.884 0.02 1 914 . 79 ILE CB C 38.358 0.4 1 915 . 79 ILE HB H 1.916 0.02 1 916 . 79 ILE CG1 C 29.062 0.4 1 917 . 79 ILE HG12 H 1.26 0.02 2 918 . 79 ILE HG13 H 1.678 0.02 2 919 . 79 ILE CG2 C 17.441 0.4 1 920 . 79 ILE HG2 H 0.959 0.02 1 921 . 79 ILE CD1 C 13.36 0.4 1 922 . 79 ILE HD1 H 0.864 0.02 1 923 . 79 ILE N N 120.579 0.05 1 924 . 79 ILE H H 7.955 0.005 1 925 . 79 ILE C C 178.651 0.05 1 926 . 80 LYS CA C 56.197 0.4 1 927 . 80 LYS HA H 4.276 0.02 1 928 . 80 LYS CB C 32.619 0.4 1 929 . 80 LYS HB2 H 1.677 0.02 2 930 . 80 LYS HB3 H 2.046 0.02 2 931 . 80 LYS CG C 25.795 0.4 1 932 . 80 LYS HG2 H 1.5 0.02 2 933 . 80 LYS HG3 H 1.621 0.02 2 934 . 80 LYS CD C 29.111 0.4 1 935 . 80 LYS CE C 41.79 0.4 1 936 . 80 LYS HD2 H 1.628 0.02 1 937 . 80 LYS HD3 H 1.628 0.02 1 938 . 80 LYS HE2 H 2.985 0.02 1 939 . 80 LYS HE3 H 2.985 0.02 1 940 . 80 LYS N N 117.383 0.05 1 941 . 80 LYS H H 8.111 0.005 1 942 . 80 LYS C C 175.263 0.05 1 943 . 81 GLN CA C 56.797 0.4 1 944 . 81 GLN HA H 4.016 0.02 1 945 . 81 GLN CB C 25.913 0.4 1 946 . 81 GLN HB2 H 2.315 0.02 2 947 . 81 GLN HB3 H 2.421 0.02 2 948 . 81 GLN CG C 34.382 0.4 1 949 . 81 GLN HG2 H 2.346 0.02 1 950 . 81 GLN HG3 H 2.346 0.02 1 951 . 81 GLN NE2 N 113.19 0.05 1 952 . 81 GLN HE21 H 6.848 0.02 2 953 . 81 GLN HE22 H 7.682 0.02 2 954 . 81 GLN N N 115.49 0.05 1 955 . 81 GLN H H 7.762 0.005 1 956 . 81 GLN C C 177.077 0.05 1 957 . 82 LEU CA C 53.065 0.4 1 958 . 82 LEU HA H 4.962 0.02 1 959 . 82 LEU CB C 42.008 0.4 1 960 . 82 LEU HB2 H 1.674 0.02 2 961 . 82 LEU HB3 H 1.883 0.02 2 962 . 82 LEU CG C 26.629 0.4 1 963 . 82 LEU HG H 1.617 0.02 1 964 . 82 LEU CD1 C 26.284 0.4 2 965 . 82 LEU HD1 H 0.878 0.02 2 966 . 82 LEU CD2 C 23.76 0.4 2 967 . 82 LEU HD2 H 0.966 0.02 2 968 . 82 LEU N N 120.641 0.05 1 969 . 82 LEU H H 8.351 0.005 1 970 . 82 LEU C C 178.42 0.05 1 971 . 83 ASN CA C 57.421 0.4 1 972 . 83 ASN HA H 4.295 0.02 1 973 . 83 ASN CB C 38.04 0.4 1 974 . 83 ASN HB2 H 2.769 0.02 2 975 . 83 ASN HB3 H 2.865 0.02 2 976 . 83 ASN N N 119.921 0.05 1 977 . 83 ASN H H 8.411 0.005 1 978 . 83 ASN C C 177.609 0.05 1 979 . 84 HIS CA C 58.389 0.4 1 980 . 84 HIS HA H 4.666 0.02 1 981 . 84 HIS CB C 28.891 0.4 1 982 . 84 HIS CD2 C 120.142 0.05 1 983 . 84 HIS HD1 H 7.299 0.005 2 984 . 84 HIS CE1 C 139.013 0.05 1 985 . 84 HIS HE1 H 8.21 0.005 1 986 . 84 HIS HB2 H 3.373 0.02 1 987 . 84 HIS HB3 H 3.373 0.02 1 988 . 84 HIS C C 177.45 0.05 1 989 . 85 PHE CA C 60.204 0.4 1 990 . 85 PHE HA H 3.932 0.02 1 991 . 85 PHE CB C 38.369 0.4 1 992 . 85 PHE HB2 H 1.789 0.02 2 993 . 85 PHE HB3 H 2.697 0.02 2 994 . 85 PHE CZ C 129.205 0.05 1 995 . 85 PHE HZ H 6.931 0.005 1 996 . 85 PHE CD2 C 131.73 0.05 1 997 . 85 PHE HD1 H 6.788 0.005 1 998 . 85 PHE CE2 C 130.939 0.05 1 999 . 85 PHE HE2 H 7.241 0.005 1 1000 . 85 PHE N N 118.945 0.05 1 1001 . 85 PHE H H 7.263 0.005 1 1002 . 85 PHE C C 176.386 0.05 1 1003 . 86 TRP CA C 59.381 0.4 1 1004 . 86 TRP HA H 3.854 0.02 1 1005 . 86 TRP CB C 29.863 0.4 1 1006 . 86 TRP HB2 H 3.192 0.02 2 1007 . 86 TRP HB3 H 3.318 0.02 2 1008 . 86 TRP CD1 C 128.02 0.05 1 1009 . 86 TRP HD1 H 7.106 0.005 2 1010 . 86 TRP HE1 H 10.133 0.005 1 1011 . 86 TRP CE3 C 120 0.05 1 1012 . 86 TRP HE3 H 7.236 0.005 1 1013 . 86 TRP CZ2 C 114.769 0.05 1 1014 . 86 TRP HZ2 H 7.02 0.005 1 1015 . 86 TRP CZ3 C 119.775 0.05 1 1016 . 86 TRP HZ3 H 6.763 0.005 1 1017 . 86 TRP CH2 C 123.459 0.05 1 1018 . 86 TRP HH2 H 6.971 0.005 1 1019 . 86 TRP N N 120.211 0.05 1 1020 . 86 TRP H H 7.939 0.005 1 1021 . 86 TRP NE1 N 129.471 0.05 1 1022 . 86 TRP C C 176.73 0.05 1 1023 . 87 GLU CA C 59.165 0.4 1 1024 . 87 GLU HA H 3.868 0.02 1 1025 . 87 GLU CB C 29.589 0.05 1 1026 . 87 GLU HB2 H 2.037 0.005 2 1027 . 87 GLU HB3 H 2.161 0.005 2 1028 . 87 GLU CG C 36.56 0.05 1 1029 . 87 GLU HG2 H 2.354 0.005 2 1030 . 87 GLU HG3 H 2.475 0.005 2 1031 . 87 GLU N N 114.451 0.05 1 1032 . 87 GLU H H 7.894 0.005 1 1033 . 87 GLU C C 179.076 0.05 1 1034 . 88 ILE CA C 64.88 0.4 1 1035 . 88 ILE HA H 3.547 0.02 1 1036 . 88 ILE CB C 37.889 0.4 1 1037 . 88 ILE HB H 1.775 0.02 1 1038 . 88 ILE CG1 C 28.185 0.4 1 1039 . 88 ILE HG12 H 1.019 0.02 2 1040 . 88 ILE HG13 H 1.806 0.02 2 1041 . 88 ILE CG2 C 18.259 0.4 1 1042 . 88 ILE HG2 H 0.854 0.02 1 1043 . 88 ILE CD1 C 14.404 0.4 1 1044 . 88 ILE HD1 H 1.026 0.02 1 1045 . 88 ILE N N 119.579 0.05 1 1046 . 88 ILE H H 7.143 0.005 1 1047 . 88 ILE C C 177.896 0.05 1 1048 . 89 VAL CA C 67.19 0.4 1 1049 . 89 VAL HA H 2.9 0.02 1 1050 . 89 VAL CB C 30.986 0.4 1 1051 . 89 VAL HB H 1.175 0.02 1 1052 . 89 VAL CG1 C 20.507 0.4 2 1053 . 89 VAL HG1 H 0.097 0.02 2 1054 . 89 VAL CG2 C 23.365 0.4 2 1055 . 89 VAL HG2 H 0.042 0.02 2 1056 . 89 VAL N N 121.766 0.05 1 1057 . 89 VAL H H 6.735 0.005 1 1058 . 89 VAL C C 177.789 0.05 1 1059 . 90 VAL CA C 65.967 0.4 1 1060 . 90 VAL HA H 3.352 0.02 1 1061 . 90 VAL CB C 31.929 0.4 1 1062 . 90 VAL HB H 1.821 0.02 1 1063 . 90 VAL CG1 C 22.548 0.4 2 1064 . 90 VAL HG1 H 0.619 0.02 2 1065 . 90 VAL CG2 C 21.25 0.4 2 1066 . 90 VAL HG2 H 0.822 0.02 2 1067 . 90 VAL N N 116.901 0.05 1 1068 . 90 VAL H H 7.761 0.005 1 1069 . 90 VAL C C 180.647 0.05 1 1070 . 91 GLN N N 120.772 0.05 1 1071 . 91 GLN H H 8.102 0.005 1 1072 . 91 GLN CA C 58.722 0.05 1 1073 . 91 GLN HA H 3.933 0.005 1 1074 . 91 GLN CB C 28.318 0.05 1 1075 . 91 GLN CG C 34.209 0.05 1 1076 . 91 GLN HB2 H 2.117 0.005 1 1077 . 91 GLN HB3 H 2.117 0.005 1 1078 . 91 GLN HG2 H 2.45 0.005 1 1079 . 91 GLN HG3 H 2.45 0.005 1 1080 . 91 GLN C C 178.163 0.05 1 1081 . 92 ASP CA C 55.368 0.4 1 1082 . 92 ASP HA H 4.535 0.02 1 1083 . 92 ASP CB C 41.463 0.4 1 1084 . 92 ASP HB2 H 2.524 0.02 2 1085 . 92 ASP HB3 H 2.59 0.02 2 1086 . 92 ASP N N 118.286 0.05 1 1087 . 92 ASP H H 8.084 0.005 1 1088 . 92 ASP C C 176.334 0.05 1 1089 . 93 GLY CA C 45.932 0.4 1 1090 . 93 GLY HA2 H 3.526 0.02 1 1091 . 93 GLY HA3 H 3.914 0.02 1 1092 . 93 GLY N N 108.156 0.05 1 1093 . 93 GLY H H 7.944 0.005 1 1094 . 93 GLY C C 175.49 0.05 1 1095 . 94 ILE CA C 62.322 0.4 1 1096 . 94 ILE HA H 3.674 0.02 1 1097 . 94 ILE CB C 37.355 0.4 1 1098 . 94 ILE HB H 1.826 0.02 1 1099 . 94 ILE CG1 C 27.976 0.4 1 1100 . 94 ILE HG12 H 1.088 0.02 2 1101 . 94 ILE HG13 H 1.661 0.02 2 1102 . 94 ILE CG2 C 17.852 0.4 1 1103 . 94 ILE HG2 H 0.924 0.02 1 1104 . 94 ILE CD1 C 14.228 0.4 1 1105 . 94 ILE HD1 H 0.956 0.02 1 1106 . 94 ILE N N 122.038 0.05 1 1107 . 94 ILE H H 7.211 0.005 1 1108 . 94 ILE C C 171.9 0.05 1 1109 . 95 THR CA C 57.19 0.4 1 1110 . 95 THR HA H 4.835 0.02 1 1111 . 95 THR CB C 71.4 0.4 1 1112 . 95 THR HB H 4.096 0.02 1 1113 . 95 THR CG2 C 19.707 0.4 1 1114 . 95 THR HG2 H 1.253 0.02 1 1115 . 95 THR N N 115.892 0.05 1 1116 . 95 THR H H 7.341 0.005 1 1117 . 95 THR C C 174.809 0.05 1 1118 . 96 LEU CA C 54.86 0.4 1 1119 . 96 LEU HA H 3.968 0.02 1 1120 . 96 LEU CB C 43.529 0.4 1 1121 . 96 LEU HB2 H 1.137 0.02 2 1122 . 96 LEU HB3 H 1.223 0.02 2 1123 . 96 LEU CD1 C 22.783 0.4 2 1124 . 96 LEU HD1 H 0.356 0.02 2 1125 . 96 LEU CD2 C 26.422 0.4 2 1126 . 96 LEU HD2 H 0.612 0.02 2 1127 . 96 LEU N N 121.425 0.05 1 1128 . 96 LEU H H 8.08 0.005 1 1129 . 96 LEU C C 176.465 0.05 1 1130 . 97 ILE CA C 62.021 0.4 1 1131 . 97 ILE HA H 4.171 0.02 1 1132 . 97 ILE CB C 39.386 0.4 1 1133 . 97 ILE HB H 1.634 0.02 1 1134 . 97 ILE CG1 C 28.108 0.4 1 1135 . 97 ILE HG12 H 0.586 0.02 2 1136 . 97 ILE HG13 H 1.842 0.02 2 1137 . 97 ILE CG2 C 19.646 0.4 1 1138 . 97 ILE HG2 H 0.932 0.02 1 1139 . 97 ILE CD1 C 16.1 0.4 1 1140 . 97 ILE HD1 H 0.79 0.02 1 1141 . 97 ILE N N 122.882 0.05 1 1142 . 97 ILE H H 9.943 0.005 1 1143 . 97 ILE C C 178.982 0.05 1 1144 . 98 THR CA C 61.038 0.4 1 1145 . 98 THR HA H 4.535 0.02 1 1146 . 98 THR CB C 72.888 0.4 1 1147 . 98 THR HB H 4.562 0.02 1 1148 . 98 THR CG2 C 22.922 0.4 1 1149 . 98 THR HG2 H 1.113 0.02 1 1150 . 98 THR N N 122.099 0.05 1 1151 . 98 THR H H 8.791 0.005 1 1152 . 98 THR C C 175.873 0.05 1 1153 . 99 LYS CA C 57.758 0.4 1 1154 . 99 LYS HA H 4.511 0.02 1 1155 . 99 LYS CB C 32.663 0.4 1 1156 . 99 LYS CG C 23.783 0.4 1 1157 . 99 LYS HG2 H 1.394 0.02 2 1158 . 99 LYS HG3 H 1.491 0.02 2 1159 . 99 LYS CE C 41.992 0.4 1 1160 . 99 LYS HB2 H 1.836 0.02 1 1161 . 99 LYS HB3 H 1.836 0.02 1 1162 . 99 LYS HD2 H 1.663 0.02 1 1163 . 99 LYS HD3 H 1.663 0.02 1 1164 . 99 LYS HE2 H 3.014 0.02 1 1165 . 99 LYS HE3 H 3.014 0.02 1 1166 . 99 LYS N N 120.025 0.05 1 1167 . 99 LYS H H 8.696 0.005 1 1168 . 99 LYS C C 177.596 0.05 1 1169 . 100 GLU CA C 58.592 0.4 1 1170 . 100 GLU HA H 4.052 0.02 1 1171 . 100 GLU CB C 29.393 0.4 1 1172 . 100 GLU HB2 H 1.906 0.02 2 1173 . 100 GLU HB3 H 1.978 0.02 2 1174 . 100 GLU CG C 37.297 0.4 1 1175 . 100 GLU HG2 H 2.256 0.02 2 1176 . 100 GLU HG3 H 2.347 0.02 2 1177 . 100 GLU C C 178.03 0.05 1 1178 . 101 GLU CA C 57.368 0.4 1 1179 . 101 GLU HA H 4.141 0.02 1 1180 . 101 GLU CB C 32.693 0.4 1 1181 . 101 GLU HB2 H 1.926 0.02 2 1182 . 101 GLU HB3 H 2.326 0.02 2 1183 . 101 GLU CG C 37.685 0.4 1 1184 . 101 GLU HG2 H 2.098 0.02 2 1185 . 101 GLU HG3 H 2.296 0.02 2 1186 . 101 GLU N N 118.082 0.05 1 1187 . 101 GLU H H 7.472 0.005 1 1188 . 101 GLU C C 176.756 0.05 1 1189 . 102 ALA CA C 52.239 0.4 1 1190 . 102 ALA HA H 4.535 0.02 1 1191 . 102 ALA CB C 21.526 0.4 1 1192 . 102 ALA HB H 1.312 0.02 1 1193 . 102 ALA N N 121.921 0.05 1 1194 . 102 ALA H H 8.018 0.005 1 1195 . 102 ALA C C 176.816 0.05 1 1196 . 103 SER CA C 61.16 0.4 1 1197 . 103 SER HA H 4.319 0.02 1 1198 . 103 SER CB C 63.452 0.4 1 1199 . 103 SER HB2 H 3.96 0.02 1 1200 . 103 SER HB3 H 3.96 0.02 1 1201 . 103 SER N N 117.543 0.05 1 1202 . 103 SER H H 8.576 0.005 1 1203 . 103 SER C C 175.586 0.05 1 1204 . 104 GLY CA C 45.593 0.4 1 1205 . 104 GLY HA2 H 3.829 0.02 1 1206 . 104 GLY HA3 H 4.132 0.02 1 1207 . 104 GLY N N 109.556 0.05 1 1208 . 104 GLY H H 8.459 0.005 1 1209 . 104 GLY C C 175.357 0.05 1 1210 . 105 SER CA C 56.311 0.4 1 1211 . 105 SER HA H 4.51 0.02 1 1212 . 105 SER CB C 64.147 0.4 1 1213 . 105 SER HB2 H 3.456 0.02 2 1214 . 105 SER HB3 H 3.734 0.02 2 1215 . 105 SER N N 113.376 0.05 1 1216 . 105 SER H H 7.733 0.005 1 1217 . 105 SER C C 174.84 0.05 1 1218 . 106 SER CA C 57.944 0.4 1 1219 . 106 SER HA H 4.62 0.02 1 1220 . 106 SER CB C 64.158 0.4 1 1221 . 106 SER HB2 H 3.926 0.02 2 1222 . 106 SER HB3 H 4.02 0.02 2 1223 . 106 SER N N 119.803 0.05 1 1224 . 106 SER H H 8.658 0.005 1 1225 . 106 SER C C 174.921 0.05 1 1226 . 107 VAL CA C 62.664 0.4 1 1227 . 107 VAL HA H 4.046 0.02 1 1228 . 107 VAL CB C 32.738 0.4 1 1229 . 107 VAL HB H 1.996 0.02 1 1230 . 107 VAL CG1 C 21.849 0.4 2 1231 . 107 VAL HG1 H 0.92 0.02 2 1232 . 107 VAL CG2 C 22.212 0.4 2 1233 . 107 VAL HG2 H 0.938 0.02 2 1234 . 107 VAL N N 125.665 0.05 1 1235 . 107 VAL H H 8.375 0.005 1 1236 . 107 VAL C C 176.508 0.05 1 1237 . 108 THR CA C 60.612 0.4 1 1238 . 108 THR HA H 4.622 0.02 1 1239 . 108 THR CB C 71.772 0.4 1 1240 . 108 THR HB H 4.785 0.02 1 1241 . 108 THR CG2 C 22.067 0.4 1 1242 . 108 THR HG2 H 1.366 0.02 1 1243 . 108 THR N N 118.241 0.05 1 1244 . 108 THR H H 8.315 0.005 1 1245 . 108 THR C C 175.979 0.05 1 1246 . 109 ALA CA C 55.715 0.4 1 1247 . 109 ALA HA H 4.128 0.02 1 1248 . 109 ALA CB C 18.059 0.4 1 1249 . 109 ALA HB H 1.507 0.02 1 1250 . 109 ALA N N 124.146 0.05 1 1251 . 109 ALA H H 9.407 0.005 1 1252 . 109 ALA C C 180.982 0.05 1 1253 . 110 GLU CA C 59.696 0.4 1 1254 . 110 GLU HA H 4.031 0.02 1 1255 . 110 GLU CB C 29.348 0.4 1 1256 . 110 GLU HB2 H 1.963 0.02 2 1257 . 110 GLU HB3 H 2.102 0.02 2 1258 . 110 GLU CG C 36.603 0.4 1 1259 . 110 GLU HG2 H 2.325 0.02 1 1260 . 110 GLU HG3 H 2.325 0.02 1 1261 . 110 GLU N N 117.862 0.05 1 1262 . 110 GLU H H 8.611 0.005 1 1263 . 110 GLU C C 179.316 0.05 1 1264 . 111 GLU CA C 59.202 0.4 1 1265 . 111 GLU HA H 3.988 0.02 1 1266 . 111 GLU CB C 30.144 0.4 1 1267 . 111 GLU HB2 H 1.967 0.02 2 1268 . 111 GLU HB3 H 2.304 0.02 2 1269 . 111 GLU CG C 36.93 0.4 1 1270 . 111 GLU HG2 H 2.19 0.02 2 1271 . 111 GLU HG3 H 2.356 0.02 2 1272 . 111 GLU N N 121.508 0.05 1 1273 . 111 GLU H H 7.872 0.005 1 1274 . 111 GLU C C 179.863 0.05 1 1275 . 112 ALA CA C 54.859 0.4 1 1276 . 112 ALA HA H 3.978 0.02 1 1277 . 112 ALA CB C 18.605 0.4 1 1278 . 112 ALA HB H 1.446 0.02 1 1279 . 112 ALA N N 122.705 0.05 1 1280 . 112 ALA H H 8.307 0.005 1 1281 . 112 ALA C C 180.142 0.05 1 1282 . 113 LYS N N 119.916 0.05 1 1283 . 113 LYS H H 7.963 0.005 1 1284 . 113 LYS CA C 58.959 0.05 1 1285 . 113 LYS HA H 4.211 0.02 1 1286 . 113 LYS C C 179.629 0.05 1 1287 . 113 LYS CB C 32.308 0.05 1 1288 . 113 LYS HB2 H 1.921 0.02 1 1289 . 113 LYS HB3 H 1.921 0.02 1 1290 . 113 LYS CG C 25.046 0.3 1 1291 . 113 LYS CD C 29.334 0.3 1 1292 . 114 LYS HA H 4.061 0.02 1 1293 . 114 LYS N N 120.496 0.05 1 1294 . 114 LYS H H 8.107 0.005 1 1295 . 114 LYS CA C 58.472 0.05 1 1296 . 114 LYS C C 178.455 0.05 1 1297 . 114 LYS CB C 32.308 0.05 1 1298 . 114 LYS HB2 H 1.926 0.05 1 1299 . 114 LYS HB3 H 1.926 0.05 1 1300 . 114 LYS HG2 H 1.561 0.05 1 1301 . 114 LYS HG3 H 1.561 0.05 1 1302 . 114 LYS HD2 H 1.711 0.05 1 1303 . 114 LYS HD3 H 1.711 0.05 1 1304 . 114 LYS CG C 25.217 0.3 1 1305 . 114 LYS CD C 29.311 0.3 1 1306 . 114 LYS CE C 42.112 0.3 1 1307 . 115 PHE CA C 60.927 0.4 1 1308 . 115 PHE HA H 4.271 0.02 1 1309 . 115 PHE CB C 39.441 0.4 1 1310 . 115 PHE HB2 H 3.15 0.02 2 1311 . 115 PHE HB3 H 3.258 0.02 2 1312 . 115 PHE CZ C 128.821 0.05 1 1313 . 115 PHE HZ H 7.235 0.005 1 1314 . 115 PHE CD2 C 132.658 0.05 1 1315 . 115 PHE HD2 H 7.432 0.005 1 1316 . 115 PHE CE2 C 131.097 0.05 1 1317 . 115 PHE HE2 H 7.322 0.005 1 1318 . 115 PHE N N 119.344 0.05 1 1319 . 115 PHE H H 7.849 0.005 1 1320 . 116 LEU CA C 54.494 0.4 1 1321 . 116 LEU HA H 4.366 0.02 1 1322 . 116 LEU CB C 43.276 0.4 1 1323 . 116 LEU HB2 H 1.74 0.02 2 1324 . 116 LEU HB3 H 1.802 0.02 2 1325 . 116 LEU CG C 26.955 0.4 1 1326 . 116 LEU HG H 1.836 0.02 1 1327 . 116 LEU CD1 C 22.81 0.4 2 1328 . 116 LEU HD1 H 0.888 0.02 2 1329 . 116 LEU CD2 C 25.457 0.4 2 1330 . 116 LEU HD2 H 0.904 0.02 2 1331 . 116 LEU C C 176.713 0.05 1 1332 . 117 ALA CA C 50.625 0.4 1 1333 . 117 ALA HA H 4.593 0.02 1 1334 . 117 ALA CB C 18.389 0.4 1 1335 . 117 ALA HB H 1.4 0.02 1 1336 . 117 ALA N N 124.088 0.05 1 1337 . 117 ALA H H 7.586 0.005 1 1338 . 117 ALA C C 175.206 0.05 1 1339 . 118 PRO CA C 63.176 0.4 1 1340 . 118 PRO HA H 4.466 0.02 1 1341 . 118 PRO CB C 32.217 0.4 1 1342 . 118 PRO HB2 H 1.935 0.02 2 1343 . 118 PRO HB3 H 2.32 0.02 2 1344 . 118 PRO CG C 27.32 0.4 1 1345 . 118 PRO CD C 50.404 0.4 1 1346 . 118 PRO HD2 H 3.622 0.02 2 1347 . 118 PRO HD3 H 3.75 0.02 2 1348 . 118 PRO HG2 H 2.018 0.02 1 1349 . 118 PRO HG3 H 2.018 0.02 1 1350 . 118 PRO C C 177.466 0.05 1 1351 . 119 LYS CA C 56.189 0.4 1 1352 . 119 LYS HA H 4.294 0.02 1 1353 . 119 LYS CB C 33.032 0.4 1 1354 . 119 LYS HB2 H 1.709 0.02 2 1355 . 119 LYS HB3 H 1.843 0.02 2 1356 . 119 LYS CG C 24.675 0.4 1 1357 . 119 LYS CD C 28.947 0.4 1 1358 . 119 LYS CE C 42.134 0.4 1 1359 . 119 LYS HG2 H 1.421 0.02 1 1360 . 119 LYS HG3 H 1.421 0.02 1 1361 . 119 LYS HD2 H 1.628 0.02 1 1362 . 119 LYS HD3 H 1.628 0.02 1 1363 . 119 LYS HE2 H 2.935 0.02 1 1364 . 119 LYS HE3 H 2.935 0.02 1 1365 . 119 LYS N N 121.808 0.05 1 1366 . 119 LYS H H 8.452 0.005 1 1367 . 119 LYS C C 175.9 0.05 1 1368 . 120 ASP CA C 55.851 0.4 1 1369 . 120 ASP HA H 4.341 0.02 1 1370 . 120 ASP CB C 42.337 0.4 1 1371 . 120 ASP HB2 H 2.535 0.02 2 1372 . 120 ASP HB3 H 2.634 0.02 2 1373 . 120 ASP N N 126.82 0.05 1 1374 . 120 ASP H H 7.859 0.005 1 1375 . 120 ASP C C 180.886 0.05 1 stop_ save_