data_18364 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the protein YP_001300941.1 from Bacteroides vulgatus ; _BMRB_accession_number 18364 _BMRB_flat_file_name bmr18364.str _Entry_type original _Submission_date 2012-03-29 _Accession_date 2012-03-29 _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 . . 5 JCSG JCSG . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 658 "13C chemical shifts" 392 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-30 original author . stop_ _Original_release_date 2012-04-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the protein YP_001300941.1 from Bacteroides vulgatus' _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_GS13500A_assembly _Saveframe_category molecular_system _Mol_system_name GS13500A_assembly _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GS13500A $GS13500A 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_GS13500A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GS13500A _Molecular_mass 13488.005 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; GASDFQTGIHKIVIQQSGDT DSFEVSVSIGGADKGGPAKL YNDKGEYIGDSYSAQIRTAT MSCCTNGNAFFMTCAGSVSS ISEAGKRLHITVIGYIDDKE VNRLEKEYITDGNTLIETFS VSTKEI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 SER 4 ASP 5 PHE 6 GLN 7 THR 8 GLY 9 ILE 10 HIS 11 LYS 12 ILE 13 VAL 14 ILE 15 GLN 16 GLN 17 SER 18 GLY 19 ASP 20 THR 21 ASP 22 SER 23 PHE 24 GLU 25 VAL 26 SER 27 VAL 28 SER 29 ILE 30 GLY 31 GLY 32 ALA 33 ASP 34 LYS 35 GLY 36 GLY 37 PRO 38 ALA 39 LYS 40 LEU 41 TYR 42 ASN 43 ASP 44 LYS 45 GLY 46 GLU 47 TYR 48 ILE 49 GLY 50 ASP 51 SER 52 TYR 53 SER 54 ALA 55 GLN 56 ILE 57 ARG 58 THR 59 ALA 60 THR 61 MET 62 SER 63 CYS 64 CYS 65 THR 66 ASN 67 GLY 68 ASN 69 ALA 70 PHE 71 PHE 72 MET 73 THR 74 CYS 75 ALA 76 GLY 77 SER 78 VAL 79 SER 80 SER 81 ILE 82 SER 83 GLU 84 ALA 85 GLY 86 LYS 87 ARG 88 LEU 89 HIS 90 ILE 91 THR 92 VAL 93 ILE 94 GLY 95 TYR 96 ILE 97 ASP 98 ASP 99 LYS 100 GLU 101 VAL 102 ASN 103 ARG 104 LEU 105 GLU 106 LYS 107 GLU 108 TYR 109 ILE 110 THR 111 ASP 112 GLY 113 ASN 114 THR 115 LEU 116 ILE 117 GLU 118 THR 119 PHE 120 SER 121 VAL 122 SER 123 THR 124 LYS 125 GLU 126 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LRG "Nmr Structure Of The Protein Yp_001300941.1 From Bacteroides Vulgatus" 100.00 126 100.00 100.00 1.13e-84 PDB 3U6G "Crystal Structure Of A Domain Of Unknown Function, Duf4425 (Bvu_3708) From Bacteroides Vulgatus Atcc 8482 At 1.35 A Resolution" 100.00 126 98.41 98.41 2.63e-82 EMBL CBW24855 "putative lipoprotein [Bacteroides fragilis 638R]" 99.21 172 100.00 100.00 1.06e-83 EMBL CUO17365 "putative lipoprotein [Bacteroides vulgatus]" 99.21 154 100.00 100.00 1.09e-83 EMBL CUQ42974 "putative lipoprotein [Bacteroides caccae]" 99.21 154 98.40 98.40 3.75e-81 GB ABR41319 "hypothetical protein BVU_3708 [Bacteroides vulgatus ATCC 8482]" 99.21 154 100.00 100.00 1.09e-83 GB ALK85811 "hypothetical protein BvMPK_3241 [Bacteroides vulgatus]" 99.21 172 100.00 100.00 1.06e-83 GB EES67826 "hypothetical protein BSIG_3217 [Bacteroides sp. 1_1_6]" 96.03 152 98.35 99.17 4.60e-78 GB EFI05346 "conserved hypothetical protein [Bacteroides sp. 1_1_14]" 96.03 152 98.35 99.17 5.54e-78 GB EFI12350 "conserved hypothetical protein [Bacteroides sp. D22]" 99.21 154 99.20 99.20 5.81e-82 REF WP_005805239 "MULTISPECIES: hypothetical protein [Bacteroides]" 99.21 154 98.40 98.40 3.75e-81 REF WP_005823213 "hypothetical protein [Bacteroides fragilis]" 99.21 154 99.20 99.20 7.15e-82 REF WP_008640853 "hypothetical protein [Bacteroides sp. 1_1_30]" 99.21 154 98.40 98.40 2.65e-81 REF WP_008766551 "hypothetical protein [Bacteroides sp. 1_1_6]" 96.03 152 98.35 99.17 4.60e-78 REF WP_009040585 "MULTISPECIES: hypothetical protein [Bacteroides]" 99.21 154 99.20 99.20 5.81e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GS13500A 'Bacteroides vulgates' 821 Bacteria . Bacteroides vulgates 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 $GS13500A 'recombinant technology' . Escherichia coli . 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 $GS13500A 1.2 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 95 mM 'natural abundance' D2O 5 mM '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address '(Unio)-Herrmann and Wuthrich' . . stop_ loop_ _Task '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_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_4D_APSY-HACANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_1 save_ save_5D_APSY-HACACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACACONH' _Sample_label $sample_1 save_ save_5D_APSY-CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCACONH' _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 'ionic strength' 0.08 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '4D APSY-HACANH' '5D APSY-HACACONH' '5D APSY-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 GS13500A _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA CA C 50.698 0.160 1 2 2 2 ALA CB C 16.688 0.160 1 3 3 3 SER H H 8.301 0.006 1 4 3 3 SER HA H 4.296 0.006 1 5 3 3 SER HB2 H 3.696 0.006 2 6 3 3 SER HB3 H 3.745 0.006 2 7 3 3 SER CA C 55.573 0.160 1 8 3 3 SER CB C 60.888 0.160 1 9 3 3 SER N N 113.663 0.130 1 10 4 4 ASP H H 7.874 0.006 1 11 4 4 ASP HA H 4.394 0.006 1 12 4 4 ASP HB2 H 2.377 0.006 2 13 4 4 ASP HB3 H 2.377 0.006 2 14 4 4 ASP CA C 51.748 0.160 1 15 4 4 ASP CB C 38.614 0.160 1 16 4 4 ASP N N 121.532 0.130 1 17 5 5 PHE H H 7.832 0.006 1 18 5 5 PHE HA H 4.535 0.006 1 19 5 5 PHE HB2 H 3.060 0.006 2 20 5 5 PHE HB3 H 2.668 0.006 2 21 5 5 PHE HD1 H 6.948 0.006 3 22 5 5 PHE HD2 H 6.948 0.006 3 23 5 5 PHE HE1 H 7.139 0.006 3 24 5 5 PHE HE2 H 7.139 0.006 3 25 5 5 PHE CA C 54.589 0.160 1 26 5 5 PHE CB C 37.079 0.160 1 27 5 5 PHE CD1 C 128.850 0.160 3 28 5 5 PHE CD2 C 128.845 0.160 3 29 5 5 PHE CE1 C 128.710 0.160 3 30 5 5 PHE CE2 C 128.713 0.160 3 31 5 5 PHE N N 119.126 0.130 1 32 6 6 GLN H H 8.447 0.006 1 33 6 6 GLN HA H 4.417 0.006 1 34 6 6 GLN HB2 H 2.078 0.006 2 35 6 6 GLN HB3 H 1.961 0.006 2 36 6 6 GLN HG2 H 2.291 0.006 2 37 6 6 GLN HG3 H 2.328 0.006 2 38 6 6 GLN HE21 H 7.581 0.006 2 39 6 6 GLN HE22 H 6.778 0.006 2 40 6 6 GLN CA C 53.128 0.160 1 41 6 6 GLN CB C 27.477 0.160 1 42 6 6 GLN CG C 31.511 0.160 1 43 6 6 GLN N N 122.092 0.130 1 44 6 6 GLN NE2 N 112.759 0.130 1 45 7 7 THR H H 8.145 0.006 1 46 7 7 THR HA H 5.035 0.006 1 47 7 7 THR HB H 4.256 0.006 1 48 7 7 THR HG2 H 1.119 0.006 1 49 7 7 THR CA C 57.906 0.160 1 50 7 7 THR CB C 68.370 0.160 1 51 7 7 THR CG2 C 19.636 0.160 1 52 7 7 THR N N 114.717 0.130 1 53 8 8 GLY H H 9.234 0.006 1 54 8 8 GLY HA2 H 3.989 0.006 2 55 8 8 GLY HA3 H 3.898 0.006 2 56 8 8 GLY CA C 43.774 0.160 1 57 8 8 GLY N N 111.628 0.130 1 58 9 9 ILE H H 8.603 0.006 1 59 9 9 ILE HA H 3.934 0.006 1 60 9 9 ILE HB H 1.691 0.006 1 61 9 9 ILE HG12 H 1.513 0.006 2 62 9 9 ILE HG13 H 0.735 0.006 2 63 9 9 ILE HG2 H 0.789 0.006 1 64 9 9 ILE HD1 H 0.735 0.006 1 65 9 9 ILE CA C 58.907 0.160 1 66 9 9 ILE CB C 35.738 0.160 1 67 9 9 ILE CG1 C 25.131 0.160 1 68 9 9 ILE CG2 C 14.473 0.160 1 69 9 9 ILE CD1 C 11.026 0.160 1 70 9 9 ILE N N 119.585 0.130 1 71 10 10 HIS H H 8.599 0.006 1 72 10 10 HIS HA H 5.185 0.006 1 73 10 10 HIS HB2 H 2.869 0.006 2 74 10 10 HIS HB3 H 2.774 0.006 2 75 10 10 HIS HD2 H 7.155 0.006 1 76 10 10 HIS HE1 H 7.333 0.006 1 77 10 10 HIS CA C 53.587 0.160 1 78 10 10 HIS CB C 30.817 0.160 1 79 10 10 HIS CD2 C 114.723 0.160 1 80 10 10 HIS CE1 C 134.517 0.160 1 81 10 10 HIS N N 133.616 0.130 1 82 11 11 LYS H H 8.775 0.006 1 83 11 11 LYS HA H 5.236 0.006 1 84 11 11 LYS HB2 H 1.557 0.006 2 85 11 11 LYS HB3 H 1.678 0.006 2 86 11 11 LYS CA C 52.748 0.160 1 87 11 11 LYS CB C 35.137 0.160 1 88 11 11 LYS CG C 21.578 0.160 1 89 11 11 LYS CD C 26.369 0.160 1 90 11 11 LYS N N 122.949 0.130 1 91 12 12 ILE H H 8.578 0.006 1 92 12 12 ILE HA H 5.273 0.006 1 93 12 12 ILE HB H 1.603 0.006 1 94 12 12 ILE HG12 H 1.467 0.006 2 95 12 12 ILE HG13 H 1.348 0.006 2 96 12 12 ILE HG2 H 0.710 0.006 1 97 12 12 ILE HD1 H 0.646 0.006 1 98 12 12 ILE CA C 55.780 0.160 1 99 12 12 ILE CB C 38.767 0.160 1 100 12 12 ILE CG1 C 25.259 0.160 1 101 12 12 ILE CG2 C 14.936 0.160 1 102 12 12 ILE CD1 C 9.581 0.160 1 103 12 12 ILE N N 125.260 0.130 1 104 13 13 VAL H H 9.052 0.006 1 105 13 13 VAL HA H 4.795 0.006 1 106 13 13 VAL HB H 2.003 0.006 1 107 13 13 VAL HG2 H 0.994 0.006 2 108 13 13 VAL CA C 58.115 0.160 1 109 13 13 VAL CB C 32.948 0.160 1 110 13 13 VAL CG1 C 18.324 0.160 2 111 13 13 VAL CG2 C 19.590 0.160 2 112 13 13 VAL N N 126.515 0.130 1 113 14 14 ILE H H 8.974 0.006 1 114 14 14 ILE HA H 5.008 0.006 1 115 14 14 ILE HB H 1.548 0.006 1 116 14 14 ILE HG12 H 1.568 0.006 2 117 14 14 ILE HG13 H 0.980 0.006 2 118 14 14 ILE HG2 H 0.706 0.006 1 119 14 14 ILE HD1 H 0.868 0.006 1 120 14 14 ILE CA C 57.539 0.160 1 121 14 14 ILE CB C 38.656 0.160 1 122 14 14 ILE CG1 C 26.565 0.160 1 123 14 14 ILE CG2 C 14.814 0.160 1 124 14 14 ILE CD1 C 13.349 0.160 1 125 14 14 ILE N N 125.803 0.130 1 126 15 15 GLN H H 9.244 0.006 1 127 15 15 GLN HA H 5.433 0.006 1 128 15 15 GLN HB2 H 2.008 0.006 2 129 15 15 GLN HB3 H 1.900 0.006 2 130 15 15 GLN HG2 H 2.273 0.006 2 131 15 15 GLN HG3 H 2.140 0.006 2 132 15 15 GLN HE21 H 6.607 0.006 2 133 15 15 GLN HE22 H 7.081 0.006 2 134 15 15 GLN CA C 51.002 0.160 1 135 15 15 GLN CB C 29.637 0.160 1 136 15 15 GLN CG C 31.254 0.160 1 137 15 15 GLN N N 125.773 0.130 1 138 15 15 GLN NE2 N 109.793 0.130 1 139 16 16 GLN H H 8.964 0.006 1 140 16 16 GLN HA H 5.741 0.006 1 141 16 16 GLN HB2 H 1.564 0.006 2 142 16 16 GLN HB3 H 2.004 0.006 2 143 16 16 GLN HG2 H 2.329 0.006 2 144 16 16 GLN HG3 H 2.133 0.006 2 145 16 16 GLN HE21 H 6.813 0.006 2 146 16 16 GLN HE22 H 5.706 0.006 2 147 16 16 GLN CA C 50.572 0.160 1 148 16 16 GLN CB C 30.039 0.160 1 149 16 16 GLN CG C 29.382 0.160 1 150 16 16 GLN N N 119.832 0.130 1 151 16 16 GLN NE2 N 104.398 0.130 1 152 17 17 SER H H 8.770 0.006 1 153 17 17 SER HA H 4.526 0.006 1 154 17 17 SER HB2 H 3.812 0.006 2 155 17 17 SER HB3 H 3.812 0.006 2 156 17 17 SER CA C 54.831 0.160 1 157 17 17 SER CB C 62.930 0.160 1 158 17 17 SER N N 115.201 0.130 1 159 18 18 GLY H H 8.798 0.006 1 160 18 18 GLY HA2 H 3.676 0.006 2 161 18 18 GLY HA3 H 4.577 0.006 2 162 18 18 GLY CA C 41.737 0.160 1 163 18 18 GLY N N 109.321 0.130 1 164 19 19 ASP H H 9.708 0.006 1 165 19 19 ASP HA H 5.071 0.006 1 166 19 19 ASP HB2 H 2.882 0.006 2 167 19 19 ASP HB3 H 2.968 0.006 2 168 19 19 ASP CA C 51.251 0.160 1 169 19 19 ASP CB C 37.872 0.160 1 170 19 19 ASP N N 128.121 0.130 1 171 20 20 THR H H 8.136 0.006 1 172 20 20 THR HA H 3.615 0.006 1 173 20 20 THR HB H 4.140 0.006 1 174 20 20 THR HG2 H 0.902 0.006 1 175 20 20 THR CA C 63.331 0.160 1 176 20 20 THR CB C 64.873 0.160 1 177 20 20 THR CG2 C 18.982 0.160 1 178 20 20 THR N N 111.610 0.130 1 179 21 21 ASP H H 8.566 0.006 1 180 21 21 ASP HA H 4.639 0.006 1 181 21 21 ASP HB2 H 2.722 0.006 2 182 21 21 ASP HB3 H 2.722 0.006 2 183 21 21 ASP CA C 52.945 0.160 1 184 21 21 ASP CB C 37.785 0.160 1 185 21 21 ASP N N 118.304 0.130 1 186 22 22 SER H H 8.076 0.006 1 187 22 22 SER HA H 4.384 0.006 1 188 22 22 SER HB2 H 3.779 0.006 2 189 22 22 SER HB3 H 3.837 0.006 2 190 22 22 SER CA C 57.170 0.160 1 191 22 22 SER CB C 61.441 0.160 1 192 22 22 SER N N 114.253 0.130 1 193 23 23 PHE H H 7.611 0.006 1 194 23 23 PHE HA H 5.010 0.006 1 195 23 23 PHE HB2 H 2.605 0.006 2 196 23 23 PHE HB3 H 2.605 0.006 2 197 23 23 PHE CA C 53.272 0.160 1 198 23 23 PHE CB C 42.021 0.160 1 199 23 23 PHE CD2 C 129.690 0.160 3 200 23 23 PHE N N 119.853 0.130 1 201 24 24 GLU H H 8.958 0.006 1 202 24 24 GLU HA H 4.571 0.006 1 203 24 24 GLU HB2 H 1.760 0.006 2 204 24 24 GLU HB3 H 1.828 0.006 2 205 24 24 GLU HG2 H 1.792 0.006 2 206 24 24 GLU CA C 52.642 0.160 1 207 24 24 GLU CB C 28.881 0.160 1 208 24 24 GLU N N 119.255 0.130 1 209 25 25 VAL H H 9.678 0.006 1 210 25 25 VAL HA H 4.859 0.006 1 211 25 25 VAL HB H 2.127 0.006 1 212 25 25 VAL HG1 H 0.849 0.006 2 213 25 25 VAL HG2 H 0.728 0.006 2 214 25 25 VAL CA C 58.548 0.160 1 215 25 25 VAL CB C 30.439 0.160 1 216 25 25 VAL CG1 C 19.205 0.160 2 217 25 25 VAL CG2 C 17.871 0.160 2 218 25 25 VAL N N 130.637 0.130 1 219 26 26 SER H H 8.883 0.006 1 220 26 26 SER HA H 5.289 0.006 1 221 26 26 SER HB2 H 3.603 0.006 2 222 26 26 SER HB3 H 3.508 0.006 2 223 26 26 SER CA C 54.088 0.160 1 224 26 26 SER CB C 62.476 0.160 1 225 26 26 SER N N 122.555 0.130 1 226 27 27 VAL H H 8.493 0.006 1 227 27 27 VAL HA H 5.269 0.006 1 228 27 27 VAL HB H 2.028 0.006 1 229 27 27 VAL HG1 H 0.763 0.006 1 230 27 27 VAL HG2 H 0.763 0.006 1 231 27 27 VAL CA C 56.005 0.160 1 232 27 27 VAL CB C 34.158 0.160 1 233 27 27 VAL CG1 C 19.320 0.160 2 234 27 27 VAL CG2 C 19.318 0.160 2 235 27 27 VAL N N 113.682 0.130 1 236 28 28 SER H H 8.709 0.006 1 237 28 28 SER HA H 5.410 0.006 1 238 28 28 SER HB2 H 3.596 0.006 2 239 28 28 SER HB3 H 3.723 0.006 2 240 28 28 SER CA C 54.633 0.160 1 241 28 28 SER CB C 62.095 0.160 1 242 28 28 SER N N 116.852 0.130 1 243 29 29 ILE H H 9.631 0.006 1 244 29 29 ILE HA H 5.224 0.006 1 245 29 29 ILE HB H 1.740 0.006 1 246 29 29 ILE HG12 H 0.968 0.006 2 247 29 29 ILE HG13 H 1.708 0.006 2 248 29 29 ILE HG2 H 0.833 0.006 1 249 29 29 ILE HD1 H 0.766 0.006 1 250 29 29 ILE CA C 57.247 0.160 1 251 29 29 ILE CB C 39.144 0.160 1 252 29 29 ILE CG1 C 26.313 0.160 1 253 29 29 ILE CG2 C 16.120 0.160 1 254 29 29 ILE CD1 C 11.252 0.160 1 255 29 29 ILE N N 128.765 0.130 1 256 30 30 GLY H H 8.095 0.006 1 257 30 30 GLY HA2 H 3.960 0.006 2 258 30 30 GLY HA3 H 4.428 0.006 2 259 30 30 GLY CA C 42.140 0.160 1 260 30 30 GLY N N 112.478 0.130 1 261 31 31 GLY H H 9.755 0.006 1 262 31 31 GLY HA2 H 3.633 0.006 2 263 31 31 GLY HA3 H 4.385 0.006 2 264 31 31 GLY CA C 43.201 0.160 1 265 31 31 GLY N N 108.502 0.130 1 266 32 32 ALA H H 7.338 0.006 1 267 32 32 ALA HA H 4.967 0.006 1 268 32 32 ALA HB H 0.925 0.006 1 269 32 32 ALA CA C 48.540 0.160 1 270 32 32 ALA CB C 21.078 0.160 1 271 32 32 ALA N N 122.020 0.130 1 272 33 33 ASP H H 8.945 0.006 1 273 33 33 ASP HA H 3.680 0.006 1 274 33 33 ASP HB2 H 2.300 0.006 2 275 33 33 ASP HB3 H 2.780 0.006 2 276 33 33 ASP CA C 49.520 0.160 1 277 33 33 ASP CB C 40.840 0.160 1 278 33 33 ASP N N 121.217 0.130 1 279 34 34 LYS H H 8.200 0.006 1 280 34 34 LYS HA H 4.017 0.006 1 281 34 34 LYS HB2 H 1.743 0.006 2 282 34 34 LYS HB3 H 1.856 0.006 2 283 34 34 LYS HG2 H 1.398 0.006 2 284 34 34 LYS HG3 H 1.398 0.006 2 285 34 34 LYS HD2 H 1.629 0.006 2 286 34 34 LYS HD3 H 1.629 0.006 2 287 34 34 LYS HE2 H 2.906 0.006 2 288 34 34 LYS CA C 56.700 0.160 1 289 34 34 LYS CB C 29.772 0.160 1 290 34 34 LYS CG C 22.194 0.160 1 291 34 34 LYS CD C 26.851 0.160 1 292 34 34 LYS CE C 39.565 0.160 1 293 34 34 LYS N N 117.693 0.130 1 294 35 35 GLY H H 8.653 0.006 1 295 35 35 GLY HA2 H 3.557 0.006 2 296 35 35 GLY HA3 H 4.187 0.006 2 297 35 35 GLY CA C 42.719 0.160 1 298 35 35 GLY N N 106.697 0.130 1 299 36 36 GLY H H 7.601 0.006 1 300 36 36 GLY HA2 H 3.590 0.006 2 301 36 36 GLY HA3 H 4.606 0.006 2 302 36 36 GLY CA C 41.099 0.160 1 303 36 36 GLY N N 110.824 0.130 1 304 37 37 PRO HA H 4.571 0.006 1 305 37 37 PRO HB2 H 1.856 0.006 2 306 37 37 PRO HB3 H 2.366 0.006 2 307 37 37 PRO HG2 H 2.104 0.006 2 308 37 37 PRO HG3 H 1.946 0.006 2 309 37 37 PRO HD2 H 3.631 0.006 2 310 37 37 PRO HD3 H 3.631 0.006 2 311 37 37 PRO CA C 60.012 0.160 1 312 37 37 PRO CB C 29.470 0.160 1 313 37 37 PRO CG C 25.208 0.160 1 314 37 37 PRO CD C 47.451 0.160 1 315 38 38 ALA H H 7.486 0.006 1 316 38 38 ALA HA H 4.127 0.006 1 317 38 38 ALA HB H 0.912 0.006 1 318 38 38 ALA CA C 48.117 0.160 1 319 38 38 ALA CB C 16.655 0.160 1 320 38 38 ALA N N 127.841 0.130 1 321 39 39 LYS H H 8.042 0.006 1 322 39 39 LYS HA H 4.115 0.006 1 323 39 39 LYS HB2 H 1.873 0.006 2 324 39 39 LYS HB3 H 1.500 0.006 2 325 39 39 LYS HG2 H 1.445 0.006 2 326 39 39 LYS HG3 H 1.671 0.006 2 327 39 39 LYS HD2 H 1.467 0.006 2 328 39 39 LYS HD3 H 1.244 0.006 2 329 39 39 LYS HE2 H 2.704 0.006 2 330 39 39 LYS HE3 H 2.782 0.006 2 331 39 39 LYS CA C 55.674 0.160 1 332 39 39 LYS CB C 31.223 0.160 1 333 39 39 LYS CG C 23.398 0.160 1 334 39 39 LYS CD C 26.731 0.160 1 335 39 39 LYS CE C 39.773 0.160 1 336 39 39 LYS N N 121.148 0.130 1 337 40 40 LEU H H 7.901 0.006 1 338 40 40 LEU HA H 5.122 0.006 1 339 40 40 LEU HB2 H 1.561 0.006 2 340 40 40 LEU HB3 H 0.726 0.006 2 341 40 40 LEU HG H 1.700 0.006 1 342 40 40 LEU HD1 H 0.461 0.006 2 343 40 40 LEU HD2 H 0.468 0.006 2 344 40 40 LEU CA C 50.156 0.160 1 345 40 40 LEU CB C 42.172 0.160 1 346 40 40 LEU CG C 23.843 0.160 1 347 40 40 LEU CD1 C 24.101 0.160 2 348 40 40 LEU CD2 C 20.380 0.160 2 349 40 40 LEU N N 118.817 0.130 1 350 41 41 TYR H H 9.109 0.006 1 351 41 41 TYR HA H 5.303 0.006 1 352 41 41 TYR HB2 H 2.828 0.006 2 353 41 41 TYR HB3 H 2.486 0.006 2 354 41 41 TYR HD1 H 6.853 0.006 3 355 41 41 TYR HD2 H 6.853 0.006 3 356 41 41 TYR HE1 H 6.619 0.006 3 357 41 41 TYR HE2 H 6.619 0.006 3 358 41 41 TYR CA C 53.394 0.160 1 359 41 41 TYR CB C 39.419 0.160 1 360 41 41 TYR CD1 C 130.786 0.160 3 361 41 41 TYR CD2 C 130.785 0.160 3 362 41 41 TYR CE1 C 114.770 0.160 3 363 41 41 TYR CE2 C 114.769 0.160 3 364 41 41 TYR N N 117.843 0.130 1 365 42 42 ASN H H 8.239 0.006 1 366 42 42 ASN HA H 4.984 0.006 1 367 42 42 ASN HB2 H 3.635 0.006 2 368 42 42 ASN HB3 H 2.806 0.006 2 369 42 42 ASN HD21 H 7.948 0.006 2 370 42 42 ASN HD22 H 7.765 0.006 2 371 42 42 ASN CA C 48.001 0.160 1 372 42 42 ASN CB C 36.514 0.160 1 373 42 42 ASN N N 117.689 0.130 1 374 42 42 ASN ND2 N 113.755 0.130 1 375 43 43 ASP H H 8.650 0.006 1 376 43 43 ASP HA H 4.170 0.006 1 377 43 43 ASP HB2 H 2.594 0.006 2 378 43 43 ASP HB3 H 2.702 0.006 2 379 43 43 ASP CA C 53.123 0.160 1 380 43 43 ASP CB C 37.355 0.160 1 381 43 43 ASP N N 116.760 0.130 1 382 44 44 LYS H H 7.505 0.006 1 383 44 44 LYS HA H 4.359 0.006 1 384 44 44 LYS HB2 H 1.984 0.006 2 385 44 44 LYS HB3 H 1.627 0.006 2 386 44 44 LYS HG2 H 1.309 0.006 2 387 44 44 LYS HG3 H 1.386 0.006 2 388 44 44 LYS HD2 H 1.565 0.006 2 389 44 44 LYS HD3 H 1.565 0.006 2 390 44 44 LYS HE2 H 2.908 0.006 2 391 44 44 LYS HE3 H 2.954 0.006 2 392 44 44 LYS CA C 52.676 0.160 1 393 44 44 LYS CB C 30.170 0.160 1 394 44 44 LYS CG C 22.270 0.160 1 395 44 44 LYS CD C 26.451 0.160 1 396 44 44 LYS CE C 39.635 0.160 1 397 44 44 LYS N N 118.108 0.130 1 398 45 45 GLY H H 8.117 0.006 1 399 45 45 GLY HA2 H 3.605 0.006 2 400 45 45 GLY HA3 H 4.080 0.006 2 401 45 45 GLY CA C 42.988 0.160 1 402 45 45 GLY N N 108.163 0.130 1 403 46 46 GLU H H 7.884 0.006 1 404 46 46 GLU HA H 4.345 0.006 1 405 46 46 GLU HB2 H 1.967 0.006 2 406 46 46 GLU HB3 H 1.853 0.006 2 407 46 46 GLU HG2 H 2.128 0.006 2 408 46 46 GLU CA C 52.409 0.160 1 409 46 46 GLU CB C 27.408 0.160 1 410 46 46 GLU CG C 33.733 0.160 1 411 46 46 GLU N N 120.173 0.130 1 412 47 47 TYR H H 8.710 0.006 1 413 47 47 TYR HA H 4.351 0.006 1 414 47 47 TYR HB2 H 2.747 0.006 2 415 47 47 TYR HB3 H 3.078 0.006 2 416 47 47 TYR HD1 H 6.820 0.006 3 417 47 47 TYR HD2 H 6.820 0.006 3 418 47 47 TYR HE1 H 6.618 0.006 3 419 47 47 TYR HE2 H 6.618 0.006 3 420 47 47 TYR CA C 54.317 0.160 1 421 47 47 TYR CB C 35.858 0.160 1 422 47 47 TYR CD1 C 130.448 0.160 3 423 47 47 TYR CD2 C 130.448 0.160 3 424 47 47 TYR CE1 C 114.769 0.160 3 425 47 47 TYR CE2 C 114.770 0.160 3 426 47 47 TYR N N 123.803 0.130 1 427 48 48 ILE H H 8.416 0.006 1 428 48 48 ILE HA H 4.173 0.006 1 429 48 48 ILE HB H 1.827 0.006 1 430 48 48 ILE HG12 H 0.488 0.006 1 431 48 48 ILE HG13 H 0.488 0.006 1 432 48 48 ILE HG2 H 0.693 0.006 1 433 48 48 ILE HD1 H 0.238 0.006 1 434 48 48 ILE CA C 58.314 0.160 1 435 48 48 ILE CB C 36.129 0.160 1 436 48 48 ILE CG1 C 23.447 0.160 1 437 48 48 ILE CG2 C 15.313 0.160 1 438 48 48 ILE CD1 C 11.405 0.160 1 439 48 48 ILE N N 123.458 0.130 1 440 49 49 GLY H H 5.472 0.006 1 441 49 49 GLY HA2 H 4.413 0.006 2 442 49 49 GLY HA3 H 3.168 0.006 2 443 49 49 GLY CA C 41.367 0.160 1 444 49 49 GLY N N 107.257 0.130 1 445 50 50 ASP H H 8.234 0.006 1 446 50 50 ASP HA H 5.043 0.006 1 447 50 50 ASP HB2 H 2.522 0.006 2 448 50 50 ASP HB3 H 2.522 0.006 2 449 50 50 ASP CA C 50.588 0.160 1 450 50 50 ASP CB C 37.448 0.160 1 451 50 50 ASP N N 116.887 0.130 1 452 51 51 SER H H 7.689 0.006 1 453 51 51 SER HA H 4.439 0.006 1 454 51 51 SER HB2 H 3.779 0.006 2 455 51 51 SER HB3 H 3.837 0.006 2 456 51 51 SER CA C 55.489 0.160 1 457 51 51 SER CB C 61.559 0.160 1 458 51 51 SER N N 112.664 0.130 1 459 52 52 TYR H H 8.231 0.006 1 460 52 52 TYR HA H 4.732 0.006 1 461 52 52 TYR HB2 H 2.535 0.006 2 462 52 52 TYR HB3 H 2.575 0.006 2 463 52 52 TYR HD1 H 6.808 0.006 3 464 52 52 TYR HD2 H 6.808 0.006 3 465 52 52 TYR HE1 H 6.505 0.006 3 466 52 52 TYR HE2 H 6.538 0.006 3 467 52 52 TYR CA C 55.168 0.160 1 468 52 52 TYR CB C 38.599 0.160 1 469 52 52 TYR CD1 C 129.728 0.160 3 470 52 52 TYR CD2 C 129.730 0.160 3 471 52 52 TYR CE1 C 115.289 0.160 3 472 52 52 TYR CE2 C 115.290 0.160 3 473 52 52 TYR N N 122.672 0.130 1 474 53 53 SER H H 8.008 0.006 1 475 53 53 SER HA H 5.429 0.006 1 476 53 53 SER HB2 H 3.562 0.006 2 477 53 53 SER HB3 H 3.562 0.006 2 478 53 53 SER CA C 53.508 0.160 1 479 53 53 SER CB C 61.674 0.160 1 480 53 53 SER N N 123.803 0.130 1 481 54 54 ALA H H 8.089 0.006 1 482 54 54 ALA HA H 4.289 0.006 1 483 54 54 ALA HB H 1.002 0.006 1 484 54 54 ALA CA C 49.097 0.160 1 485 54 54 ALA CB C 20.259 0.160 1 486 54 54 ALA N N 125.516 0.130 1 487 55 55 GLN H H 8.100 0.006 1 488 55 55 GLN HA H 4.975 0.006 1 489 55 55 GLN HB2 H 1.879 0.006 2 490 55 55 GLN HB3 H 1.747 0.006 2 491 55 55 GLN HG2 H 2.321 0.006 2 492 55 55 GLN HG3 H 2.062 0.006 2 493 55 55 GLN HE21 H 6.789 0.006 2 494 55 55 GLN HE22 H 7.711 0.006 2 495 55 55 GLN CA C 52.306 0.160 1 496 55 55 GLN CB C 26.138 0.160 1 497 55 55 GLN CG C 31.397 0.160 1 498 55 55 GLN N N 118.838 0.130 1 499 55 55 GLN NE2 N 111.128 0.130 1 500 56 56 ILE H H 8.910 0.006 1 501 56 56 ILE HA H 4.246 0.006 1 502 56 56 ILE HB H 1.813 0.006 1 503 56 56 ILE HG12 H 1.402 0.006 2 504 56 56 ILE HG13 H 1.293 0.006 2 505 56 56 ILE HG2 H 0.879 0.006 1 506 56 56 ILE HD1 H 0.725 0.006 1 507 56 56 ILE CA C 57.529 0.160 1 508 56 56 ILE CB C 34.915 0.160 1 509 56 56 ILE CG1 C 24.263 0.160 1 510 56 56 ILE CG2 C 15.278 0.160 1 511 56 56 ILE CD1 C 10.018 0.160 1 512 56 56 ILE N N 124.748 0.130 1 513 57 57 ARG H H 8.979 0.006 1 514 57 57 ARG HA H 4.777 0.006 1 515 57 57 ARG HB2 H 2.082 0.006 2 516 57 57 ARG HB3 H 1.607 0.006 2 517 57 57 ARG HG2 H 1.534 0.006 2 518 57 57 ARG HG3 H 1.534 0.006 2 519 57 57 ARG HD2 H 3.135 0.006 2 520 57 57 ARG HD3 H 3.135 0.006 2 521 57 57 ARG CA C 52.455 0.160 1 522 57 57 ARG CB C 28.839 0.160 1 523 57 57 ARG CG C 25.052 0.160 1 524 57 57 ARG CD C 40.746 0.160 1 525 57 57 ARG N N 127.183 0.130 1 526 58 58 THR H H 7.150 0.006 1 527 58 58 THR HA H 4.529 0.006 1 528 58 58 THR HB H 4.559 0.006 1 529 58 58 THR HG2 H 1.200 0.006 1 530 58 58 THR CA C 57.124 0.160 1 531 58 58 THR CB C 68.143 0.160 1 532 58 58 THR CG2 C 19.406 0.160 1 533 58 58 THR N N 109.995 0.130 1 534 59 59 ALA H H 8.531 0.006 1 535 59 59 ALA HA H 4.167 0.006 1 536 59 59 ALA HB H 1.537 0.006 1 537 59 59 ALA CA C 52.603 0.160 1 538 59 59 ALA CB C 16.910 0.160 1 539 59 59 ALA N N 123.143 0.130 1 540 60 60 THR H H 7.521 0.006 1 541 60 60 THR HA H 5.471 0.006 1 542 60 60 THR HB H 3.952 0.006 1 543 60 60 THR HG2 H 1.081 0.006 1 544 60 60 THR CA C 56.904 0.160 1 545 60 60 THR CB C 69.111 0.160 1 546 60 60 THR CG2 C 18.695 0.160 1 547 60 60 THR N N 105.988 0.130 1 548 61 61 MET H H 8.758 0.006 1 549 61 61 MET HA H 4.641 0.006 1 550 61 61 MET HB2 H 1.861 0.006 2 551 61 61 MET HB3 H 2.022 0.006 2 552 61 61 MET HG2 H 2.452 0.006 2 553 61 61 MET HG3 H 2.401 0.006 2 554 61 61 MET HE H 1.621 0.006 1 555 61 61 MET CA C 52.883 0.160 1 556 61 61 MET CB C 32.345 0.160 1 557 61 61 MET CG C 29.349 0.160 1 558 61 61 MET CE C 14.663 0.160 1 559 61 61 MET N N 124.706 0.130 1 560 62 62 SER H H 8.164 0.006 1 561 62 62 SER HA H 5.551 0.006 1 562 62 62 SER HB2 H 3.623 0.006 2 563 62 62 SER HB3 H 3.687 0.006 2 564 62 62 SER CA C 54.255 0.160 1 565 62 62 SER CB C 64.130 0.160 1 566 62 62 SER N N 117.004 0.130 1 567 63 63 CYS H H 8.537 0.006 1 568 63 63 CYS HA H 5.075 0.006 1 569 63 63 CYS HB2 H 2.440 0.006 2 570 63 63 CYS HB3 H 2.477 0.006 2 571 63 63 CYS CA C 54.676 0.160 1 572 63 63 CYS CB C 28.679 0.160 1 573 63 63 CYS N N 120.270 0.130 1 574 64 64 CYS H H 9.307 0.006 1 575 64 64 CYS HA H 5.918 0.006 1 576 64 64 CYS HB2 H 3.164 0.006 2 577 64 64 CYS HB3 H 2.599 0.006 2 578 64 64 CYS CA C 53.204 0.160 1 579 64 64 CYS CB C 30.216 0.160 1 580 64 64 CYS N N 120.868 0.130 1 581 65 65 THR H H 8.447 0.006 1 582 65 65 THR HA H 5.426 0.006 1 583 65 65 THR HB H 4.868 0.006 1 584 65 65 THR HG2 H 1.057 0.006 1 585 65 65 THR CA C 58.465 0.160 1 586 65 65 THR CB C 69.665 0.160 1 587 65 65 THR CG2 C 17.873 0.160 1 588 65 65 THR N N 109.830 0.130 1 589 66 66 ASN H H 9.300 0.006 1 590 66 66 ASN HA H 4.656 0.006 1 591 66 66 ASN HB2 H 3.079 0.006 2 592 66 66 ASN HB3 H 2.816 0.006 2 593 66 66 ASN HD21 H 7.642 0.006 2 594 66 66 ASN HD22 H 7.168 0.006 2 595 66 66 ASN CA C 49.879 0.160 1 596 66 66 ASN CB C 36.267 0.160 1 597 66 66 ASN N N 114.459 0.130 1 598 66 66 ASN ND2 N 112.832 0.130 1 599 67 67 GLY H H 8.237 0.006 1 600 67 67 GLY HA2 H 3.813 0.006 2 601 67 67 GLY HA3 H 3.584 0.006 2 602 67 67 GLY CA C 43.796 0.160 1 603 67 67 GLY N N 103.647 0.130 1 604 69 69 ALA H H 7.677 0.006 1 605 69 69 ALA HA H 4.244 0.006 1 606 69 69 ALA HB H 1.399 0.006 1 607 69 69 ALA CA C 49.758 0.160 1 608 69 69 ALA CB C 17.376 0.160 1 609 69 69 ALA N N 121.911 0.130 1 610 70 70 PHE H H 8.549 0.006 1 611 70 70 PHE HA H 4.965 0.006 1 612 70 70 PHE HB2 H 3.028 0.006 2 613 70 70 PHE HB3 H 2.738 0.006 2 614 70 70 PHE HD1 H 6.874 0.006 3 615 70 70 PHE HD2 H 6.874 0.006 3 616 70 70 PHE HE1 H 7.086 0.006 3 617 70 70 PHE HE2 H 7.086 0.006 3 618 70 70 PHE CA C 53.129 0.160 1 619 70 70 PHE CB C 37.917 0.160 1 620 70 70 PHE CD1 C 127.742 0.160 3 621 70 70 PHE CE1 C 128.525 0.160 3 622 70 70 PHE CE2 C 128.257 0.160 3 623 70 70 PHE N N 114.118 0.130 1 624 71 71 PHE H H 6.617 0.006 1 625 71 71 PHE HA H 4.247 0.006 1 626 71 71 PHE HB2 H 3.212 0.006 2 627 71 71 PHE HB3 H 2.817 0.006 2 628 71 71 PHE HD1 H 6.775 0.006 3 629 71 71 PHE HD2 H 6.775 0.006 3 630 71 71 PHE HE1 H 7.187 0.006 3 631 71 71 PHE HE2 H 7.187 0.006 3 632 71 71 PHE CA C 54.475 0.160 1 633 71 71 PHE CB C 38.123 0.160 1 634 71 71 PHE CD1 C 129.115 0.160 3 635 71 71 PHE CD2 C 129.120 0.160 3 636 71 71 PHE CE1 C 128.900 0.160 3 637 71 71 PHE CE2 C 128.900 0.160 3 638 71 71 PHE N N 110.252 0.130 1 639 72 72 MET H H 8.162 0.006 1 640 72 72 MET HA H 4.800 0.006 1 641 72 72 MET HB2 H 1.851 0.006 2 642 72 72 MET HB3 H 1.851 0.006 2 643 72 72 MET HG2 H 2.111 0.006 2 644 72 72 MET HG3 H 2.224 0.006 2 645 72 72 MET HE H 1.722 0.006 1 646 72 72 MET CA C 53.108 0.160 1 647 72 72 MET CB C 35.826 0.160 1 648 72 72 MET CG C 30.321 0.160 1 649 72 72 MET CE C 15.983 0.160 1 650 72 72 MET N N 118.637 0.130 1 651 73 73 THR H H 9.220 0.006 1 652 73 73 THR HA H 5.018 0.006 1 653 73 73 THR HB H 3.991 0.006 1 654 73 73 THR HG2 H 1.098 0.006 1 655 73 73 THR CA C 58.316 0.160 1 656 73 73 THR CB C 69.118 0.160 1 657 73 73 THR CG2 C 18.722 0.160 1 658 73 73 THR N N 117.278 0.130 1 659 74 74 CYS H H 8.958 0.006 1 660 74 74 CYS HA H 5.076 0.006 1 661 74 74 CYS HB2 H 2.934 0.006 2 662 74 74 CYS HB3 H 2.456 0.006 2 663 74 74 CYS CA C 54.219 0.160 1 664 74 74 CYS CB C 27.012 0.160 1 665 74 74 CYS N N 124.101 0.130 1 666 75 75 ALA H H 8.834 0.006 1 667 75 75 ALA HA H 4.975 0.006 1 668 75 75 ALA HB H 1.319 0.006 1 669 75 75 ALA CA C 47.826 0.160 1 670 75 75 ALA CB C 18.111 0.160 1 671 75 75 ALA N N 132.901 0.130 1 672 76 76 GLY H H 8.265 0.006 1 673 76 76 GLY HA2 H 2.315 0.006 2 674 76 76 GLY HA3 H 2.315 0.006 2 675 76 76 GLY CA C 41.784 0.160 1 676 76 76 GLY N N 110.691 0.130 1 677 77 77 SER H H 8.723 0.006 1 678 77 77 SER HA H 4.980 0.006 1 679 77 77 SER HB2 H 3.533 0.006 2 680 77 77 SER HB3 H 3.497 0.006 2 681 77 77 SER CA C 54.022 0.160 1 682 77 77 SER CB C 62.987 0.160 1 683 77 77 SER N N 115.145 0.130 1 684 78 78 VAL H H 8.963 0.006 1 685 78 78 VAL HA H 4.634 0.006 1 686 78 78 VAL HB H 1.284 0.006 1 687 78 78 VAL HG1 H 0.630 0.006 2 688 78 78 VAL HG2 H 0.226 0.006 2 689 78 78 VAL CA C 58.437 0.160 1 690 78 78 VAL CB C 32.177 0.160 1 691 78 78 VAL CG1 C 18.237 0.160 2 692 78 78 VAL CG2 C 18.826 0.160 2 693 78 78 VAL N N 124.775 0.130 1 694 79 79 SER H H 8.661 0.006 1 695 79 79 SER HA H 5.619 0.006 1 696 79 79 SER HB2 H 3.710 0.006 2 697 79 79 SER HB3 H 3.797 0.006 2 698 79 79 SER CA C 53.011 0.160 1 699 79 79 SER CB C 64.197 0.160 1 700 79 79 SER N N 118.951 0.130 1 701 80 80 SER H H 8.563 0.006 1 702 80 80 SER HA H 4.439 0.006 1 703 80 80 SER HB2 H 3.410 0.006 2 704 80 80 SER HB3 H 3.005 0.006 2 705 80 80 SER CA C 56.198 0.160 1 706 80 80 SER CB C 63.490 0.160 1 707 80 80 SER N N 114.750 0.130 1 708 81 81 ILE H H 8.366 0.006 1 709 81 81 ILE HA H 4.576 0.006 1 710 81 81 ILE HB H 2.082 0.006 1 711 81 81 ILE HG12 H 1.061 0.006 2 712 81 81 ILE HG13 H 0.903 0.006 2 713 81 81 ILE HG2 H 0.842 0.006 1 714 81 81 ILE HD1 H 0.725 0.006 1 715 81 81 ILE CA C 57.951 0.160 1 716 81 81 ILE CB C 36.011 0.160 1 717 81 81 ILE CG1 C 24.013 0.160 1 718 81 81 ILE CG2 C 16.084 0.160 1 719 81 81 ILE CD1 C 11.806 0.160 1 720 81 81 ILE N N 120.003 0.130 1 721 82 82 SER H H 8.204 0.006 1 722 82 82 SER HA H 4.158 0.006 1 723 82 82 SER HB2 H 3.716 0.006 2 724 82 82 SER HB3 H 3.566 0.006 2 725 82 82 SER CA C 56.910 0.160 1 726 82 82 SER CB C 62.055 0.160 1 727 82 82 SER N N 119.139 0.130 1 728 83 83 GLU H H 8.381 0.006 1 729 83 83 GLU HA H 4.133 0.006 1 730 83 83 GLU HB2 H 1.957 0.006 2 731 83 83 GLU HB3 H 2.018 0.006 2 732 83 83 GLU HG2 H 2.167 0.006 2 733 83 83 GLU HG3 H 2.167 0.006 2 734 83 83 GLU CA C 53.267 0.160 1 735 83 83 GLU CB C 27.763 0.160 1 736 83 83 GLU CG C 33.201 0.160 1 737 83 83 GLU N N 118.350 0.130 1 738 84 84 ALA H H 8.482 0.006 1 739 84 84 ALA HA H 3.542 0.006 1 740 84 84 ALA HB H 1.138 0.006 1 741 84 84 ALA CA C 50.621 0.160 1 742 84 84 ALA CB C 16.540 0.160 1 743 84 84 ALA N N 121.665 0.130 1 744 85 85 GLY H H 8.078 0.006 1 745 85 85 GLY HA2 H 3.493 0.006 2 746 85 85 GLY HA3 H 4.209 0.006 2 747 85 85 GLY CA C 42.955 0.160 1 748 85 85 GLY N N 108.356 0.130 1 749 86 86 LYS H H 8.225 0.006 1 750 86 86 LYS HA H 4.638 0.006 1 751 86 86 LYS HB2 H 2.060 0.006 2 752 86 86 LYS HB3 H 1.701 0.006 2 753 86 86 LYS HG2 H 1.311 0.006 2 754 86 86 LYS HG3 H 1.311 0.006 2 755 86 86 LYS HD2 H 1.533 0.006 2 756 86 86 LYS HD3 H 1.350 0.006 2 757 86 86 LYS CA C 51.073 0.160 1 758 86 86 LYS CB C 29.750 0.160 1 759 86 86 LYS CG C 21.417 0.160 1 760 86 86 LYS CD C 25.392 0.160 1 761 86 86 LYS N N 121.491 0.130 1 762 87 87 ARG H H 9.979 0.006 1 763 87 87 ARG HA H 5.673 0.006 1 764 87 87 ARG HB2 H 1.736 0.006 2 765 87 87 ARG HB3 H 1.647 0.006 2 766 87 87 ARG HG2 H 1.404 0.006 2 767 87 87 ARG HG3 H 1.527 0.006 2 768 87 87 ARG HD2 H 3.109 0.006 2 769 87 87 ARG HD3 H 3.109 0.006 2 770 87 87 ARG CA C 52.139 0.160 1 771 87 87 ARG CB C 32.163 0.160 1 772 87 87 ARG CG C 25.113 0.160 1 773 87 87 ARG CD C 40.959 0.160 1 774 87 87 ARG N N 121.874 0.130 1 775 88 88 LEU H H 8.756 0.006 1 776 88 88 LEU HA H 4.562 0.006 1 777 88 88 LEU HB2 H 0.639 0.006 2 778 88 88 LEU HB3 H -0.457 0.006 2 779 88 88 LEU HD1 H 0.585 0.006 2 780 88 88 LEU HD2 H 0.177 0.006 2 781 88 88 LEU CA C 50.284 0.160 1 782 88 88 LEU CB C 42.309 0.160 1 783 88 88 LEU CD1 C 20.636 0.160 2 784 88 88 LEU CD2 C 24.167 0.160 2 785 88 88 LEU N N 125.264 0.130 1 786 89 89 HIS H H 8.910 0.006 1 787 89 89 HIS HA H 5.188 0.006 1 788 89 89 HIS HB2 H 2.824 0.006 2 789 89 89 HIS HB3 H 3.160 0.006 2 790 89 89 HIS HD2 H 6.884 0.006 1 791 89 89 HIS HE1 H 8.273 0.006 1 792 89 89 HIS CA C 51.389 0.160 1 793 89 89 HIS CB C 27.731 0.160 1 794 89 89 HIS CD2 C 116.826 0.160 1 795 89 89 HIS CE1 C 133.080 0.160 1 796 89 89 HIS N N 125.453 0.130 1 797 90 90 ILE H H 8.689 0.006 1 798 90 90 ILE HA H 5.020 0.006 1 799 90 90 ILE HB H 1.355 0.006 1 800 90 90 ILE HG12 H 1.231 0.006 2 801 90 90 ILE HG13 H 0.869 0.006 2 802 90 90 ILE HG2 H 0.405 0.006 1 803 90 90 ILE HD1 H 0.471 0.006 1 804 90 90 ILE CA C 55.642 0.160 1 805 90 90 ILE CB C 38.696 0.160 1 806 90 90 ILE CG1 C 24.977 0.160 1 807 90 90 ILE CG2 C 14.218 0.160 1 808 90 90 ILE CD1 C 10.675 0.160 1 809 90 90 ILE N N 126.486 0.130 1 810 91 91 THR H H 8.636 0.006 1 811 91 91 THR HA H 5.017 0.006 1 812 91 91 THR HB H 3.766 0.006 1 813 91 91 THR HG2 H 1.036 0.006 1 814 91 91 THR CA C 58.555 0.160 1 815 91 91 THR CB C 68.702 0.160 1 816 91 91 THR CG2 C 19.509 0.160 1 817 91 91 THR N N 123.200 0.130 1 818 92 92 VAL H H 9.162 0.006 1 819 92 92 VAL HA H 5.018 0.006 1 820 92 92 VAL HB H 1.809 0.006 1 821 92 92 VAL HG1 H 0.450 0.006 2 822 92 92 VAL HG2 H 0.499 0.006 2 823 92 92 VAL CA C 57.969 0.160 1 824 92 92 VAL CB C 31.323 0.160 1 825 92 92 VAL CG1 C 23.260 0.160 2 826 92 92 VAL CG2 C 18.189 0.160 2 827 92 92 VAL N N 127.071 0.130 1 828 93 93 ILE H H 9.313 0.006 1 829 93 93 ILE HA H 4.461 0.006 1 830 93 93 ILE HB H 1.458 0.006 1 831 93 93 ILE HG12 H 0.486 0.006 2 832 93 93 ILE HG13 H 1.334 0.006 2 833 93 93 ILE HG2 H 0.365 0.006 1 834 93 93 ILE HD1 H 0.710 0.006 1 835 93 93 ILE CA C 57.972 0.160 1 836 93 93 ILE CB C 38.929 0.160 1 837 93 93 ILE CG1 C 25.962 0.160 1 838 93 93 ILE CG2 C 16.570 0.160 1 839 93 93 ILE CD1 C 11.679 0.160 1 840 93 93 ILE N N 127.095 0.130 1 841 94 94 GLY H H 8.577 0.006 1 842 94 94 GLY HA2 H 5.321 0.006 2 843 94 94 GLY HA3 H 2.884 0.006 2 844 94 94 GLY CA C 41.781 0.160 1 845 94 94 GLY N N 111.893 0.130 1 846 95 95 TYR H H 9.640 0.006 1 847 95 95 TYR HA H 5.399 0.006 1 848 95 95 TYR HB2 H 2.773 0.006 2 849 95 95 TYR HB3 H 2.534 0.006 2 850 95 95 TYR HD1 H 6.563 0.006 3 851 95 95 TYR HD2 H 6.563 0.006 3 852 95 95 TYR HE1 H 6.563 0.006 3 853 95 95 TYR HE2 H 6.563 0.006 3 854 95 95 TYR CA C 54.052 0.160 1 855 95 95 TYR CB C 41.285 0.160 1 856 95 95 TYR CD1 C 130.007 0.160 3 857 95 95 TYR CD2 C 130.010 0.160 3 858 95 95 TYR CE1 C 115.663 0.160 3 859 95 95 TYR CE2 C 115.660 0.160 3 860 95 95 TYR N N 123.099 0.130 1 861 96 96 ILE H H 8.270 0.006 1 862 96 96 ILE HA H 4.208 0.006 1 863 96 96 ILE HB H 1.261 0.006 1 864 96 96 ILE HG12 H 1.254 0.006 2 865 96 96 ILE HG13 H -0.239 0.006 2 866 96 96 ILE HG2 H 0.278 0.006 1 867 96 96 ILE HD1 H 0.795 0.006 1 868 96 96 ILE CA C 58.977 0.160 1 869 96 96 ILE CB C 37.245 0.160 1 870 96 96 ILE CG1 C 23.753 0.160 1 871 96 96 ILE CG2 C 14.161 0.160 1 872 96 96 ILE CD1 C 12.185 0.160 1 873 96 96 ILE N N 116.705 0.130 1 874 97 97 ASP H H 9.849 0.006 1 875 97 97 ASP HA H 4.165 0.006 1 876 97 97 ASP HB2 H 2.776 0.006 2 877 97 97 ASP HB3 H 2.776 0.006 2 878 97 97 ASP CA C 53.736 0.160 1 879 97 97 ASP CB C 36.870 0.160 1 880 97 97 ASP N N 130.442 0.130 1 881 98 98 ASP H H 8.355 0.006 1 882 98 98 ASP HA H 4.694 0.006 1 883 98 98 ASP HB2 H 2.904 0.006 2 884 98 98 ASP HB3 H 2.735 0.006 2 885 98 98 ASP CB C 36.266 0.160 1 886 98 98 ASP N N 114.957 0.130 1 887 99 99 LYS H H 8.049 0.006 1 888 99 99 LYS HA H 4.590 0.006 1 889 99 99 LYS HB2 H 1.782 0.006 2 890 99 99 LYS HB3 H 1.835 0.006 2 891 99 99 LYS HG2 H 1.406 0.006 2 892 99 99 LYS HG3 H 1.293 0.006 2 893 99 99 LYS HD2 H 1.631 0.006 2 894 99 99 LYS HD3 H 1.631 0.006 2 895 99 99 LYS HE2 H 2.955 0.006 2 896 99 99 LYS HE3 H 2.955 0.006 2 897 99 99 LYS CA C 52.354 0.160 1 898 99 99 LYS CB C 30.958 0.160 1 899 99 99 LYS CG C 22.181 0.160 1 900 99 99 LYS CD C 26.576 0.160 1 901 99 99 LYS CE C 39.756 0.160 1 902 99 99 LYS N N 121.680 0.130 1 903 100 100 GLU H H 8.839 0.006 1 904 100 100 GLU HA H 3.804 0.006 1 905 100 100 GLU HB2 H 1.649 0.006 2 906 100 100 GLU HB3 H 1.772 0.006 2 907 100 100 GLU HG2 H 1.864 0.006 2 908 100 100 GLU HG3 H 1.656 0.006 2 909 100 100 GLU CA C 54.562 0.160 1 910 100 100 GLU CB C 26.808 0.160 1 911 100 100 GLU CG C 33.360 0.160 1 912 100 100 GLU N N 127.574 0.130 1 913 101 101 VAL H H 8.997 0.006 1 914 101 101 VAL HA H 4.534 0.006 1 915 101 101 VAL HB H 2.246 0.006 1 916 101 101 VAL HG1 H 0.680 0.006 2 917 101 101 VAL HG2 H 0.901 0.006 2 918 101 101 VAL CA C 58.379 0.160 1 919 101 101 VAL CB C 31.223 0.160 1 920 101 101 VAL CG1 C 16.145 0.160 2 921 101 101 VAL CG2 C 18.640 0.160 2 922 101 101 VAL N N 120.606 0.130 1 923 102 102 ASN H H 7.598 0.006 1 924 102 102 ASN HA H 4.782 0.006 1 925 102 102 ASN HB2 H 2.760 0.006 2 926 102 102 ASN HB3 H 2.362 0.006 2 927 102 102 ASN HD21 H 6.690 0.006 2 928 102 102 ASN HD22 H 7.564 0.006 2 929 102 102 ASN CA C 50.154 0.160 1 930 102 102 ASN CB C 38.848 0.160 1 931 102 102 ASN N N 118.568 0.130 1 932 102 102 ASN ND2 N 110.650 0.130 1 933 103 103 ARG H H 8.155 0.006 1 934 103 103 ARG HA H 5.051 0.006 1 935 103 103 ARG HB2 H 1.929 0.006 2 936 103 103 ARG HB3 H 1.531 0.006 2 937 103 103 ARG CA C 52.900 0.160 1 938 103 103 ARG CB C 31.710 0.160 1 939 103 103 ARG CG C 25.168 0.160 1 940 103 103 ARG N N 120.366 0.130 1 941 104 104 LEU H H 9.271 0.006 1 942 104 104 LEU HA H 4.553 0.006 1 943 104 104 LEU HB2 H 1.350 0.006 2 944 104 104 LEU HB3 H 1.350 0.006 2 945 104 104 LEU HG H 1.130 0.006 1 946 104 104 LEU HD1 H 0.858 0.006 2 947 104 104 LEU HD2 H 0.818 0.006 2 948 104 104 LEU CA C 51.272 0.160 1 949 104 104 LEU CB C 43.549 0.160 1 950 104 104 LEU CG C 24.966 0.160 1 951 104 104 LEU CD1 C 20.243 0.160 2 952 104 104 LEU CD2 C 22.029 0.160 2 953 104 104 LEU N N 128.859 0.130 1 954 105 105 GLU H H 8.346 0.006 1 955 105 105 GLU HA H 5.179 0.006 1 956 105 105 GLU HB2 H 1.779 0.006 2 957 105 105 GLU HB3 H 1.726 0.006 2 958 105 105 GLU HG2 H 2.132 0.006 2 959 105 105 GLU HG3 H 2.206 0.006 2 960 105 105 GLU CA C 51.966 0.160 1 961 105 105 GLU CB C 29.358 0.160 1 962 105 105 GLU CG C 32.843 0.160 1 963 105 105 GLU N N 125.663 0.130 1 964 106 106 LYS H H 8.526 0.006 1 965 106 106 LYS HA H 4.281 0.006 1 966 106 106 LYS HB2 H 1.149 0.006 2 967 106 106 LYS HB3 H 0.976 0.006 2 968 106 106 LYS HG2 H 0.958 0.006 2 969 106 106 LYS HG3 H 0.958 0.006 2 970 106 106 LYS HE2 H 2.771 0.006 2 971 106 106 LYS HE3 H 2.771 0.006 2 972 106 106 LYS CA C 51.118 0.160 1 973 106 106 LYS CB C 34.761 0.160 1 974 106 106 LYS CG C 21.719 0.160 1 975 106 106 LYS CD C 25.870 0.160 1 976 106 106 LYS CE C 39.745 0.160 1 977 106 106 LYS N N 123.659 0.130 1 978 107 107 GLU H H 7.773 0.006 1 979 107 107 GLU HA H 4.949 0.006 1 980 107 107 GLU HB2 H 1.770 0.006 2 981 107 107 GLU HB3 H 1.623 0.006 2 982 107 107 GLU HG2 H 1.912 0.006 2 983 107 107 GLU HG3 H 1.912 0.006 2 984 107 107 GLU CA C 51.404 0.160 1 985 107 107 GLU CB C 29.906 0.160 1 986 107 107 GLU CG C 33.695 0.160 1 987 107 107 GLU N N 121.917 0.130 1 988 108 108 TYR H H 9.031 0.006 1 989 108 108 TYR HA H 4.720 0.006 1 990 108 108 TYR HB2 H 2.802 0.006 2 991 108 108 TYR HB3 H 2.347 0.006 2 992 108 108 TYR HD1 H 6.735 0.006 3 993 108 108 TYR HD2 H 6.735 0.006 3 994 108 108 TYR HE1 H 6.326 0.006 3 995 108 108 TYR HE2 H 6.326 0.006 3 996 108 108 TYR CA C 54.188 0.160 1 997 108 108 TYR CB C 39.101 0.160 1 998 108 108 TYR CD1 C 129.950 0.160 3 999 108 108 TYR CD2 C 129.948 0.160 3 1000 108 108 TYR CE1 C 114.860 0.160 3 1001 108 108 TYR CE2 C 114.864 0.160 3 1002 108 108 TYR N N 124.981 0.130 1 1003 109 109 ILE H H 8.475 0.006 1 1004 109 109 ILE HA H 5.471 0.006 1 1005 109 109 ILE HB H 1.650 0.006 1 1006 109 109 ILE HG12 H 0.977 0.006 2 1007 109 109 ILE HG13 H 1.420 0.006 2 1008 109 109 ILE HG2 H 0.850 0.006 1 1009 109 109 ILE HD1 H 0.788 0.006 1 1010 109 109 ILE CA C 56.592 0.160 1 1011 109 109 ILE CB C 38.728 0.160 1 1012 109 109 ILE CG1 C 25.386 0.160 1 1013 109 109 ILE CG2 C 14.379 0.160 1 1014 109 109 ILE CD1 C 11.461 0.160 1 1015 109 109 ILE N N 121.680 0.130 1 1016 110 110 THR H H 9.180 0.006 1 1017 110 110 THR HA H 4.521 0.006 1 1018 110 110 THR HB H 4.630 0.006 1 1019 110 110 THR HG2 H 0.985 0.006 1 1020 110 110 THR CA C 59.337 0.160 1 1021 110 110 THR CB C 67.143 0.160 1 1022 110 110 THR CG2 C 21.797 0.160 1 1023 110 110 THR N N 117.537 0.130 1 1024 111 111 ASP H H 9.342 0.006 1 1025 111 111 ASP HA H 4.721 0.006 1 1026 111 111 ASP HB2 H 3.067 0.006 2 1027 111 111 ASP HB3 H 2.551 0.006 2 1028 111 111 ASP CA C 50.135 0.160 1 1029 111 111 ASP CB C 39.613 0.160 1 1030 111 111 ASP N N 122.428 0.130 1 1031 112 112 GLY H H 8.333 0.006 1 1032 112 112 GLY HA2 H 3.652 0.006 2 1033 112 112 GLY HA3 H 4.421 0.006 2 1034 112 112 GLY CA C 43.084 0.160 1 1035 112 112 GLY N N 110.714 0.130 1 1036 113 113 ASN H H 8.210 0.006 1 1037 113 113 ASN HA H 4.926 0.006 1 1038 113 113 ASN HB2 H 2.807 0.006 2 1039 113 113 ASN HB3 H 2.905 0.006 2 1040 113 113 ASN HD21 H 7.551 0.006 2 1041 113 113 ASN HD22 H 6.864 0.006 2 1042 113 113 ASN CA C 49.373 0.160 1 1043 113 113 ASN CB C 37.377 0.160 1 1044 113 113 ASN N N 119.462 0.130 1 1045 113 113 ASN ND2 N 115.479 0.130 1 1046 114 114 THR H H 8.436 0.006 1 1047 114 114 THR HA H 4.136 0.006 1 1048 114 114 THR HB H 3.978 0.006 1 1049 114 114 THR HG2 H 1.092 0.006 1 1050 114 114 THR CA C 62.066 0.160 1 1051 114 114 THR CB C 66.489 0.160 1 1052 114 114 THR CG2 C 19.405 0.160 1 1053 114 114 THR N N 117.962 0.130 1 1054 115 115 LEU H H 8.789 0.006 1 1055 115 115 LEU HA H 4.607 0.006 1 1056 115 115 LEU HB2 H 1.588 0.006 2 1057 115 115 LEU HB3 H 1.808 0.006 2 1058 115 115 LEU HD1 H 0.663 0.006 2 1059 115 115 LEU HD2 H 0.996 0.006 2 1060 115 115 LEU CA C 52.335 0.160 1 1061 115 115 LEU CB C 41.546 0.160 1 1062 115 115 LEU CD1 C 23.670 0.160 2 1063 115 115 LEU CD2 C 24.265 0.160 2 1064 115 115 LEU N N 132.998 0.130 1 1065 116 116 ILE H H 8.637 0.006 1 1066 116 116 ILE HA H 4.784 0.006 1 1067 116 116 ILE HB H 1.729 0.006 1 1068 116 116 ILE HG12 H 1.023 0.006 2 1069 116 116 ILE HG13 H 1.280 0.006 2 1070 116 116 ILE HG2 H 0.753 0.006 1 1071 116 116 ILE HD1 H 0.744 0.006 1 1072 116 116 ILE CA C 58.270 0.160 1 1073 116 116 ILE CB C 37.909 0.160 1 1074 116 116 ILE CG1 C 25.571 0.160 1 1075 116 116 ILE CG2 C 14.515 0.160 1 1076 116 116 ILE CD1 C 11.140 0.160 1 1077 116 116 ILE N N 126.586 0.130 1 1078 117 117 GLU H H 8.933 0.006 1 1079 117 117 GLU HA H 4.830 0.006 1 1080 117 117 GLU HB2 H 1.424 0.006 2 1081 117 117 GLU HB3 H 2.303 0.006 2 1082 117 117 GLU HG2 H 2.360 0.006 2 1083 117 117 GLU HG3 H 2.232 0.006 2 1084 117 117 GLU CA C 51.847 0.160 1 1085 117 117 GLU CB C 32.299 0.160 1 1086 117 117 GLU CG C 33.647 0.160 1 1087 117 117 GLU N N 127.084 0.130 1 1088 118 118 THR H H 8.664 0.006 1 1089 118 118 THR HA H 5.190 0.006 1 1090 118 118 THR HB H 4.256 0.006 1 1091 118 118 THR HG2 H 1.035 0.006 1 1092 118 118 THR CA C 57.036 0.160 1 1093 118 118 THR CB C 69.888 0.160 1 1094 118 118 THR CG2 C 19.044 0.160 1 1095 118 118 THR N N 110.826 0.130 1 1096 119 119 PHE H H 8.087 0.006 1 1097 119 119 PHE HA H 4.999 0.006 1 1098 119 119 PHE HB2 H 2.956 0.006 2 1099 119 119 PHE HB3 H 2.956 0.006 2 1100 119 119 PHE HD1 H 6.744 0.006 3 1101 119 119 PHE HD2 H 6.744 0.006 3 1102 119 119 PHE HE1 H 6.831 0.006 3 1103 119 119 PHE HE2 H 6.831 0.006 3 1104 119 119 PHE HZ H 6.622 0.006 1 1105 119 119 PHE CA C 53.804 0.160 1 1106 119 119 PHE CB C 39.787 0.160 1 1107 119 119 PHE CD1 C 129.750 0.160 3 1108 119 119 PHE CD2 C 129.753 0.160 3 1109 119 119 PHE CE1 C 127.492 0.160 3 1110 119 119 PHE CE2 C 127.494 0.160 3 1111 119 119 PHE CZ C 125.545 0.160 1 1112 119 119 PHE N N 115.915 0.130 1 1113 120 120 SER H H 8.627 0.006 1 1114 120 120 SER HA H 5.383 0.006 1 1115 120 120 SER HB2 H 3.724 0.006 2 1116 120 120 SER HB3 H 3.724 0.006 2 1117 120 120 SER CA C 55.192 0.160 1 1118 120 120 SER CB C 62.113 0.160 1 1119 120 120 SER N N 114.953 0.130 1 1120 121 121 VAL H H 8.866 0.006 1 1121 121 121 VAL HA H 4.349 0.006 1 1122 121 121 VAL HB H 1.788 0.006 1 1123 121 121 VAL HG1 H 0.857 0.006 2 1124 121 121 VAL HG2 H 0.667 0.006 2 1125 121 121 VAL CA C 59.005 0.160 1 1126 121 121 VAL CB C 34.127 0.160 1 1127 121 121 VAL CG1 C 20.188 0.160 2 1128 121 121 VAL CG2 C 17.776 0.160 2 1129 121 121 VAL N N 124.122 0.130 1 1130 122 122 SER H H 8.334 0.006 1 1131 122 122 SER HA H 5.598 0.006 1 1132 122 122 SER HB2 H 3.782 0.006 2 1133 122 122 SER HB3 H 3.832 0.006 2 1134 122 122 SER CA C 53.065 0.160 1 1135 122 122 SER CB C 63.442 0.160 1 1136 122 122 SER N N 119.703 0.130 1 1137 123 123 THR H H 8.898 0.006 1 1138 123 123 THR HA H 4.093 0.006 1 1139 123 123 THR HB H 4.480 0.006 1 1140 123 123 THR HG2 H 1.124 0.006 1 1141 123 123 THR CA C 60.143 0.160 1 1142 123 123 THR CB C 64.437 0.160 1 1143 123 123 THR CG2 C 21.636 0.160 1 1144 123 123 THR N N 113.276 0.130 1 1145 124 124 LYS H H 7.569 0.006 1 1146 124 124 LYS HA H 4.324 0.006 1 1147 124 124 LYS HB2 H 1.574 0.006 2 1148 124 124 LYS HB3 H 1.690 0.006 2 1149 124 124 LYS HG2 H 1.276 0.006 2 1150 124 124 LYS HG3 H 1.276 0.006 2 1151 124 124 LYS HD2 H 1.409 0.006 2 1152 124 124 LYS HD3 H 1.409 0.006 2 1153 124 124 LYS HE2 H 2.608 0.006 2 1154 124 124 LYS HE3 H 2.572 0.006 2 1155 124 124 LYS CA C 53.486 0.160 1 1156 124 124 LYS CB C 32.376 0.160 1 1157 124 124 LYS CG C 22.320 0.160 1 1158 124 124 LYS CD C 26.634 0.160 1 1159 124 124 LYS CE C 39.561 0.160 1 1160 124 124 LYS N N 119.191 0.130 1 1161 125 125 GLU H H 8.359 0.006 1 1162 125 125 GLU HA H 4.255 0.006 1 1163 125 125 GLU HB3 H 1.858 0.006 2 1164 125 125 GLU HG2 H 2.215 0.006 2 1165 125 125 GLU HG3 H 2.215 0.006 2 1166 125 125 GLU CA C 53.830 0.160 1 1167 125 125 GLU CB C 27.674 0.160 1 1168 125 125 GLU CG C 33.788 0.160 1 1169 125 125 GLU N N 124.243 0.130 1 1170 126 126 ILE H H 7.674 0.006 1 1171 126 126 ILE HA H 3.958 0.006 1 1172 126 126 ILE HB H 1.666 0.006 1 1173 126 126 ILE HG12 H 0.920 0.006 2 1174 126 126 ILE HG13 H 1.205 0.006 2 1175 126 126 ILE HD1 H 0.640 0.006 1 1176 126 126 ILE CA C 60.011 0.160 1 1177 126 126 ILE CB C 37.158 0.160 1 1178 126 126 ILE CG1 C 24.635 0.160 1 1179 126 126 ILE CD1 C 10.979 0.160 1 1180 126 126 ILE N N 126.888 0.130 1 stop_ save_