data_5165 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Methanobacterium Thermoautotrophicum Protein 1598 ; _BMRB_accession_number 5165 _BMRB_flat_file_name bmr5165.str _Entry_type original _Submission_date 2001-10-09 _Accession_date 2001-10-09 _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 Yee A. . . 2 Chang X. . . 3 Pineda-Lucena A. . . 4 Wu B. . . 5 Semesi A. . . 6 Le B. . . 7 Ramelot T. . . 8 Lee G. M. . 9 Bhattacharyya S. . . 10 Gutierrez P. . . 11 Denisov A. . . 12 Lee C. H. . 13 Cort J. R. . 14 Kozlov G. . . 15 Liao J. . . 16 Finak G. . . 17 Chen L. . . 18 Wishart D. . . 19 Lee W. . . 20 McIntosh L. P. . 21 Gehring K. . . 22 Kennedy M. A. . 23 Edwards A. M. . 24 Arrowsmith C. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 743 "13C chemical shifts" 585 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-05-06 original author . stop_ _Original_release_date 2002-05-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'An NMR Approach to Structural Proteomics' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21843898 _PubMed_ID 11854485 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yee A. . . 2 Chang X. . . 3 Pineda-Lucena A. . . 4 Wu B. . . 5 Semesi A. . . 6 Le B. . . 7 Ramelot T. . . 8 Lee G. M. . 9 Bhattacharyya S. . . 10 Gutierrez P. . . 11 Denisov A. . . 12 Lee C. H. . 13 Cort J. R. . 14 Kozlov G. . . 15 Liao J. . . 16 Finak G. . . 17 Chen L. . . 18 Wishart D. . . 19 Lee W. . . 20 McIntosh L. P. . 21 Gehring K. . . 22 Kennedy M. A. . 23 Edwards A. M. . 24 Arrowsmith C. H. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 99 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1825 _Page_last 1830 _Year 2002 _Details . loop_ _Keyword 'structural genomics' stop_ save_ ################################## # Molecular system description # ################################## save_system_mth1598 _Saveframe_category molecular_system _Mol_system_name 'Conserved Hypothetical Protein MTH1598' _Abbreviation_common mth1598 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Conserved Hypothetical Protein MTH1598' $mth1598 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function hypothetical stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mth1598 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'single chain biopolymer' _Abbreviation_common mth1598 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MKGFEFFDVTADAGFWAYGH DLEEVFENAALAMFEVMTDT SLVEAAEERRVEITSEDRVS LLYDWLDELLFIHDTEFILF SKFKVKIDEKDDGLHLTGTA MGEEIKEGHERRDEVKAVTF HMMEILDEDGLIKARVILDL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 GLY 4 PHE 5 GLU 6 PHE 7 PHE 8 ASP 9 VAL 10 THR 11 ALA 12 ASP 13 ALA 14 GLY 15 PHE 16 TRP 17 ALA 18 TYR 19 GLY 20 HIS 21 ASP 22 LEU 23 GLU 24 GLU 25 VAL 26 PHE 27 GLU 28 ASN 29 ALA 30 ALA 31 LEU 32 ALA 33 MET 34 PHE 35 GLU 36 VAL 37 MET 38 THR 39 ASP 40 THR 41 SER 42 LEU 43 VAL 44 GLU 45 ALA 46 ALA 47 GLU 48 GLU 49 ARG 50 ARG 51 VAL 52 GLU 53 ILE 54 THR 55 SER 56 GLU 57 ASP 58 ARG 59 VAL 60 SER 61 LEU 62 LEU 63 TYR 64 ASP 65 TRP 66 LEU 67 ASP 68 GLU 69 LEU 70 LEU 71 PHE 72 ILE 73 HIS 74 ASP 75 THR 76 GLU 77 PHE 78 ILE 79 LEU 80 PHE 81 SER 82 LYS 83 PHE 84 LYS 85 VAL 86 LYS 87 ILE 88 ASP 89 GLU 90 LYS 91 ASP 92 ASP 93 GLY 94 LEU 95 HIS 96 LEU 97 THR 98 GLY 99 THR 100 ALA 101 MET 102 GLY 103 GLU 104 GLU 105 ILE 106 LYS 107 GLU 108 GLY 109 HIS 110 GLU 111 ARG 112 ARG 113 ASP 114 GLU 115 VAL 116 LYS 117 ALA 118 VAL 119 THR 120 PHE 121 HIS 122 MET 123 MET 124 GLU 125 ILE 126 LEU 127 ASP 128 GLU 129 ASP 130 GLY 131 LEU 132 ILE 133 LYS 134 ALA 135 ARG 136 VAL 137 ILE 138 LEU 139 ASP 140 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-16 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 PDB 1JW3 "Solution Structure Of Methanobacterium Thermoautotrophicum Protein 1598. Ontario Centre For Structural Proteomics Target Mth159" 100.00 140 100.00 100.00 1.11e-91 DBJ BAM70705 "conserved hypothetical protein [Methanothermobacter thermautotrophicus CaT2]" 100.00 140 99.29 99.29 6.58e-91 GB AAB86071 "conserved protein [Methanothermobacter thermautotrophicus str. Delta H]" 100.00 140 100.00 100.00 1.11e-91 REF NP_276710 "hypothetical protein MTH1598 [Methanothermobacter thermautotrophicus str. Delta H]" 100.00 140 100.00 100.00 1.11e-91 REF WP_010877206 "archease [Methanothermobacter thermautotrophicus]" 100.00 140 100.00 100.00 1.11e-91 SP O27635 "RecName: Full=Protein archease [Methanothermobacter thermautotrophicus str. Delta H]" 100.00 140 100.00 100.00 1.11e-91 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mth1598 'Methanothermobacter thermoautotrophicus' 145262 Archaea Euryarchaeota Methanobacterium thermoautotrophicum 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 _Details $mth1598 'recombinant technology' . . . . . 'Cloned from genomic DNA.' 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 $mth1598 2 mM '[U-15N; U-13C]' NaCl 300 mM . phosphate 10 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2000.02.14 loop_ _Task processing stop_ _Details Delagio save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.95 loop_ _Task 'data analysis' stop_ _Details Goddard save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task 'structure solution' stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_4D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-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_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-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 '3D 15N-separated NOESY' _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 6.5 0.2 na temperature 298 1 K 'ionic strength' 300 . 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 spherical internal spherical 1.000000000 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_ _Experiment_label '4D 13C-separated NOESY' '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Conserved Hypothetical Protein MTH1598' _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 MET CA C 55.627 0.085 1 2 . 1 MET CB C 33.170 0.181 1 3 . 1 MET CG C 31.780 0.107 1 4 . 1 MET C C 175.552 0.000 1 5 . 1 MET HA H 4.353 0.011 1 6 . 1 MET HB2 H 1.944 0.013 1 7 . 1 MET HB3 H 2.023 0.007 1 8 . 1 MET HG2 H 2.477 0.013 1 9 . 2 LYS CA C 56.382 0.042 1 10 . 2 LYS CB C 33.352 0.049 1 11 . 2 LYS CD C 29.327 0.005 1 12 . 2 LYS CG C 24.760 0.003 1 13 . 2 LYS C C 176.471 0.000 1 14 . 2 LYS H H 8.212 0.018 1 15 . 2 LYS HA H 4.309 0.014 1 16 . 2 LYS HB2 H 1.648 0.009 1 17 . 2 LYS HB3 H 1.719 0.008 1 18 . 2 LYS HD2 H 1.737 0.000 1 19 . 2 LYS HD3 H 1.673 0.007 1 20 . 2 LYS HE2 H 3.025 0.000 1 21 . 2 LYS HE3 H 2.984 0.009 1 22 . 2 LYS HG2 H 1.379 0.006 1 23 . 2 LYS HG3 H 1.337 0.004 1 24 . 2 LYS N N 122.499 0.001 1 25 . 3 GLY CA C 46.293 0.046 1 26 . 3 GLY C C 172.610 0.000 1 27 . 3 GLY H H 8.450 0.016 1 28 . 3 GLY HA2 H 4.044 0.017 1 29 . 3 GLY N N 108.809 0.020 1 30 . 4 PHE CA C 55.756 0.064 1 31 . 4 PHE CB C 41.544 0.091 1 32 . 4 PHE CD1 C 132.485 0.164 1 33 . 4 PHE C C 173.806 0.000 1 34 . 4 PHE H H 7.140 0.016 1 35 . 4 PHE HA H 5.613 0.020 1 36 . 4 PHE HB2 H 3.082 0.019 1 37 . 4 PHE HB3 H 2.656 0.014 1 38 . 4 PHE HD1 H 6.573 0.016 1 39 . 4 PHE HE1 H 6.986 0.016 1 40 . 4 PHE HZ H 7.327 0.012 1 41 . 4 PHE N N 112.927 0.097 1 42 . 5 GLU CA C 55.491 0.093 1 43 . 5 GLU CB C 34.422 0.014 1 44 . 5 GLU CG C 36.552 0.010 1 45 . 5 GLU H H 9.197 0.021 1 46 . 5 GLU HA H 4.714 0.018 1 47 . 5 GLU HB2 H 2.326 0.010 1 48 . 5 GLU HG2 H 2.539 0.013 1 49 . 5 GLU N N 118.353 0.018 1 50 . 6 PHE CA C 58.559 0.069 1 51 . 6 PHE CB C 40.480 0.014 1 52 . 6 PHE CD1 C 131.837 0.008 1 53 . 6 PHE CE1 C 131.666 0.071 1 54 . 6 PHE C C 176.428 0.000 1 55 . 6 PHE H H 9.058 0.020 1 56 . 6 PHE HA H 5.223 0.021 1 57 . 6 PHE HB2 H 3.480 0.021 1 58 . 6 PHE HB3 H 3.080 0.015 1 59 . 6 PHE HD1 H 7.595 0.016 1 60 . 6 PHE HE1 H 7.319 0.016 1 61 . 6 PHE HZ H 6.604 0.020 1 62 . 6 PHE N N 123.718 0.006 1 63 . 7 PHE CA C 55.599 0.058 1 64 . 7 PHE CB C 40.470 0.048 1 65 . 7 PHE CD1 C 131.785 0.082 1 66 . 7 PHE CE1 C 130.705 0.000 1 67 . 7 PHE C C 174.652 0.000 1 68 . 7 PHE CZ C 128.872 0.000 1 69 . 7 PHE H H 8.124 0.019 1 70 . 7 PHE HA H 5.140 0.014 1 71 . 7 PHE HB2 H 3.276 0.017 1 72 . 7 PHE HD1 H 7.032 0.012 1 73 . 7 PHE HE1 H 6.596 0.009 1 74 . 7 PHE HZ H 6.387 0.007 1 75 . 7 PHE N N 118.941 0.025 1 76 . 8 ASP CA C 55.328 0.169 1 77 . 8 ASP CB C 41.876 0.020 1 78 . 8 ASP C C 176.333 0.000 1 79 . 8 ASP H H 8.670 0.019 1 80 . 8 ASP HA H 4.764 0.021 1 81 . 8 ASP HB2 H 2.796 0.013 1 82 . 8 ASP N N 120.332 0.031 1 83 . 9 VAL CA C 61.795 0.126 1 84 . 9 VAL CB C 33.372 0.038 1 85 . 9 VAL CG1 C 21.786 0.021 1 86 . 9 VAL CG2 C 20.550 0.031 1 87 . 9 VAL C C 175.978 0.000 1 88 . 9 VAL H H 8.423 0.016 1 89 . 9 VAL HA H 4.362 0.014 1 90 . 9 VAL HB H 2.136 0.012 1 91 . 9 VAL HG1 H 0.998 0.012 1 92 . 9 VAL HG2 H 0.920 0.017 1 93 . 9 VAL N N 121.185 0.020 1 94 . 10 THR CA C 63.915 0.100 1 95 . 10 THR CB C 69.028 0.087 1 96 . 10 THR CG2 C 21.854 0.223 1 97 . 10 THR C C 174.606 0.000 1 98 . 10 THR H H 8.405 0.011 1 99 . 10 THR HA H 4.108 0.017 1 100 . 10 THR HB H 4.309 0.014 1 101 . 10 THR HG2 H 1.295 0.012 1 102 . 10 THR N N 117.188 0.009 1 103 . 11 ALA CA C 53.475 0.032 1 104 . 11 ALA CB C 19.557 0.039 1 105 . 11 ALA C C 176.626 0.000 1 106 . 11 ALA H H 8.335 0.015 1 107 . 11 ALA HA H 4.339 0.012 1 108 . 11 ALA HB H 1.492 0.013 1 109 . 11 ALA N N 125.468 0.004 1 110 . 12 ASP CA C 54.722 0.041 1 111 . 12 ASP CB C 42.622 0.021 1 112 . 12 ASP C C 174.111 0.000 1 113 . 12 ASP H H 7.935 0.017 1 114 . 12 ASP HA H 4.833 0.018 1 115 . 12 ASP HB2 H 3.198 0.020 1 116 . 12 ASP HB3 H 2.415 0.013 1 117 . 12 ASP N N 119.399 0.025 1 118 . 13 ALA CA C 51.502 0.084 1 119 . 13 ALA CB C 21.530 0.064 1 120 . 13 ALA C C 175.729 0.000 1 121 . 13 ALA H H 8.292 0.018 1 122 . 13 ALA HA H 4.784 0.015 1 123 . 13 ALA HB H 1.423 0.007 1 124 . 13 ALA N N 121.739 0.007 1 125 . 14 GLY CA C 44.916 0.057 1 126 . 14 GLY H H 8.207 0.014 1 127 . 14 GLY HA2 H 4.118 0.019 1 128 . 14 GLY HA3 H 3.548 0.016 1 129 . 14 GLY N N 106.799 0.009 1 130 . 15 PHE CA C 55.687 0.041 1 131 . 15 PHE CB C 41.260 0.014 1 132 . 15 PHE CD1 C 132.618 0.101 1 133 . 15 PHE C C 173.614 0.000 1 134 . 15 PHE CZ C 131.632 0.000 1 135 . 15 PHE H H 8.182 0.015 1 136 . 15 PHE HA H 5.030 0.022 1 137 . 15 PHE HB2 H 2.775 0.016 1 138 . 15 PHE HB3 H 2.634 0.015 1 139 . 15 PHE HD1 H 6.590 0.012 1 140 . 15 PHE HE1 H 7.341 0.015 1 141 . 15 PHE HZ H 7.610 0.019 1 142 . 15 PHE N N 115.759 0.051 1 143 . 16 TRP CA C 55.619 0.016 1 144 . 16 TRP CB C 32.551 0.035 1 145 . 16 TRP CD1 C 127.747 0.036 1 146 . 16 TRP C C 176.091 0.000 1 147 . 16 TRP CZ2 C 115.054 0.000 1 148 . 16 TRP H H 8.918 0.020 1 149 . 16 TRP HA H 5.857 0.017 1 150 . 16 TRP HB2 H 3.035 0.020 1 151 . 16 TRP HB3 H 2.736 0.017 1 152 . 16 TRP HD1 H 7.345 0.027 1 153 . 16 TRP HE1 H 9.985 0.034 1 154 . 16 TRP HZ2 H 7.371 0.012 1 155 . 16 TRP N N 117.262 0.004 1 156 . 16 TRP NE1 N 128.437 0.000 1 157 . 17 ALA CA C 50.058 0.023 1 158 . 17 ALA CB C 21.889 0.034 1 159 . 17 ALA C C 175.408 0.000 1 160 . 17 ALA H H 9.643 0.017 1 161 . 17 ALA HA H 5.240 0.017 1 162 . 17 ALA HB H 1.533 0.013 1 163 . 17 ALA N N 124.226 0.014 1 164 . 18 TYR CA C 56.180 0.068 1 165 . 18 TYR CB C 43.057 0.010 1 166 . 18 TYR CD1 C 133.164 0.066 1 167 . 18 TYR CE1 C 117.868 0.123 1 168 . 18 TYR C C 175.783 0.000 1 169 . 18 TYR H H 8.662 0.019 1 170 . 18 TYR HA H 5.841 0.018 1 171 . 18 TYR HB2 H 3.076 0.023 1 172 . 18 TYR HB3 H 2.871 0.020 1 173 . 18 TYR HD1 H 6.960 0.016 1 174 . 18 TYR HE1 H 6.533 0.018 1 175 . 18 TYR N N 118.885 0.044 1 176 . 19 GLY CA C 45.865 0.013 1 177 . 19 GLY H H 8.642 0.014 1 178 . 19 GLY HA2 H 4.305 0.017 1 179 . 19 GLY HA3 H 4.038 0.018 1 180 . 19 GLY N N 104.067 0.047 1 181 . 20 HIS CA C 57.914 0.028 1 182 . 20 HIS CB C 29.266 0.037 1 183 . 20 HIS CD2 C 121.051 0.000 1 184 . 20 HIS C C 173.916 0.000 1 185 . 20 HIS H H 9.738 0.017 1 186 . 20 HIS HA H 4.778 0.017 1 187 . 20 HIS HB2 H 3.532 0.016 1 188 . 20 HIS HB3 H 3.258 0.016 1 189 . 20 HIS HD2 H 7.516 0.014 1 190 . 20 HIS HE1 H 7.957 0.002 1 191 . 20 HIS N N 117.828 0.005 1 192 . 21 ASP CA C 52.122 0.047 1 193 . 21 ASP CB C 42.773 0.031 1 194 . 21 ASP C C 175.228 0.000 1 195 . 21 ASP H H 7.930 0.016 1 196 . 21 ASP HA H 4.585 0.014 1 197 . 21 ASP HB2 H 3.119 0.015 1 198 . 21 ASP HB3 H 2.890 0.018 1 199 . 21 ASP N N 114.656 0.043 1 200 . 22 LEU CA C 57.824 0.105 1 201 . 22 LEU CB C 42.242 0.064 1 202 . 22 LEU CD1 C 24.655 0.083 1 203 . 22 LEU CD2 C 25.075 0.000 1 204 . 22 LEU CG C 26.192 0.062 1 205 . 22 LEU C C 177.881 0.000 1 206 . 22 LEU H H 8.865 0.017 1 207 . 22 LEU HA H 3.946 0.017 1 208 . 22 LEU HB2 H 1.469 0.013 1 209 . 22 LEU HB3 H 1.544 0.013 1 210 . 22 LEU HD1 H 1.047 0.014 1 211 . 22 LEU HD2 H 0.845 0.014 1 212 . 22 LEU HG H 1.649 0.020 1 213 . 22 LEU N N 120.361 0.009 1 214 . 23 GLU CA C 61.110 0.022 1 215 . 23 GLU CB C 28.151 0.007 1 216 . 23 GLU CG C 38.458 0.014 1 217 . 23 GLU C C 177.974 0.000 1 218 . 23 GLU H H 8.597 0.016 1 219 . 23 GLU HA H 3.313 0.018 1 220 . 23 GLU HB2 H 2.157 0.014 1 221 . 23 GLU HB3 H 1.928 0.012 1 222 . 23 GLU HG2 H 2.132 0.002 1 223 . 23 GLU HG3 H 2.191 0.005 1 224 . 23 GLU N N 118.059 0.003 1 225 . 24 GLU CA C 59.645 0.048 1 226 . 24 GLU CB C 30.800 0.017 1 227 . 24 GLU CG C 36.828 0.051 1 228 . 24 GLU C C 179.067 0.000 1 229 . 24 GLU H H 8.316 0.020 1 230 . 24 GLU HA H 4.220 0.014 1 231 . 24 GLU HB2 H 2.415 0.014 1 232 . 24 GLU HB3 H 2.257 0.013 1 233 . 24 GLU HG2 H 2.763 0.014 1 234 . 24 GLU N N 119.087 0.038 1 235 . 25 VAL CA C 66.819 0.037 1 236 . 25 VAL CB C 31.505 0.089 1 237 . 25 VAL CG1 C 23.939 0.071 1 238 . 25 VAL CG2 C 22.054 0.049 1 239 . 25 VAL C C 177.510 0.000 1 240 . 25 VAL H H 7.774 0.015 1 241 . 25 VAL HA H 3.596 0.015 1 242 . 25 VAL HB H 2.484 0.011 1 243 . 25 VAL HG1 H 1.037 0.013 1 244 . 25 VAL HG2 H 0.970 0.013 1 245 . 25 VAL N N 117.301 0.042 1 246 . 26 PHE CA C 62.122 0.028 1 247 . 26 PHE CB C 39.180 0.009 1 248 . 26 PHE CD1 C 131.742 0.095 1 249 . 26 PHE C C 180.079 0.000 1 250 . 26 PHE H H 8.574 0.018 1 251 . 26 PHE HA H 3.987 0.016 1 252 . 26 PHE HB2 H 3.376 0.017 1 253 . 26 PHE HB3 H 2.211 0.015 1 254 . 26 PHE HD1 H 6.874 0.019 1 255 . 26 PHE HE1 H 6.973 0.006 1 256 . 26 PHE HZ H 7.802 0.010 1 257 . 26 PHE N N 120.956 0.010 1 258 . 27 GLU CA C 60.574 0.023 1 259 . 27 GLU CB C 29.267 0.014 1 260 . 27 GLU CG C 37.165 0.001 1 261 . 27 GLU C C 178.208 0.000 1 262 . 27 GLU H H 8.512 0.018 1 263 . 27 GLU HA H 3.945 0.018 1 264 . 27 GLU HB2 H 2.516 0.010 1 265 . 27 GLU HB3 H 2.305 0.009 1 266 . 27 GLU HG2 H 2.724 0.014 1 267 . 27 GLU HG3 H 2.106 0.015 1 268 . 27 GLU N N 123.048 0.003 1 269 . 28 ASN CA C 55.785 0.002 1 270 . 28 ASN CB C 38.370 0.019 1 271 . 28 ASN C C 177.013 0.000 1 272 . 28 ASN H H 8.680 0.018 1 273 . 28 ASN HA H 4.847 0.014 1 274 . 28 ASN HB2 H 3.179 0.016 1 275 . 28 ASN HB3 H 3.040 0.017 1 276 . 28 ASN N N 118.303 0.029 1 277 . 29 ALA CA C 54.255 0.028 1 278 . 29 ALA CB C 18.636 0.038 1 279 . 29 ALA C C 177.481 0.000 1 280 . 29 ALA H H 9.019 0.017 1 281 . 29 ALA HA H 3.991 0.017 1 282 . 29 ALA HB H 1.482 0.013 1 283 . 29 ALA N N 121.761 0.000 1 284 . 30 ALA CA C 54.941 0.032 1 285 . 30 ALA CB C 15.912 0.071 1 286 . 30 ALA C C 177.856 0.000 1 287 . 30 ALA H H 7.166 0.014 1 288 . 30 ALA HA H 3.374 0.015 1 289 . 30 ALA HB H 0.249 0.013 1 290 . 30 ALA N N 118.826 0.000 1 291 . 31 LEU CA C 58.456 0.012 1 292 . 31 LEU CB C 42.013 0.035 1 293 . 31 LEU CD1 C 26.604 0.001 1 294 . 31 LEU CD2 C 23.728 0.003 1 295 . 31 LEU CG C 27.781 0.006 1 296 . 31 LEU C C 177.481 0.000 1 297 . 31 LEU H H 7.277 0.021 1 298 . 31 LEU HA H 4.121 0.015 1 299 . 31 LEU HB2 H 2.021 0.015 1 300 . 31 LEU HD1 H 1.343 0.001 1 301 . 31 LEU HD2 H 1.357 0.010 1 302 . 31 LEU HG H 1.727 0.028 1 303 . 31 LEU N N 118.667 0.003 1 304 . 32 ALA CA C 54.627 0.096 1 305 . 32 ALA CB C 15.864 0.083 1 306 . 32 ALA C C 178.340 0.000 1 307 . 32 ALA H H 7.697 0.019 1 308 . 32 ALA HA H 2.437 0.013 1 309 . 32 ALA HB H -0.431 0.016 1 310 . 32 ALA N N 120.561 0.000 1 311 . 33 MET CA C 59.989 0.041 1 312 . 33 MET CB C 33.272 0.037 1 313 . 33 MET CG C 32.168 0.003 1 314 . 33 MET C C 178.153 0.000 1 315 . 33 MET H H 7.373 0.015 1 316 . 33 MET HA H 3.627 0.019 1 317 . 33 MET HB2 H 1.751 0.009 1 318 . 33 MET HB3 H 2.244 0.012 1 319 . 33 MET HG2 H 2.124 0.016 1 320 . 33 MET HG3 H 1.693 0.005 1 321 . 33 MET N N 114.012 0.086 1 322 . 34 PHE CA C 64.020 0.024 1 323 . 34 PHE CB C 39.328 0.020 1 324 . 34 PHE CD1 C 132.729 0.041 1 325 . 34 PHE CE1 C 131.078 0.000 1 326 . 34 PHE C C 178.340 0.000 1 327 . 34 PHE H H 8.066 0.017 1 328 . 34 PHE HA H 4.022 0.017 1 329 . 34 PHE HB2 H 3.212 0.020 1 330 . 34 PHE HD1 H 7.736 0.011 1 331 . 34 PHE HE1 H 7.275 0.031 1 332 . 34 PHE HZ H 6.957 0.009 1 333 . 34 PHE N N 115.126 0.042 1 334 . 35 GLU CA C 58.316 0.009 1 335 . 35 GLU CB C 30.802 0.039 1 336 . 35 GLU CG C 38.123 0.005 1 337 . 35 GLU C C 179.768 0.000 1 338 . 35 GLU H H 8.768 0.019 1 339 . 35 GLU HA H 5.130 0.016 1 340 . 35 GLU HB2 H 2.421 0.021 1 341 . 35 GLU HG2 H 2.509 0.009 1 342 . 35 GLU HG3 H 2.440 0.009 1 343 . 35 GLU N N 123.533 0.017 1 344 . 36 VAL CA C 65.926 0.043 1 345 . 36 VAL CB C 31.169 0.050 1 346 . 36 VAL CG1 C 22.490 0.112 1 347 . 36 VAL CG2 C 24.443 0.078 1 348 . 36 VAL C C 176.661 0.000 1 349 . 36 VAL H H 7.602 0.017 1 350 . 36 VAL HA H 3.509 0.015 1 351 . 36 VAL HB H 2.314 0.009 1 352 . 36 VAL HG1 H 0.736 0.012 1 353 . 36 VAL HG2 H 1.036 0.016 1 354 . 36 VAL N N 120.451 0.003 1 355 . 37 MET CA C 57.165 0.064 1 356 . 37 MET CB C 36.335 0.014 1 357 . 37 MET CG C 32.724 0.000 1 358 . 37 MET C C 178.070 0.000 1 359 . 37 MET H H 6.948 0.015 1 360 . 37 MET HA H 5.006 0.015 1 361 . 37 MET HB2 H 1.860 0.016 1 362 . 37 MET HB3 H 2.142 0.011 1 363 . 37 MET HG2 H 2.253 0.020 1 364 . 37 MET HG3 H 2.699 0.015 1 365 . 37 MET N N 114.021 0.075 1 366 . 38 THR CA C 60.603 0.110 1 367 . 38 THR CB C 70.962 0.003 1 368 . 38 THR CG2 C 18.748 0.015 1 369 . 38 THR H H 9.126 0.020 1 370 . 38 THR HA H 4.782 0.019 1 371 . 38 THR HB H 3.955 0.007 1 372 . 38 THR HG2 H 0.993 0.011 1 373 . 38 THR N N 117.941 0.011 1 374 . 39 ASP CA C 52.559 0.026 1 375 . 39 ASP CB C 40.740 0.012 1 376 . 39 ASP C C 178.917 0.000 1 377 . 39 ASP H H 6.756 0.024 1 378 . 39 ASP HA H 4.954 0.018 1 379 . 39 ASP HB2 H 3.068 0.012 1 380 . 39 ASP HB3 H 2.756 0.014 1 381 . 39 ASP N N 116.552 0.042 1 382 . 40 THR CA C 66.261 0.021 1 383 . 40 THR CB C 69.384 0.059 1 384 . 40 THR CG2 C 23.073 0.381 1 385 . 40 THR C C 176.270 0.000 1 386 . 40 THR H H 9.068 0.019 1 387 . 40 THR HA H 3.857 0.010 1 388 . 40 THR HB H 4.296 0.015 1 389 . 40 THR HG2 H 1.534 0.012 1 390 . 40 THR N N 121.073 0.023 1 391 . 41 SER CA C 61.502 0.121 1 392 . 41 SER CB C 62.889 0.196 1 393 . 41 SER C C 175.245 0.000 1 394 . 41 SER H H 8.614 0.020 1 395 . 41 SER HA H 4.465 0.009 1 396 . 41 SER HB2 H 4.093 0.014 1 397 . 41 SER N N 118.758 0.031 1 398 . 42 LEU CA C 53.824 0.034 1 399 . 42 LEU CB C 42.448 0.056 1 400 . 42 LEU CD1 C 25.941 0.056 1 401 . 42 LEU CD2 C 22.290 0.012 1 402 . 42 LEU CG C 26.894 0.000 1 403 . 42 LEU C C 175.778 0.000 1 404 . 42 LEU H H 7.341 0.018 1 405 . 42 LEU HA H 4.603 0.017 1 406 . 42 LEU HB2 H 1.936 0.016 1 407 . 42 LEU HD1 H 1.144 0.014 1 408 . 42 LEU HD2 H 0.897 0.016 1 409 . 42 LEU HG H 1.604 0.016 1 410 . 42 LEU N N 119.765 0.000 1 411 . 43 VAL CA C 61.369 0.016 1 412 . 43 VAL CB C 32.210 0.073 1 413 . 43 VAL CG1 C 22.199 0.058 1 414 . 43 VAL CG2 C 21.662 0.033 1 415 . 43 VAL C C 175.497 0.000 1 416 . 43 VAL H H 7.224 0.017 1 417 . 43 VAL HA H 4.253 0.014 1 418 . 43 VAL HB H 2.102 0.013 1 419 . 43 VAL HG1 H 0.562 0.025 1 420 . 43 VAL HG2 H 0.678 0.013 1 421 . 43 VAL N N 121.173 0.005 1 422 . 44 GLU CA C 56.184 0.060 1 423 . 44 GLU CB C 30.337 0.122 1 424 . 44 GLU CG C 36.291 0.011 1 425 . 44 GLU C C 175.309 0.000 1 426 . 44 GLU H H 9.192 0.013 1 427 . 44 GLU HA H 4.040 0.014 1 428 . 44 GLU HB2 H 1.753 0.013 1 429 . 44 GLU HB3 H 1.851 0.013 1 430 . 44 GLU HG2 H 2.310 0.012 1 431 . 44 GLU HG3 H 2.191 0.016 1 432 . 44 GLU N N 132.429 0.133 1 433 . 45 ALA CA C 50.220 0.070 1 434 . 45 ALA CB C 16.972 0.046 1 435 . 45 ALA C C 175.860 0.000 1 436 . 45 ALA H H 8.332 0.022 1 437 . 45 ALA HA H 4.165 0.015 1 438 . 45 ALA HB H 1.212 0.013 1 439 . 45 ALA N N 125.887 0.003 1 440 . 46 ALA CA C 54.038 0.024 1 441 . 46 ALA CB C 21.563 0.095 1 442 . 46 ALA C C 177.504 0.000 1 443 . 46 ALA H H 7.934 0.017 1 444 . 46 ALA HA H 4.410 0.013 1 445 . 46 ALA HB H 1.529 0.014 1 446 . 46 ALA N N 126.911 0.067 1 447 . 47 GLU CA C 54.786 0.090 1 448 . 47 GLU CB C 32.594 0.074 1 449 . 47 GLU CG C 35.870 0.271 1 450 . 47 GLU C C 174.535 0.000 1 451 . 47 GLU H H 9.293 0.020 1 452 . 47 GLU HA H 4.712 0.016 1 453 . 47 GLU HB2 H 1.874 0.011 1 454 . 47 GLU HB3 H 2.065 0.013 1 455 . 47 GLU HG2 H 2.199 0.010 1 456 . 47 GLU HG3 H 2.366 0.017 1 457 . 47 GLU N N 118.278 0.006 1 458 . 48 GLU CA C 54.797 0.105 1 459 . 48 GLU CB C 33.845 0.099 1 460 . 48 GLU CG C 36.970 0.038 1 461 . 48 GLU C C 177.276 0.000 1 462 . 48 GLU H H 8.690 0.015 1 463 . 48 GLU HA H 5.392 0.014 1 464 . 48 GLU HB2 H 1.948 0.013 1 465 . 48 GLU HG2 H 2.059 0.009 1 466 . 48 GLU HG3 H 2.152 0.012 1 467 . 48 GLU N N 120.572 0.011 1 468 . 49 ARG CA C 53.619 0.005 1 469 . 49 ARG CB C 32.827 0.024 1 470 . 49 ARG CD C 41.940 0.022 1 471 . 49 ARG CG C 27.403 0.048 1 472 . 49 ARG C C 173.940 0.000 1 473 . 49 ARG H H 9.292 0.016 1 474 . 49 ARG HA H 4.862 0.015 1 475 . 49 ARG HB2 H 1.718 0.012 1 476 . 49 ARG HD2 H 3.756 0.022 1 477 . 49 ARG HD3 H 3.420 0.018 1 478 . 49 ARG HG2 H 1.758 0.002 1 479 . 49 ARG HG3 H 1.672 0.003 1 480 . 49 ARG N N 123.516 0.005 1 481 . 50 ARG CA C 54.851 0.061 1 482 . 50 ARG CB C 32.586 0.101 1 483 . 50 ARG CD C 43.216 0.301 1 484 . 50 ARG CG C 27.977 0.094 1 485 . 50 ARG C C 175.579 0.000 1 486 . 50 ARG H H 8.697 0.020 1 487 . 50 ARG HA H 5.342 0.018 1 488 . 50 ARG HB2 H 1.900 0.021 1 489 . 50 ARG HB3 H 1.781 0.011 1 490 . 50 ARG HD2 H 3.219 0.014 1 491 . 50 ARG HG2 H 1.636 0.010 1 492 . 50 ARG N N 122.793 0.000 1 493 . 51 VAL CA C 60.949 0.018 1 494 . 51 VAL CB C 36.059 0.027 1 495 . 51 VAL CG1 C 22.025 0.077 1 496 . 51 VAL CG2 C 19.796 0.048 1 497 . 51 VAL C C 174.330 0.000 1 498 . 51 VAL H H 9.270 0.022 1 499 . 51 VAL HA H 4.517 0.015 1 500 . 51 VAL HB H 2.075 0.013 1 501 . 51 VAL HG1 H 1.134 0.019 1 502 . 51 VAL HG2 H 0.954 0.011 1 503 . 51 VAL N N 124.116 0.018 1 504 . 52 GLU CA C 55.508 0.073 1 505 . 52 GLU CB C 32.319 0.072 1 506 . 52 GLU CG C 36.614 0.287 1 507 . 52 GLU C C 175.209 0.000 1 508 . 52 GLU H H 8.810 0.018 1 509 . 52 GLU HA H 5.479 0.017 1 510 . 52 GLU HB2 H 2.074 0.016 1 511 . 52 GLU HB3 H 1.993 0.011 1 512 . 52 GLU HG2 H 2.359 0.015 1 513 . 52 GLU N N 127.164 0.000 1 514 . 53 ILE CA C 60.355 0.083 1 515 . 53 ILE CB C 44.443 0.019 1 516 . 53 ILE CD1 C 14.805 0.130 1 517 . 53 ILE CG1 C 27.427 0.041 1 518 . 53 ILE CG2 C 19.138 0.175 1 519 . 53 ILE C C 174.316 0.000 1 520 . 53 ILE H H 8.678 0.019 1 521 . 53 ILE HA H 4.702 0.015 1 522 . 53 ILE HB H 1.795 0.012 1 523 . 53 ILE HD1 H 1.022 0.010 1 524 . 53 ILE HG12 H 1.190 0.020 1 525 . 53 ILE HG13 H 1.530 0.013 1 526 . 53 ILE HG2 H 1.070 0.011 1 527 . 53 ILE N N 122.442 0.038 1 528 . 54 THR CA C 60.977 0.023 1 529 . 54 THR CB C 71.034 0.080 1 530 . 54 THR CG2 C 21.061 0.041 1 531 . 54 THR C C 173.935 0.000 1 532 . 54 THR H H 8.521 0.017 1 533 . 54 THR HA H 5.392 0.016 1 534 . 54 THR HB H 3.858 0.012 1 535 . 54 THR HG2 H 0.873 0.013 1 536 . 54 THR N N 120.556 0.000 1 537 . 55 SER CA C 57.948 0.004 1 538 . 55 SER CB C 65.594 0.059 1 539 . 55 SER C C 174.028 0.000 1 540 . 55 SER H H 8.679 0.017 1 541 . 55 SER HA H 4.884 0.017 1 542 . 55 SER HB2 H 3.763 0.019 1 543 . 55 SER HB3 H 3.629 0.015 1 544 . 55 SER N N 119.412 0.009 1 545 . 56 GLU CA C 59.023 0.067 1 546 . 56 GLU CB C 30.837 0.076 1 547 . 56 GLU CG C 36.706 0.153 1 548 . 56 GLU C C 175.588 0.000 1 549 . 56 GLU H H 8.859 0.016 1 550 . 56 GLU HA H 4.312 0.016 1 551 . 56 GLU HB2 H 2.176 0.013 1 552 . 56 GLU HG2 H 2.402 0.016 1 553 . 56 GLU N N 120.363 0.009 1 554 . 57 ASP CA C 52.938 0.015 1 555 . 57 ASP CB C 44.173 0.002 1 556 . 57 ASP C C 175.775 0.000 1 557 . 57 ASP H H 7.702 0.016 1 558 . 57 ASP HA H 4.898 0.014 1 559 . 57 ASP HB2 H 2.841 0.011 1 560 . 57 ASP HB3 H 3.047 0.015 1 561 . 57 ASP N N 113.571 0.114 1 562 . 58 ARG CA C 59.957 0.037 1 563 . 58 ARG CB C 30.612 0.056 1 564 . 58 ARG CG C 26.268 0.022 1 565 . 58 ARG C C 175.744 0.000 1 566 . 58 ARG H H 9.027 0.020 1 567 . 58 ARG HA H 4.077 0.014 1 568 . 58 ARG HB2 H 1.872 0.021 1 569 . 58 ARG HD2 H 3.016 0.013 1 570 . 58 ARG HD3 H 3.361 0.006 1 571 . 58 ARG HG2 H 1.778 0.008 1 572 . 58 ARG HG3 H 2.026 0.010 1 573 . 58 ARG N N 117.976 0.047 1 574 . 59 VAL CA C 66.927 0.079 1 575 . 59 VAL CB C 31.462 0.074 1 576 . 59 VAL CG1 C 23.893 0.135 1 577 . 59 VAL CG2 C 22.154 0.102 1 578 . 59 VAL C C 177.532 0.000 1 579 . 59 VAL H H 8.156 0.018 1 580 . 59 VAL HA H 3.773 0.013 1 581 . 59 VAL HB H 2.264 0.012 1 582 . 59 VAL HG1 H 1.102 0.011 1 583 . 59 VAL HG2 H 0.938 0.015 1 584 . 59 VAL N N 121.190 0.017 1 585 . 60 SER CA C 62.788 0.024 1 586 . 60 SER CB C 62.884 0.222 1 587 . 60 SER C C 175.737 0.000 1 588 . 60 SER H H 8.645 0.012 1 589 . 60 SER HA H 4.326 0.013 1 590 . 60 SER HB2 H 4.091 0.017 1 591 . 60 SER N N 117.009 0.078 1 592 . 61 LEU CA C 58.015 0.067 1 593 . 61 LEU CB C 43.259 0.027 1 594 . 61 LEU CD1 C 23.370 0.087 1 595 . 61 LEU CG C 26.967 0.040 1 596 . 61 LEU C C 177.812 0.000 1 597 . 61 LEU H H 8.271 0.022 1 598 . 61 LEU HA H 4.361 0.011 1 599 . 61 LEU HB2 H 2.270 0.013 1 600 . 61 LEU HB3 H 1.628 0.009 1 601 . 61 LEU HD1 H 0.936 0.013 1 602 . 61 LEU HD2 H 1.821 0.004 1 603 . 61 LEU HG H 0.668 0.011 1 604 . 61 LEU N N 121.214 0.000 1 605 . 62 LEU CA C 58.364 0.007 1 606 . 62 LEU CB C 39.500 0.011 1 607 . 62 LEU CD1 C 21.402 0.182 1 608 . 62 LEU CD2 C 26.567 0.000 1 609 . 62 LEU CG C 26.567 0.095 1 610 . 62 LEU C C 177.812 0.000 1 611 . 62 LEU H H 7.851 0.020 1 612 . 62 LEU HA H 3.685 0.011 1 613 . 62 LEU HB2 H 2.144 0.013 1 614 . 62 LEU HB3 H 1.098 0.009 1 615 . 62 LEU HD1 H 0.085 0.012 1 616 . 62 LEU HD2 H 1.272 0.012 1 617 . 62 LEU HG H 0.528 0.010 1 618 . 62 LEU N N 120.272 0.002 1 619 . 63 TYR CA C 63.084 0.008 1 620 . 63 TYR CB C 38.534 0.003 1 621 . 63 TYR CD1 C 133.377 0.107 1 622 . 63 TYR CE1 C 118.369 0.000 1 623 . 63 TYR C C 175.775 0.000 1 624 . 63 TYR H H 8.440 0.016 1 625 . 63 TYR HA H 3.724 0.018 1 626 . 63 TYR HB2 H 3.264 0.021 1 627 . 63 TYR HD1 H 7.108 0.024 1 628 . 63 TYR HE1 H 6.884 0.016 1 629 . 63 TYR N N 119.435 0.009 1 630 . 64 ASP CA C 57.954 0.000 1 631 . 64 ASP CB C 40.704 0.002 1 632 . 64 ASP C C 178.970 0.000 1 633 . 64 ASP H H 8.978 0.020 1 634 . 64 ASP HA H 4.284 0.018 1 635 . 64 ASP HB2 H 2.945 0.014 1 636 . 64 ASP HB3 H 2.717 0.011 1 637 . 64 ASP N N 119.195 0.000 1 638 . 65 TRP H H 8.530 0.019 1 639 . 65 TRP CA C 59.746 0.023 1 640 . 65 TRP CB C 31.158 0.076 1 641 . 65 TRP CD1 C 128.724 0.005 1 642 . 65 TRP C C 175.329 0.000 1 643 . 65 TRP CZ2 C 114.639 0.000 1 644 . 65 TRP HA H 4.572 0.017 1 645 . 65 TRP HB2 H 3.692 0.023 1 646 . 65 TRP HB3 H 3.363 0.022 1 647 . 65 TRP HD1 H 6.828 0.016 1 648 . 65 TRP HE1 H 9.514 0.028 1 649 . 65 TRP HZ2 H 6.850 0.007 1 650 . 65 TRP N N 123.301 0.006 1 651 . 65 TRP NE1 N 126.217 0.000 1 652 . 66 LEU CA C 57.702 0.036 1 653 . 66 LEU CB C 41.023 0.003 1 654 . 66 LEU CD1 C 20.207 0.215 1 655 . 66 LEU CD2 C 26.597 0.003 1 656 . 66 LEU CG C 27.082 0.075 1 657 . 66 LEU C C 178.756 0.000 1 658 . 66 LEU H H 7.982 0.015 1 659 . 66 LEU HA H 3.450 0.014 1 660 . 66 LEU HB2 H 1.343 0.018 1 661 . 66 LEU HB3 H 1.658 0.014 1 662 . 66 LEU HD1 H 0.479 0.016 1 663 . 66 LEU HD2 H 1.990 0.011 1 664 . 66 LEU HG H 0.788 0.012 1 665 . 66 LEU N N 116.520 0.020 1 666 . 67 ASP CA C 57.692 0.037 1 667 . 67 ASP CB C 42.697 0.003 1 668 . 67 ASP C C 178.943 0.000 1 669 . 67 ASP H H 9.150 0.017 1 670 . 67 ASP HA H 4.150 0.017 1 671 . 67 ASP HB2 H 2.364 0.012 1 672 . 67 ASP HB3 H 2.015 0.017 1 673 . 67 ASP N N 118.424 0.001 1 674 . 68 GLU CA C 59.535 0.012 1 675 . 68 GLU CB C 28.640 0.005 1 676 . 68 GLU CG C 35.504 0.005 1 677 . 68 GLU C C 179.263 0.000 1 678 . 68 GLU H H 8.279 0.019 1 679 . 68 GLU HA H 4.288 0.015 1 680 . 68 GLU HB2 H 2.348 0.015 1 681 . 68 GLU HB3 H 2.044 0.016 1 682 . 68 GLU HG2 H 2.454 0.004 1 683 . 68 GLU HG3 H 2.394 0.005 1 684 . 68 GLU N N 119.771 0.070 1 685 . 69 LEU CA C 58.234 0.027 1 686 . 69 LEU CB C 42.647 0.011 1 687 . 69 LEU CD1 C 25.864 0.161 1 688 . 69 LEU CD2 C 25.902 0.043 1 689 . 69 LEU CG C 21.596 0.198 1 690 . 69 LEU C C 179.826 0.000 1 691 . 69 LEU H H 7.651 0.016 1 692 . 69 LEU HA H 3.985 0.016 1 693 . 69 LEU HB2 H 1.807 0.012 1 694 . 69 LEU HB3 H 1.208 0.019 1 695 . 69 LEU HD1 H -0.573 0.016 1 696 . 69 LEU HD2 H 1.222 0.005 1 697 . 69 LEU HG H 0.105 0.009 1 698 . 69 LEU N N 117.837 0.045 1 699 . 70 LEU CA C 58.132 0.025 1 700 . 70 LEU CB C 41.847 0.071 1 701 . 70 LEU CD1 C 24.222 0.002 1 702 . 70 LEU C C 177.938 0.000 1 703 . 70 LEU H H 8.381 0.016 1 704 . 70 LEU HA H 3.961 0.012 1 705 . 70 LEU HB2 H 1.392 0.009 1 706 . 70 LEU HB3 H 2.022 0.012 1 707 . 70 LEU HD1 H 0.750 0.004 1 708 . 70 LEU HG H 1.734 0.017 1 709 . 70 LEU N N 120.945 0.014 1 710 . 71 PHE CA C 61.879 0.022 1 711 . 71 PHE CB C 38.975 0.037 1 712 . 71 PHE CD1 C 132.203 0.000 1 713 . 71 PHE CE1 C 132.087 0.000 1 714 . 71 PHE C C 179.823 0.000 1 715 . 71 PHE H H 8.496 0.018 1 716 . 71 PHE HA H 4.375 0.014 1 717 . 71 PHE HB2 H 3.420 0.016 1 718 . 71 PHE HD1 H 7.312 0.012 1 719 . 71 PHE HE1 H 7.411 0.006 1 720 . 71 PHE N N 121.054 0.049 1 721 . 72 ILE CA C 66.287 0.007 1 722 . 72 ILE CB C 38.824 0.063 1 723 . 72 ILE CD1 C 14.029 0.063 1 724 . 72 ILE CG1 C 28.921 0.055 1 725 . 72 ILE CG2 C 18.372 0.148 1 726 . 72 ILE C C 178.413 0.000 1 727 . 72 ILE H H 8.846 0.019 1 728 . 72 ILE HA H 3.521 0.015 1 729 . 72 ILE HB H 2.037 0.013 1 730 . 72 ILE HD1 H 0.917 0.010 1 731 . 72 ILE HG12 H 2.268 0.013 1 732 . 72 ILE HG13 H 1.205 0.011 1 733 . 72 ILE HG2 H 1.018 0.021 1 734 . 72 ILE N N 122.938 0.020 1 735 . 73 HIS CA C 60.113 0.005 1 736 . 73 HIS CB C 27.989 0.005 1 737 . 73 HIS C C 176.985 0.000 1 738 . 73 HIS H H 8.624 0.016 1 739 . 73 HIS HA H 4.557 0.015 1 740 . 73 HIS HB2 H 3.552 0.010 1 741 . 73 HIS HB3 H 3.861 0.011 1 742 . 73 HIS HD2 H 7.300 0.016 1 743 . 73 HIS HE1 H 6.570 0.018 1 744 . 73 HIS N N 119.153 0.040 1 745 . 74 ASP CA C 56.418 0.005 1 746 . 74 ASP CB C 41.076 0.002 1 747 . 74 ASP C C 176.892 0.000 1 748 . 74 ASP H H 8.951 0.019 1 749 . 74 ASP HA H 4.037 0.014 1 750 . 74 ASP HB2 H 2.783 0.016 1 751 . 74 ASP HB3 H 2.614 0.014 1 752 . 74 ASP N N 118.128 0.000 1 753 . 75 THR CA C 63.191 0.022 1 754 . 75 THR CB C 70.681 0.008 1 755 . 75 THR CG2 C 21.628 0.172 1 756 . 75 THR C C 175.863 0.000 1 757 . 75 THR H H 7.781 0.017 1 758 . 75 THR HA H 3.993 0.015 1 759 . 75 THR HB H 3.834 0.017 1 760 . 75 THR HG2 H 0.783 0.014 1 761 . 75 THR N N 107.962 0.000 1 762 . 76 GLU CA C 56.022 0.003 1 763 . 76 GLU CB C 30.605 0.015 1 764 . 76 GLU CG C 37.437 0.002 1 765 . 76 GLU C C 175.394 0.000 1 766 . 76 GLU H H 8.373 0.017 1 767 . 76 GLU HA H 4.324 0.017 1 768 . 76 GLU HB2 H 1.850 0.012 1 769 . 76 GLU HB3 H 2.234 0.018 1 770 . 76 GLU HG2 H 2.239 0.008 1 771 . 76 GLU HG3 H 2.081 0.009 1 772 . 76 GLU N N 119.183 0.060 1 773 . 77 PHE CA C 58.155 0.048 1 774 . 77 PHE CB C 35.358 0.001 1 775 . 77 PHE CD1 C 131.637 0.000 1 776 . 77 PHE CE1 C 131.677 0.023 1 777 . 77 PHE C C 173.281 0.000 1 778 . 77 PHE H H 7.086 0.016 1 779 . 77 PHE HA H 4.015 0.013 1 780 . 77 PHE HB2 H 3.333 0.016 1 781 . 77 PHE HB3 H 3.174 0.016 1 782 . 77 PHE HD1 H 7.052 0.001 1 783 . 77 PHE HE1 H 7.294 0.009 1 784 . 77 PHE N N 116.544 0.000 1 785 . 78 ILE CA C 59.155 0.019 1 786 . 78 ILE CB C 42.148 0.046 1 787 . 78 ILE CD1 C 12.974 0.116 1 788 . 78 ILE CG1 C 27.781 0.091 1 789 . 78 ILE CG2 C 16.612 0.064 1 790 . 78 ILE C C 173.750 0.000 1 791 . 78 ILE H H 6.535 0.016 1 792 . 78 ILE HA H 4.399 0.017 1 793 . 78 ILE HB H 0.997 0.021 1 794 . 78 ILE HD1 H 0.482 0.013 1 795 . 78 ILE HG12 H 0.192 0.010 1 796 . 78 ILE HG13 H 1.090 0.012 1 797 . 78 ILE HG2 H -0.052 0.015 1 798 . 78 ILE N N 116.193 0.045 1 799 . 79 LEU CA C 52.631 0.143 1 800 . 79 LEU CB C 46.137 0.021 1 801 . 79 LEU CD1 C 23.483 0.093 1 802 . 79 LEU CG C 25.075 0.035 1 803 . 79 LEU C C 173.187 0.000 1 804 . 79 LEU H H 7.900 0.016 1 805 . 79 LEU HA H 4.375 0.011 1 806 . 79 LEU HB2 H 1.418 0.011 1 807 . 79 LEU HB3 H 1.088 0.007 1 808 . 79 LEU HD1 H 1.180 0.011 1 809 . 79 LEU HG H 0.713 0.006 1 810 . 79 LEU N N 123.842 0.014 1 811 . 80 PHE CA C 56.350 0.006 1 812 . 80 PHE CB C 44.168 0.017 1 813 . 80 PHE CD1 C 131.965 0.129 1 814 . 80 PHE C C 172.624 0.000 1 815 . 80 PHE H H 5.211 0.015 1 816 . 80 PHE HA H 4.791 0.023 1 817 . 80 PHE HB2 H 2.466 0.012 1 818 . 80 PHE HB3 H 1.238 0.006 1 819 . 80 PHE HD1 H 6.549 0.008 1 820 . 80 PHE HE1 H 6.726 0.002 1 821 . 80 PHE HZ H 6.942 0.006 1 822 . 80 PHE N N 116.216 0.023 1 823 . 81 SER CA C 56.336 0.080 1 824 . 81 SER CB C 67.447 0.070 1 825 . 81 SER C C 172.906 0.000 1 826 . 81 SER H H 8.444 0.020 1 827 . 81 SER HA H 4.568 0.017 1 828 . 81 SER HB2 H 4.180 0.014 1 829 . 81 SER HB3 H 3.620 0.016 1 830 . 81 SER N N 106.732 0.008 1 831 . 82 LYS CA C 55.404 0.062 1 832 . 82 LYS CB C 36.406 0.034 1 833 . 82 LYS CD C 29.223 0.065 1 834 . 82 LYS CE C 42.236 0.134 1 835 . 82 LYS CG C 24.779 0.027 1 836 . 82 LYS C C 173.562 0.000 1 837 . 82 LYS H H 7.051 0.016 1 838 . 82 LYS HA H 4.687 0.018 1 839 . 82 LYS HB2 H 1.605 0.008 1 840 . 82 LYS HD2 H 1.738 0.017 1 841 . 82 LYS HD3 H 1.664 0.002 1 842 . 82 LYS HE2 H 3.012 0.011 1 843 . 82 LYS HG2 H 1.375 0.007 1 844 . 82 LYS HG3 H 1.458 0.007 1 845 . 82 LYS N N 121.179 0.002 1 846 . 83 PHE CA C 56.894 0.035 1 847 . 83 PHE CB C 44.311 0.015 1 848 . 83 PHE CD1 C 123.288 0.000 1 849 . 83 PHE CE1 C 132.116 0.000 1 850 . 83 PHE C C 174.312 0.000 1 851 . 83 PHE CZ C 134.584 0.072 1 852 . 83 PHE H H 8.686 0.015 1 853 . 83 PHE HA H 5.496 0.017 1 854 . 83 PHE HB2 H 3.256 0.014 1 855 . 83 PHE HB3 H 2.939 0.022 1 856 . 83 PHE HD1 H 6.935 0.031 1 857 . 83 PHE HE1 H 7.127 0.012 1 858 . 83 PHE HZ H 7.319 0.011 1 859 . 83 PHE N N 120.376 0.035 1 860 . 84 LYS CA C 54.993 0.024 1 861 . 84 LYS CB C 34.958 0.022 1 862 . 84 LYS CD C 28.699 0.036 1 863 . 84 LYS CE C 42.243 0.000 1 864 . 84 LYS CG C 24.546 0.233 1 865 . 84 LYS C C 175.531 0.000 1 866 . 84 LYS H H 8.958 0.020 1 867 . 84 LYS HA H 5.005 0.016 1 868 . 84 LYS HB2 H 1.869 0.013 1 869 . 84 LYS HB3 H 1.686 0.013 1 870 . 84 LYS HD2 H 1.757 0.007 1 871 . 84 LYS HD3 H 1.852 0.001 1 872 . 84 LYS HE2 H 3.005 0.029 1 873 . 84 LYS HE3 H 3.069 0.002 1 874 . 84 LYS HG2 H 1.337 0.014 1 875 . 84 LYS HG3 H 1.417 0.013 1 876 . 84 LYS N N 122.916 0.000 1 877 . 85 VAL CA C 60.880 0.060 1 878 . 85 VAL CB C 34.968 0.031 1 879 . 85 VAL CG1 C 22.364 0.183 1 880 . 85 VAL CG2 C 22.288 0.121 1 881 . 85 VAL C C 173.119 0.000 1 882 . 85 VAL H H 10.117 0.018 1 883 . 85 VAL HA H 4.606 0.014 1 884 . 85 VAL HB H 1.772 0.012 1 885 . 85 VAL HG1 H 0.454 0.017 1 886 . 85 VAL HG2 H 0.283 0.013 1 887 . 85 VAL N N 127.179 0.057 1 888 . 86 LYS CA C 54.346 0.032 1 889 . 86 LYS CB C 35.057 0.012 1 890 . 86 LYS CD C 28.710 0.003 1 891 . 86 LYS CE C 42.165 0.000 1 892 . 86 LYS CG C 24.708 0.119 1 893 . 86 LYS C C 175.496 0.000 1 894 . 86 LYS H H 8.349 0.016 1 895 . 86 LYS HA H 4.750 0.025 1 896 . 86 LYS HB2 H 1.816 0.009 1 897 . 86 LYS HB3 H 1.649 0.010 1 898 . 86 LYS HD2 H 1.757 0.003 1 899 . 86 LYS HD3 H 1.668 0.001 1 900 . 86 LYS HE2 H 3.032 0.011 1 901 . 86 LYS HG2 H 1.376 0.011 1 902 . 86 LYS HG3 H 1.341 0.005 1 903 . 86 LYS N N 124.829 0.020 1 904 . 87 ILE CA C 60.276 0.112 1 905 . 87 ILE CB C 41.021 0.036 1 906 . 87 ILE CD1 C 12.875 0.027 1 907 . 87 ILE CG1 C 28.473 0.131 1 908 . 87 ILE CG2 C 17.678 0.043 1 909 . 87 ILE C C 174.429 0.000 1 910 . 87 ILE H H 9.614 0.013 1 911 . 87 ILE HA H 4.806 0.014 1 912 . 87 ILE HB H 1.368 0.013 1 913 . 87 ILE HD1 H -0.382 0.012 1 914 . 87 ILE HG12 H 1.049 0.015 1 915 . 87 ILE HG13 H 0.204 0.009 1 916 . 87 ILE HG2 H 0.506 0.015 1 917 . 87 ILE N N 127.319 0.005 1 918 . 88 ASP CA C 52.653 0.072 1 919 . 88 ASP CB C 44.497 0.084 1 920 . 88 ASP C C 174.617 0.000 1 921 . 88 ASP H H 9.094 0.015 1 922 . 88 ASP HA H 5.048 0.016 1 923 . 88 ASP HB2 H 2.632 0.016 1 924 . 88 ASP HB3 H 2.534 0.028 1 925 . 88 ASP N N 126.940 0.003 1 926 . 89 GLU CA C 56.820 0.011 1 927 . 89 GLU CB C 30.410 0.033 1 928 . 89 GLU CG C 36.553 0.033 1 929 . 89 GLU C C 175.203 0.000 1 930 . 89 GLU H H 8.863 0.017 1 931 . 89 GLU HA H 4.575 0.019 1 932 . 89 GLU HB2 H 1.910 0.013 1 933 . 89 GLU HB3 H 2.085 0.016 1 934 . 89 GLU HG2 H 2.188 0.017 1 935 . 89 GLU N N 124.322 0.003 1 936 . 90 LYS CA C 54.514 0.016 1 937 . 90 LYS CB C 35.434 0.002 1 938 . 90 LYS CD C 28.535 0.001 1 939 . 90 LYS CE C 41.873 0.011 1 940 . 90 LYS CG C 24.757 0.024 1 941 . 90 LYS C C 176.829 0.000 1 942 . 90 LYS H H 8.445 0.015 1 943 . 90 LYS HA H 4.838 0.005 1 944 . 90 LYS HB2 H 2.056 0.015 1 945 . 90 LYS HB3 H 1.924 0.008 1 946 . 90 LYS HD2 H 1.525 0.012 1 947 . 90 LYS HD3 H 1.372 0.007 1 948 . 90 LYS HE2 H 2.799 0.011 1 949 . 90 LYS HG2 H 1.294 0.013 1 950 . 90 LYS HG3 H 1.232 0.017 1 951 . 90 LYS N N 125.085 0.023 1 952 . 91 ASP CA C 56.950 0.142 1 953 . 91 ASP CB C 40.271 0.028 1 954 . 91 ASP C C 176.471 0.000 1 955 . 91 ASP H H 8.763 0.017 1 956 . 91 ASP HA H 4.390 0.013 1 957 . 91 ASP HB2 H 2.709 0.003 1 958 . 91 ASP HB3 H 2.762 0.010 1 959 . 91 ASP N N 120.695 0.036 1 960 . 92 ASP CA C 53.273 0.017 1 961 . 92 ASP CB C 39.978 0.060 1 962 . 92 ASP C C 175.337 0.000 1 963 . 92 ASP H H 8.294 0.016 1 964 . 92 ASP HA H 4.676 0.014 1 965 . 92 ASP HB2 H 2.957 0.013 1 966 . 92 ASP HB3 H 2.649 0.015 1 967 . 92 ASP N N 114.800 0.025 1 968 . 93 GLY CA C 44.488 0.029 1 969 . 93 GLY C C 171.999 0.000 1 970 . 93 GLY H H 7.516 0.019 1 971 . 93 GLY HA2 H 4.331 0.012 1 972 . 93 GLY HA3 H 3.958 0.014 1 973 . 93 GLY N N 107.362 0.023 1 974 . 94 LEU CA C 54.634 0.035 1 975 . 94 LEU CB C 45.093 0.022 1 976 . 94 LEU CD1 C 25.151 0.196 1 977 . 94 LEU CG C 28.329 0.066 1 978 . 94 LEU C C 175.244 0.000 1 979 . 94 LEU H H 8.658 0.021 1 980 . 94 LEU HA H 4.913 0.016 1 981 . 94 LEU HB2 H 1.601 0.017 1 982 . 94 LEU HB3 H 1.235 0.006 1 983 . 94 LEU HD1 H 0.770 0.010 1 984 . 94 LEU HD2 H 0.682 0.019 1 985 . 94 LEU HG H 1.620 0.007 1 986 . 94 LEU N N 119.702 0.004 1 987 . 95 HIS CA C 54.291 0.065 1 988 . 95 HIS CB C 31.078 0.019 1 989 . 95 HIS CD2 C 119.689 0.130 1 990 . 95 HIS C C 172.998 0.000 1 991 . 95 HIS H H 9.065 0.019 1 992 . 95 HIS HA H 5.239 0.015 1 993 . 95 HIS HB2 H 3.116 0.012 1 994 . 95 HIS HB3 H 3.198 0.013 1 995 . 95 HIS HD2 H 7.145 0.011 1 996 . 95 HIS HE1 H 8.713 0.003 1 997 . 95 HIS N N 120.363 0.048 1 998 . 96 LEU CA C 54.174 0.031 1 999 . 96 LEU CB C 45.706 0.036 1 1000 . 96 LEU CD1 C 25.259 0.093 1 1001 . 96 LEU CD2 C 29.083 0.055 1 1002 . 96 LEU CG C 27.476 0.047 1 1003 . 96 LEU C C 175.416 0.000 1 1004 . 96 LEU H H 9.480 0.018 1 1005 . 96 LEU HA H 5.144 0.018 1 1006 . 96 LEU HB2 H 1.590 0.010 1 1007 . 96 LEU HB3 H 1.388 0.012 1 1008 . 96 LEU HD1 H 0.543 0.010 1 1009 . 96 LEU HD2 H 0.324 0.012 1 1010 . 96 LEU HG H 1.145 0.014 1 1011 . 96 LEU N N 129.211 0.034 1 1012 . 97 THR CA C 61.847 0.039 1 1013 . 97 THR CB C 70.329 0.136 1 1014 . 97 THR CG2 C 21.327 0.260 1 1015 . 97 THR C C 174.083 0.000 1 1016 . 97 THR H H 8.992 0.019 1 1017 . 97 THR HA H 4.965 0.017 1 1018 . 97 THR HB H 4.030 0.016 1 1019 . 97 THR HG2 H 1.214 0.012 1 1020 . 97 THR N N 122.922 0.004 1 1021 . 98 GLY CA C 44.786 0.028 1 1022 . 98 GLY H H 9.644 0.018 1 1023 . 98 GLY HA2 H 5.232 0.015 1 1024 . 98 GLY HA3 H 3.477 0.013 1 1025 . 98 GLY N N 115.606 0.072 1 1026 . 99 THR CA C 61.351 0.057 1 1027 . 99 THR CB C 71.188 0.062 1 1028 . 99 THR CG2 C 22.427 0.089 1 1029 . 99 THR C C 172.432 0.000 1 1030 . 99 THR H H 9.406 0.019 1 1031 . 99 THR HA H 5.207 0.017 1 1032 . 99 THR HB H 4.011 0.015 1 1033 . 99 THR HG2 H 1.167 0.014 1 1034 . 99 THR N N 118.086 0.000 1 1035 . 100 ALA CA C 49.896 0.075 1 1036 . 100 ALA CB C 21.416 0.048 1 1037 . 100 ALA C C 175.000 0.000 1 1038 . 100 ALA H H 8.978 0.012 1 1039 . 100 ALA HA H 4.970 0.017 1 1040 . 100 ALA HB H 0.272 0.013 1 1041 . 100 ALA N N 129.769 0.028 1 1042 . 101 MET CA C 53.383 0.123 1 1043 . 101 MET CB C 36.852 0.127 1 1044 . 101 MET CG C 32.533 0.085 1 1045 . 101 MET C C 176.216 0.000 1 1046 . 101 MET H H 8.650 0.019 1 1047 . 101 MET HA H 5.795 0.017 1 1048 . 101 MET HB2 H 1.773 0.014 1 1049 . 101 MET HG2 H 2.365 0.015 1 1050 . 101 MET N N 119.371 0.014 1 1051 . 102 GLY CA C 46.489 0.021 1 1052 . 102 GLY H H 8.927 0.019 1 1053 . 102 GLY HA2 H 4.771 0.022 1 1054 . 102 GLY HA3 H 4.356 0.019 1 1055 . 102 GLY N N 110.581 0.015 1 1056 . 103 GLU CA C 54.782 0.071 1 1057 . 103 GLU CB C 32.640 0.020 1 1058 . 103 GLU CG C 35.445 0.012 1 1059 . 103 GLU C C 174.291 0.000 1 1060 . 103 GLU H H 8.341 0.018 1 1061 . 103 GLU HA H 4.901 0.016 1 1062 . 103 GLU HB2 H 2.357 0.006 1 1063 . 103 GLU HG2 H 2.677 0.015 1 1064 . 103 GLU HG3 H 2.387 0.013 1 1065 . 103 GLU N N 117.149 0.037 1 1066 . 104 GLU CA C 57.061 0.116 1 1067 . 104 GLU CB C 30.566 0.055 1 1068 . 104 GLU CG C 37.218 0.090 1 1069 . 104 GLU C C 176.193 0.000 1 1070 . 104 GLU H H 8.917 0.021 1 1071 . 104 GLU HA H 4.428 0.014 1 1072 . 104 GLU HB2 H 2.089 0.016 1 1073 . 104 GLU HG2 H 2.480 0.007 1 1074 . 104 GLU HG3 H 2.443 0.010 1 1075 . 104 GLU N N 122.578 0.022 1 1076 . 105 ILE CA C 63.150 0.070 1 1077 . 105 ILE CB C 39.121 0.070 1 1078 . 105 ILE CD1 C 14.643 0.056 1 1079 . 105 ILE CG1 C 29.660 0.092 1 1080 . 105 ILE CG2 C 17.538 0.142 1 1081 . 105 ILE C C 176.005 0.000 1 1082 . 105 ILE H H 8.148 0.017 1 1083 . 105 ILE HA H 4.420 0.014 1 1084 . 105 ILE HB H 1.500 0.015 1 1085 . 105 ILE HD1 H 0.780 0.010 1 1086 . 105 ILE HG12 H 1.038 0.019 1 1087 . 105 ILE HG13 H 1.541 0.012 1 1088 . 105 ILE HG2 H 0.975 0.014 1 1089 . 105 ILE N N 123.011 0.000 1 1090 . 106 LYS CA C 54.030 0.156 1 1091 . 106 LYS CB C 36.276 0.018 1 1092 . 106 LYS CD C 29.304 0.025 1 1093 . 106 LYS CE C 42.347 0.127 1 1094 . 106 LYS CG C 23.557 0.122 1 1095 . 106 LYS C C 177.520 0.000 1 1096 . 106 LYS H H 10.281 0.017 1 1097 . 106 LYS HA H 4.801 0.014 1 1098 . 106 LYS HB2 H 1.776 0.014 1 1099 . 106 LYS HB3 H 1.481 0.016 1 1100 . 106 LYS HD3 H 1.527 0.013 1 1101 . 106 LYS HE2 H 2.866 0.011 1 1102 . 106 LYS HE3 H 2.745 0.016 1 1103 . 106 LYS HG2 H 1.187 0.012 1 1104 . 106 LYS HG3 H 0.781 0.017 1 1105 . 106 LYS N N 130.991 0.075 1 1106 . 107 GLU CA C 59.235 0.068 1 1107 . 107 GLU CB C 29.297 0.086 1 1108 . 107 GLU CG C 36.154 0.047 1 1109 . 107 GLU C C 177.052 0.000 1 1110 . 107 GLU H H 8.828 0.018 1 1111 . 107 GLU HA H 4.041 0.013 1 1112 . 107 GLU HB2 H 2.034 0.016 1 1113 . 107 GLU HB3 H 1.999 0.009 1 1114 . 107 GLU HG2 H 2.332 0.015 1 1115 . 107 GLU N N 122.063 0.002 1 1116 . 108 GLY CA C 45.032 0.010 1 1117 . 108 GLY H H 8.151 0.016 1 1118 . 108 GLY HA2 H 3.926 0.012 1 1119 . 108 GLY HA3 H 3.801 0.019 1 1120 . 108 GLY N N 105.686 0.057 1 1121 . 109 HIS CA C 56.781 0.149 1 1122 . 109 HIS CB C 32.082 0.024 1 1123 . 109 HIS CD2 C 115.803 0.113 1 1124 . 109 HIS CE1 C 138.470 0.000 1 1125 . 109 HIS C C 176.310 0.000 1 1126 . 109 HIS H H 7.450 0.015 1 1127 . 109 HIS HA H 4.761 0.028 1 1128 . 109 HIS HB2 H 3.197 0.011 1 1129 . 109 HIS HB3 H 2.726 0.015 1 1130 . 109 HIS HD2 H 6.802 0.011 1 1131 . 109 HIS HE1 H 7.814 0.000 1 1132 . 109 HIS N N 120.506 0.048 1 1133 . 110 GLU CA C 56.458 0.049 1 1134 . 110 GLU CB C 31.635 0.040 1 1135 . 110 GLU CG C 36.920 0.025 1 1136 . 110 GLU C C 176.216 0.000 1 1137 . 110 GLU H H 8.621 0.018 1 1138 . 110 GLU HA H 4.363 0.015 1 1139 . 110 GLU HB2 H 2.108 0.010 1 1140 . 110 GLU HB3 H 1.982 0.011 1 1141 . 110 GLU HG2 H 2.058 0.000 1 1142 . 110 GLU HG3 H 2.391 0.019 1 1143 . 110 GLU N N 124.619 0.014 1 1144 . 111 ARG CA C 55.637 0.039 1 1145 . 111 ARG CB C 30.179 0.123 1 1146 . 111 ARG CD C 42.940 0.129 1 1147 . 111 ARG CG C 27.344 0.086 1 1148 . 111 ARG C C 175.841 0.000 1 1149 . 111 ARG H H 9.166 0.018 1 1150 . 111 ARG HA H 4.654 0.014 1 1151 . 111 ARG HB2 H 1.898 0.011 1 1152 . 111 ARG HB3 H 1.961 0.011 1 1153 . 111 ARG HD2 H 3.239 0.013 1 1154 . 111 ARG HG2 H 1.791 0.012 1 1155 . 111 ARG HG3 H 1.690 0.013 1 1156 . 111 ARG N N 129.222 0.081 1 1157 . 112 ARG CA C 55.920 0.105 1 1158 . 112 ARG CB C 29.481 0.009 1 1159 . 112 ARG CD C 44.241 0.058 1 1160 . 112 ARG CG C 27.159 0.000 1 1161 . 112 ARG C C 174.698 0.000 1 1162 . 112 ARG H H 7.839 0.019 1 1163 . 112 ARG HA H 4.587 0.018 1 1164 . 112 ARG HB2 H 1.591 0.012 1 1165 . 112 ARG HB3 H 1.901 0.011 1 1166 . 112 ARG HD2 H 3.028 0.013 1 1167 . 112 ARG HD3 H 2.741 0.001 1 1168 . 112 ARG N N 125.631 0.014 1 1169 . 113 ASP CA C 54.188 0.048 1 1170 . 113 ASP CB C 44.784 0.031 1 1171 . 113 ASP C C 174.015 0.000 1 1172 . 113 ASP H H 7.947 0.016 1 1173 . 113 ASP HA H 4.970 0.022 1 1174 . 113 ASP HB2 H 2.419 0.013 1 1175 . 113 ASP HB3 H 2.312 0.011 1 1176 . 113 ASP N N 121.005 0.013 1 1177 . 114 GLU CA C 55.366 0.083 1 1178 . 114 GLU CB C 30.710 0.037 1 1179 . 114 GLU CG C 36.115 0.236 1 1180 . 114 GLU C C 175.484 0.000 1 1181 . 114 GLU H H 8.428 0.017 1 1182 . 114 GLU HA H 4.408 0.017 1 1183 . 114 GLU HB2 H 1.878 0.016 1 1184 . 114 GLU HB3 H 1.951 0.007 1 1185 . 114 GLU HG2 H 2.318 0.010 1 1186 . 114 GLU HG3 H 2.121 0.021 1 1187 . 114 GLU N N 118.936 0.026 1 1188 . 115 VAL CA C 62.707 0.066 1 1189 . 115 VAL CB C 32.377 0.044 1 1190 . 115 VAL CG1 C 23.267 0.000 1 1191 . 115 VAL CG2 C 22.765 0.175 1 1192 . 115 VAL C C 175.390 0.000 1 1193 . 115 VAL H H 8.077 0.017 1 1194 . 115 VAL HA H 3.857 0.015 1 1195 . 115 VAL HB H 1.797 0.011 1 1196 . 115 VAL HG1 H 0.767 0.009 1 1197 . 115 VAL HG2 H 0.729 0.017 1 1198 . 115 VAL N N 124.802 0.042 1 1199 . 116 LYS CA C 57.489 0.103 1 1200 . 116 LYS CB C 32.631 0.091 1 1201 . 116 LYS CD C 28.746 0.040 1 1202 . 116 LYS CG C 25.216 0.059 1 1203 . 116 LYS C C 177.102 0.000 1 1204 . 116 LYS H H 9.100 0.018 1 1205 . 116 LYS HA H 4.290 0.016 1 1206 . 116 LYS HB2 H 1.789 0.010 1 1207 . 116 LYS HB3 H 1.667 0.011 1 1208 . 116 LYS HD3 H 1.564 0.013 1 1209 . 116 LYS HE2 H 2.987 0.005 1 1210 . 116 LYS HG2 H 1.452 0.016 1 1211 . 116 LYS HG3 H 1.382 0.016 1 1212 . 116 LYS N N 127.523 0.009 1 1213 . 117 ALA CA C 51.960 0.027 1 1214 . 117 ALA CB C 21.746 0.124 1 1215 . 117 ALA C C 174.648 0.000 1 1216 . 117 ALA H H 7.757 0.016 1 1217 . 117 ALA HA H 4.342 0.010 1 1218 . 117 ALA HB H 1.492 0.015 1 1219 . 117 ALA N N 116.691 0.000 1 1220 . 118 VAL CA C 61.911 0.135 1 1221 . 118 VAL CB C 32.452 0.057 1 1222 . 118 VAL CG1 C 22.728 0.096 1 1223 . 118 VAL CG2 C 21.020 0.141 1 1224 . 118 VAL C C 175.680 0.000 1 1225 . 118 VAL H H 8.684 0.015 1 1226 . 118 VAL HA H 4.154 0.016 1 1227 . 118 VAL HB H 1.898 0.018 1 1228 . 118 VAL HG1 H 0.899 0.012 1 1229 . 118 VAL HG2 H 0.687 0.013 1 1230 . 118 VAL N N 120.956 0.000 1 1231 . 119 THR CA C 61.920 0.053 1 1232 . 119 THR CB C 68.468 0.038 1 1233 . 119 THR CG2 C 22.856 0.120 1 1234 . 119 THR C C 174.918 0.000 1 1235 . 119 THR H H 8.043 0.016 1 1236 . 119 THR HA H 4.553 0.016 1 1237 . 119 THR HB H 3.876 0.017 1 1238 . 119 THR HG2 H 1.052 0.011 1 1239 . 119 THR N N 122.479 0.001 1 1240 . 120 PHE CA C 60.624 0.044 1 1241 . 120 PHE CB C 39.338 0.003 1 1242 . 120 PHE CD1 C 131.639 0.085 1 1243 . 120 PHE CE1 C 131.341 0.000 1 1244 . 120 PHE C C 177.664 0.000 1 1245 . 120 PHE H H 8.846 0.016 1 1246 . 120 PHE HA H 4.288 0.022 1 1247 . 120 PHE HB2 H 2.782 0.020 1 1248 . 120 PHE HB3 H 2.619 0.014 1 1249 . 120 PHE HD1 H 6.904 0.017 1 1250 . 120 PHE HE1 H 7.135 0.015 1 1251 . 120 PHE HZ H 7.380 0.002 1 1252 . 120 PHE N N 129.072 0.190 1 1253 . 121 HIS CA C 58.635 0.034 1 1254 . 121 HIS CB C 29.496 0.139 1 1255 . 121 HIS CD2 C 119.636 0.078 1 1256 . 121 HIS C C 174.965 0.000 1 1257 . 121 HIS H H 8.391 0.018 1 1258 . 121 HIS HA H 4.172 0.014 1 1259 . 121 HIS HB2 H 3.207 0.015 1 1260 . 121 HIS HB3 H 3.074 0.014 1 1261 . 121 HIS HD2 H 7.031 0.009 1 1262 . 121 HIS N N 115.399 0.076 1 1263 . 122 MET CA C 54.889 0.037 1 1264 . 122 MET CB C 32.609 0.068 1 1265 . 122 MET C C 174.871 0.000 1 1266 . 122 MET H H 7.136 0.016 1 1267 . 122 MET HA H 4.306 0.014 1 1268 . 122 MET HB2 H 2.066 0.019 1 1269 . 122 MET HB3 H 1.903 0.017 1 1270 . 122 MET HG2 H 2.121 0.010 1 1271 . 122 MET N N 115.920 0.064 1 1272 . 123 MET CA C 56.550 0.036 1 1273 . 123 MET CB C 34.606 0.016 1 1274 . 123 MET CG C 32.262 0.001 1 1275 . 123 MET C C 176.184 0.000 1 1276 . 123 MET H H 7.353 0.017 1 1277 . 123 MET HA H 4.565 0.017 1 1278 . 123 MET HB2 H 2.110 0.011 1 1279 . 123 MET HB3 H 1.813 0.013 1 1280 . 123 MET HG2 H 2.367 0.014 1 1281 . 123 MET HG3 H 2.733 0.017 1 1282 . 123 MET N N 120.631 0.005 1 1283 . 124 GLU CA C 55.517 0.078 1 1284 . 124 GLU CB C 34.565 0.003 1 1285 . 124 GLU CG C 36.157 0.000 1 1286 . 124 GLU C C 174.074 0.000 1 1287 . 124 GLU H H 7.918 0.016 1 1288 . 124 GLU HA H 4.655 0.014 1 1289 . 124 GLU HB2 H 1.854 0.015 1 1290 . 124 GLU HB3 H 1.979 0.013 1 1291 . 124 GLU HG2 H 2.142 0.011 1 1292 . 124 GLU N N 121.693 0.029 1 1293 . 125 ILE CA C 61.831 0.022 1 1294 . 125 ILE CB C 40.587 0.048 1 1295 . 125 ILE CD1 C 14.507 0.040 1 1296 . 125 ILE CG1 C 27.620 0.150 1 1297 . 125 ILE CG2 C 17.561 0.066 1 1298 . 125 ILE C C 174.168 0.000 1 1299 . 125 ILE H H 8.742 0.016 1 1300 . 125 ILE HA H 5.002 0.015 1 1301 . 125 ILE HB H 1.576 0.015 1 1302 . 125 ILE HD1 H 0.850 0.015 1 1303 . 125 ILE HG12 H 1.127 0.013 1 1304 . 125 ILE HG2 H 0.741 0.014 1 1305 . 125 ILE N N 121.384 0.007 1 1306 . 126 LEU CA C 53.817 0.078 1 1307 . 126 LEU CB C 45.557 0.012 1 1308 . 126 LEU CD1 C 25.913 0.000 1 1309 . 126 LEU CD2 C 24.414 0.144 1 1310 . 126 LEU CG C 27.848 0.039 1 1311 . 126 LEU C C 174.616 0.000 1 1312 . 126 LEU H H 9.573 0.015 1 1313 . 126 LEU HA H 4.820 0.013 1 1314 . 126 LEU HB2 H 1.682 0.013 1 1315 . 126 LEU HB3 H 1.650 0.001 1 1316 . 126 LEU HD1 H 1.017 0.015 1 1317 . 126 LEU HG H 1.665 0.011 1 1318 . 126 LEU N N 128.364 0.101 1 1319 . 127 ASP CA C 53.539 0.059 1 1320 . 127 ASP CB C 42.337 0.037 1 1321 . 127 ASP C C 175.454 0.000 1 1322 . 127 ASP H H 8.468 0.018 1 1323 . 127 ASP HA H 5.235 0.013 1 1324 . 127 ASP HB2 H 2.601 0.005 1 1325 . 127 ASP HB3 H 2.660 0.005 1 1326 . 127 ASP N N 121.182 0.029 1 1327 . 128 GLU CA C 55.799 0.162 1 1328 . 128 GLU CB C 32.627 0.066 1 1329 . 128 GLU CG C 36.438 0.000 1 1330 . 128 GLU C C 175.059 0.000 1 1331 . 128 GLU H H 8.702 0.019 1 1332 . 128 GLU HA H 4.584 0.014 1 1333 . 128 GLU HB2 H 1.942 0.010 1 1334 . 128 GLU HB3 H 1.805 0.014 1 1335 . 128 GLU HG2 H 2.095 0.012 1 1336 . 128 GLU N N 123.530 0.012 1 1337 . 129 ASP CA C 55.666 0.129 1 1338 . 129 ASP CB C 40.099 0.026 1 1339 . 129 ASP C C 175.715 0.000 1 1340 . 129 ASP H H 9.036 0.017 1 1341 . 129 ASP HA H 4.381 0.013 1 1342 . 129 ASP HB2 H 2.951 0.011 1 1343 . 129 ASP HB3 H 2.631 0.011 1 1344 . 129 ASP N N 123.618 0.024 1 1345 . 130 GLY CA C 45.744 0.088 1 1346 . 130 GLY C C 173.508 0.000 1 1347 . 130 GLY H H 8.692 0.014 1 1348 . 130 GLY HA2 H 4.230 0.013 1 1349 . 130 GLY HA3 H 3.767 0.014 1 1350 . 130 GLY N N 107.395 0.024 1 1351 . 131 LEU CA C 53.761 0.160 1 1352 . 131 LEU CB C 45.010 0.070 1 1353 . 131 LEU CD1 C 24.853 0.101 1 1354 . 131 LEU CG C 26.953 0.172 1 1355 . 131 LEU C C 174.765 0.000 1 1356 . 131 LEU H H 7.838 0.018 1 1357 . 131 LEU HA H 4.730 0.022 1 1358 . 131 LEU HB2 H 1.625 0.010 1 1359 . 131 LEU HD1 H 0.760 0.010 1 1360 . 131 LEU HD2 H 0.658 0.015 1 1361 . 131 LEU HG H 1.573 0.019 1 1362 . 131 LEU N N 121.313 0.000 1 1363 . 132 ILE CA C 60.620 0.262 1 1364 . 132 ILE CB C 39.337 0.045 1 1365 . 132 ILE CD1 C 13.881 0.129 1 1366 . 132 ILE CG1 C 27.382 0.081 1 1367 . 132 ILE CG2 C 19.079 0.136 1 1368 . 132 ILE C C 174.197 0.000 1 1369 . 132 ILE H H 8.751 0.013 1 1370 . 132 ILE HA H 4.844 0.017 1 1371 . 132 ILE HB H 1.428 0.013 1 1372 . 132 ILE HD1 H 0.695 0.014 1 1373 . 132 ILE HG12 H 1.121 0.013 1 1374 . 132 ILE HG13 H 1.472 0.009 1 1375 . 132 ILE HG2 H 0.845 0.014 1 1376 . 132 ILE N N 123.724 0.007 1 1377 . 133 LYS CA C 53.864 0.034 1 1378 . 133 LYS CB C 36.868 0.007 1 1379 . 133 LYS CD C 30.390 0.035 1 1380 . 133 LYS CE C 42.021 0.048 1 1381 . 133 LYS CG C 24.717 0.107 1 1382 . 133 LYS C C 174.384 0.000 1 1383 . 133 LYS H H 9.105 0.016 1 1384 . 133 LYS HA H 5.686 0.017 1 1385 . 133 LYS HB2 H 1.725 0.008 1 1386 . 133 LYS HB3 H 1.824 0.012 1 1387 . 133 LYS HD2 H 1.352 0.015 1 1388 . 133 LYS HD3 H 1.170 0.011 1 1389 . 133 LYS HE2 H 2.353 0.013 1 1390 . 133 LYS HG2 H 1.375 0.010 1 1391 . 133 LYS HG3 H 1.339 0.001 1 1392 . 133 LYS N N 123.552 0.052 1 1393 . 134 ALA CA C 49.776 0.073 1 1394 . 134 ALA CB C 23.040 0.115 1 1395 . 134 ALA C C 174.812 0.000 1 1396 . 134 ALA H H 9.720 0.017 1 1397 . 134 ALA HA H 5.623 0.018 1 1398 . 134 ALA HB H 1.155 0.018 1 1399 . 134 ALA N N 125.144 0.038 1 1400 . 135 ARG CA C 55.120 0.023 1 1401 . 135 ARG CB C 32.050 0.011 1 1402 . 135 ARG CD C 43.423 0.009 1 1403 . 135 ARG CG C 27.792 0.010 1 1404 . 135 ARG C C 173.988 0.000 1 1405 . 135 ARG H H 8.915 0.018 1 1406 . 135 ARG HA H 4.222 0.019 1 1407 . 135 ARG HB2 H 1.402 0.014 1 1408 . 135 ARG HB3 H 0.499 0.013 1 1409 . 135 ARG HD2 H 2.809 0.007 1 1410 . 135 ARG HD3 H 2.744 0.009 1 1411 . 135 ARG HG2 H 0.842 0.013 1 1412 . 135 ARG HG3 H 0.501 0.012 1 1413 . 135 ARG N N 125.114 0.036 1 1414 . 136 VAL CA C 61.185 0.018 1 1415 . 136 VAL CB C 33.916 0.017 1 1416 . 136 VAL CG1 C 21.535 0.117 1 1417 . 136 VAL CG2 C 21.203 0.027 1 1418 . 136 VAL C C 172.939 0.000 1 1419 . 136 VAL H H 8.205 0.015 1 1420 . 136 VAL HA H 3.860 0.017 1 1421 . 136 VAL HB H 0.179 0.012 1 1422 . 136 VAL HG1 H 0.377 0.021 1 1423 . 136 VAL HG2 H 0.472 0.018 1 1424 . 136 VAL N N 124.404 0.000 1 1425 . 137 ILE CA C 58.977 0.098 1 1426 . 137 ILE CB C 39.050 0.106 1 1427 . 137 ILE CD1 C 12.546 0.066 1 1428 . 137 ILE CG1 C 29.630 0.075 1 1429 . 137 ILE CG2 C 18.021 0.054 1 1430 . 137 ILE C C 174.958 0.000 1 1431 . 137 ILE H H 7.957 0.016 1 1432 . 137 ILE HA H 4.642 0.018 1 1433 . 137 ILE HB H 1.621 0.010 1 1434 . 137 ILE HD1 H 0.762 0.014 1 1435 . 137 ILE HG12 H 1.326 0.005 1 1436 . 137 ILE HG13 H 1.234 0.007 1 1437 . 137 ILE HG2 H 0.954 0.013 1 1438 . 137 ILE N N 125.715 0.060 1 1439 . 138 LEU CA C 52.445 0.056 1 1440 . 138 LEU CB C 44.575 0.011 1 1441 . 138 LEU CD1 C 24.068 0.052 1 1442 . 138 LEU CG C 27.302 0.021 1 1443 . 138 LEU C C 174.302 0.000 1 1444 . 138 LEU H H 8.665 0.016 1 1445 . 138 LEU HA H 4.844 0.015 1 1446 . 138 LEU HB2 H 1.392 0.015 1 1447 . 138 LEU HB3 H 1.569 0.013 1 1448 . 138 LEU HD1 H 0.791 0.009 1 1449 . 138 LEU HG H 0.990 0.017 1 1450 . 138 LEU N N 126.392 0.061 1 1451 . 139 ASP CA C 53.652 0.020 1 1452 . 139 ASP CB C 42.557 0.002 1 1453 . 139 ASP C C 174.302 0.000 1 1454 . 139 ASP H H 8.505 0.019 1 1455 . 139 ASP HA H 4.754 0.014 1 1456 . 139 ASP HB2 H 2.726 0.017 1 1457 . 139 ASP HB3 H 2.345 0.014 1 1458 . 139 ASP N N 121.874 0.034 1 1459 . 140 LEU CA C 55.703 0.147 1 1460 . 140 LEU CB C 43.591 0.031 1 1461 . 140 LEU CD1 C 25.105 0.051 1 1462 . 140 LEU C C 182.046 0.000 1 1463 . 140 LEU H H 8.386 0.015 1 1464 . 140 LEU HA H 4.608 0.016 1 1465 . 140 LEU HB2 H 1.794 0.004 1 1466 . 140 LEU HB3 H 1.737 0.009 1 1467 . 140 LEU HD1 H 0.757 0.014 1 1468 . 140 LEU HG H 1.632 0.007 1 1469 . 140 LEU N N 130.730 0.089 1 stop_ save_