data_6868 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of ydhR protein from Escherichia coli ; _BMRB_accession_number 6868 _BMRB_flat_file_name bmr6868.str _Entry_type original _Submission_date 2005-10-20 _Accession_date 2005-11-10 _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 Revington M. J. . 2 Shaw G. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 572 "13C chemical shifts" 427 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-17 original author . stop_ _Original_release_date 2006-04-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the Escherichia coli protein ydhR: a putative mono-oxygenase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16260765 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Revington M. . . 2 Semesi A. . . 3 Yee A. . . 4 Shaw G. S. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 14 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3115 _Page_last 3120 _Year 2005 _Details . loop_ _Keyword 'dimeric apha+beta barrel' homodimer SGC 'Structural Genomics' 'Structural Genomics Consortium' stop_ save_ ################################## # Molecular system description # ################################## save_system_ydhR _Saveframe_category molecular_system _Mol_system_name 'Protein ydhR precursor' _Abbreviation_common 'Protein ydhR precursor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Protein ydhR precursor, chain A' $ydhR 'Protein ydhR precursor, chain B' $ydhR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Protein ydhR precursor, chain A' 1 'Protein ydhR precursor, chain B' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ydhR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Protein ydhR precursor' _Abbreviation_common 'Protein ydhR precursor' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; MGTSHHHHHHSSGRENLYFQ GHMATLLQLHFAFNGPFGDA MAEQLKPLAESINQEPGFLW KVWTESEKNHEAGGIYLFTD EKSALAYLEKHTARLKNLGV EEVVAKVFDVNEPLSQINQA KLA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -21 MET 2 -20 GLY 3 -19 THR 4 -18 SER 5 -17 HIS 6 -16 HIS 7 -15 HIS 8 -14 HIS 9 -13 HIS 10 -12 HIS 11 -11 SER 12 -10 SER 13 -9 GLY 14 -8 ARG 15 -7 GLU 16 -6 ASN 17 -5 LEU 18 -4 TYR 19 -3 PHE 20 -2 GLN 21 -1 GLY 22 0 HIS 23 1 MET 24 2 ALA 25 3 THR 26 4 LEU 27 5 LEU 28 6 GLN 29 7 LEU 30 8 HIS 31 9 PHE 32 10 ALA 33 11 PHE 34 12 ASN 35 13 GLY 36 14 PRO 37 15 PHE 38 16 GLY 39 17 ASP 40 18 ALA 41 19 MET 42 20 ALA 43 21 GLU 44 22 GLN 45 23 LEU 46 24 LYS 47 25 PRO 48 26 LEU 49 27 ALA 50 28 GLU 51 29 SER 52 30 ILE 53 31 ASN 54 32 GLN 55 33 GLU 56 34 PRO 57 35 GLY 58 36 PHE 59 37 LEU 60 38 TRP 61 39 LYS 62 40 VAL 63 41 TRP 64 42 THR 65 43 GLU 66 44 SER 67 45 GLU 68 46 LYS 69 47 ASN 70 48 HIS 71 49 GLU 72 50 ALA 73 51 GLY 74 52 GLY 75 53 ILE 76 54 TYR 77 55 LEU 78 56 PHE 79 57 THR 80 58 ASP 81 59 GLU 82 60 LYS 83 61 SER 84 62 ALA 85 63 LEU 86 64 ALA 87 65 TYR 88 66 LEU 89 67 GLU 90 68 LYS 91 69 HIS 92 70 THR 93 71 ALA 94 72 ARG 95 73 LEU 96 74 LYS 97 75 ASN 98 76 LEU 99 77 GLY 100 78 VAL 101 79 GLU 102 80 GLU 103 81 VAL 104 82 VAL 105 83 ALA 106 84 LYS 107 85 VAL 108 86 PHE 109 87 ASP 110 88 VAL 111 89 ASN 112 90 GLU 113 91 PRO 114 92 LEU 115 93 SER 116 94 GLN 117 95 ILE 118 96 ASN 119 97 GLN 120 98 ALA 121 99 LYS 122 100 LEU 123 101 ALA 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 1WD6 "Crystal Structure Of Jw1657 From Escherichia Coli" 81.30 123 99.00 99.00 4.95e-64 PDB 2ASY "Solution Structure Of Ydhr Protein From Escherichia Coli" 100.00 123 100.00 100.00 3.34e-84 PDB 2HIQ "Crystal Structure Of Jw1657 From Escherichia Coli" 81.30 113 100.00 100.00 2.86e-65 DBJ BAB35797 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 82.11 101 98.02 99.01 2.17e-64 DBJ BAE76495 "hypothetical protein [Escherichia coli str. K-12 substr. W3110]" 82.11 101 100.00 100.00 3.81e-66 DBJ BAG77313 "conserved hypothetical protein [Escherichia coli SE11]" 82.11 101 100.00 100.00 3.81e-66 DBJ BAI25642 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 82.11 101 100.00 100.00 3.81e-66 DBJ BAI30616 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 82.11 101 100.00 100.00 3.81e-66 EMBL CAP76164 "Protein ydhR [Escherichia coli LF82]" 82.11 101 97.03 98.02 5.03e-64 EMBL CAQ32143 "predicted mono-oxygenase, subunit of predicted monooxygenase [Escherichia coli BL21(DE3)]" 82.11 101 98.02 99.01 3.68e-65 EMBL CAQ98575 "conserved hypothetical protein [Escherichia coli IAI1]" 82.11 101 100.00 100.00 3.81e-66 EMBL CAR03026 "conserved hypothetical protein [Escherichia coli S88]" 82.11 101 98.02 99.01 1.44e-64 EMBL CAR13152 "conserved hypothetical protein [Escherichia coli UMN026]" 82.11 101 98.02 99.01 7.15e-65 GB AAB47943 "hypothetical protein [Escherichia coli str. K-12 substr. MG1655]" 82.11 101 100.00 100.00 3.81e-66 GB AAC74737 "putative monooxygenase [Escherichia coli str. K-12 substr. MG1655]" 82.11 101 100.00 100.00 3.81e-66 GB AAG56654 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 82.11 101 98.02 99.01 2.17e-64 GB AAN43273 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 82.11 101 100.00 100.00 3.81e-66 GB AAP17161 "hypothetical protein S1827 [Shigella flexneri 2a str. 2457T]" 82.11 101 100.00 100.00 3.81e-66 REF NP_288101 "hypothetical protein Z2694 [Escherichia coli O157:H7 str. EDL933]" 82.11 101 98.02 99.01 2.17e-64 REF NP_310401 "hypothetical protein ECs2374 [Escherichia coli O157:H7 str. Sakai]" 82.11 101 98.02 99.01 2.17e-64 REF NP_416182 "putative monooxygenase [Escherichia coli str. K-12 substr. MG1655]" 82.11 101 100.00 100.00 3.81e-66 REF NP_707566 "monooxygenase [Shigella flexneri 2a str. 301]" 82.11 101 100.00 100.00 3.81e-66 REF NP_837352 "hypothetical protein S1827 [Shigella flexneri 2a str. 2457T]" 82.11 101 100.00 100.00 3.81e-66 SP P0ACX3 "RecName: Full=Putative monooxygenase YdhR [Escherichia coli K-12]" 82.11 101 100.00 100.00 3.81e-66 SP P0ACX4 "RecName: Full=Putative monooxygenase YdhR [Shigella flexneri]" 82.11 101 100.00 100.00 3.81e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ydhR 'E. coli' 562 Eubacteria . Escherichia coli 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 $ydhR 'recombinant technology' 'E. coli' Escherichia coli . . 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 $ydhR 0.5 mM '[U-15N; U-13C]' MES 25 mM . NaCl 450 mM . 'Sodium Azide' 0.01 % . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ydhR 0.5 mM '[U-15N; U-13C]' MES 25 mM . NaCl 450 mM . 'Sodium Azide' 0.01 % . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task collection stop_ _Details 'Varian Inc.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task processing stop_ _Details ; Frank Delaglio Stephan Grzesiek, Guang Zhu, Geerten W. Vuister, John Pfeifer, and Ad Bax. ; save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Task 'data analysis' stop_ _Details 'Bruce Johnson' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.032.3 loop_ _Task refinement stop_ _Details 'Guntert, P., Mumenthaler, C. and Wuthrich, K.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' stop_ _Details ; A.T.Brunger, P.D.Adams, G.M.Clore, W.L.Delano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-aliphatic_region-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-aliphatic region-separated NOESY' _Sample_label . save_ save_3D_13C-aromatic_region-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-aromatic region-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-aliphatic region-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-aromatic region-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 'ionic strength' 450 . mM pH 6.5 . pH pressure 1 . atm temperature 303 . K 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.25144952 DSS H 1 'methyl protons' ppm 0.0 internal direct cylindrical internal parallel 1.00 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.10132905 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Protein ydhR precursor, chain A' _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 . 23 MET CA C 55.308 0.060 1 2 . 23 MET HA H 4.829 0.030 1 3 . 23 MET CB C 34.151 0.060 1 4 . 23 MET HB2 H 2.420 0.030 1 5 . 23 MET HB3 H 2.530 0.030 1 6 . 23 MET CG C 32.583 0.060 1 7 . 23 MET HG2 H 2.680 0.030 1 8 . 23 MET HG3 H 2.750 0.030 1 9 . 23 MET C C 174.848 0.060 1 10 . 24 ALA N N 124.398 0.50 1 11 . 24 ALA H H 8.323 0.030 1 12 . 24 ALA CA C 53.450 0.060 1 13 . 24 ALA HA H 4.409 0.030 1 14 . 24 ALA CB C 18.470 0.060 1 15 . 24 ALA HB H 1.340 0.030 1 16 . 24 ALA C C 176.159 0.060 1 17 . 25 THR N N 116.798 0.50 1 18 . 25 THR H H 8.328 0.030 1 19 . 25 THR CA C 62.069 0.060 1 20 . 25 THR HA H 4.940 0.030 1 21 . 25 THR CB C 72.600 0.060 1 22 . 25 THR HB H 3.362 0.030 1 23 . 25 THR CG2 C 22.471 0.060 1 24 . 25 THR HG2 H 1.080 0.030 1 25 . 25 THR C C 171.171 0.060 1 26 . 26 LEU N N 129.992 0.50 1 27 . 26 LEU H H 9.409 0.030 1 28 . 26 LEU CA C 53.000 0.060 1 29 . 26 LEU HA H 5.532 0.030 1 30 . 26 LEU CB C 46.424 0.060 1 31 . 26 LEU HB2 H 1.293 0.030 1 32 . 26 LEU HB3 H 1.670 0.030 1 33 . 26 LEU CG C 26.070 0.060 1 34 . 26 LEU HG H 0.979 0.030 1 35 . 26 LEU CD1 C 26.310 0.060 1 36 . 26 LEU HD1 H 0.629 0.030 1 37 . 26 LEU CD2 C 26.310 0.060 1 38 . 26 LEU HD2 H 0.866 0.030 1 39 . 26 LEU C C 174.885 0.060 1 40 . 27 LEU N N 126.255 0.50 1 41 . 27 LEU H H 9.378 0.030 1 42 . 27 LEU CA C 53.250 0.060 1 43 . 27 LEU HA H 5.330 0.030 1 44 . 27 LEU CB C 45.903 0.060 1 45 . 27 LEU HB2 H 1.526 0.030 1 46 . 27 LEU HB3 H 1.876 0.030 1 47 . 27 LEU CG C 27.733 0.060 1 48 . 27 LEU HG H 1.620 0.030 1 49 . 27 LEU CD1 C 25.817 0.060 1 50 . 27 LEU HD1 H 0.865 0.030 1 51 . 27 LEU CD2 C 25.818 0.060 1 52 . 27 LEU HD2 H 0.698 0.030 1 53 . 27 LEU C C 173.747 0.060 1 54 . 28 GLN N N 127.355 0.50 1 55 . 28 GLN H H 9.150 0.030 1 56 . 28 GLN CA C 53.740 0.060 1 57 . 28 GLN HA H 5.305 0.030 1 58 . 28 GLN CB C 32.676 0.060 1 59 . 28 GLN HB2 H 2.165 0.030 1 60 . 28 GLN HB3 H 2.057 0.030 1 61 . 28 GLN CG C 33.666 0.060 1 62 . 28 GLN HG2 H 2.259 0.030 1 63 . 28 GLN HG3 H 2.393 0.030 1 64 . 28 GLN NE2 N 111.880 0.50 1 65 . 28 GLN HE21 H 8.420 0.030 1 66 . 28 GLN HE22 H 5.980 0.030 1 67 . 28 GLN C C 173.636 0.060 1 68 . 29 LEU N N 126.470 0.50 1 69 . 29 LEU H H 9.014 0.030 1 70 . 29 LEU CA C 54.852 0.060 1 71 . 29 LEU HA H 5.880 0.030 1 72 . 29 LEU CB C 47.392 0.060 1 73 . 29 LEU HB2 H 1.998 0.030 1 74 . 29 LEU HB3 H 1.876 0.030 1 75 . 29 LEU CG C 28.945 0.060 1 76 . 29 LEU HG H 1.888 0.030 1 77 . 29 LEU CD1 C 23.368 0.060 1 78 . 29 LEU HD1 H 1.116 0.030 1 79 . 29 LEU CD2 C 26.800 0.060 1 80 . 29 LEU HD2 H 1.126 0.030 1 81 . 29 LEU C C 176.915 0.060 1 82 . 30 HIS N N 118.039 0.50 1 83 . 30 HIS H H 8.918 0.030 1 84 . 30 HIS CA C 57.661 0.060 1 85 . 30 HIS HA H 5.150 0.030 1 86 . 30 HIS CB C 33.795 0.060 1 87 . 30 HIS HB2 H 3.357 0.030 1 88 . 30 HIS HB3 H 3.010 0.030 1 89 . 30 HIS CD2 C 118.524 0.060 1 90 . 30 HIS HD2 H 6.941 0.030 1 91 . 30 HIS CE1 C 138.604 0.060 1 92 . 30 HIS HE1 H 7.789 0.030 1 93 . 30 HIS C C 172.829 0.060 1 94 . 31 PHE N N 114.469 0.50 1 95 . 31 PHE H H 8.666 0.030 1 96 . 31 PHE CA C 55.210 0.060 1 97 . 31 PHE HA H 5.761 0.030 1 98 . 31 PHE CB C 41.004 0.060 1 99 . 31 PHE HB2 H 3.372 0.030 1 100 . 31 PHE HB3 H 3.611 0.030 1 101 . 31 PHE CD1 C 133.804 0.060 3 102 . 31 PHE HD1 H 7.077 0.030 3 103 . 31 PHE HE1 H 6.845 0.030 3 104 . 31 PHE C C 174.682 0.060 1 105 . 32 ALA N N 122.800 0.50 1 106 . 32 ALA H H 9.018 0.030 1 107 . 32 ALA CA C 52.760 0.060 1 108 . 32 ALA HA H 5.067 0.030 1 109 . 32 ALA CB C 19.440 0.060 1 110 . 32 ALA HB H 1.789 0.030 1 111 . 32 ALA C C 178.328 0.060 1 112 . 33 PHE N N 123.733 0.50 1 113 . 33 PHE H H 8.772 0.030 1 114 . 33 PHE CA C 60.110 0.060 1 115 . 33 PHE HA H 3.343 0.030 1 116 . 33 PHE CB C 41.001 0.060 1 117 . 33 PHE HB2 H 2.730 0.030 1 118 . 33 PHE HB3 H 2.953 0.030 1 119 . 33 PHE CD1 C 133.804 0.060 1 120 . 33 PHE HD1 H 7.069 0.030 1 121 . 33 PHE C C 174.565 0.060 1 122 . 34 ASN N N 121.405 0.50 1 123 . 34 ASN H H 8.244 0.030 1 124 . 34 ASN CA C 53.850 0.060 1 125 . 34 ASN HA H 4.970 0.030 1 126 . 34 ASN CB C 39.948 0.060 1 127 . 34 ASN HB2 H 2.912 0.030 1 128 . 34 ASN HB3 H 2.656 0.030 1 129 . 34 ASN ND2 N 112.960 0.50 1 130 . 34 ASN HD21 H 7.600 0.030 1 131 . 34 ASN HD22 H 6.950 0.030 1 132 . 34 ASN C C 174.669 0.060 1 133 . 35 GLY N N 106.434 0.50 1 134 . 35 GLY H H 5.270 0.030 1 135 . 35 GLY CA C 45.400 0.060 1 136 . 35 GLY HA2 H 4.120 0.030 1 137 . 35 GLY HA3 H 3.943 0.030 1 138 . 36 PRO CA C 62.069 0.060 1 139 . 36 PRO HA H 4.493 0.030 1 140 . 36 PRO CB C 35.362 0.060 1 141 . 36 PRO HB2 H 2.448 0.030 1 142 . 36 PRO HB3 H 2.046 0.030 1 143 . 36 PRO CG C 26.798 0.060 1 144 . 36 PRO HG2 H 1.551 0.030 1 145 . 36 PRO HG3 H 1.888 0.030 1 146 . 36 PRO CD C 49.822 0.060 1 147 . 36 PRO HD2 H 3.747 0.030 1 148 . 36 PRO HD3 H 3.700 0.030 1 149 . 36 PRO C C 173.040 0.060 1 150 . 37 PHE N N 114.697 0.50 1 151 . 37 PHE H H 8.369 0.030 1 152 . 37 PHE CA C 58.150 0.060 1 153 . 37 PHE HA H 4.491 0.030 1 154 . 37 PHE CB C 43.450 0.060 1 155 . 37 PHE HB2 H 4.142 0.030 1 156 . 37 PHE HB3 H 2.168 0.030 1 157 . 37 PHE CD1 C 133.004 0.060 3 158 . 37 PHE HD1 H 7.710 0.030 3 159 . 37 PHE CE1 C 131.404 0.060 3 160 . 37 PHE HE1 H 7.463 0.030 3 161 . 37 PHE C C 177.810 0.060 1 162 . 38 GLY N N 114.056 0.50 1 163 . 38 GLY H H 11.215 0.030 1 164 . 38 GLY CA C 46.887 0.060 1 165 . 38 GLY HA2 H 3.622 0.030 1 166 . 38 GLY HA3 H 4.120 0.030 1 167 . 38 GLY C C 177.207 0.060 1 168 . 39 ASP N N 128.013 0.50 1 169 . 39 ASP H H 9.123 0.030 1 170 . 39 ASP CA C 57.660 0.060 1 171 . 39 ASP HA H 4.449 0.030 1 172 . 39 ASP CB C 40.024 0.060 1 173 . 39 ASP HB2 H 2.870 0.030 1 174 . 39 ASP HB3 H 2.719 0.030 1 175 . 39 ASP C C 178.323 0.060 1 176 . 40 ALA N N 122.228 0.50 1 177 . 40 ALA H H 8.226 0.030 1 178 . 40 ALA CA C 54.720 0.060 1 179 . 40 ALA HA H 4.394 0.030 1 180 . 40 ALA CB C 18.959 0.060 1 181 . 40 ALA HB H 1.665 0.030 1 182 . 40 ALA C C 180.269 0.060 1 183 . 41 MET N N 121.118 0.50 1 184 . 41 MET H H 6.929 0.030 1 185 . 41 MET CA C 59.127 0.060 1 186 . 41 MET HA H 3.768 0.030 1 187 . 41 MET CB C 33.656 0.060 1 188 . 41 MET HB2 H 2.183 0.030 1 189 . 41 MET HB3 H 2.272 0.030 1 190 . 41 MET CG C 34.158 0.060 1 191 . 41 MET HG2 H 2.600 0.030 1 192 . 41 MET HG3 H 2.477 0.030 1 193 . 41 MET C C 177.427 0.060 1 194 . 42 ALA N N 119.798 0.50 1 195 . 42 ALA H H 7.940 0.030 1 196 . 42 ALA CA C 54.230 0.060 1 197 . 42 ALA HA H 3.728 0.030 1 198 . 42 ALA CB C 17.970 0.060 1 199 . 42 ALA HB H 1.533 0.030 1 200 . 42 ALA C C 178.440 0.060 1 201 . 43 GLU N N 114.803 0.50 1 202 . 43 GLU H H 7.670 0.030 1 203 . 43 GLU CA C 59.170 0.060 1 204 . 43 GLU HA H 4.090 0.030 1 205 . 43 GLU CB C 30.220 0.060 1 206 . 43 GLU HB2 H 1.942 0.030 1 207 . 43 GLU HB3 H 2.163 0.030 1 208 . 43 GLU CG C 30.220 0.060 1 209 . 43 GLU HG2 H 1.948 0.030 1 210 . 43 GLU HG3 H 2.171 0.030 1 211 . 43 GLU C C 178.600 0.060 1 212 . 44 GLN N N 116.288 0.50 1 213 . 44 GLN H H 7.813 0.030 1 214 . 44 GLN CA C 59.130 0.060 1 215 . 44 GLN HA H 4.242 0.030 1 216 . 44 GLN CB C 30.220 0.060 1 217 . 44 GLN HB2 H 2.011 0.030 1 218 . 44 GLN HB3 H 2.121 0.030 1 219 . 44 GLN CG C 34.545 0.060 1 220 . 44 GLN HG2 H 2.152 0.030 1 221 . 44 GLN HG3 H 2.214 0.030 1 222 . 44 GLN NE2 N 111.880 0.50 1 223 . 44 GLN HE21 H 7.500 0.030 1 224 . 44 GLN HE22 H 6.860 0.030 1 225 . 44 GLN C C 178.270 0.060 1 226 . 45 LEU N N 114.100 0.50 1 227 . 45 LEU H H 8.367 0.030 1 228 . 45 LEU CA C 54.725 0.060 1 229 . 45 LEU HA H 4.824 0.030 1 230 . 45 LEU CB C 40.514 0.060 1 231 . 45 LEU HB2 H 1.836 0.030 1 232 . 45 LEU HB3 H 1.683 0.030 1 233 . 45 LEU CG C 27.138 0.060 1 234 . 45 LEU HG H 1.663 0.030 1 235 . 45 LEU CD1 C 22.878 0.060 1 236 . 45 LEU HD1 H 1.056 0.030 1 237 . 45 LEU CD2 C 20.919 0.060 1 238 . 45 LEU HD2 H 0.728 0.030 1 239 . 45 LEU C C 176.447 0.060 1 240 . 46 LYS N N 122.768 0.50 1 241 . 46 LYS H H 7.120 0.030 1 242 . 46 LYS CA C 62.069 0.060 1 243 . 46 LYS HA H 3.865 0.030 1 244 . 46 LYS CB C 28.750 0.060 1 245 . 46 LYS HB2 H 1.912 0.030 1 246 . 46 LYS HB3 H 2.196 0.030 1 247 . 46 LYS CG C 25.818 0.060 1 248 . 46 LYS HG2 H 1.684 0.030 1 249 . 46 LYS HG3 H 1.232 0.030 1 250 . 46 LYS CD C 29.738 0.060 1 251 . 46 LYS HD2 H 1.225 0.030 1 252 . 46 LYS HD3 H 1.730 0.030 1 253 . 46 LYS CE C 37.575 0.060 1 254 . 46 LYS HE2 H 3.015 0.030 1 255 . 46 LYS HE3 H 2.941 0.030 1 256 . 47 PRO CA C 65.988 0.060 1 257 . 47 PRO HA H 4.502 0.030 1 258 . 47 PRO CB C 31.198 0.060 1 259 . 47 PRO HB2 H 2.464 0.030 1 260 . 47 PRO HB3 H 2.376 0.030 1 261 . 47 PRO CG C 29.737 0.060 1 262 . 47 PRO HG2 H 2.157 0.030 1 263 . 47 PRO HG3 H 2.015 0.030 1 264 . 47 PRO CD C 50.300 0.060 1 265 . 47 PRO HD3 H 3.704 0.030 1 266 . 47 PRO C C 178.491 0.060 1 267 . 48 LEU N N 120.203 0.50 1 268 . 48 LEU H H 7.263 0.030 1 269 . 48 LEU CA C 58.300 0.060 1 270 . 48 LEU HA H 4.385 0.030 1 271 . 48 LEU CB C 41.490 0.060 1 272 . 48 LEU HB2 H 1.952 0.030 1 273 . 48 LEU HB3 H 2.343 0.030 1 274 . 48 LEU CG C 28.267 0.060 1 275 . 48 LEU HG H 1.372 0.030 1 276 . 48 LEU CD1 C 26.310 0.060 1 277 . 48 LEU HD1 H 1.245 0.030 1 278 . 48 LEU CD2 C 22.883 0.060 1 279 . 48 LEU HD2 H 1.088 0.030 1 280 . 48 LEU C C 179.699 0.060 1 281 . 49 ALA N N 123.260 0.50 1 282 . 49 ALA H H 8.563 0.030 1 283 . 49 ALA CA C 56.191 0.060 1 284 . 49 ALA HA H 4.643 0.030 1 285 . 49 ALA CB C 18.959 0.060 1 286 . 49 ALA HB H 1.661 0.030 1 287 . 49 ALA C C 180.539 0.060 1 288 . 50 GLU N N 117.349 0.50 1 289 . 50 GLU H H 8.656 0.030 1 290 . 50 GLU CA C 60.100 0.060 1 291 . 50 GLU HA H 3.931 0.030 1 292 . 50 GLU CB C 29.247 0.060 1 293 . 50 GLU HB2 H 2.089 0.030 1 294 . 50 GLU HB3 H 2.174 0.030 1 295 . 50 GLU CG C 37.432 0.060 1 296 . 50 GLU HG2 H 2.133 0.030 1 297 . 50 GLU HG3 H 2.521 0.030 1 298 . 50 GLU C C 179.573 0.060 1 299 . 51 SER N N 114.703 0.50 1 300 . 51 SER H H 7.815 0.030 1 301 . 51 SER CA C 62.069 0.060 1 302 . 51 SER HA H 4.165 0.030 1 303 . 51 SER CB C 63.539 0.060 1 304 . 51 SER HB2 H 4.198 0.030 1 305 . 51 SER HB3 H 4.357 0.030 1 306 . 51 SER C C 177.799 0.060 1 307 . 52 ILE N N 126.923 0.50 1 308 . 52 ILE H H 8.167 0.030 1 309 . 52 ILE CA C 65.000 0.060 1 310 . 52 ILE HA H 3.770 0.030 1 311 . 52 ILE CB C 38.060 0.060 1 312 . 52 ILE HB H 1.779 0.030 1 313 . 52 ILE CG1 C 30.227 0.060 1 314 . 52 ILE HG12 H 1.090 0.030 1 315 . 52 ILE HG13 H 2.123 0.030 1 316 . 52 ILE CD1 C 17.489 0.060 1 317 . 52 ILE HD1 H -0.147 0.030 1 318 . 52 ILE CG2 C 15.530 0.060 1 319 . 52 ILE HG2 H 0.761 0.030 1 320 . 52 ILE C C 175.916 0.060 1 321 . 53 ASN N N 111.428 0.50 1 322 . 53 ASN H H 6.610 0.030 1 323 . 53 ASN CA C 55.210 0.060 1 324 . 53 ASN HA H 4.627 0.030 1 325 . 53 ASN CB C 38.962 0.060 1 326 . 53 ASN HB2 H 3.045 0.030 1 327 . 53 ASN HB3 H 2.949 0.030 1 328 . 53 ASN ND2 N 111.884 0.50 1 329 . 53 ASN HD21 H 7.844 0.030 1 330 . 53 ASN HD22 H 7.300 0.030 1 331 . 53 ASN C C 176.946 0.060 1 332 . 54 GLN N N 115.200 0.50 1 333 . 54 GLN H H 7.336 0.030 1 334 . 54 GLN CA C 55.210 0.060 1 335 . 54 GLN HA H 4.570 0.030 1 336 . 54 GLN CB C 29.248 0.060 1 337 . 54 GLN HB2 H 2.108 0.030 1 338 . 54 GLN HB3 H 2.507 0.030 1 339 . 54 GLN CG C 34.600 0.060 1 340 . 54 GLN HG3 H 2.500 0.030 1 341 . 54 GLN NE2 N 110.804 0.50 1 342 . 54 GLN HE21 H 7.490 0.030 1 343 . 54 GLN HE22 H 6.850 0.030 1 344 . 54 GLN C C 176.726 0.060 1 345 . 55 GLU N N 122.215 0.50 1 346 . 55 GLU H H 7.730 0.030 1 347 . 55 GLU CA C 62.559 0.060 1 348 . 55 GLU HA H 4.030 0.030 1 349 . 55 GLU CB C 27.777 0.060 1 350 . 55 GLU HB2 H 2.357 0.030 1 351 . 55 GLU HB3 H 2.177 0.030 1 352 . 56 PRO CA C 63.944 0.060 1 353 . 56 PRO HA H 4.517 0.030 1 354 . 56 PRO CB C 32.423 0.060 1 355 . 56 PRO HB2 H 2.448 0.030 1 356 . 56 PRO HB3 H 2.152 0.030 1 357 . 56 PRO CG C 28.267 0.060 1 358 . 56 PRO HG2 H 2.153 0.030 1 359 . 56 PRO HG3 H 2.353 0.030 1 360 . 56 PRO CD C 51.290 0.060 1 361 . 56 PRO HD2 H 4.133 0.030 1 362 . 56 PRO HD3 H 4.027 0.030 1 363 . 56 PRO C C 178.022 0.060 1 364 . 57 GLY N N 110.850 0.50 1 365 . 57 GLY H H 8.805 0.030 1 366 . 57 GLY CA C 46.959 0.060 1 367 . 57 GLY HA2 H 4.114 0.030 1 368 . 57 GLY HA3 H 4.026 0.030 1 369 . 57 GLY C C 173.433 0.060 1 370 . 58 PHE N N 120.470 0.50 1 371 . 58 PHE H H 7.612 0.030 1 372 . 58 PHE CA C 60.652 0.060 1 373 . 58 PHE HA H 4.600 0.030 1 374 . 58 PHE CB C 41.910 0.060 1 375 . 58 PHE HB2 H 2.840 0.030 1 376 . 58 PHE HB3 H 2.935 0.030 1 377 . 58 PHE CD1 C 130.604 0.060 3 378 . 58 PHE HD1 H 6.547 0.030 3 379 . 58 PHE CE1 C 131.404 0.060 3 380 . 58 PHE HE1 H 7.200 0.030 3 381 . 58 PHE C C 174.988 0.060 1 382 . 59 LEU N N 126.953 0.50 1 383 . 59 LEU H H 7.514 0.030 1 384 . 59 LEU CA C 56.190 0.060 1 385 . 59 LEU HA H 4.310 0.030 1 386 . 59 LEU CB C 43.450 0.060 1 387 . 59 LEU HB2 H 1.540 0.030 1 388 . 59 LEU HB3 H 1.405 0.030 1 389 . 59 LEU CG C 25.820 0.060 1 390 . 59 LEU HG H 1.295 0.030 1 391 . 59 LEU CD1 C 22.883 0.060 1 392 . 59 LEU HD1 H 0.742 0.030 1 393 . 59 LEU CD2 C 24.830 0.060 1 394 . 59 LEU HD2 H 0.497 0.030 1 395 . 59 LEU C C 175.208 0.060 1 396 . 60 TRP N N 108.999 0.50 1 397 . 60 TRP H H 6.041 0.030 1 398 . 60 TRP CA C 57.542 0.060 1 399 . 60 TRP HA H 4.724 0.030 1 400 . 60 TRP CB C 31.694 0.060 1 401 . 60 TRP HB2 H 2.790 0.030 1 402 . 60 TRP HB3 H 3.555 0.030 1 403 . 60 TRP CD1 C 128.051 0.060 1 404 . 60 TRP HD1 H 6.680 0.030 1 405 . 60 TRP NE1 N 131.330 0.50 1 406 . 60 TRP HE1 H 10.118 0.030 1 407 . 60 TRP CZ2 C 113.005 0.060 1 408 . 60 TRP HZ2 H 7.476 0.030 1 409 . 60 TRP CH2 C 124.204 0.060 1 410 . 60 TRP HH2 H 8.219 0.030 1 411 . 60 TRP CZ3 C 122.604 0.060 1 412 . 60 TRP HZ3 H 7.257 0.030 1 413 . 60 TRP CE3 C 122.600 0.060 1 414 . 60 TRP HE3 H 7.060 0.030 1 415 . 60 TRP C C 175.132 0.060 1 416 . 61 LYS N N 117.368 0.50 1 417 . 61 LYS H H 8.060 0.030 1 418 . 61 LYS CA C 56.190 0.060 1 419 . 61 LYS HA H 3.729 0.030 1 420 . 61 LYS CB C 40.024 0.060 1 421 . 61 LYS HB2 H 2.371 0.030 1 422 . 61 LYS HB3 H 2.170 0.030 1 423 . 61 LYS CG C 24.348 0.060 1 424 . 61 LYS HG2 H 2.034 0.030 1 425 . 61 LYS HD2 H 1.977 0.030 1 426 . 61 LYS HD3 H 1.558 0.030 1 427 . 61 LYS HE2 H 3.547 0.030 1 428 . 61 LYS HE3 H 3.494 0.030 1 429 . 61 LYS C C 175.197 0.060 1 430 . 62 VAL N N 122.811 0.50 1 431 . 62 VAL H H 9.235 0.030 1 432 . 62 VAL CA C 61.579 0.060 1 433 . 62 VAL HA H 4.316 0.030 1 434 . 62 VAL CB C 34.146 0.060 1 435 . 62 VAL HB H 2.030 0.030 1 436 . 62 VAL CG2 C 22.859 0.060 1 437 . 62 VAL HG2 H 1.090 0.030 1 438 . 62 VAL CG1 C 23.368 0.060 1 439 . 62 VAL HG1 H 0.859 0.030 1 440 . 62 VAL C C 175.854 0.060 1 441 . 63 TRP N N 129.735 0.50 1 442 . 63 TRP H H 8.691 0.030 1 443 . 63 TRP CA C 57.660 0.060 1 444 . 63 TRP HA H 4.790 0.030 1 445 . 63 TRP CB C 28.950 0.060 1 446 . 63 TRP HB2 H 3.419 0.030 1 447 . 63 TRP HB3 H 3.270 0.030 1 448 . 63 TRP CD1 C 127.230 0.060 1 449 . 63 TRP HD1 H 7.176 0.030 1 450 . 63 TRP NE1 N 123.770 0.50 1 451 . 63 TRP HE1 H 9.669 0.030 1 452 . 63 TRP CZ2 C 113.004 0.060 1 453 . 63 TRP HZ2 H 6.887 0.030 1 454 . 63 TRP CZ3 C 122.600 0.060 1 455 . 63 TRP HZ3 H 6.699 0.030 1 456 . 63 TRP C C 175.066 0.060 1 457 . 64 THR N N 115.410 0.50 1 458 . 64 THR H H 8.140 0.030 1 459 . 64 THR CA C 59.004 0.060 1 460 . 64 THR HA H 5.162 0.030 1 461 . 64 THR CB C 69.416 0.060 1 462 . 64 THR HB H 3.391 0.030 1 463 . 64 THR CG2 C 24.308 0.060 1 464 . 64 THR HG2 H 0.899 0.030 1 465 . 64 THR C C 175.240 0.060 1 466 . 65 GLU N N 116.293 0.50 1 467 . 65 GLU H H 9.138 0.030 1 468 . 65 GLU CA C 56.190 0.060 1 469 . 65 GLU HA H 5.197 0.030 1 470 . 65 GLU CB C 34.748 0.060 1 471 . 65 GLU HB3 H 2.195 0.030 1 472 . 65 GLU CG C 33.795 0.060 1 473 . 65 GLU HG2 H 2.559 0.030 1 474 . 65 GLU HG3 H 2.722 0.030 1 475 . 65 GLU C C 174.765 0.060 1 476 . 66 SER N N 114.360 0.50 1 477 . 66 SER H H 9.160 0.030 1 478 . 66 SER CA C 56.900 0.060 1 479 . 66 SER HA H 4.948 0.030 1 480 . 66 SER CB C 63.866 0.060 1 481 . 66 SER HB2 H 4.117 0.030 1 482 . 66 SER HB3 H 3.932 0.030 1 483 . 66 SER C C 174.721 0.060 1 484 . 67 GLU N N 133.917 0.50 1 485 . 67 GLU H H 9.500 0.030 1 486 . 67 GLU CA C 59.130 0.060 1 487 . 67 GLU HA H 3.954 0.030 1 488 . 67 GLU CB C 30.227 0.060 1 489 . 67 GLU HB2 H 2.159 0.030 1 490 . 67 GLU HB3 H 1.972 0.030 1 491 . 67 GLU CG C 36.595 0.060 1 492 . 67 GLU HG2 H 2.422 0.030 1 493 . 67 GLU HG3 H 2.576 0.030 1 494 . 67 GLU C C 179.301 0.060 1 495 . 68 LYS N N 116.578 0.50 1 496 . 68 LYS H H 8.238 0.030 1 497 . 68 LYS CA C 58.640 0.060 1 498 . 68 LYS HA H 3.983 0.030 1 499 . 68 LYS CB C 32.676 0.060 1 500 . 68 LYS HB2 H 1.749 0.030 1 501 . 68 LYS HB3 H 1.932 0.030 1 502 . 68 LYS CG C 25.300 0.060 1 503 . 68 LYS HG2 H 1.369 0.030 1 504 . 68 LYS HG3 H 1.574 0.030 1 505 . 68 LYS CD C 29.750 0.060 1 506 . 68 LYS HD2 H 1.435 0.030 1 507 . 68 LYS HD3 H 1.711 0.030 1 508 . 68 LYS CE C 41.984 0.060 1 509 . 68 LYS HE2 H 2.993 0.030 1 510 . 68 LYS HE3 H 2.958 0.030 1 511 . 68 LYS C C 180.642 0.060 1 512 . 69 ASN N N 114.050 0.50 1 513 . 69 ASN H H 7.371 0.030 1 514 . 69 ASN CA C 53.089 0.060 1 515 . 69 ASN HA H 4.943 0.030 1 516 . 69 ASN CB C 39.850 0.060 1 517 . 69 ASN HB2 H 2.944 0.030 1 518 . 69 ASN HB3 H 2.630 0.030 1 519 . 69 ASN ND2 N 114.045 0.50 1 520 . 69 ASN HD21 H 7.546 0.030 1 521 . 69 ASN HD22 H 6.750 0.030 1 522 . 69 ASN C C 174.565 0.060 1 523 . 70 HIS N N 118.900 0.50 1 524 . 70 HIS H H 8.134 0.030 1 525 . 70 HIS CA C 58.703 0.060 1 526 . 70 HIS HA H 4.538 0.030 1 527 . 70 HIS CB C 26.310 0.060 1 528 . 70 HIS HB2 H 3.770 0.030 1 529 . 70 HIS HB3 H 3.675 0.030 1 530 . 70 HIS CD2 C 119.261 0.060 1 531 . 70 HIS HD2 H 7.632 0.030 1 532 . 70 HIS C C 173.657 0.060 1 533 . 71 GLU N N 118.370 0.50 1 534 . 71 GLU H H 8.400 0.030 1 535 . 71 GLU CA C 55.482 0.060 1 536 . 71 GLU HA H 5.760 0.030 1 537 . 71 GLU CB C 37.220 0.060 1 538 . 71 GLU HB2 H 2.186 0.030 1 539 . 71 GLU HB3 H 2.113 0.030 1 540 . 71 GLU CG C 37.080 0.060 1 541 . 71 GLU HG2 H 2.564 0.030 1 542 . 71 GLU HG3 H 2.420 0.030 1 543 . 71 GLU C C 174.549 0.060 1 544 . 72 ALA N N 122.114 0.50 1 545 . 72 ALA H H 9.014 0.030 1 546 . 72 ALA CA C 50.311 0.060 1 547 . 72 ALA HA H 5.718 0.030 1 548 . 72 ALA CB C 22.900 0.060 1 549 . 72 ALA HB H 1.238 0.030 1 550 . 72 ALA C C 172.896 0.060 1 551 . 73 GLY N N 103.734 0.50 1 552 . 73 GLY H H 7.660 0.030 1 553 . 73 GLY CA C 47.130 0.060 1 554 . 73 GLY HA2 H 4.067 0.030 1 555 . 73 GLY HA3 H 3.539 0.030 1 556 . 73 GLY C C 174.376 0.060 1 557 . 74 GLY N N 109.881 0.50 1 558 . 74 GLY H H 8.720 0.030 1 559 . 74 GLY CA C 46.883 0.060 1 560 . 74 GLY HA2 H 4.388 0.030 1 561 . 74 GLY HA3 H 4.442 0.030 1 562 . 74 GLY C C 176.470 0.060 1 563 . 75 ILE N N 121.066 0.50 1 564 . 75 ILE H H 8.620 0.030 1 565 . 75 ILE CA C 57.796 0.060 1 566 . 75 ILE HA H 5.229 0.030 1 567 . 75 ILE CB C 38.060 0.060 1 568 . 75 ILE HB H 2.314 0.030 1 569 . 75 ILE CG1 C 26.308 0.060 1 570 . 75 ILE HG12 H 1.880 0.030 1 571 . 75 ILE HG13 H 1.670 0.030 1 572 . 75 ILE CD1 C 10.750 0.060 1 573 . 75 ILE HD1 H 1.171 0.030 1 574 . 75 ILE CG2 C 18.950 0.060 1 575 . 75 ILE C C 175.410 0.060 1 576 . 76 TYR N N 118.700 0.50 1 577 . 76 TYR H H 8.398 0.030 1 578 . 76 TYR CA C 54.230 0.060 1 579 . 76 TYR HA H 4.621 0.030 1 580 . 76 TYR CB C 39.860 0.060 1 581 . 76 TYR HB2 H 3.164 0.030 1 582 . 76 TYR HB3 H 3.088 0.030 1 583 . 76 TYR CD1 C 133.804 0.060 3 584 . 76 TYR HD1 H 7.083 0.030 3 585 . 76 TYR CE1 C 118.324 0.060 3 586 . 76 TYR HE1 H 6.894 0.030 3 587 . 76 TYR C C 175.048 0.060 1 588 . 77 LEU N N 121.680 0.50 1 589 . 77 LEU H H 8.081 0.030 1 590 . 77 LEU CA C 52.760 0.060 1 591 . 77 LEU HA H 4.804 0.030 1 592 . 77 LEU CB C 42.200 0.060 1 593 . 77 LEU HB2 H -0.878 0.030 1 594 . 77 LEU HB3 H 0.131 0.030 1 595 . 77 LEU CG C 24.830 0.060 1 596 . 77 LEU HG H 0.657 0.030 1 597 . 77 LEU CD1 C 22.880 0.060 1 598 . 77 LEU HD1 H 0.746 0.030 1 599 . 77 LEU CD2 C 24.830 0.060 1 600 . 77 LEU HD2 H 0.504 0.030 1 601 . 77 LEU C C 174.218 0.060 1 602 . 78 PHE N N 123.770 0.50 1 603 . 78 PHE H H 9.062 0.030 1 604 . 78 PHE CA C 55.700 0.060 1 605 . 78 PHE HA H 5.308 0.030 1 606 . 78 PHE CB C 45.919 0.060 1 607 . 78 PHE HB2 H 2.736 0.030 1 608 . 78 PHE HB3 H 3.202 0.030 1 609 . 78 PHE CD1 C 131.404 0.060 3 610 . 78 PHE HD1 H 7.071 0.030 3 611 . 78 PHE C C 176.756 0.060 1 612 . 79 THR N N 110.255 0.50 1 613 . 79 THR H H 9.738 0.030 1 614 . 79 THR CA C 64.850 0.060 1 615 . 79 THR HA H 3.888 0.030 1 616 . 79 THR CB C 70.202 0.060 1 617 . 79 THR HB H 4.353 0.030 1 618 . 79 THR CG2 C 22.883 0.060 1 619 . 79 THR HG2 H 1.296 0.030 1 620 . 79 THR C C 174.041 0.060 1 621 . 80 ASP N N 111.485 0.50 1 622 . 80 ASP H H 7.260 0.030 1 623 . 80 ASP CA C 53.250 0.060 1 624 . 80 ASP HA H 5.109 0.030 1 625 . 80 ASP CB C 43.474 0.060 1 626 . 80 ASP HB2 H 2.943 0.030 1 627 . 80 ASP HB3 H 2.988 0.030 1 628 . 80 ASP C C 169.848 0.060 1 629 . 81 GLU N N 121.720 0.50 1 630 . 81 GLU H H 8.608 0.030 1 631 . 81 GLU CA C 59.616 0.060 1 632 . 81 GLU HA H 3.942 0.030 1 633 . 81 GLU CB C 31.209 0.060 1 634 . 81 GLU HB2 H 2.058 0.030 1 635 . 81 GLU HB3 H 2.134 0.030 1 636 . 81 GLU CG C 37.432 0.060 1 637 . 81 GLU HG2 H 2.088 0.030 1 638 . 81 GLU HG3 H 2.195 0.030 1 639 . 81 GLU C C 177.874 0.060 1 640 . 82 LYS N N 119.861 0.50 1 641 . 82 LYS H H 8.260 0.030 1 642 . 82 LYS CA C 60.650 0.060 1 643 . 82 LYS HA H 3.957 0.030 1 644 . 82 LYS CB C 32.580 0.060 1 645 . 82 LYS HB2 H 1.791 0.030 1 646 . 82 LYS HB3 H 1.638 0.030 1 647 . 82 LYS CG C 25.308 0.060 1 648 . 82 LYS HG2 H 1.563 0.030 1 649 . 82 LYS HG3 H 1.441 0.030 1 650 . 82 LYS CD C 28.757 0.060 1 651 . 82 LYS HD2 H 1.365 0.030 1 652 . 82 LYS HD3 H 1.319 0.030 1 653 . 82 LYS CE C 41.490 0.060 1 654 . 82 LYS HE2 H 3.074 0.030 1 655 . 82 LYS HE3 H 2.990 0.030 1 656 . 82 LYS C C 180.428 0.060 1 657 . 83 SER N N 117.256 0.50 1 658 . 83 SER H H 8.480 0.030 1 659 . 83 SER CA C 62.617 0.060 1 660 . 83 SER HA H 4.194 0.030 1 661 . 83 SER CB C 62.576 0.060 1 662 . 83 SER HB2 H 3.866 0.030 1 663 . 83 SER HB3 H 3.932 0.030 1 664 . 83 SER C C 176.759 0.060 1 665 . 84 ALA N N 126.000 0.50 1 666 . 84 ALA H H 7.248 0.030 1 667 . 84 ALA CA C 54.818 0.060 1 668 . 84 ALA HA H 2.240 0.030 1 669 . 84 ALA CB C 18.960 0.060 1 670 . 84 ALA HB H 1.120 0.030 1 671 . 84 ALA C C 176.759 0.060 1 672 . 85 LEU N N 116.790 0.50 1 673 . 85 LEU H H 8.485 0.030 1 674 . 85 LEU CA C 57.770 0.060 1 675 . 85 LEU HA H 3.920 0.030 1 676 . 85 LEU CB C 41.490 0.060 1 677 . 85 LEU HB2 H 2.043 0.030 1 678 . 85 LEU HB3 H 1.837 0.030 1 679 . 85 LEU CG C 25.608 0.060 1 680 . 85 LEU HG H 1.437 0.030 1 681 . 85 LEU CD1 C 22.883 0.060 1 682 . 85 LEU HD1 H 0.810 0.030 1 683 . 85 LEU CD2 C 22.883 0.060 1 684 . 85 LEU HD2 H 0.964 0.030 1 685 . 85 LEU C C 174.107 0.060 1 686 . 86 ALA N N 123.169 0.50 1 687 . 86 ALA H H 8.022 0.030 1 688 . 86 ALA CA C 55.617 0.060 1 689 . 86 ALA HA H 4.130 0.030 1 690 . 86 ALA CB C 18.468 0.060 1 691 . 86 ALA HB H 1.503 0.030 1 692 . 86 ALA C C 180.893 0.060 1 693 . 87 TYR N N 119.450 0.50 1 694 . 87 TYR H H 7.400 0.030 1 695 . 87 TYR CA C 62.084 0.060 1 696 . 87 TYR HA H 4.086 0.030 1 697 . 87 TYR CB C 38.620 0.060 1 698 . 87 TYR HB2 H 2.465 0.030 1 699 . 87 TYR HB3 H 3.031 0.030 1 700 . 87 TYR CD1 C 132.200 0.060 3 701 . 87 TYR HD1 H 7.410 0.030 3 702 . 87 TYR CE1 C 119.404 0.060 3 703 . 87 TYR HE1 H 7.060 0.030 3 704 . 87 TYR C C 176.744 0.060 1 705 . 88 LEU N N 120.125 0.50 1 706 . 88 LEU H H 8.448 0.030 1 707 . 88 LEU CA C 58.150 0.060 1 708 . 88 LEU HA H 3.650 0.030 1 709 . 88 LEU CB C 41.490 0.060 1 710 . 88 LEU HB2 H 2.015 0.030 1 711 . 88 LEU HB3 H 1.510 0.030 1 712 . 88 LEU CG C 25.820 0.060 1 713 . 88 LEU HG H 1.436 0.030 1 714 . 88 LEU CD1 C 25.328 0.060 1 715 . 88 LEU HD1 H 0.765 0.030 1 716 . 88 LEU CD2 C 23.360 0.060 1 717 . 88 LEU HD2 H 0.806 0.030 1 718 . 88 LEU C C 179.250 0.060 1 719 . 89 GLU N N 120.068 0.50 1 720 . 89 GLU H H 7.833 0.030 1 721 . 89 GLU CA C 60.355 0.060 1 722 . 89 GLU HA H 3.913 0.030 1 723 . 89 GLU CB C 30.176 0.060 1 724 . 89 GLU HB2 H 2.132 0.030 1 725 . 89 GLU HB3 H 2.244 0.030 1 726 . 89 GLU CG C 36.220 0.060 1 727 . 89 GLU HG2 H 2.413 0.030 1 728 . 89 GLU HG3 H 2.573 0.030 1 729 . 89 GLU C C 180.346 0.060 1 730 . 90 LYS N N 120.203 0.50 1 731 . 90 LYS H H 7.246 0.030 1 732 . 90 LYS CA C 58.650 0.060 1 733 . 90 LYS HA H 3.990 0.030 1 734 . 90 LYS CB C 32.580 0.060 1 735 . 90 LYS HB2 H 1.757 0.030 1 736 . 90 LYS HB3 H 1.938 0.030 1 737 . 90 LYS CG C 25.308 0.060 1 738 . 90 LYS HG2 H 1.138 0.030 1 739 . 90 LYS HG3 H 1.460 0.030 1 740 . 90 LYS CD C 30.180 0.060 1 741 . 90 LYS CE C 42.049 0.060 1 742 . 90 LYS HE2 H 2.898 0.030 1 743 . 90 LYS HE3 H 2.928 0.030 1 744 . 90 LYS C C 179.371 0.060 1 745 . 91 HIS N N 120.971 0.50 1 746 . 91 HIS H H 9.380 0.030 1 747 . 91 HIS CA C 58.615 0.060 1 748 . 91 HIS HA H 4.210 0.030 1 749 . 91 HIS CB C 35.125 0.060 1 750 . 91 HIS HB2 H 2.587 0.030 1 751 . 91 HIS HB3 H 2.420 0.030 1 752 . 91 HIS CD2 C 117.004 0.060 1 753 . 91 HIS HD2 H 6.598 0.030 1 754 . 91 HIS CE1 C 137.005 0.060 1 755 . 91 HIS HE1 H 7.474 0.030 1 756 . 91 HIS C C 177.168 0.060 1 757 . 92 THR N N 114.020 0.50 1 758 . 92 THR H H 8.407 0.030 1 759 . 92 THR CA C 68.430 0.060 1 760 . 92 THR HA H 4.130 0.030 1 761 . 92 THR CB C 67.743 0.060 1 762 . 92 THR HB H 3.518 0.030 1 763 . 92 THR CG2 C 21.409 0.060 1 764 . 92 THR HG2 H 1.154 0.030 1 765 . 92 THR C C 176.308 0.060 1 766 . 93 ALA N N 121.958 0.50 1 767 . 93 ALA H H 6.813 0.030 1 768 . 93 ALA CA C 55.210 0.060 1 769 . 93 ALA HA H 4.130 0.030 1 770 . 93 ALA CB C 17.970 0.060 1 771 . 93 ALA HB H 1.491 0.030 1 772 . 93 ALA C C 179.861 0.060 1 773 . 94 ARG N N 118.527 0.50 1 774 . 94 ARG H H 7.500 0.030 1 775 . 94 ARG CA C 59.397 0.060 1 776 . 94 ARG HA H 4.070 0.030 1 777 . 94 ARG CB C 30.443 0.060 1 778 . 94 ARG HB2 H 1.758 0.030 1 779 . 94 ARG HB3 H 1.916 0.030 1 780 . 94 ARG CG C 26.798 0.060 1 781 . 94 ARG HG2 H 1.667 0.030 1 782 . 94 ARG HG3 H 1.529 0.030 1 783 . 94 ARG CD C 44.000 0.060 1 784 . 94 ARG HD2 H 3.277 0.030 1 785 . 94 ARG HD3 H 3.242 0.030 1 786 . 94 ARG C C 173.954 0.060 1 787 . 95 LEU N N 121.060 0.50 1 788 . 95 LEU H H 8.327 0.030 1 789 . 95 LEU CA C 58.172 0.060 1 790 . 95 LEU HA H 3.767 0.030 1 791 . 95 LEU CB C 40.911 0.060 1 792 . 95 LEU HB2 H 1.505 0.030 1 793 . 95 LEU HB3 H 0.778 0.030 1 794 . 95 LEU CG C 26.463 0.060 1 795 . 95 LEU HG H 0.680 0.030 1 796 . 95 LEU CD1 C 21.800 0.060 1 797 . 95 LEU HD1 H 0.248 0.030 1 798 . 95 LEU CD2 C 26.308 0.060 1 799 . 95 LEU HD2 H 0.083 0.030 1 800 . 95 LEU C C 179.398 0.060 1 801 . 96 LYS N N 120.180 0.50 1 802 . 96 LYS H H 7.659 0.030 1 803 . 96 LYS CA C 59.130 0.060 1 804 . 96 LYS HA H 4.243 0.030 1 805 . 96 LYS CB C 31.370 0.060 1 806 . 96 LYS HB2 H 1.933 0.030 1 807 . 96 LYS HB3 H 1.634 0.030 1 808 . 96 LYS CG C 24.095 0.060 1 809 . 96 LYS HG2 H 1.422 0.030 1 810 . 96 LYS HG3 H 1.573 0.030 1 811 . 96 LYS CD C 28.757 0.060 1 812 . 96 LYS HD3 H 1.738 0.030 1 813 . 96 LYS CE C 42.282 0.060 1 814 . 96 LYS HE2 H 2.906 0.030 1 815 . 96 LYS HE3 H 3.007 0.030 1 816 . 96 LYS C C 180.965 0.060 1 817 . 97 ASN N N 118.178 0.50 1 818 . 97 ASN H H 7.669 0.030 1 819 . 97 ASN CA C 55.700 0.060 1 820 . 97 ASN HA H 4.575 0.030 1 821 . 97 ASN CB C 38.650 0.060 1 822 . 97 ASN HB2 H 3.003 0.030 1 823 . 97 ASN HB3 H 2.922 0.030 1 824 . 97 ASN ND2 N 111.884 0.50 1 825 . 97 ASN HD21 H 7.580 0.030 1 826 . 97 ASN HD22 H 6.955 0.030 1 827 . 97 ASN C C 176.309 0.060 1 828 . 98 LEU N N 119.430 0.50 1 829 . 98 LEU H H 7.605 0.030 1 830 . 98 LEU CA C 55.210 0.060 1 831 . 98 LEU HA H 4.517 0.030 1 832 . 98 LEU CB C 42.474 0.060 1 833 . 98 LEU HB2 H 1.931 0.030 1 834 . 98 LEU HB3 H 1.901 0.030 1 835 . 98 LEU CG C 24.348 0.060 1 836 . 98 LEU HG H 1.534 0.030 1 837 . 98 LEU CD1 C 22.880 0.060 1 838 . 98 LEU HD1 H 0.990 0.030 1 839 . 98 LEU HD2 H 0.936 0.030 1 840 . 98 LEU C C 177.000 0.060 1 841 . 99 GLY N N 107.020 0.50 1 842 . 99 GLY H H 7.736 0.030 1 843 . 99 GLY CA C 45.919 0.060 1 844 . 99 GLY HA2 H 3.806 0.030 1 845 . 99 GLY HA3 H 4.360 0.030 1 846 . 99 GLY C C 174.077 0.060 1 847 . 100 VAL N N 122.498 0.50 1 848 . 100 VAL H H 7.720 0.030 1 849 . 100 VAL CA C 62.917 0.060 1 850 . 100 VAL HA H 4.168 0.030 1 851 . 100 VAL CB C 31.206 0.060 1 852 . 100 VAL HB H 1.623 0.030 1 853 . 100 VAL CG2 C 20.430 0.060 1 854 . 100 VAL HG2 H 0.879 0.030 1 855 . 100 VAL CG1 C 22.271 0.060 1 856 . 100 VAL HG1 H 0.713 0.030 1 857 . 100 VAL C C 175.522 0.060 1 858 . 101 GLU N N 125.900 0.50 1 859 . 101 GLU H H 8.540 0.030 1 860 . 101 GLU CA C 57.660 0.060 1 861 . 101 GLU HA H 4.294 0.030 1 862 . 101 GLU CB C 31.370 0.060 1 863 . 101 GLU HB2 H 2.059 0.030 1 864 . 101 GLU HB3 H 1.934 0.030 1 865 . 101 GLU CG C 37.132 0.060 1 866 . 101 GLU HG2 H 2.407 0.030 1 867 . 101 GLU HG3 H 2.276 0.030 1 868 . 101 GLU C C 175.927 0.060 1 869 . 102 GLU N N 117.250 0.50 1 870 . 102 GLU H H 7.699 0.030 1 871 . 102 GLU CA C 55.700 0.060 1 872 . 102 GLU HA H 4.566 0.030 1 873 . 102 GLU CB C 32.299 0.060 1 874 . 102 GLU HB2 H 2.211 0.030 1 875 . 102 GLU HB3 H 2.211 0.030 1 876 . 102 GLU CG C 36.220 0.060 1 877 . 102 GLU HG2 H 2.260 0.030 1 878 . 102 GLU HG3 H 2.210 0.030 1 879 . 102 GLU C C 174.387 0.060 1 880 . 103 VAL N N 121.784 0.50 1 881 . 103 VAL H H 8.523 0.030 1 882 . 103 VAL CA C 61.573 0.060 1 883 . 103 VAL HA H 4.510 0.030 1 884 . 103 VAL CB C 34.150 0.060 1 885 . 103 VAL HB H 1.999 0.030 1 886 . 103 VAL CG2 C 21.900 0.060 1 887 . 103 VAL HG2 H 0.825 0.030 1 888 . 103 VAL CG1 C 21.490 0.060 1 889 . 103 VAL HG1 H 0.795 0.030 1 890 . 103 VAL C C 175.153 0.060 1 891 . 104 VAL N N 128.928 0.50 1 892 . 104 VAL H H 8.884 0.030 1 893 . 104 VAL CA C 63.100 0.060 1 894 . 104 VAL HA H 4.095 0.030 1 895 . 104 VAL CB C 31.206 0.060 1 896 . 104 VAL HB H 1.204 0.030 1 897 . 104 VAL CG2 C 20.429 0.060 1 898 . 104 VAL HG2 H 0.852 0.030 1 899 . 104 VAL CG1 C 21.900 0.060 1 900 . 104 VAL HG1 H 0.907 0.030 1 901 . 104 VAL C C 174.365 0.060 1 902 . 105 ALA N N 129.250 0.50 1 903 . 105 ALA H H 8.436 0.030 1 904 . 105 ALA CA C 51.290 0.060 1 905 . 105 ALA HA H 5.687 0.030 1 906 . 105 ALA CB C 22.878 0.060 1 907 . 105 ALA HB H 1.242 0.030 1 908 . 105 ALA C C 176.843 0.060 1 909 . 106 LYS N N 121.097 0.50 1 910 . 106 LYS H H 8.894 0.030 1 911 . 106 LYS CA C 52.760 0.060 1 912 . 106 LYS HA H 4.417 0.030 1 913 . 106 LYS CB C 36.105 0.060 1 914 . 106 LYS HB2 H 1.414 0.030 1 915 . 106 LYS HB3 H 1.098 0.030 1 916 . 106 LYS CG C 23.368 0.060 1 917 . 106 LYS HG2 H 1.117 0.030 1 918 . 106 LYS CD C 27.777 0.060 1 919 . 106 LYS HD3 H 1.364 0.030 1 920 . 106 LYS HE2 H 2.997 0.030 1 921 . 106 LYS C C 173.657 0.060 1 922 . 107 VAL N N 121.000 0.50 1 923 . 107 VAL H H 7.935 0.030 1 924 . 107 VAL CA C 61.089 0.060 1 925 . 107 VAL HA H 4.813 0.030 1 926 . 107 VAL CB C 34.260 0.060 1 927 . 107 VAL HB H 1.756 0.030 1 928 . 107 VAL CG2 C 20.919 0.060 1 929 . 107 VAL HG2 H 0.726 0.030 1 930 . 107 VAL CG1 C 21.671 0.060 1 931 . 107 VAL HG1 H 0.778 0.030 1 932 . 107 VAL C C 175.085 0.060 1 933 . 108 PHE N N 124.475 0.50 1 934 . 108 PHE H H 9.351 0.030 1 935 . 108 PHE CA C 57.170 0.060 1 936 . 108 PHE HA H 4.988 0.030 1 937 . 108 PHE CB C 45.471 0.060 1 938 . 108 PHE HB2 H 2.557 0.030 1 939 . 108 PHE HB3 H 3.653 0.030 1 940 . 108 PHE CD1 C 131.404 0.060 3 941 . 108 PHE HD1 H 6.893 0.030 3 942 . 108 PHE C C 175.715 0.060 1 943 . 109 ASP N N 119.100 0.50 1 944 . 109 ASP H H 8.732 0.030 1 945 . 109 ASP CA C 55.211 0.060 1 946 . 109 ASP HA H 5.124 0.030 1 947 . 109 ASP CB C 42.474 0.060 1 948 . 109 ASP HB2 H 2.921 0.030 1 949 . 109 ASP HB3 H 2.968 0.030 1 950 . 109 ASP C C 175.555 0.060 1 951 . 110 VAL N N 119.000 0.50 1 952 . 110 VAL H H 7.828 0.030 1 953 . 110 VAL CA C 61.455 0.060 1 954 . 110 VAL HA H 4.691 0.030 1 955 . 110 VAL CB C 33.655 0.060 1 956 . 110 VAL HB H 1.770 0.030 1 957 . 110 VAL CG2 C 21.671 0.060 1 958 . 110 VAL HG2 H 0.759 0.030 1 959 . 110 VAL CG1 C 23.595 0.060 1 960 . 110 VAL HG1 H 0.785 0.030 1 961 . 110 VAL C C 176.147 0.060 1 962 . 111 ASN N N 125.454 0.50 1 963 . 111 ASN H H 8.508 0.030 1 964 . 111 ASN CA C 53.741 0.060 1 965 . 111 ASN HA H 4.970 0.030 1 966 . 111 ASN CB C 39.446 0.060 1 967 . 111 ASN HB2 H 2.909 0.030 1 968 . 111 ASN HB3 H 2.852 0.030 1 969 . 111 ASN ND2 N 109.723 0.50 1 970 . 111 ASN HD21 H 8.110 0.030 1 971 . 111 ASN HD22 H 7.760 0.030 1 972 . 111 ASN C C 175.872 0.060 1 973 . 112 GLU N N 133.022 0.50 1 974 . 112 GLU H H 9.623 0.030 1 975 . 112 GLU CA C 62.682 0.060 1 976 . 112 GLU HA H 3.922 0.030 1 977 . 112 GLU CB C 27.287 0.060 1 978 . 112 GLU HB2 H 2.215 0.030 1 979 . 112 GLU HB3 H 2.170 0.030 1 980 . 112 GLU HG2 H 2.490 0.030 1 981 . 113 PRO CA C 66.470 0.060 1 982 . 113 PRO HA H 4.318 0.030 1 983 . 113 PRO CB C 32.670 0.060 1 984 . 113 PRO HB2 H 2.371 0.030 1 985 . 113 PRO HB3 H 2.074 0.030 1 986 . 113 PRO CG C 28.945 0.060 1 987 . 113 PRO HG2 H 1.732 0.030 1 988 . 113 PRO HG3 H 1.570 0.030 1 989 . 113 PRO CD C 50.110 0.060 1 990 . 113 PRO HD2 H 3.746 0.030 1 991 . 113 PRO HD3 H 3.929 0.030 1 992 . 113 PRO C C 177.460 0.060 1 993 . 114 LEU N N 114.200 0.50 1 994 . 114 LEU H H 7.335 0.030 1 995 . 114 LEU CA C 57.660 0.060 1 996 . 114 LEU HA H 3.753 0.030 1 997 . 114 LEU CB C 38.905 0.060 1 998 . 114 LEU HB2 H 0.571 0.030 1 999 . 114 LEU HB3 H -0.939 0.030 1 1000 . 114 LEU CG C 25.308 0.060 1 1001 . 114 LEU HG H -0.317 0.030 1 1002 . 114 LEU CD1 C 21.670 0.060 1 1003 . 114 LEU HD1 H 0.229 0.030 1 1004 . 114 LEU CD2 C 25.328 0.060 1 1005 . 114 LEU HD2 H 1.030 0.030 1 1006 . 114 LEU C C 178.440 0.060 1 1007 . 115 SER N N 114.803 0.50 1 1008 . 115 SER H H 7.696 0.030 1 1009 . 115 SER CA C 62.559 0.060 1 1010 . 115 SER HA H 5.030 0.030 1 1011 . 115 SER CB C 62.550 0.060 1 1012 . 115 SER HB2 H 4.325 0.030 1 1013 . 115 SER HB3 H 4.101 0.030 1 1014 . 115 SER C C 174.930 0.060 1 1015 . 116 GLN N N 120.491 0.50 1 1016 . 116 GLN H H 8.670 0.030 1 1017 . 116 GLN CA C 59.130 0.060 1 1018 . 116 GLN HA H 4.568 0.030 1 1019 . 116 GLN CB C 29.247 0.060 1 1020 . 116 GLN HB2 H 2.467 0.030 1 1021 . 116 GLN HB3 H 2.177 0.030 1 1022 . 116 GLN CG C 34.600 0.060 1 1023 . 116 GLN HG2 H 2.755 0.030 1 1024 . 116 GLN HG3 H 2.684 0.030 1 1025 . 116 GLN C C 181.046 0.060 1 1026 . 117 ILE N N 121.760 0.50 1 1027 . 117 ILE H H 7.605 0.030 1 1028 . 117 ILE CA C 65.498 0.060 1 1029 . 117 ILE HA H 3.850 0.030 1 1030 . 117 ILE CB C 38.065 0.060 1 1031 . 117 ILE HB H 2.093 0.030 1 1032 . 117 ILE CG1 C 29.247 0.060 1 1033 . 117 ILE HG13 H 1.237 0.030 1 1034 . 117 ILE CD1 C 14.060 0.060 1 1035 . 117 ILE HD1 H 0.895 0.030 1 1036 . 117 ILE CG2 C 17.021 0.060 1 1037 . 117 ILE HG2 H 0.912 0.030 1 1038 . 117 ILE C C 178.951 0.060 1 1039 . 118 ASN N N 116.288 0.50 1 1040 . 118 ASN H H 7.813 0.030 1 1041 . 118 ASN CA C 55.211 0.060 1 1042 . 118 ASN HA H 5.830 0.030 1 1043 . 118 ASN CB C 41.070 0.060 1 1044 . 118 ASN HB2 H 3.119 0.030 1 1045 . 118 ASN HB3 H 4.017 0.030 1 1046 . 118 ASN ND2 N 108.100 0.50 1 1047 . 118 ASN HD21 H 7.728 0.030 1 1048 . 118 ASN HD22 H 5.990 0.030 1 1049 . 118 ASN C C 172.970 0.060 1 1050 . 119 GLN N N 105.950 0.50 1 1051 . 119 GLN H H 7.419 0.030 1 1052 . 119 GLN CA C 58.150 0.060 1 1053 . 119 GLN HA H 4.130 0.030 1 1054 . 119 GLN CB C 25.340 0.060 1 1055 . 119 GLN HB2 H 2.842 0.030 1 1056 . 119 GLN HB3 H 2.385 0.030 1 1057 . 119 GLN CG C 35.207 0.060 1 1058 . 119 GLN HG2 H 2.401 0.030 1 1059 . 119 GLN HG3 H 2.586 0.030 1 1060 . 119 GLN NE2 N 111.348 0.50 1 1061 . 119 GLN HE21 H 7.273 0.030 1 1062 . 119 GLN HE22 H 7.240 0.030 1 1063 . 119 GLN C C 173.954 0.060 1 1064 . 120 ALA N N 120.888 0.50 1 1065 . 120 ALA H H 8.268 0.030 1 1066 . 120 ALA CA C 52.781 0.060 1 1067 . 120 ALA HA H 4.168 0.030 1 1068 . 120 ALA CB C 20.739 0.060 1 1069 . 120 ALA HB H 1.171 0.030 1 1070 . 120 ALA C C 176.462 0.060 1 1071 . 121 LYS N N 121.580 0.50 1 1072 . 121 LYS H H 7.499 0.030 1 1073 . 121 LYS CA C 55.700 0.060 1 1074 . 121 LYS HA H 4.230 0.030 1 1075 . 121 LYS CB C 34.048 0.060 1 1076 . 121 LYS HB2 H 1.230 0.030 1 1077 . 121 LYS HB3 H 1.184 0.030 1 1078 . 121 LYS CG C 25.910 0.060 1 1079 . 121 LYS HG2 H 1.804 0.030 1 1080 . 121 LYS HG3 H 1.741 0.030 1 1081 . 121 LYS CD C 31.206 0.060 1 1082 . 121 LYS HD2 H 1.815 0.030 1 1083 . 121 LYS HD3 H 1.952 0.030 1 1084 . 121 LYS CE C 41.984 0.060 1 1085 . 121 LYS HE2 H 3.250 0.030 1 1086 . 121 LYS HE3 H 2.880 0.030 1 1087 . 121 LYS C C 175.354 0.060 1 1088 . 122 LEU N N 129.250 0.50 1 1089 . 122 LEU H H 8.421 0.030 1 1090 . 122 LEU CA C 54.200 0.060 1 1091 . 122 LEU HA H 4.560 0.030 1 1092 . 122 LEU CB C 41.980 0.060 1 1093 . 122 LEU HB2 H 1.641 0.030 1 1094 . 122 LEU HB3 H 1.683 0.030 1 1095 . 122 LEU CG C 26.308 0.060 1 1096 . 122 LEU HG H 1.883 0.030 1 1097 . 122 LEU CD1 C 24.838 0.060 1 1098 . 122 LEU HD1 H 0.916 0.030 1 1099 . 122 LEU CD2 C 22.878 0.060 1 1100 . 122 LEU HD2 H 0.854 0.030 1 1101 . 122 LEU C C 174.973 0.060 1 1102 . 123 ALA N N 121.148 0.50 1 1103 . 123 ALA H H 7.826 0.030 1 1104 . 123 ALA CA C 52.270 0.060 1 1105 . 123 ALA HA H 3.507 0.030 1 1106 . 123 ALA CB C 21.670 0.060 1 1107 . 123 ALA HB H 1.164 0.030 1 stop_ save_