data_5779 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Solution structure of HI1450 ; _BMRB_accession_number 5779 _BMRB_flat_file_name bmr5779.str _Entry_type original _Submission_date 2003-04-19 _Accession_date 2003-04-22 _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 Parsons L. M. . 2 Yeh Deok Cheon . 3 Orban J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 645 "13C chemical shifts" 431 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-03-07 original author . stop_ _Original_release_date 2004-03-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the highly acidic protein HI1450 from Haemophilus influenzae: a putative double-stranded DNA mimic ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14747986 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Parsons L. M. . 2 Yeh Deok Cheon . 3 Orban J. . . stop_ _Journal_abbreviation Proteins _Journal_volume 54 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 375 _Page_last 383 _Year 2004 _Details . loop_ _Keyword 'putative dsDNA mimic' stop_ save_ ################################## # Molecular system description # ################################## save_system_HI1450 _Saveframe_category molecular_system _Mol_system_name 'HYPOTHETICAL PROTEIN HI1450' _Abbreviation_common HI1450 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HI1450 $HI1450 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'putative dsDNA mimic' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HI1450 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HYPOTHETICAL PROTEIN HI1450' _Abbreviation_common HI1450 _Molecular_mass . _Mol_thiol_state 'not present' _Details ; Not included in the sequence of the structure is the N-terminal GSH left after thrombin cleavage. ; ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; GSHMTTEIKKLDPDTAIDIA YDIFLEMAGENLDPADILLF NLQFEERGGVEFVETADDWE EEIGVLIDPEEYAEVWVGLV NEQDEMDDVFAKFLISHREE DREFHVIWKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 SER 3 -1 HIS 4 1 MET 5 2 THR 6 3 THR 7 4 GLU 8 5 ILE 9 6 LYS 10 7 LYS 11 8 LEU 12 9 ASP 13 10 PRO 14 11 ASP 15 12 THR 16 13 ALA 17 14 ILE 18 15 ASP 19 16 ILE 20 17 ALA 21 18 TYR 22 19 ASP 23 20 ILE 24 21 PHE 25 22 LEU 26 23 GLU 27 24 MET 28 25 ALA 29 26 GLY 30 27 GLU 31 28 ASN 32 29 LEU 33 30 ASP 34 31 PRO 35 32 ALA 36 33 ASP 37 34 ILE 38 35 LEU 39 36 LEU 40 37 PHE 41 38 ASN 42 39 LEU 43 40 GLN 44 41 PHE 45 42 GLU 46 43 GLU 47 44 ARG 48 45 GLY 49 46 GLY 50 47 VAL 51 48 GLU 52 49 PHE 53 50 VAL 54 51 GLU 55 52 THR 56 53 ALA 57 54 ASP 58 55 ASP 59 56 TRP 60 57 GLU 61 58 GLU 62 59 GLU 63 60 ILE 64 61 GLY 65 62 VAL 66 63 LEU 67 64 ILE 68 65 ASP 69 66 PRO 70 67 GLU 71 68 GLU 72 69 TYR 73 70 ALA 74 71 GLU 75 72 VAL 76 73 TRP 77 74 VAL 78 75 GLY 79 76 LEU 80 77 VAL 81 78 ASN 82 79 GLU 83 80 GLN 84 81 ASP 85 82 GLU 86 83 MET 87 84 ASP 88 85 ASP 89 86 VAL 90 87 PHE 91 88 ALA 92 89 LYS 93 90 PHE 94 91 LEU 95 92 ILE 96 93 SER 97 94 HIS 98 95 ARG 99 96 GLU 100 97 GLU 101 98 ASP 102 99 ARG 103 100 GLU 104 101 PHE 105 102 HIS 106 103 VAL 107 104 ILE 108 105 TRP 109 106 LYS 110 107 LYS 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 PDB 1NNV "The Solution Structure Of Hi1450" 100.00 110 100.00 100.00 3.47e-71 EMBL CBW29844 "predicted protein [Haemophilus influenzae 10810]" 97.27 107 99.07 100.00 6.99e-68 EMBL CBY80947 "conserved hypothetical protein [Haemophilus influenzae F3031]" 97.27 107 100.00 100.00 2.59e-68 EMBL CBY87103 "conserved hypothetical protein [Haemophilus influenzae F3047]" 97.27 107 100.00 100.00 2.59e-68 GB AAC23100 "conserved hypothetical protein [Haemophilus influenzae Rd KW20]" 97.27 107 100.00 100.00 2.59e-68 GB AAX88470 "conserved hypothetical protein [Haemophilus influenzae 86-028NP]" 97.27 107 98.13 99.07 8.40e-67 GB ABQ98363 "hypothetical protein CGSHiEE_04850 [Haemophilus influenzae PittEE]" 76.36 84 97.62 98.81 1.72e-49 GB ABQ99322 "hypothetical protein CGSHiGG_01135 [Haemophilus influenzae PittGG]" 97.27 107 99.07 99.07 3.55e-67 GB ADO80886 "dsDNA mimic protein [Haemophilus influenzae R2866]" 97.27 107 99.07 100.00 6.99e-68 REF NP_439602 "dsDNA-mimic protein [Haemophilus influenzae Rd KW20]" 97.27 107 100.00 100.00 2.59e-68 REF WP_005628170 "MULTISPECIES: hypothetical protein [Haemophilus]" 97.27 107 100.00 100.00 2.59e-68 REF WP_005636034 "hypothetical protein [Haemophilus haemolyticus]" 97.27 107 99.07 100.00 1.26e-67 REF WP_005638589 "hypothetical protein [Haemophilus haemolyticus]" 97.27 107 97.20 98.13 1.82e-65 REF WP_005641855 "MULTISPECIES: hypothetical protein [Haemophilus]" 97.27 107 99.07 100.00 6.99e-68 SP A5UEW7 "RecName: Full=UPF0263 protein CGSHiGG_01135 [Haemophilus influenzae PittGG]" 97.27 107 99.07 99.07 3.55e-67 SP P44199 "RecName: Full=UPF0263 protein HI_1450 [Haemophilus influenzae Rd KW20]" 97.27 107 100.00 100.00 2.59e-68 SP Q4QKH7 "RecName: Full=UPF0263 protein NTHI1680 [Haemophilus influenzae 86-028NP]" 97.27 107 98.13 99.07 8.40e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HI1450 'Haemophilus influenzae' 727 Eubacteria . Haemophilus influenzae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Cell_line _Vector_type _Vector_name _Details $HI1450 'recombinant technology' 'E. coli' Escherichia coli . BL21(DE3) plasmid 'pet 15b' 'Plasmid unstable. Used carbenicillin.' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HI1450 1.0 mM 1.0 2.0 '[U-13C; U-15N]' phosphate 50 mM . . . NaCl 100 mM . . . EDTA 0.5 mM . . . H20 90 % . . . D20 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' refinement stop_ _Details 'Brunger et al.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.0.3 loop_ _Task processing stop_ _Details 'Bruce A. Johnson' save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.106 loop_ _Task 'data analysis' stop_ _Details 'T. D. Goddard and D. G. Kneller' save_ save_NOEID _Saveframe_category software _Name NOEID _Version 1.0 loop_ _Task 'data analysis' stop_ _Details 'L. Parsons & J. Orban' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_CCONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label . save_ save_HCCONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label . save_ save_HBHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA _Sample_label . save_ save_CBCACONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBHD_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBHD _Sample_label . save_ save_CBHE_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBHE _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBHD _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBHE _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 6.75 0.1 na temperature 298 1 K 'ionic strength' 150 . 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 H2O H 1 protons ppm 4.78 internal direct . . . 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 '3D 13C-separated NOESY' '3D 15N-separated NOESY' '2D NOESY' '2D TOCSY' CCONH HCCONH HBHA CBCACONH HNCACB CBHD CBHE 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 HI1450 _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 . 4 MET C C 175.807 0 1 2 . 4 MET CA C 55.899 0.306 1 3 . 4 MET CB C 33.29 0.259 1 4 . 4 MET CE C 17.031 0 1 5 . 4 MET CG C 31.91 0 1 6 . 4 MET HA H 4.53 0.004 1 7 . 4 MET HB2 H 1.999 0.012 1 8 . 4 MET HB3 H 1.999 0.012 1 9 . 4 MET HE H 2.095 0.002 1 10 . 4 MET HG2 H 2.502 0.008 1 11 . 4 MET HG3 H 2.502 0.008 1 12 . 5 THR C C 174.112 0 1 13 . 5 THR CA C 62.343 0.216 1 14 . 5 THR CB C 70.013 0.209 1 15 . 5 THR CG2 C 21.449 0 1 16 . 5 THR HA H 4.41 0.006 1 17 . 5 THR HB H 4.263 0.012 1 18 . 5 THR HG2 H 1.212 0.008 1 19 . 5 THR H H 8.264 0.017 1 20 . 5 THR N N 115.78 0.135 1 21 . 6 THR C C 173.771 0 1 22 . 6 THR CA C 62.276 0.233 1 23 . 6 THR CB C 70.069 0.208 1 24 . 6 THR CG2 C 21.476 0 1 25 . 6 THR HA H 4.345 0.012 1 26 . 6 THR HB H 4.214 0.011 1 27 . 6 THR HG2 H 1.191 0.004 1 28 . 6 THR H H 8.112 0.012 1 29 . 6 THR N N 116.258 0.09 1 30 . 7 GLU C C 175.511 0 1 31 . 7 GLU CA C 56.767 0.197 1 32 . 7 GLU CB C 30.901 0.172 1 33 . 7 GLU CG C 36.107 0 1 34 . 7 GLU HA H 4.311 0.008 1 35 . 7 GLU HB2 H 1.935 0.021 1 36 . 7 GLU HB3 H 1.935 0.021 1 37 . 7 GLU HG2 H 2.2 0.003 1 38 . 7 GLU HG3 H 2.2 0.003 1 39 . 7 GLU H H 8.34 0.036 1 40 . 7 GLU N N 123.734 0.049 1 41 . 8 ILE C C 175.138 0 1 42 . 8 ILE CA C 61.017 0.171 1 43 . 8 ILE CB C 39.091 0.119 1 44 . 8 ILE CD1 C 13.098 0.109 1 45 . 8 ILE CG1 C 27.24 0 1 46 . 8 ILE CG2 C 17.516 0.135 1 47 . 8 ILE HA H 4.086 0.006 1 48 . 8 ILE HB H 1.763 0.007 1 49 . 8 ILE HD1 H 0.829 0.013 1 50 . 8 ILE HG12 H 1.463 0 2 51 . 8 ILE HG13 H 1.151 0.002 2 52 . 8 ILE HG2 H 0.804 0.009 1 53 . 8 ILE H H 8.183 0.017 1 54 . 8 ILE N N 123.635 0.135 1 55 . 9 LYS C C 175.194 0 1 56 . 9 LYS CA C 55.883 0.171 1 57 . 9 LYS CB C 32.87 0.162 1 58 . 9 LYS CD C 29.307 0.212 1 59 . 9 LYS CE C 42.234 0.188 1 60 . 9 LYS CG C 24.706 0.194 1 61 . 9 LYS HA H 4.281 0.01 1 62 . 9 LYS HB2 H 1.692 0.012 1 63 . 9 LYS HB3 H 1.692 0.012 1 64 . 9 LYS HD2 H 1.659 0.002 1 65 . 9 LYS HD3 H 1.659 0.002 1 66 . 9 LYS HE2 H 2.992 0.006 1 67 . 9 LYS HE3 H 2.992 0.006 1 68 . 9 LYS HG2 H 1.367 0.009 1 69 . 9 LYS HG3 H 1.367 0.009 1 70 . 9 LYS H H 8.352 0.012 1 71 . 9 LYS N N 128.26 0.102 1 72 . 10 LYS C C 177.108 0 1 73 . 10 LYS CA C 55.851 0.169 1 74 . 10 LYS CB C 33.855 0.103 1 75 . 10 LYS CD C 29.288 0.215 1 76 . 10 LYS CE C 42.161 0 1 77 . 10 LYS CG C 25.532 0.148 1 78 . 10 LYS HA H 3.616 0.012 1 79 . 10 LYS HB2 H 1.352 0.013 1 80 . 10 LYS HB3 H 1.352 0.013 1 81 . 10 LYS HD2 H 1.307 0.006 1 82 . 10 LYS HD3 H 1.307 0.006 1 83 . 10 LYS HE2 H 2.909 0.003 1 84 . 10 LYS HE3 H 2.909 0.003 1 85 . 10 LYS HG2 H 1.237 0.014 2 86 . 10 LYS HG3 H 0.528 0.011 2 87 . 10 LYS H H 8.145 0.018 1 88 . 10 LYS N N 123.966 0.079 1 89 . 11 LEU C C 175.802 0 1 90 . 11 LEU CA C 56.136 0.193 1 91 . 11 LEU CB C 43.477 0.058 1 92 . 11 LEU CD1 C 25.564 0.093 1 93 . 11 LEU CD2 C 24.833 0.031 1 94 . 11 LEU CG C 27.279 0.159 1 95 . 11 LEU HA H 4.177 0.01 1 96 . 11 LEU HB2 H 1.87 0.014 2 97 . 11 LEU HB3 H 1.426 0.01 2 98 . 11 LEU HD1 H 0.741 0.008 2 99 . 11 LEU HD2 H 0.861 0.01 2 100 . 11 LEU HG H 1.943 0.021 1 101 . 11 LEU H H 10.376 0.01 1 102 . 11 LEU N N 127.211 0.1 1 103 . 12 ASP CA C 52.357 0.039 1 104 . 12 ASP CB C 40.66 0.142 1 105 . 12 ASP HA H 4.657 0.006 1 106 . 12 ASP HB2 H 2.675 0.018 1 107 . 12 ASP HB3 H 2.675 0.018 1 108 . 12 ASP H H 8.034 0.008 1 109 . 12 ASP N N 122.548 0.042 1 110 . 13 PRO C C 176.967 0 1 111 . 13 PRO CA C 66.061 0.158 1 112 . 13 PRO CB C 32.051 0.054 1 113 . 13 PRO CD C 50.285 0.162 1 114 . 13 PRO CG C 27.301 0.153 1 115 . 13 PRO HA H 3.372 0.008 1 116 . 13 PRO HB2 H 1.426 0.01 2 117 . 13 PRO HB3 H 1.629 0.011 2 118 . 13 PRO HD2 H 3.553 0.009 1 119 . 13 PRO HD3 H 3.553 0.009 1 120 . 13 PRO HG2 H 1.784 0.006 2 121 . 13 PRO HG3 H 0.959 0.011 2 122 . 14 ASP C C 174.115 0 1 123 . 14 ASP CA C 57.857 0.243 1 124 . 14 ASP CB C 40.107 0.377 1 125 . 14 ASP HA H 4.28 0.007 1 126 . 14 ASP HB2 H 2.588 0.001 1 127 . 14 ASP HB3 H 2.588 0.001 1 128 . 14 ASP H H 7.935 0.01 1 129 . 14 ASP N N 113.66 0.09 1 130 . 15 THR C C 175.597 0 1 131 . 15 THR CA C 66.62 0.281 1 132 . 15 THR CB C 68.304 0.264 1 133 . 15 THR CG2 C 22.62 0.208 1 134 . 15 THR HA H 4.01 0.007 1 135 . 15 THR HB H 4.113 0.007 1 136 . 15 THR HG2 H 1.28 0.011 1 137 . 15 THR H H 7.641 0.021 1 138 . 15 THR N N 117.813 0.073 1 139 . 16 ALA C C 177.833 0 1 140 . 16 ALA CA C 55.877 0.3 1 141 . 16 ALA CB C 18.262 0.158 1 142 . 16 ALA HA H 3.816 0.005 1 143 . 16 ALA HB H 1.395 0.008 1 144 . 16 ALA H H 8.086 0.013 1 145 . 16 ALA N N 122.855 0.055 1 146 . 17 ILE C C 176.265 0 1 147 . 17 ILE CA C 66.201 0.174 1 148 . 17 ILE CB C 38.464 0.11 1 149 . 17 ILE CD1 C 14.301 0.095 1 150 . 17 ILE CG1 C 30.687 0.105 1 151 . 17 ILE CG2 C 16.374 0.113 1 152 . 17 ILE HA H 3.526 0.005 1 153 . 17 ILE HB H 1.94 0.009 1 154 . 17 ILE HD1 H 0.919 0.011 1 155 . 17 ILE HG12 H 1.828 0.012 2 156 . 17 ILE HG13 H 0.928 0.003 2 157 . 17 ILE HG2 H 0.886 0.009 1 158 . 17 ILE H H 8.303 0.009 1 159 . 17 ILE N N 117.144 0.117 1 160 . 18 ASP C C 178.73 0 1 161 . 18 ASP CA C 57.802 0.216 1 162 . 18 ASP CB C 40.675 0.258 1 163 . 18 ASP HA H 4.423 0.005 1 164 . 18 ASP HB2 H 2.839 0.018 2 165 . 18 ASP HB3 H 2.761 0.005 2 166 . 18 ASP H H 7.495 0.016 1 167 . 18 ASP N N 120.092 0.078 1 168 . 19 ILE C C 177.665 0 1 169 . 19 ILE CA C 65.082 0.283 1 170 . 19 ILE CB C 39.031 0.144 1 171 . 19 ILE CD1 C 15.194 0.101 1 172 . 19 ILE CG1 C 28.742 0.067 1 173 . 19 ILE CG2 C 17.341 0.195 1 174 . 19 ILE HA H 3.686 0.006 1 175 . 19 ILE HB H 1.723 0.007 1 176 . 19 ILE HD1 H 0.792 0.009 1 177 . 19 ILE HG12 H 1.006 0.011 2 178 . 19 ILE HG13 H 1.938 0.006 2 179 . 19 ILE HG2 H 0.809 0.017 1 180 . 19 ILE H H 8.092 0.011 1 181 . 19 ILE N N 119.452 0.082 1 182 . 20 ALA C C 177.877 0 1 183 . 20 ALA CA C 54.964 0.197 1 184 . 20 ALA CB C 18.624 0.118 1 185 . 20 ALA HA H 3.02 0.005 1 186 . 20 ALA HB H 0.894 0.01 1 187 . 20 ALA H H 8.095 0.008 1 188 . 20 ALA N N 120.154 0.133 1 189 . 21 TYR C C 176.094 0 1 190 . 21 TYR CA C 61.591 0.16 1 191 . 21 TYR CB C 38.453 0.228 1 192 . 21 TYR HA H 4.081 0.011 1 193 . 21 TYR HB2 H 3.108 0.011 1 194 . 21 TYR HB3 H 3.108 0.011 1 195 . 21 TYR HD1 H 7.02 0.007 1 196 . 21 TYR HD2 H 7.02 0.007 1 197 . 21 TYR HE1 H 6.649 0.009 1 198 . 21 TYR HE2 H 6.649 0.009 1 199 . 21 TYR H H 8.563 0.006 1 200 . 21 TYR N N 116.691 0.117 1 201 . 22 ASP C C 179.214 0 1 202 . 22 ASP CA C 57.714 0.207 1 203 . 22 ASP CB C 40.914 0.172 1 204 . 22 ASP HA H 4.3 0.007 1 205 . 22 ASP HB2 H 2.601 0.009 2 206 . 22 ASP HB3 H 2.787 0.007 2 207 . 22 ASP H H 7.549 0.015 1 208 . 22 ASP N N 117.52 0.066 1 209 . 23 ILE C C 177.672 0 1 210 . 23 ILE CA C 65.612 0.161 1 211 . 23 ILE CB C 37.479 0.148 1 212 . 23 ILE CD1 C 13.07 0.093 1 213 . 23 ILE CG1 C 28.059 0.092 1 214 . 23 ILE CG2 C 19.551 0.143 1 215 . 23 ILE HA H 3.617 0.006 1 216 . 23 ILE HB H 1.414 0.01 1 217 . 23 ILE HD1 H 0.013 0.007 1 218 . 23 ILE HG12 H 1.522 0.009 2 219 . 23 ILE HG13 H 0.579 0.01 2 220 . 23 ILE HG2 H 0.727 0.007 1 221 . 23 ILE H H 7.584 0.022 1 222 . 23 ILE N N 120.121 0.145 1 223 . 24 PHE C C 176.104 0 1 224 . 24 PHE CA C 63.594 0.195 1 225 . 24 PHE CB C 39.473 0.172 1 226 . 24 PHE HA H 4.066 0.009 1 227 . 24 PHE HB2 H 3.409 0.005 2 228 . 24 PHE HB3 H 3.231 0.008 2 229 . 24 PHE HD1 H 6.953 0.009 1 230 . 24 PHE HD2 H 6.953 0.009 1 231 . 24 PHE HE1 H 6.716 0.022 1 232 . 24 PHE HE2 H 6.716 0.022 1 233 . 24 PHE H H 8.707 0.012 1 234 . 24 PHE HZ H 6.35 0.005 1 235 . 24 PHE N N 121.503 0.066 1 236 . 25 LEU C C 179.687 0 1 237 . 25 LEU CA C 57.671 0.201 1 238 . 25 LEU CB C 41.877 0.104 1 239 . 25 LEU CD1 C 22.281 0.128 1 240 . 25 LEU CD2 C 25.49 0.171 1 241 . 25 LEU CG C 26.106 0.091 1 242 . 25 LEU HA H 3.678 0.006 1 243 . 25 LEU HB2 H 1.736 0.006 2 244 . 25 LEU HB3 H 1.273 0.011 2 245 . 25 LEU HD1 H 0.786 0.003 2 246 . 25 LEU HD2 H 0.73 0.022 2 247 . 25 LEU HG H 1.318 0.013 1 248 . 25 LEU H H 8.343 0.01 1 249 . 25 LEU N N 116.876 0.088 1 250 . 26 GLU C C 178.027 0 1 251 . 26 GLU CA C 59.022 0.194 1 252 . 26 GLU CB C 30.135 0.312 1 253 . 26 GLU CG C 35.869 0 1 254 . 26 GLU HA H 4.078 0.005 1 255 . 26 GLU HB2 H 2.118 0.008 1 256 . 26 GLU HB3 H 2.118 0.008 1 257 . 26 GLU HG2 H 2.26 0.011 1 258 . 26 GLU HG3 H 2.26 0.011 1 259 . 26 GLU H H 7.494 0.016 1 260 . 26 GLU N N 118.422 0.085 1 261 . 27 MET C C 177.867 0 1 262 . 27 MET CA C 57.199 0.194 1 263 . 27 MET CB C 36.397 0.19 1 264 . 27 MET CE C 17.572 0.052 1 265 . 27 MET CG C 32.937 0.121 1 266 . 27 MET HA H 4.507 0.01 1 267 . 27 MET HB2 H 2.174 0.013 1 268 . 27 MET HB3 H 2.174 0.013 1 269 . 27 MET HE H 2.284 0.009 1 270 . 27 MET HG2 H 2.845 0.007 2 271 . 27 MET HG3 H 2.579 0.005 2 272 . 27 MET H H 8.185 0.014 1 273 . 27 MET N N 114.04 0.104 1 274 . 28 ALA C C 178.745 0 1 275 . 28 ALA CA C 56.633 0.255 1 276 . 28 ALA CB C 17.348 0.156 1 277 . 28 ALA HA H 3.121 0.008 1 278 . 28 ALA HB H 0.348 0.01 1 279 . 28 ALA H H 8.775 0.01 1 280 . 28 ALA N N 125.56 0.095 1 281 . 29 GLY C C 174.814 0 1 282 . 29 GLY CA C 46.585 0.202 1 283 . 29 GLY HA2 H 3.631 0.01 2 284 . 29 GLY HA3 H 3.519 0.006 2 285 . 29 GLY H H 8.553 0.019 1 286 . 29 GLY N N 101.762 3.123 1 287 . 30 GLU C C 175.773 0 1 288 . 30 GLU CA C 55.918 0.323 1 289 . 30 GLU CB C 31.308 0.033 1 290 . 30 GLU CG C 36.438 0.1 1 291 . 30 GLU HA H 4.308 0.013 1 292 . 30 GLU HB2 H 1.983 0.009 2 293 . 30 GLU HB3 H 1.683 0.005 2 294 . 30 GLU HG2 H 2.138 0.004 1 295 . 30 GLU HG3 H 2.138 0.004 1 296 . 30 GLU H H 7.061 0.028 1 297 . 30 GLU N N 116.158 0.072 1 298 . 31 ASN C C 172.859 0 1 299 . 31 ASN CA C 54.953 0.211 1 300 . 31 ASN CB C 41.273 0.108 1 301 . 31 ASN HA H 4.366 0.007 1 302 . 31 ASN HB2 H 0.604 0.008 2 303 . 31 ASN HB3 H 0.143 0.012 2 304 . 31 ASN H H 6.932 0.015 1 305 . 31 ASN N N 115.967 0.05 1 306 . 32 LEU C C 175.588 0 1 307 . 32 LEU CA C 53.665 0.197 1 308 . 32 LEU CB C 43.749 0.156 1 309 . 32 LEU CD1 C 26.991 0.169 1 310 . 32 LEU CG C 24.778 0.092 1 311 . 32 LEU HA H 4.585 0.006 1 312 . 32 LEU HB2 H 1.493 0.006 2 313 . 32 LEU HB3 H 1.383 0.01 2 314 . 32 LEU HD1 H 0.742 0.01 2 315 . 32 LEU HG H 1.402 0.007 1 316 . 32 LEU H H 7.49 0.016 1 317 . 32 LEU N N 119.248 0.088 1 318 . 33 ASP CA C 53.587 0.096 1 319 . 33 ASP CB C 42.599 0.295 1 320 . 33 ASP HA H 4.698 0.022 1 321 . 33 ASP HB2 H 2.818 0.016 2 322 . 33 ASP HB3 H 2.683 0.007 2 323 . 33 ASP H H 9.686 0.019 1 324 . 33 ASP N N 123.977 0.053 1 325 . 34 PRO C C 178.135 0 1 326 . 34 PRO CA C 66.154 0.13 1 327 . 34 PRO CB C 32.283 0.113 1 328 . 34 PRO CD C 51.052 0.062 1 329 . 34 PRO CG C 27.497 0 1 330 . 34 PRO HA H 4.148 0.003 1 331 . 34 PRO HB2 H 2.4 0.01 2 332 . 34 PRO HB3 H 1.959 0.007 2 333 . 34 PRO HD2 H 3.84 0.015 2 334 . 34 PRO HD3 H 3.757 0.007 2 335 . 34 PRO HG2 H 2.114 0 1 336 . 34 PRO HG3 H 2.114 0 1 337 . 35 ALA C C 180.492 0 1 338 . 35 ALA CA C 55.613 0.251 1 339 . 35 ALA CB C 18.813 0.212 1 340 . 35 ALA HA H 4.192 0.009 1 341 . 35 ALA HB H 1.46 0.007 1 342 . 35 ALA H H 9.251 0.009 1 343 . 35 ALA N N 120.662 0.093 1 344 . 36 ASP C C 177.576 0 1 345 . 36 ASP CA C 57.64 0.188 1 346 . 36 ASP CB C 42.069 0.138 1 347 . 36 ASP HA H 4.977 0.006 1 348 . 36 ASP HB2 H 2.851 0.011 2 349 . 36 ASP HB3 H 2.567 0.016 2 350 . 36 ASP H H 7.71 0.013 1 351 . 36 ASP N N 118.84 0.085 1 352 . 37 ILE C C 177.272 0 1 353 . 37 ILE CA C 64.205 0.149 1 354 . 37 ILE CB C 37.431 0.16 1 355 . 37 ILE CD1 C 12.327 0.107 1 356 . 37 ILE CG1 C 28.8 0.041 1 357 . 37 ILE CG2 C 17.566 0.16 1 358 . 37 ILE HA H 3.668 0.015 1 359 . 37 ILE HB H 1.889 0.007 1 360 . 37 ILE HD1 H 0.641 0.01 1 361 . 37 ILE HG12 H 0.913 0.007 2 362 . 37 ILE HG13 H 1.455 0.008 2 363 . 37 ILE HG2 H 0.903 0.01 1 364 . 37 ILE H H 7.766 0.018 1 365 . 37 ILE N N 121.879 0.059 1 366 . 38 LEU C C 178.295 0 1 367 . 38 LEU CA C 58.788 0.259 1 368 . 38 LEU CB C 41.812 0.08 1 369 . 38 LEU CD1 C 24.741 0.204 1 370 . 38 LEU CG C 26.777 0.081 1 371 . 38 LEU HA H 4.199 0.008 1 372 . 38 LEU HB2 H 1.771 0.002 2 373 . 38 LEU HB3 H 1.724 0 2 374 . 38 LEU HD1 H 0.989 0.014 2 375 . 38 LEU HG H 1.708 0.009 1 376 . 38 LEU H H 7.726 0.018 1 377 . 38 LEU N N 120.367 0.156 1 378 . 39 LEU C C 178.621 0 1 379 . 39 LEU CA C 58.819 0.183 1 380 . 39 LEU CB C 42.462 0.133 1 381 . 39 LEU CD1 C 24.723 0.125 1 382 . 39 LEU CD2 C 24.046 0 1 383 . 39 LEU CG C 27.332 0.134 1 384 . 39 LEU HA H 4.183 0.007 1 385 . 39 LEU HB2 H 2.068 0.005 1 386 . 39 LEU HB3 H 2.068 0.005 1 387 . 39 LEU HD1 H 1.062 0.009 2 388 . 39 LEU HD2 H 1.046 0.006 2 389 . 39 LEU HG H 1.889 0.008 1 390 . 39 LEU H H 7.55 0.013 1 391 . 39 LEU N N 119.089 0.027 1 392 . 40 PHE C C 177.015 0 1 393 . 40 PHE CA C 62.29 0.284 1 394 . 40 PHE CB C 38.983 0.141 1 395 . 40 PHE HA H 4.013 0.006 1 396 . 40 PHE HB2 H 3.244 0.006 2 397 . 40 PHE HB3 H 2.741 0.016 2 398 . 40 PHE HD1 H 6.807 0.004 1 399 . 40 PHE HD2 H 6.807 0.004 1 400 . 40 PHE HE1 H 6.693 0.004 1 401 . 40 PHE HE2 H 6.693 0.004 1 402 . 40 PHE H H 8.672 0.005 1 403 . 40 PHE HZ H 6.872 0.005 1 404 . 40 PHE N N 120.172 0.07 1 405 . 41 ASN C C 177.898 0 1 406 . 41 ASN CA C 56.417 0.221 1 407 . 41 ASN CB C 38.35 0.141 1 408 . 41 ASN HA H 4.392 0.018 1 409 . 41 ASN HB2 H 3.081 0.013 2 410 . 41 ASN HB3 H 2.844 0.01 2 411 . 41 ASN HD21 H 7.42 0.012 2 412 . 41 ASN HD22 H 6.947 0.03 2 413 . 41 ASN H H 8.846 0.011 1 414 . 41 ASN N N 118.67 0.078 1 415 . 41 ASN ND2 N 110.635 0.061 1 416 . 42 LEU C C 177.366 0 1 417 . 42 LEU CA C 57.298 0.238 1 418 . 42 LEU CB C 43.652 0.145 1 419 . 42 LEU CD1 C 22.951 0.184 1 420 . 42 LEU CD2 C 24.857 0.027 1 421 . 42 LEU CG C 26.764 0.155 1 422 . 42 LEU HA H 4.37 0.047 1 423 . 42 LEU HB2 H 1.995 0.014 2 424 . 42 LEU HB3 H 1.662 0.007 2 425 . 42 LEU HD1 H 0.938 0.006 2 426 . 42 LEU HD2 H 0.944 0.008 2 427 . 42 LEU HG H 1.91 0.005 1 428 . 42 LEU H H 8.497 0.015 1 429 . 42 LEU N N 118.974 0.08 1 430 . 43 GLN CA C 57.174 0.072 1 431 . 43 GLN CB C 34.348 0.578 1 432 . 43 GLN CG C 32.03 0.02 1 433 . 43 GLN HA H 4.729 0.015 1 434 . 43 GLN HB2 H 2.426 0.018 2 435 . 43 GLN HB3 H 2.346 0.01 2 436 . 43 GLN HE21 H 7.162 0.005 2 437 . 43 GLN HE22 H 7.002 0.014 2 438 . 43 GLN HG2 H 2.291 0.007 2 439 . 43 GLN HG3 H 2.025 0.009 2 440 . 43 GLN H H 8.27 0.014 1 441 . 43 GLN N N 114.468 0.147 1 442 . 43 GLN NE2 N 111.899 0.037 1 443 . 44 PHE C C 177.298 0 1 444 . 44 PHE CA C 62.82 0.114 1 445 . 44 PHE CB C 39.385 0.093 1 446 . 44 PHE HA H 3.673 0.007 1 447 . 44 PHE HB2 H 2.511 0.025 2 448 . 44 PHE HB3 H 2.765 0.015 2 449 . 44 PHE HD1 H 7.009 0.01 1 450 . 44 PHE HD2 H 7.009 0.01 1 451 . 44 PHE HE1 H 7.334 0.009 1 452 . 44 PHE HE2 H 7.334 0.009 1 453 . 44 PHE H H 8.666 0.024 1 454 . 44 PHE HZ H 6.965 0.004 1 455 . 44 PHE N N 123.388 0.175 1 456 . 45 GLU CA C 59.691 0.159 1 457 . 45 GLU CB C 29.156 0.226 1 458 . 45 GLU CG C 36.499 0.095 1 459 . 45 GLU HA H 3.941 0.038 1 460 . 45 GLU HB2 H 2.015 0.011 1 461 . 45 GLU HB3 H 2.015 0.011 1 462 . 45 GLU HG3 H 2.278 0.007 1 463 . 45 GLU HG2 H 2.321 0.022 2 464 . 45 GLU H H 8.666 0.012 1 465 . 45 GLU N N 118.12 0.108 1 466 . 46 GLU C C 179.372 0 1 467 . 46 GLU CA C 57.978 0.281 1 468 . 46 GLU CB C 30.276 0.962 1 469 . 46 GLU CG C 36.598 0.203 1 470 . 46 GLU HA H 4.261 0.007 1 471 . 46 GLU HB2 H 2.04 0.013 1 472 . 46 GLU HB3 H 2.04 0.013 1 473 . 46 GLU HG2 H 2.479 0.016 2 474 . 46 GLU HG3 H 2.321 0.013 2 475 . 46 GLU H H 7.609 0.018 1 476 . 46 GLU N N 116.419 0.138 1 477 . 47 ARG C C 173.931 0 1 478 . 47 ARG CA C 55.418 0.281 1 479 . 47 ARG CB C 31.356 0.156 1 480 . 47 ARG CD C 43.717 0.086 1 481 . 47 ARG CG C 27.258 0.183 1 482 . 47 ARG HA H 4.744 0.008 1 483 . 47 ARG HB2 H 2.024 0.004 2 484 . 47 ARG HB3 H 1.917 0.007 2 485 . 47 ARG HD2 H 3.278 0.016 1 486 . 47 ARG HD3 H 3.278 0.016 1 487 . 47 ARG HE H 7.22 0.002 1 488 . 47 ARG HG2 H 1.649 0.014 1 489 . 47 ARG HG3 H 1.649 0.014 1 490 . 47 ARG H H 8.316 0.017 1 491 . 47 ARG N N 114.485 0.061 1 492 . 48 GLY C C 173.189 0 1 493 . 48 GLY CA C 45.356 0.22 1 494 . 48 GLY HA2 H 2.626 0.017 2 495 . 48 GLY HA3 H 4.185 0.02 2 496 . 48 GLY H H 7.896 0.019 1 497 . 48 GLY N N 109.926 0.074 1 498 . 49 GLY CA C 45.295 0.249 1 499 . 49 GLY HA2 H 4.311 0.011 2 500 . 49 GLY HA3 H 3.573 0.011 2 501 . 49 GLY H H 8.75 0.013 1 502 . 49 GLY N N 109.043 0.08 1 503 . 50 VAL C C 174.65 0 1 504 . 50 VAL CA C 61.733 0.248 1 505 . 50 VAL CB C 33.582 0.197 1 506 . 50 VAL CG1 C 21.626 0.125 1 507 . 50 VAL HA H 5.151 0.01 1 508 . 50 VAL HB H 2.003 0.011 1 509 . 50 VAL HG1 H 0.954 0.014 2 510 . 50 VAL H H 7.896 0.023 1 511 . 50 VAL N N 120.962 0.149 1 512 . 51 GLU C C 173.53 0 1 513 . 51 GLU CA C 54.986 0.124 1 514 . 51 GLU CB C 33.897 0.041 1 515 . 51 GLU CG C 35.245 0.061 1 516 . 51 GLU HA H 4.837 0.025 1 517 . 51 GLU HB2 H 1.883 0.009 2 518 . 51 GLU HB3 H 1.666 0.011 2 519 . 51 GLU HG2 H 2.101 0.03 2 520 . 51 GLU HG3 H 2.033 0.018 2 521 . 51 GLU H H 9.274 0.012 1 522 . 51 GLU N N 125.271 0.178 1 523 . 52 PHE C C 174.015 0 1 524 . 52 PHE CA C 57.758 0.193 1 525 . 52 PHE CB C 40.691 0.176 1 526 . 52 PHE HA H 4.901 0.009 1 527 . 52 PHE HB2 H 3.156 0.008 2 528 . 52 PHE HB3 H 2.852 0.011 2 529 . 52 PHE HD1 H 7.077 0.006 1 530 . 52 PHE HD2 H 7.077 0.006 1 531 . 52 PHE HE1 H 7.224 0.003 1 532 . 52 PHE HE2 H 7.224 0.003 1 533 . 52 PHE H H 8.763 0.008 1 534 . 52 PHE HZ H 7.405 0.009 1 535 . 52 PHE N N 127.409 0.098 1 536 . 53 VAL C C 173.439 0 1 537 . 53 VAL CA C 59.007 0.235 1 538 . 53 VAL CB C 35.082 0.116 1 539 . 53 VAL CG1 C 20.736 0.135 1 540 . 53 VAL CG2 C 18.03 0.103 1 541 . 53 VAL HA H 4.324 0.005 1 542 . 53 VAL HB H 1.556 0.007 1 543 . 53 VAL HG1 H -0.075 0.009 2 544 . 53 VAL HG2 H -0.108 0.01 2 545 . 53 VAL H H 7.956 0.018 1 546 . 53 VAL N N 124.572 0.102 1 547 . 54 GLU C C 175.749 0 1 548 . 54 GLU CA C 56.998 0.152 1 549 . 54 GLU CB C 29.818 0.105 1 550 . 54 GLU CG C 36.299 0 1 551 . 54 GLU HA H 4.048 0.005 1 552 . 54 GLU HB2 H 1.924 0.006 2 553 . 54 GLU HB3 H 1.822 0.008 2 554 . 54 GLU HG2 H 2.289 0.007 1 555 . 54 GLU HG3 H 2.289 0.007 1 556 . 54 GLU H H 7.887 0.005 1 557 . 54 GLU N N 120.15 0.087 1 558 . 55 THR C C 174.548 0 1 559 . 55 THR CA C 63.067 0.293 1 560 . 55 THR CB C 69.018 0.306 1 561 . 55 THR CG2 C 22.875 0.104 1 562 . 55 THR HA H 4.575 0.012 1 563 . 55 THR HB H 4.186 0.009 1 564 . 55 THR HG2 H 1.548 0.01 1 565 . 55 THR H H 8.366 0.02 1 566 . 55 THR N N 122.406 0.086 1 567 . 56 ALA C C 177.179 0 1 568 . 56 ALA CA C 52.943 0.216 1 569 . 56 ALA CB C 20.786 0.141 1 570 . 56 ALA HA H 4.352 0.004 1 571 . 56 ALA HB H 1.681 0.007 1 572 . 56 ALA H H 9.581 0.012 1 573 . 56 ALA N N 133.582 2.943 1 574 . 57 ASP C C 177.329 0 1 575 . 57 ASP CA C 54.529 0.253 1 576 . 57 ASP CB C 42.034 0.133 1 577 . 57 ASP HA H 4.765 0.012 1 578 . 57 ASP HB2 H 2.93 0.004 2 579 . 57 ASP HB3 H 2.739 0.006 2 580 . 57 ASP H H 8.174 0.013 1 581 . 57 ASP N N 115.954 0.097 1 582 . 58 ASP C C 177.275 0 1 583 . 58 ASP CA C 53.41 0.373 1 584 . 58 ASP CB C 40.206 0.382 1 585 . 58 ASP HA H 4.892 0.004 1 586 . 58 ASP HB2 H 2.905 0.003 2 587 . 58 ASP HB3 H 2.445 0.006 2 588 . 58 ASP H H 8.028 0.012 1 589 . 58 ASP N N 118.522 0.043 1 590 . 59 TRP C C 177.986 0 1 591 . 59 TRP CA C 61.741 0.266 1 592 . 59 TRP CB C 28.823 0.18 1 593 . 59 TRP HA H 4.056 0.015 1 594 . 59 TRP HB2 H 3.145 0.01 2 595 . 59 TRP HB3 H 2.925 0.008 2 596 . 59 TRP HD1 H 7.295 0.017 1 597 . 59 TRP HE1 H 10.91 0.01 1 598 . 59 TRP HE3 H 7.338 0.006 1 599 . 59 TRP HH2 H 6.799 0.008 1 600 . 59 TRP H H 8.389 0.026 1 601 . 59 TRP HZ2 H 7.202 0.007 1 602 . 59 TRP HZ3 H 6.715 0.009 1 603 . 59 TRP N N 120.143 0.071 1 604 . 59 TRP NE1 N 133.513 0.029 1 605 . 60 GLU C C 178.61 0 1 606 . 60 GLU CA C 59.859 0.241 1 607 . 60 GLU CB C 29.627 0.076 1 608 . 60 GLU CG C 35.725 0.108 1 609 . 60 GLU HA H 4.025 0.007 1 610 . 60 GLU HB2 H 1.923 0.005 1 611 . 60 GLU HB3 H 1.923 0.005 1 612 . 60 GLU HG2 H 2.045 0.017 2 613 . 60 GLU HG3 H 1.925 0.01 2 614 . 60 GLU H H 8.952 0.008 1 615 . 60 GLU N N 121.488 0.047 1 616 . 61 GLU C C 177.015 0 1 617 . 61 GLU CA C 58.75 0.221 1 618 . 61 GLU CB C 29.739 0.186 1 619 . 61 GLU CG C 36.24 0 1 620 . 61 GLU HA H 3.973 0.012 1 621 . 61 GLU HB2 H 2.019 0.011 1 622 . 61 GLU HB3 H 2.019 0.011 1 623 . 61 GLU HG2 H 2.269 0 1 624 . 61 GLU HG3 H 2.269 0 1 625 . 61 GLU H H 7.86 0.006 1 626 . 61 GLU N N 118.072 0.053 1 627 . 62 GLU C C 177.698 0 1 628 . 62 GLU CA C 58.14 0.23 1 629 . 62 GLU CB C 31.262 0.069 1 630 . 62 GLU CG C 35.248 0.214 1 631 . 62 GLU HA H 4.34 0.005 1 632 . 62 GLU HB2 H 1.888 0.002 1 633 . 62 GLU HB3 H 1.888 0.002 1 634 . 62 GLU HG2 H 2.091 0.012 2 635 . 62 GLU HG3 H 2.015 0.023 2 636 . 62 GLU H H 7.567 0.02 1 637 . 62 GLU N N 116.634 0.15 1 638 . 63 ILE C C 177.029 0 1 639 . 63 ILE CA C 61.608 0.175 1 640 . 63 ILE CB C 39.929 0.118 1 641 . 63 ILE CD1 C 13.092 0.184 1 642 . 63 ILE CG1 C 26.675 0.123 1 643 . 63 ILE CG2 C 17.99 0.094 1 644 . 63 ILE HA H 4.596 0.006 1 645 . 63 ILE HB H 2.06 0.013 1 646 . 63 ILE HD1 H 0.268 0.01 1 647 . 63 ILE HG12 H 1.106 0.01 2 648 . 63 ILE HG13 H 1.443 0.003 2 649 . 63 ILE HG2 H 0.9 0.003 1 650 . 63 ILE H H 8.236 0.011 1 651 . 63 ILE N N 110.206 0.181 1 652 . 64 GLY C C 173.001 0 1 653 . 64 GLY CA C 46.601 0.22 1 654 . 64 GLY HA2 H 4.074 0.01 2 655 . 64 GLY HA3 H 3.878 0.012 2 656 . 64 GLY H H 8.2 0.011 1 657 . 64 GLY N N 110.553 0.092 1 658 . 65 VAL C C 172.685 0 1 659 . 65 VAL CA C 59.824 0.237 1 660 . 65 VAL CB C 35.232 0.109 1 661 . 65 VAL CG1 C 19.575 0.087 1 662 . 65 VAL CG2 C 21.4 0.183 1 663 . 65 VAL HA H 4.275 0.007 1 664 . 65 VAL HB H 1.678 0.006 1 665 . 65 VAL HG1 H 0.616 0.005 2 666 . 65 VAL HG2 H 0.713 0.023 2 667 . 65 VAL H H 6.826 0.013 1 668 . 65 VAL N N 116.011 0.075 1 669 . 66 LEU C C 175.771 0 1 670 . 66 LEU CA C 55.79 0.206 1 671 . 66 LEU CB C 41.655 0.063 1 672 . 66 LEU CD1 C 24.512 0.053 1 673 . 66 LEU CG C 27.131 0 1 674 . 66 LEU HA H 4.112 0.006 1 675 . 66 LEU HB2 H 1.584 0.014 1 676 . 66 LEU HB3 H 1.509 0.006 1 677 . 66 LEU HD1 H 0.862 0.013 1 678 . 66 LEU H H 8.02 0.009 1 679 . 66 LEU N N 124.123 0.055 1 680 . 67 ILE C C 174.698 0 1 681 . 67 ILE CA C 57.767 0.275 1 682 . 67 ILE CB C 39.664 0.105 1 683 . 67 ILE CD1 C 10.797 0.199 1 684 . 67 ILE CG1 C 25.046 0.134 1 685 . 67 ILE CG2 C 17.59 0.181 1 686 . 67 ILE HA H 4.24 0.005 1 687 . 67 ILE HB H 1.832 0.004 1 688 . 67 ILE HD1 H -0.077 0.008 1 689 . 67 ILE HG12 H 1.071 0.008 2 690 . 67 ILE HG13 H 0.723 0.01 2 691 . 67 ILE HG2 H 0.309 0.008 1 692 . 67 ILE H H 7.932 0.017 1 693 . 67 ILE N N 125.621 0.09 1 694 . 68 ASP CA C 50.6 0.323 1 695 . 68 ASP CB C 41.941 0 1 696 . 68 ASP HA H 5.08 0.004 1 697 . 68 ASP HB2 H 3.006 0.009 2 698 . 68 ASP HB3 H 2.645 0.008 2 699 . 68 ASP H H 8.784 0.015 1 700 . 68 ASP N N 129.042 0.083 1 701 . 69 PRO C C 177.505 0 1 702 . 69 PRO CA C 64.965 0.185 1 703 . 69 PRO CB C 32.725 0.151 1 704 . 69 PRO CD C 51.714 0.076 1 705 . 69 PRO CG C 27.465 0.068 1 706 . 69 PRO HA H 4.271 0.009 1 707 . 69 PRO HB2 H 2.096 0.008 2 708 . 69 PRO HB3 H 2.323 0.016 2 709 . 69 PRO HD2 H 4.253 0.016 2 710 . 69 PRO HD3 H 4.125 0.005 2 711 . 69 PRO HG2 H 2.212 0.009 2 712 . 69 PRO HG3 H 2.08 0.004 2 713 . 70 GLU C C 177.431 0 1 714 . 70 GLU CA C 57.676 0.314 1 715 . 70 GLU CB C 30.2 0.09 1 716 . 70 GLU CG C 36.561 0.113 1 717 . 70 GLU HA H 4.253 0.013 1 718 . 70 GLU HB2 H 2.158 0.014 2 719 . 70 GLU HB3 H 2.051 0.014 2 720 . 70 GLU HG2 H 2.461 0.012 1 721 . 70 GLU HG3 H 2.461 0.012 1 722 . 70 GLU H H 8.354 0.02 1 723 . 70 GLU N N 114.32 0.128 1 724 . 71 GLU C C 175.831 0 1 725 . 71 GLU CA C 57.227 0.339 1 726 . 71 GLU CB C 31.455 0.151 1 727 . 71 GLU CG C 37.338 0.059 1 728 . 71 GLU HA H 4.357 0.026 1 729 . 71 GLU HB2 H 2.002 0.008 2 730 . 71 GLU HB3 H 2.225 0.005 2 731 . 71 GLU HG2 H 2.353 0.013 2 732 . 71 GLU HG3 H 2.101 0.008 2 733 . 71 GLU H H 8.297 0.013 1 734 . 71 GLU N N 114.615 0.09 1 735 . 72 TYR C C 172.892 0 1 736 . 72 TYR CA C 57.26 0.372 1 737 . 72 TYR CB C 44.088 0.122 1 738 . 72 TYR HA H 4.518 0.012 1 739 . 72 TYR HB2 H 2.592 0.005 2 740 . 72 TYR HB3 H 2.233 0.008 2 741 . 72 TYR HD1 H 6.845 0.013 1 742 . 72 TYR HD2 H 6.845 0.013 1 743 . 72 TYR HE1 H 6.782 0.012 1 744 . 72 TYR HE2 H 6.782 0.012 1 745 . 72 TYR H H 7.44 0.018 1 746 . 72 TYR N N 118.151 0.062 1 747 . 73 ALA C C 174.457 0 1 748 . 73 ALA CA C 50.025 0.215 1 749 . 73 ALA CB C 21.984 0.233 1 750 . 73 ALA HA H 4.749 0.01 1 751 . 73 ALA HB H 1.296 0.005 1 752 . 73 ALA H H 8.862 0.016 1 753 . 73 ALA N N 124.562 0.07 1 754 . 74 GLU C C 173.779 0 1 755 . 74 GLU CA C 55.07 0.197 1 756 . 74 GLU CB C 32.528 0.145 1 757 . 74 GLU CG C 37.596 0.065 1 758 . 74 GLU HA H 5.732 0.006 1 759 . 74 GLU HB2 H 2.08 0.009 2 760 . 74 GLU HB3 H 1.756 0.008 2 761 . 74 GLU HG2 H 2.578 0.006 2 762 . 74 GLU HG3 H 2.197 0.007 2 763 . 74 GLU H H 8.311 0.008 1 764 . 74 GLU N N 125.518 0.087 1 765 . 75 VAL C C 174.829 0 1 766 . 75 VAL CA C 59.801 0.328 1 767 . 75 VAL CB C 37.397 0.124 1 768 . 75 VAL CG1 C 21.546 0.108 1 769 . 75 VAL CG2 C 24.066 0.124 1 770 . 75 VAL HA H 5.163 0.008 1 771 . 75 VAL HB H 1.657 0.014 1 772 . 75 VAL HG1 H 0.821 0.008 2 773 . 75 VAL HG2 H 0.85 0.007 2 774 . 75 VAL H H 8.811 0.017 1 775 . 75 VAL N N 123.044 0.046 1 776 . 76 TRP C C 174.856 0 1 777 . 76 TRP CA C 54.392 0.207 1 778 . 76 TRP CB C 33.679 0.25 1 779 . 76 TRP HA H 5.997 0.006 1 780 . 76 TRP HB2 H 3.314 0.006 1 781 . 76 TRP HB3 H 3.314 0.006 1 782 . 76 TRP HD1 H 7.104 0.011 1 783 . 76 TRP HE1 H 10.124 0 1 784 . 76 TRP HE3 H 7.654 0.005 1 785 . 76 TRP HH2 H 7.207 0.011 1 786 . 76 TRP H H 9.63 0.014 1 787 . 76 TRP HZ2 H 7.494 0.004 1 788 . 76 TRP HZ3 H 7.122 0.004 1 789 . 76 TRP N N 128.749 0.079 1 790 . 76 TRP NE1 N 129.702 0 1 791 . 77 VAL C C 175.818 0 1 792 . 77 VAL CA C 61.147 0.336 1 793 . 77 VAL CB C 34.712 0.089 1 794 . 77 VAL CG1 C 20.756 0.155 1 795 . 77 VAL CG2 C 21.05 0.094 1 796 . 77 VAL HA H 5.042 0.01 1 797 . 77 VAL HB H 1.845 0.008 1 798 . 77 VAL HG1 H 0.288 0.02 2 799 . 77 VAL HG2 H 0.968 0.009 2 800 . 77 VAL H H 9.063 0.009 1 801 . 77 VAL N N 121.561 0.052 1 802 . 78 GLY C C 169.705 0 1 803 . 78 GLY CA C 48.005 0.152 1 804 . 78 GLY HA2 H 4.755 0.006 2 805 . 78 GLY HA3 H 4.314 0.014 2 806 . 78 GLY H H 9.104 0.011 1 807 . 78 GLY N N 115.46 0.098 1 808 . 79 LEU C C 175.482 0 1 809 . 79 LEU CA C 53.175 0.323 1 810 . 79 LEU CB C 43.974 0.112 1 811 . 79 LEU CD1 C 23.519 0.095 1 812 . 79 LEU CD2 C 26.763 0.038 1 813 . 79 LEU CG C 26.756 0.031 1 814 . 79 LEU HA H 5.114 0.01 1 815 . 79 LEU HB2 H 1.846 0.016 2 816 . 79 LEU HB3 H 1.357 0.008 2 817 . 79 LEU HD1 H 0.818 0.007 2 818 . 79 LEU HD2 H 1.02 0.008 2 819 . 79 LEU HG H 1.711 0.004 1 820 . 79 LEU H H 8.697 0.009 1 821 . 79 LEU N N 118.87 0.11 1 822 . 80 VAL C C 176.429 0 1 823 . 80 VAL CA C 60.669 0.185 1 824 . 80 VAL CB C 34.028 0.098 1 825 . 80 VAL CG1 C 20.873 0.1 1 826 . 80 VAL CG2 C 19.666 0.054 1 827 . 80 VAL HA H 4.791 0.015 1 828 . 80 VAL HB H 1.848 0.003 1 829 . 80 VAL HG1 H 0.785 0.006 2 830 . 80 VAL HG2 H 0.797 0.01 2 831 . 80 VAL H H 8.801 0.017 1 832 . 80 VAL N N 117.673 0.075 1 833 . 81 ASN C C 177.144 0 1 834 . 81 ASN CA C 51.376 0.287 1 835 . 81 ASN CB C 39.214 0.211 1 836 . 81 ASN HA H 4.853 0.007 1 837 . 81 ASN HB2 H 3.488 0.005 2 838 . 81 ASN HB3 H 3.163 0.007 2 839 . 81 ASN HD21 H 7.594 0.008 2 840 . 81 ASN HD22 H 7.475 0.007 2 841 . 81 ASN H H 8.686 0.012 1 842 . 81 ASN N N 124.431 0.24 1 843 . 81 ASN ND2 N 112.665 0 1 844 . 82 GLU C C 176.518 0 1 845 . 82 GLU CA C 59.231 0.224 1 846 . 82 GLU CB C 29.325 0.122 1 847 . 82 GLU CG C 36.563 0.052 1 848 . 82 GLU HA H 4.155 0.012 1 849 . 82 GLU HB2 H 2.111 0.028 2 850 . 82 GLU HB3 H 2.039 0.003 2 851 . 82 GLU HG2 H 2.356 0.008 1 852 . 82 GLU HG3 H 2.356 0.008 1 853 . 82 GLU H H 8.838 0.012 1 854 . 82 GLU N N 117.236 0.076 1 855 . 83 GLN C C 174.26 0 1 856 . 83 GLN CA C 55.791 0.159 1 857 . 83 GLN CB C 28.104 0.237 1 858 . 83 GLN CG C 34.651 0.033 1 859 . 83 GLN HA H 4.443 0.005 1 860 . 83 GLN HB2 H 2.321 0.016 2 861 . 83 GLN HB3 H 1.932 0.01 2 862 . 83 GLN HE21 H 7.513 0.002 2 863 . 83 GLN HE22 H 6.78 0 2 864 . 83 GLN HG2 H 2.336 0.013 2 865 . 83 GLN HG3 H 2.263 0.005 2 866 . 83 GLN H H 7.881 0.016 1 867 . 83 GLN N N 118.387 0.079 1 868 . 83 GLN NE2 N 112.211 0.013 1 869 . 84 ASP C C 177.964 0 1 870 . 84 ASP CA C 56.387 0.18 1 871 . 84 ASP CB C 39.567 0.045 1 872 . 84 ASP HA H 4.149 0.008 1 873 . 84 ASP HB2 H 2.99 0.006 2 874 . 84 ASP HB3 H 2.768 0.011 2 875 . 84 ASP H H 8.192 0.015 1 876 . 84 ASP N N 114.833 0.11 1 877 . 85 GLU C C 175.36 0 1 878 . 85 GLU CA C 54.445 0.188 1 879 . 85 GLU CB C 31.443 0.16 1 880 . 85 GLU CG C 35.73 0.1 1 881 . 85 GLU HA H 4.478 0.008 1 882 . 85 GLU HB2 H 1.886 0.012 1 883 . 85 GLU HB3 H 1.886 0.012 1 884 . 85 GLU HG2 H 2.186 0.01 2 885 . 85 GLU HG3 H 2.069 0.002 2 886 . 85 GLU H H 7.645 0.009 1 887 . 85 GLU N N 117.784 0.122 1 888 . 86 MET C C 174.187 0 1 889 . 86 MET CA C 56.277 0.227 1 890 . 86 MET CB C 32.129 0.143 1 891 . 86 MET CE C 17.451 0.016 1 892 . 86 MET CG C 32.693 0 1 893 . 86 MET HA H 4.71 0.015 1 894 . 86 MET HB2 H 1.995 0.008 1 895 . 86 MET HB3 H 1.995 0.008 1 896 . 86 MET HE H 1.919 0.006 1 897 . 86 MET HG2 H 2.272 0.024 1 898 . 86 MET HG3 H 2.272 0.024 1 899 . 86 MET H H 9.118 0.014 1 900 . 86 MET N N 125.552 0.075 1 901 . 87 ASP C C 175.31 0 1 902 . 87 ASP CA C 54.176 0.209 1 903 . 87 ASP CB C 42.034 0.097 1 904 . 87 ASP HA H 4.643 0.002 1 905 . 87 ASP HB2 H 2.799 0.005 2 906 . 87 ASP HB3 H 2.44 0.01 2 907 . 87 ASP H H 8.562 0.016 1 908 . 87 ASP N N 127.608 0.043 1 909 . 88 ASP C C 173.863 0 1 910 . 88 ASP CA C 53.701 0.255 1 911 . 88 ASP CB C 42.028 0.171 1 912 . 88 ASP HA H 4.742 0.009 1 913 . 88 ASP HB2 H 2.289 0.012 2 914 . 88 ASP HB3 H 2.608 0.014 2 915 . 88 ASP H H 7.423 0.021 1 916 . 88 ASP N N 121.308 0.049 1 917 . 89 VAL C C 175.849 0 1 918 . 89 VAL CA C 62.955 0.287 1 919 . 89 VAL CB C 32.695 0.06 1 920 . 89 VAL CG1 C 22.015 0.097 1 921 . 89 VAL CG2 C 22.002 0.116 1 922 . 89 VAL HA H 3.989 0.008 1 923 . 89 VAL HB H 1.703 0.008 1 924 . 89 VAL HG1 H 0.638 0.011 2 925 . 89 VAL HG2 H 0.453 0.014 2 926 . 89 VAL H H 8.18 0.01 1 927 . 89 VAL N N 124.684 0.124 1 928 . 90 PHE C C 174.876 0 1 929 . 90 PHE CA C 59.636 0.219 1 930 . 90 PHE CB C 40.721 0.246 1 931 . 90 PHE HA H 4.711 0.011 1 932 . 90 PHE HB2 H 3.458 0.01 2 933 . 90 PHE HB3 H 3.035 0.011 2 934 . 90 PHE HD1 H 7.297 0.014 1 935 . 90 PHE HD2 H 7.297 0.014 1 936 . 90 PHE HE1 H 7.607 0.008 1 937 . 90 PHE HE2 H 7.607 0.008 1 938 . 90 PHE H H 9.523 0.011 1 939 . 90 PHE HZ H 7.353 0.009 1 940 . 90 PHE N N 127.789 0.079 1 941 . 91 ALA C C 174.06 0 1 942 . 91 ALA CA C 52.081 0.252 1 943 . 91 ALA CB C 24.059 0.126 1 944 . 91 ALA HA H 4.816 0.005 1 945 . 91 ALA HB H 0.902 0.009 1 946 . 91 ALA H H 8.025 0.012 1 947 . 91 ALA N N 117.806 0.052 1 948 . 92 LYS C C 173.446 0 1 949 . 92 LYS CA C 55.22 0.228 1 950 . 92 LYS CB C 36.398 0.082 1 951 . 92 LYS CD C 30.572 0.079 1 952 . 92 LYS CE C 41.749 0.267 1 953 . 92 LYS CG C 24.819 0 1 954 . 92 LYS HA H 5.132 0.009 1 955 . 92 LYS HB2 H 1.571 0.009 1 956 . 92 LYS HB3 H 1.571 0.009 1 957 . 92 LYS HD2 H 1.278 0.009 2 958 . 92 LYS HD3 H 1.152 0.031 2 959 . 92 LYS HE2 H 2.053 0.008 2 960 . 92 LYS HE3 H 1.028 0.037 2 961 . 92 LYS HG2 H 1.047 0.01 1 962 . 92 LYS HG3 H 1.047 0.01 1 963 . 92 LYS H H 7.973 0.021 1 964 . 92 LYS N N 118.684 0.341 1 965 . 93 PHE C C 174.38 0 1 966 . 93 PHE CA C 57.391 0.28 1 967 . 93 PHE CB C 43.203 0.232 1 968 . 93 PHE HA H 5.21 0.013 1 969 . 93 PHE HB2 H 3.059 0.01 2 970 . 93 PHE HB3 H 2.75 0.013 2 971 . 93 PHE HD1 H 7.027 0.011 1 972 . 93 PHE HD2 H 7.027 0.011 1 973 . 93 PHE HE1 H 6.865 0.003 1 974 . 93 PHE HE2 H 6.865 0.003 1 975 . 93 PHE H H 9.858 0.012 1 976 . 93 PHE HZ H 7 0.011 1 977 . 93 PHE N N 119.801 0.083 1 978 . 94 LEU C C 176.532 0 1 979 . 94 LEU CA C 53.333 0.194 1 980 . 94 LEU CB C 44.445 0.094 1 981 . 94 LEU CD1 C 24.816 0.026 1 982 . 94 LEU CD2 C 23.454 0.025 1 983 . 94 LEU CG C 25.359 0.182 1 984 . 94 LEU HA H 5.333 0.01 1 985 . 94 LEU HB2 H 0.781 0.019 2 986 . 94 LEU HB3 H 0.691 0.021 2 987 . 94 LEU HD1 H -0.698 0.008 2 988 . 94 LEU HD2 H -0.054 0.012 2 989 . 94 LEU HG H 0.146 0.008 1 990 . 94 LEU H H 8.811 0.013 1 991 . 94 LEU N N 120.456 0.11 1 992 . 95 ILE C C 175.652 0 1 993 . 95 ILE CA C 59.748 0.286 1 994 . 95 ILE CB C 42.275 0.135 1 995 . 95 ILE CD1 C 14.238 0.142 1 996 . 95 ILE CG1 C 27.384 0.124 1 997 . 95 ILE CG2 C 17.93 0.104 1 998 . 95 ILE HA H 4.761 0.01 1 999 . 95 ILE HB H 1.543 0.011 1 1000 . 95 ILE HD1 H 0.765 0.009 1 1001 . 95 ILE HG12 H 1.586 0.004 2 1002 . 95 ILE HG13 H 1.068 0.011 2 1003 . 95 ILE HG2 H 0.817 0.01 1 1004 . 95 ILE H H 9.31 0.011 1 1005 . 95 ILE N N 122.536 0.122 1 1006 . 96 SER C C 173.908 0 1 1007 . 96 SER CA C 59.154 0.343 1 1008 . 96 SER CB C 63.514 0.257 1 1009 . 96 SER HA H 3.812 0.009 1 1010 . 96 SER HB2 H 4.038 0.011 2 1011 . 96 SER HB3 H 3.768 0.002 2 1012 . 96 SER H H 9.046 0.009 1 1013 . 96 SER N N 123.85 0.118 1 1014 . 97 HIS C C 178.211 0 1 1015 . 97 HIS CA C 59.76 0.231 1 1016 . 97 HIS CB C 31.444 0.12 1 1017 . 97 HIS HA H 4.36 0.006 1 1018 . 97 HIS HB2 H 2.732 0.021 2 1019 . 97 HIS HB3 H 3.213 0.007 2 1020 . 97 HIS HD2 H 6.997 0.013 1 1021 . 97 HIS HE1 H 7.873 0.004 1 1022 . 97 HIS H H 7.77 0.017 1 1023 . 97 HIS N N 122.872 0.069 1 1024 . 98 ARG CA C 56.96 0.341 1 1025 . 98 ARG CB C 30.156 0.128 1 1026 . 98 ARG CD C 43.744 0 1 1027 . 98 ARG CG C 27.552 0.108 1 1028 . 98 ARG HA H 4.066 0.013 1 1029 . 98 ARG HB2 H 1.799 0.006 2 1030 . 98 ARG HB3 H 1.651 0.004 2 1031 . 98 ARG HD2 H 3.221 0.004 1 1032 . 98 ARG HE H 6.936 0.005 1 1033 . 98 ARG HG2 H 1.647 0.006 1 1034 . 98 ARG HG3 H 1.647 0.006 1 1035 . 98 ARG H H 8.488 0.011 1 1036 . 98 ARG N N 118.735 0.098 1 1037 . 99 GLU C C 177.024 0 1 1038 . 99 GLU CA C 58.264 0.101 1 1039 . 99 GLU CB C 31.688 0.218 1 1040 . 99 GLU CG C 36.646 0 1 1041 . 99 GLU HA H 3.94 0.011 1 1042 . 99 GLU HB2 H 1.991 0.016 1 1043 . 99 GLU HB3 H 1.991 0.016 1 1044 . 99 GLU HG2 H 2.235 0.013 1 1045 . 99 GLU HG3 H 2.235 0.013 1 1046 . 99 GLU H H 8.34 0.006 1 1047 . 99 GLU N N 124.887 0.222 1 1048 . 100 GLU C C 175.653 0 1 1049 . 100 GLU CA C 57.399 0.281 1 1050 . 100 GLU CB C 29.294 0.036 1 1051 . 100 GLU CG C 36.01 0 1 1052 . 100 GLU HA H 4.069 0.01 1 1053 . 100 GLU HB2 H 1.899 0.004 2 1054 . 100 GLU HB3 H 1.781 0.021 2 1055 . 100 GLU HG2 H 2.242 0.009 1 1056 . 100 GLU HG3 H 2.242 0.009 1 1057 . 100 GLU H H 8.272 0.007 1 1058 . 100 GLU N N 121.461 0.063 1 1059 . 101 ASP C C 175.128 0 1 1060 . 101 ASP CA C 55.031 0.279 1 1061 . 101 ASP CB C 40.114 0.058 1 1062 . 101 ASP HA H 4.284 0.007 1 1063 . 101 ASP HB2 H 2.751 0.014 2 1064 . 101 ASP HB3 H 2.609 0.002 2 1065 . 101 ASP H H 8.877 0.023 1 1066 . 101 ASP N N 123.192 0.093 1 1067 . 102 ARG C C 175.28 0 1 1068 . 102 ARG CA C 57.653 0.172 1 1069 . 102 ARG CB C 30.105 0.237 1 1070 . 102 ARG CD C 43.736 0.179 1 1071 . 102 ARG CG C 26.181 0.327 1 1072 . 102 ARG HA H 3.747 0.012 1 1073 . 102 ARG HB2 H 2.201 0.032 2 1074 . 102 ARG HB3 H 1.583 0.03 2 1075 . 102 ARG HD2 H 3.172 0.013 2 1076 . 102 ARG HD3 H 3.048 0.009 2 1077 . 102 ARG HE H 6.644 0.002 1 1078 . 102 ARG HG2 H 1.739 0.017 2 1079 . 102 ARG HG3 H 1.243 0.04 2 1080 . 102 ARG H H 7.21 0.02 1 1081 . 102 ARG N N 119.779 0.177 1 1082 . 103 GLU C C 173.296 0 1 1083 . 103 GLU CA C 54.395 0.293 1 1084 . 103 GLU CB C 33.909 0.13 1 1085 . 103 GLU CG C 36.437 0.094 1 1086 . 103 GLU HA H 4.669 0.014 1 1087 . 103 GLU HB2 H 1.919 0.022 1 1088 . 103 GLU HB3 H 1.919 0.022 1 1089 . 103 GLU HG2 H 2.202 0.024 1 1090 . 103 GLU HG3 H 2.202 0.024 1 1091 . 103 GLU H H 8.15 0.008 1 1092 . 103 GLU N N 125.962 0.042 1 1093 . 104 PHE C C 173.153 0 1 1094 . 104 PHE CA C 55.32 0.293 1 1095 . 104 PHE CB C 43.157 0.26 1 1096 . 104 PHE HA H 5.748 0.006 1 1097 . 104 PHE HB2 H 3.127 0.011 2 1098 . 104 PHE HB3 H 2.818 0.007 2 1099 . 104 PHE HD1 H 7.046 0.009 1 1100 . 104 PHE HD2 H 7.046 0.009 1 1101 . 104 PHE HE1 H 7.26 0.012 1 1102 . 104 PHE HE2 H 7.26 0.012 1 1103 . 104 PHE H H 7.999 0.011 1 1104 . 104 PHE HZ H 7.311 0.018 1 1105 . 104 PHE N N 117.881 0.12 1 1106 . 105 HIS C C 172.975 0 1 1107 . 105 HIS CA C 54.837 0.406 1 1108 . 105 HIS CB C 33.926 0.33 1 1109 . 105 HIS HA H 4.72 0.009 1 1110 . 105 HIS HB2 H 2.87 0.013 2 1111 . 105 HIS HB3 H 2.384 0.024 2 1112 . 105 HIS HD2 H 6.125 0.01 1 1113 . 105 HIS HE1 H 7.806 0.005 1 1114 . 105 HIS H H 9.12 0.013 1 1115 . 105 HIS N N 119.601 0.089 1 1116 . 106 VAL C C 173.201 0 1 1117 . 106 VAL CA C 59.643 0.291 1 1118 . 106 VAL CB C 34.807 0.107 1 1119 . 106 VAL CG1 C 19.365 0.173 1 1120 . 106 VAL CG2 C 20.548 0.096 1 1121 . 106 VAL HA H 4.99 0.006 1 1122 . 106 VAL HB H 1.567 0.011 1 1123 . 106 VAL HG1 H 0.176 0.015 2 1124 . 106 VAL HG2 H -0.35 0.01 2 1125 . 106 VAL H H 8.677 0.009 1 1126 . 106 VAL N N 120.73 0.101 1 1127 . 107 ILE C C 174.834 0 1 1128 . 107 ILE CA C 60.266 0.201 1 1129 . 107 ILE CB C 40.413 0.099 1 1130 . 107 ILE CD1 C 13.698 0.083 1 1131 . 107 ILE CG1 C 28.058 0.399 1 1132 . 107 ILE CG2 C 18.725 0.125 1 1133 . 107 ILE HA H 4.224 0.005 1 1134 . 107 ILE HB H 1.44 0.01 1 1135 . 107 ILE HD1 H 0.173 0.011 1 1136 . 107 ILE HG12 H 1.283 0.012 2 1137 . 107 ILE HG13 H 0.962 0.052 2 1138 . 107 ILE HG2 H 0.76 0.007 1 1139 . 107 ILE H H 8.431 0.013 1 1140 . 107 ILE N N 126.067 0.071 1 1141 . 108 TRP C C 175.923 0 1 1142 . 108 TRP CA C 56.427 0.239 1 1143 . 108 TRP CB C 31.629 0.18 1 1144 . 108 TRP HA H 4.825 0.009 1 1145 . 108 TRP HB2 H 3.345 0.008 2 1146 . 108 TRP HB3 H 2.984 0.011 2 1147 . 108 TRP HD1 H 7.213 0.013 1 1148 . 108 TRP HE1 H 9.966 0.008 1 1149 . 108 TRP HE3 H 7.707 0.007 1 1150 . 108 TRP HH2 H 6.748 0.009 1 1151 . 108 TRP H H 8.447 0.015 1 1152 . 108 TRP HZ2 H 7.196 0.005 1 1153 . 108 TRP HZ3 H 6.745 0.008 1 1154 . 108 TRP N N 128.531 0.074 1 1155 . 108 TRP NE1 N 131.239 0.053 1 1156 . 109 LYS C C 174.844 0 1 1157 . 109 LYS CA C 58.212 0.333 1 1158 . 109 LYS CB C 33.669 0.297 1 1159 . 109 LYS CD C 30.01 0.319 1 1160 . 109 LYS CE C 42.034 0.177 1 1161 . 109 LYS CG C 24.957 0 1 1162 . 109 LYS HA H 4.08 0.007 1 1163 . 109 LYS HB2 H 2.447 0.023 2 1164 . 109 LYS HB3 H 1.831 0.024 2 1165 . 109 LYS HD2 H 1.533 0.083 2 1166 . 109 LYS HD3 H 1.38 0.033 2 1167 . 109 LYS HE2 H 2.85 0.016 1 1168 . 109 LYS HE3 H 2.85 0.016 1 1169 . 109 LYS H H 8.151 0.015 1 1170 . 109 LYS N N 123.995 0.111 1 1171 . 110 LYS CA C 57.617 0.274 1 1172 . 110 LYS CB C 34.485 0.13 1 1173 . 110 LYS CD C 29.432 0.154 1 1174 . 110 LYS CE C 42.439 0 1 1175 . 110 LYS CG C 24.818 0 1 1176 . 110 LYS HA H 4.36 0.013 1 1177 . 110 LYS HB2 H 1.9 0.042 2 1178 . 110 LYS HB3 H 1.742 0.009 2 1179 . 110 LYS HD2 H 1.719 0.005 1 1180 . 110 LYS HD3 H 1.719 0.005 1 1181 . 110 LYS HE2 H 3.027 0.012 1 1182 . 110 LYS HE3 H 3.027 0.012 1 1183 . 110 LYS HG2 H 1.464 0.013 1 1184 . 110 LYS HG3 H 1.464 0.013 1 1185 . 110 LYS H H 7.95 0.016 1 1186 . 110 LYS N N 133.46 2.906 1 stop_ save_