data_17806 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the calcium-bound form of the protein YP_001302112.1 from Parabacteroides distasonis ; _BMRB_accession_number 17806 _BMRB_flat_file_name bmr17806.str _Entry_type original _Submission_date 2011-07-25 _Accession_date 2011-07-25 _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 Serrano Pedro . . 2 Geralt Michael . . 3 Mohanty Biswaranjan . . 4 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" 696 "13C chemical shifts" 532 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-26 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17799 YP_001302112.1 stop_ _Original_release_date 2011-08-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the calcium-bound form of the protein YP_001302112.1 from Parabacteroides distasonis' _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 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_001302112.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YP_001302112.1 $YP_001302112.1 'Calcium ions' $CA 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_001302112.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 13807.372 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; KDDDEPGGKGAMYEVTIEQS GDFRSFIKSVVVVANGTQLK DGATGESLASPVILSDEELA VEKVTLSTTGKAIEFAVSGG VVDGEDGVVNEPMQWVVTVY KNGKEIEKKSLVFRDGKEIS TDDLNLYYN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 ASP 3 3 ASP 4 4 ASP 5 5 GLU 6 6 PRO 7 7 GLY 8 8 GLY 9 9 LYS 10 10 GLY 11 11 ALA 12 12 MET 13 13 TYR 14 14 GLU 15 15 VAL 16 16 THR 17 17 ILE 18 18 GLU 19 19 GLN 20 20 SER 21 21 GLY 22 22 ASP 23 23 PHE 24 24 ARG 25 25 SER 26 26 PHE 27 27 ILE 28 28 LYS 29 29 SER 30 30 VAL 31 31 VAL 32 32 VAL 33 33 VAL 34 34 ALA 35 35 ASN 36 36 GLY 37 37 THR 38 38 GLN 39 39 LEU 40 40 LYS 41 41 ASP 42 42 GLY 43 43 ALA 44 44 THR 45 45 GLY 46 46 GLU 47 47 SER 48 48 LEU 49 49 ALA 50 50 SER 51 51 PRO 52 52 VAL 53 53 ILE 54 54 LEU 55 55 SER 56 56 ASP 57 57 GLU 58 58 GLU 59 59 LEU 60 60 ALA 61 61 VAL 62 62 GLU 63 63 LYS 64 64 VAL 65 65 THR 66 66 LEU 67 67 SER 68 68 THR 69 69 THR 70 70 GLY 71 71 LYS 72 72 ALA 73 73 ILE 74 74 GLU 75 75 PHE 76 76 ALA 77 77 VAL 78 78 SER 79 79 GLY 80 80 GLY 81 81 VAL 82 82 VAL 83 83 ASP 84 84 GLY 85 85 GLU 86 86 ASP 87 87 GLY 88 88 VAL 89 89 VAL 90 90 ASN 91 91 GLU 92 92 PRO 93 93 MET 94 94 GLN 95 95 TRP 96 96 VAL 97 97 VAL 98 98 THR 99 99 VAL 100 100 TYR 101 101 LYS 102 102 ASN 103 103 GLY 104 104 LYS 105 105 GLU 106 106 ILE 107 107 GLU 108 108 LYS 109 109 LYS 110 110 SER 111 111 LEU 112 112 VAL 113 113 PHE 114 114 ARG 115 115 ASP 116 116 GLY 117 117 LYS 118 118 GLU 119 119 ILE 120 120 SER 121 121 THR 122 122 ASP 123 123 ASP 124 124 LEU 125 125 ASN 126 126 LEU 127 127 TYR 128 128 TYR 129 129 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 BMRB 17799 entity 100.00 200 100.00 100.00 1.36e-83 PDB 2LG7 "Nmr Structure Of The Protein Yp_001302112.1 From Parabacteroides Distasonis" 99.22 129 100.00 100.00 1.20e-83 PDB 2LGE "Nmr Structure Of The Calcium-Bound Form Of The Protein Yp_001302112.1 From Parabacteroides Distasonis" 99.22 129 100.00 100.00 1.20e-83 EMBL CUP04873 "Uncharacterised protein [Bacteroides vulgatus]" 100.00 151 100.00 100.00 6.29e-85 EMBL CUP86285 "Uncharacterised protein [Parabacteroides merdae]" 100.00 151 100.00 100.00 6.29e-85 EMBL CUQ25107 "Uncharacterised protein [Bacteroides thetaiotaomicron]" 100.00 151 100.00 100.00 6.29e-85 GB AAO45318 "hypothetical protein BT_p548220 [Bacteroides thetaiotaomicron VPI-5482]" 100.00 151 100.00 100.00 6.29e-85 GB ABR42490 "conserved hypothetical protein [Parabacteroides distasonis ATCC 8503]" 100.00 151 100.00 100.00 6.29e-85 GB EFG18115 "conserved hypothetical protein [Bacteroides vulgatus PC510]" 100.00 151 99.22 100.00 2.93e-84 GB EFK63750 "hypothetical protein HMPREF9008_04638 [Parabacteroides sp. 20_3]" 100.00 151 100.00 100.00 6.29e-85 GB EIY16653 "hypothetical protein HMPREF1063_05125 [Bacteroides dorei CL02T00C15]" 100.00 151 100.00 100.00 6.29e-85 REF NP_818973 "hypothetical protein BT_p548220 [Bacteroides thetaiotaomicron VPI-5482]" 100.00 151 100.00 100.00 6.29e-85 REF WP_005842168 "peptide chain release factor 2 [Bacteroides vulgatus]" 100.00 151 99.22 100.00 2.93e-84 REF WP_007659490 "MULTISPECIES: peptide chain release factor 2 [Bacteroidales]" 100.00 151 100.00 100.00 6.29e-85 REF WP_032583709 "peptide chain release factor 2, partial [Bacteroides fragilis]" 93.80 143 99.17 100.00 1.99e-77 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 27 17:56:14 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YP_001302112.1 'Parabacteroides distasonis' 823 Bacteria . Parabacteroides distasonis 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_001302112.1 '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 $YP_001302112.1 1.2 mM '[U-98% 13C; U-98% 15N]' 'calcium chloride' 10 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 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 'G ntert P.' . . stop_ loop_ _Task refinement 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 . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' 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' 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-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_5D_APSY_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY CBCACONH' _Sample_label $sample_1 save_ save_4D_APSY_HACANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY HACANH' _Sample_label $sample_1 save_ save_5D_APSY_HACACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY 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' 0.145 . 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 n/a indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 n/a 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-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '5D APSY CBCACONH' '4D APSY HACANH' '5D APSY 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_001302112.1 _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 LYS HB2 H 3.819 0.025 2 2 1 1 LYS HB3 H 3.819 0.025 2 3 1 1 LYS C C 167.867 0.16 1 4 1 1 LYS CA C 40.726 0.16 1 5 2 2 ASP H H 8.626 0.025 1 6 2 2 ASP HA H 4.516 0.025 1 7 2 2 ASP C C 173.464 0.16 1 8 2 2 ASP CA C 52.531 0.16 1 9 2 2 ASP CB C 38.330 0.16 1 10 2 2 ASP N N 120.661 0.12 1 11 3 3 ASP H H 8.424 0.025 1 12 3 3 ASP HA H 4.509 0.025 1 13 3 3 ASP HB2 H 2.529 0.025 2 14 3 3 ASP HB3 H 2.615 0.025 2 15 3 3 ASP C C 173.159 0.16 1 16 3 3 ASP CA C 51.682 0.16 1 17 3 3 ASP CB C 38.112 0.16 1 18 3 3 ASP N N 119.152 0.12 1 19 4 4 ASP H H 7.998 0.025 1 20 4 4 ASP HA H 4.474 0.025 1 21 4 4 ASP HB2 H 2.546 0.025 2 22 4 4 ASP HB3 H 2.585 0.025 2 23 4 4 ASP CA C 54.422 0.16 1 24 4 4 ASP CB C 38.298 0.16 1 25 4 4 ASP N N 119.647 0.12 1 26 5 5 GLU H H 8.101 0.025 1 27 5 5 GLU HA H 4.944 0.025 1 28 5 5 GLU HB2 H 1.900 0.025 2 29 5 5 GLU HB3 H 1.900 0.025 2 30 5 5 GLU CA C 50.777 0.16 1 31 5 5 GLU CB C 29.592 0.16 1 32 5 5 GLU N N 121.980 0.12 1 33 6 6 PRO HA H 4.334 0.025 1 34 6 6 PRO HB2 H 2.219 0.025 2 35 6 6 PRO HB3 H 1.860 0.025 2 36 6 6 PRO HG2 H 1.969 0.025 2 37 6 6 PRO HG3 H 1.969 0.025 2 38 6 6 PRO HD2 H 3.722 0.025 2 39 6 6 PRO C C 174.368 0.16 1 40 6 6 PRO CA C 60.790 0.16 1 41 6 6 PRO CB C 29.086 0.16 1 42 6 6 PRO CG C 24.782 0.16 1 43 6 6 PRO CD C 47.775 0.16 1 44 7 7 GLY H H 8.529 0.025 1 45 7 7 GLY HA2 H 3.896 0.025 2 46 7 7 GLY HA3 H 3.896 0.025 2 47 7 7 GLY C C 172.005 0.16 1 48 7 7 GLY CA C 42.661 0.16 1 49 7 7 GLY N N 109.549 0.12 1 50 8 8 GLY H H 8.144 0.025 1 51 8 8 GLY HA2 H 3.912 0.025 2 52 8 8 GLY C C 171.426 0.16 1 53 8 8 GLY CA C 42.668 0.16 1 54 8 8 GLY N N 108.461 0.12 1 55 9 9 LYS H H 8.089 0.025 1 56 9 9 LYS HA H 4.309 0.025 1 57 9 9 LYS HB2 H 1.765 0.025 2 58 9 9 LYS HB3 H 1.628 0.025 2 59 9 9 LYS C C 173.573 0.16 1 60 9 9 LYS CA C 53.171 0.16 1 61 9 9 LYS CB C 31.041 0.16 1 62 9 9 LYS N N 119.936 0.12 1 63 10 10 GLY H H 8.330 0.025 1 64 10 10 GLY HA2 H 3.986 0.025 2 65 10 10 GLY C C 170.173 0.16 1 66 10 10 GLY CA C 41.976 0.16 1 67 10 10 GLY N N 107.507 0.12 1 68 11 11 ALA H H 8.177 0.025 1 69 11 11 ALA HA H 4.510 0.025 1 70 11 11 ALA HB H 0.899 0.025 . 71 11 11 ALA C C 172.113 0.16 1 72 11 11 ALA CA C 47.991 0.16 1 73 11 11 ALA CB C 20.280 0.16 1 74 11 11 ALA N N 121.186 0.12 1 75 12 12 MET H H 7.708 0.025 1 76 12 12 MET HA H 4.414 0.025 1 77 12 12 MET HB2 H 1.709 0.025 2 78 12 12 MET HB3 H 1.906 0.025 2 79 12 12 MET HG2 H 2.383 0.025 2 80 12 12 MET HG3 H 2.151 0.025 2 81 12 12 MET HE H 1.797 0.025 . 82 12 12 MET C C 173.091 0.16 1 83 12 12 MET CA C 51.481 0.16 1 84 12 12 MET CB C 29.836 0.16 1 85 12 12 MET CG C 29.443 0.16 1 86 12 12 MET CE C 14.140 0.16 1 87 12 12 MET N N 118.348 0.12 1 88 13 13 TYR H H 8.075 0.025 1 89 13 13 TYR HA H 5.315 0.025 1 90 13 13 TYR HB2 H 1.269 0.025 2 91 13 13 TYR HB3 H 1.269 0.025 2 92 13 13 TYR HD1 H 6.761 0.025 3 93 13 13 TYR HD2 H 6.761 0.025 3 94 13 13 TYR HE1 H 6.513 0.025 3 95 13 13 TYR HE2 H 6.513 0.025 3 96 13 13 TYR C C 172.548 0.16 1 97 13 13 TYR CA C 53.734 0.16 1 98 13 13 TYR CB C 39.228 0.16 1 99 13 13 TYR CD1 C 128.176 0.16 3 100 13 13 TYR CD2 C 128.176 0.16 3 101 13 13 TYR CE1 C 112.575 0.16 3 102 13 13 TYR CE2 C 112.575 0.16 3 103 13 13 TYR N N 118.821 0.12 1 104 14 14 GLU H H 8.465 0.025 1 105 14 14 GLU HA H 5.025 0.025 1 106 14 14 GLU HB2 H 1.727 0.025 2 107 14 14 GLU HB3 H 1.856 0.025 2 108 14 14 GLU HG2 H 2.122 0.025 2 109 14 14 GLU HG3 H 1.850 0.025 2 110 14 14 GLU C C 170.538 0.16 1 111 14 14 GLU CA C 51.901 0.16 1 112 14 14 GLU CB C 31.010 0.16 1 113 14 14 GLU CG C 33.055 0.16 1 114 14 14 GLU N N 121.324 0.12 1 115 15 15 VAL H H 9.443 0.025 1 116 15 15 VAL HA H 5.867 0.025 1 117 15 15 VAL HB H 2.068 0.025 1 118 15 15 VAL HG1 H 0.848 0.025 . 119 15 15 VAL HG2 H 1.039 0.025 . 120 15 15 VAL C C 169.568 0.16 1 121 15 15 VAL CA C 55.198 0.16 1 122 15 15 VAL CB C 32.804 0.16 1 123 15 15 VAL CG1 C 19.798 0.16 2 124 15 15 VAL CG2 C 17.096 0.16 2 125 15 15 VAL N N 123.502 0.12 1 126 16 16 THR H H 9.124 0.025 1 127 16 16 THR HA H 5.397 0.025 1 128 16 16 THR HB H 3.923 0.025 1 129 16 16 THR HG2 H 1.164 0.025 . 130 16 16 THR C C 170.891 0.16 1 131 16 16 THR CA C 56.252 0.16 1 132 16 16 THR CB C 68.930 0.16 1 133 16 16 THR CG2 C 19.232 0.16 1 134 16 16 THR N N 118.576 0.12 1 135 17 17 ILE H H 9.023 0.025 1 136 17 17 ILE HA H 4.290 0.025 1 137 17 17 ILE HB H 1.240 0.025 1 138 17 17 ILE HG12 H 0.414 0.025 . 139 17 17 ILE HG13 H 0.414 0.025 . 140 17 17 ILE HG2 H 0.146 0.025 . 141 17 17 ILE HD1 H -0.305 0.025 . 142 17 17 ILE C C 171.474 0.16 1 143 17 17 ILE CA C 58.186 0.16 1 144 17 17 ILE CB C 37.602 0.16 1 145 17 17 ILE CG1 C 25.012 0.16 1 146 17 17 ILE CG2 C 11.330 0.16 1 147 17 17 ILE CD1 C 13.019 0.16 1 148 17 17 ILE N N 124.351 0.12 1 149 18 18 GLU H H 8.602 0.025 1 150 18 18 GLU HA H 4.944 0.025 1 151 18 18 GLU HB2 H 1.890 0.025 2 152 18 18 GLU HB3 H 2.039 0.025 2 153 18 18 GLU HG2 H 1.992 0.025 2 154 18 18 GLU HG3 H 2.029 0.025 2 155 18 18 GLU C C 173.320 0.16 1 156 18 18 GLU CA C 51.877 0.16 1 157 18 18 GLU CB C 29.789 0.16 1 158 18 18 GLU CG C 34.840 0.16 1 159 18 18 GLU N N 125.259 0.12 1 160 19 19 GLN H H 9.418 0.025 1 161 19 19 GLN HA H 5.499 0.025 1 162 19 19 GLN HB2 H 1.241 0.025 2 163 19 19 GLN HB3 H 0.756 0.025 2 164 19 19 GLN HG2 H 1.595 0.025 2 165 19 19 GLN HG3 H 1.595 0.025 2 166 19 19 GLN HE21 H 6.838 0.025 2 167 19 19 GLN HE22 H 7.126 0.025 2 168 19 19 GLN C C 171.992 0.16 1 169 19 19 GLN CA C 51.255 0.16 1 170 19 19 GLN CB C 29.685 0.16 1 171 19 19 GLN CG C 32.616 0.16 1 172 19 19 GLN N N 123.950 0.12 1 173 19 19 GLN NE2 N 112.127 0.12 1 174 20 20 SER H H 8.954 0.025 1 175 20 20 SER HA H 4.930 0.025 1 176 20 20 SER HB2 H 3.916 0.025 2 177 20 20 SER HB3 H 4.043 0.025 2 178 20 20 SER C C 172.362 0.16 1 179 20 20 SER CA C 54.843 0.16 1 180 20 20 SER CB C 62.541 0.16 1 181 20 20 SER N N 114.358 0.12 1 182 21 21 GLY H H 9.006 0.025 1 183 21 21 GLY HA2 H 3.952 0.025 2 184 21 21 GLY HA3 H 4.469 0.025 2 185 21 21 GLY C C 173.531 0.16 1 186 21 21 GLY CA C 42.969 0.16 1 187 21 21 GLY N N 109.346 0.12 1 188 22 22 ASP H H 8.273 0.025 1 189 22 22 ASP HA H 4.942 0.025 1 190 22 22 ASP HB2 H 2.411 0.025 2 191 22 22 ASP HB3 H 3.196 0.025 2 192 22 22 ASP C C 175.379 0.16 1 193 22 22 ASP CA C 50.620 0.16 1 194 22 22 ASP CB C 36.409 0.16 1 195 22 22 ASP N N 126.409 0.12 1 196 23 23 PHE H H 7.833 0.025 1 197 23 23 PHE HA H 4.969 0.025 1 198 23 23 PHE HB2 H 3.124 0.025 2 199 23 23 PHE HB3 H 2.750 0.025 2 200 23 23 PHE HD1 H 6.875 0.025 3 201 23 23 PHE HD2 H 6.875 0.025 3 202 23 23 PHE HE1 H 7.218 0.025 3 203 23 23 PHE HE2 H 7.218 0.025 3 204 23 23 PHE C C 175.193 0.16 1 205 23 23 PHE CA C 57.350 0.16 1 206 23 23 PHE CB C 36.328 0.16 1 207 23 23 PHE CD1 C 127.478 0.16 3 208 23 23 PHE CD2 C 127.485 0.16 3 209 23 23 PHE CE1 C 127.470 0.16 3 210 23 23 PHE CE2 C 127.470 0.16 3 211 23 23 PHE N N 116.268 0.12 1 212 24 24 ARG H H 8.103 0.025 1 213 24 24 ARG HA H 3.950 0.025 1 214 24 24 ARG HB2 H 1.741 0.025 2 215 24 24 ARG HB3 H 1.475 0.025 2 216 24 24 ARG HG2 H 1.202 0.025 2 217 24 24 ARG HG3 H 0.894 0.025 2 218 24 24 ARG HD2 H 2.870 0.025 2 219 24 24 ARG HD3 H 3.060 0.025 2 220 24 24 ARG C C 174.288 0.16 1 221 24 24 ARG CA C 55.578 0.16 1 222 24 24 ARG CB C 26.301 0.16 1 223 24 24 ARG CG C 26.182 0.16 1 224 24 24 ARG CD C 40.151 0.16 1 225 24 24 ARG N N 121.463 0.12 1 226 25 25 SER H H 7.399 0.025 1 227 25 25 SER HA H 4.197 0.025 1 228 25 25 SER HB2 H 3.568 0.025 2 229 25 25 SER HB3 H 3.568 0.025 2 230 25 25 SER C C 169.877 0.16 1 231 25 25 SER CA C 56.988 0.16 1 232 25 25 SER CB C 60.400 0.16 1 233 25 25 SER N N 113.672 0.12 1 234 26 26 PHE H H 6.909 0.025 1 235 26 26 PHE HA H 4.407 0.025 1 236 26 26 PHE HB2 H 2.461 0.025 2 237 26 26 PHE HB3 H 2.684 0.025 2 238 26 26 PHE HD1 H 6.876 0.025 3 239 26 26 PHE HD2 H 6.876 0.025 3 240 26 26 PHE HE1 H 7.153 0.025 3 241 26 26 PHE HE2 H 7.153 0.025 3 242 26 26 PHE HZ H 6.989 0.025 1 243 26 26 PHE C C 172.044 0.16 1 244 26 26 PHE CA C 54.275 0.16 1 245 26 26 PHE CB C 39.144 0.16 1 246 26 26 PHE CD1 C 127.552 0.16 3 247 26 26 PHE CD2 C 127.552 0.16 3 248 26 26 PHE CE1 C 126.096 0.16 3 249 26 26 PHE CE2 C 126.096 0.16 3 250 26 26 PHE CZ C 124.650 0.16 1 251 26 26 PHE N N 118.894 0.12 1 252 27 27 ILE H H 8.950 0.025 1 253 27 27 ILE HA H 4.954 0.025 1 254 27 27 ILE HB H 1.685 0.025 1 255 27 27 ILE HG12 H 1.027 0.025 2 256 27 27 ILE HG13 H 1.437 0.025 2 257 27 27 ILE HD1 H 0.766 0.025 . 258 27 27 ILE C C 174.880 0.16 1 259 27 27 ILE CA C 57.885 0.16 1 260 27 27 ILE CB C 35.035 0.16 1 261 27 27 ILE CG1 C 24.274 0.16 1 262 27 27 ILE CD1 C 10.489 0.16 1 263 27 27 ILE N N 123.975 0.12 1 264 28 28 LYS H H 10.059 0.025 1 265 28 28 LYS HA H 4.893 0.025 1 266 28 28 LYS HB2 H 1.995 0.025 2 267 28 28 LYS HB3 H 1.663 0.025 2 268 28 28 LYS HD2 H 2.052 0.025 2 269 28 28 LYS C C 172.925 0.16 1 270 28 28 LYS CA C 52.688 0.16 1 271 28 28 LYS CB C 31.345 0.16 1 272 28 28 LYS N N 131.216 0.12 1 273 29 29 SER H H 8.347 0.025 1 274 29 29 SER HA H 5.021 0.025 1 275 29 29 SER HB2 H 3.616 0.025 2 276 29 29 SER HB3 H 3.647 0.025 2 277 29 29 SER C C 170.710 0.16 1 278 29 29 SER CA C 54.321 0.16 1 279 29 29 SER CB C 62.420 0.16 1 280 29 29 SER N N 114.165 0.12 1 281 30 30 VAL H H 8.247 0.025 1 282 30 30 VAL HA H 4.865 0.025 1 283 30 30 VAL HB H 1.579 0.025 1 284 30 30 VAL HG1 H 0.637 0.025 . 285 30 30 VAL HG2 H 0.493 0.025 . 286 30 30 VAL C C 170.470 0.16 1 287 30 30 VAL CA C 58.534 0.16 1 288 30 30 VAL CB C 34.108 0.16 1 289 30 30 VAL CG1 C 24.097 0.16 2 290 30 30 VAL CG2 C 18.428 0.16 2 291 30 30 VAL N N 123.940 0.12 1 292 31 31 VAL H H 9.194 0.025 1 293 31 31 VAL HA H 4.947 0.025 1 294 31 31 VAL HB H 1.772 0.025 1 295 31 31 VAL HG1 H 0.493 0.025 . 296 31 31 VAL HG2 H 0.649 0.025 . 297 31 31 VAL C C 172.604 0.16 1 298 31 31 VAL CA C 58.201 0.16 1 299 31 31 VAL CB C 31.450 0.16 1 300 31 31 VAL CG1 C 18.489 0.16 2 301 31 31 VAL CG2 C 18.243 0.16 2 302 31 31 VAL N N 127.113 0.12 1 303 32 32 VAL H H 9.056 0.025 1 304 32 32 VAL HA H 4.610 0.025 1 305 32 32 VAL HB H 1.653 0.025 1 306 32 32 VAL HG1 H 0.536 0.025 . 307 32 32 VAL HG2 H 0.647 0.025 . 308 32 32 VAL C C 171.008 0.16 1 309 32 32 VAL CA C 58.045 0.16 1 310 32 32 VAL CB C 31.227 0.16 1 311 32 32 VAL CG1 C 19.905 0.16 2 312 32 32 VAL CG2 C 18.797 0.16 2 313 32 32 VAL N N 127.990 0.12 1 314 33 33 VAL H H 8.718 0.025 1 315 33 33 VAL HA H 4.125 0.025 1 316 33 33 VAL HB H 1.642 0.025 1 317 33 33 VAL HG1 H 0.673 0.025 . 318 33 33 VAL HG2 H 0.673 0.025 . 319 33 33 VAL C C 171.319 0.16 1 320 33 33 VAL CA C 57.510 0.16 1 321 33 33 VAL CB C 32.301 0.16 1 322 33 33 VAL CG1 C 18.366 0.16 2 323 33 33 VAL CG2 C 18.366 0.16 2 324 33 33 VAL N N 126.994 0.12 1 325 34 34 ALA H H 8.746 0.025 1 326 34 34 ALA HA H 5.037 0.025 1 327 34 34 ALA HB H 1.221 0.025 . 328 34 34 ALA C C 171.857 0.16 1 329 34 34 ALA CA C 46.843 0.16 1 330 34 34 ALA CB C 19.393 0.16 1 331 34 34 ALA N N 128.089 0.12 1 332 35 35 ASN H H 7.857 0.025 1 333 35 35 ASN HA H 4.723 0.025 1 334 35 35 ASN HB2 H 2.696 0.025 2 335 35 35 ASN HB3 H 2.863 0.025 2 336 35 35 ASN HD21 H 6.839 0.025 2 337 35 35 ASN HD22 H 8.095 0.025 2 338 35 35 ASN C C 174.005 0.16 1 339 35 35 ASN CA C 50.947 0.16 1 340 35 35 ASN CB C 36.618 0.16 1 341 35 35 ASN N N 119.680 0.12 1 342 35 35 ASN ND2 N 111.980 0.12 1 343 36 36 GLY H H 8.779 0.025 1 344 36 36 GLY HA2 H 4.494 0.025 2 345 36 36 GLY HA3 H 3.723 0.025 2 346 36 36 GLY C C 170.573 0.16 1 347 36 36 GLY CA C 42.361 0.16 1 348 36 36 GLY N N 113.112 0.12 1 349 37 37 THR H H 7.553 0.025 1 350 37 37 THR HA H 4.654 0.025 1 351 37 37 THR HB H 4.001 0.025 1 352 37 37 THR HG2 H 1.029 0.025 . 353 37 37 THR C C 169.734 0.16 1 354 37 37 THR CA C 56.447 0.16 1 355 37 37 THR CB C 66.539 0.16 1 356 37 37 THR CG2 C 16.419 0.16 1 357 37 37 THR N N 114.086 0.12 1 358 38 38 GLN H H 8.100 0.025 1 359 38 38 GLN HA H 4.746 0.025 1 360 38 38 GLN HB2 H 2.093 0.025 2 361 38 38 GLN HB3 H 2.093 0.025 2 362 38 38 GLN HG2 H 2.299 0.025 2 363 38 38 GLN HG3 H 2.203 0.025 2 364 38 38 GLN HE21 H 7.176 0.025 2 365 38 38 GLN HE22 H 6.712 0.025 2 366 38 38 GLN C C 172.380 0.16 1 367 38 38 GLN CA C 52.425 0.16 1 368 38 38 GLN CB C 28.867 0.16 1 369 38 38 GLN CG C 32.464 0.16 1 370 38 38 GLN N N 119.203 0.12 1 371 38 38 GLN NE2 N 110.825 0.12 1 372 39 39 LEU H H 8.924 0.025 1 373 39 39 LEU HA H 5.160 0.025 1 374 39 39 LEU HB2 H 1.282 0.025 2 375 39 39 LEU HB3 H 1.663 0.025 2 376 39 39 LEU HG H 1.542 0.025 1 377 39 39 LEU HD1 H 0.831 0.025 . 378 39 39 LEU HD2 H 0.910 0.025 . 379 39 39 LEU C C 172.026 0.16 1 380 39 39 LEU CA C 49.992 0.16 1 381 39 39 LEU CB C 42.726 0.16 1 382 39 39 LEU CG C 25.774 0.16 1 383 39 39 LEU CD1 C 22.738 0.16 2 384 39 39 LEU CD2 C 21.499 0.16 2 385 39 39 LEU N N 120.932 0.12 1 386 40 40 LYS H H 9.478 0.025 1 387 40 40 LYS HA H 4.975 0.025 1 388 40 40 LYS HB2 H 1.581 0.025 2 389 40 40 LYS HB3 H 1.282 0.025 2 390 40 40 LYS HG2 H 0.909 0.025 2 391 40 40 LYS HG3 H 0.966 0.025 2 392 40 40 LYS HD2 H 1.410 0.025 2 393 40 40 LYS HD3 H 1.410 0.025 2 394 40 40 LYS HE2 H 2.749 0.025 2 395 40 40 LYS HE3 H 2.749 0.025 2 396 40 40 LYS C C 173.834 0.16 1 397 40 40 LYS CA C 51.772 0.16 1 398 40 40 LYS CB C 31.931 0.16 1 399 40 40 LYS CG C 21.473 0.16 1 400 40 40 LYS CD C 26.641 0.16 1 401 40 40 LYS CE C 39.279 0.16 1 402 40 40 LYS N N 121.508 0.12 1 403 41 41 ASP H H 8.526 0.025 1 404 41 41 ASP HA H 4.889 0.025 1 405 41 41 ASP HB2 H 2.967 0.025 2 406 41 41 ASP HB3 H 2.469 0.025 2 407 41 41 ASP C C 175.239 0.16 1 408 41 41 ASP CA C 51.069 0.16 1 409 41 41 ASP CB C 39.868 0.16 1 410 41 41 ASP N N 127.693 0.12 1 411 42 42 GLY H H 8.831 0.025 1 412 42 42 GLY HA2 H 3.725 0.025 2 413 42 42 GLY HA3 H 3.665 0.025 2 414 42 42 GLY C C 171.978 0.16 1 415 42 42 GLY CA C 44.499 0.16 1 416 42 42 GLY N N 115.554 0.12 1 417 43 43 ALA H H 8.647 0.025 1 418 43 43 ALA HA H 4.355 0.025 1 419 43 43 ALA HB H 1.549 0.025 . 420 43 43 ALA C C 176.928 0.16 1 421 43 43 ALA CA C 51.494 0.16 1 422 43 43 ALA CB C 16.880 0.16 1 423 43 43 ALA N N 122.215 0.12 1 424 44 44 THR H H 7.766 0.025 1 425 44 44 THR HA H 4.395 0.025 1 426 44 44 THR HB H 4.322 0.025 1 427 44 44 THR HG2 H 1.191 0.025 . 428 44 44 THR C C 174.012 0.16 1 429 44 44 THR CA C 58.648 0.16 1 430 44 44 THR CB C 68.581 0.16 1 431 44 44 THR CG2 C 18.565 0.16 1 432 44 44 THR N N 105.783 0.12 1 433 45 45 GLY H H 8.385 0.025 1 434 45 45 GLY HA2 H 4.116 0.025 2 435 45 45 GLY HA3 H 3.616 0.025 2 436 45 45 GLY C C 171.055 0.16 1 437 45 45 GLY CA C 43.005 0.16 1 438 45 45 GLY N N 111.388 0.12 1 439 46 46 GLU H H 7.817 0.025 1 440 46 46 GLU HA H 4.142 0.025 1 441 46 46 GLU HB2 H 1.841 0.025 2 442 46 46 GLU HB3 H 1.923 0.025 2 443 46 46 GLU HG2 H 2.272 0.025 2 444 46 46 GLU HG3 H 2.164 0.025 2 445 46 46 GLU C C 172.774 0.16 1 446 46 46 GLU CA C 53.896 0.16 1 447 46 46 GLU CB C 28.201 0.16 1 448 46 46 GLU CG C 33.133 0.16 1 449 46 46 GLU N N 120.992 0.12 1 450 47 47 SER H H 8.466 0.025 1 451 47 47 SER HA H 4.880 0.025 1 452 47 47 SER HB2 H 3.687 0.025 2 453 47 47 SER HB3 H 3.603 0.025 2 454 47 47 SER C C 170.950 0.16 1 455 47 47 SER CA C 55.258 0.16 1 456 47 47 SER CB C 61.052 0.16 1 457 47 47 SER N N 117.885 0.12 1 458 48 48 LEU H H 9.501 0.025 1 459 48 48 LEU HA H 4.559 0.025 1 460 48 48 LEU HB2 H 1.489 0.025 2 461 48 48 LEU HB3 H 1.489 0.025 2 462 48 48 LEU HG H 1.507 0.025 1 463 48 48 LEU HD1 H 0.810 0.025 . 464 48 48 LEU HD2 H 0.818 0.025 . 465 48 48 LEU C C 172.802 0.16 1 466 48 48 LEU CA C 50.957 0.16 1 467 48 48 LEU CB C 42.847 0.16 1 468 48 48 LEU CG C 24.039 0.16 1 469 48 48 LEU CD1 C 23.551 0.16 2 470 48 48 LEU CD2 C 20.636 0.16 2 471 48 48 LEU N N 127.192 0.12 1 472 49 49 ALA H H 8.131 0.025 1 473 49 49 ALA HA H 4.271 0.025 1 474 49 49 ALA HB H 1.295 0.025 . 475 49 49 ALA C C 173.821 0.16 1 476 49 49 ALA CA C 48.706 0.16 1 477 49 49 ALA CB C 16.380 0.16 1 478 49 49 ALA N N 123.115 0.12 1 479 50 50 SER H H 8.315 0.025 1 480 50 50 SER HA H 4.652 0.025 1 481 50 50 SER HB2 H 3.915 0.025 2 482 50 50 SER HB3 H 3.733 0.025 2 483 50 50 SER CA C 52.442 0.16 1 484 50 50 SER CB C 61.238 0.16 1 485 50 50 SER N N 112.472 0.12 1 486 51 51 PRO HA H 5.183 0.025 1 487 51 51 PRO HB2 H 2.022 0.025 2 488 51 51 PRO HB3 H 1.614 0.025 2 489 51 51 PRO HG2 H 1.856 0.025 2 490 51 51 PRO HG3 H 1.805 0.025 2 491 51 51 PRO HD2 H 3.551 0.025 2 492 51 51 PRO HD3 H 3.526 0.025 2 493 51 51 PRO C C 172.809 0.16 1 494 51 51 PRO CA C 59.408 0.16 1 495 51 51 PRO CB C 32.279 0.16 1 496 51 51 PRO CG C 21.834 0.16 1 497 51 51 PRO CD C 47.673 0.16 1 498 52 52 VAL H H 9.022 0.025 1 499 52 52 VAL HA H 4.119 0.025 1 500 52 52 VAL HB H 1.751 0.025 1 501 52 52 VAL HG1 H 0.718 0.025 . 502 52 52 VAL HG2 H 0.910 0.025 . 503 52 52 VAL C C 171.498 0.16 1 504 52 52 VAL CA C 59.001 0.16 1 505 52 52 VAL CB C 30.826 0.16 1 506 52 52 VAL CG1 C 18.030 0.16 2 507 52 52 VAL CG2 C 21.761 0.16 2 508 52 52 VAL N N 122.574 0.12 1 509 53 53 ILE H H 8.381 0.025 1 510 53 53 ILE HA H 4.557 0.025 1 511 53 53 ILE HB H 1.700 0.025 1 512 53 53 ILE HG12 H 1.399 0.025 2 513 53 53 ILE HG13 H 0.992 0.025 2 514 53 53 ILE HG2 H 0.706 0.025 . 515 53 53 ILE HD1 H 0.763 0.025 . 516 53 53 ILE C C 173.343 0.16 1 517 53 53 ILE CA C 57.398 0.16 1 518 53 53 ILE CB C 36.096 0.16 1 519 53 53 ILE CG1 C 25.028 0.16 1 520 53 53 ILE CG2 C 14.718 0.16 1 521 53 53 ILE CD1 C 10.703 0.16 1 522 53 53 ILE N N 127.591 0.12 1 523 54 54 LEU H H 9.645 0.025 1 524 54 54 LEU HA H 4.537 0.025 1 525 54 54 LEU HB2 H 1.932 0.025 2 526 54 54 LEU HB3 H 1.145 0.025 2 527 54 54 LEU HG H 1.420 0.025 1 528 54 54 LEU HD1 H 0.652 0.025 . 529 54 54 LEU HD2 H 0.561 0.025 . 530 54 54 LEU C C 172.496 0.16 1 531 54 54 LEU CA C 50.837 0.16 1 532 54 54 LEU CB C 39.611 0.16 1 533 54 54 LEU CG C 23.830 0.16 1 534 54 54 LEU CD1 C 20.508 0.16 2 535 54 54 LEU CD2 C 22.997 0.16 2 536 54 54 LEU N N 129.185 0.12 1 537 55 55 SER H H 8.932 0.025 1 538 55 55 SER HA H 5.074 0.025 1 539 55 55 SER HB2 H 4.029 0.025 2 540 55 55 SER HB3 H 4.271 0.025 2 541 55 55 SER C C 172.109 0.16 1 542 55 55 SER CA C 53.397 0.16 1 543 55 55 SER CB C 63.331 0.16 1 544 55 55 SER N N 120.367 0.12 1 545 56 56 ASP H H 8.369 0.025 1 546 56 56 ASP HA H 4.392 0.025 1 547 56 56 ASP HB2 H 2.588 0.025 2 548 56 56 ASP HB3 H 2.666 0.025 2 549 56 56 ASP C C 175.957 0.16 1 550 56 56 ASP CA C 56.602 0.16 1 551 56 56 ASP CB C 39.365 0.16 1 552 56 56 ASP N N 119.741 0.12 1 553 57 57 GLU H H 8.329 0.025 1 554 57 57 GLU HA H 4.045 0.025 1 555 57 57 GLU HB2 H 1.943 0.025 2 556 57 57 GLU HB3 H 1.899 0.025 2 557 57 57 GLU HG2 H 2.275 0.025 2 558 57 57 GLU HG3 H 2.275 0.025 2 559 57 57 GLU C C 176.187 0.16 1 560 57 57 GLU CA C 56.535 0.16 1 561 57 57 GLU CB C 26.381 0.16 1 562 57 57 GLU CG C 33.394 0.16 1 563 57 57 GLU N N 117.479 0.12 1 564 58 58 GLU H H 7.789 0.025 1 565 58 58 GLU HA H 4.212 0.025 1 566 58 58 GLU HB2 H 2.217 0.025 2 567 58 58 GLU HB3 H 2.140 0.025 2 568 58 58 GLU HG2 H 2.253 0.025 2 569 58 58 GLU HG3 H 2.599 0.025 2 570 58 58 GLU C C 174.076 0.16 1 571 58 58 GLU CA C 56.515 0.16 1 572 58 58 GLU CB C 27.368 0.16 1 573 58 58 GLU CG C 34.238 0.16 1 574 58 58 GLU N N 118.716 0.12 1 575 59 59 LEU H H 7.746 0.025 1 576 59 59 LEU HA H 4.430 0.025 1 577 59 59 LEU HB2 H 1.960 0.025 2 578 59 59 LEU HB3 H 1.623 0.025 2 579 59 59 LEU HG H 1.470 0.025 1 580 59 59 LEU HD1 H 0.532 0.025 . 581 59 59 LEU HD2 H 0.641 0.025 . 582 59 59 LEU C C 172.911 0.16 1 583 59 59 LEU CA C 50.670 0.16 1 584 59 59 LEU CB C 39.169 0.16 1 585 59 59 LEU CG C 23.789 0.16 1 586 59 59 LEU CD1 C 19.145 0.16 2 587 59 59 LEU CD2 C 24.012 0.16 2 588 59 59 LEU N N 116.833 0.12 1 589 60 60 ALA H H 7.294 0.025 1 590 60 60 ALA HA H 4.569 0.025 1 591 60 60 ALA HB H 1.499 0.025 . 592 60 60 ALA C C 174.596 0.16 1 593 60 60 ALA CA C 50.436 0.16 1 594 60 60 ALA CB C 16.173 0.16 1 595 60 60 ALA N N 121.791 0.12 1 596 61 61 VAL H H 6.768 0.025 1 597 61 61 VAL HA H 4.540 0.025 1 598 61 61 VAL HB H 2.298 0.025 1 599 61 61 VAL HG1 H 0.819 0.025 . 600 61 61 VAL HG2 H 0.953 0.025 . 601 61 61 VAL C C 171.870 0.16 1 602 61 61 VAL CA C 56.374 0.16 1 603 61 61 VAL CB C 30.988 0.16 1 604 61 61 VAL CG1 C 15.599 0.16 2 605 61 61 VAL CG2 C 18.813 0.16 2 606 61 61 VAL N N 109.641 0.12 1 607 62 62 GLU H H 8.648 0.025 1 608 62 62 GLU HA H 3.628 0.025 1 609 62 62 GLU HB2 H 2.128 0.025 2 610 62 62 GLU HB3 H 2.128 0.025 2 611 62 62 GLU HG2 H 2.478 0.025 2 612 62 62 GLU HG3 H 2.509 0.025 2 613 62 62 GLU C C 172.445 0.16 1 614 62 62 GLU CA C 56.944 0.16 1 615 62 62 GLU CB C 27.491 0.16 1 616 62 62 GLU CG C 34.323 0.16 1 617 62 62 GLU N N 117.682 0.12 1 618 63 63 LYS H H 7.435 0.025 1 619 63 63 LYS HA H 5.395 0.025 1 620 63 63 LYS HB2 H 1.634 0.025 2 621 63 63 LYS HG2 H 1.069 0.025 2 622 63 63 LYS HG3 H 1.069 0.025 2 623 63 63 LYS HD2 H 1.540 0.025 2 624 63 63 LYS HD3 H 1.540 0.025 2 625 63 63 LYS HE2 H 2.689 0.025 2 626 63 63 LYS HE3 H 2.689 0.025 2 627 63 63 LYS C C 171.966 0.16 1 628 63 63 LYS CA C 52.108 0.16 1 629 63 63 LYS CB C 32.957 0.16 1 630 63 63 LYS CG C 22.712 0.16 1 631 63 63 LYS CD C 26.890 0.16 1 632 63 63 LYS N N 117.306 0.12 1 633 64 64 VAL H H 8.528 0.025 1 634 64 64 VAL HA H 4.228 0.025 1 635 64 64 VAL HB H 1.607 0.025 1 636 64 64 VAL HG1 H 0.718 0.025 . 637 64 64 VAL HG2 H 0.718 0.025 . 638 64 64 VAL C C 171.468 0.16 1 639 64 64 VAL CA C 58.285 0.16 1 640 64 64 VAL CB C 32.832 0.16 1 641 64 64 VAL CG1 C 18.216 0.16 2 642 64 64 VAL CG2 C 18.216 0.16 2 643 64 64 VAL N N 125.885 0.12 1 644 65 65 THR H H 8.858 0.025 1 645 65 65 THR HA H 5.227 0.025 1 646 65 65 THR HB H 3.742 0.025 1 647 65 65 THR HG2 H 1.021 0.025 . 648 65 65 THR C C 170.784 0.16 1 649 65 65 THR CA C 58.357 0.16 1 650 65 65 THR CB C 68.988 0.16 1 651 65 65 THR CG2 C 18.309 0.16 1 652 65 65 THR N N 122.384 0.12 1 653 66 66 LEU H H 8.796 0.025 1 654 66 66 LEU HA H 5.366 0.025 1 655 66 66 LEU HB2 H 1.259 0.025 2 656 66 66 LEU HB3 H 1.596 0.025 2 657 66 66 LEU HG H 1.567 0.025 1 658 66 66 LEU HD1 H 0.717 0.025 . 659 66 66 LEU HD2 H 0.848 0.025 . 660 66 66 LEU C C 172.713 0.16 1 661 66 66 LEU CA C 50.739 0.16 1 662 66 66 LEU CB C 44.416 0.16 1 663 66 66 LEU CG C 24.877 0.16 1 664 66 66 LEU CD1 C 23.952 0.16 2 665 66 66 LEU CD2 C 21.738 0.16 2 666 66 66 LEU N N 125.107 0.12 1 667 67 67 SER H H 8.358 0.025 1 668 67 67 SER HA H 5.333 0.025 1 669 67 67 SER HB2 H 3.717 0.025 2 670 67 67 SER HB3 H 3.834 0.025 2 671 67 67 SER C C 171.414 0.16 1 672 67 67 SER CA C 53.149 0.16 1 673 67 67 SER CB C 62.433 0.16 1 674 67 67 SER N N 114.475 0.12 1 675 68 68 THR H H 9.039 0.025 1 676 68 68 THR HA H 5.058 0.025 1 677 68 68 THR HB H 5.024 0.025 1 678 68 68 THR HG2 H 1.300 0.025 . 679 68 68 THR C C 173.612 0.16 1 680 68 68 THR CA C 58.549 0.16 1 681 68 68 THR CB C 66.452 0.16 1 682 68 68 THR CG2 C 21.066 0.16 1 683 68 68 THR N N 114.239 0.12 1 684 69 69 THR H H 8.626 0.025 1 685 69 69 THR HA H 3.972 0.025 1 686 69 69 THR HB H 4.175 0.025 1 687 69 69 THR HG2 H 0.989 0.025 . 688 69 69 THR C C 172.686 0.16 1 689 69 69 THR CA C 60.677 0.16 1 690 69 69 THR CB C 65.089 0.16 1 691 69 69 THR CG2 C 20.360 0.16 1 692 69 69 THR N N 115.512 0.12 1 693 70 70 GLY H H 7.585 0.025 1 694 70 70 GLY HA2 H 4.140 0.025 2 695 70 70 GLY HA3 H 3.638 0.025 2 696 70 70 GLY C C 169.830 0.16 1 697 70 70 GLY CA C 40.969 0.16 1 698 70 70 GLY N N 112.649 0.12 1 699 71 71 LYS H H 8.301 0.025 1 700 71 71 LYS HA H 3.737 0.025 1 701 71 71 LYS HB2 H 1.492 0.025 2 702 71 71 LYS HB3 H 1.191 0.025 2 703 71 71 LYS HG2 H 1.301 0.025 2 704 71 71 LYS HG3 H 1.301 0.025 2 705 71 71 LYS HD2 H 1.312 0.025 2 706 71 71 LYS HD3 H 1.312 0.025 2 707 71 71 LYS HE2 H 3.755 0.025 2 708 71 71 LYS HE3 H 3.988 0.025 2 709 71 71 LYS C C 173.223 0.16 1 710 71 71 LYS CA C 54.715 0.16 1 711 71 71 LYS CB C 30.657 0.16 1 712 71 71 LYS CG C 21.035 0.16 1 713 71 71 LYS CD C 26.710 0.16 1 714 71 71 LYS CE C 41.827 0.16 1 715 71 71 LYS N N 120.451 0.12 1 716 72 72 ALA H H 9.155 0.025 1 717 72 72 ALA HA H 4.850 0.025 1 718 72 72 ALA HB H 1.556 0.025 . 719 72 72 ALA C C 175.406 0.16 1 720 72 72 ALA CA C 46.988 0.16 1 721 72 72 ALA CB C 19.325 0.16 1 722 72 72 ALA N N 123.707 0.12 1 723 73 73 ILE H H 8.625 0.025 1 724 73 73 ILE HA H 4.053 0.025 1 725 73 73 ILE HB H 1.830 0.025 1 726 73 73 ILE HG12 H 1.404 0.025 2 727 73 73 ILE HG13 H 1.127 0.025 2 728 73 73 ILE HG2 H 0.877 0.025 . 729 73 73 ILE HD1 H 0.767 0.025 . 730 73 73 ILE C C 173.411 0.16 1 731 73 73 ILE CA C 59.751 0.16 1 732 73 73 ILE CB C 36.151 0.16 1 733 73 73 ILE CG1 C 24.735 0.16 1 734 73 73 ILE CG2 C 15.423 0.16 1 735 73 73 ILE CD1 C 10.229 0.16 1 736 73 73 ILE N N 120.092 0.12 1 737 74 74 GLU H H 7.302 0.025 1 738 74 74 GLU HA H 4.869 0.025 1 739 74 74 GLU HB2 H 2.056 0.025 2 740 74 74 GLU HB3 H 1.895 0.025 2 741 74 74 GLU HG2 H 2.307 0.025 2 742 74 74 GLU HG3 H 2.153 0.025 2 743 74 74 GLU C C 171.037 0.16 1 744 74 74 GLU CA C 52.356 0.16 1 745 74 74 GLU CB C 31.867 0.16 1 746 74 74 GLU CG C 34.261 0.16 1 747 74 74 GLU N N 115.157 0.12 1 748 75 75 PHE H H 8.665 0.025 1 749 75 75 PHE HA H 5.160 0.025 1 750 75 75 PHE HB2 H 1.609 0.025 2 751 75 75 PHE HB3 H 1.609 0.025 2 752 75 75 PHE HD1 H 6.648 0.025 3 753 75 75 PHE HD2 H 6.648 0.025 3 754 75 75 PHE HE1 H 6.881 0.025 3 755 75 75 PHE HE2 H 6.881 0.025 3 756 75 75 PHE C C 169.375 0.16 1 757 75 75 PHE CA C 53.041 0.16 1 758 75 75 PHE CB C 39.866 0.16 1 759 75 75 PHE CD1 C 127.247 0.16 3 760 75 75 PHE CD2 C 127.247 0.16 3 761 75 75 PHE CE1 C 120.834 0.16 3 762 75 75 PHE CE2 C 120.832 0.16 3 763 75 75 PHE N N 124.407 0.12 1 764 76 76 ALA H H 8.537 0.025 1 765 76 76 ALA HA H 4.966 0.025 1 766 76 76 ALA HB H 1.264 0.025 . 767 76 76 ALA C C 172.126 0.16 1 768 76 76 ALA CA C 47.670 0.16 1 769 76 76 ALA CB C 20.456 0.16 1 770 76 76 ALA N N 128.560 0.12 1 771 77 77 VAL H H 8.159 0.025 1 772 77 77 VAL HA H 4.686 0.025 1 773 77 77 VAL HB H 1.729 0.025 1 774 77 77 VAL HG1 H 0.595 0.025 . 775 77 77 VAL HG2 H 0.549 0.025 . 776 77 77 VAL C C 171.034 0.16 1 777 77 77 VAL CA C 57.832 0.16 1 778 77 77 VAL CB C 32.795 0.16 1 779 77 77 VAL CG1 C 18.443 0.16 2 780 77 77 VAL CG2 C 18.443 0.16 2 781 77 77 VAL N N 119.281 0.12 1 782 78 78 SER H H 9.014 0.025 1 783 78 78 SER HA H 5.197 0.025 1 784 78 78 SER HB2 H 3.852 0.025 2 785 78 78 SER HB3 H 3.852 0.025 2 786 78 78 SER C C 170.082 0.16 1 787 78 78 SER CA C 53.135 0.16 1 788 78 78 SER CB C 63.382 0.16 1 789 78 78 SER N N 121.585 0.12 1 790 79 79 GLY H H 8.421 0.025 1 791 79 79 GLY HA2 H 4.523 0.025 2 792 79 79 GLY HA3 H 4.523 0.025 2 793 79 79 GLY C C 169.335 0.16 1 794 79 79 GLY CA C 43.660 0.16 1 795 79 79 GLY N N 107.939 0.12 1 796 80 80 GLY H H 8.883 0.025 1 797 80 80 GLY HA2 H 4.370 0.025 2 798 80 80 GLY HA3 H 4.121 0.025 2 799 80 80 GLY C C 168.660 0.16 1 800 80 80 GLY CA C 43.261 0.16 1 801 80 80 GLY N N 106.729 0.12 1 802 81 81 VAL H H 7.330 0.025 1 803 81 81 VAL HA H 4.871 0.025 1 804 81 81 VAL HB H 0.502 0.025 1 805 81 81 VAL HG1 H -0.711 0.025 . 806 81 81 VAL HG2 H -0.130 0.025 . 807 81 81 VAL C C 171.333 0.16 1 808 81 81 VAL CA C 56.520 0.16 1 809 81 81 VAL CB C 33.179 0.16 1 810 81 81 VAL CG1 C 18.387 0.16 2 811 81 81 VAL CG2 C 19.746 0.16 2 812 81 81 VAL N N 115.409 0.12 1 813 82 82 VAL H H 8.512 0.025 1 814 82 82 VAL HA H 4.096 0.025 1 815 82 82 VAL HB H 1.820 0.025 1 816 82 82 VAL HG1 H 0.839 0.025 . 817 82 82 VAL HG2 H 0.777 0.025 . 818 82 82 VAL C C 171.360 0.16 1 819 82 82 VAL CA C 57.049 0.16 1 820 82 82 VAL CB C 33.767 0.16 1 821 82 82 VAL CG1 C 18.653 0.16 2 822 82 82 VAL CG2 C 18.653 0.16 2 823 82 82 VAL N N 119.898 0.12 1 824 83 83 ASP H H 8.378 0.025 1 825 83 83 ASP HA H 3.988 0.025 1 826 83 83 ASP HB2 H 2.828 0.025 2 827 83 83 ASP HB3 H 2.428 0.025 2 828 83 83 ASP C C 173.400 0.16 1 829 83 83 ASP CA C 51.418 0.16 1 830 83 83 ASP CB C 37.211 0.16 1 831 83 83 ASP N N 124.374 0.12 1 832 84 84 GLY H H 8.253 0.025 1 833 84 84 GLY HA2 H 4.148 0.025 2 834 84 84 GLY HA3 H 3.603 0.025 2 835 84 84 GLY C C 171.374 0.16 1 836 84 84 GLY CA C 42.409 0.16 1 837 84 84 GLY N N 115.997 0.12 1 838 85 85 GLU H H 8.568 0.025 1 839 85 85 GLU HA H 4.612 0.025 1 840 85 85 GLU HB2 H 2.032 0.025 2 841 85 85 GLU HB3 H 1.778 0.025 2 842 85 85 GLU HG2 H 2.063 0.025 2 843 85 85 GLU HG3 H 2.194 0.025 2 844 85 85 GLU C C 173.838 0.16 1 845 85 85 GLU CA C 51.691 0.16 1 846 85 85 GLU CB C 27.573 0.16 1 847 85 85 GLU CG C 32.127 0.16 1 848 85 85 GLU N N 121.282 0.12 1 849 86 86 ASP H H 9.121 0.025 1 850 86 86 ASP HA H 4.357 0.025 1 851 86 86 ASP HB2 H 2.541 0.025 2 852 86 86 ASP HB3 H 2.541 0.025 2 853 86 86 ASP C C 174.448 0.16 1 854 86 86 ASP CA C 53.325 0.16 1 855 86 86 ASP CB C 37.587 0.16 1 856 86 86 ASP N N 130.428 0.12 1 857 87 87 GLY H H 8.612 0.025 1 858 87 87 GLY HA2 H 3.982 0.025 2 859 87 87 GLY HA3 H 3.675 0.025 2 860 87 87 GLY C C 170.414 0.16 1 861 87 87 GLY CA C 42.398 0.16 1 862 87 87 GLY N N 108.493 0.12 1 863 88 88 VAL H H 6.862 0.025 1 864 88 88 VAL HA H 4.042 0.025 1 865 88 88 VAL HB H 1.670 0.025 1 866 88 88 VAL HG1 H 0.686 0.025 . 867 88 88 VAL HG2 H 0.632 0.025 . 868 88 88 VAL C C 171.984 0.16 1 869 88 88 VAL CA C 57.657 0.16 1 870 88 88 VAL CB C 33.078 0.16 1 871 88 88 VAL CG1 C 17.912 0.16 2 872 88 88 VAL CG2 C 17.912 0.16 2 873 88 88 VAL N N 118.928 0.12 1 874 89 89 VAL H H 8.960 0.025 1 875 89 89 VAL HA H 4.059 0.025 1 876 89 89 VAL HB H 1.886 0.025 1 877 89 89 VAL HG1 H 0.718 0.025 . 878 89 89 VAL HG2 H 0.817 0.025 . 879 89 89 VAL C C 172.113 0.16 1 880 89 89 VAL CA C 59.668 0.16 1 881 89 89 VAL CB C 27.473 0.16 1 882 89 89 VAL CG1 C 18.096 0.16 2 883 89 89 VAL CG2 C 18.209 0.16 2 884 89 89 VAL N N 131.792 0.12 1 885 90 90 ASN H H 9.072 0.025 1 886 90 90 ASN HA H 4.579 0.025 1 887 90 90 ASN HB2 H 2.086 0.025 2 888 90 90 ASN HB3 H 2.952 0.025 2 889 90 90 ASN HD21 H 6.768 0.025 2 890 90 90 ASN HD22 H 7.231 0.025 2 891 90 90 ASN C C 172.764 0.16 1 892 90 90 ASN CA C 51.890 0.16 1 893 90 90 ASN CB C 37.733 0.16 1 894 90 90 ASN N N 129.808 0.12 1 895 90 90 ASN ND2 N 114.123 0.12 1 896 91 91 GLU H H 8.741 0.025 1 897 91 91 GLU HA H 4.487 0.025 1 898 91 91 GLU HB2 H 2.256 0.025 2 899 91 91 GLU HB3 H 1.828 0.025 2 900 91 91 GLU HG2 H 2.295 0.025 2 901 91 91 GLU HG3 H 2.401 0.025 2 902 91 91 GLU CA C 52.414 0.16 1 903 91 91 GLU CB C 26.197 0.16 1 904 91 91 GLU CG C 33.821 0.16 1 905 91 91 GLU N N 123.165 0.12 1 906 92 92 PRO HA H 4.817 0.025 1 907 92 92 PRO HB2 H 1.930 0.025 2 908 92 92 PRO HB3 H 1.930 0.025 2 909 92 92 PRO HG2 H 2.270 0.025 2 910 92 92 PRO HG3 H 1.832 0.025 2 911 92 92 PRO HD2 H 3.615 0.025 2 912 92 92 PRO HD3 H 3.740 0.025 2 913 92 92 PRO C C 175.050 0.16 1 914 92 92 PRO CA C 59.879 0.16 1 915 92 92 PRO CB C 25.241 0.16 1 916 92 92 PRO CG C 26.273 0.16 1 917 92 92 PRO CD C 47.177 0.16 1 918 93 93 MET H H 8.643 0.025 1 919 93 93 MET HA H 5.175 0.025 1 920 93 93 MET HB2 H 1.373 0.025 2 921 93 93 MET HB3 H 1.931 0.025 2 922 93 93 MET HG2 H 1.455 0.025 2 923 93 93 MET HG3 H 0.894 0.025 2 924 93 93 MET HE H 1.154 0.025 . 925 93 93 MET C C 170.208 0.16 1 926 93 93 MET CA C 51.392 0.16 1 927 93 93 MET CB C 33.677 0.16 1 928 93 93 MET CG C 28.575 0.16 1 929 93 93 MET CE C 14.135 0.16 1 930 93 93 MET N N 116.804 0.12 1 931 94 94 GLN H H 8.198 0.025 1 932 94 94 GLN HA H 5.272 0.025 1 933 94 94 GLN HB2 H 1.780 0.025 2 934 94 94 GLN HB3 H 1.860 0.025 2 935 94 94 GLN HG2 H 2.054 0.025 2 936 94 94 GLN HG3 H 2.054 0.025 2 937 94 94 GLN HE22 H 6.564 0.025 2 938 94 94 GLN C C 171.788 0.16 1 939 94 94 GLN CA C 51.204 0.16 1 940 94 94 GLN CB C 29.883 0.16 1 941 94 94 GLN CG C 32.038 0.16 1 942 94 94 GLN N N 119.277 0.12 1 943 94 94 GLN NE2 N 109.311 0.12 1 944 95 95 TRP H H 8.952 0.025 1 945 95 95 TRP HA H 5.608 0.025 1 946 95 95 TRP HB2 H 3.103 0.025 2 947 95 95 TRP HB3 H 2.748 0.025 2 948 95 95 TRP HD1 H 7.018 0.025 1 949 95 95 TRP HE1 H 11.274 0.025 1 950 95 95 TRP HE3 H 7.152 0.025 1 951 95 95 TRP HZ2 H 6.787 0.025 1 952 95 95 TRP HZ3 H 6.623 0.025 1 953 95 95 TRP HH2 H 6.707 0.025 1 954 95 95 TRP C C 173.335 0.16 1 955 95 95 TRP CA C 50.136 0.16 1 956 95 95 TRP CB C 32.214 0.16 1 957 95 95 TRP CD1 C 118.210 0.16 1 958 95 95 TRP CE3 C 114.478 0.16 1 959 95 95 TRP CZ2 C 110.23 0.16 1 960 95 95 TRP CZ3 C 122.808 0.16 1 961 95 95 TRP CH2 C 125.271 0.16 1 962 95 95 TRP N N 123.846 0.12 1 963 95 95 TRP NE1 N 129.873 0.12 1 964 96 96 VAL H H 8.795 0.025 1 965 96 96 VAL HA H 4.875 0.025 1 966 96 96 VAL HB H 1.858 0.025 1 967 96 96 VAL HG1 H 0.861 0.025 . 968 96 96 VAL HG2 H 0.861 0.025 . 969 96 96 VAL C C 173.932 0.16 1 970 96 96 VAL CA C 59.371 0.16 1 971 96 96 VAL CB C 30.737 0.16 1 972 96 96 VAL CG1 C 18.218 0.16 2 973 96 96 VAL CG2 C 18.218 0.16 2 974 96 96 VAL N N 120.922 0.12 1 975 97 97 VAL H H 9.483 0.025 1 976 97 97 VAL HA H 4.934 0.025 1 977 97 97 VAL HB H 1.829 0.025 1 978 97 97 VAL HG1 H 0.663 0.025 . 979 97 97 VAL HG2 H 0.663 0.025 . 980 97 97 VAL C C 171.487 0.16 1 981 97 97 VAL CA C 58.126 0.16 1 982 97 97 VAL CB C 30.899 0.16 1 983 97 97 VAL CG1 C 18.064 0.16 2 984 97 97 VAL CG2 C 18.064 0.16 2 985 97 97 VAL N N 132.918 0.12 1 986 98 98 THR H H 8.862 0.025 1 987 98 98 THR HA H 4.995 0.025 1 988 98 98 THR HB H 3.926 0.025 1 989 98 98 THR HG2 H 0.725 0.025 . 990 98 98 THR C C 170.006 0.16 1 991 98 98 THR CA C 58.471 0.16 1 992 98 98 THR CB C 66.836 0.16 1 993 98 98 THR CG2 C 18.263 0.16 1 994 98 98 THR N N 123.728 0.12 1 995 99 99 VAL H H 8.576 0.025 1 996 99 99 VAL HA H 4.884 0.025 1 997 99 99 VAL HB H 1.642 0.025 1 998 99 99 VAL HG1 H 0.594 0.025 . 999 99 99 VAL HG2 H 0.925 0.025 . 1000 99 99 VAL C C 171.414 0.16 1 1001 99 99 VAL CA C 58.113 0.16 1 1002 99 99 VAL CB C 31.705 0.16 1 1003 99 99 VAL CG1 C 18.316 0.16 2 1004 99 99 VAL CG2 C 18.668 0.16 2 1005 99 99 VAL N N 124.895 0.12 1 1006 100 100 TYR H H 9.312 0.025 1 1007 100 100 TYR HA H 4.952 0.025 1 1008 100 100 TYR HB2 H 2.162 0.025 2 1009 100 100 TYR HB3 H 2.616 0.025 2 1010 100 100 TYR HD1 H 6.570 0.025 3 1011 100 100 TYR HD2 H 6.570 0.025 3 1012 100 100 TYR HE1 H 6.555 0.025 3 1013 100 100 TYR HE2 H 6.555 0.025 3 1014 100 100 TYR C C 171.672 0.16 1 1015 100 100 TYR CA C 52.541 0.16 1 1016 100 100 TYR CB C 38.817 0.16 1 1017 100 100 TYR CD1 C 128.069 0.16 3 1018 100 100 TYR CD2 C 128.109 0.16 3 1019 100 100 TYR CE1 C 113.131 0.16 3 1020 100 100 TYR CE2 C 113.086 0.16 3 1021 100 100 TYR N N 126.192 0.12 1 1022 101 101 LYS H H 8.883 0.025 1 1023 101 101 LYS HA H 4.537 0.025 1 1024 101 101 LYS HB2 H 1.055 0.025 2 1025 101 101 LYS HB3 H 1.454 0.025 2 1026 101 101 LYS HG3 H 0.468 0.025 2 1027 101 101 LYS HD2 H 0.453 0.025 2 1028 101 101 LYS HD3 H 0.223 0.025 2 1029 101 101 LYS HE2 H 2.533 0.025 2 1030 101 101 LYS HE3 H 2.582 0.025 2 1031 101 101 LYS C C 173.795 0.16 1 1032 101 101 LYS CA C 51.041 0.16 1 1033 101 101 LYS CB C 33.779 0.16 1 1034 101 101 LYS CG C 20.970 0.16 1 1035 101 101 LYS CD C 22.539 0.16 1 1036 101 101 LYS CE C 39.348 0.16 1 1037 101 101 LYS N N 122.676 0.12 1 1038 102 102 ASN H H 9.602 0.025 1 1039 102 102 ASN HA H 4.152 0.025 1 1040 102 102 ASN HB2 H 2.873 0.025 2 1041 102 102 ASN HB3 H 2.666 0.025 2 1042 102 102 ASN HD21 H 7.199 0.025 2 1043 102 102 ASN HD22 H 7.694 0.025 2 1044 102 102 ASN C C 172.582 0.16 1 1045 102 102 ASN CA C 50.834 0.16 1 1046 102 102 ASN CB C 34.326 0.16 1 1047 102 102 ASN N N 128.486 0.12 1 1048 102 102 ASN ND2 N 115.042 0.12 1 1049 103 103 GLY H H 8.852 0.025 1 1050 103 103 GLY HA2 H 3.406 0.025 2 1051 103 103 GLY HA3 H 3.978 0.025 2 1052 103 103 GLY CA C 42.429 0.16 1 1053 103 103 GLY N N 102.973 0.12 1 1054 104 104 LYS H H 7.613 0.025 1 1055 104 104 LYS HA H 4.604 0.025 1 1056 104 104 LYS HB2 H 1.634 0.025 2 1057 104 104 LYS HB3 H 1.723 0.025 2 1058 104 104 LYS HG2 H 1.339 0.025 2 1059 104 104 LYS HG3 H 1.259 0.025 2 1060 104 104 LYS HD2 H 1.589 0.025 2 1061 104 104 LYS HD3 H 1.589 0.025 2 1062 104 104 LYS HE2 H 2.927 0.025 2 1063 104 104 LYS HE3 H 2.927 0.025 2 1064 104 104 LYS C C 172.677 0.16 1 1065 104 104 LYS CA C 51.471 0.16 1 1066 104 104 LYS CB C 31.832 0.16 1 1067 104 104 LYS CG C 21.857 0.16 1 1068 104 104 LYS CD C 26.220 0.16 1 1069 104 104 LYS CE C 39.497 0.16 1 1070 104 104 LYS N N 120.846 0.12 1 1071 105 105 GLU H H 8.964 0.025 1 1072 105 105 GLU HA H 3.555 0.025 1 1073 105 105 GLU HB2 H 1.651 0.025 2 1074 105 105 GLU HB3 H 1.757 0.025 2 1075 105 105 GLU HG2 H 1.526 0.025 2 1076 105 105 GLU HG3 H 1.526 0.025 2 1077 105 105 GLU C C 174.048 0.16 1 1078 105 105 GLU CA C 55.056 0.16 1 1079 105 105 GLU CB C 27.368 0.16 1 1080 105 105 GLU CG C 33.039 0.16 1 1081 105 105 GLU N N 127.209 0.12 1 1082 106 106 ILE H H 8.931 0.025 1 1083 106 106 ILE HA H 4.592 0.025 1 1084 106 106 ILE HB H 1.868 0.025 1 1085 106 106 ILE HG12 H 0.632 0.025 2 1086 106 106 ILE HG13 H 1.016 0.025 2 1087 106 106 ILE HG2 H 0.796 0.025 . 1088 106 106 ILE HD1 H 0.475 0.025 . 1089 106 106 ILE C C 172.576 0.16 1 1090 106 106 ILE CA C 57.994 0.16 1 1091 106 106 ILE CB C 38.120 0.16 1 1092 106 106 ILE CG1 C 23.548 0.16 1 1093 106 106 ILE CG2 C 15.938 0.16 1 1094 106 106 ILE CD1 C 12.556 0.16 1 1095 106 106 ILE N N 121.621 0.12 1 1096 107 107 GLU H H 7.439 0.025 1 1097 107 107 GLU HA H 4.373 0.025 1 1098 107 107 GLU HB2 H 2.221 0.025 2 1099 107 107 GLU HB3 H 1.718 0.025 2 1100 107 107 GLU HG2 H 2.209 0.025 2 1101 107 107 GLU HG3 H 2.155 0.025 2 1102 107 107 GLU C C 170.185 0.16 1 1103 107 107 GLU CA C 54.293 0.16 1 1104 107 107 GLU CB C 30.791 0.16 1 1105 107 107 GLU CG C 33.723 0.16 1 1106 107 107 GLU N N 123.222 0.12 1 1107 108 108 LYS H H 8.502 0.025 1 1108 108 108 LYS HA H 5.147 0.025 1 1109 108 108 LYS HB2 H 1.520 0.025 2 1110 108 108 LYS HB3 H 1.584 0.025 2 1111 108 108 LYS HG2 H 1.279 0.025 2 1112 108 108 LYS HG3 H 1.279 0.025 2 1113 108 108 LYS C C 172.501 0.16 1 1114 108 108 LYS CA C 53.174 0.16 1 1115 108 108 LYS CB C 31.824 0.16 1 1116 108 108 LYS N N 126.670 0.12 1 1117 109 109 LYS H H 9.371 0.025 1 1118 109 109 LYS HA H 4.733 0.025 1 1119 109 109 LYS HB2 H 1.574 0.025 2 1120 109 109 LYS HB3 H 1.685 0.025 2 1121 109 109 LYS HG2 H 1.334 0.025 2 1122 109 109 LYS HG3 H 1.334 0.025 2 1123 109 109 LYS HD2 H 1.694 0.025 2 1124 109 109 LYS HD3 H 1.694 0.025 2 1125 109 109 LYS HE2 H 2.933 0.025 2 1126 109 109 LYS HE3 H 2.991 0.025 2 1127 109 109 LYS C C 171.634 0.16 1 1128 109 109 LYS CA C 51.249 0.16 1 1129 109 109 LYS CB C 32.956 0.16 1 1130 109 109 LYS CG C 21.561 0.16 1 1131 109 109 LYS CD C 26.045 0.16 1 1132 109 109 LYS CE C 39.120 0.16 1 1133 109 109 LYS N N 128.071 0.12 1 1134 110 110 SER H H 8.598 0.025 1 1135 110 110 SER HA H 5.434 0.025 1 1136 110 110 SER HB2 H 3.645 0.025 2 1137 110 110 SER HB3 H 3.574 0.025 2 1138 110 110 SER C C 171.040 0.16 1 1139 110 110 SER CA C 53.750 0.16 1 1140 110 110 SER CB C 60.827 0.16 1 1141 110 110 SER N N 120.162 0.12 1 1142 111 111 LEU H H 9.365 0.025 1 1143 111 111 LEU HA H 4.494 0.025 1 1144 111 111 LEU HB2 H 1.411 0.025 2 1145 111 111 LEU HB3 H 0.934 0.025 2 1146 111 111 LEU HG H 1.465 0.025 1 1147 111 111 LEU HD1 H 0.943 0.025 . 1148 111 111 LEU HD2 H 1.044 0.025 . 1149 111 111 LEU C C 171.408 0.16 1 1150 111 111 LEU CA C 51.401 0.16 1 1151 111 111 LEU CB C 43.759 0.16 1 1152 111 111 LEU CG C 24.937 0.16 1 1153 111 111 LEU CD1 C 22.245 0.16 2 1154 111 111 LEU CD2 C 24.677 0.16 2 1155 111 111 LEU N N 127.535 0.12 1 1156 112 112 VAL H H 7.803 0.025 1 1157 112 112 VAL HA H 4.354 0.025 1 1158 112 112 VAL HB H 1.587 0.025 1 1159 112 112 VAL HG1 H 0.688 0.025 . 1160 112 112 VAL HG2 H 0.688 0.025 . 1161 112 112 VAL C C 171.704 0.16 1 1162 112 112 VAL CA C 57.878 0.16 1 1163 112 112 VAL CB C 31.402 0.16 1 1164 112 112 VAL CG1 C 18.279 0.16 2 1165 112 112 VAL CG2 C 18.279 0.16 2 1166 112 112 VAL N N 121.571 0.12 1 1167 113 113 PHE H H 8.342 0.025 1 1168 113 113 PHE HA H 4.796 0.025 1 1169 113 113 PHE HB2 H 2.258 0.025 2 1170 113 113 PHE HB3 H 1.658 0.025 2 1171 113 113 PHE HD1 H 6.487 0.025 3 1172 113 113 PHE HD2 H 6.487 0.025 3 1173 113 113 PHE HE1 H 6.563 0.025 3 1174 113 113 PHE HE2 H 6.563 0.025 3 1175 113 113 PHE C C 170.540 0.16 1 1176 113 113 PHE CA C 52.358 0.16 1 1177 113 113 PHE CB C 38.108 0.16 1 1178 113 113 PHE CD2 C 127.087 0.16 3 1179 113 113 PHE CE2 C 125.722 0.16 3 1180 113 113 PHE N N 125.540 0.12 1 1181 114 114 ARG H H 8.595 0.025 1 1182 114 114 ARG HA H 4.641 0.025 1 1183 114 114 ARG HB2 H 1.904 0.025 2 1184 114 114 ARG HB3 H 1.594 0.025 2 1185 114 114 ARG HG2 H 1.486 0.025 2 1186 114 114 ARG HG3 H 1.380 0.025 2 1187 114 114 ARG HD2 H 3.118 0.025 2 1188 114 114 ARG HD3 H 3.118 0.025 2 1189 114 114 ARG C C 172.310 0.16 1 1190 114 114 ARG CA C 51.680 0.16 1 1191 114 114 ARG CB C 31.174 0.16 1 1192 114 114 ARG CG C 26.037 0.16 1 1193 114 114 ARG CD C 40.270 0.16 1 1194 114 114 ARG N N 119.643 0.12 1 1195 115 115 ASP H H 8.897 0.025 1 1196 115 115 ASP HA H 4.267 0.025 1 1197 115 115 ASP HB2 H 3.114 0.025 2 1198 115 115 ASP HB3 H 2.313 0.025 2 1199 115 115 ASP C C 174.752 0.16 1 1200 115 115 ASP CA C 53.679 0.16 1 1201 115 115 ASP CB C 40.715 0.16 1 1202 115 115 ASP N N 117.466 0.12 1 1203 116 116 GLY H H 10.313 0.025 1 1204 116 116 GLY HA2 H 4.159 0.025 2 1205 116 116 GLY HA3 H 3.602 0.025 2 1206 116 116 GLY C C 171.943 0.16 1 1207 116 116 GLY CA C 41.847 0.16 1 1208 116 116 GLY N N 115.618 0.12 1 1209 117 117 LYS H H 7.592 0.025 1 1210 117 117 LYS HA H 4.198 0.025 1 1211 117 117 LYS HB2 H 1.803 0.025 2 1212 117 117 LYS HB3 H 2.512 0.025 2 1213 117 117 LYS HG2 H 1.582 0.025 2 1214 117 117 LYS HG3 H 1.090 0.025 2 1215 117 117 LYS HD2 H 1.796 0.025 2 1216 117 117 LYS HD3 H 2.027 0.025 2 1217 117 117 LYS HE2 H 3.199 0.025 2 1218 117 117 LYS HE3 H 2.671 0.025 2 1219 117 117 LYS C C 173.207 0.16 1 1220 117 117 LYS CA C 54.293 0.16 1 1221 117 117 LYS CB C 30.061 0.16 1 1222 117 117 LYS CG C 22.970 0.16 1 1223 117 117 LYS CD C 25.581 0.16 1 1224 117 117 LYS CE C 40.512 0.16 1 1225 117 117 LYS N N 121.755 0.12 1 1226 118 118 GLU H H 8.832 0.025 1 1227 118 118 GLU HA H 4.593 0.025 1 1228 118 118 GLU HB2 H 2.154 0.025 2 1229 118 118 GLU HB3 H 1.932 0.025 2 1230 118 118 GLU HG2 H 2.463 0.025 2 1231 118 118 GLU HG3 H 2.290 0.025 2 1232 118 118 GLU CA C 52.497 0.16 1 1233 118 118 GLU CB C 29.244 0.16 1 1234 118 118 GLU CG C 33.448 0.16 1 1235 118 118 GLU N N 129.965 0.12 1 1236 119 119 ILE H H 7.812 0.025 1 1237 119 119 ILE HA H 3.910 0.025 1 1238 119 119 ILE HB H 1.644 0.025 1 1239 119 119 ILE HG12 H 1.380 0.025 2 1240 119 119 ILE HG13 H 1.065 0.025 2 1241 119 119 ILE HG2 H 0.780 0.025 . 1242 119 119 ILE HD1 H 0.792 0.025 . 1243 119 119 ILE C C 172.633 0.16 1 1244 119 119 ILE CA C 58.937 0.16 1 1245 119 119 ILE CB C 36.279 0.16 1 1246 119 119 ILE CG1 C 26.072 0.16 1 1247 119 119 ILE CG2 C 18.487 0.16 1 1248 119 119 ILE CD1 C 14.260 0.16 1 1249 119 119 ILE N N 124.567 0.12 1 1250 120 120 SER H H 8.197 0.025 1 1251 120 120 SER HA H 4.621 0.025 1 1252 120 120 SER HB2 H 3.728 0.025 2 1253 120 120 SER HB3 H 3.844 0.025 2 1254 120 120 SER C C 171.938 0.16 1 1255 120 120 SER CA C 54.127 0.16 1 1256 120 120 SER CB C 61.639 0.16 1 1257 120 120 SER N N 120.170 0.12 1 1258 121 121 THR H H 8.387 0.025 1 1259 121 121 THR HA H 4.283 0.025 1 1260 121 121 THR HB H 4.281 0.025 1 1261 121 121 THR HG2 H 1.076 0.025 . 1262 121 121 THR C C 171.888 0.16 1 1263 121 121 THR CA C 58.968 0.16 1 1264 121 121 THR CB C 66.687 0.16 1 1265 121 121 THR CG2 C 18.875 0.16 1 1266 121 121 THR N N 115.284 0.12 1 1267 122 122 ASP H H 8.330 0.025 1 1268 122 122 ASP HA H 4.726 0.025 1 1269 122 122 ASP HB2 H 2.647 0.025 2 1270 122 122 ASP HB3 H 2.552 0.025 2 1271 122 122 ASP C C 173.277 0.16 1 1272 122 122 ASP CA C 51.282 0.16 1 1273 122 122 ASP CB C 38.218 0.16 1 1274 122 122 ASP N N 121.007 0.12 1 1275 123 123 ASP H H 8.191 0.025 1 1276 123 123 ASP HA H 4.493 0.025 1 1277 123 123 ASP HB2 H 2.865 0.025 2 1278 123 123 ASP HB3 H 2.661 0.025 2 1279 123 123 ASP C C 173.212 0.16 1 1280 123 123 ASP CA C 54.368 0.16 1 1281 123 123 ASP CB C 39.086 0.16 1 1282 123 123 ASP N N 121.462 0.12 1 1283 124 124 LEU H H 7.721 0.025 1 1284 124 124 LEU HA H 4.428 0.025 1 1285 124 124 LEU HB2 H 1.680 0.025 2 1286 124 124 LEU HB3 H 1.388 0.025 2 1287 124 124 LEU HG H 1.047 0.025 1 1288 124 124 LEU HD1 H 0.613 0.025 . 1289 124 124 LEU HD2 H 0.802 0.025 . 1290 124 124 LEU C C 172.477 0.16 1 1291 124 124 LEU CA C 51.488 0.16 1 1292 124 124 LEU CB C 41.469 0.16 1 1293 124 124 LEU CG C 24.512 0.16 1 1294 124 124 LEU CD1 C 23.725 0.16 2 1295 124 124 LEU CD2 C 20.985 0.16 2 1296 124 124 LEU N N 117.572 0.12 1 1297 125 125 ASN H H 9.065 0.025 1 1298 125 125 ASN HA H 4.862 0.025 1 1299 125 125 ASN HB2 H 2.555 0.025 2 1300 125 125 ASN HB3 H 2.738 0.025 2 1301 125 125 ASN HD21 H 6.739 0.025 2 1302 125 125 ASN HD22 H 7.608 0.025 2 1303 125 125 ASN C C 170.015 0.16 1 1304 125 125 ASN CA C 51.306 0.16 1 1305 125 125 ASN CB C 36.548 0.16 1 1306 125 125 ASN N N 125.852 0.12 1 1307 125 125 ASN ND2 N 112.256 0.12 1 1308 126 126 LEU H H 9.033 0.025 1 1309 126 126 LEU HA H 4.611 0.025 1 1310 126 126 LEU HB2 H 1.655 0.025 2 1311 126 126 LEU HB3 H 1.778 0.025 2 1312 126 126 LEU HG H 1.473 0.025 1 1313 126 126 LEU HD1 H 0.781 0.025 . 1314 126 126 LEU HD2 H 0.790 0.025 . 1315 126 126 LEU C C 173.620 0.16 1 1316 126 126 LEU CA C 50.959 0.16 1 1317 126 126 LEU CB C 40.309 0.16 1 1318 126 126 LEU CD1 C 22.584 0.16 2 1319 126 126 LEU CD2 C 19.578 0.16 2 1320 126 126 LEU N N 124.201 0.12 1 1321 127 127 TYR H H 7.812 0.025 1 1322 127 127 TYR HA H 4.748 0.025 1 1323 127 127 TYR HB2 H 2.776 0.025 2 1324 127 127 TYR HB3 H 2.402 0.025 2 1325 127 127 TYR HD1 H 6.763 0.025 3 1326 127 127 TYR HD2 H 6.763 0.025 3 1327 127 127 TYR HE1 H 6.446 0.025 3 1328 127 127 TYR HE2 H 6.446 0.025 3 1329 127 127 TYR C C 169.415 0.16 1 1330 127 127 TYR CA C 55.513 0.16 1 1331 127 127 TYR CB C 38.914 0.16 1 1332 127 127 TYR CD1 C 128.185 0.16 3 1333 127 127 TYR CD2 C 128.198 0.16 3 1334 127 127 TYR CE1 C 115.147 0.16 3 1335 127 127 TYR CE2 C 115.147 0.16 3 1336 127 127 TYR N N 124.562 0.12 1 1337 128 128 TYR H H 8.390 0.025 1 1338 128 128 TYR HA H 4.424 0.025 1 1339 128 128 TYR HB2 H 3.283 0.025 2 1340 128 128 TYR HB3 H 2.346 0.025 2 1341 128 128 TYR HD1 H 6.979 0.025 3 1342 128 128 TYR HD2 H 6.979 0.025 3 1343 128 128 TYR HE1 H 6.515 0.025 3 1344 128 128 TYR HE2 H 6.515 0.025 3 1345 128 128 TYR C C 169.997 0.16 1 1346 128 128 TYR CA C 54.317 0.16 1 1347 128 128 TYR CB C 39.406 0.16 1 1348 128 128 TYR CD1 C 129.214 0.16 3 1349 128 128 TYR CD2 C 129.214 0.16 3 1350 128 128 TYR CE1 C 112.670 0.16 3 1351 128 128 TYR CE2 C 112.669 0.16 3 1352 128 128 TYR N N 126.347 0.12 1 1353 129 129 ASN H H 7.799 0.025 1 1354 129 129 ASN HA H 4.428 0.025 1 1355 129 129 ASN HB2 H 3.104 0.025 2 1356 129 129 ASN HB3 H 2.708 0.025 2 1357 129 129 ASN HD21 H 6.711 0.025 2 1358 129 129 ASN HD22 H 7.314 0.025 2 1359 129 129 ASN CA C 50.956 0.16 1 1360 129 129 ASN CB C 37.426 0.16 1 1361 129 129 ASN N N 123.791 0.12 1 1362 129 129 ASN ND2 N 110.708 0.12 1 stop_ save_