data_17320 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the protein YP_926445.1 from Shewanella Amazonensis ; _BMRB_accession_number 17320 _BMRB_flat_file_name bmr17320.str _Entry_type original _Submission_date 2010-11-23 _Accession_date 2010-11-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR structure of the protein YP_926445.1 from Shewanella Amazonensis' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serrano Pedro . . 2 Geralt Michael . . 3 Mohanty Biswaranjan . . 4 Horst Reto . . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 659 "13C chemical shifts" 385 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-25 original author . stop_ _Original_release_date 2012-07-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the protein YP_926445.1 from Shewanella Amazonensis' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serrano Pedro . . 2 Geralt Michael . . 3 Mohanty Biswaranjan . . 4 Horst Reto . . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YP_926445.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YP_926445.1 $YP_926445.1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_YP_926445.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YP_926445.1 _Molecular_mass 12793.651 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MGAGQTPHPQLIWPALLKQQ GCNELLPLRTNDDWQRFCAD SKHLLQYGDKLVDSNFHCFV LEEDAHWHPAAPLPPEGLND LIRAHCATLGHCCTSKMHLH SVMDAIDFLNALEG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ALA 4 GLY 5 GLN 6 THR 7 PRO 8 HIS 9 PRO 10 GLN 11 LEU 12 ILE 13 TRP 14 PRO 15 ALA 16 LEU 17 LEU 18 LYS 19 GLN 20 GLN 21 GLY 22 CYS 23 ASN 24 GLU 25 LEU 26 LEU 27 PRO 28 LEU 29 ARG 30 THR 31 ASN 32 ASP 33 ASP 34 TRP 35 GLN 36 ARG 37 PHE 38 CYS 39 ALA 40 ASP 41 SER 42 LYS 43 HIS 44 LEU 45 LEU 46 GLN 47 TYR 48 GLY 49 ASP 50 LYS 51 LEU 52 VAL 53 ASP 54 SER 55 ASN 56 PHE 57 HIS 58 CYS 59 PHE 60 VAL 61 LEU 62 GLU 63 GLU 64 ASP 65 ALA 66 HIS 67 TRP 68 HIS 69 PRO 70 ALA 71 ALA 72 PRO 73 LEU 74 PRO 75 PRO 76 GLU 77 GLY 78 LEU 79 ASN 80 ASP 81 LEU 82 ILE 83 ARG 84 ALA 85 HIS 86 CYS 87 ALA 88 THR 89 LEU 90 GLY 91 HIS 92 CYS 93 CYS 94 THR 95 SER 96 LYS 97 MET 98 HIS 99 LEU 100 HIS 101 SER 102 VAL 103 MET 104 ASP 105 ALA 106 ILE 107 ASP 108 PHE 109 LEU 110 ASN 111 ALA 112 LEU 113 GLU 114 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 2L6O "Nmr Structure Of The Protein Yp_926445.1 From Shewanella Amazonensis" 100.00 114 100.00 100.00 1.09e-77 GB ABL98775 "hypothetical protein Sama_0567 [Shewanella amazonensis SB2B]" 100.00 114 100.00 100.00 1.09e-77 REF WP_011758685 "hypothetical protein [Shewanella amazonensis]" 100.00 114 100.00 100.00 1.09e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $YP_926445.1 'Shewanella amazonensis' 60478 Bacteria . Shewanella amazonensis SB2B 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 $YP_926445.1 'recombinant technology' . Escherichia coli 'BL21 DE3' pSpeedET 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 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 8 mM 'natural abundance' 'sodium azide' 4.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPALp _Saveframe_category software _Name OPALp _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(ali)_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (ali)' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_(Aro)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY (Aro)' _Sample_label $sample_1 save_ save_5D_APSY-HACACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACACONH' _Sample_label $sample_1 save_ save_4D_APSY-HACANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_1 save_ save_5D_APSY-CBCACONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCACONH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.113 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY (ali)' '3D 1H-15N NOESY (Aro)' '5D APSY-HACACONH' '4D APSY-HACANH' '5D APSY-CBCACONH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name YP_926445.1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.486 0.027 1 2 1 1 MET HB2 H 2.091 0.027 2 3 1 1 MET HB3 H 2.105 0.027 2 4 1 1 MET HG3 H 2.181 0.027 2 5 1 1 MET HE H 2.016 0.027 1 6 1 1 MET CA C 55.450 0.12 1 7 1 1 MET CB C 32.990 0.12 1 8 1 1 MET CE C 16.700 0.12 1 9 2 2 GLY H H 8.590 0.027 1 10 2 2 GLY HA2 H 3.957 0.027 2 11 2 2 GLY HA3 H 3.957 0.027 2 12 2 2 GLY CA C 45.301 0.12 1 13 2 2 GLY N N 109.663 0.16 1 14 3 3 ALA H H 8.244 0.027 1 15 3 3 ALA HA H 4.387 0.027 1 16 3 3 ALA HB H 1.379 0.027 1 17 3 3 ALA CA C 52.352 0.12 1 18 3 3 ALA CB C 19.102 0.12 1 19 3 3 ALA N N 122.960 0.16 1 20 4 4 GLY H H 8.393 0.027 1 21 4 4 GLY HA2 H 3.954 0.027 2 22 4 4 GLY HA3 H 3.954 0.027 2 23 4 4 GLY CA C 45.396 0.12 1 24 4 4 GLY N N 106.885 0.16 1 25 5 5 GLN H H 8.294 0.027 1 26 5 5 GLN HA H 4.438 0.027 1 27 5 5 GLN HB2 H 2.077 0.027 2 28 5 5 GLN HB3 H 2.213 0.027 2 29 5 5 GLN HG2 H 2.410 0.027 2 30 5 5 GLN HG3 H 2.410 0.027 2 31 5 5 GLN HE21 H 7.539 0.027 2 32 5 5 GLN HE22 H 6.855 0.027 2 33 5 5 GLN CA C 56.158 0.12 1 34 5 5 GLN CB C 29.510 0.12 1 35 5 5 GLN CG C 33.819 0.12 1 36 5 5 GLN N N 118.507 0.16 1 37 5 5 GLN NE2 N 111.405 0.16 1 38 6 6 THR H H 8.097 0.027 1 39 6 6 THR HA H 4.709 0.027 1 40 6 6 THR HB H 4.122 0.027 1 41 6 6 THR HG2 H 1.029 0.027 1 42 6 6 THR CA C 59.004 0.12 1 43 6 6 THR CB C 69.663 0.12 1 44 6 6 THR CG2 C 20.807 0.12 1 45 6 6 THR N N 115.214 0.16 1 46 7 7 PRO HA H 3.912 0.027 1 47 7 7 PRO HB2 H 0.367 0.027 2 48 7 7 PRO HB3 H 0.595 0.027 2 49 7 7 PRO HG2 H 0.165 0.027 2 50 7 7 PRO HG3 H 0.187 0.027 2 51 7 7 PRO HD2 H 3.200 0.027 2 52 7 7 PRO HD3 H 2.916 0.027 2 53 7 7 PRO CA C 64.307 0.12 1 54 7 7 PRO CB C 30.952 0.12 1 55 7 7 PRO CG C 26.347 0.12 1 56 7 7 PRO CD C 50.543 0.12 1 57 8 8 HIS HA H 4.424 0.027 1 58 8 8 HIS HB2 H 2.450 0.027 2 59 8 8 HIS HB3 H 1.584 0.027 2 60 8 8 HIS HD2 H 7.413 0.027 1 61 8 8 HIS HE1 H 7.784 0.027 1 62 8 8 HIS CA C 55.190 0.12 1 63 8 8 HIS CB C 34.118 0.12 1 64 8 8 HIS CD2 C 115.881 0.12 1 65 8 8 HIS CE1 C 136.537 0.12 1 66 9 9 PRO HA H 4.151 0.027 1 67 9 9 PRO HB2 H 2.215 0.027 2 68 9 9 PRO HB3 H 2.215 0.027 2 69 9 9 PRO HG2 H 1.711 0.027 2 70 9 9 PRO HG3 H 1.640 0.027 2 71 9 9 PRO HD2 H 1.990 0.027 2 72 9 9 PRO HD3 H 3.320 0.027 2 73 9 9 PRO CA C 64.206 0.12 1 74 9 9 PRO CB C 32.300 0.12 1 75 9 9 PRO CG C 27.035 0.12 1 76 9 9 PRO CD C 50.308 0.12 1 77 10 10 GLN H H 10.657 0.027 1 78 10 10 GLN HA H 4.279 0.027 1 79 10 10 GLN HB2 H 2.200 0.027 2 80 10 10 GLN HB3 H 2.388 0.027 2 81 10 10 GLN HG2 H 2.494 0.027 2 82 10 10 GLN HG3 H 2.494 0.027 2 83 10 10 GLN HE21 H 6.812 0.027 2 84 10 10 GLN HE22 H 7.577 0.027 2 85 10 10 GLN CA C 55.410 0.12 1 86 10 10 GLN CB C 28.947 0.12 1 87 10 10 GLN CG C 34.985 0.12 1 88 10 10 GLN N N 117.470 0.16 1 89 10 10 GLN NE2 N 110.843 0.16 1 90 11 11 LEU H H 7.021 0.027 1 91 11 11 LEU HA H 3.973 0.027 1 92 11 11 LEU HB2 H 0.640 0.027 2 93 11 11 LEU HB3 H -0.035 0.027 2 94 11 11 LEU HG H 0.802 0.027 1 95 11 11 LEU HD1 H -1.329 0.027 1 96 11 11 LEU HD2 H -0.484 0.027 1 97 11 11 LEU CA C 55.972 0.12 1 98 11 11 LEU CB C 41.119 0.12 1 99 11 11 LEU CG C 25.970 0.12 1 100 11 11 LEU CD1 C 21.483 0.12 2 101 11 11 LEU CD2 C 27.486 0.12 2 102 11 11 LEU N N 122.305 0.16 1 103 12 12 ILE H H 9.023 0.027 1 104 12 12 ILE HA H 4.136 0.027 1 105 12 12 ILE HB H 1.623 0.027 1 106 12 12 ILE HG12 H 1.328 0.027 2 107 12 12 ILE HG13 H 1.282 0.027 2 108 12 12 ILE HG2 H 0.869 0.027 1 109 12 12 ILE HD1 H 0.686 0.027 1 110 12 12 ILE CA C 58.350 0.12 1 111 12 12 ILE CB C 37.873 0.12 1 112 12 12 ILE CG1 C 26.037 0.12 1 113 12 12 ILE CG2 C 16.570 0.12 1 114 12 12 ILE CD1 C 10.968 0.12 1 115 12 12 ILE N N 128.572 0.16 1 116 13 13 TRP H H 7.070 0.027 1 117 13 13 TRP HA H 3.986 0.027 1 118 13 13 TRP HB2 H 3.392 0.027 2 119 13 13 TRP HB3 H 2.775 0.027 2 120 13 13 TRP HD1 H 7.355 0.027 1 121 13 13 TRP HE1 H 9.973 0.027 1 122 13 13 TRP HE3 H 7.189 0.027 1 123 13 13 TRP HZ2 H 6.931 0.027 1 124 13 13 TRP HZ3 H 6.544 0.027 1 125 13 13 TRP HH2 H 6.055 0.027 1 126 13 13 TRP CA C 54.896 0.12 1 127 13 13 TRP CB C 28.156 0.12 1 128 13 13 TRP CD1 C 126.322 0.12 1 129 13 13 TRP CE3 C 118.436 0.12 1 130 13 13 TRP CZ2 C 111.753 0.12 1 131 13 13 TRP CZ3 C 119.518 0.12 1 132 13 13 TRP CH2 C 121.191 0.12 1 133 13 13 TRP N N 127.944 0.16 1 134 13 13 TRP NE1 N 127.620 0.16 1 135 14 14 PRO HA H 5.017 0.027 1 136 14 14 PRO HB2 H 2.050 0.027 2 137 14 14 PRO HB3 H 2.747 0.027 2 138 14 14 PRO HG2 H 1.520 0.027 2 139 14 14 PRO HG3 H 2.035 0.027 2 140 14 14 PRO HD2 H 3.883 0.027 2 141 14 14 PRO HD3 H 3.508 0.027 2 142 14 14 PRO CA C 61.923 0.12 1 143 14 14 PRO CB C 37.489 0.12 1 144 14 14 PRO CG C 24.494 0.12 1 145 14 14 PRO CD C 51.211 0.12 1 146 15 15 ALA H H 9.140 0.027 1 147 15 15 ALA HA H 5.362 0.027 1 148 15 15 ALA HB H 1.057 0.027 1 149 15 15 ALA CA C 50.207 0.12 1 150 15 15 ALA CB C 24.492 0.12 1 151 15 15 ALA N N 116.293 0.16 1 152 16 16 LEU H H 8.848 0.027 1 153 16 16 LEU HA H 4.817 0.027 1 154 16 16 LEU HB2 H 1.506 0.027 2 155 16 16 LEU HB3 H 1.058 0.027 2 156 16 16 LEU HG H 1.495 0.027 1 157 16 16 LEU HD1 H 0.657 0.027 1 158 16 16 LEU HD2 H 0.625 0.027 1 159 16 16 LEU CA C 52.667 0.12 1 160 16 16 LEU CB C 45.505 0.12 1 161 16 16 LEU CG C 26.045 0.12 1 162 16 16 LEU CD1 C 26.105 0.12 2 163 16 16 LEU CD2 C 23.651 0.12 2 164 16 16 LEU N N 115.829 0.16 1 165 17 17 LEU H H 8.694 0.027 1 166 17 17 LEU HA H 5.093 0.027 1 167 17 17 LEU HB2 H 2.024 0.027 2 168 17 17 LEU HB3 H 1.188 0.027 2 169 17 17 LEU HG H 1.347 0.027 1 170 17 17 LEU HD1 H 0.980 0.027 1 171 17 17 LEU HD2 H 0.604 0.027 1 172 17 17 LEU CA C 53.647 0.12 1 173 17 17 LEU CB C 43.727 0.12 1 174 17 17 LEU CG C 27.708 0.12 1 175 17 17 LEU CD1 C 23.122 0.12 2 176 17 17 LEU CD2 C 27.317 0.12 2 177 17 17 LEU N N 122.182 0.16 1 178 18 18 LYS H H 9.640 0.027 1 179 18 18 LYS HA H 4.907 0.027 1 180 18 18 LYS HB2 H 1.376 0.027 2 181 18 18 LYS HB3 H 1.949 0.027 2 182 18 18 LYS HG2 H 0.864 0.027 2 183 18 18 LYS HG3 H 0.864 0.027 2 184 18 18 LYS HD2 H 1.583 0.027 2 185 18 18 LYS HD3 H 1.736 0.027 2 186 18 18 LYS HE2 H 3.160 0.027 2 187 18 18 LYS HE3 H 2.963 0.027 2 188 18 18 LYS CA C 53.666 0.12 1 189 18 18 LYS CB C 33.955 0.12 1 190 18 18 LYS CG C 23.357 0.12 1 191 18 18 LYS CD C 28.728 0.12 1 192 18 18 LYS CE C 42.807 0.12 1 193 18 18 LYS N N 129.077 0.16 1 194 19 19 GLN H H 9.953 0.027 1 195 19 19 GLN HA H 4.543 0.027 1 196 19 19 GLN HB2 H 2.318 0.027 2 197 19 19 GLN HB3 H 2.170 0.027 2 198 19 19 GLN HG2 H 2.323 0.027 2 199 19 19 GLN HG3 H 2.091 0.027 2 200 19 19 GLN HE21 H 8.792 0.027 2 201 19 19 GLN HE22 H 6.766 0.027 2 202 19 19 GLN CA C 57.041 0.12 1 203 19 19 GLN CB C 31.027 0.12 1 204 19 19 GLN CG C 37.229 0.12 1 205 19 19 GLN N N 128.905 0.16 1 206 19 19 GLN NE2 N 112.120 0.16 1 207 20 20 GLN H H 9.647 0.027 1 208 20 20 GLN HA H 4.134 0.027 1 209 20 20 GLN HB2 H 1.976 0.027 2 210 20 20 GLN HB3 H 1.976 0.027 2 211 20 20 GLN HG2 H 2.416 0.027 2 212 20 20 GLN HG3 H 2.416 0.027 2 213 20 20 GLN HE21 H 6.810 0.027 2 214 20 20 GLN HE22 H 7.409 0.027 2 215 20 20 GLN CA C 57.057 0.12 1 216 20 20 GLN CB C 28.463 0.12 1 217 20 20 GLN CG C 33.252 0.12 1 218 20 20 GLN N N 123.028 0.16 1 219 20 20 GLN NE2 N 110.601 0.16 1 220 21 21 GLY H H 8.849 0.027 1 221 21 21 GLY HA2 H 3.990 0.027 2 222 21 21 GLY HA3 H 3.809 0.027 2 223 21 21 GLY CA C 45.522 0.12 1 224 21 21 GLY N N 110.076 0.16 1 225 22 22 CYS H H 7.630 0.027 1 226 22 22 CYS HA H 4.762 0.027 1 227 22 22 CYS HB2 H 2.917 0.027 2 228 22 22 CYS HB3 H 3.043 0.027 2 229 22 22 CYS CA C 56.960 0.12 1 230 22 22 CYS CB C 29.736 0.12 1 231 22 22 CYS N N 116.427 0.16 1 232 23 23 ASN H H 9.265 0.027 1 233 23 23 ASN HA H 4.822 0.027 1 234 23 23 ASN HB2 H 2.697 0.027 2 235 23 23 ASN HB3 H 2.719 0.027 2 236 23 23 ASN HD21 H 7.130 0.027 2 237 23 23 ASN HD22 H 7.602 0.027 2 238 23 23 ASN CA C 53.277 0.12 1 239 23 23 ASN CB C 39.454 0.12 1 240 23 23 ASN N N 121.705 0.16 1 241 23 23 ASN ND2 N 113.679 0.16 1 242 24 24 GLU H H 8.099 0.027 1 243 24 24 GLU HA H 4.638 0.027 1 244 24 24 GLU HB2 H 2.028 0.027 2 245 24 24 GLU HB3 H 1.913 0.027 2 246 24 24 GLU HG2 H 2.157 0.027 2 247 24 24 GLU HG3 H 2.157 0.027 2 248 24 24 GLU CA C 56.178 0.12 1 249 24 24 GLU CB C 30.212 0.12 1 250 24 24 GLU CG C 36.470 0.12 1 251 24 24 GLU N N 120.297 0.16 1 252 25 25 LEU H H 11.500 0.027 1 253 25 25 LEU HA H 4.807 0.027 1 254 25 25 LEU HB2 H 1.000 0.027 2 255 25 25 LEU HB3 H 1.583 0.027 2 256 25 25 LEU HD1 H 0.737 0.027 1 257 25 25 LEU HD2 H 2.046 0.027 1 258 25 25 LEU CA C 56.000 0.12 1 259 25 25 LEU CB C 44.764 0.12 1 260 25 25 LEU CD1 C 26.500 0.12 2 261 25 25 LEU CD2 C 26.475 0.12 2 262 25 25 LEU N N 130.000 0.16 1 263 26 26 LEU H H 8.374 0.027 1 264 26 26 LEU HA H 5.110 0.027 1 265 26 26 LEU HB2 H 1.553 0.027 2 266 26 26 LEU HB3 H 1.667 0.027 2 267 26 26 LEU HG H 1.498 0.027 1 268 26 26 LEU HD1 H 0.701 0.027 1 269 26 26 LEU HD2 H 0.904 0.027 1 270 26 26 LEU CA C 50.796 0.12 1 271 26 26 LEU CB C 44.144 0.12 1 272 26 26 LEU CG C 27.279 0.12 1 273 26 26 LEU CD1 C 25.452 0.12 2 274 26 26 LEU CD2 C 24.827 0.12 2 275 26 26 LEU N N 120.796 0.16 1 276 27 27 PRO HA H 4.547 0.027 1 277 27 27 PRO HB2 H 1.969 0.027 2 278 27 27 PRO HB3 H 1.914 0.027 2 279 27 27 PRO HG2 H 2.347 0.027 2 280 27 27 PRO HG3 H 1.906 0.027 2 281 27 27 PRO HD2 H 3.941 0.027 2 282 27 27 PRO HD3 H 3.782 0.027 2 283 27 27 PRO CA C 61.833 0.12 1 284 27 27 PRO CB C 33.586 0.12 1 285 27 27 PRO CG C 27.002 0.12 1 286 27 27 PRO CD C 50.788 0.12 1 287 28 28 LEU H H 8.800 0.027 1 288 28 28 LEU HA H 4.605 0.027 1 289 28 28 LEU HB2 H 1.214 0.027 2 290 28 28 LEU HB3 H 1.983 0.027 2 291 28 28 LEU HG H 0.899 0.027 1 292 28 28 LEU HD1 H 1.577 0.027 1 293 28 28 LEU HD2 H 0.743 0.027 1 294 28 28 LEU CA C 52.864 0.12 1 295 28 28 LEU CB C 44.150 0.12 1 296 28 28 LEU CG C 28.173 0.12 1 297 28 28 LEU CD1 C 25.789 0.12 2 298 28 28 LEU CD2 C 23.904 0.12 2 299 28 28 LEU N N 124.341 0.16 1 300 29 29 ARG H H 9.162 0.027 1 301 29 29 ARG HA H 4.089 0.027 1 302 29 29 ARG HB2 H 1.940 0.027 2 303 29 29 ARG HB3 H 1.940 0.027 2 304 29 29 ARG HG2 H 1.592 0.027 2 305 29 29 ARG HG3 H 1.722 0.027 2 306 29 29 ARG HD2 H 3.222 0.027 2 307 29 29 ARG HD3 H 3.222 0.027 2 308 29 29 ARG HE H 7.525 0.027 1 309 29 29 ARG CA C 59.551 0.12 1 310 29 29 ARG CB C 31.023 0.12 1 311 29 29 ARG CG C 28.975 0.12 1 312 29 29 ARG CD C 43.179 0.12 1 313 29 29 ARG N N 122.474 0.16 1 314 29 29 ARG NE N 83.479 0.16 1 315 30 30 THR H H 7.545 0.027 1 316 30 30 THR HA H 4.169 0.027 1 317 30 30 THR HB H 4.288 0.027 1 318 30 30 THR HG2 H 1.060 0.027 1 319 30 30 THR CA C 58.038 0.12 1 320 30 30 THR CB C 74.080 0.12 1 321 30 30 THR CG2 C 21.479 0.12 1 322 30 30 THR N N 102.557 0.16 1 323 31 31 ASN H H 8.203 0.027 1 324 31 31 ASN HA H 3.459 0.027 1 325 31 31 ASN HB2 H 2.604 0.027 2 326 31 31 ASN HB3 H 2.574 0.027 2 327 31 31 ASN HD21 H 7.501 0.027 2 328 31 31 ASN HD22 H 6.979 0.027 2 329 31 31 ASN CA C 55.517 0.12 1 330 31 31 ASN CB C 38.857 0.12 1 331 31 31 ASN N N 116.478 0.16 1 332 31 31 ASN ND2 N 111.512 0.16 1 333 32 32 ASP H H 7.814 0.027 1 334 32 32 ASP HA H 4.244 0.027 1 335 32 32 ASP HB2 H 2.471 0.027 2 336 32 32 ASP HB3 H 2.471 0.027 2 337 32 32 ASP CA C 57.233 0.12 1 338 32 32 ASP CB C 40.099 0.12 1 339 32 32 ASP N N 117.344 0.16 1 340 33 33 ASP H H 7.421 0.027 1 341 33 33 ASP HA H 4.359 0.027 1 342 33 33 ASP HB2 H 2.745 0.027 2 343 33 33 ASP HB3 H 2.810 0.027 2 344 33 33 ASP CA C 57.117 0.12 1 345 33 33 ASP CB C 41.106 0.12 1 346 33 33 ASP N N 118.366 0.16 1 347 34 34 TRP H H 7.202 0.027 1 348 34 34 TRP HA H 4.537 0.027 1 349 34 34 TRP HB2 H 3.326 0.027 2 350 34 34 TRP HB3 H 3.048 0.027 2 351 34 34 TRP HD1 H 7.223 0.027 1 352 34 34 TRP HE1 H 10.019 0.027 1 353 34 34 TRP HE3 H 7.383 0.027 1 354 34 34 TRP HZ2 H 7.522 0.027 1 355 34 34 TRP HZ3 H 6.672 0.027 1 356 34 34 TRP HH2 H 7.329 0.027 1 357 34 34 TRP CA C 59.080 0.12 1 358 34 34 TRP CB C 30.344 0.12 1 359 34 34 TRP CD1 C 124.901 0.12 1 360 34 34 TRP CE3 C 118.343 0.12 1 361 34 34 TRP CZ2 C 112.531 0.12 1 362 34 34 TRP CZ3 C 119.193 0.12 1 363 34 34 TRP CH2 C 122.720 0.12 1 364 34 34 TRP N N 121.477 0.16 1 365 34 34 TRP NE1 N 127.840 0.16 1 366 35 35 GLN H H 8.475 0.027 1 367 35 35 GLN HA H 3.671 0.027 1 368 35 35 GLN HB2 H 2.103 0.027 2 369 35 35 GLN HB3 H 2.103 0.027 2 370 35 35 GLN HG2 H 2.569 0.027 2 371 35 35 GLN HG3 H 2.481 0.027 2 372 35 35 GLN HE21 H 7.492 0.027 2 373 35 35 GLN HE22 H 6.892 0.027 2 374 35 35 GLN CA C 58.779 0.12 1 375 35 35 GLN CB C 27.545 0.12 1 376 35 35 GLN CG C 33.636 0.12 1 377 35 35 GLN N N 117.649 0.16 1 378 35 35 GLN NE2 N 111.737 0.16 1 379 36 36 ARG H H 7.930 0.027 1 380 36 36 ARG HA H 3.919 0.027 1 381 36 36 ARG HB2 H 1.873 0.027 2 382 36 36 ARG HB3 H 1.873 0.027 2 383 36 36 ARG HG2 H 1.569 0.027 2 384 36 36 ARG HG3 H 1.736 0.027 2 385 36 36 ARG HD2 H 3.238 0.027 2 386 36 36 ARG HD3 H 3.175 0.027 2 387 36 36 ARG CA C 59.200 0.12 1 388 36 36 ARG CB C 30.220 0.12 1 389 36 36 ARG CG C 27.990 0.12 1 390 36 36 ARG CD C 43.041 0.12 1 391 36 36 ARG N N 118.295 0.16 1 392 37 37 PHE H H 7.942 0.027 1 393 37 37 PHE HA H 4.158 0.027 1 394 37 37 PHE HB2 H 3.103 0.027 2 395 37 37 PHE HB3 H 3.103 0.027 2 396 37 37 PHE HD1 H 6.829 0.027 3 397 37 37 PHE HD2 H 6.829 0.027 3 398 37 37 PHE HE1 H 6.864 0.027 3 399 37 37 PHE HE2 H 6.864 0.027 3 400 37 37 PHE CA C 61.157 0.12 1 401 37 37 PHE CB C 38.568 0.12 1 402 37 37 PHE CD1 C 129.800 0.12 3 403 37 37 PHE CD2 C 129.800 0.12 3 404 37 37 PHE CE1 C 128.477 0.12 3 405 37 37 PHE CE2 C 128.477 0.12 3 406 37 37 PHE N N 120.290 0.16 1 407 38 38 CYS H H 7.941 0.027 1 408 38 38 CYS HA H 3.574 0.027 1 409 38 38 CYS HB2 H 2.524 0.027 2 410 38 38 CYS HB3 H 2.409 0.027 2 411 38 38 CYS CA C 62.258 0.12 1 412 38 38 CYS CB C 26.745 0.12 1 413 38 38 CYS N N 114.950 0.16 1 414 39 39 ALA H H 7.454 0.027 1 415 39 39 ALA HA H 4.086 0.027 1 416 39 39 ALA HB H 1.350 0.027 1 417 39 39 ALA CA C 52.854 0.12 1 418 39 39 ALA CB C 18.511 0.12 1 419 39 39 ALA N N 119.389 0.16 1 420 40 40 ASP H H 7.123 0.027 1 421 40 40 ASP HA H 4.534 0.027 1 422 40 40 ASP HB2 H 2.489 0.027 2 423 40 40 ASP HB3 H 2.528 0.027 2 424 40 40 ASP CA C 53.744 0.12 1 425 40 40 ASP CB C 41.439 0.12 1 426 40 40 ASP N N 116.473 0.16 1 427 41 41 SER H H 8.264 0.027 1 428 41 41 SER HA H 4.213 0.027 1 429 41 41 SER HB2 H 3.762 0.027 2 430 41 41 SER HB3 H 3.762 0.027 2 431 41 41 SER CA C 59.146 0.12 1 432 41 41 SER CB C 63.003 0.12 1 433 41 41 SER N N 117.490 0.16 1 434 42 42 LYS H H 8.183 0.027 1 435 42 42 LYS HA H 3.995 0.027 1 436 42 42 LYS HB2 H 1.641 0.027 2 437 42 42 LYS HB3 H 1.641 0.027 2 438 42 42 LYS HG2 H 1.283 0.027 2 439 42 42 LYS HG3 H 1.283 0.027 2 440 42 42 LYS HD2 H 1.589 0.027 2 441 42 42 LYS HD3 H 1.589 0.027 2 442 42 42 LYS HE2 H 2.943 0.027 2 443 42 42 LYS HE3 H 2.943 0.027 2 444 42 42 LYS CA C 57.203 0.12 1 445 42 42 LYS CB C 31.605 0.12 1 446 42 42 LYS CG C 24.418 0.12 1 447 42 42 LYS CD C 28.592 0.12 1 448 42 42 LYS CE C 41.668 0.12 1 449 42 42 LYS N N 119.406 0.16 1 450 43 43 HIS H H 7.788 0.027 1 451 43 43 HIS HA H 4.638 0.027 1 452 43 43 HIS HB2 H 2.812 0.027 2 453 43 43 HIS HB3 H 2.606 0.027 2 454 43 43 HIS HD2 H 7.035 0.027 1 455 43 43 HIS CA C 54.264 0.12 1 456 43 43 HIS CB C 29.420 0.12 1 457 43 43 HIS CD2 C 117.399 0.12 1 458 43 43 HIS N N 116.142 0.16 1 459 44 44 LEU H H 8.199 0.027 1 460 44 44 LEU HA H 4.384 0.027 1 461 44 44 LEU HB2 H 1.534 0.027 2 462 44 44 LEU HG H 1.312 0.027 1 463 44 44 LEU HD1 H 0.867 0.027 1 464 44 44 LEU HD2 H 0.787 0.027 1 465 44 44 LEU CA C 54.130 0.12 1 466 44 44 LEU CB C 42.964 0.12 1 467 44 44 LEU CG C 26.740 0.12 1 468 44 44 LEU CD1 C 24.415 0.12 2 469 44 44 LEU CD2 C 23.851 0.12 2 470 44 44 LEU N N 122.423 0.16 1 471 45 45 LEU H H 8.242 0.027 1 472 45 45 LEU HA H 4.635 0.027 1 473 45 45 LEU HB2 H 1.794 0.027 2 474 45 45 LEU HB3 H 1.476 0.027 2 475 45 45 LEU HG H 1.931 0.027 1 476 45 45 LEU HD1 H 1.451 0.027 1 477 45 45 LEU HD2 H 1.416 0.027 1 478 45 45 LEU CA C 54.359 0.12 1 479 45 45 LEU CB C 42.665 0.12 1 480 45 45 LEU CG C 27.534 0.12 1 481 45 45 LEU CD1 C 23.986 0.12 2 482 45 45 LEU CD2 C 26.563 0.12 2 483 45 45 LEU N N 123.983 0.16 1 484 46 46 GLN H H 9.186 0.027 1 485 46 46 GLN HA H 4.422 0.027 1 486 46 46 GLN HB2 H 1.995 0.027 2 487 46 46 GLN HB3 H 1.995 0.027 2 488 46 46 GLN HG2 H 2.341 0.027 2 489 46 46 GLN HG3 H 2.198 0.027 2 490 46 46 GLN HE21 H 7.840 0.027 2 491 46 46 GLN HE22 H 6.891 0.027 2 492 46 46 GLN CA C 53.338 0.12 1 493 46 46 GLN CB C 32.903 0.12 1 494 46 46 GLN CG C 33.735 0.12 1 495 46 46 GLN N N 121.430 0.16 1 496 46 46 GLN NE2 N 111.867 0.16 1 497 47 47 TYR H H 7.849 0.027 1 498 47 47 TYR HA H 4.107 0.027 1 499 47 47 TYR HB2 H 2.876 0.027 2 500 47 47 TYR HB3 H 2.876 0.027 2 501 47 47 TYR HD1 H 6.927 0.027 3 502 47 47 TYR HD2 H 6.927 0.027 3 503 47 47 TYR HE1 H 6.792 0.027 3 504 47 47 TYR HE2 H 6.792 0.027 3 505 47 47 TYR CA C 57.151 0.12 1 506 47 47 TYR CB C 36.549 0.12 1 507 47 47 TYR CD1 C 130.701 0.12 3 508 47 47 TYR CD2 C 130.701 0.12 3 509 47 47 TYR CE1 C 116.011 0.12 3 510 47 47 TYR CE2 C 116.011 0.12 3 511 47 47 TYR N N 119.296 0.16 1 512 48 48 GLY H H 9.180 0.027 1 513 48 48 GLY HA2 H 3.290 0.027 2 514 48 48 GLY HA3 H 4.386 0.027 2 515 48 48 GLY CA C 44.320 0.12 1 516 48 48 GLY N N 112.750 0.16 1 517 49 49 ASP H H 8.404 0.027 1 518 49 49 ASP HA H 4.692 0.027 1 519 49 49 ASP HB2 H 2.985 0.027 2 520 49 49 ASP HB3 H 2.739 0.027 2 521 49 49 ASP CA C 56.789 0.12 1 522 49 49 ASP CB C 41.099 0.12 1 523 49 49 ASP N N 125.058 0.16 1 524 50 50 LYS H H 8.371 0.027 1 525 50 50 LYS HA H 5.918 0.027 1 526 50 50 LYS HB2 H 1.767 0.027 2 527 50 50 LYS HB3 H 1.880 0.027 2 528 50 50 LYS HG2 H 1.456 0.027 2 529 50 50 LYS HG3 H 1.353 0.027 2 530 50 50 LYS HE2 H 2.779 0.027 2 531 50 50 LYS HE3 H 2.835 0.027 2 532 50 50 LYS CA C 55.067 0.12 1 533 50 50 LYS CB C 38.111 0.12 1 534 50 50 LYS CG C 25.027 0.12 1 535 50 50 LYS CE C 41.509 0.12 1 536 50 50 LYS N N 117.473 0.16 1 537 51 51 LEU H H 9.385 0.027 1 538 51 51 LEU HA H 5.209 0.027 1 539 51 51 LEU HB2 H 1.233 0.027 2 540 51 51 LEU HB3 H 0.611 0.027 2 541 51 51 LEU HG H 1.027 0.027 1 542 51 51 LEU HD1 H 0.318 0.027 2 543 51 51 LEU HD2 H -1.090 0.027 2 544 51 51 LEU CA C 52.751 0.12 1 545 51 51 LEU CB C 46.421 0.12 1 546 51 51 LEU CG C 26.247 0.12 1 547 51 51 LEU CD1 C 24.638 0.12 2 548 51 51 LEU CD2 C 24.266 0.12 2 549 51 51 LEU N N 124.425 0.16 1 550 52 52 VAL H H 8.814 0.027 1 551 52 52 VAL HA H 4.828 0.027 1 552 52 52 VAL HB H 1.905 0.027 1 553 52 52 VAL HG1 H 0.899 0.027 2 554 52 52 VAL HG2 H 0.859 0.027 2 555 52 52 VAL CA C 60.093 0.12 1 556 52 52 VAL CB C 33.815 0.12 1 557 52 52 VAL CG1 C 19.552 0.12 2 558 52 52 VAL CG2 C 20.363 0.12 2 559 52 52 VAL N N 120.592 0.16 1 560 53 53 ASP H H 9.220 0.027 1 561 53 53 ASP HA H 5.053 0.027 1 562 53 53 ASP HB2 H 3.610 0.027 2 563 53 53 ASP HB3 H 2.097 0.027 2 564 53 53 ASP CA C 51.278 0.12 1 565 53 53 ASP CB C 42.511 0.12 1 566 53 53 ASP N N 126.710 0.16 1 567 54 54 SER H H 7.655 0.027 1 568 54 54 SER HA H 3.840 0.027 1 569 54 54 SER HB2 H 3.840 0.027 2 570 54 54 SER HB3 H 3.766 0.027 2 571 54 54 SER CA C 61.437 0.12 1 572 54 54 SER CB C 63.391 0.12 1 573 54 54 SER N N 109.455 0.16 1 574 55 55 ASN H H 8.337 0.027 1 575 55 55 ASN HA H 4.847 0.027 1 576 55 55 ASN HB2 H 2.362 0.027 2 577 55 55 ASN HB3 H 2.254 0.027 2 578 55 55 ASN HD21 H 6.912 0.027 2 579 55 55 ASN HD22 H 7.777 0.027 2 580 55 55 ASN CA C 52.313 0.12 1 581 55 55 ASN CB C 38.405 0.12 1 582 55 55 ASN N N 119.682 0.16 1 583 55 55 ASN ND2 N 112.374 0.16 1 584 56 56 PHE H H 8.618 0.027 1 585 56 56 PHE HA H 3.767 0.027 1 586 56 56 PHE HB2 H 3.414 0.027 2 587 56 56 PHE HB3 H 3.880 0.027 2 588 56 56 PHE HD1 H 7.103 0.027 3 589 56 56 PHE HD2 H 7.103 0.027 3 590 56 56 PHE HE1 H 7.264 0.027 3 591 56 56 PHE HE2 H 7.264 0.027 3 592 56 56 PHE HZ H 7.066 0.027 1 593 56 56 PHE CA C 59.969 0.12 1 594 56 56 PHE CB C 34.529 0.12 1 595 56 56 PHE CD1 C 129.331 0.12 3 596 56 56 PHE CE1 C 129.140 0.12 3 597 56 56 PHE CZ C 126.400 0.12 1 598 56 56 PHE N N 113.631 0.16 1 599 57 57 HIS H H 8.099 0.027 1 600 57 57 HIS HA H 4.770 0.027 1 601 57 57 HIS HB2 H 2.767 0.027 2 602 57 57 HIS HB3 H 3.396 0.027 2 603 57 57 HIS HD2 H 6.948 0.027 1 604 57 57 HIS CA C 53.667 0.12 1 605 57 57 HIS CB C 28.373 0.12 1 606 57 57 HIS CD2 C 116.780 0.12 1 607 57 57 HIS N N 115.033 0.16 1 608 58 58 CYS H H 7.730 0.027 1 609 58 58 CYS HA H 5.747 0.027 1 610 58 58 CYS HB2 H 2.659 0.027 2 611 58 58 CYS HB3 H 2.431 0.027 2 612 58 58 CYS CA C 55.825 0.12 1 613 58 58 CYS CB C 31.195 0.12 1 614 58 58 CYS N N 115.638 0.16 1 615 59 59 PHE H H 9.070 0.027 1 616 59 59 PHE HA H 5.120 0.027 1 617 59 59 PHE HB2 H 2.595 0.027 2 618 59 59 PHE HB3 H 2.762 0.027 2 619 59 59 PHE HD1 H 6.416 0.027 3 620 59 59 PHE HD2 H 6.416 0.027 3 621 59 59 PHE HE1 H 6.548 0.027 3 622 59 59 PHE HE2 H 6.548 0.027 3 623 59 59 PHE HZ H 6.674 0.027 1 624 59 59 PHE CA C 55.553 0.12 1 625 59 59 PHE CB C 42.691 0.12 1 626 59 59 PHE CD1 C 129.191 0.12 3 627 59 59 PHE CD2 C 129.191 0.12 3 628 59 59 PHE CE1 C 128.854 0.12 3 629 59 59 PHE CE2 C 128.854 0.12 3 630 59 59 PHE CZ C 126.700 0.12 1 631 59 59 PHE N N 120.820 0.16 1 632 60 60 VAL H H 9.617 0.027 1 633 60 60 VAL HA H 5.401 0.027 1 634 60 60 VAL HB H 1.994 0.027 1 635 60 60 VAL HG1 H 0.880 0.027 2 636 60 60 VAL HG2 H 0.893 0.027 2 637 60 60 VAL CA C 59.576 0.12 1 638 60 60 VAL CB C 35.838 0.12 1 639 60 60 VAL CG1 C 20.765 0.12 2 640 60 60 VAL CG2 C 21.709 0.12 2 641 60 60 VAL N N 121.853 0.16 1 642 61 61 LEU H H 8.017 0.027 1 643 61 61 LEU HA H 3.810 0.027 1 644 61 61 LEU HB2 H 1.416 0.027 2 645 61 61 LEU HB3 H -0.825 0.027 2 646 61 61 LEU HG H 1.020 0.027 1 647 61 61 LEU HD1 H 0.447 0.027 2 648 61 61 LEU HD2 H -0.173 0.027 2 649 61 61 LEU CA C 54.018 0.12 1 650 61 61 LEU CB C 40.085 0.12 1 651 61 61 LEU CG C 26.484 0.12 1 652 61 61 LEU CD1 C 25.960 0.12 2 653 61 61 LEU CD2 C 21.378 0.12 2 654 61 61 LEU N N 130.825 0.16 1 655 62 62 GLU H H 7.873 0.027 1 656 62 62 GLU HA H 4.786 0.027 1 657 62 62 GLU HB2 H 1.863 0.027 2 658 62 62 GLU HB3 H 2.205 0.027 2 659 62 62 GLU HG2 H 2.115 0.027 2 660 62 62 GLU HG3 H 2.158 0.027 2 661 62 62 GLU CA C 55.221 0.12 1 662 62 62 GLU CB C 31.201 0.12 1 663 62 62 GLU CG C 36.349 0.12 1 664 62 62 GLU N N 125.911 0.16 1 665 63 63 GLU H H 8.910 0.027 1 666 63 63 GLU HA H 3.264 0.027 1 667 63 63 GLU HB2 H 1.786 0.027 2 668 63 63 GLU HB3 H 1.786 0.027 2 669 63 63 GLU HG2 H 1.939 0.027 2 670 63 63 GLU HG3 H 1.939 0.027 2 671 63 63 GLU CA C 58.426 0.12 1 672 63 63 GLU CB C 28.640 0.12 1 673 63 63 GLU CG C 36.197 0.12 1 674 63 63 GLU N N 117.674 0.16 1 675 64 64 ASP H H 7.794 0.027 1 676 64 64 ASP HA H 4.425 0.027 1 677 64 64 ASP HB2 H 3.058 0.027 2 678 64 64 ASP HB3 H 2.653 0.027 2 679 64 64 ASP CA C 53.073 0.12 1 680 64 64 ASP CB C 39.028 0.12 1 681 64 64 ASP N N 116.721 0.16 1 682 65 65 ALA H H 8.754 0.027 1 683 65 65 ALA HA H 3.791 0.027 1 684 65 65 ALA HB H 1.532 0.027 1 685 65 65 ALA CA C 53.352 0.12 1 686 65 65 ALA CB C 16.478 0.12 1 687 65 65 ALA N N 117.282 0.16 1 688 66 66 HIS H H 8.018 0.027 1 689 66 66 HIS HA H 4.933 0.027 1 690 66 66 HIS HB2 H 3.028 0.027 2 691 66 66 HIS HB3 H 3.065 0.027 2 692 66 66 HIS HD2 H 7.443 0.027 1 693 66 66 HIS CA C 53.487 0.12 1 694 66 66 HIS CB C 31.418 0.12 1 695 66 66 HIS CD2 C 118.440 0.12 1 696 66 66 HIS N N 114.557 0.16 1 697 67 67 TRP H H 8.830 0.027 1 698 67 67 TRP HA H 4.965 0.027 1 699 67 67 TRP HB2 H 2.785 0.027 2 700 67 67 TRP HB3 H 3.217 0.027 2 701 67 67 TRP HD1 H 7.489 0.027 1 702 67 67 TRP HE1 H 10.610 0.027 1 703 67 67 TRP HZ2 H 7.679 0.027 1 704 67 67 TRP HZ3 H 7.057 0.027 1 705 67 67 TRP HH2 H 6.863 0.027 1 706 67 67 TRP CA C 56.101 0.12 1 707 67 67 TRP CB C 29.101 0.12 1 708 67 67 TRP CD1 C 125.839 0.12 1 709 67 67 TRP CZ2 C 112.580 0.12 1 710 67 67 TRP CZ3 C 121.044 0.12 1 711 67 67 TRP CH2 C 120.945 0.12 1 712 67 67 TRP N N 122.189 0.16 1 713 67 67 TRP NE1 N 128.809 0.16 1 714 68 68 HIS H H 9.716 0.027 1 715 68 68 HIS HA H 5.331 0.027 1 716 68 68 HIS HB2 H 3.236 0.027 2 717 68 68 HIS HB3 H 3.091 0.027 2 718 68 68 HIS CA C 52.769 0.12 1 719 68 68 HIS CB C 30.863 0.12 1 720 68 68 HIS N N 121.150 0.16 1 721 69 69 PRO HA H 4.136 0.027 1 722 69 69 PRO HB2 H 1.749 0.027 2 723 69 69 PRO HB3 H 2.119 0.027 2 724 69 69 PRO HG2 H 1.475 0.027 2 725 69 69 PRO HG3 H 2.171 0.027 2 726 69 69 PRO HD2 H 3.912 0.027 2 727 69 69 PRO HD3 H 3.888 0.027 2 728 69 69 PRO CA C 63.308 0.12 1 729 69 69 PRO CB C 32.150 0.12 1 730 69 69 PRO CG C 27.838 0.12 1 731 69 69 PRO CD C 51.049 0.12 1 732 70 70 ALA H H 7.996 0.027 1 733 70 70 ALA HA H 4.647 0.027 1 734 70 70 ALA HB H 1.229 0.027 1 735 70 70 ALA CA C 49.202 0.12 1 736 70 70 ALA CB C 22.054 0.12 1 737 70 70 ALA N N 127.160 0.16 1 738 71 71 ALA H H 8.169 0.027 1 739 71 71 ALA HA H 4.368 0.027 1 740 71 71 ALA HB H 1.336 0.027 1 741 71 71 ALA CA C 50.977 0.12 1 742 71 71 ALA CB C 16.927 0.12 1 743 71 71 ALA N N 123.790 0.16 1 744 72 72 PRO HA H 4.651 0.027 1 745 72 72 PRO HB2 H 1.993 0.027 2 746 72 72 PRO HB3 H 2.350 0.027 2 747 72 72 PRO HG2 H 1.942 0.027 2 748 72 72 PRO HG3 H 2.007 0.027 2 749 72 72 PRO HD2 H 3.630 0.027 2 750 72 72 PRO HD3 H 3.681 0.027 2 751 72 72 PRO CA C 60.897 0.12 1 752 72 72 PRO CB C 32.441 0.12 1 753 72 72 PRO CG C 27.632 0.12 1 754 72 72 PRO CD C 49.679 0.12 1 755 73 73 LEU H H 8.522 0.027 1 756 73 73 LEU HA H 4.604 0.027 1 757 73 73 LEU HB2 H 1.783 0.027 2 758 73 73 LEU HB3 H 1.207 0.027 2 759 73 73 LEU HG H 1.757 0.027 1 760 73 73 LEU HD1 H 0.669 0.027 2 761 73 73 LEU HD2 H 0.840 0.027 2 762 73 73 LEU CA C 51.881 0.12 1 763 73 73 LEU CB C 44.114 0.12 1 764 73 73 LEU CG C 25.924 0.12 1 765 73 73 LEU CD1 C 26.189 0.12 2 766 73 73 LEU CD2 C 24.695 0.12 2 767 73 73 LEU N N 123.695 0.16 1 768 74 74 PRO HA H 4.684 0.027 1 769 74 74 PRO HB2 H 2.352 0.027 2 770 74 74 PRO HB3 H 1.924 0.027 2 771 74 74 PRO HG2 H 2.006 0.027 2 772 74 74 PRO HG3 H 1.941 0.027 2 773 74 74 PRO HD2 H 3.989 0.027 2 774 74 74 PRO HD3 H 3.615 0.027 2 775 74 74 PRO CA C 62.319 0.12 1 776 74 74 PRO CB C 30.757 0.12 1 777 74 74 PRO CG C 27.557 0.12 1 778 74 74 PRO CD C 50.423 0.12 1 779 75 75 PRO HA H 3.792 0.027 1 780 75 75 PRO HB2 H 1.783 0.027 2 781 75 75 PRO HB3 H 2.040 0.027 2 782 75 75 PRO HG2 H 1.930 0.027 2 783 75 75 PRO HG3 H 2.036 0.027 2 784 75 75 PRO HD2 H 3.657 0.027 2 785 75 75 PRO HD3 H 3.657 0.027 2 786 75 75 PRO CA C 65.344 0.12 1 787 75 75 PRO CB C 31.585 0.12 1 788 75 75 PRO CG C 27.017 0.12 1 789 75 75 PRO CD C 49.800 0.12 1 790 76 76 GLU H H 9.118 0.027 1 791 76 76 GLU HA H 4.208 0.027 1 792 76 76 GLU HB2 H 2.109 0.027 2 793 76 76 GLU HB3 H 1.992 0.027 2 794 76 76 GLU HG2 H 2.330 0.027 2 795 76 76 GLU HG3 H 2.278 0.027 2 796 76 76 GLU CA C 58.014 0.12 1 797 76 76 GLU CB C 28.258 0.12 1 798 76 76 GLU CG C 35.914 0.12 1 799 76 76 GLU N N 115.914 0.16 1 800 77 77 GLY H H 8.412 0.027 1 801 77 77 GLY HA2 H 3.606 0.027 2 802 77 77 GLY HA3 H 4.062 0.027 2 803 77 77 GLY CA C 46.525 0.12 1 804 77 77 GLY N N 106.935 0.16 1 805 78 78 LEU H H 7.900 0.027 1 806 78 78 LEU HA H 3.976 0.027 1 807 78 78 LEU HB2 H 1.804 0.027 2 808 78 78 LEU HB3 H 1.424 0.027 2 809 78 78 LEU HG H 1.422 0.027 1 810 78 78 LEU HD1 H 0.663 0.027 1 811 78 78 LEU HD2 H 0.654 0.027 1 812 78 78 LEU CA C 57.543 0.12 1 813 78 78 LEU CB C 41.352 0.12 1 814 78 78 LEU CG C 26.549 0.12 1 815 78 78 LEU CD1 C 23.506 0.12 2 816 78 78 LEU CD2 C 25.081 0.12 2 817 78 78 LEU N N 121.550 0.16 1 818 79 79 ASN H H 7.671 0.027 1 819 79 79 ASN HA H 4.125 0.027 1 820 79 79 ASN HB2 H 2.587 0.027 2 821 79 79 ASN HB3 H 2.835 0.027 2 822 79 79 ASN HD21 H 6.828 0.027 2 823 79 79 ASN HD22 H 7.407 0.027 2 824 79 79 ASN CA C 56.521 0.12 1 825 79 79 ASN CB C 38.000 0.12 1 826 79 79 ASN N N 115.877 0.16 1 827 79 79 ASN ND2 N 111.124 0.16 1 828 80 80 ASP H H 7.804 0.027 1 829 80 80 ASP HA H 4.380 0.027 1 830 80 80 ASP HB2 H 2.678 0.027 2 831 80 80 ASP HB3 H 2.741 0.027 2 832 80 80 ASP CA C 57.683 0.12 1 833 80 80 ASP CB C 40.122 0.12 1 834 80 80 ASP N N 118.011 0.16 1 835 81 81 LEU H H 7.778 0.027 1 836 81 81 LEU HA H 4.132 0.027 1 837 81 81 LEU HB2 H 1.569 0.027 2 838 81 81 LEU HB3 H 2.011 0.027 2 839 81 81 LEU HG H 1.933 0.027 1 840 81 81 LEU HD1 H 0.853 0.027 1 841 81 81 LEU HD2 H 0.800 0.027 1 842 81 81 LEU CA C 57.489 0.12 1 843 81 81 LEU CB C 41.970 0.12 1 844 81 81 LEU CG C 26.315 0.12 1 845 81 81 LEU CD1 C 22.898 0.12 2 846 81 81 LEU CD2 C 25.302 0.12 2 847 81 81 LEU N N 119.342 0.16 1 848 82 82 ILE H H 8.150 0.027 1 849 82 82 ILE HA H 3.831 0.027 1 850 82 82 ILE HB H 2.072 0.027 1 851 82 82 ILE HG12 H 1.480 0.027 2 852 82 82 ILE HG13 H 1.190 0.027 2 853 82 82 ILE HG2 H 0.736 0.027 1 854 82 82 ILE HD1 H 0.588 0.027 1 855 82 82 ILE CA C 62.226 0.12 1 856 82 82 ILE CB C 35.438 0.12 1 857 82 82 ILE CG1 C 27.353 0.12 1 858 82 82 ILE CG2 C 18.759 0.12 1 859 82 82 ILE CD1 C 10.527 0.12 1 860 82 82 ILE N N 120.090 0.16 1 861 83 83 ARG H H 8.737 0.027 1 862 83 83 ARG HA H 4.075 0.027 1 863 83 83 ARG HB2 H 1.985 0.027 2 864 83 83 ARG HB3 H 1.925 0.027 2 865 83 83 ARG HG2 H 1.842 0.027 2 866 83 83 ARG HG3 H 1.641 0.027 2 867 83 83 ARG HD2 H 3.186 0.027 2 868 83 83 ARG HD3 H 3.267 0.027 2 869 83 83 ARG HE H 7.330 0.027 1 870 83 83 ARG CA C 60.581 0.12 1 871 83 83 ARG CB C 30.124 0.12 1 872 83 83 ARG CG C 28.580 0.12 1 873 83 83 ARG CD C 43.093 0.12 1 874 83 83 ARG N N 121.427 0.16 1 875 83 83 ARG NE N 83.427 0.16 1 876 84 84 ALA H H 7.845 0.027 1 877 84 84 ALA HA H 4.282 0.027 1 878 84 84 ALA HB H 1.559 0.027 1 879 84 84 ALA CA C 55.041 0.12 1 880 84 84 ALA CB C 17.880 0.12 1 881 84 84 ALA N N 120.342 0.16 1 882 85 85 HIS H H 7.926 0.027 1 883 85 85 HIS HA H 4.192 0.027 1 884 85 85 HIS HB2 H 3.664 0.027 2 885 85 85 HIS HB3 H 3.368 0.027 2 886 85 85 HIS HD2 H 6.805 0.027 1 887 85 85 HIS HE1 H 7.980 0.027 1 888 85 85 HIS CA C 60.241 0.12 1 889 85 85 HIS CB C 31.781 0.12 1 890 85 85 HIS CD2 C 114.837 0.12 1 891 85 85 HIS CE1 C 136.795 0.12 1 892 85 85 HIS N N 120.906 0.16 1 893 86 86 CYS H H 8.718 0.027 1 894 86 86 CYS HA H 4.031 0.027 1 895 86 86 CYS HB2 H 3.242 0.027 2 896 86 86 CYS HB3 H 3.197 0.027 2 897 86 86 CYS CA C 64.751 0.12 1 898 86 86 CYS CB C 26.680 0.12 1 899 86 86 CYS N N 115.455 0.16 1 900 87 87 ALA H H 8.298 0.027 1 901 87 87 ALA HA H 4.232 0.027 1 902 87 87 ALA HB H 1.559 0.027 1 903 87 87 ALA CA C 54.785 0.12 1 904 87 87 ALA CB C 17.834 0.12 1 905 87 87 ALA N N 120.570 0.16 1 906 88 88 THR H H 7.769 0.027 1 907 88 88 THR HA H 4.088 0.027 1 908 88 88 THR HB H 4.240 0.027 1 909 88 88 THR HG2 H 1.309 0.027 1 910 88 88 THR CA C 65.425 0.12 1 911 88 88 THR CB C 68.646 0.12 1 912 88 88 THR CG2 C 21.505 0.12 1 913 88 88 THR N N 113.242 0.16 1 914 89 89 LEU H H 7.227 0.027 1 915 89 89 LEU HA H 4.323 0.027 1 916 89 89 LEU HB2 H 1.614 0.027 2 917 89 89 LEU HB3 H 1.614 0.027 2 918 89 89 LEU HG H 1.532 0.027 1 919 89 89 LEU HD1 H 0.763 0.027 1 920 89 89 LEU HD2 H 0.747 0.027 1 921 89 89 LEU CA C 54.463 0.12 1 922 89 89 LEU CB C 42.567 0.12 1 923 89 89 LEU CG C 26.926 0.12 1 924 89 89 LEU CD1 C 22.442 0.12 2 925 89 89 LEU CD2 C 25.330 0.12 2 926 89 89 LEU N N 118.917 0.16 1 927 90 90 GLY H H 7.732 0.027 1 928 90 90 GLY HA2 H 3.754 0.027 2 929 90 90 GLY HA3 H 4.043 0.027 2 930 90 90 GLY CA C 45.655 0.12 1 931 90 90 GLY N N 106.101 0.16 1 932 91 91 HIS H H 8.052 0.027 1 933 91 91 HIS HA H 4.832 0.027 1 934 91 91 HIS HB2 H 2.864 0.027 2 935 91 91 HIS HB3 H 3.118 0.027 2 936 91 91 HIS HD2 H 6.902 0.027 1 937 91 91 HIS CA C 54.472 0.12 1 938 91 91 HIS CB C 31.387 0.12 1 939 91 91 HIS CD2 C 117.571 0.12 1 940 91 91 HIS N N 118.030 0.16 1 941 92 92 CYS HA H 4.401 0.027 1 942 92 92 CYS HB2 H 2.867 0.027 2 943 92 92 CYS HB3 H 2.867 0.027 2 944 92 92 CYS CA C 58.613 0.12 1 945 92 92 CYS CB C 27.471 0.12 1 946 93 93 CYS H H 8.662 0.027 1 947 93 93 CYS HA H 4.753 0.027 1 948 93 93 CYS HB2 H 2.917 0.027 2 949 93 93 CYS HB3 H 3.060 0.027 2 950 93 93 CYS CA C 58.658 0.12 1 951 93 93 CYS CB C 28.550 0.12 1 952 93 93 CYS N N 123.236 0.16 1 953 94 94 THR H H 8.488 0.027 1 954 94 94 THR HA H 4.440 0.027 1 955 94 94 THR HB H 4.358 0.027 1 956 94 94 THR HG2 H 1.244 0.027 1 957 94 94 THR CA C 61.339 0.12 1 958 94 94 THR CB C 69.276 0.12 1 959 94 94 THR CG2 C 21.302 0.12 1 960 94 94 THR N N 115.599 0.16 1 961 95 95 SER H H 8.400 0.027 1 962 95 95 SER HA H 4.332 0.027 1 963 95 95 SER HB2 H 3.897 0.027 2 964 95 95 SER HB3 H 3.897 0.027 2 965 95 95 SER CA C 59.122 0.12 1 966 95 95 SER CB C 63.122 0.12 1 967 95 95 SER N N 117.252 0.16 1 968 96 96 LYS H H 8.117 0.027 1 969 96 96 LYS HA H 4.236 0.027 1 970 96 96 LYS HB2 H 1.666 0.027 2 971 96 96 LYS HB3 H 1.787 0.027 2 972 96 96 LYS HG2 H 1.324 0.027 2 973 96 96 LYS HG3 H 1.390 0.027 2 974 96 96 LYS HD2 H 1.637 0.027 2 975 96 96 LYS HD3 H 1.637 0.027 2 976 96 96 LYS HE2 H 2.948 0.027 2 977 96 96 LYS HE3 H 2.948 0.027 2 978 96 96 LYS CA C 55.736 0.12 1 979 96 96 LYS CB C 32.065 0.12 1 980 96 96 LYS CG C 24.574 0.12 1 981 96 96 LYS CD C 28.768 0.12 1 982 96 96 LYS CE C 41.771 0.12 1 983 96 96 LYS N N 120.426 0.16 1 984 97 97 MET H H 7.693 0.027 1 985 97 97 MET HA H 4.119 0.027 1 986 97 97 MET HB2 H 1.779 0.027 2 987 97 97 MET HB3 H 1.813 0.027 2 988 97 97 MET HG2 H 2.182 0.027 2 989 97 97 MET HG3 H 2.182 0.027 2 990 97 97 MET HE H 1.736 0.027 1 991 97 97 MET CA C 55.408 0.12 1 992 97 97 MET CB C 33.382 0.12 1 993 97 97 MET CG C 31.311 0.12 1 994 97 97 MET CE C 16.800 0.12 1 995 97 97 MET N N 121.176 0.16 1 996 98 98 HIS H H 8.615 0.027 1 997 98 98 HIS HA H 4.550 0.027 1 998 98 98 HIS HB2 H 3.003 0.027 2 999 98 98 HIS HB3 H 2.905 0.027 2 1000 98 98 HIS HD2 H 6.841 0.027 1 1001 98 98 HIS CA C 54.751 0.12 1 1002 98 98 HIS CB C 29.841 0.12 1 1003 98 98 HIS CD2 C 117.696 0.12 1 1004 98 98 HIS N N 122.833 0.16 1 1005 99 99 LEU H H 8.718 0.027 1 1006 99 99 LEU HA H 4.414 0.027 1 1007 99 99 LEU HB2 H 1.667 0.027 2 1008 99 99 LEU HB3 H 1.041 0.027 2 1009 99 99 LEU HG H 1.418 0.027 1 1010 99 99 LEU HD1 H 0.584 0.027 2 1011 99 99 LEU HD2 H 0.534 0.027 2 1012 99 99 LEU CA C 53.496 0.12 1 1013 99 99 LEU CB C 42.329 0.12 1 1014 99 99 LEU CG C 26.394 0.12 1 1015 99 99 LEU CD1 C 22.878 0.12 2 1016 99 99 LEU CD2 C 26.296 0.12 2 1017 99 99 LEU N N 123.629 0.16 1 1018 100 100 HIS H H 9.435 0.027 1 1019 100 100 HIS HA H 4.765 0.027 1 1020 100 100 HIS HB2 H 3.144 0.027 2 1021 100 100 HIS HB3 H 3.326 0.027 2 1022 100 100 HIS HD2 H 7.139 0.027 1 1023 100 100 HIS CA C 56.126 0.12 1 1024 100 100 HIS CB C 30.706 0.12 1 1025 100 100 HIS CD2 C 118.457 0.12 1 1026 100 100 HIS CE1 C 118.436 0.12 1 1027 100 100 HIS N N 118.871 0.16 1 1028 101 101 SER H H 7.679 0.027 1 1029 101 101 SER HA H 4.875 0.027 1 1030 101 101 SER HB2 H 4.231 0.027 2 1031 101 101 SER HB3 H 3.943 0.027 2 1032 101 101 SER CA C 55.840 0.12 1 1033 101 101 SER CB C 66.233 0.12 1 1034 101 101 SER N N 110.549 0.16 1 1035 102 102 VAL H H 8.893 0.027 1 1036 102 102 VAL HA H 3.389 0.027 1 1037 102 102 VAL HB H 1.705 0.027 1 1038 102 102 VAL HG1 H 0.567 0.027 1 1039 102 102 VAL HG2 H 0.610 0.027 1 1040 102 102 VAL CA C 67.123 0.12 1 1041 102 102 VAL CB C 31.220 0.12 1 1042 102 102 VAL CG1 C 20.900 0.12 2 1043 102 102 VAL CG2 C 23.358 0.12 2 1044 102 102 VAL N N 122.421 0.16 1 1045 103 103 MET H H 8.701 0.027 1 1046 103 103 MET HA H 4.133 0.027 1 1047 103 103 MET HB2 H 2.119 0.027 2 1048 103 103 MET HB3 H 1.974 0.027 2 1049 103 103 MET HG2 H 2.588 0.027 2 1050 103 103 MET HG3 H 2.682 0.027 2 1051 103 103 MET HE H 2.120 0.027 1 1052 103 103 MET CA C 58.420 0.12 1 1053 103 103 MET CB C 31.473 0.12 1 1054 103 103 MET CG C 32.618 0.12 1 1055 103 103 MET CE C 17.476 0.12 1 1056 103 103 MET N N 119.385 0.16 1 1057 104 104 ASP H H 8.018 0.027 1 1058 104 104 ASP HA H 4.362 0.027 1 1059 104 104 ASP HB2 H 2.897 0.027 2 1060 104 104 ASP HB3 H 2.771 0.027 2 1061 104 104 ASP CA C 57.168 0.12 1 1062 104 104 ASP CB C 40.595 0.12 1 1063 104 104 ASP N N 117.378 0.16 1 1064 105 105 ALA H H 7.858 0.027 1 1065 105 105 ALA HA H 4.062 0.027 1 1066 105 105 ALA HB H 1.492 0.027 1 1067 105 105 ALA CA C 54.857 0.12 1 1068 105 105 ALA CB C 18.196 0.12 1 1069 105 105 ALA N N 121.918 0.16 1 1070 106 106 ILE H H 8.443 0.027 1 1071 106 106 ILE HA H 3.432 0.027 1 1072 106 106 ILE HB H 2.117 0.027 1 1073 106 106 ILE HG12 H 0.889 0.027 2 1074 106 106 ILE HG13 H 1.815 0.027 2 1075 106 106 ILE HG2 H 0.847 0.027 1 1076 106 106 ILE HD1 H 0.745 0.027 1 1077 106 106 ILE CA C 65.847 0.12 1 1078 106 106 ILE CB C 37.100 0.12 1 1079 106 106 ILE CG1 C 29.662 0.12 1 1080 106 106 ILE CG2 C 16.359 0.12 1 1081 106 106 ILE CD1 C 13.703 0.12 1 1082 106 106 ILE N N 118.903 0.16 1 1083 107 107 ASP H H 8.328 0.027 1 1084 107 107 ASP HA H 4.375 0.027 1 1085 107 107 ASP HB2 H 2.771 0.027 2 1086 107 107 ASP HB3 H 2.667 0.027 2 1087 107 107 ASP CA C 57.378 0.12 1 1088 107 107 ASP CB C 39.825 0.12 1 1089 107 107 ASP N N 119.561 0.16 1 1090 108 108 PHE H H 8.085 0.027 1 1091 108 108 PHE HA H 4.112 0.027 1 1092 108 108 PHE HB2 H 3.155 0.027 2 1093 108 108 PHE HB3 H 3.270 0.027 2 1094 108 108 PHE HD1 H 7.039 0.027 3 1095 108 108 PHE HD2 H 7.039 0.027 3 1096 108 108 PHE HE1 H 7.195 0.027 3 1097 108 108 PHE HE2 H 7.195 0.027 3 1098 108 108 PHE HZ H 7.318 0.027 1 1099 108 108 PHE CA C 61.072 0.12 1 1100 108 108 PHE CB C 39.311 0.12 1 1101 108 108 PHE CD1 C 129.462 0.12 3 1102 108 108 PHE CD2 C 129.462 0.12 3 1103 108 108 PHE CE1 C 129.556 0.12 3 1104 108 108 PHE CE2 C 129.556 0.12 3 1105 108 108 PHE CZ C 128.137 0.12 1 1106 108 108 PHE N N 120.983 0.16 1 1107 109 109 LEU H H 8.519 0.027 1 1108 109 109 LEU HA H 3.785 0.027 1 1109 109 109 LEU HB2 H 1.387 0.027 2 1110 109 109 LEU HB3 H 1.877 0.027 2 1111 109 109 LEU HG H 1.943 0.027 1 1112 109 109 LEU HD1 H 0.465 0.027 2 1113 109 109 LEU HD2 H 0.447 0.027 2 1114 109 109 LEU CA C 57.234 0.12 1 1115 109 109 LEU CB C 41.117 0.12 1 1116 109 109 LEU CG C 26.294 0.12 1 1117 109 109 LEU CD1 C 25.303 0.12 2 1118 109 109 LEU CD2 C 22.313 0.12 2 1119 109 109 LEU N N 118.254 0.16 1 1120 110 110 ASN H H 8.425 0.027 1 1121 110 110 ASN HA H 4.488 0.027 1 1122 110 110 ASN HB2 H 2.830 0.027 2 1123 110 110 ASN HB3 H 2.830 0.027 2 1124 110 110 ASN HD21 H 7.676 0.027 2 1125 110 110 ASN HD22 H 6.766 0.027 2 1126 110 110 ASN CA C 54.986 0.12 1 1127 110 110 ASN CB C 38.493 0.12 1 1128 110 110 ASN N N 116.391 0.16 1 1129 110 110 ASN ND2 N 110.461 0.16 1 1130 111 111 ALA H H 7.483 0.027 1 1131 111 111 ALA HA H 4.270 0.027 1 1132 111 111 ALA HB H 1.348 0.027 1 1133 111 111 ALA CA C 52.429 0.12 1 1134 111 111 ALA CB C 18.348 0.12 1 1135 111 111 ALA N N 120.361 0.16 1 1136 112 112 LEU H H 7.153 0.027 1 1137 112 112 LEU HA H 3.880 0.027 1 1138 112 112 LEU HB2 H 1.584 0.027 2 1139 112 112 LEU HB3 H 1.149 0.027 2 1140 112 112 LEU HG H 1.447 0.027 1 1141 112 112 LEU HD1 H 0.709 0.027 2 1142 112 112 LEU HD2 H 0.467 0.027 2 1143 112 112 LEU CA C 55.786 0.12 1 1144 112 112 LEU CB C 42.057 0.12 1 1145 112 112 LEU CG C 25.802 0.12 1 1146 112 112 LEU CD1 C 25.765 0.12 2 1147 112 112 LEU CD2 C 23.049 0.12 2 1148 112 112 LEU N N 118.093 0.16 1 1149 113 113 GLU H H 7.769 0.027 1 1150 113 113 GLU HA H 4.297 0.027 1 1151 113 113 GLU HB2 H 2.133 0.027 2 1152 113 113 GLU HB3 H 1.958 0.027 2 1153 113 113 GLU HG2 H 2.260 0.027 2 1154 113 113 GLU HG3 H 2.350 0.027 2 1155 113 113 GLU CA C 56.014 0.12 1 1156 113 113 GLU CB C 30.453 0.12 1 1157 113 113 GLU CG C 35.969 0.12 1 1158 113 113 GLU N N 117.901 0.16 1 1159 114 114 GLY H H 7.810 0.027 1 1160 114 114 GLY HA2 H 3.762 0.027 2 1161 114 114 GLY HA3 H 4.046 0.027 2 1162 114 114 GLY CA C 46.115 0.12 1 1163 114 114 GLY N N 114.241 0.16 1 stop_ save_