data_19433 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the protein YP_002937094.1 from Eubacterium rectale ; _BMRB_accession_number 19433 _BMRB_flat_file_name bmr19433.str _Entry_type original _Submission_date 2013-08-19 _Accession_date 2013-08-19 _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 Proudfoot Andrew . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Dutta Samit . . 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" 581 "13C chemical shifts" 339 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-09-11 update author 'update ambiguity codes' 2013-09-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the protein YP_002937094.1 from Eubacterium rectale' _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 Proudfoot Andrew . . 2 Wuthrich Kurt . . 3 Serrano Pedro . . 4 Geralt Michael . . 5 Dutta Samit K. . 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_002937094.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YP_002937094.1 $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11358.535 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GAQDGKETTTIRLINQTYFN VKNIKVTWNDGKEQTVNTLG SHDSIDFSSDAGSVYKMDVT GTTQSGEKFTGHFKGLVGKD TRVFIELDENADVQVFIPQG EID ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 GLN 4 ASP 5 GLY 6 LYS 7 GLU 8 THR 9 THR 10 THR 11 ILE 12 ARG 13 LEU 14 ILE 15 ASN 16 GLN 17 THR 18 TYR 19 PHE 20 ASN 21 VAL 22 LYS 23 ASN 24 ILE 25 LYS 26 VAL 27 THR 28 TRP 29 ASN 30 ASP 31 GLY 32 LYS 33 GLU 34 GLN 35 THR 36 VAL 37 ASN 38 THR 39 LEU 40 GLY 41 SER 42 HIS 43 ASP 44 SER 45 ILE 46 ASP 47 PHE 48 SER 49 SER 50 ASP 51 ALA 52 GLY 53 SER 54 VAL 55 TYR 56 LYS 57 MET 58 ASP 59 VAL 60 THR 61 GLY 62 THR 63 THR 64 GLN 65 SER 66 GLY 67 GLU 68 LYS 69 PHE 70 THR 71 GLY 72 HIS 73 PHE 74 LYS 75 GLY 76 LEU 77 VAL 78 GLY 79 LYS 80 ASP 81 THR 82 ARG 83 VAL 84 PHE 85 ILE 86 GLU 87 LEU 88 ASP 89 GLU 90 ASN 91 ALA 92 ASP 93 VAL 94 GLN 95 VAL 96 PHE 97 ILE 98 PRO 99 GLN 100 GLY 101 GLU 102 ILE 103 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2MCA "Nmr Structure Of The Protein Yp_002937094.1 From Eubacterium Rectale" 100.00 103 100.00 100.00 1.17e-66 EMBL CBK93813 "hypothetical protein ERE_18920 [Eubacterium rectale M104/1]" 100.00 115 99.03 99.03 4.40e-66 EMBL CDC69040 "putative uncharacterized protein [Eubacterium rectale CAG:36]" 100.00 133 99.03 99.03 2.36e-66 EMBL CUN23035 "Uncharacterised protein [[Ruminococcus] torques]" 100.00 133 99.03 99.03 2.36e-66 EMBL CUN83241 "Uncharacterised protein [Eubacterium rectale]" 100.00 133 98.06 98.06 2.46e-65 GB ACR74960 "Hypothetical protein EUBREC_1200 [Eubacterium rectale ATCC 33656]" 100.00 133 99.03 99.03 2.36e-66 REF WP_012742060 "MULTISPECIES: hypothetical protein [Clostridiales]" 100.00 133 99.03 99.03 2.36e-66 REF WP_055223681 "hypothetical protein [Eubacterium rectale]" 100.00 133 98.06 98.06 2.46e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Eubacterium rectale' 39491 Bacteria . Eubacterium rectale 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 $entity 'recombinant technology' . Escherichia coli . 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 $entity 1.2 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' H20 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 refinement 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' 'structure solution' 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' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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_ ######################### # 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_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_APSY_4D-HACANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 4D-HACANH' _Sample_label $sample_1 save_ save_APSY_5D-CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-CBCACONH' _Sample_label $sample_1 save_ save_APSY_5D-HACACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-HACACONH' _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' 0.220 . M pH 6.0 . 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' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' 'APSY 4D-HACANH' 'APSY 5D-CBCACONH' 'APSY 5D-HACACONH' 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_002937094.1 _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 2 2 ALA HA H 4.231 0.025 1 2 2 2 ALA HB H 1.334 0.025 1 3 2 2 ALA CA C 50.533 0.141 1 4 2 2 ALA CB C 16.644 0.141 1 5 3 3 GLN H H 8.579 0.025 1 6 3 3 GLN HA H 4.268 0.025 1 7 3 3 GLN HB2 H 1.921 0.025 2 8 3 3 GLN HB3 H 2.084 0.025 2 9 3 3 GLN HG2 H 2.291 0.025 2 10 3 3 GLN HG3 H 2.291 0.025 2 11 3 3 GLN CB C 26.439 0.141 1 12 3 3 GLN CG C 31.295 0.141 1 13 3 3 GLN N N 118.180 0.102 1 14 4 4 ASP H H 8.061 0.025 1 15 4 4 ASP HA H 4.497 0.025 1 16 4 4 ASP HB2 H 2.630 0.025 2 17 4 4 ASP HB3 H 2.630 0.025 2 18 4 4 ASP CA C 51.765 0.141 1 19 4 4 ASP CB C 38.522 0.141 1 20 4 4 ASP N N 120.328 0.102 1 21 5 5 GLY H H 8.322 0.025 1 22 5 5 GLY HA2 H 3.865 0.025 2 23 5 5 GLY HA3 H 3.889 0.025 2 24 5 5 GLY CA C 43.030 0.141 1 25 5 5 GLY N N 109.114 0.102 1 26 6 6 LYS H H 8.030 0.025 1 27 6 6 LYS HA H 4.297 0.025 1 28 6 6 LYS HB2 H 1.780 0.025 2 29 6 6 LYS HB3 H 1.690 0.025 2 30 6 6 LYS CA C 53.319 0.141 1 31 6 6 LYS CB C 30.441 0.141 1 32 6 6 LYS N N 120.397 0.102 1 33 7 7 GLU H H 8.464 0.025 1 34 7 7 GLU HA H 4.295 0.025 1 35 7 7 GLU HB2 H 1.849 0.025 2 36 7 7 GLU HB3 H 1.968 0.025 2 37 7 7 GLU HG2 H 2.150 0.025 2 38 7 7 GLU HG3 H 2.150 0.025 2 39 7 7 GLU CA C 53.287 0.141 1 40 7 7 GLU CB C 27.757 0.141 1 41 7 7 GLU CG C 33.667 0.141 1 42 7 7 GLU N N 122.113 0.102 1 43 8 8 THR H H 7.984 0.025 1 44 8 8 THR HA H 4.543 0.025 1 45 8 8 THR HB H 4.057 0.025 1 46 8 8 THR HG2 H 1.045 0.025 1 47 8 8 THR CA C 57.966 0.141 1 48 8 8 THR CB C 68.123 0.141 1 49 8 8 THR CG2 C 19.073 0.141 1 50 8 8 THR N N 114.459 0.102 1 51 9 9 THR H H 8.140 0.025 1 52 9 9 THR HA H 4.584 0.025 1 53 9 9 THR HB H 4.208 0.025 1 54 9 9 THR HG2 H 1.007 0.025 1 55 9 9 THR CA C 58.575 0.141 1 56 9 9 THR CB C 67.866 0.141 1 57 9 9 THR CG2 C 19.786 0.141 1 58 9 9 THR N N 116.229 0.102 1 59 10 10 THR H H 8.544 0.025 1 60 10 10 THR HA H 4.563 0.025 1 61 10 10 THR HB H 3.658 0.025 1 62 10 10 THR HG2 H 0.844 0.025 1 63 10 10 THR CA C 59.364 0.141 1 64 10 10 THR CB C 68.411 0.141 1 65 10 10 THR CG2 C 19.216 0.141 1 66 10 10 THR N N 118.509 0.102 1 67 11 11 ILE H H 8.595 0.025 1 68 11 11 ILE HA H 4.025 0.025 1 69 11 11 ILE HB H 0.325 0.025 1 70 11 11 ILE HG12 H 0.010 0.025 2 71 11 11 ILE HG13 H 0.769 0.025 2 72 11 11 ILE HG2 H -0.008 0.025 1 73 11 11 ILE HD1 H -0.759 0.025 1 74 11 11 ILE CA C 57.323 0.141 1 75 11 11 ILE CB C 36.340 0.141 1 76 11 11 ILE CG1 C 25.278 0.141 1 77 11 11 ILE CG2 C 15.320 0.141 1 78 11 11 ILE CD1 C 9.979 0.141 1 79 11 11 ILE N N 126.772 0.102 1 80 12 12 ARG H H 8.031 0.025 1 81 12 12 ARG HA H 4.993 0.025 1 82 12 12 ARG HB2 H 1.278 0.025 2 83 12 12 ARG HB3 H 1.383 0.025 2 84 12 12 ARG HG2 H 1.284 0.025 2 85 12 12 ARG HG3 H 1.071 0.025 2 86 12 12 ARG HD2 H 2.671 0.025 2 87 12 12 ARG HD3 H 2.897 0.025 2 88 12 12 ARG CA C 50.890 0.141 1 89 12 12 ARG CB C 30.964 0.141 1 90 12 12 ARG CG C 24.267 0.141 1 91 12 12 ARG CD C 40.797 0.141 1 92 12 12 ARG N N 125.922 0.102 1 93 13 13 LEU H H 8.828 0.025 1 94 13 13 LEU HA H 4.943 0.025 1 95 13 13 LEU HB2 H 1.478 0.025 2 96 13 13 LEU HB3 H 1.270 0.025 2 97 13 13 LEU HG H 1.364 0.025 1 98 13 13 LEU HD1 H 0.685 0.025 1 99 13 13 LEU HD2 H 0.655 0.025 1 100 13 13 LEU CA C 50.626 0.141 1 101 13 13 LEU CB C 42.033 0.141 1 102 13 13 LEU CG C 25.061 0.141 1 103 13 13 LEU CD1 C 22.323 0.141 2 104 13 13 LEU CD2 C 22.986 0.141 2 105 13 13 LEU N N 126.771 0.102 1 106 14 14 ILE H H 8.847 0.025 1 107 14 14 ILE HA H 4.177 0.025 1 108 14 14 ILE HB H 1.251 0.025 1 109 14 14 ILE HG12 H 0.621 0.025 2 110 14 14 ILE HG13 H 0.987 0.025 2 111 14 14 ILE HG2 H 0.590 0.025 1 112 14 14 ILE HD1 H 0.096 0.025 1 113 14 14 ILE CA C 58.514 0.141 1 114 14 14 ILE CB C 38.667 0.141 1 115 14 14 ILE CG1 C 25.387 0.141 1 116 14 14 ILE CG2 C 15.959 0.141 1 117 14 14 ILE CD1 C 12.115 0.141 1 118 14 14 ILE N N 123.438 0.102 1 119 15 15 ASN H H 8.446 0.025 1 120 15 15 ASN HA H 4.880 0.025 1 121 15 15 ASN HB2 H 2.115 0.025 2 122 15 15 ASN HB3 H 3.500 0.025 2 123 15 15 ASN HD21 H 7.976 0.025 2 124 15 15 ASN HD22 H 6.423 0.025 2 125 15 15 ASN CA C 48.668 0.141 1 126 15 15 ASN CB C 34.821 0.141 1 127 15 15 ASN N N 123.130 0.102 1 128 15 15 ASN ND2 N 112.257 0.102 1 129 16 16 GLN H H 9.063 0.025 1 130 16 16 GLN HA H 4.531 0.025 1 131 16 16 GLN HB2 H 2.341 0.025 2 132 16 16 GLN HB3 H 1.926 0.025 2 133 16 16 GLN HG2 H 2.336 0.025 2 134 16 16 GLN HG3 H 2.158 0.025 2 135 16 16 GLN HE21 H 6.997 0.025 2 136 16 16 GLN HE22 H 6.497 0.025 2 137 16 16 GLN CA C 52.160 0.141 1 138 16 16 GLN CB C 26.904 0.141 1 139 16 16 GLN CG C 31.563 0.141 1 140 16 16 GLN N N 125.061 0.102 1 141 16 16 GLN NE2 N 110.642 0.102 1 142 17 17 THR H H 7.765 0.025 1 143 17 17 THR HA H 4.415 0.025 1 144 17 17 THR HB H 3.441 0.025 1 145 17 17 THR HG2 H 0.783 0.025 1 146 17 17 THR CA C 58.240 0.141 1 147 17 17 THR CB C 67.913 0.141 1 148 17 17 THR CG2 C 18.405 0.141 1 149 17 17 THR N N 110.936 0.102 1 150 18 18 TYR H H 6.950 0.025 1 151 18 18 TYR HA H 4.355 0.025 1 152 18 18 TYR HB2 H 2.901 0.025 2 153 18 18 TYR HB3 H 3.008 0.025 2 154 18 18 TYR HD1 H 6.985 0.025 3 155 18 18 TYR HD2 H 6.985 0.025 3 156 18 18 TYR HE1 H 6.737 0.025 3 157 18 18 TYR HE2 H 6.737 0.025 3 158 18 18 TYR CA C 54.029 0.141 1 159 18 18 TYR CB C 34.567 0.141 1 160 18 18 TYR CD1 C 130.597 0.141 3 161 18 18 TYR CD2 C 130.600 0.141 3 162 18 18 TYR CE1 C 115.918 0.141 3 163 18 18 TYR CE2 C 115.906 0.141 3 164 18 18 TYR N N 112.380 0.102 1 165 19 19 PHE H H 8.014 0.025 1 166 19 19 PHE HA H 4.996 0.025 1 167 19 19 PHE HB2 H 2.986 0.025 2 168 19 19 PHE HB3 H 2.924 0.025 2 169 19 19 PHE HD1 H 6.867 0.025 3 170 19 19 PHE HD2 H 6.867 0.025 3 171 19 19 PHE HE1 H 7.111 0.025 3 172 19 19 PHE HE2 H 7.111 0.025 3 173 19 19 PHE HZ H 7.178 0.025 1 174 19 19 PHE CA C 52.010 0.141 1 175 19 19 PHE CB C 38.471 0.141 1 176 19 19 PHE CD1 C 129.298 0.141 3 177 19 19 PHE CD2 C 129.296 0.141 3 178 19 19 PHE CE1 C 128.510 0.141 3 179 19 19 PHE CE2 C 128.510 0.141 3 180 19 19 PHE CZ C 126.856 0.141 1 181 19 19 PHE N N 119.710 0.102 1 182 20 20 ASN H H 8.724 0.025 1 183 20 20 ASN HA H 4.689 0.025 1 184 20 20 ASN HB2 H 2.532 0.025 2 185 20 20 ASN HB3 H 2.741 0.025 2 186 20 20 ASN HD21 H 7.442 0.025 2 187 20 20 ASN HD22 H 6.924 0.025 2 188 20 20 ASN CA C 52.037 0.141 1 189 20 20 ASN CB C 36.306 0.141 1 190 20 20 ASN N N 117.921 0.102 1 191 20 20 ASN ND2 N 113.277 0.102 1 192 21 21 VAL H H 8.186 0.025 1 193 21 21 VAL HA H 4.884 0.025 1 194 21 21 VAL HB H 2.213 0.025 1 195 21 21 VAL HG1 H 0.872 0.025 1 196 21 21 VAL HG2 H 0.899 0.025 1 197 21 21 VAL CA C 57.501 0.141 1 198 21 21 VAL CB C 31.845 0.141 1 199 21 21 VAL CG1 C 19.616 0.141 2 200 21 21 VAL CG2 C 17.863 0.141 2 201 21 21 VAL N N 115.311 0.102 1 202 22 22 LYS H H 9.331 0.025 1 203 22 22 LYS HA H 5.002 0.025 1 204 22 22 LYS HB2 H 1.666 0.025 2 205 22 22 LYS HB3 H 1.666 0.025 2 206 22 22 LYS HG2 H 1.025 0.025 2 207 22 22 LYS HG3 H 1.097 0.025 2 208 22 22 LYS HD2 H 1.511 0.025 2 209 22 22 LYS HD3 H 1.511 0.025 2 210 22 22 LYS HE2 H 2.783 0.025 2 211 22 22 LYS HE3 H 2.783 0.025 2 212 22 22 LYS CA C 51.533 0.141 1 213 22 22 LYS CB C 34.265 0.141 1 214 22 22 LYS CG C 21.327 0.141 1 215 22 22 LYS CD C 26.798 0.141 1 216 22 22 LYS CE C 39.439 0.141 1 217 22 22 LYS N N 119.772 0.102 1 218 23 23 ASN H H 8.573 0.025 1 219 23 23 ASN HA H 4.203 0.025 1 220 23 23 ASN HB2 H 2.604 0.025 2 221 23 23 ASN HB3 H 2.745 0.025 2 222 23 23 ASN HD21 H 6.807 0.025 2 223 23 23 ASN HD22 H 7.494 0.025 2 224 23 23 ASN CA C 50.933 0.141 1 225 23 23 ASN CB C 34.520 0.141 1 226 23 23 ASN N N 116.781 0.102 1 227 23 23 ASN ND2 N 112.261 0.102 1 228 24 24 ILE H H 8.329 0.025 1 229 24 24 ILE HA H 4.744 0.025 1 230 24 24 ILE HB H 1.815 0.025 1 231 24 24 ILE HG12 H 0.824 0.025 2 232 24 24 ILE HG13 H 1.404 0.025 2 233 24 24 ILE HG2 H 0.696 0.025 1 234 24 24 ILE HD1 H 0.673 0.025 1 235 24 24 ILE CA C 57.544 0.141 1 236 24 24 ILE CB C 36.236 0.141 1 237 24 24 ILE CG1 C 26.156 0.141 1 238 24 24 ILE CG2 C 16.171 0.141 1 239 24 24 ILE CD1 C 12.649 0.141 1 240 24 24 ILE N N 118.303 0.102 1 241 25 25 LYS H H 9.102 0.025 1 242 25 25 LYS HA H 4.886 0.025 1 243 25 25 LYS HB2 H 1.514 0.025 2 244 25 25 LYS HB3 H 1.654 0.025 2 245 25 25 LYS HG2 H 1.135 0.025 2 246 25 25 LYS HG3 H 1.135 0.025 2 247 25 25 LYS HD2 H 1.449 0.025 2 248 25 25 LYS HD3 H 1.449 0.025 2 249 25 25 LYS HE2 H 2.703 0.025 2 250 25 25 LYS HE3 H 2.650 0.025 2 251 25 25 LYS CA C 52.761 0.141 1 252 25 25 LYS CB C 31.647 0.141 1 253 25 25 LYS CG C 22.290 0.141 1 254 25 25 LYS CD C 26.297 0.141 1 255 25 25 LYS CE C 39.244 0.141 1 256 25 25 LYS N N 129.189 0.102 1 257 26 26 VAL H H 9.057 0.025 1 258 26 26 VAL HA H 4.966 0.025 1 259 26 26 VAL HB H 2.091 0.025 1 260 26 26 VAL HG1 H 0.858 0.025 1 261 26 26 VAL HG2 H 1.026 0.025 1 262 26 26 VAL CA C 58.099 0.141 1 263 26 26 VAL CB C 31.370 0.141 1 264 26 26 VAL CG1 C 19.333 0.141 2 265 26 26 VAL CG2 C 19.535 0.141 2 266 26 26 VAL N N 129.283 0.102 1 267 27 27 THR H H 9.177 0.025 1 268 27 27 THR HA H 5.542 0.025 1 269 27 27 THR HB H 4.119 0.025 1 270 27 27 THR HG2 H 1.091 0.025 1 271 27 27 THR CA C 56.977 0.141 1 272 27 27 THR CB C 68.220 0.141 1 273 27 27 THR CG2 C 19.269 0.141 1 274 27 27 THR N N 120.185 0.102 1 275 28 28 TRP H H 8.787 0.025 1 276 28 28 TRP HA H 5.390 0.025 1 277 28 28 TRP HB2 H 3.353 0.025 2 278 28 28 TRP HB3 H 3.201 0.025 2 279 28 28 TRP HD1 H 6.730 0.025 1 280 28 28 TRP HE1 H 10.728 0.025 1 281 28 28 TRP HE3 H 7.060 0.025 1 282 28 28 TRP HZ2 H 7.358 0.025 1 283 28 28 TRP HZ3 H 6.731 0.025 1 284 28 28 TRP HH2 H 6.967 0.025 1 285 28 28 TRP CA C 53.617 0.141 1 286 28 28 TRP CB C 29.962 0.141 1 287 28 28 TRP CD1 C 122.240 0.141 1 288 28 28 TRP CE3 C 118.863 0.141 1 289 28 28 TRP CZ2 C 111.759 0.141 1 290 28 28 TRP CZ3 C 118.835 0.141 1 291 28 28 TRP CH2 C 121.710 0.141 1 292 28 28 TRP N N 123.046 0.102 1 293 28 28 TRP NE1 N 129.528 0.102 1 294 29 29 ASN H H 8.193 0.025 1 295 29 29 ASN HA H 3.416 0.025 1 296 29 29 ASN HB2 H 2.943 0.025 2 297 29 29 ASN HB3 H 2.726 0.025 2 298 29 29 ASN HD21 H 7.614 0.025 2 299 29 29 ASN HD22 H 7.693 0.025 2 300 29 29 ASN CA C 51.265 0.141 1 301 29 29 ASN CB C 34.179 0.141 1 302 29 29 ASN N N 116.792 0.102 1 303 29 29 ASN ND2 N 108.705 0.102 1 304 30 30 ASP H H 8.937 0.025 1 305 30 30 ASP HA H 4.517 0.025 1 306 30 30 ASP HB2 H 2.682 0.025 2 307 30 30 ASP HB3 H 2.718 0.025 2 308 30 30 ASP CA C 51.462 0.141 1 309 30 30 ASP CB C 36.498 0.141 1 310 30 30 ASP N N 118.710 0.102 1 311 31 31 GLY H H 7.594 0.025 1 312 31 31 GLY HA2 H 3.542 0.025 2 313 31 31 GLY HA3 H 4.033 0.025 2 314 31 31 GLY CA C 43.466 0.141 1 315 31 31 GLY N N 106.542 0.102 1 316 32 32 LYS H H 7.510 0.025 1 317 32 32 LYS HA H 3.889 0.025 1 318 32 32 LYS HB3 H 0.327 0.025 2 319 32 32 LYS HG2 H 1.054 0.025 2 320 32 32 LYS HG3 H 1.054 0.025 2 321 32 32 LYS HD2 H 1.441 0.025 2 322 32 32 LYS HD3 H 1.514 0.025 2 323 32 32 LYS HE2 H 2.967 0.025 2 324 32 32 LYS HE3 H 3.023 0.025 2 325 32 32 LYS CA C 52.825 0.141 1 326 32 32 LYS CB C 28.130 0.141 1 327 32 32 LYS CG C 22.225 0.141 1 328 32 32 LYS CD C 25.780 0.141 1 329 32 32 LYS CE C 39.867 0.141 1 330 32 32 LYS N N 121.904 0.102 1 331 33 33 GLU H H 7.843 0.025 1 332 33 33 GLU HA H 5.280 0.025 1 333 33 33 GLU HB2 H 1.705 0.025 2 334 33 33 GLU HB3 H 1.667 0.025 2 335 33 33 GLU HG2 H 1.925 0.025 2 336 33 33 GLU HG3 H 1.925 0.025 2 337 33 33 GLU CA C 52.331 0.141 1 338 33 33 GLU CB C 31.709 0.141 1 339 33 33 GLU CG C 33.516 0.141 1 340 33 33 GLU N N 119.124 0.102 1 341 34 34 GLN H H 9.114 0.025 1 342 34 34 GLN HA H 4.423 0.025 1 343 34 34 GLN HB2 H 1.454 0.025 2 344 34 34 GLN HB3 H 1.441 0.025 2 345 34 34 GLN HG2 H 1.856 0.025 2 346 34 34 GLN HG3 H 1.426 0.025 2 347 34 34 GLN HE21 H 6.790 0.025 2 348 34 34 GLN HE22 H 6.981 0.025 2 349 34 34 GLN CA C 52.297 0.141 1 350 34 34 GLN CB C 30.242 0.141 1 351 34 34 GLN CG C 30.299 0.141 1 352 34 34 GLN N N 123.230 0.102 1 353 34 34 GLN NE2 N 111.045 0.102 1 354 35 35 THR H H 8.397 0.025 1 355 35 35 THR HA H 5.241 0.025 1 356 35 35 THR HB H 3.908 0.025 1 357 35 35 THR HG2 H 0.939 0.025 1 358 35 35 THR CA C 58.075 0.141 1 359 35 35 THR CB C 67.936 0.141 1 360 35 35 THR CG2 C 18.704 0.141 1 361 35 35 THR N N 119.194 0.102 1 362 36 36 VAL H H 8.976 0.025 1 363 36 36 VAL HA H 4.166 0.025 1 364 36 36 VAL HB H 1.849 0.025 1 365 36 36 VAL HG1 H 0.802 0.025 1 366 36 36 VAL HG2 H 0.757 0.025 1 367 36 36 VAL CA C 58.296 0.141 1 368 36 36 VAL CB C 31.785 0.141 1 369 36 36 VAL CG1 C 18.705 0.141 2 370 36 36 VAL CG2 C 17.853 0.141 2 371 36 36 VAL N N 126.317 0.102 1 372 37 37 ASN H H 8.974 0.025 1 373 37 37 ASN HA H 4.361 0.025 1 374 37 37 ASN HB2 H 2.825 0.025 2 375 37 37 ASN HB3 H 2.825 0.025 2 376 37 37 ASN HD21 H 6.905 0.025 2 377 37 37 ASN HD22 H 7.637 0.025 2 378 37 37 ASN CA C 55.094 0.141 1 379 37 37 ASN CB C 35.754 0.141 1 380 37 37 ASN N N 126.536 0.102 1 381 37 37 ASN ND2 N 112.729 0.102 1 382 38 38 THR H H 7.762 0.025 1 383 38 38 THR HA H 4.850 0.025 1 384 38 38 THR HB H 3.918 0.025 1 385 38 38 THR HG2 H 1.039 0.025 1 386 38 38 THR CA C 58.536 0.141 1 387 38 38 THR CB C 69.085 0.141 1 388 38 38 THR CG2 C 18.571 0.141 1 389 38 38 THR N N 112.460 0.102 1 390 39 39 LEU H H 8.572 0.025 1 391 39 39 LEU HA H 4.543 0.025 1 392 39 39 LEU HB2 H 1.635 0.025 2 393 39 39 LEU HB3 H 0.939 0.025 2 394 39 39 LEU HG H 1.480 0.025 1 395 39 39 LEU HD1 H 0.589 0.025 1 396 39 39 LEU HD2 H 0.712 0.025 1 397 39 39 LEU CA C 51.785 0.141 1 398 39 39 LEU CB C 42.341 0.141 1 399 39 39 LEU CG C 24.250 0.141 1 400 39 39 LEU CD1 C 24.194 0.141 2 401 39 39 LEU CD2 C 20.765 0.141 2 402 39 39 LEU N N 126.316 0.102 1 403 40 40 GLY H H 9.303 0.025 1 404 40 40 GLY HA2 H 3.688 0.025 2 405 40 40 GLY HA3 H 4.239 0.025 2 406 40 40 GLY CA C 42.265 0.141 1 407 40 40 GLY N N 116.669 0.102 1 408 41 41 SER H H 7.883 0.025 1 409 41 41 SER HA H 3.612 0.025 1 410 41 41 SER HB2 H 3.306 0.025 2 411 41 41 SER HB3 H 3.306 0.025 2 412 41 41 SER CA C 56.211 0.141 1 413 41 41 SER CB C 60.482 0.141 1 414 41 41 SER N N 113.384 0.102 1 415 42 42 HIS H H 7.882 0.025 1 416 42 42 HIS HA H 4.432 0.025 1 417 42 42 HIS HB2 H 3.342 0.025 2 418 42 42 HIS HB3 H 3.342 0.025 2 419 42 42 HIS HD2 H 7.003 0.025 1 420 42 42 HIS HE1 H 7.894 0.025 1 421 42 42 HIS CA C 55.004 0.141 1 422 42 42 HIS CB C 23.445 0.141 1 423 42 42 HIS CD2 C 116.437 0.141 1 424 42 42 HIS CE1 C 132.661 0.141 1 425 42 42 HIS N N 120.045 0.102 1 426 43 43 ASP H H 7.906 0.025 1 427 43 43 ASP HA H 5.037 0.025 1 428 43 43 ASP HB2 H 2.629 0.025 2 429 43 43 ASP HB3 H 2.527 0.025 2 430 43 43 ASP CA C 50.078 0.141 1 431 43 43 ASP CB C 40.709 0.141 1 432 43 43 ASP N N 119.308 0.102 1 433 44 44 SER H H 8.396 0.025 1 434 44 44 SER HA H 5.617 0.025 1 435 44 44 SER HB2 H 3.521 0.025 2 436 44 44 SER HB3 H 3.558 0.025 2 437 44 44 SER CA C 53.597 0.141 1 438 44 44 SER CB C 65.207 0.141 1 439 44 44 SER N N 111.544 0.102 1 440 45 45 ILE H H 8.726 0.025 1 441 45 45 ILE HA H 4.510 0.025 1 442 45 45 ILE HB H 1.728 0.025 1 443 45 45 ILE HG12 H 1.562 0.025 2 444 45 45 ILE HG13 H 1.131 0.025 2 445 45 45 ILE HG2 H 0.902 0.025 1 446 45 45 ILE HD1 H 0.972 0.025 1 447 45 45 ILE CA C 57.040 0.141 1 448 45 45 ILE CB C 39.246 0.141 1 449 45 45 ILE CG1 C 26.294 0.141 1 450 45 45 ILE CG2 C 15.053 0.141 1 451 45 45 ILE CD1 C 12.098 0.141 1 452 45 45 ILE N N 119.898 0.102 1 453 46 46 ASP H H 7.891 0.025 1 454 46 46 ASP HA H 5.521 0.025 1 455 46 46 ASP HB2 H 2.336 0.025 2 456 46 46 ASP HB3 H 2.172 0.025 2 457 46 46 ASP CA C 49.373 0.141 1 458 46 46 ASP CB C 40.812 0.141 1 459 46 46 ASP N N 123.866 0.102 1 460 47 47 PHE H H 8.654 0.025 1 461 47 47 PHE HA H 4.773 0.025 1 462 47 47 PHE HB2 H 2.927 0.025 2 463 47 47 PHE HB3 H 3.163 0.025 2 464 47 47 PHE HD1 H 6.762 0.025 3 465 47 47 PHE HD2 H 6.762 0.025 3 466 47 47 PHE HE1 H 6.617 0.025 3 467 47 47 PHE HE2 H 6.617 0.025 3 468 47 47 PHE HZ H 6.583 0.025 1 469 47 47 PHE CA C 53.088 0.141 1 470 47 47 PHE CB C 37.740 0.141 1 471 47 47 PHE CD1 C 129.915 0.141 3 472 47 47 PHE CD2 C 129.920 0.141 3 473 47 47 PHE CE1 C 127.663 0.141 3 474 47 47 PHE CE2 C 127.663 0.141 3 475 47 47 PHE CZ C 124.774 0.141 1 476 47 47 PHE N N 116.649 0.102 1 477 48 48 SER H H 8.667 0.025 1 478 48 48 SER HA H 4.729 0.025 1 479 48 48 SER HB2 H 3.826 0.025 2 480 48 48 SER HB3 H 3.858 0.025 2 481 48 48 SER CB C 61.957 0.141 1 482 48 48 SER N N 114.033 0.102 1 483 49 49 SER H H 8.644 0.025 1 484 49 49 SER HA H 4.357 0.025 1 485 49 49 SER HB2 H 3.507 0.025 2 486 49 49 SER HB3 H 3.064 0.025 2 487 49 49 SER CA C 55.003 0.141 1 488 49 49 SER CB C 61.708 0.141 1 489 49 49 SER N N 119.169 0.102 1 490 50 50 ASP H H 8.743 0.025 1 491 50 50 ASP HA H 4.445 0.025 1 492 50 50 ASP HB2 H 2.722 0.025 2 493 50 50 ASP HB3 H 2.959 0.025 2 494 50 50 ASP CA C 52.432 0.141 1 495 50 50 ASP CB C 38.122 0.141 1 496 50 50 ASP N N 120.389 0.102 1 497 51 51 ALA H H 8.178 0.025 1 498 51 51 ALA HA H 4.626 0.025 1 499 51 51 ALA HB H 1.385 0.025 1 500 51 51 ALA CA C 48.702 0.141 1 501 51 51 ALA CB C 19.196 0.141 1 502 51 51 ALA N N 120.149 0.102 1 503 52 52 GLY H H 8.465 0.025 1 504 52 52 GLY HA2 H 3.946 0.025 2 505 52 52 GLY HA3 H 3.889 0.025 2 506 52 52 GLY CA C 42.867 0.141 1 507 52 52 GLY N N 106.575 0.102 1 508 53 53 SER H H 7.606 0.025 1 509 53 53 SER HA H 4.371 0.025 1 510 53 53 SER HB2 H 3.806 0.025 2 511 53 53 SER HB3 H 3.769 0.025 2 512 53 53 SER CA C 55.270 0.141 1 513 53 53 SER CB C 61.515 0.141 1 514 53 53 SER N N 111.247 0.102 1 515 54 54 VAL H H 8.587 0.025 1 516 54 54 VAL HA H 4.306 0.025 1 517 54 54 VAL HB H 1.765 0.025 1 518 54 54 VAL HG1 H 0.444 0.025 1 519 54 54 VAL HG2 H 0.637 0.025 1 520 54 54 VAL CA C 59.775 0.141 1 521 54 54 VAL CB C 29.693 0.141 1 522 54 54 VAL CG1 C 19.260 0.141 2 523 54 54 VAL CG2 C 19.418 0.141 2 524 54 54 VAL N N 124.481 0.102 1 525 55 55 TYR H H 8.586 0.025 1 526 55 55 TYR HA H 5.181 0.025 1 527 55 55 TYR HB2 H 3.288 0.025 2 528 55 55 TYR HB3 H 2.830 0.025 2 529 55 55 TYR HD1 H 6.994 0.025 3 530 55 55 TYR HD2 H 6.994 0.025 3 531 55 55 TYR HE1 H 6.769 0.025 3 532 55 55 TYR HE2 H 6.769 0.025 3 533 55 55 TYR CA C 53.682 0.141 1 534 55 55 TYR CB C 36.877 0.141 1 535 55 55 TYR CD1 C 131.869 0.141 3 536 55 55 TYR CD2 C 131.869 0.141 3 537 55 55 TYR CE1 C 115.002 0.141 3 538 55 55 TYR CE2 C 114.998 0.141 3 539 55 55 TYR N N 122.616 0.102 1 540 56 56 LYS H H 7.276 0.025 1 541 56 56 LYS HA H 4.756 0.025 1 542 56 56 LYS HB2 H 1.842 0.025 2 543 56 56 LYS HB3 H 2.117 0.025 2 544 56 56 LYS HG2 H 1.426 0.025 2 545 56 56 LYS HG3 H 1.336 0.025 2 546 56 56 LYS HD2 H 1.734 0.025 2 547 56 56 LYS HD3 H 1.802 0.025 2 548 56 56 LYS HE2 H 3.020 0.025 2 549 56 56 LYS HE3 H 3.020 0.025 2 550 56 56 LYS CA C 53.406 0.141 1 551 56 56 LYS CB C 32.473 0.141 1 552 56 56 LYS CG C 20.815 0.141 1 553 56 56 LYS CD C 27.171 0.141 1 554 56 56 LYS CE C 39.411 0.141 1 555 56 56 LYS N N 121.197 0.102 1 556 57 57 MET H H 8.637 0.025 1 557 57 57 MET HA H 5.440 0.025 1 558 57 57 MET HB2 H 1.915 0.025 2 559 57 57 MET HB3 H 1.574 0.025 2 560 57 57 MET HG2 H 2.379 0.025 2 561 57 57 MET HG3 H 2.098 0.025 2 562 57 57 MET HE H 1.408 0.025 1 563 57 57 MET CA C 52.893 0.141 1 564 57 57 MET CB C 35.646 0.141 1 565 57 57 MET CG C 29.200 0.141 1 566 57 57 MET CE C 14.810 0.141 1 567 57 57 MET N N 122.040 0.102 1 568 58 58 ASP H H 9.367 0.025 1 569 58 58 ASP HA H 5.740 0.025 1 570 58 58 ASP HB2 H 2.653 0.025 2 571 58 58 ASP HB3 H 2.653 0.025 2 572 58 58 ASP CA C 50.784 0.141 1 573 58 58 ASP CB C 42.339 0.141 1 574 58 58 ASP N N 125.086 0.102 1 575 59 59 VAL H H 8.890 0.025 1 576 59 59 VAL HA H 5.058 0.025 1 577 59 59 VAL HB H 1.833 0.025 1 578 59 59 VAL HG1 H 0.799 0.025 1 579 59 59 VAL HG2 H 0.935 0.025 1 580 59 59 VAL CA C 58.103 0.141 1 581 59 59 VAL CB C 33.782 0.141 1 582 59 59 VAL CG1 C 18.472 0.141 2 583 59 59 VAL CG2 C 19.095 0.141 2 584 59 59 VAL N N 120.817 0.102 1 585 60 60 THR H H 8.578 0.025 1 586 60 60 THR HA H 5.125 0.025 1 587 60 60 THR HB H 4.065 0.025 1 588 60 60 THR HG2 H 1.141 0.025 1 589 60 60 THR CA C 56.923 0.141 1 590 60 60 THR CB C 68.946 0.141 1 591 60 60 THR CG2 C 18.421 0.141 1 592 60 60 THR N N 120.028 0.102 1 593 61 61 GLY H H 7.330 0.025 1 594 61 61 GLY HA2 H 2.997 0.025 2 595 61 61 GLY HA3 H 4.164 0.025 2 596 61 61 GLY CA C 43.194 0.141 1 597 61 61 GLY N N 108.812 0.102 1 598 62 62 THR H H 8.013 0.025 1 599 62 62 THR HA H 5.333 0.025 1 600 62 62 THR HB H 3.693 0.025 1 601 62 62 THR HG2 H 1.114 0.025 1 602 62 62 THR CA C 57.514 0.141 1 603 62 62 THR CB C 69.348 0.141 1 604 62 62 THR CG2 C 18.697 0.141 1 605 62 62 THR N N 111.342 0.102 1 606 63 63 THR H H 9.432 0.025 1 607 63 63 THR HA H 4.751 0.025 1 608 63 63 THR HB H 4.416 0.025 1 609 63 63 THR HG2 H 1.295 0.025 1 610 63 63 THR CA C 58.700 0.141 1 611 63 63 THR CB C 68.654 0.141 1 612 63 63 THR CG2 C 20.036 0.141 1 613 63 63 THR N N 115.003 0.102 1 614 64 64 GLN H H 8.037 0.025 1 615 64 64 GLN HA H 3.842 0.025 1 616 64 64 GLN HB2 H 2.358 0.025 2 617 64 64 GLN HB3 H 1.975 0.025 2 618 64 64 GLN HG2 H 2.365 0.025 2 619 64 64 GLN HG3 H 2.365 0.025 2 620 64 64 GLN HE21 H 6.895 0.025 2 621 64 64 GLN HE22 H 7.525 0.025 2 622 64 64 GLN CA C 56.272 0.141 1 623 64 64 GLN CB C 26.086 0.141 1 624 64 64 GLN CG C 30.619 0.141 1 625 64 64 GLN N N 120.671 0.102 1 626 64 64 GLN NE2 N 112.157 0.102 1 627 65 65 SER H H 7.670 0.025 1 628 65 65 SER HA H 4.351 0.025 1 629 65 65 SER HB2 H 3.676 0.025 2 630 65 65 SER HB3 H 4.001 0.025 2 631 65 65 SER CA C 55.577 0.141 1 632 65 65 SER CB C 60.350 0.141 1 633 65 65 SER N N 110.096 0.102 1 634 66 66 GLY H H 7.810 0.025 1 635 66 66 GLY HA2 H 3.406 0.025 2 636 66 66 GLY HA3 H 4.284 0.025 2 637 66 66 GLY CA C 42.650 0.141 1 638 66 66 GLY N N 109.466 0.102 1 639 67 67 GLU H H 7.518 0.025 1 640 67 67 GLU HA H 4.303 0.025 1 641 67 67 GLU HB2 H 2.002 0.025 2 642 67 67 GLU HB3 H 1.899 0.025 2 643 67 67 GLU HG2 H 2.175 0.025 2 644 67 67 GLU HG3 H 2.175 0.025 2 645 67 67 GLU CA C 53.919 0.141 1 646 67 67 GLU CB C 27.030 0.141 1 647 67 67 GLU CG C 33.462 0.141 1 648 67 67 GLU N N 121.149 0.102 1 649 68 68 LYS H H 8.631 0.025 1 650 68 68 LYS HA H 4.886 0.025 1 651 68 68 LYS HB2 H 1.738 0.025 2 652 68 68 LYS HB3 H 1.676 0.025 2 653 68 68 LYS HG2 H 1.273 0.025 2 654 68 68 LYS HG3 H 1.395 0.025 2 655 68 68 LYS HD2 H 1.543 0.025 2 656 68 68 LYS HD3 H 1.543 0.025 2 657 68 68 LYS HE2 H 2.836 0.025 2 658 68 68 LYS HE3 H 2.836 0.025 2 659 68 68 LYS CA C 53.002 0.141 1 660 68 68 LYS CB C 31.499 0.141 1 661 68 68 LYS CG C 22.433 0.141 1 662 68 68 LYS CD C 26.732 0.141 1 663 68 68 LYS CE C 39.421 0.141 1 664 68 68 LYS N N 124.553 0.102 1 665 69 69 PHE H H 8.180 0.025 1 666 69 69 PHE HA H 5.162 0.025 1 667 69 69 PHE HB2 H 2.829 0.025 2 668 69 69 PHE HB3 H 2.768 0.025 2 669 69 69 PHE HD1 H 6.707 0.025 3 670 69 69 PHE HD2 H 6.707 0.025 3 671 69 69 PHE HE1 H 6.686 0.025 3 672 69 69 PHE HE2 H 6.686 0.025 3 673 69 69 PHE HZ H 6.720 0.025 1 674 69 69 PHE CA C 52.610 0.141 1 675 69 69 PHE CB C 39.531 0.141 1 676 69 69 PHE CD1 C 130.489 0.141 3 677 69 69 PHE CD2 C 130.489 0.141 3 678 69 69 PHE CE1 C 126.531 0.141 3 679 69 69 PHE CE2 C 126.531 0.141 3 680 69 69 PHE CZ C 124.891 0.141 1 681 69 69 PHE N N 119.363 0.102 1 682 70 70 THR H H 8.623 0.025 1 683 70 70 THR HA H 5.331 0.025 1 684 70 70 THR HB H 3.839 0.025 1 685 70 70 THR HG2 H 0.980 0.025 1 686 70 70 THR CA C 57.694 0.141 1 687 70 70 THR CB C 69.969 0.141 1 688 70 70 THR CG2 C 18.795 0.141 1 689 70 70 THR N N 113.468 0.102 1 690 71 71 GLY H H 8.955 0.025 1 691 71 71 GLY HA2 H 4.380 0.025 2 692 71 71 GLY HA3 H 3.301 0.025 2 693 71 71 GLY CA C 42.758 0.141 1 694 71 71 GLY N N 110.469 0.102 1 695 72 72 HIS H H 8.162 0.025 1 696 72 72 HIS HA H 5.286 0.025 1 697 72 72 HIS HB2 H 3.005 0.025 2 698 72 72 HIS HB3 H 2.939 0.025 2 699 72 72 HIS HD2 H 7.145 0.025 1 700 72 72 HIS HE1 H 8.438 0.025 1 701 72 72 HIS CA C 51.920 0.141 1 702 72 72 HIS CB C 28.409 0.141 1 703 72 72 HIS CD2 C 118.319 0.141 1 704 72 72 HIS CE1 C 133.741 0.141 1 705 72 72 HIS N N 121.565 0.102 1 706 73 73 PHE H H 9.117 0.025 1 707 73 73 PHE HA H 4.994 0.025 1 708 73 73 PHE HB2 H 3.072 0.025 2 709 73 73 PHE HB3 H 2.778 0.025 2 710 73 73 PHE HD1 H 7.139 0.025 3 711 73 73 PHE HD2 H 7.139 0.025 3 712 73 73 PHE HE1 H 7.083 0.025 3 713 73 73 PHE HE2 H 7.083 0.025 3 714 73 73 PHE HZ H 7.091 0.025 1 715 73 73 PHE CA C 54.002 0.141 1 716 73 73 PHE CB C 40.278 0.141 1 717 73 73 PHE CD1 C 130.150 0.141 3 718 73 73 PHE CD2 C 130.153 0.141 3 719 73 73 PHE CE1 C 127.706 0.141 3 720 73 73 PHE CE2 C 127.706 0.141 3 721 73 73 PHE CZ C 126.443 0.141 1 722 73 73 PHE N N 122.114 0.102 1 723 74 74 LYS H H 8.889 0.025 1 724 74 74 LYS HA H 4.876 0.025 1 725 74 74 LYS HB2 H 1.845 0.025 2 726 74 74 LYS HB3 H 1.918 0.025 2 727 74 74 LYS HG2 H 1.334 0.025 2 728 74 74 LYS HG3 H 1.415 0.025 2 729 74 74 LYS HD2 H 1.657 0.025 2 730 74 74 LYS HD3 H 1.657 0.025 2 731 74 74 LYS HE2 H 2.949 0.025 2 732 74 74 LYS HE3 H 2.949 0.025 2 733 74 74 LYS CA C 52.801 0.141 1 734 74 74 LYS CB C 32.741 0.141 1 735 74 74 LYS CG C 21.618 0.141 1 736 74 74 LYS CD C 26.863 0.141 1 737 74 74 LYS CE C 39.670 0.141 1 738 74 74 LYS N N 122.834 0.102 1 739 75 75 GLY H H 8.418 0.025 1 740 75 75 GLY HA2 H 3.907 0.025 2 741 75 75 GLY HA3 H 3.907 0.025 2 742 75 75 GLY CA C 44.235 0.141 1 743 75 75 GLY N N 109.821 0.102 1 744 76 76 LEU H H 7.893 0.025 1 745 76 76 LEU HA H 4.340 0.025 1 746 76 76 LEU HB2 H 1.350 0.025 2 747 76 76 LEU HB3 H 1.676 0.025 2 748 76 76 LEU HG H 1.267 0.025 1 749 76 76 LEU HD1 H 0.532 0.025 1 750 76 76 LEU HD2 H 0.707 0.025 1 751 76 76 LEU CA C 52.374 0.141 1 752 76 76 LEU CB C 39.659 0.141 1 753 76 76 LEU CG C 24.755 0.141 1 754 76 76 LEU CD1 C 23.222 0.141 2 755 76 76 LEU CD2 C 20.343 0.141 2 756 76 76 LEU N N 119.557 0.102 1 757 77 77 VAL H H 8.583 0.025 1 758 77 77 VAL HA H 4.393 0.025 1 759 77 77 VAL HB H 2.020 0.025 1 760 77 77 VAL HG1 H 0.828 0.025 1 761 77 77 VAL HG2 H 0.797 0.025 1 762 77 77 VAL CA C 58.445 0.141 1 763 77 77 VAL CB C 32.212 0.141 1 764 77 77 VAL CG1 C 18.933 0.141 2 765 77 77 VAL CG2 C 17.104 0.141 2 766 77 77 VAL N N 118.411 0.102 1 767 78 78 GLY H H 8.218 0.025 1 768 78 78 GLY HA2 H 3.819 0.025 2 769 78 78 GLY HA3 H 4.246 0.025 2 770 78 78 GLY CA C 41.998 0.141 1 771 78 78 GLY N N 111.284 0.102 1 772 79 79 LYS H H 8.347 0.025 1 773 79 79 LYS HA H 4.277 0.025 1 774 79 79 LYS HB2 H 1.784 0.025 2 775 79 79 LYS HB3 H 1.697 0.025 2 776 79 79 LYS HG2 H 1.333 0.025 2 777 79 79 LYS HG3 H 1.333 0.025 2 778 79 79 LYS HD2 H 1.584 0.025 2 779 79 79 LYS HD3 H 1.584 0.025 2 780 79 79 LYS HE2 H 2.903 0.025 2 781 79 79 LYS HE3 H 2.903 0.025 2 782 79 79 LYS CA C 54.451 0.141 1 783 79 79 LYS CB C 30.277 0.141 1 784 79 79 LYS CG C 22.137 0.141 1 785 79 79 LYS CD C 26.516 0.141 1 786 79 79 LYS CE C 39.594 0.141 1 787 79 79 LYS N N 120.895 0.102 1 788 80 80 ASP H H 7.993 0.025 1 789 80 80 ASP HA H 4.807 0.025 1 790 80 80 ASP HB2 H 2.554 0.025 2 791 80 80 ASP HB3 H 2.397 0.025 2 792 80 80 ASP CA C 51.234 0.141 1 793 80 80 ASP CB C 39.024 0.141 1 794 80 80 ASP N N 119.681 0.102 1 795 81 81 THR H H 8.002 0.025 1 796 81 81 THR HA H 4.076 0.025 1 797 81 81 THR HB H 3.405 0.025 1 798 81 81 THR HG2 H 0.724 0.025 1 799 81 81 THR CA C 60.371 0.141 1 800 81 81 THR CB C 67.694 0.141 1 801 81 81 THR CG2 C 19.519 0.141 1 802 81 81 THR N N 118.659 0.102 1 803 82 82 ARG H H 8.183 0.025 1 804 82 82 ARG HA H 4.597 0.025 1 805 82 82 ARG HB2 H 1.553 0.025 2 806 82 82 ARG HB3 H 1.144 0.025 2 807 82 82 ARG HG2 H 1.422 0.025 2 808 82 82 ARG HG3 H 1.212 0.025 2 809 82 82 ARG HD2 H 3.061 0.025 2 810 82 82 ARG HD3 H 2.971 0.025 2 811 82 82 ARG CA C 52.171 0.141 1 812 82 82 ARG CB C 29.608 0.141 1 813 82 82 ARG CG C 25.040 0.141 1 814 82 82 ARG CD C 41.074 0.141 1 815 82 82 ARG N N 127.944 0.102 1 816 83 83 VAL H H 8.639 0.025 1 817 83 83 VAL HA H 4.064 0.025 1 818 83 83 VAL HB H 1.835 0.025 1 819 83 83 VAL HG1 H 0.466 0.025 1 820 83 83 VAL HG2 H 0.348 0.025 1 821 83 83 VAL CA C 57.675 0.141 1 822 83 83 VAL CB C 30.315 0.141 1 823 83 83 VAL CG1 C 18.991 0.141 2 824 83 83 VAL CG2 C 17.785 0.141 2 825 83 83 VAL N N 121.617 0.102 1 826 84 84 PHE H H 9.198 0.025 1 827 84 84 PHE HA H 4.967 0.025 1 828 84 84 PHE HB2 H 2.625 0.025 2 829 84 84 PHE HB3 H 2.625 0.025 2 830 84 84 PHE HD1 H 6.969 0.025 3 831 84 84 PHE HD2 H 7.098 0.025 3 832 84 84 PHE HE1 H 7.131 0.025 3 833 84 84 PHE HE2 H 7.131 0.025 3 834 84 84 PHE CA C 53.799 0.141 1 835 84 84 PHE CB C 38.688 0.141 1 836 84 84 PHE CD1 C 128.663 0.141 3 837 84 84 PHE CD2 C 128.663 0.141 3 838 84 84 PHE CE1 C 126.810 0.141 3 839 84 84 PHE CE2 C 126.808 0.141 3 840 84 84 PHE N N 124.702 0.102 1 841 85 85 ILE H H 8.650 0.025 1 842 85 85 ILE HA H 4.447 0.025 1 843 85 85 ILE HB H 1.689 0.025 1 844 85 85 ILE HG12 H 0.613 0.025 2 845 85 85 ILE HG13 H 1.355 0.025 2 846 85 85 ILE HG2 H 0.120 0.025 1 847 85 85 ILE HD1 H 0.559 0.025 1 848 85 85 ILE CA C 57.913 0.141 1 849 85 85 ILE CB C 35.870 0.141 1 850 85 85 ILE CG1 C 24.678 0.141 1 851 85 85 ILE CG2 C 15.123 0.141 1 852 85 85 ILE CD1 C 11.665 0.141 1 853 85 85 ILE N N 123.027 0.102 1 854 86 86 GLU H H 8.754 0.025 1 855 86 86 GLU HA H 4.575 0.025 1 856 86 86 GLU HB2 H 1.906 0.025 2 857 86 86 GLU HB3 H 1.769 0.025 2 858 86 86 GLU HG2 H 2.152 0.025 2 859 86 86 GLU HG3 H 2.053 0.025 2 860 86 86 GLU CA C 51.531 0.141 1 861 86 86 GLU CB C 31.527 0.141 1 862 86 86 GLU CG C 31.960 0.141 1 863 86 86 GLU N N 124.137 0.102 1 864 87 87 LEU H H 8.394 0.025 1 865 87 87 LEU HA H 4.861 0.025 1 866 87 87 LEU HB2 H 1.622 0.025 2 867 87 87 LEU HB3 H 1.311 0.025 2 868 87 87 LEU HG H 1.438 0.025 1 869 87 87 LEU HD1 H 0.698 0.025 1 870 87 87 LEU HD2 H 0.817 0.025 1 871 87 87 LEU CA C 51.130 0.141 1 872 87 87 LEU CB C 41.260 0.141 1 873 87 87 LEU CG C 24.720 0.141 1 874 87 87 LEU CD1 C 21.377 0.141 2 875 87 87 LEU CD2 C 23.344 0.141 2 876 87 87 LEU N N 120.087 0.102 1 877 88 88 ASP H H 8.770 0.025 1 878 88 88 ASP HA H 4.659 0.025 1 879 88 88 ASP HB2 H 3.299 0.025 2 880 88 88 ASP HB3 H 2.549 0.025 2 881 88 88 ASP CA C 49.219 0.141 1 882 88 88 ASP CB C 39.107 0.141 1 883 88 88 ASP N N 123.072 0.102 1 884 89 89 GLU H H 9.033 0.025 1 885 89 89 GLU HA H 4.076 0.025 1 886 89 89 GLU HB2 H 1.993 0.025 2 887 89 89 GLU HB3 H 1.993 0.025 2 888 89 89 GLU HG2 H 2.182 0.025 2 889 89 89 GLU HG3 H 2.205 0.025 2 890 89 89 GLU CA C 55.988 0.141 1 891 89 89 GLU CB C 26.162 0.141 1 892 89 89 GLU CG C 33.006 0.141 1 893 89 89 GLU N N 117.437 0.102 1 894 90 90 ASN H H 8.351 0.025 1 895 90 90 ASN HA H 4.786 0.025 1 896 90 90 ASN HB2 H 2.780 0.025 2 897 90 90 ASN HB3 H 2.875 0.025 2 898 90 90 ASN HD21 H 6.829 0.025 2 899 90 90 ASN HD22 H 8.139 0.025 2 900 90 90 ASN CA C 50.170 0.141 1 901 90 90 ASN CB C 36.696 0.141 1 902 90 90 ASN N N 118.824 0.102 1 903 90 90 ASN ND2 N 116.015 0.102 1 904 91 91 ALA H H 8.284 0.025 1 905 91 91 ALA HA H 3.752 0.025 1 906 91 91 ALA HB H 1.540 0.025 1 907 91 91 ALA CA C 51.255 0.141 1 908 91 91 ALA CB C 13.918 0.141 1 909 91 91 ALA N N 118.167 0.102 1 910 92 92 ASP H H 8.215 0.025 1 911 92 92 ASP HA H 4.932 0.025 1 912 92 92 ASP HB2 H 2.513 0.025 2 913 92 92 ASP HB3 H 2.836 0.025 2 914 92 92 ASP CA C 50.816 0.141 1 915 92 92 ASP CB C 39.170 0.141 1 916 92 92 ASP N N 118.574 0.102 1 917 93 93 VAL H H 8.440 0.025 1 918 93 93 VAL HA H 4.069 0.025 1 919 93 93 VAL HB H 1.648 0.025 1 920 93 93 VAL HG1 H 0.739 0.025 1 921 93 93 VAL HG2 H 0.120 0.025 1 922 93 93 VAL CA C 60.454 0.141 1 923 93 93 VAL CB C 28.988 0.141 1 924 93 93 VAL CG1 C 20.324 0.141 2 925 93 93 VAL CG2 C 19.758 0.141 2 926 93 93 VAL N N 121.604 0.102 1 927 94 94 GLN H H 8.958 0.025 1 928 94 94 GLN HA H 4.761 0.025 1 929 94 94 GLN HB2 H 1.580 0.025 2 930 94 94 GLN HB3 H 1.914 0.025 2 931 94 94 GLN HG2 H 2.329 0.025 2 932 94 94 GLN HG3 H 2.235 0.025 2 933 94 94 GLN HE21 H 6.719 0.025 2 934 94 94 GLN HE22 H 7.291 0.025 2 935 94 94 GLN CA C 50.314 0.141 1 936 94 94 GLN CB C 29.399 0.141 1 937 94 94 GLN CG C 29.611 0.141 1 938 94 94 GLN N N 125.344 0.102 1 939 94 94 GLN NE2 N 110.491 0.102 1 940 95 95 VAL H H 8.420 0.025 1 941 95 95 VAL HA H 5.061 0.025 1 942 95 95 VAL HB H 1.873 0.025 1 943 95 95 VAL HG1 H 0.769 0.025 1 944 95 95 VAL HG2 H 0.796 0.025 1 945 95 95 VAL CA C 57.280 0.141 1 946 95 95 VAL CB C 30.926 0.141 1 947 95 95 VAL CG1 C 19.265 0.141 2 948 95 95 VAL CG2 C 19.749 0.141 2 949 95 95 VAL N N 119.370 0.102 1 950 96 96 PHE H H 9.314 0.025 1 951 96 96 PHE HA H 5.032 0.025 1 952 96 96 PHE HB2 H 2.889 0.025 2 953 96 96 PHE HB3 H 2.889 0.025 2 954 96 96 PHE HD1 H 7.012 0.025 3 955 96 96 PHE HD2 H 7.012 0.025 3 956 96 96 PHE CA C 53.890 0.141 1 957 96 96 PHE CB C 40.503 0.141 1 958 96 96 PHE CD1 C 129.178 0.141 3 959 96 96 PHE CD2 C 129.178 0.141 3 960 96 96 PHE N N 126.219 0.102 1 961 97 97 ILE H H 7.613 0.025 1 962 97 97 ILE HA H 4.814 0.025 1 963 97 97 ILE HB H 1.100 0.025 1 964 97 97 ILE HG12 H 0.578 0.025 2 965 97 97 ILE HG13 H 0.422 0.025 2 966 97 97 ILE HG2 H 0.562 0.025 1 967 97 97 ILE HD1 H -0.046 0.025 1 968 97 97 ILE CA C 55.066 0.141 1 969 97 97 ILE CB C 37.277 0.141 1 970 97 97 ILE CG1 C 24.397 0.141 1 971 97 97 ILE CG2 C 13.895 0.141 1 972 97 97 ILE CD1 C 12.091 0.141 1 973 97 97 ILE N N 123.424 0.102 1 974 98 98 PRO HA H 4.270 0.025 1 975 98 98 PRO HB2 H 2.158 0.025 2 976 98 98 PRO HB3 H 1.856 0.025 2 977 98 98 PRO HG2 H 1.848 0.025 2 978 98 98 PRO HG3 H 1.639 0.025 2 979 98 98 PRO HD2 H 4.107 0.025 2 980 98 98 PRO HD3 H 3.177 0.025 2 981 98 98 PRO CA C 59.998 0.141 1 982 98 98 PRO CB C 29.657 0.141 1 983 98 98 PRO CG C 24.612 0.141 1 984 98 98 PRO CD C 48.106 0.141 1 985 99 99 GLN H H 8.507 0.025 1 986 99 99 GLN HA H 4.455 0.025 1 987 99 99 GLN HB2 H 1.968 0.025 2 988 99 99 GLN HB3 H 2.082 0.025 2 989 99 99 GLN HG2 H 2.327 0.025 2 990 99 99 GLN HG3 H 2.327 0.025 2 991 99 99 GLN HE21 H 6.995 0.025 2 992 99 99 GLN HE22 H 7.536 0.025 2 993 99 99 GLN CA C 52.620 0.141 1 994 99 99 GLN CB C 28.443 0.141 1 995 99 99 GLN CG C 31.505 0.141 1 996 99 99 GLN N N 121.028 0.102 1 997 99 99 GLN NE2 N 113.418 0.102 1 998 100 100 GLY H H 8.356 0.025 1 999 100 100 GLY HA2 H 3.916 0.025 2 1000 100 100 GLY HA3 H 3.960 0.025 2 1001 100 100 GLY CA C 42.628 0.141 1 1002 100 100 GLY N N 110.029 0.102 1 1003 101 101 GLU H H 8.378 0.025 1 1004 101 101 GLU HA H 4.291 0.025 1 1005 101 101 GLU HB2 H 2.004 0.025 2 1006 101 101 GLU HB3 H 2.004 0.025 2 1007 101 101 GLU HG2 H 2.210 0.025 2 1008 101 101 GLU HG3 H 2.210 0.025 2 1009 101 101 GLU CA C 53.751 0.141 1 1010 101 101 GLU CB C 27.830 0.141 1 1011 101 101 GLU CG C 33.615 0.141 1 1012 101 101 GLU N N 120.385 0.102 1 1013 102 102 ILE H H 8.168 0.025 1 1014 102 102 ILE HA H 4.166 0.025 1 1015 102 102 ILE HB H 1.818 0.025 1 1016 102 102 ILE HG12 H 1.369 0.025 2 1017 102 102 ILE HG13 H 1.070 0.025 2 1018 102 102 ILE HG2 H 0.836 0.025 1 1019 102 102 ILE HD1 H 0.774 0.025 1 1020 102 102 ILE CA C 58.368 0.141 1 1021 102 102 ILE CB C 36.713 0.141 1 1022 102 102 ILE CG1 C 24.399 0.141 1 1023 102 102 ILE CG2 C 15.081 0.141 1 1024 102 102 ILE CD1 C 10.601 0.141 1 1025 102 102 ILE N N 120.838 0.102 1 1026 103 103 ASP H H 7.898 0.025 1 1027 103 103 ASP HA H 4.306 0.025 1 1028 103 103 ASP HB2 H 2.570 0.025 2 1029 103 103 ASP HB3 H 2.484 0.025 2 1030 103 103 ASP CA C 53.032 0.141 1 1031 103 103 ASP CB C 39.618 0.141 1 1032 103 103 ASP N N 129.090 0.102 1 stop_ save_