data_5946 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete Resonance assignments of a donor-strand complemented AfaD: the afimbrial invasin from Diffusely Adherent E. coli ; _BMRB_accession_number 5946 _BMRB_flat_file_name bmr5946.str _Entry_type original _Submission_date 2003-09-15 _Accession_date 2003-09-15 _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 Cota Ernesto . . 2 Anderson Kirstine . . 3 Peter Simpson . . 4 'Ho Ann' Chen . . 5 Bogdan Nowicki . . 6 Josef Kur . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 699 "13C chemical shifts" 532 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-07-06 original author . stop_ _Original_release_date 2004-07-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Complete resonance assignments of the "donor-strand complemented" AfaD: the afimbrial invasin from Diffusely Adherent E. coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15213444 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cota Ernesto . . 2 Chen 'Ho An' . . 3 Anderson Kirstine L. . 4 Simpson Peter . . 5 'du Merle' Laurence . . 6 Bernier-Febreau Christine . . 7 Piatek Rafa . . 8 Zalewska Beata . . 9 Nowicki Bogdan . . 10 Kur Jozef . . 11 'Le Bouguenec' Chantal . . 12 Matthews Stephen . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 411 _Page_last 412 _Year 2004 _Details . loop_ _Keyword afaD integrin 'afimbrial sheath' DAEC NMR stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Garcia MI, Labigne A, Le Bouguenec C. Nucleotide sequence of the afimbrial-adhesin-encoding afa-3 gene cluster and its translocation via flanking IS1 insertion sequences. J Bacteriol. 1994 Dec;176(24):7601-13. ; _Citation_title 'Nucleotide sequence of the afimbrial-adhesin-encoding afa-3 gene cluster and its translocation via flanking IS1 insertion sequences.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8002584 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Garcia M.I. I. . 2 Labigne A. . . 3 'Le Bouguenec' C. . . stop_ _Journal_abbreviation 'J. Bacteriol.' _Journal_name_full 'Journal of bacteriology' _Journal_volume 176 _Journal_issue 24 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 7601 _Page_last 7613 _Year 1994 _Details ; The afa gene clusters encode afimbrial adhesins (AFAs) that are expressed by uropathogenic and diarrhea-associated Escherichia coli strains. The plasmid-borne afa-3 gene cluster is responsible for the biosynthesis of the AFA-III adhesin that belongs to the Dr family of hemagglutinins. Reported in this work is the nucleotide sequence of the 9.2-kb insert of the recombinant plasmid pILL61, which contains the afa-3 gene cluster cloned from a cystitis-associated E. coli strain (A30). The afa-3 gene cluster was shown to contain six open reading frames, designated afaA to afaF. It was organized in two divergent transcriptional units. Five of the six Afa products showed marked homologies with proteins encoded by previously described adhesion systems that allowed us to attribute to each of them a putative function in the biogenesis of the AFA-III adhesin. AfaE was identified as the structural adhesin product, whereas AfaB and AfaC were recognized as periplasmic chaperone and outer membrane anchor proteins, respectively. The AfaA and AfaF products were shown to be homologous to the PapI-PapB transcriptional regulatory proteins. No function could be attributed to the AfaD product, the gene of which was previously shown to be dispensable for the synthesis of a functional adhesin. Upstream of the afa-3 gene cluster, a 1.2-kb region was found to be 96% identical to the RepFIB sequence of one of the enterotoxigenic E. coli plasmids (P307), suggesting a common ancestor plasmid. This region contains an integrase-like gene (int). Sequence analysis revealed the presence of an IS1 element between the int gene and the afa-3 gene cluster. Two other IS1 elements were detected and located in the vicinity of the afa-3 gene cluster by hybridization experiments. The afa-3 gene cluster was therefore found to be flanked by two IS1 elements in direct orientation and two in opposite orientations. The afa-3 gene cluster, flanked by two directly oriented IS1 elements, was shown to translocate from a recombinant plasmid to the E. coli chromosome. This translocation event occurred via IS1-specific recombination mediated by a recA-independent mechanism. ; save_ ################################## # Molecular system description # ################################## save_system_afaD-dsc _Saveframe_category molecular_system _Mol_system_name afaD-dsc _Abbreviation_common afaD-dsc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'afaD-dsc monomer' $afaD-dsc stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_afaD-dsc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common afaD-III _Name_variant 'afaD donor-strand complemented' _Abbreviation_common afaD-dsc _Molecular_mass 16601.2 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 153 _Mol_residue_sequence ; MRGSHHHHHHGSAELHLESR GGSGTQLRDGAKVATGRIIC REAHTGFHVWMNERQVDGRA ERYVVQSKDGRHELRVRTGG DGWSPVKGEGGKGVSRPGQE EQVFFDVMADGNQDIAPGEY RFSVGGACVVPQEDNKQGFT PSGTTGTTKLTVT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -12 MET 2 -11 ARG 3 -10 GLY 4 -9 SER 5 -8 HIS 6 -7 HIS 7 -6 HIS 8 -5 HIS 9 -4 HIS 10 -3 HIS 11 -2 GLY 12 -1 SER 13 1 ALA 14 2 GLU 15 3 LEU 16 4 HIS 17 5 LEU 18 6 GLU 19 7 SER 20 8 ARG 21 9 GLY 22 10 GLY 23 11 SER 24 12 GLY 25 13 THR 26 14 GLN 27 15 LEU 28 16 ARG 29 17 ASP 30 18 GLY 31 19 ALA 32 20 LYS 33 21 VAL 34 22 ALA 35 23 THR 36 24 GLY 37 25 ARG 38 26 ILE 39 27 ILE 40 28 CYS 41 29 ARG 42 30 GLU 43 31 ALA 44 32 HIS 45 33 THR 46 34 GLY 47 35 PHE 48 36 HIS 49 37 VAL 50 38 TRP 51 39 MET 52 40 ASN 53 41 GLU 54 42 ARG 55 43 GLN 56 44 VAL 57 45 ASP 58 46 GLY 59 47 ARG 60 48 ALA 61 49 GLU 62 50 ARG 63 51 TYR 64 52 VAL 65 53 VAL 66 54 GLN 67 55 SER 68 56 LYS 69 57 ASP 70 58 GLY 71 59 ARG 72 60 HIS 73 61 GLU 74 62 LEU 75 63 ARG 76 64 VAL 77 65 ARG 78 66 THR 79 67 GLY 80 68 GLY 81 69 ASP 82 70 GLY 83 71 TRP 84 72 SER 85 73 PRO 86 74 VAL 87 75 LYS 88 76 GLY 89 77 GLU 90 78 GLY 91 79 GLY 92 80 LYS 93 81 GLY 94 82 VAL 95 83 SER 96 84 ARG 97 85 PRO 98 86 GLY 99 87 GLN 100 88 GLU 101 89 GLU 102 90 GLN 103 91 VAL 104 92 PHE 105 93 PHE 106 94 ASP 107 95 VAL 108 96 MET 109 97 ALA 110 98 ASP 111 99 GLY 112 100 ASN 113 101 GLN 114 102 ASP 115 103 ILE 116 104 ALA 117 105 PRO 118 106 GLY 119 107 GLU 120 108 TYR 121 109 ARG 122 110 PHE 123 111 SER 124 112 VAL 125 113 GLY 126 114 GLY 127 115 ALA 128 116 CYS 129 117 VAL 130 118 VAL 131 119 PRO 132 120 GLN 133 121 GLU 134 122 ASP 135 123 ASN 136 124 LYS 137 125 GLN 138 126 GLY 139 127 PHE 140 128 THR 141 129 PRO 142 130 SER 143 131 GLY 144 132 THR 145 133 THR 146 134 GLY 147 135 THR 148 136 THR 149 137 LYS 150 138 LEU 151 139 THR 152 140 VAL 153 141 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2AXW "Structure Of Drad Invasin From Uropathogenic Escherichia Coli" 79.08 134 100.00 100.00 5.31e-81 PDB 2FVN "The Fibrillar Tip Complex Of The AfaDR ADHESINS FROM Pathogen E. Coli Displays Synergistic Binding To 5 1 And V 3 Integrins" 100.00 153 100.00 100.00 1.65e-106 PDB 2IXQ "The Solution Structure Of The Invasive Tip Complex From Afa-Dr Fibrils" 92.81 142 100.00 100.00 1.64e-97 EMBL CAA54118 "afaD [Escherichia coli]" 79.74 147 99.18 100.00 5.43e-82 EMBL CAA54119 "afaD [Escherichia coli]" 79.74 140 99.18 100.00 7.36e-82 EMBL CAA54120 "afaD [Escherichia coli]" 79.74 139 99.18 100.00 8.12e-82 EMBL CAW30800 "AfaD protein [Escherichia coli]" 79.74 147 98.36 100.00 1.10e-81 EMBL CAW30817 "AfaD protein [Escherichia coli]" 79.74 147 98.36 100.00 2.12e-81 GB AAG10405 "DaaD precursor [Escherichia coli]" 79.74 147 97.54 100.00 4.04e-81 GB AAG10406 "AfaD-I precursor [Escherichia coli]" 79.74 147 97.54 100.00 4.04e-81 GB AAG10513 "DraD invasin [Escherichia coli]" 79.74 147 99.18 100.00 5.43e-82 GB AAK16478 "DraD [Escherichia coli]" 79.74 147 99.18 100.00 5.43e-82 GB AAK17182 "DafaD [Escherichia coli]" 79.74 147 99.18 100.00 5.43e-82 REF WP_001014485 "AfaD [Escherichia coli]" 79.74 147 98.36 100.00 1.10e-81 REF WP_001539577 "protein AfaD [Escherichia coli]" 79.74 147 99.18 100.00 5.43e-82 REF WP_021545092 "protein AfaD [Escherichia coli]" 79.74 147 98.36 99.18 1.10e-80 REF WP_021573025 "protein AfaD [Escherichia coli]" 79.74 147 97.54 100.00 4.04e-81 REF WP_023909623 "AfaD, partial [Escherichia coli]" 79.08 146 99.17 100.00 2.91e-81 SP Q47038 "RecName: Full=Protein AfaD; Flags: Precursor [Escherichia coli]" 79.74 147 99.18 100.00 5.43e-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 $afaD-dsc '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 $afaD-dsc 'recombinant technology' . . . . . 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 $afaD-dsc 0.8 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 303 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'afaD-dsc monomer' _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 . 14 GLU CA C 55.510 . 1 2 . 14 GLU HA H 4.642 . 1 3 . 14 GLU CB C 33.090 . 1 4 . 14 GLU HB3 H 1.990 . 1 5 . 14 GLU HB2 H 1.990 . 1 6 . 14 GLU CG C 31.700 . 1 7 . 14 GLU HG3 H 2.341 . 1 8 . 14 GLU HG2 H 2.341 . 1 9 . 14 GLU C C 176.842 . 1 10 . 15 LEU N N 127.221 . 1 11 . 15 LEU H H 8.581 . 1 12 . 15 LEU CA C 54.340 . 1 13 . 15 LEU HA H 5.280 . 1 14 . 15 LEU CB C 47.580 . 1 15 . 15 LEU HB3 H 1.193 . 2 16 . 15 LEU HB2 H 1.272 . 2 17 . 15 LEU CG C 21.150 . 1 18 . 15 LEU HG H 1.358 . 1 19 . 15 LEU CD1 C 25.850 . 1 20 . 15 LEU HD1 H 0.521 . 2 21 . 15 LEU CD2 C 25.850 . 1 22 . 15 LEU HD2 H 0.567 . 2 23 . 15 LEU C C 175.572 . 1 24 . 16 HIS N N 120.214 . 1 25 . 16 HIS H H 8.662 . 1 26 . 16 HIS CA C 55.220 . 1 27 . 16 HIS HA H 4.804 . 1 28 . 16 HIS CB C 32.900 . 1 29 . 16 HIS HB3 H 2.885 . 2 30 . 16 HIS HB2 H 3.222 . 2 31 . 16 HIS CD2 C 118.650 . 1 32 . 16 HIS HD2 H 6.696 . 3 33 . 16 HIS C C 178.254 . 1 34 . 17 LEU N N 125.071 . 1 35 . 17 LEU H H 8.894 . 1 36 . 17 LEU CA C 54.920 . 1 37 . 17 LEU HA H 4.905 . 1 38 . 17 LEU CB C 47.000 . 1 39 . 17 LEU HB3 H 1.288 . 2 40 . 17 LEU HB2 H 1.351 . 2 41 . 17 LEU CG C 24.940 . 1 42 . 17 LEU HG H 1.310 . 1 43 . 17 LEU CD1 C 25.850 . 1 44 . 17 LEU HD1 H 0.657 . 2 45 . 17 LEU CD2 C 25.270 . 1 46 . 17 LEU HD2 H 0.597 . 2 47 . 17 LEU C C 176.322 . 1 48 . 18 GLU N N 122.316 . 1 49 . 18 GLU H H 8.771 . 1 50 . 18 GLU CA C 55.950 . 1 51 . 18 GLU HA H 4.396 . 1 52 . 18 GLU CB C 33.690 . 1 53 . 18 GLU HB3 H 1.876 . 2 54 . 18 GLU HB2 H 2.058 . 2 55 . 18 GLU HG3 H 2.230 . 1 56 . 18 GLU HG2 H 2.230 . 1 57 . 18 GLU C C 175.811 . 1 58 . 19 SER N N 119.500 . 1 59 . 19 SER H H 8.660 . 1 60 . 19 SER CA C 58.229 . 1 61 . 19 SER HA H 4.725 . 1 62 . 19 SER CB C 64.909 . 1 63 . 19 SER HB3 H 3.896 . 2 64 . 19 SER HB2 H 4.112 . 2 65 . 19 SER C C 176.407 . 1 66 . 20 ARG N N 123.250 . 1 67 . 20 ARG H H 8.281 . 1 68 . 22 GLY N N 109.471 . 1 69 . 22 GLY H H 8.234 . 1 70 . 22 GLY CA C 45.820 . 1 71 . 22 GLY HA3 H 4.012 . 2 72 . 22 GLY HA2 H 4.391 . 2 73 . 23 SER N N 114.842 . 1 74 . 23 SER H H 8.359 . 1 75 . 23 SER CA C 58.449 . 1 76 . 23 SER HA H 4.642 . 1 77 . 23 SER CB C 65.327 . 1 78 . 23 SER HB3 H 3.703 . 2 79 . 23 SER HB2 H 3.861 . 2 80 . 24 GLY N N 111.807 . 1 81 . 24 GLY H H 8.280 . 1 82 . 24 GLY CA C 45.820 . 1 83 . 24 GLY HA3 H 4.019 . 2 84 . 24 GLY HA2 H 4.554 . 2 85 . 24 GLY C C 176.898 . 1 86 . 25 THR N N 107.369 . 1 87 . 25 THR H H 7.898 . 1 88 . 25 THR CA C 62.920 . 1 89 . 25 THR HA H 4.668 . 1 90 . 25 THR CB C 69.901 . 1 91 . 25 THR HB H 4.063 . 1 92 . 25 THR CG2 C 21.950 . 1 93 . 25 THR HG2 H 1.157 . 1 94 . 25 THR C C 176.320 . 1 95 . 26 GLN N N 120.214 . 1 96 . 26 GLN H H 7.700 . 1 97 . 26 GLN CA C 56.100 . 1 98 . 26 GLN HA H 4.829 . 1 99 . 26 GLN CB C 30.260 . 1 100 . 26 GLN HB3 H 1.987 . 1 101 . 26 GLN HB2 H 1.987 . 1 102 . 26 GLN CG C 34.960 . 1 103 . 26 GLN HG3 H 2.212 . 2 104 . 26 GLN HG2 H 2.319 . 2 105 . 26 GLN C C 175.819 . 1 106 . 27 LEU N N 126.520 . 1 107 . 27 LEU H H 8.671 . 1 108 . 27 LEU CA C 54.040 . 1 109 . 27 LEU HA H 4.596 . 1 110 . 27 LEU CB C 44.650 . 1 111 . 27 LEU HB3 H 1.186 . 2 112 . 27 LEU HB2 H 1.493 . 2 113 . 27 LEU CG C 27.640 . 1 114 . 27 LEU HG H 1.463 . 1 115 . 27 LEU CD1 C 26.730 . 1 116 . 27 LEU HD1 H 0.678 . 2 117 . 27 LEU CD2 C 24.680 . 1 118 . 27 LEU HD2 H 0.692 . 2 119 . 27 LEU C C 175.064 . 1 120 . 28 ARG N N 123.484 . 1 121 . 28 ARG H H 8.211 . 1 122 . 28 ARG CA C 54.960 . 1 123 . 28 ARG HA H 4.555 . 1 124 . 28 ARG CB C 32.310 . 1 125 . 28 ARG HB3 H 1.668 . 2 126 . 28 ARG HB2 H 1.844 . 2 127 . 28 ARG CG C 30.320 . 1 128 . 28 ARG HG3 H 1.621 . 1 129 . 28 ARG HG2 H 1.621 . 1 130 . 28 ARG CD C 44.650 . 1 131 . 28 ARG HD3 H 3.222 . 1 132 . 28 ARG HD2 H 3.222 . 1 133 . 28 ARG C C 175.605 . 1 134 . 29 ASP N N 118.813 . 1 135 . 29 ASP H H 8.349 . 1 136 . 29 ASP CA C 56.983 . 1 137 . 29 ASP HA H 3.870 . 1 138 . 29 ASP CB C 43.180 . 1 139 . 29 ASP HB3 H 2.536 . 1 140 . 29 ASP HB2 H 2.536 . 1 141 . 29 ASP C C 173.696 . 1 142 . 30 GLY N N 115.076 . 1 143 . 30 GLY H H 9.202 . 1 144 . 30 GLY CA C 46.180 . 1 145 . 30 GLY HA3 H 3.487 . 2 146 . 30 GLY HA2 H 4.314 . 2 147 . 30 GLY C C 177.148 . 1 148 . 31 ALA N N 124.184 . 1 149 . 31 ALA H H 8.412 . 1 150 . 31 ALA CA C 53.460 . 1 151 . 31 ALA HA H 4.179 . 1 152 . 31 ALA CB C 19.980 . 1 153 . 31 ALA HB H 1.423 . 1 154 . 31 ALA C C 172.803 . 1 155 . 32 LYS N N 122.316 . 1 156 . 32 LYS H H 8.764 . 1 157 . 32 LYS CA C 58.155 . 1 158 . 32 LYS HA H 4.254 . 1 159 . 32 LYS CB C 32.900 . 1 160 . 32 LYS HB3 H 1.581 . 2 161 . 32 LYS HB2 H 1.788 . 2 162 . 32 LYS CG C 27.240 . 1 163 . 32 LYS HG3 H 1.673 . 2 164 . 32 LYS HG2 H 1.868 . 2 165 . 32 LYS CD C 30.060 . 1 166 . 32 LYS HD3 H 1.920 . 1 167 . 32 LYS HD2 H 1.920 . 1 168 . 32 LYS CE C 43.370 . 1 169 . 32 LYS HE3 H 2.990 . 1 170 . 32 LYS HE2 H 2.990 . 1 171 . 32 LYS C C 174.253 . 1 172 . 33 VAL N N 118.813 . 1 173 . 33 VAL H H 8.807 . 1 174 . 33 VAL CA C 62.547 . 1 175 . 33 VAL HA H 3.915 . 1 176 . 33 VAL CB C 33.190 . 1 177 . 33 VAL HB H 2.166 . 1 178 . 33 VAL CG2 C 22.330 . 1 179 . 33 VAL HG2 H 0.499 . 2 180 . 33 VAL CG1 C 21.450 . 1 181 . 33 VAL HG1 H 0.783 . 2 182 . 33 VAL C C 175.902 . 1 183 . 34 ALA N N 119.514 . 1 184 . 34 ALA H H 8.058 . 1 185 . 34 ALA CA C 52.800 . 1 186 . 34 ALA HA H 4.852 . 1 187 . 34 ALA CB C 22.330 . 1 188 . 34 ALA HB H 1.133 . 1 189 . 34 ALA C C 176.210 . 1 190 . 35 THR N N 114.842 . 1 191 . 35 THR H H 8.734 . 1 192 . 35 THR CA C 61.385 . 1 193 . 35 THR HA H 4.900 . 1 194 . 35 THR CB C 72.507 . 1 195 . 35 THR HB H 3.949 . 1 196 . 35 THR CG2 C 22.220 . 1 197 . 35 THR HG2 H 1.232 . 1 198 . 35 THR C C 178.291 . 1 199 . 36 GLY N N 113.208 . 1 200 . 36 GLY H H 8.624 . 1 201 . 36 GLY CA C 44.940 . 1 202 . 36 GLY HA3 H 2.594 . 2 203 . 36 GLY HA2 H 4.812 . 2 204 . 36 GLY C C 180.376 . 1 205 . 37 ARG N N 116.944 . 1 206 . 37 ARG H H 8.376 . 1 207 . 37 ARG CA C 54.620 . 1 208 . 37 ARG HA H 5.032 . 1 209 . 37 ARG CB C 34.790 . 1 210 . 37 ARG HB3 H 1.253 . 2 211 . 37 ARG HB2 H 1.369 . 2 212 . 37 ARG CG C 27.320 . 1 213 . 37 ARG HG3 H 1.043 . 2 214 . 37 ARG HG2 H 1.166 . 2 215 . 37 ARG CD C 44.350 . 1 216 . 37 ARG HD3 H 2.889 . 1 217 . 37 ARG HD2 H 2.889 . 1 218 . 37 ARG C C 177.053 . 1 219 . 38 ILE N N 121.848 . 1 220 . 38 ILE H H 8.658 . 1 221 . 38 ILE CA C 58.449 . 1 222 . 38 ILE HA H 5.370 . 1 223 . 38 ILE CB C 42.300 . 1 224 . 38 ILE HB H 1.581 . 1 225 . 38 ILE CG1 C 29.380 . 2 226 . 38 ILE HG13 H 1.265 . 1 227 . 38 ILE HG12 H 1.562 . 1 228 . 38 ILE CD1 C 15.867 . 1 229 . 38 ILE HD1 H 0.814 . 1 230 . 38 ILE CG2 C 16.748 . 1 231 . 38 ILE HG2 H 0.986 . 1 232 . 38 ILE C C 178.786 . 1 233 . 39 ILE N N 126.642 . 1 234 . 39 ILE H H 8.829 . 1 235 . 39 ILE CA C 60.211 . 1 236 . 39 ILE HA H 5.087 . 1 237 . 39 ILE CB C 42.300 . 1 238 . 39 ILE HB H 1.727 . 1 239 . 39 ILE CG1 C 28.790 . 2 240 . 39 ILE HG13 H 1.420 . 1 241 . 39 ILE HG12 H 1.420 . 1 242 . 39 ILE CD1 C 16.748 . 1 243 . 39 ILE HD1 H 0.990 . 1 244 . 39 ILE CG2 C 15.867 . 1 245 . 39 ILE HG2 H 0.784 . 1 246 . 39 ILE C C 174.331 . 1 247 . 40 CYS N N 126.520 . 1 248 . 40 CYS H H 9.491 . 1 249 . 40 CYS CA C 56.100 . 1 250 . 40 CYS HA H 4.677 . 1 251 . 40 CYS CB C 44.110 . 1 252 . 40 CYS HB3 H 3.115 . 2 253 . 40 CYS HB2 H 3.212 . 2 254 . 40 CYS C C 177.426 . 1 255 . 41 ARG N N 121.148 . 1 256 . 41 ARG H H 8.710 . 1 257 . 41 ARG CA C 58.536 . 1 258 . 41 ARG HA H 4.392 . 1 259 . 41 ARG CB C 31.730 . 1 260 . 41 ARG HB3 H 1.700 . 2 261 . 41 ARG HB2 H 1.848 . 2 262 . 41 ARG CG C 30.060 . 1 263 . 41 ARG HG3 H 1.577 . 2 264 . 41 ARG HG2 H 1.825 . 2 265 . 41 ARG CD C 43.980 . 1 266 . 41 ARG HD3 H 3.197 . 1 267 . 41 ARG HD2 H 3.197 . 1 268 . 41 ARG C C 173.759 . 1 269 . 42 GLU N N 117.879 . 1 270 . 42 GLU H H 8.359 . 1 271 . 42 GLU CA C 55.220 . 1 272 . 42 GLU HA H 4.646 . 1 273 . 42 GLU CB C 31.640 . 1 274 . 42 GLU HB3 H 2.060 . 2 275 . 42 GLU HB2 H 2.274 . 2 276 . 42 GLU CG C 37.310 . 1 277 . 42 GLU HG3 H 2.353 . 1 278 . 42 GLU HG2 H 2.353 . 1 279 . 42 GLU C C 175.371 . 1 280 . 43 ALA N N 125.585 . 1 281 . 43 ALA H H 8.710 . 1 282 . 43 ALA CA C 54.630 . 1 283 . 43 ALA HA H 4.281 . 1 284 . 43 ALA CB C 19.095 . 1 285 . 43 ALA HB H 1.402 . 1 286 . 43 ALA C C 174.152 . 1 287 . 44 HIS N N 116.600 . 1 288 . 44 HIS H H 8.127 . 1 289 . 44 HIS CA C 56.280 . 1 290 . 44 HIS HA H 5.107 . 1 291 . 44 HIS CB C 30.260 . 1 292 . 44 HIS HB3 H 3.221 . 2 293 . 44 HIS HB2 H 3.473 . 2 294 . 44 HIS CD2 C 120.120 . 1 295 . 44 HIS HD2 H 6.363 . 3 296 . 44 HIS C C 178.910 . 1 297 . 45 THR N N 107.602 . 1 298 . 45 THR H H 9.086 . 1 299 . 45 THR CA C 61.385 . 1 300 . 45 THR HA H 4.260 . 1 301 . 45 THR CB C 69.314 . 1 302 . 45 THR HB H 4.304 . 1 303 . 45 THR CG2 C 23.190 . 1 304 . 45 THR HG2 H 1.055 . 1 305 . 45 THR C C 174.572 . 1 306 . 46 GLY N N 111.573 . 1 307 . 46 GLY H H 7.520 . 1 308 . 46 GLY CA C 47.220 . 1 309 . 46 GLY HA3 H 3.747 . 2 310 . 46 GLY HA2 H 4.098 . 2 311 . 47 PHE N N 118.501 . 1 312 . 47 PHE H H 8.757 . 1 313 . 47 PHE CA C 57.371 . 1 314 . 47 PHE HA H 5.308 . 1 315 . 47 PHE CB C 46.410 . 1 316 . 47 PHE HB3 H 2.862 . 2 317 . 47 PHE HB2 H 3.082 . 2 318 . 47 PHE CD1 C 133.342 . 1 319 . 47 PHE HD1 H 7.006 . 1 320 . 47 PHE CE1 C 130.694 . 1 321 . 47 PHE HE1 H 7.530 . 1 322 . 47 PHE CZ C 131.575 . 1 323 . 47 PHE HZ H 6.986 . 1 324 . 47 PHE CE2 C 130.694 . 1 325 . 47 PHE HE2 H 7.530 . 1 326 . 47 PHE CD2 C 133.342 . 1 327 . 47 PHE HD2 H 7.006 . 1 328 . 47 PHE C C 176.290 . 1 329 . 48 HIS N N 121.972 . 1 330 . 48 HIS H H 8.974 . 1 331 . 48 HIS CA C 53.460 . 1 332 . 48 HIS HA H 6.067 . 1 333 . 48 HIS CB C 33.490 . 1 334 . 48 HIS HB3 H 3.174 . 2 335 . 48 HIS HB2 H 3.390 . 2 336 . 48 HIS CD2 C 118.947 . 1 337 . 48 HIS HD2 H 7.930 . 3 338 . 48 HIS C C 178.555 . 1 339 . 49 VAL N N 125.352 . 1 340 . 49 VAL H H 9.130 . 1 341 . 49 VAL CA C 60.798 . 1 342 . 49 VAL HA H 4.645 . 1 343 . 49 VAL CB C 36.130 . 1 344 . 49 VAL HB H 0.859 . 1 345 . 49 VAL CG2 C 20.540 . 1 346 . 49 VAL HG2 H -0.328 . 2 347 . 49 VAL CG1 C 21.600 . 1 348 . 49 VAL HG1 H -0.163 . 2 349 . 49 VAL C C 178.181 . 1 350 . 50 TRP N N 121.848 . 1 351 . 50 TRP H H 8.266 . 1 352 . 50 TRP CA C 56.980 . 1 353 . 50 TRP HA H 4.807 . 1 354 . 50 TRP CB C 31.140 . 1 355 . 50 TRP HB3 H 3.105 . 1 356 . 50 TRP HB2 H 3.105 . 1 357 . 50 TRP CD1 C 127.842 . 3 358 . 50 TRP HD1 H 6.609 . 1 359 . 50 TRP NE1 N 130.379 . 1 360 . 50 TRP HE1 H 9.715 . 3 361 . 50 TRP CZ2 C 114.535 . 3 362 . 50 TRP HZ2 H 7.320 . 3 363 . 50 TRP CH2 C 123.935 . 1 364 . 50 TRP HH2 H 6.740 . 1 365 . 50 TRP CZ3 C 121.590 . 3 366 . 50 TRP HZ3 H 6.223 . 3 367 . 50 TRP CE3 C 119.250 . 3 368 . 50 TRP HE3 H 5.885 . 3 369 . 50 TRP C C 173.613 . 1 370 . 51 MET N N 121.849 . 1 371 . 51 MET H H 8.373 . 1 372 . 51 MET CA C 56.716 . 1 373 . 51 MET HA H 4.361 . 1 374 . 51 MET CB C 30.230 . 1 375 . 51 MET HB3 H 1.979 . 2 376 . 51 MET HB2 H 2.089 . 2 377 . 51 MET CG C 29.880 . 1 378 . 52 ASN N N 123.729 . 1 379 . 52 ASN H H 8.310 . 1 380 . 52 ASN CA C 55.510 . 1 381 . 52 ASN HA H 4.922 . 1 382 . 52 ASN CB C 43.770 . 1 383 . 52 ASN HB3 H 1.554 . 2 384 . 52 ASN HB2 H 2.079 . 2 385 . 52 ASN C C 173.507 . 1 386 . 53 GLU N N 121.615 . 1 387 . 53 GLU H H 8.617 . 1 388 . 53 GLU CA C 57.256 . 1 389 . 53 GLU HA H 4.467 . 1 390 . 53 GLU CB C 30.780 . 1 391 . 53 GLU HB3 H 2.940 . 1 392 . 53 GLU HB2 H 2.940 . 1 393 . 53 GLU CG C 37.680 . 1 394 . 53 GLU HG3 H 2.920 . 1 395 . 53 GLU HG2 H 2.920 . 1 396 . 54 ARG N N 124.840 . 1 397 . 54 ARG H H 7.924 . 1 398 . 54 ARG CA C 58.361 . 1 399 . 54 ARG HA H 4.288 . 1 400 . 54 ARG CB C 31.570 . 1 401 . 54 ARG HB3 H 1.867 . 2 402 . 54 ARG HB2 H 2.006 . 2 403 . 54 ARG CG C 28.390 . 1 404 . 54 ARG CD C 45.130 . 1 405 . 54 ARG HD3 H 3.283 . 1 406 . 54 ARG HD2 H 3.283 . 1 407 . 54 ARG C C 175.411 . 1 408 . 55 GLN N N 125.352 . 1 409 . 55 GLN H H 8.591 . 1 410 . 55 GLN CA C 55.510 . 1 411 . 55 GLN HA H 4.645 . 1 412 . 55 GLN CB C 32.520 . 1 413 . 55 GLN HB3 H 1.976 . 2 414 . 55 GLN HB2 H 2.174 . 2 415 . 55 GLN CG C 37.020 . 1 416 . 55 GLN HG3 H 1.990 . 1 417 . 55 GLN HG2 H 1.990 . 1 418 . 55 GLN C C 173.837 . 1 419 . 56 VAL N N 124.184 . 1 420 . 56 VAL H H 8.106 . 1 421 . 56 VAL CA C 62.853 . 1 422 . 56 VAL HA H 4.016 . 1 423 . 56 VAL CB C 33.780 . 1 424 . 56 VAL HB H 1.752 . 1 425 . 56 VAL CG2 C 21.740 . 1 426 . 56 VAL HG2 H 0.778 . 2 427 . 56 VAL CG1 C 21.740 . 1 428 . 56 VAL HG1 H 0.844 . 2 429 . 56 VAL C C 175.504 . 1 430 . 57 ASP N N 123.950 . 1 431 . 57 ASP H H 8.593 . 1 432 . 57 ASP CA C 56.100 . 1 433 . 57 ASP HA H 4.336 . 1 434 . 57 ASP CB C 40.830 . 1 435 . 57 ASP HB3 H 2.691 . 2 436 . 57 ASP HB2 H 2.829 . 2 437 . 57 ASP C C 174.885 . 1 438 . 58 GLY N N 107.836 . 1 439 . 58 GLY H H 8.586 . 1 440 . 58 GLY CA C 46.820 . 1 441 . 58 GLY HA3 H 3.757 . 2 442 . 58 GLY HA2 H 4.008 . 2 443 . 58 GLY C C 176.514 . 1 444 . 59 ARG N N 120.447 . 1 445 . 59 ARG H H 7.959 . 1 446 . 59 ARG CA C 54.710 . 1 447 . 59 ARG HA H 4.531 . 1 448 . 59 ARG CB C 31.340 . 1 449 . 59 ARG HB3 H 1.677 . 2 450 . 59 ARG HB2 H 1.866 . 2 451 . 59 ARG CG C 29.800 . 1 452 . 59 ARG HG3 H 1.469 . 1 453 . 59 ARG HG2 H 1.469 . 1 454 . 59 ARG CD C 43.480 . 1 455 . 59 ARG HD3 H 3.194 . 1 456 . 59 ARG HD2 H 3.194 . 1 457 . 59 ARG C C 175.185 . 1 458 . 60 ALA N N 124.184 . 1 459 . 60 ALA H H 8.339 . 1 460 . 60 ALA CA C 55.810 . 1 461 . 60 ALA HA H 4.107 . 1 462 . 60 ALA CB C 20.800 . 1 463 . 60 ALA HB H 1.583 . 1 464 . 60 ALA C C 172.115 . 1 465 . 61 GLU N N 117.869 . 1 466 . 61 GLU H H 10.435 . 1 467 . 61 GLU CA C 56.100 . 1 468 . 61 GLU HA H 4.658 . 1 469 . 61 GLU CB C 31.110 . 1 470 . 61 GLU HB3 H 1.695 . 2 471 . 61 GLU HB2 H 2.442 . 2 472 . 61 GLU CG C 37.200 . 1 473 . 61 GLU C C 177.059 . 1 474 . 62 ARG N N 120.114 . 1 475 . 62 ARG H H 6.780 . 1 476 . 62 ARG CA C 56.080 . 1 477 . 62 ARG HA H 4.913 . 1 478 . 62 ARG CB C 32.840 . 1 479 . 62 ARG HB3 H 1.566 . 2 480 . 62 ARG HB2 H 1.976 . 2 481 . 62 ARG CG C 31.060 . 1 482 . 62 ARG CD C 44.950 . 1 483 . 62 ARG HD3 H 2.966 . 2 484 . 62 ARG HD2 H 3.159 . 2 485 . 62 ARG C C 176.594 . 1 486 . 63 TYR N N 119.980 . 1 487 . 63 TYR H H 9.128 . 1 488 . 63 TYR CA C 57.568 . 1 489 . 63 TYR HA H 5.583 . 1 490 . 63 TYR CB C 44.910 . 1 491 . 63 TYR HB3 H 2.362 . 2 492 . 63 TYR HB2 H 2.830 . 2 493 . 63 TYR CD1 C 133.920 . 1 494 . 63 TYR HD1 H 6.790 . 1 495 . 63 TYR CD2 C 133.920 . 1 496 . 63 TYR HD2 H 6.790 . 1 497 . 63 TYR C C 176.053 . 1 498 . 64 VAL N N 120.214 . 1 499 . 64 VAL H H 8.878 . 1 500 . 64 VAL CA C 61.385 . 1 501 . 64 VAL HA H 4.904 . 1 502 . 64 VAL CB C 35.250 . 1 503 . 64 VAL HB H 1.841 . 1 504 . 64 VAL CG2 C 22.040 . 1 505 . 64 VAL HG2 H 0.880 . 1 506 . 64 VAL CG1 C 22.040 . 1 507 . 64 VAL HG1 H 0.880 . 1 508 . 64 VAL C C 177.011 . 1 509 . 65 VAL N N 124.774 . 1 510 . 65 VAL H H 9.012 . 1 511 . 65 VAL CA C 60.798 . 1 512 . 65 VAL HA H 4.484 . 1 513 . 65 VAL CB C 34.960 . 1 514 . 65 VAL HB H 2.244 . 1 515 . 65 VAL CG2 C 19.980 . 1 516 . 65 VAL HG2 H 0.922 . 2 517 . 65 VAL CG1 C 22.620 . 1 518 . 65 VAL HG1 H 1.042 . 2 519 . 65 VAL C C 176.136 . 1 520 . 66 GLN N N 123.950 . 1 521 . 66 GLN H H 9.022 . 1 522 . 66 GLN CA C 55.510 . 1 523 . 66 GLN HA H 5.401 . 1 524 . 66 GLN CB C 33.190 . 1 525 . 66 GLN HB3 H 2.164 . 2 526 . 66 GLN HB2 H 2.256 . 2 527 . 66 GLN CG C 35.840 . 1 528 . 66 GLN HG3 H 2.518 . 2 529 . 66 GLN HG2 H 2.547 . 2 530 . 66 GLN C C 174.548 . 1 531 . 67 SER N N 116.711 . 1 532 . 67 SER H H 8.670 . 1 533 . 67 SER CA C 58.449 . 1 534 . 67 SER HA H 3.931 . 1 535 . 67 SER CB C 63.734 . 1 536 . 67 SER HB3 H 4.008 . 2 537 . 67 SER HB2 H 3.382 . 2 538 . 67 SER C C 174.040 . 1 539 . 68 LYS N N 125.585 . 1 540 . 68 LYS H H 8.655 . 1 541 . 68 LYS CA C 59.917 . 1 542 . 68 LYS HA H 4.022 . 1 543 . 68 LYS CB C 33.490 . 1 544 . 68 LYS HB3 H 1.826 . 2 545 . 68 LYS HB2 H 1.892 . 2 546 . 68 LYS CG C 25.270 . 1 547 . 68 LYS HG3 H 1.403 . 2 548 . 68 LYS HG2 H 1.437 . 2 549 . 68 LYS CD C 30.550 . 1 550 . 68 LYS HD3 H 1.658 . 1 551 . 68 LYS HD2 H 1.658 . 1 552 . 68 LYS CE C 43.280 . 1 553 . 68 LYS HE3 H 2.929 . 1 554 . 68 LYS HE2 H 2.929 . 1 555 . 68 LYS C C 173.675 . 1 556 . 69 ASP N N 114.142 . 1 557 . 69 ASP H H 7.919 . 1 558 . 69 ASP CA C 54.040 . 1 559 . 69 ASP HA H 4.501 . 1 560 . 69 ASP CB C 41.420 . 1 561 . 69 ASP HB3 H 2.610 . 2 562 . 69 ASP HB2 H 3.069 . 2 563 . 69 ASP C C 173.990 . 1 564 . 70 GLY N N 109.003 . 1 565 . 70 GLY H H 8.219 . 1 566 . 70 GLY CA C 46.410 . 1 567 . 70 GLY HA3 H 3.714 . 2 568 . 70 GLY HA2 H 4.124 . 2 569 . 70 GLY C C 176.125 . 1 570 . 71 ARG N N 117.178 . 1 571 . 71 ARG H H 7.908 . 1 572 . 71 ARG CA C 57.568 . 1 573 . 71 ARG HA H 4.092 . 1 574 . 71 ARG CB C 31.730 . 1 575 . 71 ARG HB3 H 1.327 . 1 576 . 71 ARG HB2 H 1.327 . 1 577 . 71 ARG CG C 28.200 . 1 578 . 71 ARG HG3 H 1.375 . 2 579 . 71 ARG HG2 H 1.419 . 2 580 . 71 ARG CD C 44.090 . 1 581 . 71 ARG HD3 H 3.081 . 1 582 . 71 ARG HD2 H 3.081 . 1 583 . 71 ARG C C 175.399 . 1 584 . 72 HIS N N 115.776 . 1 585 . 72 HIS H H 8.026 . 1 586 . 72 HIS CA C 54.920 . 1 587 . 72 HIS HA H 5.170 . 1 588 . 72 HIS CB C 32.610 . 1 589 . 72 HIS HB3 H 3.049 . 2 590 . 72 HIS HB2 H 3.911 . 2 591 . 72 HIS CD2 C 121.900 . 1 592 . 72 HIS HD2 H 7.566 . 3 593 . 72 HIS CE1 C 136.269 . 1 594 . 72 HIS HE1 H 8.632 . 3 595 . 72 HIS C C 177.695 . 1 596 . 73 GLU N N 119.280 . 1 597 . 73 GLU H H 8.856 . 1 598 . 73 GLU CA C 55.220 . 1 599 . 73 GLU HA H 5.399 . 1 600 . 73 GLU CB C 34.960 . 1 601 . 73 GLU HB3 H 2.001 . 2 602 . 73 GLU HB2 H 1.943 . 2 603 . 73 GLU CG C 37.010 . 1 604 . 73 GLU HG3 H 2.218 . 2 605 . 73 GLU HG2 H 2.260 . 2 606 . 73 GLU C C 176.152 . 1 607 . 74 LEU N N 124.885 . 1 608 . 74 LEU H H 9.141 . 1 609 . 74 LEU CA C 55.220 . 1 610 . 74 LEU HA H 4.465 . 1 611 . 74 LEU CB C 46.110 . 1 612 . 74 LEU HB3 H 0.888 . 2 613 . 74 LEU HB2 H 1.403 . 2 614 . 74 LEU CG C 27.910 . 1 615 . 74 LEU HG H 1.196 . 1 616 . 74 LEU CD1 C 23.800 . 1 617 . 74 LEU HD1 H 0.479 . 2 618 . 74 LEU CD2 C 26.440 . 1 619 . 74 LEU HD2 H 0.294 . 2 620 . 74 LEU C C 176.780 . 1 621 . 75 ARG N N 127.921 . 1 622 . 75 ARG H H 9.399 . 1 623 . 75 ARG CA C 56.690 . 1 624 . 75 ARG HA H 5.221 . 1 625 . 75 ARG CB C 31.140 . 1 626 . 75 ARG HB3 H 1.851 . 2 627 . 75 ARG HB2 H 2.289 . 2 628 . 75 ARG CG C 29.380 . 1 629 . 75 ARG HG3 H 1.591 . 2 630 . 75 ARG HG2 H 1.750 . 2 631 . 75 ARG CD C 44.060 . 1 632 . 75 ARG HD3 H 3.257 . 2 633 . 75 ARG HD2 H 3.201 . 2 634 . 75 ARG C C 173.609 . 1 635 . 76 VAL N N 117.178 . 1 636 . 76 VAL H H 9.048 . 1 637 . 76 VAL CA C 59.036 . 1 638 . 76 VAL HA H 5.461 . 1 639 . 76 VAL CB C 37.600 . 1 640 . 76 VAL HB H 1.928 . 1 641 . 76 VAL CG2 C 19.690 . 1 642 . 76 VAL HG2 H 0.484 . 2 643 . 76 VAL CG1 C 22.330 . 1 644 . 76 VAL HG1 H 0.500 . 2 645 . 76 VAL C C 177.358 . 1 646 . 77 ARG N N 116.200 . 1 647 . 77 ARG H H 9.460 . 1 648 . 77 ARG CA C 54.170 . 1 649 . 77 ARG HA H 5.461 . 1 650 . 77 ARG CB C 34.700 . 1 651 . 77 ARG HB3 H 1.915 . 1 652 . 77 ARG HB2 H 1.915 . 1 653 . 77 ARG CG C 28.700 . 1 654 . 77 ARG HG3 H 1.307 . 1 655 . 77 ARG HG2 H 1.307 . 1 656 . 77 ARG CD C 44.350 . 1 657 . 77 ARG HD3 H 3.136 . 1 658 . 77 ARG HD2 H 3.136 . 1 659 . 77 ARG C C 175.789 . 1 660 . 78 THR N N 112.274 . 1 661 . 78 THR H H 8.259 . 1 662 . 78 THR CA C 59.623 . 1 663 . 78 THR HA H 5.140 . 1 664 . 78 THR CB C 34.370 . 1 665 . 78 THR HB H 3.676 . 1 666 . 78 THR CG2 C 22.330 . 1 667 . 78 THR HG2 H 0.937 . 1 668 . 78 THR C C 176.523 . 1 669 . 79 GLY N N 109.003 . 1 670 . 79 GLY H H 8.473 . 1 671 . 79 GLY CA C 47.000 . 1 672 . 79 GLY HA3 H 3.250 . 2 673 . 79 GLY HA2 H 4.324 . 2 674 . 79 GLY C C 181.452 . 1 675 . 80 GLY N N 111.900 . 1 676 . 80 GLY H H 8.826 . 1 677 . 80 GLY CA C 44.060 . 1 678 . 80 GLY HA3 H 4.017 . 2 679 . 80 GLY HA2 H 4.970 . 2 680 . 80 GLY C C 176.998 . 1 681 . 81 ASP N N 122.906 . 1 682 . 81 ASP H H 8.861 . 1 683 . 81 ASP CA C 57.276 . 1 684 . 81 ASP HA H 4.530 . 1 685 . 81 ASP CB C 41.390 . 1 686 . 81 ASP HB3 H 2.720 . 1 687 . 81 ASP HB2 H 2.720 . 1 688 . 81 ASP C C 173.605 . 1 689 . 82 GLY N N 112.974 . 1 690 . 82 GLY H H 8.916 . 1 691 . 82 GLY CA C 47.000 . 1 692 . 82 GLY HA3 H 3.256 . 2 693 . 82 GLY HA2 H 4.763 . 2 694 . 82 GLY C C 173.820 . 1 695 . 83 TRP N N 110.172 . 1 696 . 83 TRP H H 8.563 . 1 697 . 83 TRP CA C 57.274 . 1 698 . 83 TRP HA H 4.947 . 1 699 . 83 TRP CB C 30.840 . 1 700 . 83 TRP HB3 H 2.897 . 2 701 . 83 TRP HB2 H 3.397 . 2 702 . 83 TRP CD1 C 128.638 . 3 703 . 83 TRP HD1 H 6.779 . 1 704 . 83 TRP NE1 N 129.911 . 1 705 . 83 TRP HE1 H 10.980 . 3 706 . 83 TRP CZ2 C 114.249 . 3 707 . 83 TRP HZ2 H 6.970 . 3 708 . 83 TRP CH2 C 124.527 . 1 709 . 83 TRP HH2 H 6.650 . 1 710 . 83 TRP CZ3 C 121.590 . 3 711 . 83 TRP HZ3 H 6.875 . 3 712 . 83 TRP CE3 C 121.590 . 3 713 . 83 TRP HE3 H 7.179 . 3 714 . 83 TRP C C 173.928 . 1 715 . 84 SER N N 118.112 . 1 716 . 84 SER H H 9.293 . 1 717 . 84 SER CA C 57.274 . 1 718 . 84 SER HA H 4.947 . 1 719 . 84 SER CB C 68.433 . 1 720 . 84 SER HB3 H 2.921 . 2 721 . 84 SER HB2 H 3.397 . 2 722 . 85 PRO CA C 63.441 . 1 723 . 85 PRO HA H 4.882 . 1 724 . 85 PRO CB C 33.190 . 1 725 . 85 PRO HB3 H 1.972 . 2 726 . 85 PRO HB2 H 2.429 . 2 727 . 85 PRO CG C 28.900 . 1 728 . 85 PRO HG3 H 0.849 . 2 729 . 85 PRO HG2 H 1.489 . 2 730 . 85 PRO CD C 52.490 . 1 731 . 85 PRO HD3 H 3.863 . 2 732 . 85 PRO HD2 H 4.140 . 2 733 . 85 PRO C C 174.292 . 1 734 . 86 VAL N N 125.586 . 1 735 . 86 VAL H H 8.277 . 1 736 . 86 VAL CA C 64.028 . 1 737 . 86 VAL HA H 3.888 . 1 738 . 86 VAL CB C 32.310 . 1 739 . 86 VAL HB H 1.683 . 1 740 . 86 VAL CG2 C 22.450 . 1 741 . 86 VAL HG2 H 0.755 . 2 742 . 86 VAL CG1 C 22.040 . 1 743 . 86 VAL HG1 H 0.868 . 2 744 . 86 VAL C C 175.269 . 1 745 . 87 LYS N N 126.520 . 1 746 . 87 LYS H H 8.275 . 1 747 . 87 LYS CA C 56.529 . 1 748 . 87 LYS HA H 4.377 . 1 749 . 87 LYS CB C 34.960 . 1 750 . 87 LYS HB3 H 1.765 . 2 751 . 87 LYS HB2 H 1.866 . 2 752 . 87 LYS CG C 26.150 . 1 753 . 87 LYS HG3 H 1.457 . 2 754 . 87 LYS HG2 H 1.563 . 2 755 . 87 LYS CD C 29.960 . 1 756 . 87 LYS HD3 H 1.726 . 1 757 . 87 LYS HD2 H 1.726 . 1 758 . 87 LYS CE C 43.570 . 1 759 . 87 LYS HE3 H 3.081 . 1 760 . 87 LYS HE2 H 3.081 . 1 761 . 87 LYS C C 173.856 . 1 762 . 88 GLY N N 108.771 . 1 763 . 88 GLY H H 8.292 . 1 764 . 88 GLY CA C 44.940 . 1 765 . 88 GLY HA3 H 3.806 . 2 766 . 88 GLY HA2 H 4.263 . 2 767 . 88 GLY C C 176.516 . 1 768 . 89 GLU N N 122.906 . 1 769 . 89 GLU H H 8.659 . 1 770 . 89 GLU CA C 58.155 . 1 771 . 89 GLU HA H 4.167 . 1 772 . 89 GLU CB C 29.970 . 1 773 . 89 GLU HB3 H 1.986 . 1 774 . 89 GLU HB2 H 1.986 . 1 775 . 89 GLU CG C 36.420 . 1 776 . 89 GLU HG3 H 2.300 . 1 777 . 89 GLU HG2 H 2.300 . 1 778 . 89 GLU C C 172.811 . 1 779 . 90 GLY N N 114.499 . 1 780 . 90 GLY H H 9.050 . 1 781 . 90 GLY CA C 46.280 . 1 782 . 90 GLY HA3 H 3.815 . 2 783 . 90 GLY HA2 H 3.994 . 2 784 . 90 GLY C C 175.911 . 1 785 . 91 GLY N N 108.070 . 1 786 . 91 GLY H H 7.837 . 1 787 . 91 GLY CA C 46.910 . 1 788 . 91 GLY HA3 H 3.459 . 2 789 . 91 GLY HA2 H 3.796 . 2 790 . 91 GLY C C 177.853 . 1 791 . 92 LYS N N 121.300 . 1 792 . 92 LYS H H 8.282 . 1 793 . 92 LYS CA C 56.120 . 1 794 . 92 LYS HA H 4.797 . 1 795 . 92 LYS CB C 36.130 . 1 796 . 92 LYS HB3 H 1.577 . 2 797 . 92 LYS HB2 H 1.779 . 2 798 . 92 LYS HD3 H 1.416 . 2 799 . 92 LYS CE C 43.370 . 1 800 . 92 LYS HE3 H 2.962 . 2 801 . 92 LYS C C 175.420 . 1 802 . 93 GLY N N 114.842 . 1 803 . 93 GLY H H 8.820 . 1 804 . 93 GLY CA C 46.700 . 1 805 . 93 GLY HA3 H 3.888 . 2 806 . 93 GLY HA2 H 5.111 . 2 807 . 93 GLY C C 177.734 . 1 808 . 94 VAL N N 110.872 . 1 809 . 94 VAL H H 9.383 . 1 810 . 94 VAL CA C 58.742 . 1 811 . 94 VAL HA H 5.491 . 1 812 . 94 VAL CB C 30.550 . 1 813 . 94 VAL HB H 2.372 . 1 814 . 94 VAL CG2 C 19.685 . 1 815 . 94 VAL HG2 H 0.450 . 2 816 . 94 VAL CG1 C 23.500 . 1 817 . 94 VAL HG1 H 0.879 . 2 818 . 94 VAL C C 175.671 . 1 819 . 95 SER N N 115.954 . 1 820 . 95 SER H H 9.749 . 1 821 . 95 SER CA C 57.274 . 1 822 . 95 SER HA H 6.050 . 1 823 . 95 SER CB C 67.846 . 1 824 . 95 SER HB3 H 3.715 . 2 825 . 95 SER HB2 H 4.187 . 2 826 . 95 SER C C 177.842 . 1 827 . 96 ARG N N 120.681 . 1 828 . 96 ARG H H 8.407 . 1 829 . 96 ARG CA C 52.280 . 1 830 . 96 ARG HA H 5.212 . 1 831 . 96 ARG CB C 37.600 . 1 832 . 96 ARG HB3 H 2.555 . 2 833 . 96 ARG HB2 H 2.771 . 2 834 . 97 PRO CA C 62.560 . 1 835 . 97 PRO HA H 5.024 . 1 836 . 97 PRO CB C 33.190 . 1 837 . 97 PRO HB3 H 2.059 . 2 838 . 97 PRO HB2 H 2.381 . 2 839 . 97 PRO CG C 27.320 . 1 840 . 97 PRO HG3 H 2.107 . 2 841 . 97 PRO HG2 H 2.164 . 2 842 . 97 PRO CD C 51.690 . 1 843 . 97 PRO HD3 H 3.832 . 2 844 . 97 PRO HD2 H 3.898 . 2 845 . 97 PRO C C 174.101 . 1 846 . 98 GLY N N 113.098 . 1 847 . 98 GLY H H 8.471 . 1 848 . 98 GLY CA C 47.530 . 1 849 . 98 GLY HA3 H 3.750 . 2 850 . 98 GLY HA2 H 4.738 . 2 851 . 98 GLY C C 179.821 . 1 852 . 99 GLN N N 117.178 . 1 853 . 99 GLN H H 8.069 . 1 854 . 99 GLN CA C 55.810 . 1 855 . 99 GLN HA H 3.849 . 1 856 . 99 GLN CB C 30.840 . 1 857 . 99 GLN HB3 H 1.774 . 2 858 . 99 GLN HB2 H 2.130 . 2 859 . 99 GLN CG C 35.250 . 1 860 . 99 GLN HG3 H 2.270 . 2 861 . 99 GLN HG2 H 2.496 . 2 862 . 99 GLN C C 173.777 . 1 863 . 100 GLU N N 123.262 . 1 864 . 100 GLU H H 10.030 . 1 865 . 100 GLU CA C 57.568 . 1 866 . 100 GLU HA H 4.355 . 1 867 . 100 GLU CB C 29.960 . 1 868 . 100 GLU HB3 H 2.222 . 2 869 . 100 GLU HB2 H 2.256 . 2 870 . 100 GLU CG C 36.130 . 1 871 . 100 GLU HG3 H 2.405 . 2 872 . 100 GLU HG2 H 2.482 . 2 873 . 100 GLU C C 174.378 . 1 874 . 101 GLU N N 121.148 . 1 875 . 101 GLU H H 8.766 . 1 876 . 101 GLU CA C 59.917 . 1 877 . 101 GLU HA H 4.350 . 1 878 . 101 GLU CB C 31.730 . 1 879 . 101 GLU HB3 H 2.059 . 2 880 . 101 GLU HB2 H 2.184 . 2 881 . 101 GLU CG C 37.890 . 1 882 . 101 GLU HG3 H 2.329 . 2 883 . 101 GLU HG2 H 2.355 . 2 884 . 101 GLU C C 175.784 . 1 885 . 102 GLN N N 113.308 . 1 886 . 102 GLN H H 7.731 . 1 887 . 102 GLN CA C 54.340 . 1 888 . 102 GLN HA H 5.635 . 1 889 . 102 GLN CB C 34.070 . 1 890 . 102 GLN HB3 H 1.698 . 2 891 . 102 GLN HB2 H 1.905 . 2 892 . 102 GLN CG C 34.660 . 1 893 . 102 GLN HG3 H 1.842 . 2 894 . 102 GLN HG2 H 1.919 . 2 895 . 102 GLN C C 176.869 . 1 896 . 103 VAL N N 115.310 . 1 897 . 103 VAL H H 7.771 . 1 898 . 103 VAL CA C 59.917 . 1 899 . 103 VAL HA H 4.446 . 1 900 . 103 VAL CB C 36.420 . 1 901 . 103 VAL HB H 1.905 . 1 902 . 103 VAL CG2 C 19.391 . 1 903 . 103 VAL HG2 H -0.200 . 2 904 . 103 VAL CG1 C 23.210 . 1 905 . 103 VAL HG1 H 0.373 . 2 906 . 103 VAL C C 177.653 . 1 907 . 104 PHE N N 119.280 . 1 908 . 104 PHE H H 8.384 . 1 909 . 104 PHE CA C 56.980 . 1 910 . 104 PHE HA H 5.601 . 1 911 . 104 PHE CB C 42.630 . 1 912 . 104 PHE HB3 H 2.954 . 2 913 . 104 PHE HB2 H 3.229 . 2 914 . 104 PHE CD1 C 132.260 . 1 915 . 104 PHE HD1 H 7.285 . 1 916 . 104 PHE CE1 C 130.983 . 1 917 . 104 PHE HE1 H 7.250 . 1 918 . 104 PHE CE2 C 130.983 . 1 919 . 104 PHE HE2 H 7.250 . 1 920 . 104 PHE CD2 C 132.260 . 1 921 . 104 PHE HD2 H 7.285 . 1 922 . 104 PHE C C 175.009 . 1 923 . 105 PHE N N 116.711 . 1 924 . 105 PHE H H 8.481 . 1 925 . 105 PHE CA C 56.980 . 1 926 . 105 PHE HA H 4.875 . 1 927 . 105 PHE CB C 41.610 . 1 928 . 105 PHE HB3 H 2.088 . 2 929 . 105 PHE HB2 H 2.276 . 2 930 . 105 PHE CD1 C 132.158 . 1 931 . 105 PHE HD1 H 6.540 . 1 932 . 105 PHE CE1 C 128.633 . 1 933 . 105 PHE HE1 H 6.682 . 1 934 . 105 PHE CE2 C 128.633 . 1 935 . 105 PHE HE2 H 6.682 . 1 936 . 105 PHE CD2 C 132.158 . 1 937 . 105 PHE HD2 H 6.540 . 1 938 . 105 PHE C C 179.788 . 1 939 . 106 ASP N N 117.769 . 1 940 . 106 ASP H H 8.784 . 1 941 . 106 ASP CA C 54.040 . 1 942 . 106 ASP HA H 5.419 . 1 943 . 106 ASP CB C 46.410 . 1 944 . 106 ASP HB3 H 2.401 . 1 945 . 106 ASP HB2 H 2.401 . 1 946 . 106 ASP C C 176.067 . 1 947 . 107 VAL N N 120.681 . 1 948 . 107 VAL H H 8.518 . 1 949 . 107 VAL CA C 62.266 . 1 950 . 107 VAL HA H 4.394 . 1 951 . 107 VAL CB C 33.000 . 1 952 . 107 VAL HB H 1.720 . 1 953 . 107 VAL CG2 C 21.150 . 1 954 . 107 VAL HG2 H 0.325 . 2 955 . 107 VAL CG1 C 19.980 . 1 956 . 107 VAL HG1 H 0.614 . 2 957 . 107 VAL C C 175.591 . 1 958 . 108 MET N N 126.176 . 1 959 . 108 MET H H 9.228 . 1 960 . 108 MET CA C 54.040 . 1 961 . 108 MET HA H 5.371 . 1 962 . 108 MET CB C 38.810 . 1 963 . 108 MET HB3 H 1.664 . 1 964 . 108 MET HB2 H 1.664 . 1 965 . 108 MET CG C 32.900 . 1 966 . 108 MET HG3 H 1.952 . 2 967 . 108 MET HG2 H 2.438 . 2 968 . 108 MET C C 175.636 . 1 969 . 109 ALA N N 123.950 . 1 970 . 109 ALA H H 9.244 . 1 971 . 109 ALA CA C 54.040 . 1 972 . 109 ALA HA H 4.119 . 1 973 . 109 ALA CB C 19.685 . 1 974 . 109 ALA HB H 1.384 . 1 975 . 109 ALA C C 175.169 . 1 976 . 110 ASP N N 126.520 . 1 977 . 110 ASP H H 8.369 . 1 978 . 110 ASP CA C 52.870 . 1 979 . 110 ASP HA H 4.921 . 1 980 . 110 ASP CB C 42.000 . 1 981 . 110 ASP HB3 H 1.982 . 2 982 . 110 ASP HB2 H 2.659 . 2 983 . 110 ASP C C 176.923 . 1 984 . 111 GLY N N 113.675 . 1 985 . 111 GLY H H 8.867 . 1 986 . 111 GLY CA C 44.350 . 1 987 . 111 GLY HA3 H 3.566 . 2 988 . 111 GLY HA2 H 4.263 . 2 989 . 111 GLY C C 177.906 . 1 990 . 112 ASN N N 119.980 . 1 991 . 112 ASN H H 8.542 . 1 992 . 112 ASN CA C 54.040 . 1 993 . 112 ASN HA H 4.964 . 1 994 . 112 ASN CB C 38.480 . 1 995 . 112 ASN HB3 H 2.772 . 2 996 . 112 ASN HB2 H 2.848 . 2 997 . 112 ASN C C 174.417 . 1 998 . 113 GLN N N 123.484 . 1 999 . 113 GLN H H 8.987 . 1 1000 . 113 GLN CA C 56.100 . 1 1001 . 113 GLN HA H 4.668 . 1 1002 . 113 GLN CB C 36.420 . 1 1003 . 113 GLN HB3 H 1.583 . 2 1004 . 113 GLN HB2 H 2.175 . 2 1005 . 113 GLN C C 178.015 . 1 1006 . 114 ASP N N 123.250 . 1 1007 . 114 ASP H H 8.440 . 1 1008 . 114 ASP CA C 54.040 . 1 1009 . 114 ASP HA H 5.323 . 1 1010 . 114 ASP CB C 42.000 . 1 1011 . 114 ASP HB3 H 2.533 . 2 1012 . 114 ASP HB2 H 2.656 . 2 1013 . 114 ASP C C 175.267 . 1 1014 . 115 ILE N N 123.373 . 1 1015 . 115 ILE H H 8.962 . 1 1016 . 115 ILE CA C 59.330 . 1 1017 . 115 ILE HA H 4.533 . 1 1018 . 115 ILE CB C 39.950 . 1 1019 . 115 ILE HB H 1.818 . 1 1020 . 115 ILE CG1 C 27.030 . 2 1021 . 115 ILE HG13 H 1.062 . 1 1022 . 115 ILE HG12 H 1.173 . 1 1023 . 115 ILE CD1 C 14.986 . 1 1024 . 115 ILE HD1 H 0.562 . 1 1025 . 115 ILE CG2 C 19.685 . 1 1026 . 115 ILE HG2 H 0.764 . 1 1027 . 115 ILE C C 176.177 . 1 1028 . 116 ALA N N 126.754 . 1 1029 . 116 ALA H H 7.966 . 1 1030 . 116 ALA CA C 50.230 . 1 1031 . 116 ALA HA H 4.442 . 1 1032 . 116 ALA CB C 18.355 . 1 1033 . 116 ALA HB H 0.668 . 1 1034 . 117 PRO CA C 63.734 . 1 1035 . 117 PRO HA H 4.105 . 1 1036 . 117 PRO CB C 32.900 . 1 1037 . 117 PRO HB3 H 1.843 . 2 1038 . 117 PRO HB2 H 2.266 . 2 1039 . 117 PRO CG C 28.500 . 1 1040 . 117 PRO HG3 H 1.838 . 2 1041 . 117 PRO HG2 H 2.107 . 2 1042 . 117 PRO CD C 51.110 . 1 1043 . 117 PRO HD3 H 3.484 . 2 1044 . 117 PRO HD2 H 3.821 . 2 1045 . 117 PRO C C 174.880 . 1 1046 . 118 GLY N N 110.639 . 1 1047 . 118 GLY H H 8.769 . 1 1048 . 118 GLY CA C 45.530 . 1 1049 . 118 GLY HA3 H 3.923 . 2 1050 . 118 GLY HA2 H 4.108 . 2 1051 . 118 GLY C C 180.717 . 1 1052 . 119 GLU N N 119.514 . 1 1053 . 119 GLU H H 8.059 . 1 1054 . 119 GLU CA C 55.410 . 1 1055 . 119 GLU HA H 5.151 . 1 1056 . 119 GLU CB C 33.780 . 1 1057 . 119 GLU HB3 H 1.746 . 2 1058 . 119 GLU HB2 H 1.910 . 2 1059 . 119 GLU CG C 38.190 . 1 1060 . 119 GLU HG3 H 1.963 . 2 1061 . 119 GLU HG2 H 2.146 . 2 1062 . 119 GLU C C 176.423 . 1 1063 . 120 TYR N N 125.119 . 1 1064 . 120 TYR H H 9.194 . 1 1065 . 120 TYR CA C 57.193 . 1 1066 . 120 TYR HA H 4.494 . 1 1067 . 120 TYR CB C 40.540 . 1 1068 . 120 TYR HB3 H 2.386 . 2 1069 . 120 TYR HB2 H 2.762 . 2 1070 . 120 TYR CD1 C 133.330 . 1 1071 . 120 TYR HD1 H 6.751 . 1 1072 . 120 TYR CE1 C 117.475 . 1 1073 . 120 TYR HE1 H 6.393 . 1 1074 . 120 TYR CE2 C 117.475 . 1 1075 . 120 TYR HE2 H 6.393 . 1 1076 . 120 TYR CD2 C 133.330 . 1 1077 . 120 TYR HD2 H 6.751 . 1 1078 . 120 TYR C C 177.409 . 1 1079 . 121 ARG N N 124.885 . 1 1080 . 121 ARG H H 8.601 . 1 1081 . 121 ARG CA C 55.950 . 1 1082 . 121 ARG HA H 4.714 . 1 1083 . 121 ARG CB C 32.790 . 1 1084 . 121 ARG HB3 H 1.646 . 2 1085 . 121 ARG HB2 H 1.793 . 2 1086 . 121 ARG C C 176.685 . 1 1087 . 122 PHE N N 118.813 . 1 1088 . 122 PHE H H 8.280 . 1 1089 . 122 PHE CA C 55.510 . 1 1090 . 122 PHE HA H 5.111 . 1 1091 . 122 PHE CB C 42.300 . 1 1092 . 122 PHE HB3 H 2.719 . 2 1093 . 122 PHE HB2 H 2.753 . 2 1094 . 122 PHE CD1 C 131.570 . 1 1095 . 122 PHE HD1 H 6.789 . 1 1096 . 122 PHE CE1 C 130.102 . 1 1097 . 122 PHE HE1 H 6.867 . 1 1098 . 122 PHE CZ C 128.633 . 1 1099 . 122 PHE HZ H 6.722 . 1 1100 . 122 PHE CE2 C 130.102 . 1 1101 . 122 PHE HE2 H 6.867 . 1 1102 . 122 PHE CD2 C 131.570 . 1 1103 . 122 PHE HD2 H 6.789 . 1 1104 . 123 SER N N 116.944 . 1 1105 . 123 SER H H 9.060 . 1 1106 . 123 SER CA C 56.980 . 1 1107 . 123 SER HA H 5.165 . 1 1108 . 123 SER CB C 64.615 . 1 1109 . 123 SER HB3 H 3.739 . 2 1110 . 123 SER HB2 H 3.787 . 2 1111 . 124 VAL N N 126.520 . 1 1112 . 124 VAL H H 9.030 . 1 1113 . 124 VAL CA C 60.540 . 1 1114 . 124 VAL HA H 4.461 . 1 1115 . 124 VAL CB C 35.840 . 1 1116 . 124 VAL HB H 1.705 . 1 1117 . 124 VAL CG2 C 22.330 . 1 1118 . 124 VAL HG2 H 0.623 . 2 1119 . 124 VAL CG1 C 22.330 . 1 1120 . 124 VAL HG1 H 0.678 . 2 1121 . 124 VAL C C 177.890 . 1 1122 . 125 GLY N N 112.040 . 1 1123 . 125 GLY H H 7.861 . 1 1124 . 125 GLY CA C 43.080 . 1 1125 . 125 GLY HA3 H 2.199 . 2 1126 . 125 GLY HA2 H 4.605 . 2 1127 . 125 GLY C C 180.566 . 1 1128 . 126 GLY N N 103.632 . 1 1129 . 126 GLY H H 7.367 . 1 1130 . 126 GLY CA C 46.110 . 1 1131 . 126 GLY HA3 H 3.002 . 2 1132 . 126 GLY HA2 H 4.278 . 2 1133 . 126 GLY C C 180.098 . 1 1134 . 127 ALA N N 120.447 . 1 1135 . 127 ALA H H 9.295 . 1 1136 . 127 ALA CA C 51.990 . 1 1137 . 127 ALA HA H 4.908 . 1 1138 . 127 ALA CB C 24.384 . 1 1139 . 127 ALA HB H 1.713 . 1 1140 . 127 ALA C C 175.571 . 1 1141 . 128 CYS N N 121.382 . 1 1142 . 128 CYS H H 8.838 . 1 1143 . 128 CYS CA C 55.220 . 1 1144 . 128 CYS HA H 4.644 . 1 1145 . 128 CYS CB C 43.260 . 1 1146 . 129 VAL HA H 4.127 . 1 1147 . 129 VAL HB H 2.043 . 1 1148 . 131 PRO CA C 62.853 . 1 1149 . 131 PRO HA H 4.127 . 1 1150 . 131 PRO CB C 33.490 . 1 1151 . 131 PRO HB3 H 2.064 . 1 1152 . 131 PRO HB2 H 2.064 . 1 1153 . 131 PRO CG C 21.960 . 1 1154 . 131 PRO HG3 H 0.959 . 1 1155 . 131 PRO HG2 H 0.959 . 1 1156 . 131 PRO CD C 49.970 . 1 1157 . 131 PRO HD3 H 3.880 . 1 1158 . 131 PRO HD2 H 3.880 . 1 1159 . 131 PRO C C 175.096 . 1 1160 . 132 GLN N N 125.119 . 1 1161 . 132 GLN H H 8.493 . 1 1162 . 132 GLN CA C 56.460 . 1 1163 . 132 GLN HA H 4.273 . 1 1164 . 132 GLN CB C 31.790 . 1 1165 . 132 GLN HB3 H 1.699 . 2 1166 . 132 GLN HB2 H 1.811 . 2 1167 . 132 GLN C C 174.615 . 1 1168 . 133 GLU N N 119.526 . 1 1169 . 133 GLU H H 8.559 . 1 1170 . 133 GLU CA C 57.014 . 1 1171 . 133 GLU HA H 4.326 . 1 1172 . 133 GLU CB C 30.660 . 1 1173 . 133 GLU HB3 H 1.738 . 2 1174 . 133 GLU HB2 H 1.838 . 2 1175 . 133 GLU C C 174.901 . 1 1176 . 134 ASP N N 121.382 . 1 1177 . 134 ASP H H 8.395 . 1 1178 . 134 ASP CA C 54.920 . 1 1179 . 134 ASP HA H 4.576 . 1 1180 . 134 ASP CB C 42.300 . 1 1181 . 134 ASP HB3 H 2.663 . 2 1182 . 134 ASP HB2 H 2.723 . 2 1183 . 134 ASP C C 175.009 . 1 1184 . 135 ASN N N 118.579 . 1 1185 . 135 ASN H H 8.258 . 1 1186 . 135 ASN CA C 54.340 . 1 1187 . 135 ASN HA H 4.665 . 1 1188 . 135 ASN CB C 39.360 . 1 1189 . 135 ASN HB3 H 2.788 . 2 1190 . 135 ASN HB2 H 2.838 . 2 1191 . 135 ASN C C 175.453 . 1 1192 . 136 LYS N N 121.999 . 1 1193 . 136 LYS H H 8.240 . 1 1194 . 136 LYS CA C 57.274 . 1 1195 . 136 LYS HA H 4.280 . 1 1196 . 136 LYS CB C 33.780 . 1 1197 . 136 LYS HB3 H 1.785 . 2 1198 . 136 LYS HB2 H 1.871 . 2 1199 . 136 LYS CG C 30.050 . 1 1200 . 136 LYS HG3 H 1.657 . 1 1201 . 136 LYS HG2 H 1.657 . 1 1202 . 136 LYS CD C 25.270 . 1 1203 . 136 LYS HD3 H 1.393 . 2 1204 . 136 LYS HD2 H 1.449 . 2 1205 . 136 LYS CE C 43.280 . 1 1206 . 136 LYS HE3 H 2.994 . 1 1207 . 136 LYS HE2 H 2.994 . 1 1208 . 136 LYS C C 174.188 . 1 1209 . 137 GLN N N 117.964 . 1 1210 . 137 GLN H H 7.822 . 1 1211 . 137 GLN CA C 56.980 . 1 1212 . 137 GLN HA H 4.266 . 1 1213 . 137 GLN CB C 29.960 . 1 1214 . 137 GLN HB3 H 1.957 . 2 1215 . 137 GLN HB2 H 2.037 . 2 1216 . 137 GLN CG C 35.040 . 1 1217 . 137 GLN HG3 H 1.960 . 2 1218 . 137 GLN HG2 H 2.038 . 2 1219 . 137 GLN C C 174.534 . 1 1220 . 138 GLY N N 120.837 . 1 1221 . 138 GLY H H 8.497 . 1 1222 . 138 GLY CA C 46.210 . 1 1223 . 138 GLY HA3 H 3.863 . 1 1224 . 138 GLY HA2 H 3.863 . 1 1225 . 138 GLY C C 177.344 . 1 1226 . 139 PHE N N 119.980 . 1 1227 . 139 PHE H H 8.025 . 1 1228 . 139 PHE CA C 57.861 . 1 1229 . 139 PHE HA H 4.664 . 1 1230 . 139 PHE CB C 40.770 . 1 1231 . 139 PHE HB3 H 2.963 . 2 1232 . 139 PHE HB2 H 3.047 . 2 1233 . 139 PHE CD1 C 131.570 . 1 1234 . 139 PHE HD1 H 7.159 . 1 1235 . 139 PHE CD2 C 131.570 . 1 1236 . 139 PHE HD2 H 7.159 . 1 1237 . 139 PHE C C 175.615 . 1 1238 . 140 THR N N 119.980 . 1 1239 . 140 THR H H 8.135 . 1 1240 . 140 THR CA C 59.821 . 1 1241 . 140 THR CB C 70.350 . 1 1242 . 141 PRO CA C 63.441 . 1 1243 . 141 PRO HA H 4.362 . 1 1244 . 141 PRO CB C 32.610 . 1 1245 . 141 PRO HB3 H 1.860 . 2 1246 . 141 PRO HB2 H 2.267 . 2 1247 . 141 PRO CG C 28.200 . 1 1248 . 141 PRO HG3 H 1.916 . 1 1249 . 141 PRO HG2 H 1.916 . 1 1250 . 141 PRO CD C 51.690 . 1 1251 . 141 PRO HD3 H 3.646 . 2 1252 . 141 PRO HD2 H 3.697 . 2 1253 . 141 PRO C C 174.447 . 1 1254 . 142 SER N N 116.711 . 1 1255 . 142 SER H H 8.441 . 1 1256 . 142 SER CA C 59.036 . 1 1257 . 142 SER HA H 4.602 . 1 1258 . 142 SER CB C 64.909 . 1 1259 . 142 SER HB3 H 3.886 . 2 1260 . 142 SER HB2 H 4.022 . 2 1261 . 142 SER C C 176.242 . 1 1262 . 143 GLY N N 110.638 . 1 1263 . 143 GLY H H 8.473 . 1 1264 . 143 GLY CA C 46.410 . 1 1265 . 143 GLY HA3 H 4.220 . 2 1266 . 143 GLY HA2 H 4.571 . 2 1267 . 143 GLY C C 177.812 . 1 1268 . 144 THR N N 117.178 . 1 1269 . 144 THR H H 8.798 . 1 1270 . 144 THR CA C 60.211 . 1 1271 . 144 THR HA H 4.718 . 1 1272 . 144 THR CB C 70.489 . 1 1273 . 144 THR HB H 4.053 . 1 1274 . 144 THR CG2 C 22.330 . 1 1275 . 144 THR HG2 H 1.149 . 1 1276 . 144 THR C C 175.485 . 1 1277 . 145 THR N N 116.944 . 1 1278 . 145 THR H H 8.243 . 1 1279 . 145 THR CA C 61.092 . 1 1280 . 145 THR HA H 5.280 . 1 1281 . 145 THR CB C 72.360 . 1 1282 . 145 THR HB H 4.000 . 1 1283 . 145 THR CG2 C 22.680 . 1 1284 . 145 THR HG2 H 1.082 . 1 1285 . 145 THR C C 176.804 . 1 1286 . 146 GLY N N 111.573 . 1 1287 . 146 GLY H H 8.946 . 1 1288 . 146 GLY CA C 45.450 . 1 1289 . 146 GLY HA3 H 3.404 . 2 1290 . 146 GLY HA2 H 4.565 . 2 1291 . 146 GLY C C 179.737 . 1 1292 . 147 THR N N 113.441 . 1 1293 . 147 THR H H 8.385 . 1 1294 . 147 THR CA C 60.504 . 1 1295 . 147 THR HA H 5.457 . 1 1296 . 147 THR CB C 72.544 . 1 1297 . 147 THR HB H 4.039 . 1 1298 . 147 THR CG2 C 21.740 . 1 1299 . 147 THR HG2 H 1.125 . 1 1300 . 147 THR C C 177.472 . 1 1301 . 148 THR N N 116.711 . 1 1302 . 148 THR H H 8.332 . 1 1303 . 148 THR CA C 61.221 . 1 1304 . 148 THR HA H 4.547 . 1 1305 . 148 THR CB C 69.020 . 1 1306 . 148 THR HB H 3.882 . 1 1307 . 148 THR CG2 C 19.685 . 1 1308 . 148 THR HG2 H 0.636 . 1 1309 . 148 THR C C 180.198 . 1 1310 . 149 LYS N N 120.681 . 1 1311 . 149 LYS H H 8.109 . 1 1312 . 149 LYS CA C 55.410 . 1 1313 . 149 LYS HA H 5.124 . 1 1314 . 149 LYS CB C 36.570 . 1 1315 . 149 LYS HB3 H 1.522 . 2 1316 . 149 LYS HB2 H 1.621 . 2 1317 . 149 LYS CG C 25.030 . 1 1318 . 149 LYS HG3 H 1.220 . 1 1319 . 149 LYS HG2 H 1.220 . 1 1320 . 149 LYS CD C 30.880 . 1 1321 . 149 LYS HD3 H 1.504 . 1 1322 . 149 LYS HD2 H 1.504 . 1 1323 . 149 LYS CE C 43.270 . 1 1324 . 149 LYS HE3 H 2.840 . 1 1325 . 149 LYS HE2 H 2.840 . 1 1326 . 149 LYS C C 176.925 . 1 1327 . 150 LEU N N 126.754 . 1 1328 . 150 LEU H H 9.069 . 1 1329 . 150 LEU CA C 54.340 . 1 1330 . 150 LEU HA H 4.811 . 1 1331 . 150 LEU CB C 46.700 . 1 1332 . 150 LEU HB3 H 1.395 . 2 1333 . 150 LEU HB2 H 1.925 . 2 1334 . 150 LEU CG C 28.200 . 1 1335 . 150 LEU HG H 1.440 . 1 1336 . 150 LEU CD1 C 24.380 . 1 1337 . 150 LEU HD1 H 0.995 . 2 1338 . 150 LEU CD2 C 26.730 . 1 1339 . 150 LEU HD2 H 0.693 . 2 1340 . 150 LEU C C 175.820 . 1 1341 . 151 THR N N 124.885 . 1 1342 . 151 THR H H 8.794 . 1 1343 . 151 THR CA C 63.146 . 1 1344 . 151 THR HA H 4.928 . 1 1345 . 151 THR CB C 69.901 . 1 1346 . 151 THR HB H 4.037 . 1 1347 . 151 THR CG2 C 22.040 . 1 1348 . 151 THR HG2 H 1.154 . 1 1349 . 151 THR C C 177.388 . 1 1350 . 152 VAL N N 130.023 . 1 1351 . 152 VAL H H 9.211 . 1 1352 . 152 VAL CA C 61.973 . 1 1353 . 152 VAL HA H 4.669 . 1 1354 . 152 VAL CB C 34.660 . 1 1355 . 152 VAL HB H 2.184 . 1 1356 . 152 VAL CG2 C 22.040 . 1 1357 . 152 VAL HG2 H 0.740 . 2 1358 . 152 VAL CG1 C 22.040 . 1 1359 . 152 VAL HG1 H 0.846 . 2 1360 . 152 VAL C C 176.414 . 1 1361 . 153 THR N N 126.642 . 1 1362 . 153 THR H H 8.368 . 1 1363 . 153 THR CA C 63.169 . 1 1364 . 153 THR CB C 71.303 . 1 stop_ save_