data_25027 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the hypothetical protein BVU_0925 from Bacteroides vulgatus ATCC 8482 ; _BMRB_accession_number 25027 _BMRB_flat_file_name bmr25027.str _Entry_type original _Submission_date 2014-06-18 _Accession_date 2014-06-18 _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 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 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" 560 "13C chemical shifts" 324 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25026 'NMR structure of putative beta-lactamase (NP_372339.1) from Staphylococcus aureus Mu50' 25028 'NMR structure of the hypotheical protein Lreu_0056 from Lactobacillus reuteri' stop_ _Original_release_date 2014-09-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the hypothetical protein BVU_0925 from Bacteroides vulgatus ATCC 8482' _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 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 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 'NMR structure of the hypothetical protein BVU_0925 from Bacteroides vulgatus ATCC 8482' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 11296.354 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GHMGSPVSYYFSYADGGTSH TEYPDDSSAGSFILDITSYK KTGNSTKALSWNASGDSWIH VNGSSVSYDENPAKERRTGL VTLKQDESGKTLSLKIVQPG KTSID ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 HIS 3 3 MET 4 4 GLY 5 5 SER 6 6 PRO 7 7 VAL 8 8 SER 9 9 TYR 10 10 TYR 11 11 PHE 12 12 SER 13 13 TYR 14 14 ALA 15 15 ASP 16 16 GLY 17 17 GLY 18 18 THR 19 19 SER 20 20 HIS 21 21 THR 22 22 GLU 23 23 TYR 24 24 PRO 25 25 ASP 26 26 ASP 27 27 SER 28 28 SER 29 29 ALA 30 30 GLY 31 31 SER 32 32 PHE 33 33 ILE 34 34 LEU 35 35 ASP 36 36 ILE 37 37 THR 38 38 SER 39 39 TYR 40 40 LYS 41 41 LYS 42 42 THR 43 43 GLY 44 44 ASN 45 45 SER 46 46 THR 47 47 LYS 48 48 ALA 49 49 LEU 50 50 SER 51 51 TRP 52 52 ASN 53 53 ALA 54 54 SER 55 55 GLY 56 56 ASP 57 57 SER 58 58 TRP 59 59 ILE 60 60 HIS 61 61 VAL 62 62 ASN 63 63 GLY 64 64 SER 65 65 SER 66 66 VAL 67 67 SER 68 68 TYR 69 69 ASP 70 70 GLU 71 71 ASN 72 72 PRO 73 73 ALA 74 74 LYS 75 75 GLU 76 76 ARG 77 77 ARG 78 78 THR 79 79 GLY 80 80 LEU 81 81 VAL 82 82 THR 83 83 LEU 84 84 LYS 85 85 GLN 86 86 ASP 87 87 GLU 88 88 SER 89 89 GLY 90 90 LYS 91 91 THR 92 92 LEU 93 93 SER 94 94 LEU 95 95 LYS 96 96 ILE 97 97 VAL 98 98 GLN 99 99 PRO 100 100 GLY 101 101 LYS 102 102 THR 103 103 SER 104 104 ILE 105 105 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MQC "Nmr Structure Of The Protein Bvu_0925 From Bacteroides Vulgatus Atcc 8482" 100.00 105 100.00 100.00 1.87e-68 EMBL CUN71160 "Fibrobacter succinogenes major domain (Fib_succ_major) [Bacteroides vulgatus]" 97.14 529 100.00 100.00 2.41e-61 EMBL CUP76619 "Fibrobacter succinogenes major domain (Fib_succ_major) [Bacteroides vulgatus]" 97.14 529 98.04 99.02 6.03e-60 GB ABR38620 "conserved hypothetical protein [Bacteroides vulgatus ATCC 8482]" 97.14 529 100.00 100.00 1.95e-61 GB EGX27430 "hypothetical protein BSFG_04920 [Bacteroides sp. 4_3_47FAA]" 97.14 534 98.04 99.02 8.68e-60 REF WP_008670674 "hypothetical protein [Bacteroides sp. 4_3_47FAA]" 97.14 534 98.04 99.02 8.68e-60 REF WP_011964947 "hypothetical protein [Bacteroides vulgatus]" 97.14 529 100.00 100.00 1.95e-61 REF WP_057249593 "hypothetical protein [Bacteroides vulgatus]" 97.14 529 100.00 100.00 2.41e-61 REF WP_057279461 "hypothetical protein [Bacteroides vulgatus]" 97.14 529 98.04 99.02 6.03e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'CFB group bacteria' 435590 Bacteria . Bacteroides vulgatus 'ATCC 8482' 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 Bl21 SpeedET 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-99% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 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.' . . 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement 'geometry optimization' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'chemical shift assignment' stop_ _Details . save_ save_j-UNIO _Saveframe_category software _Name j-UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_APSY_4D-HACANH_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 4D-HACANH' _Sample_label $sample_1 save_ save_APSY_5D-HACACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-HACACONH' _Sample_label $sample_1 save_ save_APSY_5D-CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-CBCACONH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 temperature 308 . K pH 6.0 . pH pressure 1 . atm 'ionic strength' 0.0798 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 'APSY 4D-HACANH' 'APSY 5D-HACACONH' 'APSY 5D-CBCACONH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 entity _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 HIS HA H 4.619 0.006 1 2 2 2 HIS HB2 H 3.087 0.006 2 3 2 2 HIS HB3 H 3.057 0.006 2 4 2 2 HIS CA C 53.471 0.129 1 5 2 2 HIS CB C 27.974 0.129 1 6 3 3 MET HA H 4.413 0.006 1 7 3 3 MET HB2 H 1.875 0.006 2 8 3 3 MET HB3 H 2.011 0.006 2 9 3 3 MET HE H 2.012 0.006 1 10 3 3 MET CA C 52.771 0.129 1 11 3 3 MET CB C 29.974 0.129 1 12 3 3 MET CE C 14.371 0.129 1 13 4 4 GLY H H 8.373 0.006 1 14 4 4 GLY HA2 H 3.900 0.006 1 15 4 4 GLY HA3 H 3.900 0.006 1 16 4 4 GLY CA C 42.564 0.129 1 17 4 4 GLY N N 110.417 0.160 1 18 5 5 SER H H 8.174 0.006 1 19 5 5 SER HA H 4.693 0.006 1 20 5 5 SER HB2 H 3.706 0.006 1 21 5 5 SER HB3 H 3.706 0.006 1 22 5 5 SER CA C 53.789 0.129 1 23 5 5 SER CB C 60.988 0.129 1 24 5 5 SER N N 117.002 0.160 1 25 6 6 PRO HA H 4.411 0.006 1 26 6 6 PRO HB2 H 1.877 0.006 2 27 6 6 PRO HB3 H 2.194 0.006 2 28 6 6 PRO HG2 H 1.954 0.006 1 29 6 6 PRO HG3 H 1.954 0.006 1 30 6 6 PRO HD2 H 3.755 0.006 2 31 6 6 PRO HD3 H 3.654 0.006 2 32 6 6 PRO CA C 60.732 0.129 1 33 6 6 PRO CB C 29.626 0.129 1 34 6 6 PRO CG C 24.902 0.129 1 35 6 6 PRO CD C 48.180 0.129 1 36 7 7 VAL H H 8.084 0.006 1 37 7 7 VAL HA H 4.503 0.006 1 38 7 7 VAL HB H 1.712 0.006 1 39 7 7 VAL HG1 H 0.428 0.006 2 40 7 7 VAL HG2 H 0.740 0.006 2 41 7 7 VAL CA C 58.652 0.129 1 42 7 7 VAL CB C 31.323 0.129 1 43 7 7 VAL CG1 C 18.763 0.129 2 44 7 7 VAL CG2 C 19.140 0.129 2 45 7 7 VAL N N 122.064 0.160 1 46 8 8 SER H H 8.396 0.006 1 47 8 8 SER HA H 4.589 0.006 1 48 8 8 SER HB2 H 3.646 0.006 2 49 8 8 SER HB3 H 3.603 0.006 2 50 8 8 SER CA C 54.325 0.129 1 51 8 8 SER CB C 63.086 0.129 1 52 8 8 SER N N 120.861 0.160 1 53 9 9 TYR H H 8.500 0.006 1 54 9 9 TYR HA H 4.724 0.006 1 55 9 9 TYR HB2 H 2.407 0.006 2 56 9 9 TYR HB3 H 2.935 0.006 2 57 9 9 TYR HD1 H 6.833 0.006 1 58 9 9 TYR HD2 H 6.833 0.006 1 59 9 9 TYR HE1 H 6.561 0.006 1 60 9 9 TYR HE2 H 6.561 0.006 1 61 9 9 TYR CA C 55.286 0.129 1 62 9 9 TYR CB C 38.950 0.129 1 63 9 9 TYR CD1 C 130.647 0.129 3 64 9 9 TYR CD2 C 130.650 0.129 3 65 9 9 TYR CE1 C 115.012 0.129 3 66 9 9 TYR CE2 C 115.011 0.129 3 67 9 9 TYR N N 120.699 0.160 1 68 10 10 TYR H H 8.803 0.006 1 69 10 10 TYR HA H 4.280 0.006 1 70 10 10 TYR HB2 H 2.261 0.006 2 71 10 10 TYR HB3 H 1.703 0.006 2 72 10 10 TYR HD1 H 6.523 0.006 1 73 10 10 TYR HD2 H 6.523 0.006 1 74 10 10 TYR HE1 H 6.525 0.006 1 75 10 10 TYR HE2 H 6.525 0.006 1 76 10 10 TYR CA C 54.674 0.129 1 77 10 10 TYR CB C 37.307 0.129 1 78 10 10 TYR CD1 C 130.830 0.129 3 79 10 10 TYR CD2 C 130.830 0.129 3 80 10 10 TYR CE1 C 114.606 0.129 3 81 10 10 TYR CE2 C 114.610 0.129 3 82 10 10 TYR N N 122.060 0.160 1 83 11 11 PHE H H 8.704 0.006 1 84 11 11 PHE HA H 5.724 0.006 1 85 11 11 PHE HB2 H 2.569 0.006 2 86 11 11 PHE HB3 H 2.767 0.006 2 87 11 11 PHE CA C 52.497 0.129 1 88 11 11 PHE CB C 38.019 0.129 1 89 11 11 PHE N N 127.349 0.160 1 90 12 12 SER H H 8.678 0.006 1 91 12 12 SER HA H 4.286 0.006 1 92 12 12 SER HB2 H 3.780 0.006 2 93 12 12 SER HB3 H 3.574 0.006 2 94 12 12 SER CA C 55.603 0.129 1 95 12 12 SER CB C 63.438 0.129 1 96 12 12 SER N N 120.175 0.160 1 97 13 13 TYR H H 8.184 0.006 1 98 13 13 TYR HA H 4.599 0.006 1 99 13 13 TYR HB2 H 3.248 0.006 2 100 13 13 TYR HB3 H 2.650 0.006 2 101 13 13 TYR HD1 H 6.704 0.006 1 102 13 13 TYR HD2 H 6.704 0.006 1 103 13 13 TYR HE1 H 6.212 0.006 1 104 13 13 TYR HE2 H 6.212 0.006 1 105 13 13 TYR CA C 57.774 0.129 1 106 13 13 TYR CB C 36.009 0.129 1 107 13 13 TYR CD1 C 129.916 0.129 3 108 13 13 TYR CD2 C 129.920 0.129 3 109 13 13 TYR CE1 C 114.808 0.129 3 110 13 13 TYR CE2 C 114.810 0.129 3 111 13 13 TYR N N 117.874 0.160 1 112 14 14 ALA H H 8.637 0.006 1 113 14 14 ALA HA H 3.984 0.006 1 114 14 14 ALA HB H 1.296 0.006 1 115 14 14 ALA CA C 52.812 0.129 1 116 14 14 ALA CB C 15.902 0.129 1 117 14 14 ALA N N 126.733 0.160 1 118 15 15 ASP H H 7.862 0.006 1 119 15 15 ASP HA H 4.423 0.006 1 120 15 15 ASP HB2 H 3.006 0.006 2 121 15 15 ASP HB3 H 2.592 0.006 2 122 15 15 ASP CA C 51.104 0.129 1 123 15 15 ASP CB C 37.462 0.129 1 124 15 15 ASP N N 114.163 0.160 1 125 16 16 GLY H H 8.252 0.006 1 126 16 16 GLY HA2 H 3.632 0.006 2 127 16 16 GLY HA3 H 4.385 0.006 2 128 16 16 GLY CA C 42.505 0.129 1 129 16 16 GLY N N 108.719 0.160 1 130 17 17 GLY H H 8.425 0.006 1 131 17 17 GLY HA2 H 4.445 0.006 2 132 17 17 GLY HA3 H 4.117 0.006 2 133 17 17 GLY CA C 42.311 0.129 1 134 17 17 GLY N N 108.995 0.160 1 135 18 18 THR H H 8.502 0.006 1 136 18 18 THR HA H 4.797 0.006 1 137 18 18 THR HG2 H 1.183 0.006 1 138 18 18 THR CA C 58.205 0.129 1 139 18 18 THR CG2 C 19.123 0.129 1 140 18 18 THR N N 105.027 0.160 1 141 19 19 SER H H 7.815 0.006 1 142 19 19 SER HA H 5.473 0.006 1 143 19 19 SER HB2 H 3.677 0.006 2 144 19 19 SER HB3 H 3.626 0.006 2 145 19 19 SER CA C 54.484 0.129 1 146 19 19 SER CB C 62.961 0.129 1 147 19 19 SER N N 116.137 0.160 1 148 20 20 HIS H H 7.566 0.006 1 149 20 20 HIS HA H 4.441 0.006 1 150 20 20 HIS HB2 H 2.369 0.006 2 151 20 20 HIS HB3 H 1.621 0.006 2 152 20 20 HIS CA C 52.740 0.129 1 153 20 20 HIS CB C 27.794 0.129 1 154 20 20 HIS N N 122.292 0.160 1 155 21 21 THR H H 7.925 0.006 1 156 21 21 THR HA H 5.045 0.006 1 157 21 21 THR HB H 3.417 0.006 1 158 21 21 THR HG2 H 0.264 0.006 1 159 21 21 THR CA C 58.048 0.129 1 160 21 21 THR CB C 67.599 0.129 1 161 21 21 THR CG2 C 19.272 0.129 1 162 21 21 THR N N 124.831 0.160 1 163 22 22 GLU H H 8.381 0.006 1 164 22 22 GLU HA H 4.004 0.006 1 165 22 22 GLU HB2 H 1.490 0.006 1 166 22 22 GLU HB3 H 1.490 0.006 1 167 22 22 GLU HG2 H 0.978 0.006 2 168 22 22 GLU HG3 H 1.018 0.006 2 169 22 22 GLU CA C 51.442 0.129 1 170 22 22 GLU CB C 30.798 0.129 1 171 22 22 GLU CG C 31.099 0.129 1 172 22 22 GLU N N 125.496 0.160 1 173 23 23 TYR H H 8.554 0.006 1 174 23 23 TYR HA H 4.969 0.006 1 175 23 23 TYR HB2 H 2.670 0.006 2 176 23 23 TYR HB3 H 2.889 0.006 2 177 23 23 TYR HD1 H 6.899 0.006 1 178 23 23 TYR HD2 H 6.899 0.006 1 179 23 23 TYR HE1 H 6.474 0.006 1 180 23 23 TYR HE2 H 6.474 0.006 1 181 23 23 TYR CA C 52.078 0.129 1 182 23 23 TYR CB C 35.966 0.129 1 183 23 23 TYR CD1 C 130.820 0.129 3 184 23 23 TYR CD2 C 130.820 0.129 3 185 23 23 TYR CE1 C 114.890 0.129 3 186 23 23 TYR CE2 C 114.889 0.129 3 187 23 23 TYR N N 121.046 0.160 1 188 24 24 PRO HA H 4.425 0.006 1 189 24 24 PRO HB2 H 2.763 0.006 2 190 24 24 PRO HG2 H 1.456 0.006 2 191 24 24 PRO HG3 H 1.514 0.006 2 192 24 24 PRO HD2 H 3.898 0.006 2 193 24 24 PRO HD3 H 2.968 0.006 2 194 24 24 PRO CA C 60.491 0.129 1 195 24 24 PRO CB C 30.671 0.129 1 196 24 24 PRO CG C 25.266 0.129 1 197 24 24 PRO CD C 47.209 0.129 1 198 25 25 ASP H H 7.835 0.006 1 199 25 25 ASP HA H 4.590 0.006 1 200 25 25 ASP HB2 H 3.020 0.006 2 201 25 25 ASP HB3 H 2.770 0.006 2 202 25 25 ASP CA C 50.501 0.129 1 203 25 25 ASP CB C 40.167 0.129 1 204 25 25 ASP N N 110.595 0.160 1 205 26 26 ASP H H 7.761 0.006 1 206 26 26 ASP HB2 H 2.062 0.006 2 207 26 26 ASP HB3 H 2.765 0.006 2 208 26 26 ASP CB C 30.663 0.129 1 209 26 26 ASP N N 115.508 0.160 1 210 27 27 SER H H 8.596 0.006 1 211 27 27 SER HA H 4.402 0.006 1 212 27 27 SER HB2 H 4.426 0.006 1 213 27 27 SER HB3 H 4.426 0.006 1 214 27 27 SER CA C 53.842 0.129 1 215 27 27 SER CB C 60.559 0.129 1 216 27 27 SER N N 119.304 0.160 1 217 28 28 SER H H 8.219 0.006 1 218 28 28 SER HA H 4.189 0.006 1 219 28 28 SER HB2 H 3.946 0.006 2 220 28 28 SER HB3 H 3.977 0.006 2 221 28 28 SER CA C 56.773 0.129 1 222 28 28 SER CB C 61.509 0.129 1 223 28 28 SER N N 118.465 0.160 1 224 29 29 ALA H H 8.422 0.006 1 225 29 29 ALA HA H 4.010 0.006 1 226 29 29 ALA HB H 1.444 0.006 1 227 29 29 ALA CA C 50.150 0.129 1 228 29 29 ALA CB C 17.008 0.129 1 229 29 29 ALA N N 123.306 0.160 1 230 30 30 GLY H H 6.848 0.006 1 231 30 30 GLY HA2 H 3.688 0.006 2 232 30 30 GLY HA3 H 4.194 0.006 2 233 30 30 GLY CA C 42.853 0.129 1 234 30 30 GLY N N 108.012 0.160 1 235 31 31 SER H H 8.285 0.006 1 236 31 31 SER HA H 5.377 0.006 1 237 31 31 SER HB2 H 3.739 0.006 2 238 31 31 SER HB3 H 3.775 0.006 2 239 31 31 SER CA C 54.728 0.129 1 240 31 31 SER CB C 63.552 0.129 1 241 31 31 SER N N 111.208 0.160 1 242 32 32 PHE H H 8.863 0.006 1 243 32 32 PHE HA H 4.907 0.006 1 244 32 32 PHE HB2 H 3.451 0.006 2 245 32 32 PHE HB3 H 3.147 0.006 2 246 32 32 PHE HD1 H 7.004 0.006 1 247 32 32 PHE HD2 H 7.004 0.006 1 248 32 32 PHE HE1 H 6.916 0.006 1 249 32 32 PHE HE2 H 6.916 0.006 1 250 32 32 PHE CA C 54.139 0.129 1 251 32 32 PHE CB C 37.437 0.129 1 252 32 32 PHE CD1 C 130.239 0.129 3 253 32 32 PHE CD2 C 130.240 0.129 3 254 32 32 PHE CE1 C 127.012 0.129 3 255 32 32 PHE CE2 C 127.010 0.129 3 256 32 32 PHE N N 116.532 0.160 1 257 33 33 ILE H H 8.513 0.006 1 258 33 33 ILE HA H 4.964 0.006 1 259 33 33 ILE HB H 1.739 0.006 1 260 33 33 ILE HG12 H 1.150 0.006 2 261 33 33 ILE HG13 H 1.452 0.006 2 262 33 33 ILE HG2 H 0.866 0.006 1 263 33 33 ILE HD1 H 0.782 0.006 1 264 33 33 ILE CA C 56.561 0.129 1 265 33 33 ILE CB C 37.592 0.129 1 266 33 33 ILE CG1 C 25.037 0.129 1 267 33 33 ILE CG2 C 15.271 0.129 1 268 33 33 ILE CD1 C 9.991 0.129 1 269 33 33 ILE N N 119.376 0.160 1 270 34 34 LEU H H 9.195 0.006 1 271 34 34 LEU HA H 4.425 0.006 1 272 34 34 LEU HB2 H 1.238 0.006 2 273 34 34 LEU HB3 H 1.639 0.006 2 274 34 34 LEU HG H 1.608 0.006 1 275 34 34 LEU HD1 H 0.775 0.006 2 276 34 34 LEU HD2 H 0.746 0.006 2 277 34 34 LEU CA C 50.959 0.129 1 278 34 34 LEU CB C 42.737 0.129 1 279 34 34 LEU CG C 24.040 0.129 1 280 34 34 LEU CD1 C 23.774 0.129 2 281 34 34 LEU CD2 C 21.039 0.129 2 282 34 34 LEU N N 127.317 0.160 1 283 35 35 ASP H H 8.700 0.006 1 284 35 35 ASP HA H 4.814 0.006 1 285 35 35 ASP HB2 H 2.441 0.006 2 286 35 35 ASP HB3 H 2.783 0.006 2 287 35 35 ASP CA C 50.667 0.129 1 288 35 35 ASP CB C 38.808 0.129 1 289 35 35 ASP N N 122.774 0.160 1 290 36 36 ILE H H 8.297 0.006 1 291 36 36 ILE HA H 3.929 0.006 1 292 36 36 ILE HB H 1.055 0.006 1 293 36 36 ILE HG12 H 0.851 0.006 2 294 36 36 ILE HG13 H -0.014 0.006 2 295 36 36 ILE HG2 H -0.402 0.006 1 296 36 36 ILE HD1 H -0.306 0.006 1 297 36 36 ILE CA C 57.725 0.129 1 298 36 36 ILE CB C 39.332 0.129 1 299 36 36 ILE CG1 C 25.889 0.129 1 300 36 36 ILE CG2 C 14.993 0.129 1 301 36 36 ILE CD1 C 11.425 0.129 1 302 36 36 ILE N N 125.777 0.160 1 303 37 37 THR H H 8.957 0.006 1 304 37 37 THR HA H 4.263 0.006 1 305 37 37 THR HB H 3.937 0.006 1 306 37 37 THR HG2 H 1.229 0.006 1 307 37 37 THR CA C 59.259 0.129 1 308 37 37 THR CB C 66.817 0.129 1 309 37 37 THR CG2 C 20.151 0.129 1 310 37 37 THR N N 126.558 0.160 1 311 38 38 SER H H 8.937 0.006 1 312 38 38 SER HA H 5.664 0.006 1 313 38 38 SER HB2 H 4.491 0.006 2 314 38 38 SER HB3 H 3.745 0.006 2 315 38 38 SER CA C 53.225 0.129 1 316 38 38 SER CB C 60.981 0.129 1 317 38 38 SER N N 119.982 0.160 1 318 39 39 TYR H H 8.905 0.006 1 319 39 39 TYR HA H 5.368 0.006 1 320 39 39 TYR HB2 H 3.308 0.006 2 321 39 39 TYR HB3 H 2.832 0.006 2 322 39 39 TYR HD1 H 6.702 0.006 1 323 39 39 TYR HD2 H 6.702 0.006 1 324 39 39 TYR HE1 H 6.208 0.006 1 325 39 39 TYR HE2 H 6.208 0.006 1 326 39 39 TYR CA C 54.562 0.129 1 327 39 39 TYR CB C 37.479 0.129 1 328 39 39 TYR CD1 C 130.420 0.129 3 329 39 39 TYR CD2 C 130.419 0.129 3 330 39 39 TYR CE1 C 115.470 0.129 3 331 39 39 TYR CE2 C 115.471 0.129 3 332 39 39 TYR N N 124.391 0.160 1 333 40 40 LYS H H 9.202 0.006 1 334 40 40 LYS HA H 5.357 0.006 1 335 40 40 LYS HB2 H 1.640 0.006 2 336 40 40 LYS HB3 H 1.290 0.006 2 337 40 40 LYS HG2 H 1.109 0.006 2 338 40 40 LYS HG3 H 1.239 0.006 2 339 40 40 LYS HD2 H 1.402 0.006 2 340 40 40 LYS HD3 H 1.592 0.006 2 341 40 40 LYS HE2 H 2.716 0.006 1 342 40 40 LYS HE3 H 2.716 0.006 1 343 40 40 LYS CA C 50.538 0.129 1 344 40 40 LYS CB C 34.044 0.129 1 345 40 40 LYS CG C 21.357 0.129 1 346 40 40 LYS CD C 28.202 0.129 1 347 40 40 LYS CE C 39.881 0.129 1 348 40 40 LYS N N 116.255 0.160 1 349 41 41 LYS H H 9.157 0.006 1 350 41 41 LYS HA H 5.157 0.006 1 351 41 41 LYS HB2 H 1.536 0.006 2 352 41 41 LYS HB3 H 1.986 0.006 2 353 41 41 LYS HG2 H 1.256 0.006 2 354 41 41 LYS HG3 H 1.367 0.006 2 355 41 41 LYS HD2 H 1.635 0.006 1 356 41 41 LYS HD3 H 1.635 0.006 1 357 41 41 LYS HE2 H 2.843 0.006 1 358 41 41 LYS HE3 H 2.843 0.006 1 359 41 41 LYS CA C 52.445 0.129 1 360 41 41 LYS CB C 34.109 0.129 1 361 41 41 LYS CG C 22.609 0.129 1 362 41 41 LYS CD C 27.483 0.129 1 363 41 41 LYS CE C 39.720 0.129 1 364 41 41 LYS N N 125.154 0.160 1 365 42 42 THR H H 8.491 0.006 1 366 42 42 THR HA H 4.565 0.006 1 367 42 42 THR HB H 4.020 0.006 1 368 42 42 THR HG2 H 1.039 0.006 1 369 42 42 THR CA C 57.400 0.129 1 370 42 42 THR CB C 66.831 0.129 1 371 42 42 THR CG2 C 18.142 0.129 1 372 42 42 THR N N 121.608 0.160 1 373 43 43 GLY H H 9.061 0.006 1 374 43 43 GLY HA2 H 3.919 0.006 2 375 43 43 GLY HA3 H 3.600 0.006 2 376 43 43 GLY CA C 44.829 0.129 1 377 43 43 GLY N N 117.318 0.160 1 378 44 44 ASN H H 8.739 0.006 1 379 44 44 ASN HA H 4.777 0.006 1 380 44 44 ASN HB2 H 2.854 0.006 2 381 44 44 ASN HB3 H 2.675 0.006 2 382 44 44 ASN HD21 H 6.868 0.006 2 383 44 44 ASN HD22 H 7.536 0.006 2 384 44 44 ASN CA C 50.316 0.129 1 385 44 44 ASN CB C 36.618 0.129 1 386 44 44 ASN N N 123.900 0.160 1 387 44 44 ASN ND2 N 112.884 0.160 1 388 45 45 SER H H 8.040 0.006 1 389 45 45 SER HA H 4.732 0.006 1 390 45 45 SER HB2 H 3.817 0.006 2 391 45 45 SER HB3 H 3.845 0.006 2 392 45 45 SER CA C 55.148 0.129 1 393 45 45 SER CB C 62.163 0.129 1 394 45 45 SER N N 115.964 0.160 1 395 46 46 THR H H 8.458 0.006 1 396 46 46 THR HA H 5.338 0.006 1 397 46 46 THR HB H 3.851 0.006 1 398 46 46 THR HG2 H 0.830 0.006 1 399 46 46 THR CA C 57.753 0.129 1 400 46 46 THR CB C 68.840 0.129 1 401 46 46 THR CG2 C 19.319 0.129 1 402 46 46 THR N N 116.914 0.160 1 403 47 47 LYS H H 8.771 0.006 1 404 47 47 LYS HA H 4.591 0.006 1 405 47 47 LYS HB2 H 1.670 0.006 2 406 47 47 LYS HB3 H 1.643 0.006 2 407 47 47 LYS HG2 H 1.454 0.006 2 408 47 47 LYS HG3 H 1.429 0.006 2 409 47 47 LYS HE2 H 2.955 0.006 1 410 47 47 LYS HE3 H 2.955 0.006 1 411 47 47 LYS CA C 52.465 0.129 1 412 47 47 LYS CB C 33.930 0.129 1 413 47 47 LYS CG C 22.150 0.129 1 414 47 47 LYS CE C 39.866 0.129 1 415 47 47 LYS N N 123.525 0.160 1 416 48 48 ALA H H 8.700 0.006 1 417 48 48 ALA HA H 4.656 0.006 1 418 48 48 ALA HB H 1.509 0.006 1 419 48 48 ALA CA C 50.412 0.129 1 420 48 48 ALA CB C 16.929 0.129 1 421 48 48 ALA N N 128.893 0.160 1 422 49 49 LEU H H 7.609 0.006 1 423 49 49 LEU HA H 4.921 0.006 1 424 49 49 LEU HB2 H 1.464 0.006 2 425 49 49 LEU HB3 H 1.544 0.006 2 426 49 49 LEU HG H 1.677 0.006 1 427 49 49 LEU HD1 H 0.888 0.006 2 428 49 49 LEU HD2 H 0.994 0.006 2 429 49 49 LEU CA C 50.311 0.129 1 430 49 49 LEU CB C 44.172 0.129 1 431 49 49 LEU CG C 24.483 0.129 1 432 49 49 LEU CD1 C 21.275 0.129 2 433 49 49 LEU CD2 C 24.403 0.129 2 434 49 49 LEU N N 119.668 0.160 1 435 50 50 SER H H 8.884 0.006 1 436 50 50 SER HA H 4.221 0.006 1 437 50 50 SER HB2 H 3.643 0.006 2 438 50 50 SER HB3 H 3.708 0.006 2 439 50 50 SER CA C 54.212 0.129 1 440 50 50 SER CB C 60.876 0.129 1 441 50 50 SER N N 121.328 0.160 1 442 51 51 TRP H H 7.401 0.006 1 443 51 51 TRP HA H 5.154 0.006 1 444 51 51 TRP HB2 H 2.765 0.006 2 445 51 51 TRP HB3 H 3.151 0.006 2 446 51 51 TRP HD1 H 6.537 0.006 1 447 51 51 TRP HE1 H 9.179 0.006 1 448 51 51 TRP HE3 H 7.518 0.006 1 449 51 51 TRP HZ2 H 6.940 0.006 1 450 51 51 TRP HZ3 H 7.298 0.006 1 451 51 51 TRP HH2 H 7.174 0.006 1 452 51 51 TRP CA C 53.522 0.129 1 453 51 51 TRP CB C 29.557 0.129 1 454 51 51 TRP CD1 C 122.328 0.129 1 455 51 51 TRP CE3 C 117.972 0.129 1 456 51 51 TRP CZ2 C 111.628 0.129 1 457 51 51 TRP CZ3 C 120.272 0.129 1 458 51 51 TRP CH2 C 122.074 0.129 1 459 51 51 TRP N N 113.514 0.160 1 460 51 51 TRP NE1 N 126.981 0.160 1 461 52 52 ASN H H 8.446 0.006 1 462 52 52 ASN HA H 4.991 0.006 1 463 52 52 ASN HB2 H 2.751 0.006 1 464 52 52 ASN HB3 H 2.751 0.006 1 465 52 52 ASN HD21 H 6.794 0.006 2 466 52 52 ASN HD22 H 7.510 0.006 2 467 52 52 ASN CA C 49.062 0.129 1 468 52 52 ASN CB C 39.645 0.129 1 469 52 52 ASN N N 117.619 0.160 1 470 52 52 ASN ND2 N 113.657 0.160 1 471 53 53 ALA H H 8.694 0.006 1 472 53 53 ALA HA H 5.521 0.006 1 473 53 53 ALA HB H 1.237 0.006 1 474 53 53 ALA CA C 48.441 0.129 1 475 53 53 ALA CB C 20.885 0.129 1 476 53 53 ALA N N 122.705 0.160 1 477 54 54 SER H H 8.223 0.006 1 478 54 54 SER HA H 4.721 0.006 1 479 54 54 SER HB2 H 3.744 0.006 2 480 54 54 SER HB3 H 3.786 0.006 2 481 54 54 SER CA C 54.535 0.129 1 482 54 54 SER CB C 63.108 0.129 1 483 54 54 SER N N 114.209 0.160 1 484 55 55 GLY H H 8.439 0.006 1 485 55 55 GLY HA2 H 3.864 0.006 2 486 55 55 GLY HA3 H 4.729 0.006 2 487 55 55 GLY CA C 43.354 0.129 1 488 55 55 GLY N N 111.123 0.160 1 489 56 56 ASP H H 7.754 0.006 1 490 56 56 ASP HA H 4.475 0.006 1 491 56 56 ASP HB2 H 1.610 0.006 2 492 56 56 ASP HB3 H 2.162 0.006 2 493 56 56 ASP CA C 54.036 0.129 1 494 56 56 ASP CB C 39.603 0.129 1 495 56 56 ASP N N 122.033 0.160 1 496 57 57 SER H H 8.653 0.006 1 497 57 57 SER HA H 4.124 0.006 1 498 57 57 SER HB2 H 4.045 0.006 2 499 57 57 SER HB3 H 4.131 0.006 2 500 57 57 SER CA C 58.534 0.129 1 501 57 57 SER CB C 61.096 0.129 1 502 57 57 SER N N 113.994 0.160 1 503 58 58 TRP H H 6.789 0.006 1 504 58 58 TRP HA H 4.835 0.006 1 505 58 58 TRP HB2 H 3.760 0.006 2 506 58 58 TRP HB3 H 3.060 0.006 2 507 58 58 TRP HD1 H 7.337 0.006 1 508 58 58 TRP HE1 H 10.486 0.006 1 509 58 58 TRP HE3 H 7.552 0.006 1 510 58 58 TRP HZ2 H 6.806 0.006 1 511 58 58 TRP HZ3 H 6.480 0.006 1 512 58 58 TRP HH2 H 6.719 0.006 1 513 58 58 TRP CA C 50.990 0.129 1 514 58 58 TRP CB C 25.948 0.129 1 515 58 58 TRP CD1 C 124.599 0.129 1 516 58 58 TRP CE3 C 121.039 0.129 1 517 58 58 TRP CZ2 C 110.112 0.129 1 518 58 58 TRP CZ3 C 118.760 0.129 1 519 58 58 TRP CH2 C 120.720 0.129 1 520 58 58 TRP N N 115.435 0.160 1 521 58 58 TRP NE1 N 130.058 0.160 1 522 59 59 ILE H H 6.690 0.006 1 523 59 59 ILE HA H 3.857 0.006 1 524 59 59 ILE HB H 0.964 0.006 1 525 59 59 ILE HG12 H -0.064 0.006 2 526 59 59 ILE HG13 H -0.174 0.006 2 527 59 59 ILE HG2 H 0.309 0.006 1 528 59 59 ILE HD1 H -0.320 0.006 1 529 59 59 ILE CA C 58.482 0.129 1 530 59 59 ILE CB C 35.856 0.129 1 531 59 59 ILE CG1 C 24.598 0.129 1 532 59 59 ILE CG2 C 15.889 0.129 1 533 59 59 ILE CD1 C 11.045 0.129 1 534 59 59 ILE N N 119.905 0.160 1 535 60 60 HIS H H 9.082 0.006 1 536 60 60 HIS HA H 4.861 0.006 1 537 60 60 HIS HB2 H 3.294 0.006 2 538 60 60 HIS HB3 H 2.939 0.006 2 539 60 60 HIS HD1 H 8.904 0.006 1 540 60 60 HIS HD2 H 6.791 0.006 1 541 60 60 HIS CA C 50.260 0.129 1 542 60 60 HIS CB C 26.025 0.129 1 543 60 60 HIS CD2 C 118.462 0.129 1 544 60 60 HIS N N 125.127 0.160 1 545 60 60 HIS ND1 N 218.986 0.160 1 546 61 61 VAL H H 9.112 0.006 1 547 61 61 VAL HA H 4.369 0.006 1 548 61 61 VAL HB H 1.832 0.006 1 549 61 61 VAL HG1 H 0.911 0.006 2 550 61 61 VAL HG2 H 0.650 0.006 2 551 61 61 VAL CA C 59.400 0.129 1 552 61 61 VAL CB C 30.368 0.129 1 553 61 61 VAL CG1 C 18.646 0.129 2 554 61 61 VAL CG2 C 19.541 0.129 2 555 61 61 VAL N N 126.727 0.160 1 556 62 62 ASN H H 8.868 0.006 1 557 62 62 ASN HA H 4.837 0.006 1 558 62 62 ASN HB2 H 2.527 0.006 2 559 62 62 ASN HB3 H 2.706 0.006 2 560 62 62 ASN HD21 H 6.774 0.006 2 561 62 62 ASN HD22 H 7.574 0.006 2 562 62 62 ASN CA C 49.223 0.129 1 563 62 62 ASN CB C 36.936 0.129 1 564 62 62 ASN N N 127.701 0.160 1 565 62 62 ASN ND2 N 112.479 0.160 1 566 63 63 GLY H H 8.957 0.006 1 567 63 63 GLY HA2 H 2.944 0.006 2 568 63 63 GLY HA3 H 3.816 0.006 2 569 63 63 GLY CA C 44.573 0.129 1 570 63 63 GLY N N 116.501 0.160 1 571 64 64 SER H H 9.195 0.006 1 572 64 64 SER HA H 4.625 0.006 1 573 64 64 SER HB2 H 4.368 0.006 2 574 64 64 SER HB3 H 4.291 0.006 2 575 64 64 SER CA C 56.495 0.129 1 576 64 64 SER CB C 61.061 0.129 1 577 64 64 SER N N 127.241 0.160 1 578 65 65 SER H H 7.910 0.006 1 579 65 65 SER HA H 4.582 0.006 1 580 65 65 SER HB2 H 3.854 0.006 2 581 65 65 SER HB3 H 3.913 0.006 2 582 65 65 SER CA C 55.669 0.129 1 583 65 65 SER CB C 61.056 0.129 1 584 65 65 SER N N 116.272 0.160 1 585 66 66 VAL H H 8.591 0.006 1 586 66 66 VAL HA H 4.556 0.006 1 587 66 66 VAL HB H 0.554 0.006 1 588 66 66 VAL HG1 H 0.519 0.006 2 589 66 66 VAL HG2 H 0.359 0.006 2 590 66 66 VAL CA C 58.005 0.129 1 591 66 66 VAL CB C 30.268 0.129 1 592 66 66 VAL CG1 C 19.325 0.129 2 593 66 66 VAL CG2 C 20.124 0.129 2 594 66 66 VAL N N 127.651 0.160 1 595 67 67 SER H H 8.906 0.006 1 596 67 67 SER HA H 5.128 0.006 1 597 67 67 SER HB2 H 3.779 0.006 2 598 67 67 SER HB3 H 3.803 0.006 2 599 67 67 SER CA C 53.758 0.129 1 600 67 67 SER CB C 63.387 0.129 1 601 67 67 SER N N 120.843 0.160 1 602 68 68 TYR H H 8.316 0.006 1 603 68 68 TYR HA H 5.777 0.006 1 604 68 68 TYR HB2 H 3.374 0.006 2 605 68 68 TYR HB3 H 2.628 0.006 2 606 68 68 TYR HD1 H 6.796 0.006 1 607 68 68 TYR HD2 H 6.796 0.006 1 608 68 68 TYR HE1 H 6.186 0.006 1 609 68 68 TYR HE2 H 6.186 0.006 1 610 68 68 TYR CA C 51.938 0.129 1 611 68 68 TYR CB C 38.566 0.129 1 612 68 68 TYR CD1 C 125.116 0.129 3 613 68 68 TYR CD2 C 125.122 0.129 3 614 68 68 TYR CE1 C 115.130 0.129 3 615 68 68 TYR CE2 C 115.135 0.129 3 616 68 68 TYR N N 118.584 0.160 1 617 69 69 ASP H H 8.527 0.006 1 618 69 69 ASP HA H 4.708 0.006 1 619 69 69 ASP HB2 H 3.135 0.006 2 620 69 69 ASP HB3 H 2.793 0.006 2 621 69 69 ASP CA C 51.419 0.129 1 622 69 69 ASP CB C 40.332 0.129 1 623 69 69 ASP N N 120.917 0.160 1 624 70 70 GLU H H 8.560 0.006 1 625 70 70 GLU HA H 4.172 0.006 1 626 70 70 GLU HB2 H 1.822 0.006 2 627 70 70 GLU HB3 H 2.098 0.006 2 628 70 70 GLU HG2 H 1.840 0.006 2 629 70 70 GLU HG3 H 2.228 0.006 2 630 70 70 GLU CA C 53.160 0.129 1 631 70 70 GLU CB C 28.082 0.129 1 632 70 70 GLU CG C 33.221 0.129 1 633 70 70 GLU N N 118.925 0.160 1 634 71 71 ASN H H 8.890 0.006 1 635 71 71 ASN HA H 4.520 0.006 1 636 71 71 ASN HB2 H 2.242 0.006 2 637 71 71 ASN HB3 H 2.869 0.006 2 638 71 71 ASN HD21 H 6.416 0.006 2 639 71 71 ASN HD22 H 6.756 0.006 2 640 71 71 ASN CA C 46.646 0.129 1 641 71 71 ASN CB C 36.033 0.129 1 642 71 71 ASN N N 125.422 0.160 1 643 71 71 ASN ND2 N 109.395 0.160 1 644 72 72 PRO HA H 4.367 0.006 1 645 72 72 PRO HB2 H 1.934 0.006 2 646 72 72 PRO HB3 H 2.057 0.006 2 647 72 72 PRO HG2 H 1.803 0.006 2 648 72 72 PRO HG3 H 1.926 0.006 2 649 72 72 PRO HD2 H 3.980 0.006 2 650 72 72 PRO HD3 H 3.786 0.006 2 651 72 72 PRO CA C 60.137 0.129 1 652 72 72 PRO CB C 30.034 0.129 1 653 72 72 PRO CG C 23.431 0.129 1 654 72 72 PRO CD C 47.596 0.129 1 655 73 73 ALA H H 7.226 0.006 1 656 73 73 ALA HA H 4.453 0.006 1 657 73 73 ALA HB H 1.508 0.006 1 658 73 73 ALA CA C 48.065 0.129 1 659 73 73 ALA CB C 19.244 0.129 1 660 73 73 ALA N N 123.026 0.160 1 661 74 74 LYS H H 8.322 0.006 1 662 74 74 LYS HA H 4.181 0.006 1 663 74 74 LYS HB2 H 1.747 0.006 2 664 74 74 LYS HB3 H 1.652 0.006 2 665 74 74 LYS HG2 H 1.310 0.006 2 666 74 74 LYS HG3 H 1.373 0.006 2 667 74 74 LYS HD2 H 1.586 0.006 1 668 74 74 LYS HD3 H 1.586 0.006 1 669 74 74 LYS HE2 H 2.894 0.006 1 670 74 74 LYS HE3 H 2.894 0.006 1 671 74 74 LYS CA C 54.752 0.129 1 672 74 74 LYS CB C 30.132 0.129 1 673 74 74 LYS CG C 22.531 0.129 1 674 74 74 LYS CD C 26.847 0.129 1 675 74 74 LYS CE C 39.554 0.129 1 676 74 74 LYS N N 116.805 0.160 1 677 75 75 GLU H H 7.136 0.006 1 678 75 75 GLU HA H 4.294 0.006 1 679 75 75 GLU HB2 H 1.913 0.006 2 680 75 75 GLU HB3 H 1.817 0.006 2 681 75 75 GLU HG2 H 2.119 0.006 2 682 75 75 GLU HG3 H 2.291 0.006 2 683 75 75 GLU CA C 53.160 0.129 1 684 75 75 GLU CB C 28.359 0.129 1 685 75 75 GLU CG C 34.021 0.129 1 686 75 75 GLU N N 117.013 0.160 1 687 76 76 ARG H H 8.147 0.006 1 688 76 76 ARG HA H 4.230 0.006 1 689 76 76 ARG HB2 H 1.689 0.006 2 690 76 76 ARG HB3 H 1.569 0.006 2 691 76 76 ARG HG2 H 1.321 0.006 2 692 76 76 ARG HG3 H 1.370 0.006 2 693 76 76 ARG HD2 H 2.934 0.006 1 694 76 76 ARG HD3 H 2.934 0.006 1 695 76 76 ARG CA C 53.279 0.129 1 696 76 76 ARG CB C 28.935 0.129 1 697 76 76 ARG CG C 23.841 0.129 1 698 76 76 ARG CD C 41.493 0.129 1 699 76 76 ARG N N 122.836 0.160 1 700 77 77 ARG H H 8.761 0.006 1 701 77 77 ARG HA H 4.905 0.006 1 702 77 77 ARG HB2 H 1.630 0.006 1 703 77 77 ARG HB3 H 1.630 0.006 1 704 77 77 ARG HG2 H 1.172 0.006 2 705 77 77 ARG HG3 H 1.264 0.006 2 706 77 77 ARG HD2 H 2.843 0.006 1 707 77 77 ARG HD3 H 2.843 0.006 1 708 77 77 ARG CA C 54.000 0.129 1 709 77 77 ARG CB C 27.055 0.129 1 710 77 77 ARG CG C 22.243 0.129 1 711 77 77 ARG CD C 39.831 0.129 1 712 77 77 ARG N N 120.812 0.160 1 713 78 78 THR H H 8.659 0.006 1 714 78 78 THR HA H 5.376 0.006 1 715 78 78 THR HB H 3.906 0.006 1 716 78 78 THR HG2 H 1.026 0.006 1 717 78 78 THR CA C 58.907 0.129 1 718 78 78 THR CB C 67.547 0.129 1 719 78 78 THR CG2 C 19.099 0.129 1 720 78 78 THR N N 118.073 0.160 1 721 79 79 GLY H H 9.591 0.006 1 722 79 79 GLY HA2 H 3.084 0.006 2 723 79 79 GLY HA3 H 4.745 0.006 2 724 79 79 GLY CA C 41.696 0.129 1 725 79 79 GLY N N 117.842 0.160 1 726 80 80 LEU H H 9.256 0.006 1 727 80 80 LEU HA H 5.210 0.006 1 728 80 80 LEU HB2 H 1.376 0.006 2 729 80 80 LEU HB3 H 1.498 0.006 2 730 80 80 LEU HG H 1.377 0.006 1 731 80 80 LEU HD1 H 0.778 0.006 2 732 80 80 LEU HD2 H 0.746 0.006 2 733 80 80 LEU CA C 51.261 0.129 1 734 80 80 LEU CB C 43.626 0.129 1 735 80 80 LEU CG C 25.333 0.129 1 736 80 80 LEU CD1 C 22.151 0.129 2 737 80 80 LEU CD2 C 22.592 0.129 2 738 80 80 LEU N N 123.877 0.160 1 739 81 81 VAL H H 9.158 0.006 1 740 81 81 VAL HA H 4.724 0.006 1 741 81 81 VAL HB H 1.675 0.006 1 742 81 81 VAL HG1 H 0.608 0.006 2 743 81 81 VAL HG2 H 0.658 0.006 2 744 81 81 VAL CB C 33.850 0.129 1 745 81 81 VAL CG1 C 19.700 0.129 2 746 81 81 VAL CG2 C 20.389 0.129 2 747 81 81 VAL N N 121.607 0.160 1 748 82 82 THR H H 8.887 0.006 1 749 82 82 THR HA H 4.896 0.006 1 750 82 82 THR HB H 3.835 0.006 1 751 82 82 THR HG2 H 1.116 0.006 1 752 82 82 THR CA C 59.024 0.129 1 753 82 82 THR CB C 67.613 0.129 1 754 82 82 THR CG2 C 19.106 0.129 1 755 82 82 THR N N 120.959 0.160 1 756 83 83 LEU H H 9.230 0.006 1 757 83 83 LEU HA H 5.124 0.006 1 758 83 83 LEU HB2 H 1.142 0.006 2 759 83 83 LEU HB3 H 1.438 0.006 2 760 83 83 LEU HG H 1.376 0.006 1 761 83 83 LEU HD1 H 0.401 0.006 2 762 83 83 LEU HD2 H 0.482 0.006 2 763 83 83 LEU CA C 51.273 0.129 1 764 83 83 LEU CB C 39.988 0.129 1 765 83 83 LEU CG C 26.125 0.129 1 766 83 83 LEU CD1 C 22.760 0.129 2 767 83 83 LEU CD2 C 22.928 0.129 2 768 83 83 LEU N N 129.860 0.160 1 769 84 84 LYS H H 8.953 0.006 1 770 84 84 LYS HA H 5.138 0.006 1 771 84 84 LYS HB2 H 1.716 0.006 2 772 84 84 LYS HB3 H 1.336 0.006 2 773 84 84 LYS HG2 H 1.012 0.006 1 774 84 84 LYS HG3 H 1.012 0.006 1 775 84 84 LYS HD2 H 1.506 0.006 1 776 84 84 LYS HD3 H 1.506 0.006 1 777 84 84 LYS HE2 H 2.816 0.006 1 778 84 84 LYS HE3 H 2.816 0.006 1 779 84 84 LYS CA C 51.691 0.129 1 780 84 84 LYS CB C 33.241 0.129 1 781 84 84 LYS CG C 22.085 0.129 1 782 84 84 LYS CD C 27.014 0.129 1 783 84 84 LYS CE C 39.175 0.129 1 784 84 84 LYS N N 123.371 0.160 1 785 85 85 GLN H H 8.867 0.006 1 786 85 85 GLN HA H 3.551 0.006 1 787 85 85 GLN HB2 H 1.219 0.006 2 788 85 85 GLN HB3 H -0.824 0.006 2 789 85 85 GLN HG2 H 1.427 0.006 2 790 85 85 GLN HG3 H 2.916 0.006 2 791 85 85 GLN HE21 H 6.499 0.006 2 792 85 85 GLN HE22 H 8.243 0.006 2 793 85 85 GLN CA C 54.367 0.129 1 794 85 85 GLN CB C 26.020 0.129 1 795 85 85 GLN CG C 31.897 0.129 1 796 85 85 GLN N N 132.111 0.160 1 797 85 85 GLN NE2 N 116.850 0.160 1 798 86 86 ASP H H 8.536 0.006 1 799 86 86 ASP HA H 4.113 0.006 1 800 86 86 ASP HB2 H 2.448 0.006 1 801 86 86 ASP HB3 H 2.448 0.006 1 802 86 86 ASP CA C 53.326 0.129 1 803 86 86 ASP CB C 38.494 0.129 1 804 86 86 ASP N N 130.148 0.160 1 805 87 87 GLU H H 8.221 0.006 1 806 87 87 GLU HA H 3.457 0.006 1 807 87 87 GLU HB2 H 2.398 0.006 2 808 87 87 GLU HB3 H 2.094 0.006 2 809 87 87 GLU HG2 H 2.088 0.006 1 810 87 87 GLU HG3 H 2.088 0.006 1 811 87 87 GLU CA C 59.076 0.129 1 812 87 87 GLU CB C 26.500 0.129 1 813 87 87 GLU CG C 34.081 0.129 1 814 87 87 GLU N N 114.329 0.160 1 815 88 88 SER H H 8.728 0.006 1 816 88 88 SER HA H 3.328 0.006 1 817 88 88 SER HB2 H 2.947 0.006 2 818 88 88 SER HB3 H 2.169 0.006 2 819 88 88 SER CA C 56.474 0.129 1 820 88 88 SER CB C 59.961 0.129 1 821 88 88 SER N N 117.944 0.160 1 822 89 89 GLY H H 7.342 0.006 1 823 89 89 GLY HA2 H 3.382 0.006 2 824 89 89 GLY HA3 H 3.925 0.006 2 825 89 89 GLY CA C 43.721 0.129 1 826 89 89 GLY N N 110.220 0.160 1 827 90 90 LYS H H 8.104 0.006 1 828 90 90 LYS HA H 4.086 0.006 1 829 90 90 LYS HB2 H 1.182 0.006 2 830 90 90 LYS HB3 H 2.219 0.006 2 831 90 90 LYS HG2 H 1.406 0.006 2 832 90 90 LYS HG3 H 1.233 0.006 2 833 90 90 LYS CA C 55.463 0.129 1 834 90 90 LYS CB C 30.755 0.129 1 835 90 90 LYS CG C 23.631 0.129 1 836 90 90 LYS N N 120.658 0.160 1 837 91 91 THR H H 8.167 0.006 1 838 91 91 THR HA H 6.090 0.006 1 839 91 91 THR HB H 4.103 0.006 1 840 91 91 THR HG2 H 1.034 0.006 1 841 91 91 THR CA C 56.823 0.129 1 842 91 91 THR CB C 70.552 0.129 1 843 91 91 THR CG2 C 18.935 0.129 1 844 91 91 THR N N 107.270 0.160 1 845 92 92 LEU H H 8.651 0.006 1 846 92 92 LEU HA H 4.733 0.006 1 847 92 92 LEU HB2 H 0.833 0.006 2 848 92 92 LEU HB3 H 0.910 0.006 2 849 92 92 LEU HD1 H -1.322 0.006 2 850 92 92 LEU HD2 H 0.245 0.006 2 851 92 92 LEU CA C 50.788 0.129 1 852 92 92 LEU CB C 42.886 0.129 1 853 92 92 LEU CD1 C 20.710 0.129 2 854 92 92 LEU CD2 C 20.870 0.129 2 855 92 92 LEU N N 119.616 0.160 1 856 93 93 SER H H 8.405 0.006 1 857 93 93 SER HA H 5.170 0.006 1 858 93 93 SER HB2 H 3.748 0.006 2 859 93 93 SER HB3 H 3.794 0.006 2 860 93 93 SER CA C 54.719 0.129 1 861 93 93 SER CB C 62.872 0.129 1 862 93 93 SER N N 113.411 0.160 1 863 94 94 LEU H H 9.074 0.006 1 864 94 94 LEU HA H 5.177 0.006 1 865 94 94 LEU HB2 H 1.309 0.006 2 866 94 94 LEU HB3 H 1.681 0.006 2 867 94 94 LEU HG H 1.283 0.006 1 868 94 94 LEU HD1 H 0.791 0.006 2 869 94 94 LEU HD2 H 0.994 0.006 2 870 94 94 LEU CA C 51.452 0.129 1 871 94 94 LEU CB C 41.474 0.129 1 872 94 94 LEU CG C 25.724 0.129 1 873 94 94 LEU CD1 C 23.981 0.129 2 874 94 94 LEU CD2 C 21.026 0.129 2 875 94 94 LEU N N 132.093 0.160 1 876 95 95 LYS H H 8.756 0.006 1 877 95 95 LYS HA H 5.479 0.006 1 878 95 95 LYS HB2 H 1.580 0.006 1 879 95 95 LYS HB3 H 1.580 0.006 1 880 95 95 LYS HG2 H 1.066 0.006 2 881 95 95 LYS HG3 H 1.273 0.006 2 882 95 95 LYS HE2 H 2.670 0.006 2 883 95 95 LYS HE3 H 2.629 0.006 2 884 95 95 LYS CA C 50.991 0.129 1 885 95 95 LYS CB C 33.313 0.129 1 886 95 95 LYS CG C 22.888 0.129 1 887 95 95 LYS CE C 39.416 0.129 1 888 95 95 LYS N N 127.543 0.160 1 889 96 96 ILE H H 8.543 0.006 1 890 96 96 ILE HA H 4.505 0.006 1 891 96 96 ILE HB H 1.346 0.006 1 892 96 96 ILE HG12 H 0.691 0.006 2 893 96 96 ILE HG13 H 1.263 0.006 2 894 96 96 ILE HG2 H 0.290 0.006 1 895 96 96 ILE HD1 H 0.541 0.006 1 896 96 96 ILE CA C 57.426 0.129 1 897 96 96 ILE CB C 38.542 0.129 1 898 96 96 ILE CG1 C 24.945 0.129 1 899 96 96 ILE CG2 C 14.471 0.129 1 900 96 96 ILE CD1 C 12.338 0.129 1 901 96 96 ILE N N 122.404 0.160 1 902 97 97 VAL H H 7.928 0.006 1 903 97 97 VAL HA H 4.607 0.006 1 904 97 97 VAL HB H 1.868 0.006 1 905 97 97 VAL HG1 H 0.605 0.006 2 906 97 97 VAL HG2 H 0.720 0.006 2 907 97 97 VAL CA C 58.642 0.129 1 908 97 97 VAL CB C 28.956 0.129 1 909 97 97 VAL CG1 C 17.487 0.129 2 910 97 97 VAL CG2 C 17.925 0.129 2 911 97 97 VAL N N 128.424 0.160 1 912 98 98 GLN H H 9.426 0.006 1 913 98 98 GLN HA H 4.806 0.006 1 914 98 98 GLN HB2 H 1.330 0.006 2 915 98 98 GLN HB3 H 2.057 0.006 2 916 98 98 GLN HG2 H 2.559 0.006 2 917 98 98 GLN HG3 H 2.217 0.006 2 918 98 98 GLN HE21 H 6.734 0.006 2 919 98 98 GLN HE22 H 7.500 0.006 2 920 98 98 GLN CA C 49.593 0.129 1 921 98 98 GLN CB C 30.618 0.129 1 922 98 98 GLN CG C 30.854 0.129 1 923 98 98 GLN N N 130.005 0.160 1 924 98 98 GLN NE2 N 111.943 0.160 1 925 99 99 PRO HA H 4.088 0.006 1 926 99 99 PRO HB2 H 2.359 0.006 2 927 99 99 PRO HB3 H 1.498 0.006 2 928 99 99 PRO HG2 H 1.792 0.006 2 929 99 99 PRO HG3 H 1.608 0.006 2 930 99 99 PRO HD2 H 3.271 0.006 2 931 99 99 PRO HD3 H 4.072 0.006 2 932 99 99 PRO CA C 60.710 0.129 1 933 99 99 PRO CB C 31.337 0.129 1 934 99 99 PRO CG C 25.295 0.129 1 935 99 99 PRO CD C 49.841 0.129 1 936 100 100 GLY H H 8.059 0.006 1 937 100 100 GLY HA2 H 3.135 0.006 2 938 100 100 GLY HA3 H 3.793 0.006 2 939 100 100 GLY CA C 41.368 0.129 1 940 100 100 GLY N N 105.438 0.160 1 941 101 101 LYS H H 8.588 0.006 1 942 101 101 LYS HA H 4.185 0.006 1 943 101 101 LYS HB2 H 1.383 0.006 2 944 101 101 LYS HB3 H 1.570 0.006 2 945 101 101 LYS HG2 H 1.173 0.006 2 946 101 101 LYS HG3 H 1.276 0.006 2 947 101 101 LYS HD2 H 1.449 0.006 1 948 101 101 LYS HD3 H 1.449 0.006 1 949 101 101 LYS HE2 H 2.843 0.006 1 950 101 101 LYS HE3 H 2.843 0.006 1 951 101 101 LYS CA C 53.936 0.129 1 952 101 101 LYS CB C 30.822 0.129 1 953 101 101 LYS CG C 22.108 0.129 1 954 101 101 LYS CD C 27.154 0.129 1 955 101 101 LYS CE C 39.696 0.129 1 956 101 101 LYS N N 123.066 0.160 1 957 102 102 THR H H 8.313 0.006 1 958 102 102 THR HA H 4.264 0.006 1 959 102 102 THR HB H 4.170 0.006 1 960 102 102 THR HG2 H 1.146 0.006 1 961 102 102 THR CA C 59.267 0.129 1 962 102 102 THR CB C 67.154 0.129 1 963 102 102 THR CG2 C 19.295 0.129 1 964 102 102 THR N N 116.852 0.160 1 965 103 103 SER H H 8.046 0.006 1 966 103 103 SER HA H 4.427 0.006 1 967 103 103 SER HB2 H 3.769 0.006 2 968 103 103 SER HB3 H 3.817 0.006 2 969 103 103 SER CA C 55.207 0.129 1 970 103 103 SER CB C 61.556 0.129 1 971 103 103 SER N N 117.660 0.160 1 972 104 104 ILE H H 8.168 0.006 1 973 104 104 ILE HA H 4.163 0.006 1 974 104 104 ILE HB H 1.830 0.006 1 975 104 104 ILE HG12 H 1.325 0.006 2 976 104 104 ILE HG13 H 1.053 0.006 2 977 104 104 ILE HG2 H 0.827 0.006 1 978 104 104 ILE HD1 H 0.766 0.006 1 979 104 104 ILE CA C 58.502 0.129 1 980 104 104 ILE CB C 36.488 0.129 1 981 104 104 ILE CG1 C 24.480 0.129 1 982 104 104 ILE CG2 C 15.256 0.129 1 983 104 104 ILE CD1 C 10.723 0.129 1 984 104 104 ILE N N 121.534 0.160 1 985 105 105 ASP H H 7.853 0.006 1 986 105 105 ASP HA H 4.164 0.006 1 987 105 105 ASP HB2 H 2.581 0.006 2 988 105 105 ASP HB3 H 2.470 0.006 2 989 105 105 ASP CA C 56.809 0.129 1 990 105 105 ASP CB C 40.015 0.129 1 991 105 105 ASP N N 128.701 0.160 1 stop_ save_