data_25002 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the LysM region of the E. coli Intimin periplasmic domain ; _BMRB_accession_number 25002 _BMRB_flat_file_name bmr25002.str _Entry_type original _Submission_date 2014-06-05 _Accession_date 2014-06-05 _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 Coles Murray . . 2 Chaubey Manish . . 3 Leo Jack C. . 4 Linke Dirk . . 5 Schuetz Monika C. . 6 Goetz Friedrich . . 7 Autenrieth Ingo B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 456 "13C chemical shifts" 315 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-10 original author . stop_ _Original_release_date 2014-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The intimin periplasmic domain mediates dimerisation and binding to peptidoglycan' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25353290 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Leo Jack C. . 2 Oberhettinger Philipp . . 3 Chaubey Manish . . 4 Schuetz Monika . . 5 Kuehner Daniel . . 6 Goetz Friedrich . . 7 Coles Murray . . 8 Autenrieth Ingo B. . 9 Linke Dirk . . stop_ _Journal_abbreviation 'Mol. Microbiol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'LysM region of the E. coli Intimin periplasmic domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LysM $LysM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LysM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LysM _Molecular_mass 12568.278 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MNGENYFKLGSDSKLLTHNS YQNRLFYTLKTGETVADLSK SQDINLSTIWSLNKHLYSSE SEMMKAAPGQQIILPLKKLP FEYSALPLLGSAPLVAAGGV AGHTNGSGSENLYFQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 39 MET 2 40 ASN 3 41 GLY 4 42 GLU 5 43 ASN 6 44 TYR 7 45 PHE 8 46 LYS 9 47 LEU 10 48 GLY 11 49 SER 12 50 ASP 13 51 SER 14 52 LYS 15 53 LEU 16 54 LEU 17 55 THR 18 56 HIS 19 57 ASN 20 58 SER 21 59 TYR 22 60 GLN 23 61 ASN 24 62 ARG 25 63 LEU 26 64 PHE 27 65 TYR 28 66 THR 29 67 LEU 30 68 LYS 31 69 THR 32 70 GLY 33 71 GLU 34 72 THR 35 73 VAL 36 74 ALA 37 75 ASP 38 76 LEU 39 77 SER 40 78 LYS 41 79 SER 42 80 GLN 43 81 ASP 44 82 ILE 45 83 ASN 46 84 LEU 47 85 SER 48 86 THR 49 87 ILE 50 88 TRP 51 89 SER 52 90 LEU 53 91 ASN 54 92 LYS 55 93 HIS 56 94 LEU 57 95 TYR 58 96 SER 59 97 SER 60 98 GLU 61 99 SER 62 100 GLU 63 101 MET 64 102 MET 65 103 LYS 66 104 ALA 67 105 ALA 68 106 PRO 69 107 GLY 70 108 GLN 71 109 GLN 72 110 ILE 73 111 ILE 74 112 LEU 75 113 PRO 76 114 LEU 77 115 LYS 78 116 LYS 79 117 LEU 80 118 PRO 81 119 PHE 82 120 GLU 83 121 TYR 84 122 SER 85 123 ALA 86 124 LEU 87 125 PRO 88 126 LEU 89 127 LEU 90 128 GLY 91 129 SER 92 130 ALA 93 131 PRO 94 132 LEU 95 133 VAL 96 134 ALA 97 135 ALA 98 136 GLY 99 137 GLY 100 138 VAL 101 139 ALA 102 140 GLY 103 141 HIS 104 142 THR 105 143 ASN 106 144 GLY 107 145 SER 108 146 GLY 109 147 SER 110 148 GLU 111 149 ASN 112 150 LEU 113 151 TYR 114 152 PHE 115 153 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MPW "Solution Structure Of The Lysm Region Of The E. Coli Intimin Periplasmic Domain" 100.00 115 100.00 100.00 2.04e-76 DBJ BAB37982 "Gamma intimin [Escherichia coli O157:H7 str. Sakai]" 90.43 934 99.04 100.00 7.12e-62 DBJ BAD20939 "intimin [Escherichia coli O157:H45]" 90.43 144 100.00 100.00 3.29e-68 DBJ BAD20940 "intimin [Escherichia coli O55:H51]" 90.43 144 100.00 100.00 2.47e-68 DBJ BAD20941 "intimin, partial [Escherichia coli OUT:H45]" 90.43 144 100.00 100.00 2.47e-68 DBJ BAD20942 "intimin, partial [Escherichia coli]" 90.43 144 100.00 100.00 2.47e-68 EMBL CAA42967 "ECOEHECAE [Escherichia coli]" 90.43 935 99.04 100.00 6.55e-62 EMBL CAA77642 "EHEC attaching and effacing (Eae) protein [Escherichia coli]" 90.43 934 99.04 100.00 6.85e-62 EMBL CAC21552 "intimin zeta [Escherichia coli]" 89.57 938 99.03 99.03 4.01e-61 EMBL CAC24714 "intimin zeta [Escherichia coli]" 89.57 938 99.03 99.03 4.01e-61 EMBL CAC59747 "intimin-jota [Escherichia coli]" 90.43 937 100.00 100.00 1.89e-62 GB AAA62775 "eae [Escherichia coli]" 90.43 939 99.04 99.04 1.16e-61 GB AAB52913 "intimin [Escherichia coli]" 90.43 940 99.04 99.04 1.08e-61 GB AAC31504 "L0025 [Escherichia coli O157:H7 str. EDL933]" 90.43 934 99.04 100.00 7.12e-62 GB AAC38392 "intimin [Escherichia coli]" 90.43 939 99.04 99.04 1.16e-61 GB AAD05498 "gamma intimin [Escherichia coli]" 90.43 934 99.04 100.00 7.12e-62 PRF 1905283A "eae gene" 90.43 935 99.04 100.00 6.55e-62 REF NP_312586 "gamma intimin [Escherichia coli O157:H7 str. Sakai]" 90.43 934 99.04 100.00 7.12e-62 REF WP_000430959 "hypothetical protein, partial [Escherichia coli]" 89.57 894 99.03 100.00 3.16e-61 REF WP_000627883 "hypothetical protein [Escherichia coli]" 90.43 934 99.04 100.00 7.64e-62 REF WP_000627884 "hypothetical protein [Escherichia coli]" 90.43 934 99.04 100.00 7.20e-62 REF WP_000627885 "intimin [Escherichia coli]" 90.43 934 99.04 100.00 7.12e-62 SP P19809 "RecName: Full=Intimin; AltName: Full=Attaching and effacing protein; Short=Eae protein" 90.43 939 100.00 100.00 2.20e-62 SP P43261 "RecName: Full=Intimin; AltName: Full=Attaching and effacing protein; Short=Eae protein; AltName: Full=Gamma-intimin" 90.43 934 99.04 100.00 7.12e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LysM '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 $LysM 'recombinant technology' . Escherichia coli . pASK-IBA 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 $LysM 0.5 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LysM 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_NMR-SPIRIT _Saveframe_category software _Name NMR-SPIRIT _Version 1.1 loop_ _Vendor _Address _Electronic_address 'In house' . . stop_ loop_ _Task refinement stop_ _Details 'NOESY back-calculation suite' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCANNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCANNH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_CNH-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH-NOESY' _Sample_label $sample_2 save_ save_3D_NNH-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NNH-NOESY' _Sample_label $sample_1 save_ save_3D_CCH-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-NOESY' _Sample_label $sample_2 save_ save_2D_12C-filtered_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 12C-filtered 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.4 . pH pressure 1 . atm 'ionic strength' 250 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 2.6 . indirect . . . 0.251449530 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D C(CO)NH' '3D HNCANNH' '3D HCCH-TOCSY' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name LysM _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 61 23 ASN HA H 4.67 0.02 1 2 61 23 ASN HB2 H 2.74 0.02 1 3 61 23 ASN HB3 H 2.74 0.02 1 4 61 23 ASN C C 174.43 0.05 1 5 61 23 ASN CA C 53.16 0.05 1 6 61 23 ASN CB C 38.57 0.05 1 7 62 24 ARG H H 7.92 0.02 1 8 62 24 ARG HA H 4.71 0.02 1 9 62 24 ARG HB2 H 1.51 0.02 1 10 62 24 ARG HB3 H 1.51 0.02 1 11 62 24 ARG HG2 H 1.41 0.02 1 12 62 24 ARG HG3 H 1.41 0.02 1 13 62 24 ARG HD2 H 2.96 0.02 1 14 62 24 ARG HD3 H 2.96 0.02 1 15 62 24 ARG C C 173.61 0.05 1 16 62 24 ARG CA C 54.79 0.05 1 17 62 24 ARG CB C 32.93 0.05 1 18 62 24 ARG CG C 26.52 0.05 1 19 62 24 ARG CD C 43.35 0.05 1 20 62 24 ARG N N 119.53 0.05 1 21 63 25 LEU H H 8.79 0.02 1 22 63 25 LEU HA H 4.55 0.02 1 23 63 25 LEU HB2 H 1.59 0.02 2 24 63 25 LEU HB3 H 1.42 0.02 2 25 63 25 LEU HG H 1.44 0.02 1 26 63 25 LEU HD1 H 0.90 0.02 2 27 63 25 LEU HD2 H 0.82 0.02 2 28 63 25 LEU C C 174.75 0.05 1 29 63 25 LEU CA C 53.69 0.05 1 30 63 25 LEU CB C 44.52 0.05 1 31 63 25 LEU CG C 27.21 0.05 1 32 63 25 LEU CD1 C 24.47 0.05 2 33 63 25 LEU CD2 C 25.54 0.05 2 34 63 25 LEU N N 122.62 0.05 1 35 64 26 PHE H H 8.62 0.02 1 36 64 26 PHE HA H 4.57 0.02 1 37 64 26 PHE HB2 H 2.95 0.02 2 38 64 26 PHE HB3 H 2.75 0.02 2 39 64 26 PHE HD1 H 7.07 0.02 1 40 64 26 PHE HD2 H 7.07 0.02 1 41 64 26 PHE C C 174.06 0.05 1 42 64 26 PHE CA C 57.33 0.05 1 43 64 26 PHE CB C 38.77 0.05 1 44 64 26 PHE N N 123.36 0.05 1 45 65 27 TYR H H 9.16 0.02 1 46 65 27 TYR HA H 4.50 0.02 1 47 65 27 TYR HB2 H 3.02 0.02 2 48 65 27 TYR HB3 H 2.59 0.02 2 49 65 27 TYR HD1 H 6.74 0.02 1 50 65 27 TYR HD2 H 6.74 0.02 1 51 65 27 TYR HE1 H 6.58 0.02 1 52 65 27 TYR HE2 H 6.58 0.02 1 53 65 27 TYR CA C 57.79 0.05 1 54 65 27 TYR CB C 41.62 0.05 1 55 65 27 TYR N N 128.80 0.05 1 56 66 28 THR H H 7.53 0.02 1 57 66 28 THR HA H 4.33 0.02 1 58 66 28 THR HB H 3.59 0.02 1 59 66 28 THR HG2 H 0.90 0.02 1 60 66 28 THR C C 172.76 0.05 1 61 66 28 THR CA C 61.68 0.05 1 62 66 28 THR CB C 69.05 0.05 1 63 66 28 THR CG2 C 21.18 0.05 1 64 66 28 THR N N 124.42 0.05 1 65 67 29 LEU H H 8.19 0.02 1 66 67 29 LEU HA H 4.22 0.02 1 67 67 29 LEU HB2 H 1.75 0.02 1 68 67 29 LEU HB3 H 1.39 0.02 1 69 67 29 LEU HG H 1.58 0.02 1 70 67 29 LEU HD1 H 0.69 0.02 1 71 67 29 LEU HD2 H 0.71 0.02 1 72 67 29 LEU C C 174.35 0.05 1 73 67 29 LEU CA C 56.52 0.05 1 74 67 29 LEU CB C 41.92 0.05 1 75 67 29 LEU CG C 28.40 0.05 1 76 67 29 LEU CD1 C 26.16 0.05 1 77 67 29 LEU CD2 C 24.25 0.05 1 78 67 29 LEU N N 126.44 0.05 1 79 68 30 LYS HA H 4.43 0.02 1 80 68 30 LYS HB2 H 1.93 0.02 2 81 68 30 LYS HB3 H 1.63 0.02 2 82 68 30 LYS HG2 H 1.34 0.02 1 83 68 30 LYS HG3 H 1.34 0.02 1 84 68 30 LYS HD2 H 1.62 0.02 1 85 68 30 LYS HD3 H 1.62 0.02 1 86 68 30 LYS HE2 H 3.02 0.02 1 87 68 30 LYS HE3 H 3.02 0.02 1 88 68 30 LYS C C 175.69 0.05 1 89 68 30 LYS CA C 54.43 0.05 1 90 68 30 LYS CB C 33.79 0.05 1 91 68 30 LYS CG C 24.74 0.05 1 92 68 30 LYS CD C 28.71 0.05 1 93 68 30 LYS CE C 41.91 0.05 1 94 69 31 THR H H 8.10 0.02 1 95 69 31 THR HA H 3.72 0.02 1 96 69 31 THR HB H 3.93 0.02 1 97 69 31 THR HG2 H 1.20 0.02 1 98 69 31 THR C C 179.46 0.05 1 99 69 31 THR CA C 65.06 0.05 1 100 69 31 THR CB C 68.67 0.05 1 101 69 31 THR CG2 C 21.54 0.05 1 102 69 31 THR N N 114.30 0.05 1 103 70 32 GLY H H 8.60 0.02 1 104 70 32 GLY HA2 H 4.14 0.02 2 105 70 32 GLY HA3 H 3.66 0.02 2 106 70 32 GLY C C 173.11 0.05 1 107 70 32 GLY CA C 45.33 0.05 1 108 70 32 GLY N N 114.72 0.05 1 109 71 33 GLU H H 8.07 0.02 1 110 71 33 GLU HA H 4.72 0.02 1 111 71 33 GLU HB2 H 2.06 0.02 1 112 71 33 GLU HB3 H 2.06 0.02 1 113 71 33 GLU HG2 H 2.22 0.02 2 114 71 33 GLU HG3 H 2.13 0.02 2 115 71 33 GLU C C 175.10 0.05 1 116 71 33 GLU CA C 55.55 0.05 1 117 71 33 GLU CB C 32.42 0.05 1 118 71 33 GLU CG C 36.79 0.05 1 119 71 33 GLU N N 120.89 0.05 1 120 72 34 THR H H 7.87 0.02 1 121 72 34 THR HA H 4.79 0.02 1 122 72 34 THR HB H 4.81 0.02 1 123 72 34 THR HG2 H 1.21 0.02 1 124 72 34 THR C C 175.34 0.05 1 125 72 34 THR CA C 58.86 0.05 1 126 72 34 THR CB C 72.64 0.05 1 127 72 34 THR CG2 C 21.43 0.05 1 128 72 34 THR N N 110.90 0.05 1 129 73 35 VAL H H 9.29 0.02 1 130 73 35 VAL HA H 3.42 0.02 1 131 73 35 VAL HB H 1.94 0.02 1 132 73 35 VAL HG1 H 0.81 0.02 1 133 73 35 VAL HG2 H 1.11 0.02 1 134 73 35 VAL C C 177.56 0.05 1 135 73 35 VAL CA C 67.09 0.05 1 136 73 35 VAL CB C 31.54 0.05 1 137 73 35 VAL CG1 C 21.99 0.05 1 138 73 35 VAL CG2 C 24.46 0.05 1 139 73 35 VAL N N 122.03 0.05 1 140 74 36 ALA H H 8.62 0.02 1 141 74 36 ALA HA H 3.88 0.02 1 142 74 36 ALA HB H 1.34 0.02 1 143 74 36 ALA C C 180.40 0.05 1 144 74 36 ALA CA C 55.50 0.05 1 145 74 36 ALA CB C 17.88 0.05 1 146 74 36 ALA N N 121.19 0.05 1 147 75 37 ASP H H 7.77 0.02 1 148 75 37 ASP HA H 4.34 0.02 1 149 75 37 ASP HB2 H 2.89 0.02 2 150 75 37 ASP HB3 H 2.77 0.02 2 151 75 37 ASP C C 178.77 0.05 1 152 75 37 ASP CA C 57.18 0.05 1 153 75 37 ASP CB C 40.81 0.05 1 154 75 37 ASP N N 118.60 0.05 1 155 76 38 LEU H H 8.11 0.02 1 156 76 38 LEU HA H 4.07 0.02 1 157 76 38 LEU HB2 H 1.60 0.02 2 158 76 38 LEU HB3 H 1.44 0.02 2 159 76 38 LEU HG H 1.56 0.02 1 160 76 38 LEU HD1 H 0.56 0.02 2 161 76 38 LEU HD2 H 0.49 0.02 2 162 76 38 LEU C C 178.49 0.05 1 163 76 38 LEU CA C 57.33 0.05 1 164 76 38 LEU CB C 41.98 0.05 1 165 76 38 LEU CG C 26.89 0.05 1 166 76 38 LEU CD1 C 24.45 0.05 2 167 76 38 LEU CD2 C 24.84 0.05 2 168 76 38 LEU N N 123.69 0.05 1 169 77 39 SER H H 8.13 0.02 1 170 77 39 SER HA H 4.01 0.02 1 171 77 39 SER HB2 H 3.90 0.02 1 172 77 39 SER HB3 H 3.90 0.02 1 173 77 39 SER HG H 5.47 0.02 1 174 77 39 SER C C 176.97 0.05 1 175 77 39 SER CA C 60.91 0.05 1 176 77 39 SER CB C 62.97 0.05 1 177 77 39 SER N N 112.33 0.05 1 178 78 40 LYS H H 7.45 0.02 1 179 78 40 LYS HA H 4.16 0.02 1 180 78 40 LYS HB2 H 1.92 0.02 1 181 78 40 LYS HB3 H 1.92 0.02 1 182 78 40 LYS HG2 H 1.52 0.02 2 183 78 40 LYS HG3 H 1.42 0.02 2 184 78 40 LYS HD2 H 1.63 0.02 1 185 78 40 LYS HD3 H 1.63 0.02 1 186 78 40 LYS HE2 H 2.94 0.02 1 187 78 40 LYS HE3 H 2.94 0.02 1 188 78 40 LYS C C 179.46 0.05 1 189 78 40 LYS CA C 58.45 0.05 1 190 78 40 LYS CB C 32.52 0.05 1 191 78 40 LYS CG C 24.84 0.05 1 192 78 40 LYS CD C 29.21 0.05 1 193 78 40 LYS CE C 41.64 0.05 1 194 78 40 LYS N N 118.52 0.05 1 195 79 41 SER H H 8.60 0.02 1 196 79 41 SER HA H 4.15 0.02 1 197 79 41 SER HB2 H 3.94 0.02 1 198 79 41 SER HB3 H 3.94 0.02 1 199 79 41 SER C C 176.45 0.05 1 200 79 41 SER CA C 60.99 0.05 1 201 79 41 SER CB C 62.62 0.05 1 202 79 41 SER N N 115.38 0.05 1 203 80 42 GLN H H 7.99 0.02 1 204 80 42 GLN HA H 4.24 0.02 1 205 80 42 GLN HB2 H 2.23 0.02 2 206 80 42 GLN HB3 H 1.60 0.02 2 207 80 42 GLN HG2 H 2.24 0.02 2 208 80 42 GLN HG3 H 2.02 0.02 2 209 80 42 GLN C C 174.73 0.05 1 210 80 42 GLN CA C 54.84 0.05 1 211 80 42 GLN CB C 28.55 0.05 1 212 80 42 GLN CG C 33.89 0.05 1 213 80 42 GLN N N 116.96 0.05 1 214 81 43 ASP H H 7.54 0.02 1 215 81 43 ASP HA H 4.26 0.02 1 216 81 43 ASP HB2 H 2.32 0.02 1 217 81 43 ASP HB3 H 3.07 0.02 1 218 81 43 ASP C C 174.11 0.05 1 219 81 43 ASP CA C 54.79 0.05 1 220 81 43 ASP CB C 39.03 0.05 1 221 81 43 ASP N N 119.59 0.05 1 222 82 44 ILE H H 7.93 0.02 1 223 82 44 ILE HA H 4.28 0.02 1 224 82 44 ILE HB H 1.34 0.02 1 225 82 44 ILE HG12 H 1.41 0.02 2 226 82 44 ILE HG13 H 0.86 0.02 2 227 82 44 ILE HG2 H 0.81 0.02 1 228 82 44 ILE HD1 H 0.68 0.02 1 229 82 44 ILE CA C 59.11 0.05 1 230 82 44 ILE CB C 41.45 0.05 1 231 82 44 ILE CG1 C 26.49 0.05 1 232 82 44 ILE CG2 C 18.00 0.05 1 233 82 44 ILE CD1 C 14.38 0.05 1 234 82 44 ILE N N 117.37 0.05 1 235 83 45 ASN H H 8.62 0.02 1 236 83 45 ASN HA H 4.44 0.02 1 237 83 45 ASN HB2 H 2.94 0.02 2 238 83 45 ASN HB3 H 2.84 0.02 2 239 83 45 ASN HD21 H 7.66 0.02 1 240 83 45 ASN HD22 H 7.03 0.02 1 241 83 45 ASN C C 177.77 0.05 1 242 83 45 ASN CA C 53.57 0.05 1 243 83 45 ASN CB C 38.77 0.05 1 244 83 45 ASN N N 125.40 0.05 1 245 83 45 ASN ND2 N 113.97 0.05 1 246 84 46 LEU H H 8.92 0.02 1 247 84 46 LEU HA H 3.87 0.02 1 248 84 46 LEU HB2 H 1.74 0.02 1 249 84 46 LEU HB3 H 1.48 0.02 1 250 84 46 LEU HD2 H 0.86 0.02 1 251 84 46 LEU CA C 58.24 0.05 1 252 84 46 LEU CB C 41.52 0.05 1 253 84 46 LEU CG C 28.82 0.05 1 254 84 46 LEU CD2 C 24.55 0.05 1 255 84 46 LEU N N 125.37 0.05 1 256 85 47 SER H H 8.64 0.02 1 257 85 47 SER HA H 4.73 0.02 1 258 85 47 SER HB2 H 3.95 0.02 1 259 85 47 SER HB3 H 3.95 0.02 1 260 85 47 SER C C 177.06 0.05 1 261 85 47 SER CA C 61.58 0.05 1 262 85 47 SER CB C 61.82 0.05 1 263 85 47 SER N N 115.11 0.05 1 264 86 48 THR H H 7.72 0.02 1 265 86 48 THR HA H 3.97 0.02 1 266 86 48 THR HB H 4.30 0.02 1 267 86 48 THR HG2 H 1.11 0.02 1 268 86 48 THR C C 176.25 0.05 1 269 86 48 THR CA C 66.03 0.05 1 270 86 48 THR CB C 68.06 0.05 1 271 86 48 THR CG2 C 21.64 0.05 1 272 86 48 THR N N 121.27 0.05 1 273 87 49 ILE H H 7.70 0.02 1 274 87 49 ILE HA H 3.46 0.02 1 275 87 49 ILE HB H 1.89 0.02 1 276 87 49 ILE HG12 H 1.81 0.02 2 277 87 49 ILE HG13 H 0.64 0.02 2 278 87 49 ILE HG2 H 0.96 0.02 1 279 87 49 ILE HD1 H 0.61 0.02 1 280 87 49 ILE C C 179.27 0.05 1 281 87 49 ILE CA C 66.69 0.05 1 282 87 49 ILE CB C 37.96 0.05 1 283 87 49 ILE CG1 C 29.42 0.05 1 284 87 49 ILE CG2 C 18.19 0.05 1 285 87 49 ILE CD1 C 12.77 0.05 1 286 87 49 ILE N N 120.89 0.05 1 287 88 50 TRP H H 8.98 0.02 1 288 88 50 TRP HA H 4.86 0.02 1 289 88 50 TRP HB2 H 3.28 0.02 2 290 88 50 TRP HB3 H 3.23 0.02 2 291 88 50 TRP HD1 H 7.18 0.02 1 292 88 50 TRP HE1 H 9.88 0.02 1 293 88 50 TRP HE3 H 7.19 0.02 1 294 88 50 TRP HZ2 H 7.43 0.02 1 295 88 50 TRP HH2 H 6.90 0.02 1 296 88 50 TRP C C 176.80 0.05 1 297 88 50 TRP CA C 59.77 0.05 1 298 88 50 TRP CB C 29.72 0.05 1 299 88 50 TRP N N 122.40 0.05 1 300 88 50 TRP NE1 N 127.70 0.05 1 301 89 51 SER H H 7.79 0.02 1 302 89 51 SER HA H 3.64 0.02 1 303 89 51 SER HB2 H 3.96 0.02 1 304 89 51 SER HB3 H 3.96 0.02 1 305 89 51 SER C C 175.96 0.05 1 306 89 51 SER CA C 61.95 0.05 1 307 89 51 SER CB C 62.67 0.05 1 308 89 51 SER N N 111.74 0.05 1 309 90 52 LEU H H 7.34 0.02 1 310 90 52 LEU HA H 4.21 0.02 1 311 90 52 LEU HB2 H 1.73 0.02 2 312 90 52 LEU HB3 H 1.32 0.02 2 313 90 52 LEU HG H 1.72 0.02 1 314 90 52 LEU HD1 H 0.60 0.02 1 315 90 52 LEU HD2 H 0.67 0.02 1 316 90 52 LEU C C 177.19 0.05 1 317 90 52 LEU CA C 55.60 0.05 1 318 90 52 LEU CB C 43.09 0.05 1 319 90 52 LEU CG C 26.78 0.05 1 320 90 52 LEU CD1 C 25.73 0.05 1 321 90 52 LEU CD2 C 22.45 0.05 1 322 90 52 LEU N N 117.89 0.05 1 323 91 53 ASN H H 7.65 0.02 1 324 91 53 ASN HA H 4.92 0.02 1 325 91 53 ASN HB2 H 2.68 0.02 1 326 91 53 ASN HB3 H 3.08 0.02 1 327 91 53 ASN HD21 H 8.32 0.02 1 328 91 53 ASN HD22 H 8.67 0.02 1 329 91 53 ASN C C 176.11 0.05 1 330 91 53 ASN CA C 54.74 0.05 1 331 91 53 ASN CB C 42.54 0.05 1 332 91 53 ASN N N 115.42 0.05 1 333 91 53 ASN ND2 N 117.93 0.05 1 334 92 54 LYS H H 7.28 0.02 1 335 92 54 LYS HA H 3.43 0.02 1 336 92 54 LYS HB2 H 1.13 0.02 1 337 92 54 LYS HB3 H 0.49 0.02 1 338 92 54 LYS HG2 H 0.72 0.02 2 339 92 54 LYS HG3 H 0.64 0.02 2 340 92 54 LYS HD2 H 1.26 0.02 2 341 92 54 LYS HD3 H 1.19 0.02 2 342 92 54 LYS HE2 H 2.61 0.02 1 343 92 54 LYS HE3 H 2.61 0.02 1 344 92 54 LYS CA C 58.51 0.05 1 345 92 54 LYS CB C 30.83 0.05 1 346 92 54 LYS CG C 22.89 0.05 1 347 92 54 LYS CD C 29.45 0.05 1 348 92 54 LYS CE C 41.72 0.05 1 349 92 54 LYS N N 120.14 0.05 1 350 93 55 HIS H H 8.57 0.02 1 351 93 55 HIS HA H 4.62 0.02 1 352 93 55 HIS HB2 H 3.08 0.02 2 353 93 55 HIS HB3 H 2.83 0.02 2 354 93 55 HIS C C 175.59 0.05 1 355 93 55 HIS CA C 56.21 0.05 1 356 93 55 HIS CB C 29.57 0.05 1 357 93 55 HIS N N 115.34 0.05 1 358 94 56 LEU H H 7.44 0.02 1 359 94 56 LEU HA H 4.11 0.02 1 360 94 56 LEU HB2 H 1.52 0.02 1 361 94 56 LEU HB3 H 1.01 0.02 1 362 94 56 LEU HG H 0.25 0.02 1 363 94 56 LEU HD1 H 0.58 0.02 1 364 94 56 LEU HD2 H 0.65 0.02 1 365 94 56 LEU C C 175.70 0.05 1 366 94 56 LEU CA C 54.94 0.05 1 367 94 56 LEU CB C 44.31 0.05 1 368 94 56 LEU CG C 26.09 0.05 1 369 94 56 LEU CD1 C 25.16 0.05 1 370 94 56 LEU CD2 C 22.93 0.05 1 371 94 56 LEU N N 121.47 0.05 1 372 95 57 TYR H H 7.24 0.02 1 373 95 57 TYR HA H 4.76 0.02 1 374 95 57 TYR HB2 H 2.78 0.02 1 375 95 57 TYR HB3 H 3.17 0.02 1 376 95 57 TYR HD1 H 7.15 0.02 1 377 95 57 TYR HD2 H 7.15 0.02 1 378 95 57 TYR HE1 H 6.83 0.02 1 379 95 57 TYR HE2 H 6.83 0.02 1 380 95 57 TYR C C 175.49 0.05 1 381 95 57 TYR CA C 56.72 0.05 1 382 95 57 TYR CB C 43.30 0.05 1 383 95 57 TYR N N 115.96 0.05 1 384 96 58 SER H H 9.06 0.02 1 385 96 58 SER HA H 4.34 0.02 1 386 96 58 SER HB2 H 3.99 0.02 1 387 96 58 SER HB3 H 3.99 0.02 1 388 96 58 SER C C 174.49 0.05 1 389 96 58 SER CA C 60.59 0.05 1 390 96 58 SER CB C 63.33 0.05 1 391 96 58 SER N N 114.61 0.05 1 392 97 59 SER H H 7.56 0.02 1 393 97 59 SER HA H 4.47 0.02 1 394 97 59 SER HB2 H 3.97 0.02 1 395 97 59 SER HB3 H 3.97 0.02 1 396 97 59 SER CA C 57.07 0.05 1 397 97 59 SER CB C 65.87 0.05 1 398 97 59 SER N N 111.96 0.05 1 399 98 60 GLU H H 8.43 0.02 1 400 98 60 GLU HA H 2.93 0.02 1 401 98 60 GLU HB2 H 0.87 0.02 1 402 98 60 GLU HB3 H 1.31 0.02 1 403 98 60 GLU HG2 H 1.50 0.02 2 404 98 60 GLU HG3 H 1.17 0.02 2 405 98 60 GLU C C 179.30 0.05 1 406 98 60 GLU CA C 59.47 0.05 1 407 98 60 GLU CB C 28.89 0.05 1 408 98 60 GLU CG C 35.78 0.05 1 409 98 60 GLU N N 124.16 0.05 1 410 99 61 SER H H 7.94 0.02 1 411 99 61 SER HA H 3.88 0.02 1 412 99 61 SER HB2 H 3.69 0.02 1 413 99 61 SER HB3 H 3.69 0.02 1 414 99 61 SER C C 177.06 0.05 1 415 99 61 SER CA C 60.82 0.05 1 416 99 61 SER CB C 62.11 0.05 1 417 99 61 SER N N 112.47 0.05 1 418 100 62 GLU H H 7.51 0.02 1 419 100 62 GLU HA H 3.96 0.02 1 420 100 62 GLU HB2 H 2.33 0.02 1 421 100 62 GLU HB3 H 2.12 0.02 1 422 100 62 GLU HG2 H 2.42 0.02 2 423 100 62 GLU HG3 H 2.30 0.02 2 424 100 62 GLU C C 177.72 0.05 1 425 100 62 GLU CA C 58.89 0.05 1 426 100 62 GLU CB C 29.97 0.05 1 427 100 62 GLU CG C 37.03 0.05 1 428 100 62 GLU N N 121.24 0.05 1 429 101 63 MET H H 7.70 0.02 1 430 101 63 MET HA H 2.86 0.02 1 431 101 63 MET HB2 H 1.56 0.02 1 432 101 63 MET HB3 H 2.25 0.02 1 433 101 63 MET HG2 H 1.92 0.02 2 434 101 63 MET HG3 H 1.82 0.02 2 435 101 63 MET HE H 1.99 0.02 1 436 101 63 MET C C 177.21 0.05 1 437 101 63 MET CA C 58.65 0.05 1 438 101 63 MET CB C 32.42 0.05 1 439 101 63 MET CG C 31.25 0.05 1 440 101 63 MET CE C 17.44 0.05 1 441 101 63 MET N N 121.14 0.05 1 442 102 64 MET H H 7.71 0.02 1 443 102 64 MET HA H 4.15 0.02 1 444 102 64 MET HB2 H 2.08 0.02 1 445 102 64 MET HB3 H 2.08 0.02 1 446 102 64 MET HG2 H 2.72 0.02 2 447 102 64 MET HG3 H 2.61 0.02 2 448 102 64 MET CA C 55.86 0.05 1 449 102 64 MET CB C 29.84 0.05 1 450 102 64 MET CG C 31.71 0.05 1 451 102 64 MET N N 112.28 0.05 1 452 103 65 LYS H H 7.22 0.02 1 453 103 65 LYS HA H 4.36 0.02 1 454 103 65 LYS HB2 H 2.03 0.02 2 455 103 65 LYS HB3 H 1.74 0.02 2 456 103 65 LYS HG2 H 1.51 0.02 1 457 103 65 LYS HG3 H 1.51 0.02 1 458 103 65 LYS HD2 H 1.61 0.02 1 459 103 65 LYS HD3 H 1.61 0.02 1 460 103 65 LYS HE2 H 2.94 0.02 1 461 103 65 LYS HE3 H 2.94 0.02 1 462 103 65 LYS C C 175.50 0.05 1 463 103 65 LYS CA C 55.20 0.05 1 464 103 65 LYS CB C 32.37 0.05 1 465 103 65 LYS CG C 24.74 0.05 1 466 103 65 LYS CD C 29.26 0.05 1 467 103 65 LYS CE C 41.82 0.05 1 468 103 65 LYS N N 118.70 0.05 1 469 104 66 ALA H H 7.43 0.02 1 470 104 66 ALA HA H 4.11 0.02 1 471 104 66 ALA HB H 1.27 0.02 1 472 104 66 ALA C C 176.33 0.05 1 473 104 66 ALA CA C 54.08 0.05 1 474 104 66 ALA CB C 18.35 0.05 1 475 104 66 ALA N N 125.39 0.05 1 476 105 67 ALA H H 8.51 0.02 1 477 105 67 ALA HA H 4.26 0.02 1 478 105 67 ALA HB H 1.42 0.02 1 479 105 67 ALA C C 175.00 0.05 1 480 105 67 ALA CA C 49.90 0.05 1 481 105 67 ALA CB C 18.94 0.05 1 482 105 67 ALA N N 127.27 0.05 1 483 106 68 PRO HA H 3.88 0.02 1 484 106 68 PRO HB2 H 1.89 0.02 2 485 106 68 PRO HB3 H 1.74 0.02 2 486 106 68 PRO HG2 H 2.24 0.02 2 487 106 68 PRO HG3 H 2.06 0.02 2 488 106 68 PRO HD2 H 4.07 0.02 2 489 106 68 PRO HD3 H 3.50 0.02 2 490 106 68 PRO CA C 63.89 0.05 1 491 106 68 PRO CB C 31.35 0.05 1 492 106 68 PRO CG C 29.06 0.05 1 493 106 68 PRO CD C 50.30 0.05 1 494 107 69 GLY H H 8.87 0.02 1 495 107 69 GLY HA2 H 3.33 0.02 1 496 107 69 GLY HA3 H 4.42 0.02 1 497 107 69 GLY C C 174.77 0.05 1 498 107 69 GLY CA C 44.67 0.05 1 499 107 69 GLY N N 112.96 0.05 1 500 108 70 GLN H H 8.31 0.02 1 501 108 70 GLN HA H 4.45 0.02 1 502 108 70 GLN HB2 H 2.51 0.02 2 503 108 70 GLN HB3 H 2.38 0.02 2 504 108 70 GLN HG2 H 2.42 0.02 1 505 108 70 GLN HG3 H 2.42 0.02 1 506 108 70 GLN C C 174.52 0.05 1 507 108 70 GLN CA C 56.26 0.05 1 508 108 70 GLN CB C 29.98 0.05 1 509 108 70 GLN CG C 36.43 0.05 1 510 108 70 GLN N N 120.36 0.05 1 511 109 71 GLN H H 8.20 0.02 1 512 109 71 GLN HA H 5.35 0.02 1 513 109 71 GLN HB2 H 1.94 0.02 2 514 109 71 GLN HB3 H 1.68 0.02 2 515 109 71 GLN HG2 H 2.18 0.02 2 516 109 71 GLN HG3 H 2.08 0.02 2 517 109 71 GLN HE21 H 7.19 0.02 1 518 109 71 GLN HE22 H 6.50 0.02 1 519 109 71 GLN C C 175.94 0.05 1 520 109 71 GLN CA C 54.64 0.05 1 521 109 71 GLN CB C 32.16 0.05 1 522 109 71 GLN CG C 34.81 0.05 1 523 109 71 GLN N N 117.50 0.05 1 524 109 71 GLN NE2 N 111.45 0.05 1 525 110 72 ILE H H 9.29 0.02 1 526 110 72 ILE HA H 4.63 0.02 1 527 110 72 ILE HB H 1.74 0.02 1 528 110 72 ILE HG12 H 1.28 0.02 1 529 110 72 ILE HG13 H 1.28 0.02 1 530 110 72 ILE HG2 H 0.78 0.02 1 531 110 72 ILE HD1 H 0.70 0.02 1 532 110 72 ILE CA C 57.94 0.05 1 533 110 72 ILE CB C 41.52 0.05 1 534 110 72 ILE CG1 C 26.54 0.05 1 535 110 72 ILE CG2 C 17.64 0.05 1 536 110 72 ILE CD1 C 12.17 0.05 1 537 110 72 ILE N N 123.05 0.05 1 538 111 73 ILE H H 10.35 0.02 1 539 111 73 ILE HA H 4.39 0.02 1 540 111 73 ILE HB H 1.43 0.02 1 541 111 73 ILE HG12 H 1.42 0.02 2 542 111 73 ILE HG13 H 0.25 0.02 2 543 111 73 ILE HG2 H 0.57 0.02 1 544 111 73 ILE HD1 H 0.78 0.02 1 545 111 73 ILE C C 175.59 0.05 1 546 111 73 ILE CA C 61.35 0.05 1 547 111 73 ILE CB C 36.94 0.05 1 548 111 73 ILE CG1 C 28.25 0.05 1 549 111 73 ILE CG2 C 18.72 0.05 1 550 111 73 ILE CD1 C 13.93 0.05 1 551 111 73 ILE N N 128.71 0.05 1 552 112 74 LEU H H 8.72 0.02 1 553 112 74 LEU HA H 4.82 0.02 1 554 112 74 LEU HB2 H 1.40 0.02 1 555 112 74 LEU HB3 H 1.24 0.02 1 556 112 74 LEU HG H 1.61 0.02 1 557 112 74 LEU HD1 H 0.49 0.02 1 558 112 74 LEU HD2 H 0.67 0.02 1 559 112 74 LEU CA C 50.56 0.05 1 560 112 74 LEU CB C 44.23 0.05 1 561 112 74 LEU CD1 C 25.73 0.05 1 562 112 74 LEU CD2 C 23.07 0.05 1 563 112 74 LEU N N 124.02 0.05 1 564 113 75 PRO HA H 4.58 0.02 1 565 113 75 PRO HB2 H 1.99 0.02 2 566 113 75 PRO HB3 H 1.84 0.02 2 567 113 75 PRO HG2 H 1.94 0.02 1 568 113 75 PRO HG3 H 1.94 0.02 1 569 113 75 PRO HD2 H 3.43 0.02 2 570 113 75 PRO HD3 H 3.24 0.02 2 571 113 75 PRO CA C 61.81 0.05 1 572 113 75 PRO CB C 31.15 0.05 1 573 113 75 PRO CG C 27.03 0.05 1 574 113 75 PRO CD C 49.25 0.05 1 575 114 76 LEU HA H 4.24 0.02 1 576 114 76 LEU HB2 H 1.23 0.02 1 577 114 76 LEU HB3 H 1.49 0.02 1 578 114 76 LEU HG H 1.56 0.02 1 579 114 76 LEU HD1 H 0.80 0.02 1 580 114 76 LEU HD2 H 0.81 0.02 1 581 114 76 LEU C C 177.37 0.05 1 582 114 76 LEU CA C 54.49 0.05 1 583 114 76 LEU CB C 43.35 0.05 1 584 114 76 LEU CG C 27.13 0.05 1 585 114 76 LEU CD1 C 24.83 0.05 1 586 114 76 LEU CD2 C 23.80 0.05 1 587 115 77 LYS H H 8.31 0.02 1 588 115 77 LYS HA H 4.25 0.02 1 589 115 77 LYS HB2 H 1.71 0.02 2 590 115 77 LYS HB3 H 1.63 0.02 2 591 115 77 LYS HG2 H 1.33 0.02 1 592 115 77 LYS HG3 H 1.33 0.02 1 593 115 77 LYS HD2 H 1.61 0.02 1 594 115 77 LYS HD3 H 1.61 0.02 1 595 115 77 LYS HE2 H 2.93 0.02 1 596 115 77 LYS HE3 H 2.93 0.02 1 597 115 77 LYS CA C 56.30 0.05 1 598 115 77 LYS CB C 33.23 0.05 1 599 115 77 LYS CG C 24.69 0.05 1 600 115 77 LYS CD C 29.16 0.05 1 601 115 77 LYS CE C 41.96 0.05 1 602 115 77 LYS N N 122.85 0.05 1 603 116 78 LYS H H 8.08 0.02 1 604 116 78 LYS HA H 4.25 0.02 1 605 116 78 LYS HB2 H 1.71 0.02 2 606 116 78 LYS HB3 H 1.62 0.02 2 607 116 78 LYS HG2 H 1.31 0.02 1 608 116 78 LYS HG3 H 1.31 0.02 1 609 116 78 LYS HD2 H 1.61 0.02 1 610 116 78 LYS HD3 H 1.61 0.02 1 611 116 78 LYS HE2 H 2.92 0.02 1 612 116 78 LYS HE3 H 2.92 0.02 1 613 116 78 LYS CA C 55.60 0.05 1 614 116 78 LYS CB C 33.28 0.05 1 615 116 78 LYS CG C 24.43 0.05 1 616 116 78 LYS CD C 28.91 0.05 1 617 116 78 LYS CE C 41.95 0.05 1 618 116 78 LYS N N 121.58 0.05 1 619 117 79 LEU H H 8.32 0.02 1 620 117 79 LEU HB3 H 1.41 0.02 2 621 117 79 LEU CA C 52.86 0.05 1 622 117 79 LEU CB C 41.31 0.05 1 623 117 79 LEU N N 125.22 0.05 1 624 118 80 PRO HA H 4.35 0.02 1 625 118 80 PRO HB2 H 2.23 0.02 2 626 118 80 PRO HB3 H 1.81 0.02 2 627 118 80 PRO HG2 H 1.99 0.02 2 628 118 80 PRO HG3 H 1.96 0.02 2 629 118 80 PRO HD2 H 3.74 0.02 2 630 118 80 PRO HD3 H 3.59 0.02 2 631 118 80 PRO CA C 62.82 0.05 1 632 118 80 PRO CB C 31.86 0.05 1 633 118 80 PRO CG C 27.23 0.05 1 634 118 80 PRO CD C 50.16 0.05 1 635 119 81 PHE H H 8.24 0.02 1 636 119 81 PHE C C 177.24 0.05 1 637 119 81 PHE CA C 55.14 0.05 1 638 119 81 PHE CB C 42.08 0.05 1 639 119 81 PHE N N 122.61 0.05 1 640 126 88 LEU H H 7.62 0.02 1 641 126 88 LEU HA H 4.28 0.02 1 642 126 88 LEU HB2 H 1.55 0.02 2 643 126 88 LEU HB3 H 1.51 0.02 2 644 126 88 LEU HG H 1.56 0.02 1 645 126 88 LEU HD1 H 0.81 0.02 2 646 126 88 LEU HD2 H 0.88 0.02 2 647 126 88 LEU C C 177.37 0.05 1 648 126 88 LEU CA C 54.94 0.05 1 649 126 88 LEU CB C 41.98 0.05 1 650 126 88 LEU CG C 26.93 0.05 1 651 126 88 LEU CD1 C 23.33 0.05 2 652 126 88 LEU CD2 C 24.83 0.05 2 653 126 88 LEU N N 121.23 0.05 1 654 127 89 LEU H H 8.10 0.02 1 655 127 89 LEU HA H 4.37 0.02 1 656 127 89 LEU HB3 H 1.55 0.02 2 657 127 89 LEU CA C 54.89 0.05 1 658 127 89 LEU CB C 41.93 0.05 1 659 127 89 LEU CG C 27.0 0.05 1 660 127 89 LEU CD1 C 24.9 0.05 2 661 127 89 LEU CD2 C 23.3 0.05 2 662 127 89 LEU N N 122.88 0.05 1 663 128 90 GLY H H 7.89 0.02 1 664 128 90 GLY N N 113.57 0.05 1 665 131 93 PRO HA H 4.35 0.02 1 666 131 93 PRO HB2 H 2.22 0.02 2 667 131 93 PRO HB3 H 1.81 0.02 2 668 131 93 PRO HG2 H 1.94 0.02 2 669 131 93 PRO HG3 H 1.89 0.02 2 670 131 93 PRO HD2 H 3.73 0.02 2 671 131 93 PRO HD3 H 3.54 0.02 2 672 131 93 PRO CA C 62.77 0.05 1 673 131 93 PRO CB C 31.86 0.05 1 674 131 93 PRO CG C 27.23 0.05 1 675 131 93 PRO CD C 50.16 0.05 1 676 132 94 LEU H H 8.28 0.02 1 677 132 94 LEU HA H 4.25 0.02 1 678 132 94 LEU HB2 H 1.56 0.02 2 679 132 94 LEU HB3 H 1.51 0.02 2 680 132 94 LEU HG H 1.54 0.02 1 681 132 94 LEU HD1 H 0.84 0.02 2 682 132 94 LEU HD2 H 0.87 0.02 2 683 132 94 LEU CA C 55.13 0.05 1 684 132 94 LEU CB C 41.98 0.05 1 685 132 94 LEU CG C 26.93 0.05 1 686 132 94 LEU CD1 C 23.55 0.05 2 687 132 94 LEU CD2 C 24.69 0.05 2 688 132 94 LEU N N 122.70 0.05 1 689 133 95 VAL H H 8.00 0.02 1 690 133 95 VAL HA H 4.04 0.02 1 691 133 95 VAL HB H 1.99 0.02 1 692 133 95 VAL HG1 H 0.86 0.02 2 693 133 95 VAL HG2 H 0.87 0.02 2 694 133 95 VAL CA C 61.75 0.05 1 695 133 95 VAL CB C 32.77 0.05 1 696 133 95 VAL CG1 C 20.22 0.05 2 697 133 95 VAL CG2 C 20.98 0.05 2 698 133 95 VAL N N 121.54 0.05 1 699 134 96 ALA H H 8.31 0.02 1 700 134 96 ALA HA H 4.27 0.02 1 701 134 96 ALA HB H 1.32 0.02 1 702 134 96 ALA CA C 52.35 0.05 1 703 134 96 ALA CB C 19.05 0.05 1 704 134 96 ALA N N 128.31 0.05 1 705 135 97 ALA H H 8.24 0.02 1 706 135 97 ALA HA H 4.23 0.02 1 707 135 97 ALA HB H 1.32 0.02 1 708 135 97 ALA CA C 52.43 0.05 1 709 135 97 ALA CB C 18.94 0.05 1 710 135 97 ALA N N 123.83 0.05 1 711 136 98 GLY H H 8.33 0.02 1 712 136 98 GLY HA2 H 3.90 0.02 1 713 136 98 GLY HA3 H 3.90 0.02 1 714 136 98 GLY C C 174.59 0.05 1 715 136 98 GLY CA C 45.03 0.05 1 716 136 98 GLY N N 108.31 0.05 1 717 137 99 GLY H H 8.17 0.02 1 718 137 99 GLY HA2 H 3.92 0.02 1 719 137 99 GLY HA3 H 3.92 0.02 1 720 137 99 GLY C C 173.99 0.05 1 721 137 99 GLY CA C 44.92 0.05 1 722 137 99 GLY N N 108.72 0.05 1 723 138 100 VAL H H 7.97 0.02 1 724 138 100 VAL HA H 4.05 0.02 1 725 138 100 VAL HB H 1.99 0.02 1 726 138 100 VAL HG1 H 0.86 0.02 2 727 138 100 VAL HG2 H 0.88 0.02 2 728 138 100 VAL C C 175.94 0.05 1 729 138 100 VAL CA C 61.93 0.05 1 730 138 100 VAL CB C 32.77 0.05 1 731 138 100 VAL CG1 C 20.09 0.05 2 732 138 100 VAL CG2 C 21.10 0.05 2 733 138 100 VAL N N 119.23 0.05 1 734 139 101 ALA H H 8.37 0.02 1 735 139 101 ALA HA H 4.26 0.02 1 736 139 101 ALA HB H 1.33 0.02 1 737 139 101 ALA C C 177.97 0.05 1 738 139 101 ALA CA C 52.59 0.05 1 739 139 101 ALA CB C 18.94 0.05 1 740 139 101 ALA N N 127.75 0.05 1 741 140 102 GLY H H 8.25 0.02 1 742 140 102 GLY HA2 H 3.99 0.02 1 743 140 102 GLY HA3 H 3.99 0.02 1 744 140 102 GLY C C 173.27 0.05 1 745 140 102 GLY CA C 45.21 0.05 1 746 140 102 GLY N N 108.21 0.05 1 747 141 103 HIS H H 8.14 0.02 1 748 141 103 HIS HA H 4.68 0.02 1 749 141 103 HIS HB2 H 3.11 0.02 2 750 141 103 HIS HB3 H 3.06 0.02 2 751 141 103 HIS CA C 55.89 0.05 1 752 141 103 HIS CB C 30.64 0.05 1 753 141 103 HIS N N 119.49 0.05 1 754 142 104 THR H H 8.11 0.02 1 755 142 104 THR HA H 4.29 0.02 1 756 142 104 THR HB H 4.17 0.02 1 757 142 104 THR HG2 H 1.10 0.02 1 758 142 104 THR C C 173.28 0.05 1 759 142 104 THR CA C 61.37 0.05 1 760 142 104 THR CB C 69.69 0.05 1 761 142 104 THR CG2 C 21.24 0.05 1 762 142 104 THR N N 115.40 0.05 1 763 143 105 ASN H H 8.10 0.02 1 764 143 105 ASN HA H 4.64 0.02 1 765 143 105 ASN HB2 H 2.74 0.02 1 766 143 105 ASN HB3 H 2.74 0.02 1 767 143 105 ASN C C 177.30 0.05 1 768 143 105 ASN CA C 54.80 0.05 1 769 143 105 ASN CB C 40.79 0.05 1 770 143 105 ASN N N 126.16 0.05 1 771 144 106 GLY H H 8.35 0.02 1 772 144 106 GLY HA2 H 3.96 0.02 1 773 144 106 GLY HA3 H 3.96 0.02 1 774 144 106 GLY CA C 45.15 0.05 1 775 144 106 GLY N N 109.48 0.05 1 776 145 107 SER H H 8.28 0.02 1 777 145 107 SER HA H 4.35 0.02 1 778 145 107 SER HB2 H 3.84 0.02 1 779 145 107 SER HB3 H 3.84 0.02 1 780 145 107 SER CA C 58.48 0.05 1 781 145 107 SER CB C 63.68 0.05 1 782 145 107 SER N N 115.86 0.05 1 783 146 108 GLY H H 8.52 0.02 1 784 146 108 GLY HA2 H 3.97 0.02 1 785 146 108 GLY HA3 H 3.97 0.02 1 786 146 108 GLY C C 174.36 0.05 1 787 146 108 GLY CA C 45.39 0.05 1 788 146 108 GLY N N 111.23 0.05 1 789 147 109 SER H H 8.14 0.02 1 790 147 109 SER HA H 4.40 0.02 1 791 147 109 SER HB2 H 3.82 0.02 1 792 147 109 SER HB3 H 3.82 0.02 1 793 147 109 SER C C 174.57 0.05 1 794 147 109 SER CA C 58.32 0.05 1 795 147 109 SER CB C 63.51 0.05 1 796 147 109 SER N N 115.52 0.05 1 797 148 110 GLU H H 8.53 0.02 1 798 148 110 GLU HA H 4.19 0.02 1 799 148 110 GLU HB2 H 1.87 0.02 1 800 148 110 GLU HB3 H 1.87 0.02 1 801 148 110 GLU HG2 H 2.18 0.02 1 802 148 110 GLU HG3 H 2.18 0.02 1 803 148 110 GLU C C 176.07 0.05 1 804 148 110 GLU CA C 56.64 0.05 1 805 148 110 GLU CB C 29.85 0.05 1 806 148 110 GLU CG C 36.05 0.05 1 807 148 110 GLU N N 122.21 0.05 1 808 149 111 ASN H H 8.29 0.02 1 809 149 111 ASN HB2 H 2.80 0.02 1 810 149 111 ASN HB3 H 2.80 0.02 1 811 149 111 ASN C C 174.69 0.05 1 812 149 111 ASN CA C 52.93 0.05 1 813 149 111 ASN CB C 38.59 0.05 1 814 149 111 ASN N N 119.03 0.05 1 815 150 112 LEU H H 7.94 0.02 1 816 150 112 LEU HA H 4.15 0.02 1 817 150 112 LEU HB2 H 1.53 0.02 2 818 150 112 LEU HB3 H 1.38 0.02 2 819 150 112 LEU HG H 1.56 0.02 1 820 150 112 LEU HD1 H 0.74 0.02 2 821 150 112 LEU HD2 H 0.87 0.02 2 822 150 112 LEU C C 176.57 0.05 1 823 150 112 LEU CA C 55.02 0.05 1 824 150 112 LEU CB C 42.10 0.05 1 825 150 112 LEU CG C 26.70 0.05 1 826 150 112 LEU CD1 C 23.11 0.05 2 827 150 112 LEU CD2 C 24.77 0.05 2 828 150 112 LEU N N 121.89 0.05 1 829 151 113 TYR H H 7.89 0.02 1 830 151 113 TYR HA H 4.44 0.02 1 831 151 113 TYR HB2 H 2.81 0.02 1 832 151 113 TYR HB3 H 2.81 0.02 1 833 151 113 TYR HD1 H 7.00 0.02 1 834 151 113 TYR HD2 H 7.00 0.02 1 835 151 113 TYR HE1 H 6.73 0.02 1 836 151 113 TYR HE2 H 6.73 0.02 1 837 151 113 TYR C C 175.06 0.05 1 838 151 113 TYR CA C 57.41 0.05 1 839 151 113 TYR CB C 38.54 0.05 1 840 151 113 TYR N N 119.66 0.05 1 841 152 114 PHE H H 7.92 0.02 1 842 152 114 PHE HA H 4.53 0.02 1 843 152 114 PHE HB2 H 3.10 0.02 2 844 152 114 PHE HB3 H 2.92 0.02 2 845 152 114 PHE HD1 H 7.15 0.02 1 846 152 114 PHE HD2 H 7.15 0.02 1 847 152 114 PHE C C 174.35 0.05 1 848 152 114 PHE CA C 57.36 0.05 1 849 152 114 PHE CB C 39.46 0.05 1 850 152 114 PHE N N 121.46 0.05 1 851 153 115 GLN H H 7.67 0.02 1 852 153 115 GLN CA C 57.28 0.05 1 853 153 115 GLN N N 126.14 0.05 1 stop_ save_