data_15201 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific resonance assignments for OmpX in 8 M urea aqueous solution ; _BMRB_accession_number 15201 _BMRB_flat_file_name bmr15201.str _Entry_type original _Submission_date 2007-04-03 _Accession_date 2007-04-03 _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 Tafer Hakim . . 2 Hiller Sebastian . . 3 Hilty Christian . . 4 Fernandez Caesar . . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 743 "13C chemical shifts" 550 "15N chemical shifts" 146 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-04-26 original author . stop_ _Original_release_date 2007-04-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Nonrandom Structure in the Urea-Unfolded Escherichia coli Outer Membrane Protein X (OmpX)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14744128 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tafer Hakim . . 2 Hiller Sebastian . . 3 Hilty Christian . . 4 Fernandez Cesar . . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 43 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 860 _Page_last 869 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'denatured OmpX' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OmpX $Outer_membrane_protein_X stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Outer_membrane_protein_X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Outer_membrane_protein_X _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ATSTVTGGYAQSDAQGQMNK MGGFNLKYRYEEDNSPLGVI GSFTYTEKSRTASSGDYNKN QYYGITAGPAYRINDWASIY GVVGVGYGKFQTTEYPTYKH DTSDYGFSYGAGLQFNPMEN VALDFSYEQSRIRSVDVGTW IAGVGYRF ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 SER 4 THR 5 VAL 6 THR 7 GLY 8 GLY 9 TYR 10 ALA 11 GLN 12 SER 13 ASP 14 ALA 15 GLN 16 GLY 17 GLN 18 MET 19 ASN 20 LYS 21 MET 22 GLY 23 GLY 24 PHE 25 ASN 26 LEU 27 LYS 28 TYR 29 ARG 30 TYR 31 GLU 32 GLU 33 ASP 34 ASN 35 SER 36 PRO 37 LEU 38 GLY 39 VAL 40 ILE 41 GLY 42 SER 43 PHE 44 THR 45 TYR 46 THR 47 GLU 48 LYS 49 SER 50 ARG 51 THR 52 ALA 53 SER 54 SER 55 GLY 56 ASP 57 TYR 58 ASN 59 LYS 60 ASN 61 GLN 62 TYR 63 TYR 64 GLY 65 ILE 66 THR 67 ALA 68 GLY 69 PRO 70 ALA 71 TYR 72 ARG 73 ILE 74 ASN 75 ASP 76 TRP 77 ALA 78 SER 79 ILE 80 TYR 81 GLY 82 VAL 83 VAL 84 GLY 85 VAL 86 GLY 87 TYR 88 GLY 89 LYS 90 PHE 91 GLN 92 THR 93 THR 94 GLU 95 TYR 96 PRO 97 THR 98 TYR 99 LYS 100 HIS 101 ASP 102 THR 103 SER 104 ASP 105 TYR 106 GLY 107 PHE 108 SER 109 TYR 110 GLY 111 ALA 112 GLY 113 LEU 114 GLN 115 PHE 116 ASN 117 PRO 118 MET 119 GLU 120 ASN 121 VAL 122 ALA 123 LEU 124 ASP 125 PHE 126 SER 127 TYR 128 GLU 129 GLN 130 SER 131 ARG 132 ILE 133 ARG 134 SER 135 VAL 136 ASP 137 VAL 138 GLY 139 THR 140 TRP 141 ILE 142 ALA 143 GLY 144 VAL 145 GLY 146 TYR 147 ARG 148 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18796 OmpX 100.00 148 100.00 100.00 9.63e-102 BMRB 18797 OmpX 100.00 148 100.00 100.00 9.63e-102 BMRB 19892 OUTER_MEMBRANE_PROTEIN_X 100.00 148 99.32 100.00 1.16e-100 PDB 1ORM "Nmr Fold Of The Outer Membrane Protein Ompx In Dhpc Micelles" 99.32 148 99.32 100.00 6.98e-100 PDB 1Q9F "Nmr Structure Of The Outer Membrane Protein Ompx In Dhpc Micelles" 100.00 148 99.32 100.00 1.16e-100 PDB 1Q9G "Nmr Structure Of The Outer Membrane Protein Ompx In Dhpc Micelles" 100.00 148 99.32 100.00 1.16e-100 PDB 1QJ8 "Crystal Structure Of The Outer Membrane Protein Ompx From Escherichia Coli" 100.00 148 99.32 100.00 1.16e-100 PDB 1QJ9 "Crystal Structure Of The Outer Membrane Protein Ompx From Escherichia Coli" 100.00 148 99.32 100.00 1.16e-100 PDB 2M06 "Nmr Structure Of Ompx In Phopspholipid Nanodiscs" 100.00 148 100.00 100.00 9.63e-102 PDB 2M07 "Nmr Structure Of Ompx In Dpc Micelles" 100.00 148 100.00 100.00 9.63e-102 PDB 2MNH "Refined Structure Of Outer Membrane Protein X In Nanodisc By Measuring Residual Dipolar Couplings" 100.00 148 99.32 100.00 1.16e-100 DBJ BAA35486 "outer membrane protein [Escherichia coli str. K12 substr. W3110]" 100.00 171 100.00 100.00 1.10e-102 DBJ BAB34315 "outer membrane protein X [Escherichia coli O157:H7 str. Sakai]" 100.00 171 100.00 100.00 1.10e-102 DBJ BAG76394 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 171 100.00 100.00 1.10e-102 DBJ BAI24257 "outer membrane protein X [Escherichia coli O26:H11 str. 11368]" 100.00 171 100.00 100.00 1.10e-102 DBJ BAI29701 "outer membrane protein X [Escherichia coli O103:H2 str. 12009]" 100.00 171 100.00 100.00 1.10e-102 EMBL CAP75284 "Outer membrane protein X [Escherichia coli LF82]" 100.00 171 100.00 100.00 1.10e-102 EMBL CAQ31315 "outer membrane protein X [Escherichia coli BL21(DE3)]" 100.00 171 100.00 100.00 1.10e-102 EMBL CAQ97717 "outer membrane protein [Escherichia coli IAI1]" 100.00 171 100.00 100.00 1.10e-102 EMBL CAR02170 "outer membrane protein [Escherichia coli S88]" 100.00 171 100.00 100.00 1.10e-102 EMBL CAR06985 "outer membrane protein [Escherichia coli ED1a]" 100.00 171 100.00 100.00 1.10e-102 GB AAA21856 "similar to outer membrane protein X from Enterobacter cloacae, Swiss-Prot Accession Number P25253; ORF2, partial [Escherichia c" 77.03 137 100.00 100.00 2.99e-75 GB AAA66329 "outer membrane protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 171 100.00 100.00 1.10e-102 GB AAC73901 "outer membrane protein X [Escherichia coli str. K-12 substr. MG1655]" 100.00 171 100.00 100.00 1.10e-102 GB AAG55186 "outer membrane protein X [Escherichia coli O157:H7 str. EDL933]" 100.00 171 100.00 100.00 1.10e-102 GB AAN42399 "outer membrane protein X [Shigella flexneri 2a str. 301]" 100.00 171 100.00 100.00 1.10e-102 REF NP_308919 "outer membrane protein X [Escherichia coli O157:H7 str. Sakai]" 100.00 171 100.00 100.00 1.10e-102 REF NP_415335 "outer membrane protein X [Escherichia coli str. K-12 substr. MG1655]" 100.00 171 100.00 100.00 1.10e-102 REF NP_706692 "outer membrane protein X [Shigella flexneri 2a str. 301]" 100.00 171 100.00 100.00 1.10e-102 REF WP_001295296 "MULTISPECIES: outer membrane protein X [Proteobacteria]" 100.00 171 100.00 100.00 1.10e-102 REF WP_001340109 "outer membrane protein X [Escherichia coli]" 100.00 171 100.00 100.00 1.28e-102 SP P0A917 "RecName: Full=Outer membrane protein X; Flags: Precursor" 100.00 171 100.00 100.00 1.10e-102 SP P0A918 "RecName: Full=Outer membrane protein X; Flags: Precursor" 100.00 171 100.00 100.00 1.10e-102 SP P0A919 "RecName: Full=Outer membrane protein X; Flags: Precursor" 100.00 171 100.00 100.00 1.10e-102 SP P0A920 "RecName: Full=Outer membrane protein X; Flags: Precursor" 100.00 171 100.00 100.00 1.10e-102 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Outer_membrane_protein_X 'E. coli' 562 Bacteria . Escherichia coli 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 $Outer_membrane_protein_X 'recombinant technology' . Escherichia coli . pET21 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 $Outer_membrane_protein_X 3 mM '[U-100% 13C; U-100% 15N]' urea 8 M 'natural abundance' D2O 5 % '[U-100% 2H]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 288 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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' 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 OmpX _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA H H 6.742 0.002 1 2 1 1 ALA HA H 4.167 0.002 1 3 1 1 ALA HB H 1.362 0.002 1 4 1 1 ALA C C 179.775 0.02 1 5 1 1 ALA CA C 53.244 0.02 1 6 1 1 ALA CB C 19.765 0.02 1 7 1 1 ALA N N 122.821 0.02 1 8 2 2 THR H H 8.164 0.002 1 9 2 2 THR HA H 4.402 0.002 1 10 2 2 THR HB H 4.288 0.002 1 11 2 2 THR HG2 H 1.186 0.002 1 12 2 2 THR C C 174.873 0.02 1 13 2 2 THR CA C 61.210 0.02 1 14 2 2 THR CB C 69.889 0.02 1 15 2 2 THR CG2 C 21.454 0.02 1 16 2 2 THR N N 111.082 0.02 1 17 3 3 SER H H 8.393 0.002 1 18 3 3 SER HA H 4.536 0.002 1 19 3 3 SER HB2 H 3.900 0.002 2 20 3 3 SER HB3 H 3.846 0.002 2 21 3 3 SER C C 174.866 0.02 1 22 3 3 SER CA C 58.331 0.02 1 23 3 3 SER CB C 63.908 0.02 1 24 3 3 SER N N 117.839 0.02 1 25 4 4 THR H H 8.317 0.002 1 26 4 4 THR HA H 4.380 0.002 1 27 4 4 THR HB H 4.214 0.002 1 28 4 4 THR HG2 H 1.174 0.002 1 29 4 4 THR C C 174.682 0.02 1 30 4 4 THR CA C 61.934 0.02 1 31 4 4 THR CB C 69.811 0.02 1 32 4 4 THR CG2 C 21.528 0.02 1 33 4 4 THR N N 116.313 0.02 1 34 5 5 VAL H H 8.255 0.002 1 35 5 5 VAL HA H 4.192 0.002 1 36 5 5 VAL HB H 2.052 0.002 1 37 5 5 VAL HG1 H 0.904 0.002 1 38 5 5 VAL HG2 H 0.904 0.002 1 39 5 5 VAL C C 176.507 0.02 1 40 5 5 VAL CA C 62.390 0.02 1 41 5 5 VAL CB C 32.775 0.02 1 42 5 5 VAL CG1 C 21.053 0.02 1 43 5 5 VAL CG2 C 20.306 0.02 1 44 5 5 VAL N N 122.342 0.02 1 45 6 6 THR H H 8.290 0.002 1 46 6 6 THR HA H 4.375 0.002 1 47 6 6 THR HB H 4.212 0.002 1 48 6 6 THR HG2 H 1.179 0.002 1 49 6 6 THR C C 175.140 0.02 1 50 6 6 THR CA C 61.702 0.02 1 51 6 6 THR CB C 69.884 0.02 1 52 6 6 THR CG2 C 21.479 0.02 1 53 6 6 THR N N 117.575 0.02 1 54 7 7 GLY H H 8.408 0.002 1 55 7 7 GLY HA2 H 3.948 0.002 1 56 7 7 GLY HA3 H 3.948 0.002 1 57 7 7 GLY C C 174.429 0.02 1 58 7 7 GLY CA C 45.241 0.02 1 59 7 7 GLY N N 111.096 0.02 1 60 8 8 GLY H H 8.249 0.002 1 61 8 8 GLY HA2 H 3.866 0.002 1 62 8 8 GLY HA3 H 3.866 0.002 1 63 8 8 GLY C C 173.818 0.02 1 64 8 8 GLY CA C 45.026 0.02 1 65 8 8 GLY N N 108.406 0.02 1 66 9 9 TYR H H 8.130 0.002 1 67 9 9 TYR HA H 4.516 0.002 1 68 9 9 TYR HB2 H 3.020 0.002 2 69 9 9 TYR HB3 H 2.870 0.002 2 70 9 9 TYR C C 175.698 0.02 1 71 9 9 TYR CA C 57.698 0.02 1 72 9 9 TYR CB C 38.950 0.02 1 73 9 9 TYR N N 120.007 0.02 1 74 10 10 ALA H H 8.400 0.002 1 75 10 10 ALA HA H 4.279 0.002 1 76 10 10 ALA HB H 1.327 0.002 1 77 10 10 ALA C C 177.474 0.02 1 78 10 10 ALA CA C 52.305 0.02 1 79 10 10 ALA CB C 19.216 0.02 1 80 10 10 ALA N N 125.953 0.02 1 81 11 11 GLN H H 8.392 0.002 1 82 11 11 GLN HA H 4.299 0.002 1 83 11 11 GLN HB2 H 2.100 0.002 2 84 11 11 GLN HB3 H 1.968 0.002 2 85 11 11 GLN HG2 H 2.360 0.002 1 86 11 11 GLN HG3 H 2.360 0.002 1 87 11 11 GLN HE21 H 7.565 0.002 1 88 11 11 GLN HE22 H 7.076 0.002 1 89 11 11 GLN C C 176.206 0.02 1 90 11 11 GLN CA C 55.977 0.02 1 91 11 11 GLN CB C 29.580 0.02 1 92 11 11 GLN CG C 33.884 0.02 1 93 11 11 GLN N N 120.132 0.02 1 94 12 12 SER H H 8.437 0.002 1 95 12 12 SER HA H 4.431 0.002 1 96 12 12 SER HB2 H 3.891 0.002 2 97 12 12 SER HB3 H 3.818 0.002 2 98 12 12 SER C C 174.430 0.02 1 99 12 12 SER CA C 58.357 0.02 1 100 12 12 SER CB C 63.977 0.02 1 101 12 12 SER N N 116.915 0.02 1 102 13 13 ASP H H 8.470 0.002 1 103 13 13 ASP HA H 4.615 0.002 1 104 13 13 ASP HB2 H 2.683 0.002 1 105 13 13 ASP HB3 H 2.683 0.002 1 106 13 13 ASP C C 176.360 0.02 1 107 13 13 ASP CA C 54.231 0.02 1 108 13 13 ASP CB C 41.124 0.02 1 109 13 13 ASP N N 122.628 0.02 1 110 14 14 ALA H H 8.276 0.002 1 111 14 14 ALA HA H 4.240 0.002 1 112 14 14 ALA HB H 1.364 0.002 1 113 14 14 ALA C C 178.085 0.02 1 114 14 14 ALA CA C 53.014 0.02 1 115 14 14 ALA CB C 18.951 0.02 1 116 14 14 ALA N N 124.140 0.02 1 117 15 15 GLN H H 8.373 0.002 1 118 15 15 GLN HA H 4.262 0.002 1 119 15 15 GLN HB2 H 2.110 0.002 2 120 15 15 GLN HB3 H 1.978 0.002 2 121 15 15 GLN HG2 H 2.344 0.002 1 122 15 15 GLN HG3 H 2.344 0.002 1 123 15 15 GLN HE21 H 7.538 0.002 1 124 15 15 GLN C C 176.834 0.02 1 125 15 15 GLN CA C 56.181 0.02 1 126 15 15 GLN CB C 29.335 0.02 1 127 15 15 GLN CG C 33.994 0.02 1 128 15 15 GLN N N 118.786 0.02 1 129 16 16 GLY H H 8.366 0.002 1 130 16 16 GLY HA2 H 3.933 0.002 1 131 16 16 GLY HA3 H 3.933 0.002 1 132 16 16 GLY C C 174.275 0.02 1 133 16 16 GLY CA C 45.396 0.02 1 134 16 16 GLY N N 109.351 0.02 1 135 17 17 GLN H H 8.299 0.002 1 136 17 17 GLN HA H 4.287 0.002 1 137 17 17 GLN HB2 H 2.080 0.002 2 138 17 17 GLN HB3 H 1.957 0.002 2 139 17 17 GLN HG2 H 2.322 0.002 1 140 17 17 GLN HG3 H 2.322 0.002 1 141 17 17 GLN C C 176.359 0.02 1 142 17 17 GLN CA C 55.931 0.02 1 143 17 17 GLN CB C 29.509 0.02 1 144 17 17 GLN CG C 33.813 0.02 1 145 17 17 GLN N N 119.637 0.02 1 146 18 18 MET H H 8.493 0.002 1 147 18 18 MET HA H 4.403 0.002 1 148 18 18 MET HB2 H 2.019 0.002 2 149 18 18 MET HB3 H 1.971 0.002 2 150 18 18 MET HG2 H 2.553 0.002 2 151 18 18 MET HG3 H 2.472 0.002 2 152 18 18 MET HE H 0.866 0.002 1 153 18 18 MET C C 176.154 0.02 1 154 18 18 MET CA C 55.735 0.02 1 155 18 18 MET CB C 32.861 0.02 1 156 18 18 MET CG C 32.017 0.02 1 157 18 18 MET N N 121.275 0.02 1 158 19 19 ASN H H 8.548 0.002 1 159 19 19 ASN HA H 4.666 0.002 1 160 19 19 ASN HB2 H 2.802 0.002 2 161 19 19 ASN HB3 H 2.728 0.002 2 162 19 19 ASN HD21 H 7.590 0.002 1 163 19 19 ASN HD22 H 7.011 0.002 1 164 19 19 ASN C C 175.445 0.02 1 165 19 19 ASN CA C 53.177 0.02 1 166 19 19 ASN CB C 38.748 0.02 1 167 19 19 ASN N N 120.142 0.02 1 168 20 20 LYS H H 8.427 0.002 1 169 20 20 LYS HA H 4.273 0.002 1 170 20 20 LYS HB2 H 1.815 0.002 2 171 20 20 LYS HB3 H 1.715 0.002 2 172 20 20 LYS HG2 H 1.398 0.002 2 173 20 20 LYS HG3 H 1.347 0.002 2 174 20 20 LYS HD2 H 1.624 0.002 1 175 20 20 LYS HD3 H 1.624 0.002 1 176 20 20 LYS HE2 H 2.939 0.002 1 177 20 20 LYS HE3 H 2.939 0.002 1 178 20 20 LYS C C 176.764 0.02 1 179 20 20 LYS CA C 56.672 0.02 1 180 20 20 LYS CB C 32.939 0.02 1 181 20 20 LYS CG C 24.867 0.02 1 182 20 20 LYS CD C 29.207 0.02 1 183 20 20 LYS CE C 42.206 0.02 1 184 20 20 LYS N N 122.110 0.02 1 185 21 21 MET H H 8.467 0.002 1 186 21 21 MET HA H 4.478 0.002 1 187 21 21 MET HB2 H 2.097 0.002 2 188 21 21 MET HB3 H 1.996 0.002 2 189 21 21 MET HG2 H 2.588 0.002 2 190 21 21 MET HG3 H 2.493 0.002 2 191 21 21 MET HE H 0.865 0.002 1 192 21 21 MET C C 176.816 0.02 1 193 21 21 MET CA C 55.420 0.02 1 194 21 21 MET CB C 32.835 0.02 1 195 21 21 MET CG C 32.123 0.02 1 196 21 21 MET N N 120.899 0.02 1 197 22 22 GLY H H 8.398 0.002 1 198 22 22 GLY HA2 H 3.926 0.002 1 199 22 22 GLY HA3 H 3.926 0.002 1 200 22 22 GLY C C 174.377 0.02 1 201 22 22 GLY CA C 45.266 0.02 1 202 22 22 GLY N N 109.937 0.02 1 203 23 23 GLY H H 8.247 0.002 1 204 23 23 GLY HA2 H 3.867 0.002 1 205 23 23 GLY HA3 H 3.867 0.002 1 206 23 23 GLY C C 173.842 0.02 1 207 23 23 GLY CA C 45.086 0.02 1 208 23 23 GLY N N 108.481 0.02 1 209 24 24 PHE H H 8.217 0.002 1 210 24 24 PHE HA H 4.567 0.002 1 211 24 24 PHE HB2 H 3.079 0.002 2 212 24 24 PHE HB3 H 2.943 0.002 2 213 24 24 PHE C C 175.495 0.02 1 214 24 24 PHE CA C 57.691 0.02 1 215 24 24 PHE CB C 39.754 0.02 1 216 24 24 PHE N N 119.859 0.02 1 217 25 25 ASN H H 8.547 0.002 1 218 25 25 ASN HA H 4.635 0.002 1 219 25 25 ASN HB2 H 2.766 0.002 2 220 25 25 ASN HB3 H 2.638 0.002 2 221 25 25 ASN HD21 H 7.566 0.002 1 222 25 25 ASN HD22 H 6.983 0.002 1 223 25 25 ASN C C 174.889 0.02 1 224 25 25 ASN CA C 53.012 0.02 1 225 25 25 ASN CB C 38.792 0.02 1 226 25 25 ASN N N 120.774 0.02 1 227 26 26 LEU H H 8.195 0.002 1 228 26 26 LEU HA H 4.226 0.002 1 229 26 26 LEU HB2 H 1.544 0.002 2 230 26 26 LEU HB3 H 1.463 0.002 2 231 26 26 LEU HG H 1.523 0.002 1 232 26 26 LEU HD1 H 0.890 0.002 2 233 26 26 LEU HD2 H 0.821 0.002 2 234 26 26 LEU C C 177.119 0.02 1 235 26 26 LEU CA C 55.354 0.02 1 236 26 26 LEU CB C 42.300 0.02 1 237 26 26 LEU CG C 27.084 0.02 1 238 26 26 LEU CD1 C 24.979 0.02 1 239 26 26 LEU CD2 C 23.383 0.02 1 240 26 26 LEU N N 122.948 0.02 1 241 27 27 LYS H H 8.335 0.002 1 242 27 27 LYS HA H 4.209 0.002 1 243 27 27 LYS HB2 H 1.641 0.002 2 244 27 27 LYS HB3 H 1.615 0.002 2 245 27 27 LYS HG2 H 1.312 0.002 2 246 27 27 LYS HG3 H 1.206 0.002 2 247 27 27 LYS HD2 H 1.563 0.002 1 248 27 27 LYS HD3 H 1.563 0.002 1 249 27 27 LYS HE2 H 2.895 0.002 1 250 27 27 LYS HE3 H 2.895 0.002 1 251 27 27 LYS C C 176.232 0.02 1 252 27 27 LYS CA C 56.281 0.02 1 253 27 27 LYS CB C 33.188 0.02 1 254 27 27 LYS CG C 24.764 0.02 1 255 27 27 LYS CD C 29.185 0.02 1 256 27 27 LYS CE C 42.178 0.02 1 257 27 27 LYS N N 121.921 0.02 1 258 28 28 TYR H H 8.220 0.002 1 259 28 28 TYR HA H 4.482 0.002 1 260 28 28 TYR HB2 H 2.890 0.002 2 261 28 28 TYR HB3 H 2.800 0.002 2 262 28 28 TYR C C 175.445 0.02 1 263 28 28 TYR CA C 57.805 0.02 1 264 28 28 TYR CB C 39.067 0.02 1 265 28 28 TYR N N 121.572 0.02 1 266 29 29 ARG H H 8.303 0.002 1 267 29 29 ARG HA H 4.261 0.002 1 268 29 29 ARG HB2 H 1.676 0.002 2 269 29 29 ARG HB3 H 1.602 0.002 2 270 29 29 ARG HG2 H 1.453 0.002 2 271 29 29 ARG HG3 H 1.399 0.002 2 272 29 29 ARG HD2 H 3.087 0.002 1 273 29 29 ARG HD3 H 3.087 0.002 1 274 29 29 ARG C C 175.495 0.02 1 275 29 29 ARG CA C 55.668 0.02 1 276 29 29 ARG CB C 31.189 0.02 1 277 29 29 ARG CG C 27.074 0.02 1 278 29 29 ARG CD C 43.362 0.02 1 279 29 29 ARG N N 123.573 0.02 1 280 30 30 TYR H H 8.321 0.002 1 281 30 30 TYR HA H 4.475 0.002 1 282 30 30 TYR HB2 H 3.011 0.002 2 283 30 30 TYR HB3 H 2.912 0.002 2 284 30 30 TYR C C 175.854 0.02 1 285 30 30 TYR CA C 58.035 0.02 1 286 30 30 TYR CB C 38.778 0.02 1 287 30 30 TYR N N 122.541 0.02 1 288 31 31 GLU H H 8.491 0.002 1 289 31 31 GLU HA H 4.224 0.002 1 290 31 31 GLU HB2 H 1.976 0.002 2 291 31 31 GLU HB3 H 1.862 0.002 2 292 31 31 GLU HG2 H 2.206 0.002 1 293 31 31 GLU HG3 H 2.206 0.002 1 294 31 31 GLU C C 176.207 0.02 1 295 31 31 GLU CA C 56.332 0.02 1 296 31 31 GLU CB C 30.413 0.02 1 297 31 31 GLU CG C 36.139 0.02 1 298 31 31 GLU N N 122.885 0.02 1 299 32 32 GLU H H 8.404 0.002 1 300 32 32 GLU HA H 4.191 0.002 1 301 32 32 GLU HB2 H 2.021 0.002 2 302 32 32 GLU HB3 H 1.892 0.002 2 303 32 32 GLU HG2 H 2.246 0.002 1 304 32 32 GLU HG3 H 2.246 0.002 1 305 32 32 GLU C C 176.105 0.02 1 306 32 32 GLU CA C 56.533 0.02 1 307 32 32 GLU CB C 30.396 0.02 1 308 32 32 GLU CG C 36.194 0.02 1 309 32 32 GLU N N 121.593 0.02 1 310 33 33 ASP H H 8.408 0.002 1 311 33 33 ASP HA H 4.578 0.002 1 312 33 33 ASP HB2 H 2.718 0.002 2 313 33 33 ASP HB3 H 2.615 0.002 2 314 33 33 ASP C C 176.000 0.02 1 315 33 33 ASP CA C 54.188 0.02 1 316 33 33 ASP CB C 41.117 0.02 1 317 33 33 ASP N N 121.312 0.02 1 318 34 34 ASN H H 8.426 0.002 1 319 34 34 ASN HA H 4.756 0.002 1 320 34 34 ASN HB2 H 2.805 0.002 2 321 34 34 ASN HB3 H 2.696 0.002 2 322 34 34 ASN HD21 H 7.545 0.002 1 323 34 34 ASN HD22 H 6.961 0.002 1 324 34 34 ASN C C 175.092 0.02 1 325 34 34 ASN CA C 52.822 0.02 1 326 34 34 ASN CB C 38.874 0.02 1 327 34 34 ASN N N 120.029 0.02 1 328 35 35 SER H H 8.351 0.002 1 329 35 35 SER HA H 4.639 0.002 1 330 35 35 SER HB2 H 3.853 0.002 1 331 35 35 SER HB3 H 3.853 0.002 1 332 35 35 SER C C 172.949 0.02 1 333 35 35 SER CA C 57.024 0.02 1 334 35 35 SER CB C 63.124 0.02 1 335 35 35 SER N N 117.505 0.02 1 336 36 36 PRO HA H 4.416 0.002 1 337 36 36 PRO HB2 H 2.247 0.002 2 338 36 36 PRO HB3 H 1.868 0.002 2 339 36 36 PRO HG2 H 1.959 0.002 1 340 36 36 PRO HG3 H 1.959 0.002 1 341 36 36 PRO HD2 H 3.755 0.002 2 342 36 36 PRO HD3 H 3.626 0.002 2 343 36 36 PRO C C 176.964 0.02 1 344 36 36 PRO CA C 63.390 0.02 1 345 36 36 PRO CB C 32.049 0.02 1 346 36 36 PRO CG C 27.433 0.02 1 347 36 36 PRO CD C 50.728 0.02 1 348 37 37 LEU H H 8.313 0.002 1 349 37 37 LEU HA H 4.264 0.002 1 350 37 37 LEU HB2 H 1.611 0.002 2 351 37 37 LEU HB3 H 1.535 0.002 2 352 37 37 LEU HG H 1.580 0.002 1 353 37 37 LEU HD1 H 0.886 0.002 2 354 37 37 LEU HD2 H 0.832 0.002 2 355 37 37 LEU C C 178.037 0.02 1 356 37 37 LEU CA C 55.339 0.02 1 357 37 37 LEU CB C 42.309 0.02 1 358 37 37 LEU CG C 27.096 0.02 1 359 37 37 LEU CD1 C 24.882 0.02 1 360 37 37 LEU CD2 C 23.328 0.02 1 361 37 37 LEU N N 121.733 0.02 1 362 38 38 GLY H H 8.348 0.002 1 363 38 38 GLY HA2 H 3.928 0.002 1 364 38 38 GLY HA3 H 3.928 0.002 1 365 38 38 GLY C C 173.920 0.02 1 366 38 38 GLY CA C 45.124 0.02 1 367 38 38 GLY N N 109.380 0.02 1 368 39 39 VAL H H 8.003 0.002 1 369 39 39 VAL HA H 4.098 0.002 1 370 39 39 VAL HB H 1.995 0.002 1 371 39 39 VAL HG1 H 0.866 0.002 1 372 39 39 VAL HG2 H 0.866 0.002 1 373 39 39 VAL C C 176.359 0.02 1 374 39 39 VAL CA C 62.162 0.02 1 375 39 39 VAL CB C 32.883 0.02 1 376 39 39 VAL CG1 C 20.900 0.02 1 377 39 39 VAL CG2 C 20.402 0.02 1 378 39 39 VAL N N 119.440 0.02 1 379 40 40 ILE H H 8.365 0.002 1 380 40 40 ILE HA H 4.102 0.002 1 381 40 40 ILE HB H 1.801 0.002 1 382 40 40 ILE HG12 H 1.475 0.002 2 383 40 40 ILE HG13 H 1.145 0.002 2 384 40 40 ILE HG2 H 0.869 0.002 1 385 40 40 ILE HD1 H 0.822 0.002 1 386 40 40 ILE C C 176.713 0.02 1 387 40 40 ILE CA C 61.273 0.02 1 388 40 40 ILE CB C 38.471 0.02 1 389 40 40 ILE CG1 C 27.465 0.02 1 390 40 40 ILE CG2 C 17.314 0.02 1 391 40 40 ILE CD1 C 12.734 0.02 1 392 40 40 ILE N N 125.379 0.02 1 393 41 41 GLY H H 8.473 0.002 1 394 41 41 GLY HA2 H 3.923 0.002 1 395 41 41 GLY HA3 H 3.923 0.002 1 396 41 41 GLY C C 173.870 0.02 1 397 41 41 GLY CA C 45.057 0.02 1 398 41 41 GLY N N 113.272 0.02 1 399 42 42 SER H H 8.165 0.002 1 400 42 42 SER HA H 4.398 0.002 1 401 42 42 SER HB2 H 3.746 0.002 1 402 42 42 SER HB3 H 3.746 0.002 1 403 42 42 SER C C 174.226 0.02 1 404 42 42 SER CA C 58.164 0.02 1 405 42 42 SER CB C 63.903 0.02 1 406 42 42 SER N N 115.461 0.02 1 407 43 43 PHE H H 8.376 0.002 1 408 43 43 PHE HA H 4.640 0.002 1 409 43 43 PHE HB2 H 3.035 0.002 2 410 43 43 PHE HB3 H 2.939 0.002 2 411 43 43 PHE C C 175.747 0.02 1 412 43 43 PHE CA C 57.730 0.02 1 413 43 43 PHE CB C 39.737 0.02 1 414 43 43 PHE N N 122.314 0.02 1 415 44 44 THR H H 8.145 0.002 1 416 44 44 THR HA H 4.274 0.002 1 417 44 44 THR HB H 4.033 0.002 1 418 44 44 THR HG2 H 1.079 0.002 1 419 44 44 THR C C 173.891 0.02 1 420 44 44 THR CA C 61.609 0.02 1 421 44 44 THR CB C 69.994 0.02 1 422 44 44 THR CG2 C 21.436 0.02 1 423 44 44 THR N N 116.387 0.02 1 424 45 45 TYR H H 8.326 0.002 1 425 45 45 TYR HA H 4.566 0.002 1 426 45 45 TYR HB2 H 3.009 0.002 2 427 45 45 TYR HB3 H 2.919 0.002 2 428 45 45 TYR C C 175.804 0.02 1 429 45 45 TYR CA C 58.003 0.02 1 430 45 45 TYR CB C 38.892 0.02 1 431 45 45 TYR N N 123.377 0.02 1 432 46 46 THR H H 8.139 0.002 1 433 46 46 THR HA H 4.285 0.002 1 434 46 46 THR HB H 4.100 0.002 1 435 46 46 THR HG2 H 1.134 0.002 1 436 46 46 THR C C 174.124 0.02 1 437 46 46 THR CA C 61.378 0.02 1 438 46 46 THR CB C 70.126 0.02 1 439 46 46 THR CG2 C 21.481 0.02 1 440 46 46 THR N N 116.969 0.02 1 441 47 47 GLU H H 8.475 0.002 1 442 47 47 GLU HA H 4.212 0.002 1 443 47 47 GLU HB2 H 2.010 0.002 2 444 47 47 GLU HB3 H 1.919 0.002 2 445 47 47 GLU HG2 H 2.270 0.002 1 446 47 47 GLU HG3 H 2.270 0.002 1 447 47 47 GLU C C 176.562 0.02 1 448 47 47 GLU CA C 56.525 0.02 1 449 47 47 GLU CB C 30.380 0.02 1 450 47 47 GLU CG C 36.177 0.02 1 451 47 47 GLU N N 124.050 0.02 1 452 48 48 LYS H H 8.461 0.002 1 453 48 48 LYS HA H 4.264 0.002 1 454 48 48 LYS HB2 H 1.801 0.002 2 455 48 48 LYS HB3 H 1.712 0.002 2 456 48 48 LYS HG2 H 1.437 0.002 2 457 48 48 LYS HG3 H 1.403 0.002 2 458 48 48 LYS HD2 H 1.629 0.002 1 459 48 48 LYS HD3 H 1.629 0.002 1 460 48 48 LYS HE2 H 2.940 0.002 1 461 48 48 LYS HE3 H 2.940 0.002 1 462 48 48 LYS C C 176.866 0.02 1 463 48 48 LYS CA C 56.578 0.02 1 464 48 48 LYS CB C 33.051 0.02 1 465 48 48 LYS CG C 24.803 0.02 1 466 48 48 LYS CD C 29.201 0.02 1 467 48 48 LYS CE C 42.211 0.02 1 468 48 48 LYS N N 122.981 0.02 1 469 49 49 SER H H 8.441 0.002 1 470 49 49 SER HA H 4.393 0.002 1 471 49 49 SER HB2 H 3.880 0.002 2 472 49 49 SER HB3 H 3.830 0.002 2 473 49 49 SER C C 174.885 0.02 1 474 49 49 SER CA C 58.524 0.02 1 475 49 49 SER CB C 63.785 0.02 1 476 49 49 SER N N 117.198 0.02 1 477 50 50 ARG H H 8.565 0.002 1 478 50 50 ARG HA H 4.391 0.002 1 479 50 50 ARG HB2 H 1.863 0.002 2 480 50 50 ARG HB3 H 1.745 0.002 2 481 50 50 ARG HG2 H 1.642 0.002 2 482 50 50 ARG HG3 H 1.593 0.002 2 483 50 50 ARG HD2 H 3.137 0.002 1 484 50 50 ARG HD3 H 3.137 0.002 1 485 50 50 ARG C C 176.613 0.02 1 486 50 50 ARG CA C 56.394 0.02 1 487 50 50 ARG CB C 30.929 0.02 1 488 50 50 ARG CG C 27.284 0.02 1 489 50 50 ARG CD C 43.374 0.02 1 490 50 50 ARG N N 123.551 0.02 1 491 51 51 THR H H 8.244 0.002 1 492 51 51 THR HA H 4.331 0.002 1 493 51 51 THR HB H 4.208 0.002 1 494 51 51 THR HG2 H 1.177 0.002 1 495 51 51 THR C C 174.479 0.02 1 496 51 51 THR CA C 61.497 0.02 1 497 51 51 THR CB C 69.908 0.02 1 498 51 51 THR CG2 C 21.534 0.02 1 499 51 51 THR N N 114.822 0.02 1 500 52 52 ALA H H 8.386 0.002 1 501 52 52 ALA HA H 4.336 0.002 1 502 52 52 ALA HB H 1.389 0.002 1 503 52 52 ALA C C 177.781 0.02 1 504 52 52 ALA CA C 52.544 0.02 1 505 52 52 ALA CB C 19.280 0.02 1 506 52 52 ALA N N 126.415 0.02 1 507 53 53 SER H H 8.414 0.002 1 508 53 53 SER HA H 4.486 0.002 1 509 53 53 SER HB2 H 3.905 0.002 2 510 53 53 SER HB3 H 3.836 0.002 2 511 53 53 SER C C 174.883 0.02 1 512 53 53 SER CA C 58.181 0.02 1 513 53 53 SER CB C 63.923 0.02 1 514 53 53 SER N N 115.413 0.02 1 515 54 54 SER H H 8.445 0.002 1 516 54 54 SER HA H 4.354 0.002 1 517 54 54 SER HB2 H 3.836 0.002 2 518 54 54 SER HB3 H 3.748 0.002 2 519 54 54 SER C C 175.038 0.02 1 520 54 54 SER CA C 58.787 0.02 1 521 54 54 SER CB C 63.905 0.02 1 522 54 54 SER N N 117.955 0.02 1 523 55 55 GLY H H 8.404 0.002 1 524 55 55 GLY HA2 H 3.924 0.002 1 525 55 55 GLY HA3 H 3.924 0.002 1 526 55 55 GLY C C 173.769 0.02 1 527 55 55 GLY CA C 45.266 0.02 1 528 55 55 GLY N N 110.412 0.02 1 529 56 56 ASP H H 8.204 0.002 1 530 56 56 ASP HA H 4.557 0.002 1 531 56 56 ASP HB2 H 2.613 0.002 2 532 56 56 ASP HB3 H 2.515 0.002 2 533 56 56 ASP C C 176.156 0.02 1 534 56 56 ASP CA C 54.219 0.02 1 535 56 56 ASP CB C 41.171 0.02 1 536 56 56 ASP N N 120.338 0.02 1 537 57 57 TYR H H 8.147 0.002 1 538 57 57 TYR HA H 4.455 0.002 1 539 57 57 TYR HB2 H 2.998 0.002 2 540 57 57 TYR HB3 H 2.915 0.002 2 541 57 57 TYR C C 175.701 0.02 1 542 57 57 TYR CA C 58.033 0.02 1 543 57 57 TYR CB C 38.556 0.02 1 544 57 57 TYR N N 120.702 0.02 1 545 58 58 ASN H H 8.403 0.002 1 546 58 58 ASN HA H 4.613 0.002 1 547 58 58 ASN HB2 H 2.793 0.002 2 548 58 58 ASN HB3 H 2.686 0.002 2 549 58 58 ASN HD21 H 7.580 0.002 1 550 58 58 ASN C C 175.343 0.02 1 551 58 58 ASN CA C 53.082 0.02 1 552 58 58 ASN CB C 38.784 0.02 1 553 58 58 ASN N N 120.399 0.02 1 554 59 59 LYS H H 8.250 0.002 1 555 59 59 LYS HA H 4.201 0.002 1 556 59 59 LYS HB2 H 1.808 0.002 2 557 59 59 LYS HB3 H 1.711 0.002 2 558 59 59 LYS HG2 H 1.377 0.002 2 559 59 59 LYS HG3 H 1.334 0.002 2 560 59 59 LYS HD2 H 1.620 0.002 1 561 59 59 LYS HD3 H 1.620 0.002 1 562 59 59 LYS HE2 H 2.927 0.002 1 563 59 59 LYS HE3 H 2.927 0.002 1 564 59 59 LYS C C 176.461 0.02 1 565 59 59 LYS CA C 56.826 0.02 1 566 59 59 LYS CB C 32.814 0.02 1 567 59 59 LYS CG C 24.750 0.02 1 568 59 59 LYS CD C 29.212 0.02 1 569 59 59 LYS CE C 42.212 0.02 1 570 59 59 LYS N N 121.934 0.02 1 571 60 60 ASN H H 8.438 0.002 1 572 60 60 ASN HA H 4.614 0.002 1 573 60 60 ASN HB2 H 2.738 0.002 1 574 60 60 ASN HB3 H 2.738 0.002 1 575 60 60 ASN HD21 H 7.568 0.002 1 576 60 60 ASN C C 175.263 0.02 1 577 60 60 ASN CA C 53.417 0.02 1 578 60 60 ASN CB C 38.713 0.02 1 579 60 60 ASN N N 118.992 0.02 1 580 61 61 GLN H H 8.223 0.002 1 581 61 61 GLN HA H 4.170 0.002 1 582 61 61 GLN HB2 H 1.831 0.002 1 583 61 61 GLN HB3 H 1.831 0.002 1 584 61 61 GLN HG2 H 2.089 0.002 1 585 61 61 GLN HG3 H 2.089 0.002 1 586 61 61 GLN HE21 H 7.334 0.002 1 587 61 61 GLN C C 175.256 0.02 1 588 61 61 GLN CA C 55.938 0.02 1 589 61 61 GLN CB C 29.500 0.02 1 590 61 61 GLN CG C 33.570 0.02 1 591 61 61 GLN N N 120.386 0.02 1 592 62 62 TYR H H 8.230 0.002 1 593 62 62 TYR HA H 4.477 0.002 1 594 62 62 TYR HB2 H 2.891 0.002 2 595 62 62 TYR HB3 H 2.809 0.002 2 596 62 62 TYR C C 175.438 0.02 1 597 62 62 TYR CA C 57.796 0.02 1 598 62 62 TYR CB C 38.923 0.02 1 599 62 62 TYR N N 121.221 0.02 1 600 63 63 TYR H H 8.192 0.002 1 601 63 63 TYR HA H 4.537 0.002 1 602 63 63 TYR HB2 H 3.023 0.002 2 603 63 63 TYR HB3 H 2.798 0.002 2 604 63 63 TYR C C 175.999 0.02 1 605 63 63 TYR CA C 57.810 0.02 1 606 63 63 TYR CB C 38.919 0.02 1 607 63 63 TYR N N 122.332 0.02 1 608 64 64 GLY H H 7.875 0.002 1 609 64 64 GLY HA2 H 3.843 0.002 1 610 64 64 GLY HA3 H 3.843 0.002 1 611 64 64 GLY C C 173.768 0.02 1 612 64 64 GLY CA C 45.137 0.02 1 613 64 64 GLY N N 109.903 0.02 1 614 65 65 ILE H H 8.071 0.002 1 615 65 65 ILE HA H 4.215 0.002 1 616 65 65 ILE HB H 1.826 0.002 1 617 65 65 ILE HG12 H 1.423 0.002 1 618 65 65 ILE HG13 H 1.139 0.002 1 619 65 65 ILE HG2 H 0.877 0.002 1 620 65 65 ILE HD1 H 0.829 0.002 1 621 65 65 ILE C C 176.713 0.02 1 622 65 65 ILE CA C 61.289 0.02 1 623 65 65 ILE CB C 38.841 0.02 1 624 65 65 ILE CG1 C 27.308 0.02 1 625 65 65 ILE CG2 C 17.463 0.02 1 626 65 65 ILE CD1 C 12.953 0.02 1 627 65 65 ILE N N 119.763 0.02 1 628 66 66 THR H H 8.283 0.002 1 629 66 66 THR HA H 4.340 0.002 1 630 66 66 THR HB H 4.194 0.002 1 631 66 66 THR HG2 H 1.166 0.002 1 632 66 66 THR C C 174.073 0.02 1 633 66 66 THR CA C 61.426 0.02 1 634 66 66 THR CB C 69.897 0.02 1 635 66 66 THR CG2 C 21.399 0.02 1 636 66 66 THR N N 117.980 0.02 1 637 67 67 ALA H H 8.299 0.002 1 638 67 67 ALA HA H 4.323 0.002 1 639 67 67 ALA HB H 1.336 0.002 1 640 67 67 ALA C C 177.628 0.02 1 641 67 67 ALA CA C 52.310 0.02 1 642 67 67 ALA CB C 19.567 0.02 1 643 67 67 ALA N N 126.410 0.02 1 644 68 68 GLY H H 8.191 0.002 1 645 68 68 GLY HA2 H 4.051 0.002 2 646 68 68 GLY HA3 H 3.986 0.002 2 647 68 68 GLY C C 171.531 0.02 1 648 68 68 GLY CA C 44.436 0.02 1 649 68 68 GLY N N 108.223 0.02 1 650 69 69 PRO HA H 4.312 0.002 1 651 69 69 PRO HB2 H 2.159 0.002 2 652 69 69 PRO HB3 H 1.738 0.002 2 653 69 69 PRO HG2 H 1.922 0.002 1 654 69 69 PRO HG3 H 1.922 0.002 1 655 69 69 PRO HD2 H 3.509 0.002 1 656 69 69 PRO HD3 H 3.509 0.002 1 657 69 69 PRO C C 176.763 0.02 1 658 69 69 PRO CA C 62.935 0.02 1 659 69 69 PRO CB C 32.169 0.02 1 660 69 69 PRO CG C 27.217 0.02 1 661 69 69 PRO CD C 49.702 0.02 1 662 70 70 ALA H H 8.427 0.002 1 663 70 70 ALA HA H 4.211 0.002 1 664 70 70 ALA HB H 1.273 0.002 1 665 70 70 ALA C C 177.324 0.02 1 666 70 70 ALA CA C 52.313 0.02 1 667 70 70 ALA CB C 18.963 0.02 1 668 70 70 ALA N N 123.990 0.02 1 669 71 71 TYR H H 8.029 0.002 1 670 71 71 TYR HA H 4.499 0.002 1 671 71 71 TYR HB2 H 2.952 0.002 2 672 71 71 TYR HB3 H 2.875 0.002 2 673 71 71 TYR C C 175.444 0.02 1 674 71 71 TYR CA C 57.528 0.02 1 675 71 71 TYR CB C 38.944 0.02 1 676 71 71 TYR N N 119.310 0.02 1 677 72 72 ARG H H 8.330 0.002 1 678 72 72 ARG HA H 4.317 0.002 1 679 72 72 ARG HB2 H 1.710 0.002 2 680 72 72 ARG HB3 H 1.619 0.002 2 681 72 72 ARG HG2 H 1.489 0.002 2 682 72 72 ARG HG3 H 1.453 0.002 2 683 72 72 ARG HD2 H 3.083 0.002 1 684 72 72 ARG HD3 H 3.083 0.002 1 685 72 72 ARG C C 175.801 0.02 1 686 72 72 ARG CA C 55.587 0.02 1 687 72 72 ARG CB C 31.086 0.02 1 688 72 72 ARG CG C 27.166 0.02 1 689 72 72 ARG CD C 43.339 0.02 1 690 72 72 ARG N N 123.579 0.02 1 691 73 73 ILE H H 8.305 0.002 1 692 73 73 ILE HA H 4.027 0.002 1 693 73 73 ILE HB H 1.727 0.002 1 694 73 73 ILE HG12 H 1.410 0.002 2 695 73 73 ILE HG13 H 1.103 0.002 2 696 73 73 ILE HG2 H 0.807 0.002 1 697 73 73 ILE HD1 H 0.802 0.002 1 698 73 73 ILE C C 175.900 0.02 1 699 73 73 ILE CA C 61.250 0.02 1 700 73 73 ILE CB C 38.777 0.02 1 701 73 73 ILE CG1 C 27.466 0.02 1 702 73 73 ILE CG2 C 17.429 0.02 1 703 73 73 ILE CD1 C 12.961 0.02 1 704 73 73 ILE N N 122.699 0.02 1 705 74 74 ASN H H 8.527 0.002 1 706 74 74 ASN HA H 4.572 0.002 1 707 74 74 ASN HB2 H 2.551 0.002 1 708 74 74 ASN HB3 H 2.551 0.002 1 709 74 74 ASN HD21 H 7.455 0.002 1 710 74 74 ASN HD22 H 7.174 0.002 1 711 74 74 ASN C C 174.885 0.02 1 712 74 74 ASN CA C 53.177 0.02 1 713 74 74 ASN CB C 38.768 0.02 1 714 74 74 ASN N N 122.370 0.02 1 715 75 75 ASP H H 8.240 0.002 1 716 75 75 ASP HA H 4.554 0.002 1 717 75 75 ASP HB2 H 2.607 0.002 2 718 75 75 ASP HB3 H 2.547 0.002 2 719 75 75 ASP C C 176.256 0.02 1 720 75 75 ASP CA C 54.114 0.02 1 721 75 75 ASP CB C 40.932 0.02 1 722 75 75 ASP N N 121.019 0.02 1 723 76 76 TRP H H 8.096 0.002 1 724 76 76 TRP HA H 4.467 0.002 1 725 76 76 TRP HB2 H 3.296 0.002 2 726 76 76 TRP HB3 H 3.221 0.002 2 727 76 76 TRP HD1 H 7.228 0.002 1 728 76 76 TRP HE1 H 10.720 0.002 1 729 76 76 TRP HE3 H 7.499 0.002 1 730 76 76 TRP HZ2 H 7.396 0.002 1 731 76 76 TRP HZ3 H 7.069 0.002 1 732 76 76 TRP HH2 H 7.156 0.002 1 733 76 76 TRP C C 176.560 0.02 1 734 76 76 TRP CA C 58.042 0.02 1 735 76 76 TRP CB C 29.359 0.02 1 736 76 76 TRP CD1 C 128.206 0.02 1 737 76 76 TRP CE3 C 121.796 0.02 1 738 76 76 TRP CZ2 C 115.599 0.02 1 739 76 76 TRP CZ3 C 122.927 0.02 1 740 76 76 TRP CH2 C 125.564 0.02 1 741 76 76 TRP N N 121.659 0.02 1 742 76 76 TRP NE1 N 129.435 0.02 1 743 77 77 ALA H H 8.121 0.002 1 744 77 77 ALA HA H 4.145 0.002 1 745 77 77 ALA HB H 1.239 0.002 1 746 77 77 ALA C C 178.185 0.02 1 747 77 77 ALA CA C 53.170 0.02 1 748 77 77 ALA CB C 18.886 0.02 1 749 77 77 ALA N N 123.476 0.02 1 750 78 78 SER H H 8.030 0.002 1 751 78 78 SER HA H 4.331 0.002 1 752 78 78 SER HB2 H 3.844 0.002 2 753 78 78 SER HB3 H 3.779 0.002 2 754 78 78 SER C C 175.088 0.02 1 755 78 78 SER CA C 58.876 0.02 1 756 78 78 SER CB C 63.656 0.02 1 757 78 78 SER N N 114.235 0.02 1 758 79 79 ILE H H 7.898 0.002 1 759 79 79 ILE HA H 4.010 0.002 1 760 79 79 ILE HB H 1.611 0.002 1 761 79 79 ILE HG12 H 1.137 0.002 2 762 79 79 ILE HG13 H 0.940 0.002 2 763 79 79 ILE HG2 H 0.566 0.002 1 764 79 79 ILE HD1 H 0.663 0.002 1 765 79 79 ILE C C 176.259 0.02 1 766 79 79 ILE CA C 61.957 0.02 1 767 79 79 ILE CB C 38.612 0.02 1 768 79 79 ILE CG1 C 27.036 0.02 1 769 79 79 ILE CG2 C 17.151 0.02 1 770 79 79 ILE CD1 C 13.166 0.02 1 771 79 79 ILE N N 121.357 0.02 1 772 80 80 TYR H H 8.106 0.002 1 773 80 80 TYR HA H 4.533 0.002 1 774 80 80 TYR HB2 H 3.041 0.002 2 775 80 80 TYR HB3 H 2.631 0.002 2 776 80 80 TYR C C 176.410 0.02 1 777 80 80 TYR CA C 58.000 0.02 1 778 80 80 TYR CB C 38.784 0.02 1 779 80 80 TYR N N 121.432 0.02 1 780 81 81 GLY H H 8.057 0.002 1 781 81 81 GLY HA2 H 3.890 0.002 1 782 81 81 GLY HA3 H 3.890 0.002 1 783 81 81 GLY C C 173.667 0.02 1 784 81 81 GLY CA C 45.136 0.02 1 785 81 81 GLY N N 109.675 0.02 1 786 82 82 VAL H H 8.004 0.002 1 787 82 82 VAL HA H 4.118 0.002 1 788 82 82 VAL HB H 1.989 0.002 1 789 82 82 VAL HG1 H 0.864 0.002 1 790 82 82 VAL HG2 H 0.864 0.002 1 791 82 82 VAL C C 176.260 0.02 1 792 82 82 VAL CA C 62.167 0.02 1 793 82 82 VAL CB C 32.900 0.02 1 794 82 82 VAL CG1 C 21.059 0.02 1 795 82 82 VAL CG2 C 20.471 0.02 1 796 82 82 VAL N N 119.301 0.02 1 797 83 83 VAL H H 8.281 0.002 1 798 83 83 VAL HA H 4.086 0.002 1 799 83 83 VAL HB H 1.983 0.002 1 800 83 83 VAL HG1 H 0.879 0.002 1 801 83 83 VAL HG2 H 0.879 0.002 1 802 83 83 VAL C C 176.563 0.02 1 803 83 83 VAL CA C 62.285 0.02 1 804 83 83 VAL CB C 32.895 0.02 1 805 83 83 VAL CG1 C 21.016 0.02 1 806 83 83 VAL CG2 C 20.505 0.02 1 807 83 83 VAL N N 123.984 0.02 1 808 84 84 GLY H H 8.433 0.002 1 809 84 84 GLY HA2 H 3.933 0.002 1 810 84 84 GLY HA3 H 3.933 0.002 1 811 84 84 GLY C C 173.969 0.02 1 812 84 84 GLY CA C 45.043 0.02 1 813 84 84 GLY N N 112.606 0.02 1 814 85 85 VAL H H 8.063 0.002 1 815 85 85 VAL HA H 4.078 0.002 1 816 85 85 VAL HB H 2.003 0.002 1 817 85 85 VAL HG1 H 0.850 0.002 1 818 85 85 VAL HG2 H 0.850 0.002 1 819 85 85 VAL C C 176.611 0.02 1 820 85 85 VAL CA C 62.286 0.02 1 821 85 85 VAL CB C 32.862 0.02 1 822 85 85 VAL CG1 C 20.992 0.02 1 823 85 85 VAL CG2 C 20.154 0.02 1 824 85 85 VAL N N 118.847 0.02 1 825 86 86 GLY H H 8.432 0.002 1 826 86 86 GLY HA2 H 3.855 0.002 1 827 86 86 GLY HA3 H 3.855 0.002 1 828 86 86 GLY C C 173.768 0.02 1 829 86 86 GLY CA C 45.083 0.02 1 830 86 86 GLY N N 111.892 0.02 1 831 87 87 TYR H H 8.129 0.002 1 832 87 87 TYR HA H 4.524 0.002 1 833 87 87 TYR HB2 H 3.026 0.002 2 834 87 87 TYR HB3 H 2.870 0.002 2 835 87 87 TYR C C 176.460 0.02 1 836 87 87 TYR CA C 58.014 0.02 1 837 87 87 TYR CB C 38.992 0.02 1 838 87 87 TYR N N 119.997 0.02 1 839 88 88 GLY H H 8.414 0.002 1 840 88 88 GLY HA2 H 3.837 0.002 1 841 88 88 GLY HA3 H 3.837 0.002 1 842 88 88 GLY C C 173.853 0.02 1 843 88 88 GLY CA C 45.138 0.02 1 844 88 88 GLY N N 110.506 0.02 1 845 89 89 LYS H H 8.126 0.002 1 846 89 89 LYS HA H 4.208 0.002 1 847 89 89 LYS HB2 H 1.617 0.002 2 848 89 89 LYS HB3 H 1.590 0.002 2 849 89 89 LYS HG2 H 1.228 0.002 2 850 89 89 LYS HG3 H 1.167 0.002 2 851 89 89 LYS HD2 H 1.548 0.002 1 852 89 89 LYS HD3 H 1.548 0.002 1 853 89 89 LYS HE2 H 2.892 0.002 1 854 89 89 LYS HE3 H 2.892 0.002 1 855 89 89 LYS C C 176.309 0.02 1 856 89 89 LYS CA C 56.306 0.02 1 857 89 89 LYS CB C 33.132 0.02 1 858 89 89 LYS CG C 24.617 0.02 1 859 89 89 LYS CD C 29.187 0.02 1 860 89 89 LYS CE C 42.204 0.02 1 861 89 89 LYS N N 120.931 0.02 1 862 90 90 PHE H H 8.352 0.002 1 863 90 90 PHE HA H 4.614 0.002 1 864 90 90 PHE HB2 H 3.105 0.002 2 865 90 90 PHE HB3 H 2.943 0.002 2 866 90 90 PHE C C 175.596 0.02 1 867 90 90 PHE CA C 57.485 0.02 1 868 90 90 PHE CB C 39.502 0.02 1 869 90 90 PHE N N 120.991 0.02 1 870 91 91 GLN H H 8.417 0.002 1 871 91 91 GLN HA H 4.370 0.002 1 872 91 91 GLN HB2 H 2.026 0.002 2 873 91 91 GLN HB3 H 1.913 0.002 2 874 91 91 GLN HG2 H 2.269 0.002 1 875 91 91 GLN HG3 H 2.269 0.002 1 876 91 91 GLN HE21 H 7.452 0.002 1 877 91 91 GLN HE22 H 6.865 0.002 1 878 91 91 GLN C C 175.800 0.02 1 879 91 91 GLN CA C 55.610 0.02 1 880 91 91 GLN CB C 29.837 0.02 1 881 91 91 GLN CG C 33.780 0.02 1 882 91 91 GLN N N 122.372 0.02 1 883 92 92 THR H H 8.344 0.002 1 884 92 92 THR HA H 4.388 0.002 1 885 92 92 THR HB H 4.218 0.002 1 886 92 92 THR HG2 H 1.173 0.002 1 887 92 92 THR C C 174.631 0.02 1 888 92 92 THR CA C 61.581 0.02 1 889 92 92 THR CB C 69.871 0.02 1 890 92 92 THR CG2 C 21.501 0.02 1 891 92 92 THR N N 115.803 0.02 1 892 93 93 THR H H 8.229 0.002 1 893 93 93 THR HA H 4.310 0.002 1 894 93 93 THR HB H 4.136 0.002 1 895 93 93 THR HG2 H 1.063 0.002 1 896 93 93 THR C C 174.175 0.02 1 897 93 93 THR CA C 61.965 0.02 1 898 93 93 THR CB C 69.878 0.02 1 899 93 93 THR CG2 C 21.372 0.02 1 900 93 93 THR N N 116.049 0.02 1 901 94 94 GLU H H 8.407 0.002 1 902 94 94 GLU HA H 4.192 0.002 1 903 94 94 GLU HB2 H 1.874 0.002 2 904 94 94 GLU HB3 H 1.785 0.002 2 905 94 94 GLU HG2 H 2.146 0.002 2 906 94 94 GLU HG3 H 2.058 0.002 2 907 94 94 GLU C C 175.672 0.02 1 908 94 94 GLU CA C 56.332 0.02 1 909 94 94 GLU CB C 30.606 0.02 1 910 94 94 GLU CG C 36.111 0.02 1 911 94 94 GLU N N 123.484 0.02 1 912 95 95 TYR H H 8.279 0.002 1 913 95 95 TYR HA H 4.456 0.002 1 914 95 95 TYR HB2 H 2.868 0.002 2 915 95 95 TYR HB3 H 2.789 0.002 2 916 95 95 TYR C C 173.956 0.02 1 917 95 95 TYR CA C 55.705 0.02 1 918 95 95 TYR CB C 38.250 0.02 1 919 95 95 TYR N N 121.878 0.02 1 920 96 96 PRO HA H 4.411 0.002 1 921 96 96 PRO HB2 H 2.140 0.002 2 922 96 96 PRO HB3 H 1.709 0.002 2 923 96 96 PRO HG2 H 1.912 0.002 1 924 96 96 PRO HG3 H 1.912 0.002 1 925 96 96 PRO HD2 H 3.679 0.002 2 926 96 96 PRO HD3 H 3.460 0.002 2 927 96 96 PRO C C 176.765 0.02 1 928 96 96 PRO CA C 63.062 0.02 1 929 96 96 PRO CB C 32.101 0.02 1 930 96 96 PRO CG C 27.398 0.02 1 931 96 96 PRO CD C 50.627 0.02 1 932 97 97 THR H H 8.223 0.002 1 933 97 97 THR HA H 4.276 0.002 1 934 97 97 THR HB H 4.135 0.002 1 935 97 97 THR HG2 H 1.144 0.002 1 936 97 97 THR C C 174.277 0.02 1 937 97 97 THR CA C 61.480 0.02 1 938 97 97 THR CB C 70.000 0.02 1 939 97 97 THR CG2 C 21.454 0.02 1 940 97 97 THR N N 114.194 0.02 1 941 98 98 TYR H H 8.204 0.002 1 942 98 98 TYR HA H 4.493 0.002 1 943 98 98 TYR HB2 H 3.023 0.002 2 944 98 98 TYR HB3 H 2.792 0.002 2 945 98 98 TYR C C 175.444 0.02 1 946 98 98 TYR CA C 57.446 0.02 1 947 98 98 TYR CB C 38.935 0.02 1 948 98 98 TYR N N 122.382 0.02 1 949 99 99 LYS H H 8.356 0.002 1 950 99 99 LYS HA H 4.241 0.002 1 951 99 99 LYS HB2 H 1.702 0.002 2 952 99 99 LYS HB3 H 1.618 0.002 2 953 99 99 LYS HG2 H 1.302 0.002 2 954 99 99 LYS HG3 H 1.262 0.002 2 955 99 99 LYS HD2 H 1.580 0.002 1 956 99 99 LYS HD3 H 1.580 0.002 1 957 99 99 LYS HE2 H 2.898 0.002 1 958 99 99 LYS HE3 H 2.898 0.002 1 959 99 99 LYS C C 175.951 0.02 1 960 99 99 LYS CA C 56.033 0.02 1 961 99 99 LYS CB C 33.323 0.02 1 962 99 99 LYS CG C 24.715 0.02 1 963 99 99 LYS CD C 29.211 0.02 1 964 99 99 LYS CE C 42.173 0.02 1 965 99 99 LYS N N 123.876 0.02 1 966 100 100 HIS H H 8.623 0.002 1 967 100 100 HIS HA H 4.604 0.002 1 968 100 100 HIS HB2 H 3.156 0.002 2 969 100 100 HIS HB3 H 3.067 0.002 2 970 100 100 HIS HD2 H 7.117 0.002 1 971 100 100 HIS HE1 H 8.252 0.002 1 972 100 100 HIS C C 174.277 0.02 1 973 100 100 HIS CA C 55.456 0.02 1 974 100 100 HIS CB C 29.660 0.02 1 975 100 100 HIS CD2 C 121.074 0.02 1 976 100 100 HIS CE1 C 138.164 0.02 1 977 100 100 HIS N N 121.099 0.02 1 978 101 101 ASP H H 8.603 0.002 1 979 101 101 ASP HA H 4.668 0.002 1 980 101 101 ASP HB2 H 2.724 0.002 2 981 101 101 ASP HB3 H 2.633 0.002 2 982 101 101 ASP C C 176.511 0.02 1 983 101 101 ASP CA C 54.195 0.02 1 984 101 101 ASP CB C 41.364 0.02 1 985 101 101 ASP N N 122.568 0.02 1 986 102 102 THR H H 8.270 0.002 1 987 102 102 THR HA H 4.349 0.002 1 988 102 102 THR HB H 4.314 0.002 1 989 102 102 THR HG2 H 1.141 0.002 1 990 102 102 THR C C 174.895 0.02 1 991 102 102 THR CA C 61.594 0.02 1 992 102 102 THR CB C 69.562 0.02 1 993 102 102 THR CG2 C 21.474 0.02 1 994 102 102 THR N N 114.198 0.02 1 995 103 103 SER H H 8.448 0.002 1 996 103 103 SER HA H 4.450 0.002 1 997 103 103 SER HB2 H 3.920 0.002 2 998 103 103 SER HB3 H 3.842 0.002 2 999 103 103 SER C C 174.155 0.02 1 1000 103 103 SER CA C 58.800 0.02 1 1001 103 103 SER CB C 63.843 0.02 1 1002 103 103 SER N N 117.940 0.02 1 1003 104 104 ASP H H 8.307 0.002 1 1004 104 104 ASP HA H 4.559 0.002 1 1005 104 104 ASP HB2 H 2.610 0.002 2 1006 104 104 ASP HB3 H 2.517 0.002 2 1007 104 104 ASP C C 176.099 0.02 1 1008 104 104 ASP CA C 54.177 0.02 1 1009 104 104 ASP CB C 41.029 0.02 1 1010 104 104 ASP N N 122.040 0.02 1 1011 105 105 TYR H H 8.174 0.002 1 1012 105 105 TYR HA H 4.435 0.002 1 1013 105 105 TYR HB2 H 3.002 0.002 2 1014 105 105 TYR HB3 H 2.832 0.002 2 1015 105 105 TYR C C 176.451 0.02 1 1016 105 105 TYR CA C 58.153 0.02 1 1017 105 105 TYR CB C 38.514 0.02 1 1018 105 105 TYR N N 120.796 0.02 1 1019 106 106 GLY H H 8.286 0.002 1 1020 106 106 GLY HA2 H 3.822 0.002 2 1021 106 106 GLY HA3 H 3.767 0.002 2 1022 106 106 GLY C C 173.818 0.02 1 1023 106 106 GLY CA C 45.169 0.02 1 1024 106 106 GLY N N 109.711 0.02 1 1025 107 107 PHE H H 8.046 0.002 1 1026 107 107 PHE HA H 4.537 0.002 1 1027 107 107 PHE HB2 H 2.981 0.002 2 1028 107 107 PHE HB3 H 2.914 0.002 2 1029 107 107 PHE C C 175.800 0.02 1 1030 107 107 PHE CA C 57.809 0.02 1 1031 107 107 PHE CB C 39.744 0.02 1 1032 107 107 PHE N N 120.014 0.02 1 1033 108 108 SER H H 8.262 0.002 1 1034 108 108 SER HA H 4.398 0.002 1 1035 108 108 SER HB2 H 3.729 0.002 1 1036 108 108 SER HB3 H 3.729 0.002 1 1037 108 108 SER C C 174.123 0.02 1 1038 108 108 SER CA C 57.946 0.02 1 1039 108 108 SER CB C 63.881 0.02 1 1040 108 108 SER N N 117.415 0.02 1 1041 109 109 TYR H H 8.253 0.002 1 1042 109 109 TYR HA H 4.463 0.002 1 1043 109 109 TYR HB2 H 3.026 0.002 2 1044 109 109 TYR HB3 H 2.890 0.002 2 1045 109 109 TYR C C 176.460 0.02 1 1046 109 109 TYR CA C 58.375 0.02 1 1047 109 109 TYR CB C 38.760 0.02 1 1048 109 109 TYR N N 122.632 0.02 1 1049 110 110 GLY H H 8.347 0.002 1 1050 110 110 GLY HA2 H 3.887 0.002 2 1051 110 110 GLY HA3 H 3.817 0.002 2 1052 110 110 GLY C C 173.790 0.02 1 1053 110 110 GLY CA C 45.263 0.02 1 1054 110 110 GLY N N 110.331 0.02 1 1055 111 111 ALA H H 8.145 0.002 1 1056 111 111 ALA HA H 4.275 0.002 1 1057 111 111 ALA HB H 1.345 0.002 1 1058 111 111 ALA C C 178.191 0.02 1 1059 111 111 ALA CA C 52.611 0.02 1 1060 111 111 ALA CB C 19.184 0.02 1 1061 111 111 ALA N N 123.727 0.02 1 1062 112 112 GLY H H 8.382 0.002 1 1063 112 112 GLY HA2 H 3.893 0.002 1 1064 112 112 GLY HA3 H 3.893 0.002 1 1065 112 112 GLY C C 174.175 0.02 1 1066 112 112 GLY CA C 45.143 0.02 1 1067 112 112 GLY N N 107.866 0.02 1 1068 113 113 LEU H H 8.076 0.002 1 1069 113 113 LEU HA H 4.277 0.002 1 1070 113 113 LEU HB2 H 1.551 0.002 2 1071 113 113 LEU HB3 H 1.445 0.002 2 1072 113 113 LEU HG H 1.527 0.002 1 1073 113 113 LEU HD1 H 0.863 0.002 2 1074 113 113 LEU HD2 H 0.809 0.002 2 1075 113 113 LEU C C 177.320 0.02 1 1076 113 113 LEU CA C 55.082 0.02 1 1077 113 113 LEU CB C 42.319 0.02 1 1078 113 113 LEU CG C 27.139 0.02 1 1079 113 113 LEU CD1 C 24.937 0.02 1 1080 113 113 LEU CD2 C 23.267 0.02 1 1081 113 113 LEU N N 121.427 0.02 1 1082 114 114 GLN H H 8.487 0.002 1 1083 114 114 GLN HA H 4.264 0.002 1 1084 114 114 GLN HB2 H 1.962 0.002 2 1085 114 114 GLN HB3 H 1.873 0.002 2 1086 114 114 GLN HG2 H 2.245 0.002 2 1087 114 114 GLN HG3 H 2.191 0.002 2 1088 114 114 GLN HE21 H 7.438 0.002 1 1089 114 114 GLN C C 175.443 0.02 1 1090 114 114 GLN CA C 55.599 0.02 1 1091 114 114 GLN CB C 29.556 0.02 1 1092 114 114 GLN CG C 33.726 0.02 1 1093 114 114 GLN N N 121.138 0.02 1 1094 115 115 PHE H H 8.348 0.002 1 1095 115 115 PHE HA H 4.553 0.002 1 1096 115 115 PHE HB2 H 2.985 0.002 2 1097 115 115 PHE HB3 H 2.943 0.002 2 1098 115 115 PHE C C 174.735 0.02 1 1099 115 115 PHE CA C 57.462 0.02 1 1100 115 115 PHE CB C 39.856 0.02 1 1101 115 115 PHE N N 121.961 0.02 1 1102 116 116 ASN H H 8.563 0.002 1 1103 116 116 ASN HA H 4.897 0.002 1 1104 116 116 ASN HB2 H 2.786 0.002 2 1105 116 116 ASN HB3 H 2.584 0.002 2 1106 116 116 ASN HD21 H 7.604 0.002 1 1107 116 116 ASN HD22 H 6.747 0.002 1 1108 116 116 ASN C C 173.250 0.02 1 1109 116 116 ASN CA C 50.479 0.02 1 1110 116 116 ASN CB C 39.038 0.02 1 1111 116 116 ASN N N 122.792 0.02 1 1112 117 117 PRO HA H 4.278 0.002 1 1113 117 117 PRO HB2 H 2.232 0.002 2 1114 117 117 PRO HB3 H 1.922 0.002 2 1115 117 117 PRO HG2 H 1.919 0.002 1 1116 117 117 PRO HG3 H 1.919 0.002 1 1117 117 117 PRO HD2 H 3.654 0.002 2 1118 117 117 PRO HD3 H 3.519 0.002 2 1119 117 117 PRO C C 176.961 0.02 1 1120 117 117 PRO CA C 63.402 0.02 1 1121 117 117 PRO CB C 32.194 0.02 1 1122 117 117 PRO CG C 27.241 0.02 1 1123 117 117 PRO CD C 50.715 0.02 1 1124 118 118 MET H H 8.302 0.002 1 1125 118 118 MET HA H 4.380 0.002 1 1126 118 118 MET HB2 H 2.056 0.002 2 1127 118 118 MET HB3 H 1.957 0.002 2 1128 118 118 MET HG2 H 2.586 0.002 2 1129 118 118 MET HG3 H 2.462 0.002 2 1130 118 118 MET HE H 0.866 0.002 1 1131 118 118 MET C C 176.403 0.02 1 1132 118 118 MET CA C 55.442 0.02 1 1133 118 118 MET CB C 32.740 0.02 1 1134 118 118 MET CG C 32.306 0.02 1 1135 118 118 MET N N 118.880 0.02 1 1136 119 119 GLU H H 8.160 0.002 1 1137 119 119 GLU HA H 4.218 0.002 1 1138 119 119 GLU HB2 H 1.993 0.002 2 1139 119 119 GLU HB3 H 1.885 0.002 2 1140 119 119 GLU HG2 H 2.220 0.002 1 1141 119 119 GLU HG3 H 2.202 0.002 1 1142 119 119 GLU C C 176.052 0.02 1 1143 119 119 GLU CA C 56.530 0.02 1 1144 119 119 GLU CB C 30.543 0.02 1 1145 119 119 GLU CG C 36.069 0.02 1 1146 119 119 GLU N N 121.125 0.02 1 1147 120 120 ASN H H 8.513 0.002 1 1148 120 120 ASN HA H 4.692 0.002 1 1149 120 120 ASN HB2 H 2.802 0.002 2 1150 120 120 ASN HB3 H 2.668 0.002 2 1151 120 120 ASN HD21 H 7.568 0.002 1 1152 120 120 ASN C C 175.089 0.02 1 1153 120 120 ASN CA C 53.109 0.02 1 1154 120 120 ASN CB C 38.790 0.02 1 1155 120 120 ASN N N 120.021 0.02 1 1156 121 121 VAL H H 8.079 0.002 1 1157 121 121 VAL HA H 4.068 0.002 1 1158 121 121 VAL HB H 2.013 0.002 1 1159 121 121 VAL HG1 H 0.867 0.002 1 1160 121 121 VAL HG2 H 0.867 0.002 1 1161 121 121 VAL C C 175.646 0.02 1 1162 121 121 VAL CA C 62.052 0.02 1 1163 121 121 VAL CB C 32.854 0.02 1 1164 121 121 VAL CG1 C 20.985 0.02 1 1165 121 121 VAL CG2 C 20.254 0.02 1 1166 121 121 VAL N N 120.377 0.02 1 1167 122 122 ALA H H 8.374 0.002 1 1168 122 122 ALA HA H 4.286 0.002 1 1169 122 122 ALA HB H 1.338 0.002 1 1170 122 122 ALA C C 177.578 0.02 1 1171 122 122 ALA CA C 52.222 0.02 1 1172 122 122 ALA CB C 19.082 0.02 1 1173 122 122 ALA N N 127.618 0.02 1 1174 123 123 LEU H H 8.210 0.002 1 1175 123 123 LEU HA H 4.234 0.002 1 1176 123 123 LEU HB2 H 1.536 0.002 2 1177 123 123 LEU HB3 H 1.363 0.002 2 1178 123 123 LEU HG H 1.487 0.002 1 1179 123 123 LEU HD1 H 0.865 0.002 2 1180 123 123 LEU HD2 H 0.789 0.002 2 1181 123 123 LEU C C 176.867 0.02 1 1182 123 123 LEU CA C 54.974 0.02 1 1183 123 123 LEU CB C 42.460 0.02 1 1184 123 123 LEU CG C 27.151 0.02 1 1185 123 123 LEU CD1 C 24.988 0.02 1 1186 123 123 LEU CD2 C 23.229 0.02 1 1187 123 123 LEU N N 122.012 0.02 1 1188 124 124 ASP H H 8.321 0.002 1 1189 124 124 ASP HA H 4.549 0.002 1 1190 124 124 ASP HB2 H 2.627 0.002 2 1191 124 124 ASP HB3 H 2.537 0.002 2 1192 124 124 ASP C C 176.003 0.02 1 1193 124 124 ASP CA C 53.829 0.02 1 1194 124 124 ASP CB C 41.240 0.02 1 1195 124 124 ASP N N 120.645 0.02 1 1196 125 125 PHE H H 8.260 0.002 1 1197 125 125 PHE HA H 4.539 0.002 1 1198 125 125 PHE HB2 H 3.075 0.002 2 1199 125 125 PHE HB3 H 2.916 0.002 2 1200 125 125 PHE C C 175.904 0.02 1 1201 125 125 PHE CA C 57.948 0.02 1 1202 125 125 PHE CB C 39.455 0.02 1 1203 125 125 PHE N N 121.420 0.02 1 1204 126 126 SER H H 8.320 0.002 1 1205 126 126 SER HA H 4.340 0.002 1 1206 126 126 SER HB2 H 3.817 0.002 2 1207 126 126 SER HB3 H 3.747 0.002 2 1208 126 126 SER C C 174.634 0.02 1 1209 126 126 SER CA C 58.641 0.02 1 1210 126 126 SER CB C 63.740 0.02 1 1211 126 126 SER N N 117.259 0.02 1 1212 127 127 TYR H H 8.209 0.002 1 1213 127 127 TYR HA H 4.438 0.002 1 1214 127 127 TYR HB2 H 2.948 0.002 2 1215 127 127 TYR HB3 H 2.849 0.002 2 1216 127 127 TYR C C 176.262 0.02 1 1217 127 127 TYR CA C 58.616 0.02 1 1218 127 127 TYR CB C 38.562 0.02 1 1219 127 127 TYR N N 122.563 0.02 1 1220 128 128 GLU H H 8.379 0.002 1 1221 128 128 GLU HA H 4.151 0.002 1 1222 128 128 GLU HB2 H 1.974 0.002 2 1223 128 128 GLU HB3 H 1.895 0.002 2 1224 128 128 GLU HG2 H 2.225 0.002 1 1225 128 128 GLU HG3 H 2.225 0.002 1 1226 128 128 GLU C C 176.866 0.02 1 1227 128 128 GLU CA C 57.004 0.02 1 1228 128 128 GLU CB C 30.113 0.02 1 1229 128 128 GLU CG C 36.131 0.02 1 1230 128 128 GLU N N 121.773 0.02 1 1231 129 129 GLN H H 8.318 0.002 1 1232 129 129 GLN HA H 4.215 0.002 1 1233 129 129 GLN HB2 H 2.076 0.002 2 1234 129 129 GLN HB3 H 1.956 0.002 2 1235 129 129 GLN HG2 H 2.330 0.002 1 1236 129 129 GLN HG3 H 2.330 0.002 1 1237 129 129 GLN HE21 H 6.891 0.002 1 1238 129 129 GLN C C 176.408 0.02 1 1239 129 129 GLN CA C 56.298 0.02 1 1240 129 129 GLN CB C 29.325 0.02 1 1241 129 129 GLN CG C 33.878 0.02 1 1242 129 129 GLN N N 120.848 0.02 1 1243 130 130 SER H H 8.308 0.002 1 1244 130 130 SER HA H 4.370 0.002 1 1245 130 130 SER HB2 H 3.870 0.002 2 1246 130 130 SER HB3 H 3.829 0.002 2 1247 130 130 SER C C 174.734 0.02 1 1248 130 130 SER CA C 58.819 0.02 1 1249 130 130 SER CB C 63.660 0.02 1 1250 130 130 SER N N 116.265 0.02 1 1251 131 131 ARG H H 8.263 0.002 1 1252 131 131 ARG HA H 4.310 0.002 1 1253 131 131 ARG HB2 H 1.803 0.002 2 1254 131 131 ARG HB3 H 1.696 0.002 2 1255 131 131 ARG HG2 H 1.584 0.002 2 1256 131 131 ARG HG3 H 1.537 0.002 2 1257 131 131 ARG HD2 H 3.089 0.002 1 1258 131 131 ARG HD3 H 3.089 0.002 1 1259 131 131 ARG C C 176.307 0.02 1 1260 131 131 ARG CA C 56.197 0.02 1 1261 131 131 ARG CB C 30.823 0.02 1 1262 131 131 ARG CG C 27.185 0.02 1 1263 131 131 ARG CD C 43.359 0.02 1 1264 131 131 ARG N N 122.951 0.02 1 1265 132 132 ILE H H 8.159 0.002 1 1266 132 132 ILE HA H 4.083 0.002 1 1267 132 132 ILE HB H 1.783 0.002 1 1268 132 132 ILE HG12 H 1.444 0.002 2 1269 132 132 ILE HG13 H 1.137 0.002 2 1270 132 132 ILE HG2 H 0.850 0.002 1 1271 132 132 ILE HD1 H 0.807 0.002 1 1272 132 132 ILE C C 176.228 0.02 1 1273 132 132 ILE CA C 61.224 0.02 1 1274 132 132 ILE CB C 38.519 0.02 1 1275 132 132 ILE CG1 C 27.424 0.02 1 1276 132 132 ILE CG2 C 17.344 0.02 1 1277 132 132 ILE CD1 C 12.851 0.02 1 1278 132 132 ILE N N 121.927 0.02 1 1279 133 133 ARG H H 8.517 0.002 1 1280 133 133 ARG HA H 4.358 0.002 1 1281 133 133 ARG HB2 H 1.807 0.002 2 1282 133 133 ARG HB3 H 1.711 0.002 2 1283 133 133 ARG HG2 H 1.619 0.002 2 1284 133 133 ARG HG3 H 1.570 0.002 2 1285 133 133 ARG HD2 H 3.115 0.002 1 1286 133 133 ARG HD3 H 3.115 0.002 1 1287 133 133 ARG C C 176.308 0.02 1 1288 133 133 ARG CA C 55.937 0.02 1 1289 133 133 ARG CB C 31.084 0.02 1 1290 133 133 ARG CG C 27.203 0.02 1 1291 133 133 ARG CD C 43.404 0.02 1 1292 133 133 ARG N N 125.840 0.02 1 1293 134 134 SER H H 8.483 0.002 1 1294 134 134 SER HA H 4.455 0.002 1 1295 134 134 SER HB2 H 3.841 0.002 1 1296 134 134 SER HB3 H 3.841 0.002 1 1297 134 134 SER C C 174.631 0.02 1 1298 134 134 SER CA C 58.418 0.02 1 1299 134 134 SER CB C 63.769 0.02 1 1300 134 134 SER N N 118.218 0.02 1 1301 135 135 VAL H H 8.199 0.002 1 1302 135 135 VAL HA H 4.144 0.002 1 1303 135 135 VAL HB H 2.060 0.002 1 1304 135 135 VAL HG1 H 0.875 0.002 1 1305 135 135 VAL HG2 H 0.875 0.002 1 1306 135 135 VAL C C 175.671 0.02 1 1307 135 135 VAL CA C 62.014 0.02 1 1308 135 135 VAL CB C 32.927 0.02 1 1309 135 135 VAL CG1 C 21.034 0.02 1 1310 135 135 VAL CG2 C 19.889 0.02 1 1311 135 135 VAL N N 120.686 0.02 1 1312 136 136 ASP H H 8.400 0.002 1 1313 136 136 ASP HA H 4.662 0.002 1 1314 136 136 ASP HB2 H 2.715 0.002 2 1315 136 136 ASP HB3 H 2.584 0.002 2 1316 136 136 ASP C C 176.359 0.02 1 1317 136 136 ASP CA C 54.182 0.02 1 1318 136 136 ASP CB C 41.348 0.02 1 1319 136 136 ASP N N 123.723 0.02 1 1320 137 137 VAL H H 8.141 0.002 1 1321 137 137 VAL HA H 4.072 0.002 1 1322 137 137 VAL HB H 2.106 0.002 1 1323 137 137 VAL HG1 H 0.891 0.002 1 1324 137 137 VAL HG2 H 0.891 0.002 1 1325 137 137 VAL C C 176.614 0.02 1 1326 137 137 VAL CA C 62.453 0.02 1 1327 137 137 VAL CB C 32.653 0.02 1 1328 137 137 VAL CG1 C 21.033 0.02 1 1329 137 137 VAL CG2 C 19.990 0.02 1 1330 137 137 VAL N N 119.949 0.02 1 1331 138 138 GLY H H 8.444 0.002 1 1332 138 138 GLY HA2 H 3.916 0.002 1 1333 138 138 GLY HA3 H 3.916 0.002 1 1334 138 138 GLY C C 174.226 0.02 1 1335 138 138 GLY CA C 45.263 0.02 1 1336 138 138 GLY N N 111.433 0.02 1 1337 139 139 THR H H 8.048 0.002 1 1338 139 139 THR HA H 4.306 0.002 1 1339 139 139 THR HB H 4.097 0.002 1 1340 139 139 THR HG2 H 1.115 0.002 1 1341 139 139 THR C C 174.125 0.02 1 1342 139 139 THR CA C 61.923 0.02 1 1343 139 139 THR CB C 69.981 0.02 1 1344 139 139 THR CG2 C 21.520 0.02 1 1345 139 139 THR N N 114.039 0.02 1 1346 140 140 TRP H H 8.350 0.002 1 1347 140 140 TRP HA H 4.541 0.002 1 1348 140 140 TRP HB2 H 3.200 0.002 2 1349 140 140 TRP HB3 H 3.110 0.002 2 1350 140 140 TRP HD1 H 7.072 0.002 1 1351 140 140 TRP HE1 H 10.084 0.002 1 1352 140 140 TRP HE3 H 7.356 0.002 1 1353 140 140 TRP HZ2 H 7.400 0.002 1 1354 140 140 TRP HZ3 H 7.035 0.002 1 1355 140 140 TRP HH2 H 7.146 0.002 1 1356 140 140 TRP C C 175.702 0.02 1 1357 140 140 TRP CA C 57.545 0.02 1 1358 140 140 TRP CB C 29.508 0.02 1 1359 140 140 TRP CD1 C 128.123 0.02 1 1360 140 140 TRP CE3 C 121.764 0.02 1 1361 140 140 TRP CZ2 C 115.409 0.02 1 1362 140 140 TRP CZ3 C 122.954 0.02 1 1363 140 140 TRP CH2 C 125.447 0.02 1 1364 140 140 TRP N N 124.703 0.02 1 1365 140 140 TRP NE1 N 129.419 0.02 1 1366 141 141 ILE H H 7.969 0.002 1 1367 141 141 ILE HA H 3.952 0.002 1 1368 141 141 ILE HB H 1.604 0.002 1 1369 141 141 ILE HG12 H 1.306 0.002 2 1370 141 141 ILE HG13 H 0.993 0.002 2 1371 141 141 ILE HG2 H 0.742 0.002 1 1372 141 141 ILE HD1 H 0.733 0.002 1 1373 141 141 ILE C C 175.343 0.02 1 1374 141 141 ILE CA C 60.302 0.02 1 1375 141 141 ILE CB C 38.891 0.02 1 1376 141 141 ILE CG1 C 27.045 0.02 1 1377 141 141 ILE CG2 C 17.207 0.02 1 1378 141 141 ILE CD1 C 12.843 0.02 1 1379 141 141 ILE N N 124.972 0.02 1 1380 142 142 ALA H H 8.214 0.002 1 1381 142 142 ALA HA H 3.963 0.002 1 1382 142 142 ALA HB H 1.294 0.002 1 1383 142 142 ALA C C 178.135 0.02 1 1384 142 142 ALA CA C 52.811 0.02 1 1385 142 142 ALA CB C 18.921 0.02 1 1386 142 142 ALA N N 128.577 0.02 1 1387 143 143 GLY H H 8.301 0.002 1 1388 143 143 GLY HA2 H 3.860 0.002 1 1389 143 143 GLY HA3 H 3.860 0.002 1 1390 143 143 GLY C C 174.022 0.02 1 1391 143 143 GLY CA C 45.133 0.02 1 1392 143 143 GLY N N 108.529 0.02 1 1393 144 144 VAL H H 7.959 0.002 1 1394 144 144 VAL HA H 4.055 0.002 1 1395 144 144 VAL HB H 1.931 0.002 1 1396 144 144 VAL HG1 H 0.813 0.002 1 1397 144 144 VAL HG2 H 0.813 0.002 1 1398 144 144 VAL C C 176.411 0.02 1 1399 144 144 VAL CA C 62.494 0.02 1 1400 144 144 VAL CB C 33.021 0.02 1 1401 144 144 VAL CG1 C 20.833 0.02 1 1402 144 144 VAL CG2 C 20.401 0.02 1 1403 144 144 VAL N N 118.982 0.02 1 1404 145 145 GLY H H 8.368 0.002 1 1405 145 145 GLY HA2 H 3.877 0.002 2 1406 145 145 GLY HA3 H 3.633 0.002 2 1407 145 145 GLY C C 173.429 0.02 1 1408 145 145 GLY CA C 44.691 0.02 1 1409 145 145 GLY N N 111.457 0.02 1 1410 146 146 TYR H H 8.098 0.002 1 1411 146 146 TYR HA H 4.470 0.002 1 1412 146 146 TYR HB2 H 2.799 0.002 1 1413 146 146 TYR HB3 H 2.799 0.002 1 1414 146 146 TYR C C 175.603 0.02 1 1415 146 146 TYR CA C 57.970 0.02 1 1416 146 146 TYR CB C 39.173 0.02 1 1417 146 146 TYR N N 120.515 0.02 1 1418 147 147 ARG H H 8.295 0.002 1 1419 147 147 ARG HA H 4.286 0.002 1 1420 147 147 ARG HB2 H 1.677 0.002 2 1421 147 147 ARG HB3 H 1.555 0.002 2 1422 147 147 ARG HG2 H 1.459 0.002 2 1423 147 147 ARG HG3 H 1.418 0.002 2 1424 147 147 ARG HD2 H 3.057 0.002 1 1425 147 147 ARG HD3 H 3.057 0.002 1 1426 147 147 ARG C C 174.684 0.02 1 1427 147 147 ARG CA C 55.573 0.02 1 1428 147 147 ARG CB C 31.327 0.02 1 1429 147 147 ARG CG C 26.987 0.02 1 1430 147 147 ARG CD C 43.337 0.02 1 1431 147 147 ARG N N 123.888 0.02 1 1432 148 148 PHE H H 7.925 0.002 1 1433 148 148 PHE HA H 4.361 0.002 1 1434 148 148 PHE HB2 H 3.111 0.002 2 1435 148 148 PHE HB3 H 2.902 0.002 2 1436 148 148 PHE C C 180.530 0.02 1 1437 148 148 PHE CA C 59.417 0.02 1 1438 148 148 PHE CB C 40.223 0.02 1 1439 148 148 PHE N N 127.104 0.02 1 stop_ save_