data_18459 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; N0 domain of Neisseria meningitidis Pilus assembly protein PilQ ; _BMRB_accession_number 18459 _BMRB_flat_file_name bmr18459.str _Entry_type original _Submission_date 2012-05-11 _Accession_date 2012-05-11 _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 Phelan Marie M. . 2 Berry J. L. . 3 Derrick J. P. . 4 Lian L. Y. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 711 "13C chemical shifts" 518 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-03 original author . stop_ _Original_release_date 2013-01-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and assembly of a trans-periplasmic channel for type IV pili in Neisseria meningitidis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23028322 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Berry Jamie-Lee . . 2 Phelan Marie M. . 3 Collins Richard F. . 4 Adomavicius Tomas . . 5 Tnjum Tone . . 6 Frye Stefan A. . 7 Bird Louise . . 8 Owens Ray . . 9 Ford Robert C. . 10 Lian Lu-Yun . . 11 Derrick Jeremy P. . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_name_full 'PLoS pathogens' _Journal_volume 8 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N0 domain of Neisseria meningitidis Pilus assembly protein PilQ' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P' $TYPE_IV_PILUS_BIOGENESIS_AND_COMPETENCE_PROTEIN_P stop_ _System_molecular_weight 14465.3886 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TYPE_IV_PILUS_BIOGENESIS_AND_COMPETENCE_PROTEIN_P _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TYPE_IV_PILUS_BIOGENESIS_AND_COMPETENCE_PROTEIN_P _Molecular_mass 14465.3886 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MKHHHHHHPMSDYDIPTTEN LYFEGAMGFTGRKISLDFQD VEIRTILQILAKESGMNIVA SDSVNGKMTLSLKDVPWDQA LDLVMQARNLDMRQQGNIVN IAPRDELLAKDKAFLQAEKD IADLGALY ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 PRO 10 MET 11 SER 12 ASP 13 TYR 14 ASP 15 ILE 16 PRO 17 THR 18 THR 19 GLU 20 ASN 21 LEU 22 TYR 23 PHE 24 GLU 25 GLY 26 ALA 27 MET 28 GLY 29 PHE 30 THR 31 GLY 32 ARG 33 LYS 34 ILE 35 SER 36 LEU 37 ASP 38 PHE 39 GLN 40 ASP 41 VAL 42 GLU 43 ILE 44 ARG 45 THR 46 ILE 47 LEU 48 GLN 49 ILE 50 LEU 51 ALA 52 LYS 53 GLU 54 SER 55 GLY 56 MET 57 ASN 58 ILE 59 VAL 60 ALA 61 SER 62 ASP 63 SER 64 VAL 65 ASN 66 GLY 67 LYS 68 MET 69 THR 70 LEU 71 SER 72 LEU 73 LYS 74 ASP 75 VAL 76 PRO 77 TRP 78 ASP 79 GLN 80 ALA 81 LEU 82 ASP 83 LEU 84 VAL 85 MET 86 GLN 87 ALA 88 ARG 89 ASN 90 LEU 91 ASP 92 MET 93 ARG 94 GLN 95 GLN 96 GLY 97 ASN 98 ILE 99 VAL 100 ASN 101 ILE 102 ALA 103 PRO 104 ARG 105 ASP 106 GLU 107 LEU 108 LEU 109 ALA 110 LYS 111 ASP 112 LYS 113 ALA 114 PHE 115 LEU 116 GLN 117 ALA 118 GLU 119 LYS 120 ASP 121 ILE 122 ALA 123 ASP 124 LEU 125 GLY 126 ALA 127 LEU 128 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18428 PilQ_N0N1 81.25 237 97.12 97.12 7.84e-63 PDB 4AR0 "N0 Domain Of Neisseria Meningitidis Pilus Assembly Protein Pilq" 98.44 128 100.00 100.00 1.29e-86 EMBL CAM09716 "pilus secretin [Neisseria meningitidis FAM18]" 77.34 589 100.00 100.00 1.05e-57 EMBL CKK77493 "type IV pilus secretin PilQ [Neisseria meningitidis]" 78.13 434 100.00 100.00 1.09e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TYPE_IV_PILUS_BIOGENESIS_AND_COMPETENCE_PROTEIN_P b-proteobacteria 487 Bacteria Neisseria Neisseria meningitidis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $TYPE_IV_PILUS_BIOGENESIS_AND_COMPETENCE_PROTEIN_P 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) pETM11 pETM11 'non-biological sequence residues 315-342. MKHHHHHHPMSDYDIPTTENLYFEGAMG' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'N0 500uM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TYPE_IV_PILUS_BIOGENESIS_AND_COMPETENCE_PROTEIN_P 0.5 mM '[U-13C; U-15N]' H2O 10 % 'natural abundance' D2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN_analysis _Saveframe_category software _Name CCPN_analysis _Version any loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS1.2 _Saveframe_category software _Name CNS1.2 _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA2.1 _Saveframe_category software _Name CYANA2.1 _Version any loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOSPLUS _Saveframe_category software _Name TALOSPLUS _Version any loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Topspin2.1 _Saveframe_category software _Name Topspin2.1 _Version any loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO 3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_2D_hbCBcgcdHD_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hbCBcgcdHD' _Sample_label $sample_1 save_ save_2D_ali_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ali 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_aro_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D aro 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_ali_HC-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D ali HC-NOESY' _Sample_label $sample_1 save_ save_3D_aro_HC-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D aro HC-NOESY' _Sample_label $sample_1 save_ save_3D_HN-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN-NOESY' _Sample_label $sample_1 save_ save_3D_ali_HCcH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D ali HCcH-TOCSY' _Sample_label $sample_1 save_ save_3D_aro_HCcH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D aro HCcH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCACB_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.8], temp [298], pressure [1], ionStrength [100.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100.000 . mM pH 6.800 . pH pressure 1.000 . atm temperature 298.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal indirect . . . 1.000000000 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4ar0/ebi/190412_3.str.csh' loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CA)CO 3D HNCO' '2D 1H-15N HSQC' '3D HBHA(CO)NH' '3D HBHANH' '2D hbCBcgcdHD' '2D ali 1H-13C HSQC' '2D aro 1H-13C HSQC' '3D ali HC-NOESY' '3D aro HC-NOESY' '3D HN-NOESY' '3D ali HCcH-TOCSY' '3D aro HCcH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P' _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 9 9 PRO HA H 4.315 0.004 1 2 9 9 PRO HB2 H 1.842 0.003 2 3 9 9 PRO HB3 H 2.195 0.007 2 4 9 9 PRO HG2 H 1.891 0.001 2 5 9 9 PRO HG3 H 1.884 0.003 2 6 9 9 PRO HD2 H 3.388 0.008 2 7 9 9 PRO HD3 H 3.562 0.007 2 8 9 9 PRO CA C 63.388 0.012 1 9 9 9 PRO CB C 32.010 0.031 1 10 9 9 PRO CG C 27.321 0.015 1 11 9 9 PRO CD C 50.549 0.01 1 12 10 10 MET H H 8.655 0.002 1 13 10 10 MET HA H 4.424 0.003 1 14 10 10 MET HB2 H 1.937 0.005 2 15 10 10 MET HB3 H 2.061 0.006 2 16 10 10 MET HG2 H 2.536 0.008 2 17 10 10 MET HG3 H 2.475 0.006 2 18 10 10 MET CA C 55.562 0.014 1 19 10 10 MET CB C 32.645 0.008 1 20 10 10 MET CG C 32.024 0.054 1 21 10 10 MET N N 120.315 0.024 1 22 11 11 SER H H 8.188 0.002 1 23 11 11 SER HA H 4.361 0.005 1 24 11 11 SER HB2 H 3.698 0.007 2 25 11 11 SER HB3 H 3.770 0.002 2 26 11 11 SER C C 174.222 . 1 27 11 11 SER CA C 58.261 0.046 1 28 11 11 SER CB C 63.994 0.03 1 29 11 11 SER N N 116.102 0.026 1 30 12 12 ASP H H 8.250 0.002 1 31 12 12 ASP HA H 4.448 0.004 1 32 12 12 ASP HB2 H 2.383 0.004 2 33 12 12 ASP HB3 H 2.497 0.003 2 34 12 12 ASP C C 175.804 . 1 35 12 12 ASP CA C 54.731 0.039 1 36 12 12 ASP CB C 40.743 0.033 1 37 12 12 ASP N N 121.824 0.033 1 38 13 13 TYR H H 7.817 0.002 1 39 13 13 TYR HA H 4.467 0.009 1 40 13 13 TYR HB2 H 2.795 0.007 2 41 13 13 TYR HB3 H 2.997 0.005 2 42 13 13 TYR HD1 H 6.916 0.002 3 43 13 13 TYR HD2 H 6.916 0.002 3 44 13 13 TYR HE1 H 6.683 0.001 3 45 13 13 TYR HE2 H 6.683 0.001 3 46 13 13 TYR C C 175.214 . 1 47 13 13 TYR CA C 57.516 0.026 1 48 13 13 TYR CB C 38.755 0.028 1 49 13 13 TYR CD1 C 132.958 . 3 50 13 13 TYR CD2 C 132.958 . 3 51 13 13 TYR CE1 C 117.878 . 3 52 13 13 TYR CE2 C 117.878 . 3 53 13 13 TYR N N 118.785 0.029 1 54 14 14 ASP H H 8.067 0.002 1 55 14 14 ASP HA H 4.526 0.002 1 56 14 14 ASP HB2 H 2.473 0.002 2 57 14 14 ASP HB3 H 2.574 . 2 58 14 14 ASP C C 175.403 . 1 59 14 14 ASP CA C 54.160 0.023 1 60 14 14 ASP CB C 41.210 0.006 1 61 14 14 ASP N N 121.638 0.02 1 62 15 15 ILE H H 7.846 0.002 1 63 15 15 ILE HA H 4.333 0.011 1 64 15 15 ILE HB H 1.769 0.004 1 65 15 15 ILE HG12 H 1.422 . 2 66 15 15 ILE HG13 H 1.096 . 2 67 15 15 ILE HG2 H 0.849 . 1 68 15 15 ILE HD1 H 0.787 0.005 1 69 15 15 ILE C C 178.455 . 1 70 15 15 ILE CA C 58.680 0.021 1 71 15 15 ILE CB C 38.724 0.018 1 72 15 15 ILE CG1 C 26.954 0.004 1 73 15 15 ILE CG2 C 17.102 . 1 74 15 15 ILE CD1 C 12.720 0.034 1 75 15 15 ILE N N 122.196 0.033 1 76 16 16 PRO HA H 4.431 0.005 1 77 16 16 PRO HB2 H 1.845 0.008 2 78 16 16 PRO HB3 H 2.238 0.013 2 79 16 16 PRO HG2 H 1.963 0.015 2 80 16 16 PRO HG3 H 1.917 . 2 81 16 16 PRO HD2 H 3.811 0.001 2 82 16 16 PRO HD3 H 3.625 0.002 2 83 16 16 PRO C C 177.002 . 1 84 16 16 PRO CA C 63.186 0.031 1 85 16 16 PRO CB C 32.108 0.042 1 86 16 16 PRO CG C 27.340 0.021 1 87 16 16 PRO CD C 51.077 0.015 1 88 17 17 THR H H 8.209 0.002 1 89 17 17 THR HA H 4.325 0.003 1 90 17 17 THR HB H 4.205 0.006 1 91 17 17 THR HG2 H 1.168 . 1 92 17 17 THR C C 174.842 . 1 93 17 17 THR CA C 61.709 0.046 1 94 17 17 THR CB C 69.813 0.013 1 95 17 17 THR CG2 C 21.418 0.001 1 96 17 17 THR N N 114.400 0.032 1 97 18 18 THR H H 8.039 0.004 1 98 18 18 THR HA H 4.238 0.008 1 99 18 18 THR HB H 4.177 0.006 1 100 18 18 THR HG2 H 1.122 . 1 101 18 18 THR C C 174.429 . 1 102 18 18 THR CA C 62.061 0.056 1 103 18 18 THR CB C 69.616 0.035 1 104 18 18 THR CG2 C 21.681 . 1 105 18 18 THR N N 115.336 0.026 1 106 19 19 GLU H H 8.323 0.004 1 107 19 19 GLU HA H 4.179 0.003 1 108 19 19 GLU HB2 H 1.833 0.005 2 109 19 19 GLU HB3 H 1.961 0.007 2 110 19 19 GLU HG2 H 2.173 . 2 111 19 19 GLU HG3 H 2.165 . 2 112 19 19 GLU C C 175.874 . 1 113 19 19 GLU CA C 56.818 0.078 1 114 19 19 GLU CB C 30.224 0.065 1 115 19 19 GLU CG C 33.501 . 1 116 19 19 GLU N N 122.523 0.055 1 117 20 20 ASN H H 8.260 0.003 1 118 20 20 ASN HA H 4.574 0.007 1 119 20 20 ASN HB2 H 2.636 0.009 2 120 20 20 ASN HB3 H 2.684 0.005 2 121 20 20 ASN HD21 H 6.804 0.003 1 122 20 20 ASN HD22 H 7.480 . 1 123 20 20 ASN C C 174.935 . 1 124 20 20 ASN CA C 53.303 0.029 1 125 20 20 ASN CB C 38.734 0.062 1 126 20 20 ASN N N 119.202 0.037 1 127 20 20 ASN ND2 N 112.591 . 1 128 21 21 LEU H H 8.030 0.004 1 129 21 21 LEU HA H 4.141 0.001 1 130 21 21 LEU HB2 H 1.263 0.004 2 131 21 21 LEU HB3 H 1.392 0.007 2 132 21 21 LEU HG H 1.404 0.005 1 133 21 21 LEU HD1 H 0.718 0.006 2 134 21 21 LEU HD2 H 0.783 0.002 2 135 21 21 LEU C C 176.916 . 1 136 21 21 LEU CA C 55.454 . 1 137 21 21 LEU CB C 42.285 0.015 1 138 21 21 LEU CG C 26.734 0.027 1 139 21 21 LEU CD1 C 23.450 0.002 2 140 21 21 LEU CD2 C 24.927 0.003 2 141 21 21 LEU N N 122.250 0.031 1 142 22 22 TYR H H 8.016 0.005 1 143 22 22 TYR HA H 4.412 0.008 1 144 22 22 TYR HB2 H 2.799 0.001 2 145 22 22 TYR HB3 H 2.787 . 2 146 22 22 TYR HD1 H 7.032 0.001 3 147 22 22 TYR HD2 H 7.032 0.001 3 148 22 22 TYR HE1 H 6.778 . 3 149 22 22 TYR HE2 H 6.778 . 3 150 22 22 TYR C C 175.473 . 1 151 22 22 TYR CA C 57.974 0.009 1 152 22 22 TYR CB C 38.628 0.015 1 153 22 22 TYR CD1 C 133.062 . 3 154 22 22 TYR CD2 C 133.062 . 3 155 22 22 TYR CE1 C 118.067 . 3 156 22 22 TYR CE2 C 118.067 . 3 157 22 22 TYR N N 119.957 0.044 1 158 23 23 PHE H H 7.976 0.003 1 159 23 23 PHE HA H 4.436 . 1 160 23 23 PHE HB2 H 2.922 0.001 2 161 23 23 PHE HB3 H 3.020 0.001 2 162 23 23 PHE HD1 H 7.193 0.003 3 163 23 23 PHE HD2 H 7.193 0.003 3 164 23 23 PHE HE1 H 7.272 . 3 165 23 23 PHE HE2 H 7.272 . 3 166 23 23 PHE HZ H 7.223 0.001 1 167 23 23 PHE C C 175.351 . 1 168 23 23 PHE CA C 57.793 0.01 1 169 23 23 PHE CB C 39.325 0.031 1 170 23 23 PHE CD1 C 131.770 . 3 171 23 23 PHE CD2 C 131.770 . 3 172 23 23 PHE CE1 C 131.241 . 3 173 23 23 PHE CE2 C 131.241 . 3 174 23 23 PHE CZ C 129.704 . 1 175 23 23 PHE N N 120.858 0.039 1 176 24 24 GLU H H 8.128 0.003 1 177 24 24 GLU HA H 4.151 0.004 1 178 24 24 GLU HB2 H 1.832 0.014 2 179 24 24 GLU HB3 H 1.982 0.007 2 180 24 24 GLU HG2 H 2.176 0.002 2 181 24 24 GLU HG3 H 2.172 . 2 182 24 24 GLU C C 176.087 . 1 183 24 24 GLU CA C 55.957 0.014 1 184 24 24 GLU CB C 29.168 0.044 1 185 24 24 GLU CG C 33.604 . 1 186 24 24 GLU N N 121.627 0.034 1 187 25 25 GLY H H 7.883 0.002 1 188 25 25 GLY HA2 H 3.779 0.001 2 189 25 25 GLY HA3 H 3.795 . 2 190 25 25 GLY C C 173.851 . 1 191 25 25 GLY CA C 45.326 0.001 1 192 25 25 GLY N N 109.412 0.02 1 193 26 26 ALA H H 8.034 0.003 1 194 26 26 ALA HA H 4.202 . 1 195 26 26 ALA HB H 1.273 0.001 1 196 26 26 ALA C C 177.682 . 1 197 26 26 ALA CA C 52.541 0.01 1 198 26 26 ALA CB C 19.238 0.031 1 199 26 26 ALA N N 123.380 0.034 1 200 27 27 MET H H 8.189 0.003 1 201 27 27 MET HA H 4.289 0.006 1 202 27 27 MET HB2 H 1.854 0.003 2 203 27 27 MET HB3 H 1.936 0.01 2 204 27 27 MET HG2 H 2.457 0.004 2 205 27 27 MET HG3 H 2.375 0.008 2 206 27 27 MET HE H 1.959 . 1 207 27 27 MET C C 176.249 . 1 208 27 27 MET CA C 55.398 0.007 1 209 27 27 MET CB C 32.479 0.076 1 210 27 27 MET CG C 32.079 0.079 1 211 27 27 MET CE C 16.832 . 1 212 27 27 MET N N 118.299 0.026 1 213 28 28 GLY H H 7.898 0.003 1 214 28 28 GLY HA2 H 3.553 0.004 2 215 28 28 GLY HA3 H 3.660 0.001 2 216 28 28 GLY C C 173.100 . 1 217 28 28 GLY CA C 44.792 0.002 1 218 28 28 GLY N N 108.712 0.032 1 219 29 29 PHE H H 7.881 0.001 1 220 29 29 PHE HA H 4.623 . 1 221 29 29 PHE HB2 H 2.629 . 2 222 29 29 PHE HB3 H 2.630 . 2 223 29 29 PHE C C 176.836 . 1 224 29 29 PHE CA C 57.944 0.002 1 225 29 29 PHE CB C 38.892 0.028 1 226 29 29 PHE N N 120.134 0.021 1 227 30 30 THR H H 8.985 0.005 1 228 30 30 THR HA H 4.402 0.011 1 229 30 30 THR HB H 4.307 0.011 1 230 30 30 THR HG2 H 0.987 0.007 1 231 30 30 THR C C 175.068 . 1 232 30 30 THR CA C 61.224 0.018 1 233 30 30 THR CB C 70.409 0.039 1 234 30 30 THR CG2 C 21.361 0.001 1 235 30 30 THR N N 115.184 0.032 1 236 31 31 GLY H H 9.039 0.004 1 237 31 31 GLY HA2 H 3.913 0.001 2 238 31 31 GLY HA3 H 2.991 0.003 2 239 31 31 GLY C C 172.949 . 1 240 31 31 GLY CA C 45.122 0.023 1 241 31 31 GLY N N 114.144 0.032 1 242 32 32 ARG H H 8.213 0.009 1 243 32 32 ARG HA H 4.165 0.004 1 244 32 32 ARG HB2 H 1.871 0.006 2 245 32 32 ARG HB3 H 1.932 0.002 2 246 32 32 ARG HG2 H 1.686 . 2 247 32 32 ARG HG3 H 1.640 . 2 248 32 32 ARG HD2 H 3.283 . 2 249 32 32 ARG HD3 H 3.194 . 2 250 32 32 ARG HE H 7.405 . 1 251 32 32 ARG C C 175.799 . 1 252 32 32 ARG CA C 57.000 0.014 1 253 32 32 ARG CB C 31.007 0.025 1 254 32 32 ARG CG C 27.200 0.022 1 255 32 32 ARG CD C 43.249 0.001 1 256 32 32 ARG N N 121.237 0.059 1 257 32 32 ARG NE N 83.760 . 1 258 33 33 LYS H H 8.332 0.002 1 259 33 33 LYS HA H 4.118 0.013 1 260 33 33 LYS HB2 H 1.113 0.005 2 261 33 33 LYS HB3 H 1.590 0.005 2 262 33 33 LYS HG2 H 0.841 0.011 2 263 33 33 LYS HG3 H 1.510 0.008 2 264 33 33 LYS HD2 H 1.448 0.001 2 265 33 33 LYS HD3 H 1.462 0.007 2 266 33 33 LYS HE2 H 2.886 0.003 2 267 33 33 LYS HE3 H 2.869 . 2 268 33 33 LYS C C 176.458 . 1 269 33 33 LYS CA C 56.755 0.052 1 270 33 33 LYS CB C 33.567 0.044 1 271 33 33 LYS CG C 26.104 0.06 1 272 33 33 LYS CD C 29.266 0.028 1 273 33 33 LYS CE C 42.089 . 1 274 33 33 LYS N N 123.763 0.048 1 275 34 34 ILE H H 8.762 0.004 1 276 34 34 ILE HA H 4.617 0.004 1 277 34 34 ILE HB H 1.838 0.003 1 278 34 34 ILE HG12 H 1.180 0.003 2 279 34 34 ILE HG13 H 1.291 0.002 2 280 34 34 ILE HG2 H 0.837 0.002 1 281 34 34 ILE HD1 H 0.723 0.003 1 282 34 34 ILE C C 174.631 . 1 283 34 34 ILE CA C 59.367 0.016 1 284 34 34 ILE CB C 42.280 0.05 1 285 34 34 ILE CG1 C 25.697 0.037 1 286 34 34 ILE CG2 C 18.537 0.005 1 287 34 34 ILE CD1 C 14.580 0.006 1 288 34 34 ILE N N 118.061 0.044 1 289 35 35 SER H H 8.122 0.006 1 290 35 35 SER HA H 5.048 0.006 1 291 35 35 SER HB2 H 3.786 0.011 2 292 35 35 SER HB3 H 3.609 0.006 2 293 35 35 SER C C 172.757 . 1 294 35 35 SER CA C 57.380 0.028 1 295 35 35 SER CB C 65.449 0.046 1 296 35 35 SER N N 115.919 0.046 1 297 36 36 LEU H H 8.493 0.005 1 298 36 36 LEU HA H 4.335 0.002 1 299 36 36 LEU HB2 H 1.106 0.005 2 300 36 36 LEU HB3 H 1.206 0.001 2 301 36 36 LEU HG H 1.373 0.006 1 302 36 36 LEU HD1 H 0.832 0.002 2 303 36 36 LEU HD2 H 0.745 0.002 2 304 36 36 LEU C C 173.884 . 1 305 36 36 LEU CA C 53.806 0.055 1 306 36 36 LEU CB C 46.869 0.035 1 307 36 36 LEU CG C 26.612 . 1 308 36 36 LEU CD1 C 23.994 0.051 2 309 36 36 LEU CD2 C 26.477 0.001 2 310 36 36 LEU N N 123.133 0.029 1 311 37 37 ASP H H 7.962 0.003 1 312 37 37 ASP HA H 4.966 0.002 1 313 37 37 ASP HB2 H 2.442 0.005 2 314 37 37 ASP HB3 H 2.256 0.002 2 315 37 37 ASP C C 173.792 . 1 316 37 37 ASP CA C 53.619 . 1 317 37 37 ASP CB C 42.848 0.049 1 318 37 37 ASP N N 121.887 0.059 1 319 38 38 PHE H H 8.707 0.003 1 320 38 38 PHE HA H 4.893 0.007 1 321 38 38 PHE HB2 H 2.876 0.009 2 322 38 38 PHE HB3 H 2.910 0.002 2 323 38 38 PHE HD1 H 7.144 . 3 324 38 38 PHE HD2 H 7.151 0.001 3 325 38 38 PHE HE1 H 7.254 0.006 3 326 38 38 PHE HE2 H 7.254 0.006 3 327 38 38 PHE HZ H 7.197 0.001 1 328 38 38 PHE C C 174.996 . 1 329 38 38 PHE CA C 55.930 0.023 1 330 38 38 PHE CB C 41.679 0.003 1 331 38 38 PHE CD1 C 131.908 . 3 332 38 38 PHE CD2 C 131.908 . 3 333 38 38 PHE CE1 C 131.261 . 3 334 38 38 PHE CE2 C 131.261 . 3 335 38 38 PHE CZ C 129.369 . 1 336 38 38 PHE N N 121.168 0.053 1 337 39 39 GLN H H 8.958 0.004 1 338 39 39 GLN HA H 4.563 0.006 1 339 39 39 GLN HB2 H 1.941 0.006 2 340 39 39 GLN HB3 H 1.884 0.009 2 341 39 39 GLN HG2 H 2.181 . 2 342 39 39 GLN HG3 H 2.179 0.001 2 343 39 39 GLN HE21 H 6.637 0.001 1 344 39 39 GLN HE22 H 7.624 . 1 345 39 39 GLN C C 173.343 . 1 346 39 39 GLN CA C 54.631 0.019 1 347 39 39 GLN CB C 28.911 0.042 1 348 39 39 GLN CG C 33.112 0.038 1 349 39 39 GLN N N 124.870 0.044 1 350 39 39 GLN NE2 N 113.265 . 1 351 40 40 ASP H H 8.396 0.004 1 352 40 40 ASP HA H 3.765 0.006 1 353 40 40 ASP HB2 H 2.258 0.002 2 354 40 40 ASP HB3 H 2.864 0.007 2 355 40 40 ASP C C 173.480 . 1 356 40 40 ASP CA C 55.298 0.018 1 357 40 40 ASP CB C 40.215 0.048 1 358 40 40 ASP N N 126.748 0.059 1 359 41 41 VAL H H 7.980 0.002 1 360 41 41 VAL HA H 4.223 0.003 1 361 41 41 VAL HB H 1.513 0.002 1 362 41 41 VAL HG1 H 0.973 0.001 2 363 41 41 VAL HG2 H 0.923 . 2 364 41 41 VAL C C 175.258 . 1 365 41 41 VAL CA C 60.834 0.018 1 366 41 41 VAL CB C 34.636 0.058 1 367 41 41 VAL CG1 C 22.862 0.004 2 368 41 41 VAL CG2 C 21.496 0.006 2 369 41 41 VAL N N 118.411 0.047 1 370 42 42 GLU H H 8.527 0.002 1 371 42 42 GLU HA H 4.299 0.003 1 372 42 42 GLU HB2 H 2.189 0.001 2 373 42 42 GLU HB3 H 1.925 0.004 2 374 42 42 GLU HG2 H 2.297 0.004 2 375 42 42 GLU HG3 H 2.371 0.007 2 376 42 42 GLU C C 178.115 . 1 377 42 42 GLU CA C 57.332 0.032 1 378 42 42 GLU CB C 29.522 0.057 1 379 42 42 GLU CG C 37.032 0.014 1 380 42 42 GLU N N 124.933 0.04 1 381 43 43 ILE H H 8.815 0.005 1 382 43 43 ILE HA H 3.347 0.005 1 383 43 43 ILE HB H 1.415 0.002 1 384 43 43 ILE HG12 H 1.204 0.003 2 385 43 43 ILE HG13 H 0.857 0.002 2 386 43 43 ILE HG2 H 0.503 0.002 1 387 43 43 ILE HD1 H 0.574 0.003 1 388 43 43 ILE C C 177.483 . 1 389 43 43 ILE CA C 64.247 0.007 1 390 43 43 ILE CB C 37.079 0.062 1 391 43 43 ILE CG1 C 29.225 0.028 1 392 43 43 ILE CG2 C 17.184 0.015 1 393 43 43 ILE CD1 C 13.032 0.012 1 394 43 43 ILE N N 126.006 0.033 1 395 44 44 ARG H H 8.943 0.003 1 396 44 44 ARG HA H 3.592 0.007 1 397 44 44 ARG HB2 H 1.717 0.002 2 398 44 44 ARG HB3 H 1.780 0.003 2 399 44 44 ARG HG2 H 1.267 0.003 2 400 44 44 ARG HG3 H 1.716 0.003 2 401 44 44 ARG HD2 H 3.276 0.004 2 402 44 44 ARG HD3 H 3.174 0.005 2 403 44 44 ARG HE H 7.246 0.003 1 404 44 44 ARG C C 178.406 . 1 405 44 44 ARG CA C 60.753 0.012 1 406 44 44 ARG CB C 29.897 0.029 1 407 44 44 ARG CG C 28.897 0.044 1 408 44 44 ARG CD C 42.940 . 1 409 44 44 ARG N N 117.882 0.041 1 410 44 44 ARG NE N 83.684 0.054 1 411 45 45 THR H H 6.977 0.002 1 412 45 45 THR HA H 3.892 0.003 1 413 45 45 THR HB H 4.227 0.006 1 414 45 45 THR HG2 H 1.095 0.004 1 415 45 45 THR C C 175.476 . 1 416 45 45 THR CA C 66.162 0.017 1 417 45 45 THR CB C 68.240 0.011 1 418 45 45 THR CG2 C 21.960 0.075 1 419 45 45 THR N N 116.800 0.047 1 420 46 46 ILE H H 7.458 0.003 1 421 46 46 ILE HA H 2.985 0.004 1 422 46 46 ILE HB H 1.647 0.007 1 423 46 46 ILE HG12 H 1.088 . 2 424 46 46 ILE HG13 H 1.086 0.004 2 425 46 46 ILE HG2 H 0.388 0.004 1 426 46 46 ILE HD1 H 0.361 0.002 1 427 46 46 ILE C C 177.830 . 1 428 46 46 ILE CA C 65.898 0.04 1 429 46 46 ILE CB C 37.242 0.005 1 430 46 46 ILE CG1 C 27.428 0.052 1 431 46 46 ILE CG2 C 15.949 0.013 1 432 46 46 ILE CD1 C 14.118 0.005 1 433 46 46 ILE N N 122.444 0.046 1 434 47 47 LEU H H 8.245 0.006 1 435 47 47 LEU HA H 3.759 0.004 1 436 47 47 LEU HB2 H 1.113 0.004 2 437 47 47 LEU HB3 H 1.811 0.004 2 438 47 47 LEU HG H 1.694 . 1 439 47 47 LEU HD1 H 0.556 0.005 2 440 47 47 LEU HD2 H 0.567 . 2 441 47 47 LEU C C 178.065 . 1 442 47 47 LEU CA C 58.049 0.019 1 443 47 47 LEU CB C 40.894 0.023 1 444 47 47 LEU CG C 26.415 . 1 445 47 47 LEU CD1 C 22.141 0.011 2 446 47 47 LEU CD2 C 26.422 . 2 447 47 47 LEU N N 116.073 0.044 1 448 48 48 GLN H H 7.435 0.002 1 449 48 48 GLN HA H 4.091 0.006 1 450 48 48 GLN HB2 H 2.151 0.004 2 451 48 48 GLN HB3 H 2.247 0.003 2 452 48 48 GLN HG2 H 2.526 0.002 2 453 48 48 GLN HG3 H 2.402 0.003 2 454 48 48 GLN HE21 H 6.862 0.001 1 455 48 48 GLN HE22 H 7.429 . 1 456 48 48 GLN C C 179.313 . 1 457 48 48 GLN CA C 58.619 0.033 1 458 48 48 GLN CB C 28.161 0.046 1 459 48 48 GLN CG C 33.812 0.064 1 460 48 48 GLN N N 118.286 0.039 1 461 48 48 GLN NE2 N 111.890 . 1 462 49 49 ILE H H 8.044 0.001 1 463 49 49 ILE HA H 3.768 . 1 464 49 49 ILE HB H 2.069 0.001 1 465 49 49 ILE HG12 H 1.750 0.002 2 466 49 49 ILE HG13 H 1.279 0.003 2 467 49 49 ILE HG2 H 1.015 0.002 1 468 49 49 ILE HD1 H 0.877 0.001 1 469 49 49 ILE C C 178.606 . 1 470 49 49 ILE CA C 64.822 0.023 1 471 49 49 ILE CB C 37.442 0.001 1 472 49 49 ILE CG1 C 29.185 0.031 1 473 49 49 ILE CG2 C 17.508 0.004 1 474 49 49 ILE CD1 C 13.261 0.005 1 475 49 49 ILE N N 123.021 0.013 1 476 50 50 LEU H H 8.410 0.004 1 477 50 50 LEU HA H 3.882 0.005 1 478 50 50 LEU HB2 H 1.888 0.004 2 479 50 50 LEU HB3 H 1.241 . 2 480 50 50 LEU HG H 1.837 0.001 1 481 50 50 LEU HD1 H 0.692 0.002 2 482 50 50 LEU HD2 H 0.833 0.006 2 483 50 50 LEU C C 179.930 . 1 484 50 50 LEU CA C 58.024 0.013 1 485 50 50 LEU CB C 41.169 0.028 1 486 50 50 LEU CG C 26.895 0.001 1 487 50 50 LEU CD1 C 25.887 0.056 2 488 50 50 LEU CD2 C 23.357 0.049 2 489 50 50 LEU N N 119.417 0.028 1 490 51 51 ALA H H 8.562 0.004 1 491 51 51 ALA HA H 3.765 . 1 492 51 51 ALA HB H 1.594 0.003 1 493 51 51 ALA C C 179.068 . 1 494 51 51 ALA CA C 55.522 0.009 1 495 51 51 ALA CB C 18.480 0.055 1 496 51 51 ALA N N 124.486 0.047 1 497 52 52 LYS H H 7.638 0.002 1 498 52 52 LYS HA H 3.912 0.005 1 499 52 52 LYS HB2 H 1.957 0.005 2 500 52 52 LYS HB3 H 1.955 . 2 501 52 52 LYS HG2 H 1.479 0.004 2 502 52 52 LYS HG3 H 1.372 0.001 2 503 52 52 LYS HD2 H 1.620 . 2 504 52 52 LYS HD3 H 1.628 0.002 2 505 52 52 LYS HE2 H 2.913 0.011 2 506 52 52 LYS HE3 H 2.894 . 2 507 52 52 LYS C C 179.676 . 1 508 52 52 LYS CA C 59.061 0.006 1 509 52 52 LYS CB C 31.982 0.054 1 510 52 52 LYS CG C 24.666 0.015 1 511 52 52 LYS CD C 29.141 0.003 1 512 52 52 LYS CE C 42.053 0.042 1 513 52 52 LYS N N 119.261 0.025 1 514 53 53 GLU H H 8.127 0.003 1 515 53 53 GLU HA H 4.024 0.005 1 516 53 53 GLU HB2 H 1.940 0.003 2 517 53 53 GLU HB3 H 1.632 . 2 518 53 53 GLU HG2 H 2.436 0.003 2 519 53 53 GLU HG3 H 2.088 . 2 520 53 53 GLU C C 177.632 . 1 521 53 53 GLU CA C 57.614 0.032 1 522 53 53 GLU CB C 29.572 0.064 1 523 53 53 GLU CG C 35.121 0.049 1 524 53 53 GLU N N 115.919 0.028 1 525 54 54 SER H H 7.586 0.003 1 526 54 54 SER HA H 3.074 0.005 1 527 54 54 SER HB2 H 2.322 0.003 2 528 54 54 SER HB3 H 2.145 0.001 2 529 54 54 SER C C 175.381 . 1 530 54 54 SER CA C 59.446 0.017 1 531 54 54 SER CB C 64.325 0.03 1 532 54 54 SER N N 110.984 0.027 1 533 55 55 GLY H H 7.619 0.004 1 534 55 55 GLY HA2 H 3.616 . 2 535 55 55 GLY HA3 H 3.944 . 2 536 55 55 GLY C C 173.837 . 1 537 55 55 GLY CA C 45.698 0.003 1 538 55 55 GLY N N 110.918 0.038 1 539 56 56 MET H H 7.856 0.005 1 540 56 56 MET HA H 4.407 0.004 1 541 56 56 MET HB2 H 1.539 0.001 2 542 56 56 MET HB3 H 1.542 . 2 543 56 56 MET HG2 H 1.922 0.001 2 544 56 56 MET HG3 H 2.050 0.003 2 545 56 56 MET HE H 1.899 . 1 546 56 56 MET C C 174.918 . 1 547 56 56 MET CA C 53.971 0.021 1 548 56 56 MET CB C 34.077 0.054 1 549 56 56 MET CG C 32.056 0.043 1 550 56 56 MET CE C 17.175 . 1 551 56 56 MET N N 119.458 0.049 1 552 57 57 ASN H H 8.505 0.003 1 553 57 57 ASN HA H 4.689 0.01 1 554 57 57 ASN HB2 H 2.684 0.001 2 555 57 57 ASN HB3 H 2.819 0.004 2 556 57 57 ASN HD21 H 6.745 . 1 557 57 57 ASN HD22 H 6.999 . 1 558 57 57 ASN C C 173.727 . 1 559 57 57 ASN CA C 51.938 0.04 1 560 57 57 ASN CB C 37.931 0.012 1 561 57 57 ASN N N 120.625 0.027 1 562 57 57 ASN ND2 N 110.960 . 1 563 58 58 ILE H H 7.427 0.003 1 564 58 58 ILE HA H 4.668 . 1 565 58 58 ILE HB H 1.501 0.003 1 566 58 58 ILE HG12 H 1.368 0.002 2 567 58 58 ILE HG13 H 0.663 0.007 2 568 58 58 ILE HG2 H 0.651 0.002 1 569 58 58 ILE HD1 H 0.652 . 1 570 58 58 ILE C C 175.279 . 1 571 58 58 ILE CA C 60.883 0.013 1 572 58 58 ILE CB C 39.036 0.042 1 573 58 58 ILE CG1 C 27.449 0.061 1 574 58 58 ILE CG2 C 17.642 0.014 1 575 58 58 ILE CD1 C 12.539 0.006 1 576 58 58 ILE N N 123.136 0.06 1 577 59 59 VAL H H 8.999 0.006 1 578 59 59 VAL HA H 4.118 0.01 1 579 59 59 VAL HB H 1.867 0.002 1 580 59 59 VAL HG1 H 0.745 0.002 2 581 59 59 VAL HG2 H 0.720 0.001 2 582 59 59 VAL C C 174.531 . 1 583 59 59 VAL CA C 61.275 0.043 1 584 59 59 VAL CB C 33.718 0.043 1 585 59 59 VAL CG1 C 20.933 . 2 586 59 59 VAL CG2 C 20.636 . 2 587 59 59 VAL N N 129.962 0.049 1 588 60 60 ALA H H 8.819 0.004 1 589 60 60 ALA HA H 5.076 0.006 1 590 60 60 ALA HB H 1.155 0.001 1 591 60 60 ALA C C 177.476 . 1 592 60 60 ALA CA C 49.865 0.011 1 593 60 60 ALA CB C 19.519 0.008 1 594 60 60 ALA N N 130.085 0.043 1 595 61 61 SER H H 8.437 0.003 1 596 61 61 SER HA H 4.386 0.005 1 597 61 61 SER HB2 H 3.879 0.009 2 598 61 61 SER HB3 H 3.772 . 2 599 61 61 SER C C 175.549 . 1 600 61 61 SER CA C 58.232 0.023 1 601 61 61 SER CB C 63.931 0.002 1 602 61 61 SER N N 118.968 0.036 1 603 62 62 ASP H H 8.947 0.006 1 604 62 62 ASP HA H 4.316 0.004 1 605 62 62 ASP HB2 H 2.617 0.009 2 606 62 62 ASP HB3 H 2.641 0.015 2 607 62 62 ASP C C 176.280 . 1 608 62 62 ASP CA C 56.911 0.014 1 609 62 62 ASP CB C 40.117 0.034 1 610 62 62 ASP N N 124.190 0.057 1 611 63 63 SER H H 7.854 0.003 1 612 63 63 SER HA H 4.200 0.002 1 613 63 63 SER HB2 H 3.806 0.002 2 614 63 63 SER HB3 H 3.817 . 2 615 63 63 SER C C 174.840 . 1 616 63 63 SER CA C 57.989 0.016 1 617 63 63 SER CB C 62.904 0.018 1 618 63 63 SER N N 111.107 0.049 1 619 64 64 VAL H H 7.486 0.004 1 620 64 64 VAL HA H 3.736 0.005 1 621 64 64 VAL HB H 2.098 0.004 1 622 64 64 VAL HG1 H 0.633 0.013 2 623 64 64 VAL HG2 H 0.894 0.001 2 624 64 64 VAL C C 173.691 . 1 625 64 64 VAL CA C 63.740 0.04 1 626 64 64 VAL CB C 30.494 0.071 1 627 64 64 VAL CG1 C 21.320 0.016 2 628 64 64 VAL CG2 C 22.844 0.005 2 629 64 64 VAL N N 123.305 0.039 1 630 65 65 ASN H H 7.942 0.002 1 631 65 65 ASN HA H 4.974 . 1 632 65 65 ASN HB2 H 2.730 . 2 633 65 65 ASN HB3 H 2.806 . 2 634 65 65 ASN HD21 H 6.804 . 1 635 65 65 ASN HD22 H 7.388 . 1 636 65 65 ASN C C 173.983 . 1 637 65 65 ASN CA C 52.314 0.015 1 638 65 65 ASN CB C 41.267 0.027 1 639 65 65 ASN N N 125.037 0.036 1 640 65 65 ASN ND2 N 114.066 . 1 641 66 66 GLY H H 8.602 0.002 1 642 66 66 GLY HA2 H 4.436 . 2 643 66 66 GLY HA3 H 3.745 . 2 644 66 66 GLY C C 173.291 . 1 645 66 66 GLY CA C 43.878 0.003 1 646 66 66 GLY N N 107.515 0.024 1 647 67 67 LYS H H 8.312 0.008 1 648 67 67 LYS HA H 4.853 0.005 1 649 67 67 LYS HB2 H 1.226 0.008 2 650 67 67 LYS HB3 H 1.396 0.002 2 651 67 67 LYS HG2 H 1.244 . 2 652 67 67 LYS HG3 H 0.949 . 2 653 67 67 LYS HD2 H 1.448 . 2 654 67 67 LYS HD3 H 1.374 . 2 655 67 67 LYS HE2 H 2.823 0.002 2 656 67 67 LYS HE3 H 2.832 . 2 657 67 67 LYS C C 175.626 . 1 658 67 67 LYS CA C 55.273 0.06 1 659 67 67 LYS CB C 36.802 0.042 1 660 67 67 LYS CG C 25.307 0.049 1 661 67 67 LYS CD C 29.126 0.033 1 662 67 67 LYS CE C 42.160 0.025 1 663 67 67 LYS N N 118.325 0.042 1 664 68 68 MET H H 8.773 0.003 1 665 68 68 MET HA H 4.619 0.002 1 666 68 68 MET HB2 H 1.848 0.002 2 667 68 68 MET HB3 H 1.662 0.003 2 668 68 68 MET HG2 H 2.136 0.002 2 669 68 68 MET HG3 H 2.138 . 2 670 68 68 MET HE H 1.927 . 1 671 68 68 MET C C 173.061 . 1 672 68 68 MET CA C 55.490 0.011 1 673 68 68 MET CB C 37.336 0.057 1 674 68 68 MET CG C 31.347 0.006 1 675 68 68 MET CE C 17.157 . 1 676 68 68 MET N N 117.770 0.048 1 677 69 69 THR H H 8.219 0.004 1 678 69 69 THR HA H 4.780 0.005 1 679 69 69 THR HB H 3.922 0.001 1 680 69 69 THR HG2 H 1.283 0.003 1 681 69 69 THR C C 173.167 . 1 682 69 69 THR CA C 61.513 0.013 1 683 69 69 THR CB C 71.211 0.009 1 684 69 69 THR CG2 C 21.402 0.001 1 685 69 69 THR N N 119.464 0.051 1 686 70 70 LEU H H 8.874 0.004 1 687 70 70 LEU HA H 4.554 0.001 1 688 70 70 LEU HB2 H 1.399 0.005 2 689 70 70 LEU HB3 H 1.613 0.005 2 690 70 70 LEU HD1 H 0.841 . 2 691 70 70 LEU HD2 H 0.772 . 2 692 70 70 LEU C C 173.393 . 1 693 70 70 LEU CA C 54.824 0.017 1 694 70 70 LEU CB C 46.604 0.03 1 695 70 70 LEU CD1 C 24.277 . 2 696 70 70 LEU CD2 C 23.094 . 2 697 70 70 LEU N N 127.641 0.024 1 698 71 71 SER H H 8.588 0.003 1 699 71 71 SER HA H 5.041 0.004 1 700 71 71 SER HB2 H 3.607 0.015 2 701 71 71 SER HB3 H 3.652 0.008 2 702 71 71 SER C C 173.355 . 1 703 71 71 SER CA C 56.827 0.024 1 704 71 71 SER CB C 63.684 . 1 705 71 71 SER N N 120.898 0.038 1 706 72 72 LEU H H 8.777 0.004 1 707 72 72 LEU HA H 4.657 . 1 708 72 72 LEU HB2 H 1.258 0.008 2 709 72 72 LEU HB3 H 1.635 0.013 2 710 72 72 LEU HG H 1.484 . 1 711 72 72 LEU HD1 H 0.848 . 2 712 72 72 LEU HD2 H 0.791 0.004 2 713 72 72 LEU C C 175.345 . 1 714 72 72 LEU CA C 53.191 0.005 1 715 72 72 LEU CB C 45.126 0.001 1 716 72 72 LEU CG C 26.788 . 1 717 72 72 LEU CD1 C 23.613 . 2 718 72 72 LEU CD2 C 26.844 0.023 2 719 72 72 LEU N N 125.804 0.039 1 720 73 73 LYS H H 8.636 0.005 1 721 73 73 LYS HA H 4.531 0.004 1 722 73 73 LYS HB2 H 1.511 0.001 2 723 73 73 LYS HB3 H 1.632 0.008 2 724 73 73 LYS HG2 H 1.216 . 2 725 73 73 LYS HG3 H 1.155 . 2 726 73 73 LYS HD2 H 1.524 0.002 2 727 73 73 LYS HD3 H 1.537 . 2 728 73 73 LYS HE2 H 2.839 . 2 729 73 73 LYS HE3 H 2.838 . 2 730 73 73 LYS C C 173.723 . 1 731 73 73 LYS CA C 54.670 0.019 1 732 73 73 LYS CB C 33.827 0.037 1 733 73 73 LYS CG C 24.543 0.013 1 734 73 73 LYS CD C 28.963 0.003 1 735 73 73 LYS CE C 42.010 . 1 736 73 73 LYS N N 125.139 0.056 1 737 74 74 ASP H H 8.377 0.006 1 738 74 74 ASP HA H 3.790 0.003 1 739 74 74 ASP HB2 H 2.446 0.003 2 740 74 74 ASP HB3 H 2.733 0.001 2 741 74 74 ASP C C 173.962 . 1 742 74 74 ASP CA C 55.221 0.046 1 743 74 74 ASP CB C 39.779 0.043 1 744 74 74 ASP N N 126.493 0.057 1 745 75 75 VAL H H 8.614 0.003 1 746 75 75 VAL HA H 4.652 0.005 1 747 75 75 VAL HB H 1.706 0.002 1 748 75 75 VAL HG1 H 0.805 . 2 749 75 75 VAL HG2 H 0.771 0.003 2 750 75 75 VAL CA C 58.096 0.008 1 751 75 75 VAL CB C 34.578 0.011 1 752 75 75 VAL CG1 C 20.661 . 2 753 75 75 VAL CG2 C 21.439 . 2 754 75 75 VAL N N 117.096 0.042 1 755 76 76 PRO HA H 4.179 0.014 1 756 76 76 PRO HB2 H 1.558 0.009 2 757 76 76 PRO HB3 H 2.416 . 2 758 76 76 PRO HG2 H 2.005 0.008 2 759 76 76 PRO HG3 H 1.771 0.013 2 760 76 76 PRO HD2 H 3.728 . 2 761 76 76 PRO HD3 H 3.704 . 2 762 76 76 PRO C C 180.215 . 1 763 76 76 PRO CA C 63.342 0.069 1 764 76 76 PRO CB C 33.582 0.013 1 765 76 76 PRO CG C 28.227 0.079 1 766 76 76 PRO CD C 50.914 . 1 767 77 77 TRP H H 8.589 0.004 1 768 77 77 TRP HA H 3.944 0.001 1 769 77 77 TRP HB2 H 3.276 0.002 2 770 77 77 TRP HB3 H 3.084 . 2 771 77 77 TRP HD1 H 7.582 . 1 772 77 77 TRP HE1 H 10.316 . 1 773 77 77 TRP HE3 H 7.148 . 1 774 77 77 TRP HZ2 H 7.365 . 1 775 77 77 TRP HZ3 H 6.801 . 1 776 77 77 TRP HH2 H 7.038 . 1 777 77 77 TRP C C 175.846 . 1 778 77 77 TRP CA C 60.641 0.023 1 779 77 77 TRP CB C 28.220 0.037 1 780 77 77 TRP CD1 C 127.287 . 1 781 77 77 TRP CE3 C 120.147 . 1 782 77 77 TRP CZ2 C 114.988 . 1 783 77 77 TRP CZ3 C 121.269 . 1 784 77 77 TRP CH2 C 124.767 . 1 785 77 77 TRP N N 123.571 0.032 1 786 77 77 TRP NE1 N 129.412 . 1 787 78 78 ASP H H 8.595 0.004 1 788 78 78 ASP HA H 3.532 0.002 1 789 78 78 ASP HB2 H 2.103 0.005 2 790 78 78 ASP HB3 H 1.001 . 2 791 78 78 ASP C C 178.136 . 1 792 78 78 ASP CA C 55.726 0.018 1 793 78 78 ASP CB C 35.747 0.02 1 794 78 78 ASP N N 118.545 0.053 1 795 79 79 GLN H H 6.832 0.005 1 796 79 79 GLN HA H 2.891 . 1 797 79 79 GLN HB2 H 1.844 . 2 798 79 79 GLN HB3 H 1.084 . 2 799 79 79 GLN HG2 H 1.791 . 2 800 79 79 GLN HG3 H 1.802 . 2 801 79 79 GLN C C 177.624 . 1 802 79 79 GLN CA C 57.893 0.036 1 803 79 79 GLN CB C 27.681 0.01 1 804 79 79 GLN CG C 33.107 . 1 805 79 79 GLN N N 123.813 0.055 1 806 80 80 ALA H H 7.725 0.004 1 807 80 80 ALA HA H 3.726 0.002 1 808 80 80 ALA HB H 1.294 0.003 1 809 80 80 ALA C C 178.126 . 1 810 80 80 ALA CA C 55.083 0.034 1 811 80 80 ALA CB C 18.261 0.028 1 812 80 80 ALA N N 121.756 0.019 1 813 81 81 LEU H H 8.183 0.003 1 814 81 81 LEU HA H 3.720 0.006 1 815 81 81 LEU HB2 H 1.863 0.004 2 816 81 81 LEU HB3 H 1.416 . 2 817 81 81 LEU HG H 1.573 . 1 818 81 81 LEU HD1 H 0.916 0.002 2 819 81 81 LEU HD2 H 0.746 0.002 2 820 81 81 LEU C C 177.740 . 1 821 81 81 LEU CA C 57.930 0.02 1 822 81 81 LEU CB C 41.594 0.028 1 823 81 81 LEU CG C 27.014 0.001 1 824 81 81 LEU CD1 C 26.020 0.014 2 825 81 81 LEU CD2 C 23.463 . 2 826 81 81 LEU N N 116.346 0.03 1 827 82 82 ASP H H 7.292 0.005 1 828 82 82 ASP HA H 4.252 0.003 1 829 82 82 ASP HB2 H 2.618 . 2 830 82 82 ASP HB3 H 2.513 0.001 2 831 82 82 ASP C C 177.697 . 1 832 82 82 ASP CA C 58.310 0.055 1 833 82 82 ASP CB C 42.537 0.033 1 834 82 82 ASP N N 118.788 0.043 1 835 83 83 LEU H H 7.924 0.005 1 836 83 83 LEU HA H 3.905 0.009 1 837 83 83 LEU HB2 H 1.424 0.004 2 838 83 83 LEU HB3 H 1.882 0.004 2 839 83 83 LEU HG H 1.713 0.003 1 840 83 83 LEU HD1 H 0.785 0.005 2 841 83 83 LEU HD2 H 0.764 0.006 2 842 83 83 LEU C C 180.517 . 1 843 83 83 LEU CA C 58.442 0.05 1 844 83 83 LEU CB C 41.722 0.046 1 845 83 83 LEU CG C 26.769 0.003 1 846 83 83 LEU CD1 C 23.465 0.006 2 847 83 83 LEU CD2 C 25.643 0.046 2 848 83 83 LEU N N 119.145 0.05 1 849 84 84 VAL H H 7.777 0.005 1 850 84 84 VAL HA H 3.288 0.005 1 851 84 84 VAL HB H 2.033 0.003 1 852 84 84 VAL HG1 H 0.837 0.001 2 853 84 84 VAL HG2 H 0.614 0.004 2 854 84 84 VAL C C 177.065 . 1 855 84 84 VAL CA C 66.749 0.016 1 856 84 84 VAL CB C 31.636 0.031 1 857 84 84 VAL CG1 C 22.644 0.004 2 858 84 84 VAL CG2 C 20.866 0.017 2 859 84 84 VAL N N 120.239 0.055 1 860 85 85 MET H H 8.301 0.005 1 861 85 85 MET HA H 3.721 0.005 1 862 85 85 MET HB2 H 2.037 0.004 2 863 85 85 MET HB3 H 2.263 . 2 864 85 85 MET HG2 H 2.761 . 2 865 85 85 MET HG3 H 2.763 0.003 2 866 85 85 MET HE H 1.921 . 1 867 85 85 MET C C 179.374 . 1 868 85 85 MET CA C 60.111 0.034 1 869 85 85 MET CB C 32.564 0.031 1 870 85 85 MET CG C 31.086 0.011 1 871 85 85 MET CE C 16.435 . 1 872 85 85 MET N N 116.302 0.04 1 873 86 86 GLN H H 8.651 0.004 1 874 86 86 GLN HA H 4.125 0.009 1 875 86 86 GLN HB2 H 2.008 0.001 2 876 86 86 GLN HB3 H 2.121 . 2 877 86 86 GLN HG2 H 2.384 . 2 878 86 86 GLN HG3 H 2.535 . 2 879 86 86 GLN HE21 H 6.704 0.002 1 880 86 86 GLN HE22 H 7.738 0.001 1 881 86 86 GLN C C 179.381 . 1 882 86 86 GLN CA C 58.623 0.047 1 883 86 86 GLN CB C 28.610 0.046 1 884 86 86 GLN CG C 33.897 0.039 1 885 86 86 GLN N N 117.309 0.047 1 886 86 86 GLN NE2 N 113.604 . 1 887 87 87 ALA H H 7.793 0.005 1 888 87 87 ALA HA H 4.127 . 1 889 87 87 ALA HB H 1.474 0.008 1 890 87 87 ALA C C 179.417 . 1 891 87 87 ALA CA C 54.521 0.02 1 892 87 87 ALA CB C 18.717 0.001 1 893 87 87 ALA N N 120.254 0.03 1 894 88 88 ARG H H 7.244 0.004 1 895 88 88 ARG HA H 4.598 0.007 1 896 88 88 ARG HB2 H 1.478 0.004 2 897 88 88 ARG HB3 H 2.116 0.004 2 898 88 88 ARG HG2 H 1.609 0.007 2 899 88 88 ARG HG3 H 1.613 . 2 900 88 88 ARG HD2 H 3.214 0.008 2 901 88 88 ARG HD3 H 3.159 0.008 2 902 88 88 ARG HE H 7.418 . 1 903 88 88 ARG C C 174.508 . 1 904 88 88 ARG CA C 51.954 0.007 1 905 88 88 ARG CB C 29.352 0.059 1 906 88 88 ARG CG C 26.042 0.078 1 907 88 88 ARG CD C 41.244 0.008 1 908 88 88 ARG N N 112.548 0.042 1 909 88 88 ARG NE N 83.292 . 1 910 89 89 ASN H H 7.683 0.002 1 911 89 89 ASN HA H 4.419 0.006 1 912 89 89 ASN HB2 H 3.126 0.002 2 913 89 89 ASN HB3 H 2.665 0.003 2 914 89 89 ASN HD21 H 7.502 0.004 1 915 89 89 ASN HD22 H 6.862 . 1 916 89 89 ASN C C 174.218 . 1 917 89 89 ASN CA C 54.373 0.065 1 918 89 89 ASN CB C 37.004 0.055 1 919 89 89 ASN N N 118.305 0.043 1 920 89 89 ASN ND2 N 112.227 . 1 921 90 90 LEU H H 8.574 0.003 1 922 90 90 LEU HA H 4.668 0.005 1 923 90 90 LEU HB2 H 1.244 0.002 2 924 90 90 LEU HB3 H 1.498 . 2 925 90 90 LEU HG H 1.496 . 1 926 90 90 LEU HD1 H 0.570 . 2 927 90 90 LEU HD2 H 0.577 0.008 2 928 90 90 LEU C C 174.466 . 1 929 90 90 LEU CA C 53.087 0.069 1 930 90 90 LEU CB C 44.062 0.046 1 931 90 90 LEU CG C 26.548 0.001 1 932 90 90 LEU CD1 C 25.069 . 2 933 90 90 LEU CD2 C 22.921 . 2 934 90 90 LEU N N 116.982 0.059 1 935 91 91 ASP H H 8.785 0.002 1 936 91 91 ASP HA H 4.871 0.009 1 937 91 91 ASP HB2 H 2.358 0.01 2 938 91 91 ASP HB3 H 2.476 0.002 2 939 91 91 ASP C C 173.149 . 1 940 91 91 ASP CA C 52.328 0.046 1 941 91 91 ASP CB C 45.243 0.045 1 942 91 91 ASP N N 119.396 0.048 1 943 92 92 MET H H 8.694 0.003 1 944 92 92 MET HA H 5.657 0.01 1 945 92 92 MET HB2 H 1.833 0.005 2 946 92 92 MET HB3 H 1.692 . 2 947 92 92 MET HG2 H 2.231 0.011 1 948 92 92 MET HG3 H 2.231 0.012 1 949 92 92 MET HE H 1.869 . 1 950 92 92 MET C C 175.689 . 1 951 92 92 MET CA C 53.312 0.054 1 952 92 92 MET CB C 37.278 0.014 1 953 92 92 MET CG C 31.129 0.049 1 954 92 92 MET CE C 17.551 . 1 955 92 92 MET N N 115.970 0.043 1 956 93 93 ARG H H 8.699 0.003 1 957 93 93 ARG HA H 4.541 0.01 1 958 93 93 ARG HB2 H 1.685 . 2 959 93 93 ARG HB3 H 1.693 0.015 2 960 93 93 ARG HG2 H 1.580 0.006 2 961 93 93 ARG HG3 H 1.445 0.004 2 962 93 93 ARG HD2 H 3.078 0.003 2 963 93 93 ARG HD3 H 3.281 0.005 2 964 93 93 ARG HE H 7.755 . 1 965 93 93 ARG C C 174.694 . 1 966 93 93 ARG CA C 54.426 0.066 1 967 93 93 ARG CB C 33.369 0.051 1 968 93 93 ARG CG C 27.354 0.04 1 969 93 93 ARG CD C 42.741 0.053 1 970 93 93 ARG N N 121.547 0.032 1 971 93 93 ARG NE N 85.453 . 1 972 94 94 GLN H H 9.006 0.003 1 973 94 94 GLN HA H 4.971 0.004 1 974 94 94 GLN HB2 H 1.859 0.01 2 975 94 94 GLN HB3 H 1.968 0.004 2 976 94 94 GLN HG2 H 2.188 0.013 2 977 94 94 GLN HG3 H 2.166 0.009 2 978 94 94 GLN C C 175.136 . 1 979 94 94 GLN CA C 55.128 0.027 1 980 94 94 GLN CB C 29.819 0.039 1 981 94 94 GLN CG C 33.524 . 1 982 94 94 GLN N N 125.852 0.052 1 983 95 95 GLN H H 8.837 0.004 1 984 95 95 GLN HA H 4.472 0.011 1 985 95 95 GLN HB2 H 1.821 0.014 2 986 95 95 GLN HB3 H 1.969 . 2 987 95 95 GLN HG2 H 2.171 . 2 988 95 95 GLN HG3 H 2.163 . 2 989 95 95 GLN HE21 H 6.698 0.005 1 990 95 95 GLN HE22 H 7.394 . 1 991 95 95 GLN C C 175.729 . 1 992 95 95 GLN CA C 54.797 0.044 1 993 95 95 GLN CB C 30.194 0.075 1 994 95 95 GLN CG C 33.537 . 1 995 95 95 GLN N N 127.684 0.052 1 996 95 95 GLN NE2 N 111.594 . 1 997 96 96 GLY H H 9.047 0.005 1 998 96 96 GLY HA2 H 3.921 0.002 2 999 96 96 GLY HA3 H 3.603 . 2 1000 96 96 GLY C C 174.406 . 1 1001 96 96 GLY CA C 47.234 0.011 1 1002 96 96 GLY N N 117.220 0.052 1 1003 97 97 ASN H H 8.732 0.006 1 1004 97 97 ASN HA H 4.721 0.007 1 1005 97 97 ASN HB2 H 2.759 . 2 1006 97 97 ASN HB3 H 2.849 0.005 2 1007 97 97 ASN HD21 H 6.800 0.004 1 1008 97 97 ASN HD22 H 7.466 0.001 1 1009 97 97 ASN C C 173.918 . 1 1010 97 97 ASN CA C 52.990 0.035 1 1011 97 97 ASN CB C 38.468 0.012 1 1012 97 97 ASN N N 124.894 0.047 1 1013 97 97 ASN ND2 N 111.650 . 1 1014 98 98 ILE H H 7.868 0.002 1 1015 98 98 ILE HA H 4.472 0.006 1 1016 98 98 ILE HB H 1.947 0.003 1 1017 98 98 ILE HG12 H 1.034 0.003 2 1018 98 98 ILE HG13 H 1.546 0.002 2 1019 98 98 ILE HG2 H 0.722 0.001 1 1020 98 98 ILE HD1 H 0.780 0.001 1 1021 98 98 ILE C C 174.870 . 1 1022 98 98 ILE CA C 60.684 0.025 1 1023 98 98 ILE CB C 39.724 0.042 1 1024 98 98 ILE CG1 C 27.813 0.023 1 1025 98 98 ILE CG2 C 17.638 0.014 1 1026 98 98 ILE CD1 C 13.071 0.013 1 1027 98 98 ILE N N 120.200 0.051 1 1028 99 99 VAL H H 8.528 0.005 1 1029 99 99 VAL HA H 4.215 0.01 1 1030 99 99 VAL HB H 1.850 0.004 1 1031 99 99 VAL HG1 H 0.755 0.002 2 1032 99 99 VAL HG2 H 0.765 . 2 1033 99 99 VAL C C 173.952 . 1 1034 99 99 VAL CA C 61.418 0.023 1 1035 99 99 VAL CB C 33.042 0.053 1 1036 99 99 VAL CG1 C 21.996 0.025 2 1037 99 99 VAL CG2 C 20.946 0.001 2 1038 99 99 VAL N N 127.027 0.054 1 1039 100 100 ASN H H 8.691 0.003 1 1040 100 100 ASN HA H 5.311 0.011 1 1041 100 100 ASN HB2 H 2.523 0.008 1 1042 100 100 ASN HB3 H 2.523 . 1 1043 100 100 ASN HD21 H 6.680 . 1 1044 100 100 ASN HD22 H 6.993 . 1 1045 100 100 ASN C C 174.531 . 1 1046 100 100 ASN CA C 52.835 0.067 1 1047 100 100 ASN CB C 40.964 0.035 1 1048 100 100 ASN N N 126.193 0.044 1 1049 100 100 ASN ND2 N 110.643 . 1 1050 101 101 ILE H H 8.526 0.003 1 1051 101 101 ILE HA H 5.010 0.009 1 1052 101 101 ILE HB H 1.497 0.004 1 1053 101 101 ILE HG12 H 1.311 0.006 2 1054 101 101 ILE HG13 H 1.151 0.003 2 1055 101 101 ILE HG2 H 0.736 0.004 1 1056 101 101 ILE HD1 H 0.688 0.002 1 1057 101 101 ILE C C 173.738 . 1 1058 101 101 ILE CA C 59.163 0.016 1 1059 101 101 ILE CB C 39.712 0.062 1 1060 101 101 ILE CG1 C 27.796 0.038 1 1061 101 101 ILE CG2 C 18.746 0.015 1 1062 101 101 ILE CD1 C 13.557 0.023 1 1063 101 101 ILE N N 123.276 0.043 1 1064 102 102 ALA H H 8.402 0.004 1 1065 102 102 ALA HA H 4.609 0.002 1 1066 102 102 ALA HB H 1.250 0.003 1 1067 102 102 ALA C C 172.840 . 1 1068 102 102 ALA CA C 50.103 0.015 1 1069 102 102 ALA CB C 20.561 0.071 1 1070 102 102 ALA N N 128.675 0.047 1 1071 103 103 PRO HA H 4.451 0.003 1 1072 103 103 PRO HB2 H 2.517 0.011 2 1073 103 103 PRO HB3 H 1.748 0.004 2 1074 103 103 PRO HG2 H 1.648 0.009 2 1075 103 103 PRO HG3 H 2.000 0.015 2 1076 103 103 PRO HD2 H 3.292 0.005 2 1077 103 103 PRO HD3 H 3.397 0.009 2 1078 103 103 PRO CA C 63.710 0.063 1 1079 103 103 PRO CB C 32.278 0.024 1 1080 103 103 PRO CG C 28.413 0.073 1 1081 103 103 PRO CD C 51.094 0.035 1 1082 104 104 ARG H H 8.642 0.005 1 1083 104 104 ARG HA H 3.760 0.008 1 1084 104 104 ARG HB2 H 1.548 0.002 2 1085 104 104 ARG HB3 H 1.616 0.006 2 1086 104 104 ARG HG2 H 1.479 . 2 1087 104 104 ARG HG3 H 1.470 0.005 2 1088 104 104 ARG HD2 H 3.074 0.017 2 1089 104 104 ARG HD3 H 3.129 0.009 2 1090 104 104 ARG HE H 7.218 0.001 1 1091 104 104 ARG CA C 59.839 0.067 1 1092 104 104 ARG CB C 30.317 0.031 1 1093 104 104 ARG CG C 27.529 0.079 1 1094 104 104 ARG CD C 43.170 0.055 1 1095 104 104 ARG N N 124.538 0.039 1 1096 104 104 ARG NE N 83.948 0.053 1 1097 105 105 ASP H H 8.788 0.002 1 1098 105 105 ASP HA H 4.324 0.008 1 1099 105 105 ASP HB2 H 2.620 . 2 1100 105 105 ASP HB3 H 2.532 . 2 1101 105 105 ASP CA C 56.328 0.064 1 1102 105 105 ASP CB C 39.878 0.007 1 1103 105 105 ASP N N 117.005 0.042 1 1104 106 106 GLU H H 7.466 0.002 1 1105 106 106 GLU HA H 4.052 0.012 1 1106 106 106 GLU HB2 H 2.004 . 2 1107 106 106 GLU HB3 H 1.982 0.006 2 1108 106 106 GLU HG2 H 2.117 . 1 1109 106 106 GLU CA C 58.137 0.05 1 1110 106 106 GLU CB C 30.140 0.05 1 1111 106 106 GLU CG C 36.634 0.001 1 1112 106 106 GLU N N 121.016 0.041 1 1113 107 107 LEU H H 7.547 0.005 1 1114 107 107 LEU HA H 4.030 0.008 1 1115 107 107 LEU HB2 H 1.329 0.014 2 1116 107 107 LEU HB3 H 1.633 0.005 2 1117 107 107 LEU HG H 1.459 . 1 1118 107 107 LEU HD1 H 0.668 0.012 2 1119 107 107 LEU HD2 H 0.623 0.002 2 1120 107 107 LEU CA C 56.627 0.039 1 1121 107 107 LEU CB C 41.289 0.053 1 1122 107 107 LEU CG C 26.892 . 1 1123 107 107 LEU CD1 C 25.632 0.046 2 1124 107 107 LEU CD2 C 22.572 0.036 2 1125 107 107 LEU N N 119.615 0.043 1 1126 108 108 LEU H H 7.840 0.002 1 1127 108 108 LEU HA H 4.096 0.011 1 1128 108 108 LEU HB2 H 1.487 0.005 2 1129 108 108 LEU HB3 H 1.602 0.013 2 1130 108 108 LEU HG H 1.581 0.001 1 1131 108 108 LEU HD1 H 0.837 0.012 2 1132 108 108 LEU HD2 H 0.780 0.001 2 1133 108 108 LEU C C 178.430 . 1 1134 108 108 LEU CA C 56.703 0.039 1 1135 108 108 LEU CB C 42.000 0.068 1 1136 108 108 LEU CG C 26.765 0.002 1 1137 108 108 LEU CD1 C 24.902 0.065 2 1138 108 108 LEU CD2 C 26.198 . 2 1139 108 108 LEU N N 120.127 0.056 1 1140 109 109 ALA H H 7.617 0.004 1 1141 109 109 ALA HA H 4.079 0.006 1 1142 109 109 ALA HB H 1.373 0.001 1 1143 109 109 ALA C C 179.315 . 1 1144 109 109 ALA CA C 53.864 0.024 1 1145 109 109 ALA CB C 18.270 0.039 1 1146 109 109 ALA N N 121.693 0.024 1 1147 110 110 LYS H H 7.802 0.003 1 1148 110 110 LYS HA H 4.069 0.002 1 1149 110 110 LYS HB2 H 1.786 0.002 2 1150 110 110 LYS HB3 H 1.808 0.004 2 1151 110 110 LYS HG2 H 1.333 0.014 2 1152 110 110 LYS HG3 H 1.413 0.004 2 1153 110 110 LYS HD2 H 1.625 . 2 1154 110 110 LYS HD3 H 1.613 . 2 1155 110 110 LYS HE2 H 2.910 . 2 1156 110 110 LYS HE3 H 2.926 0.011 2 1157 110 110 LYS C C 176.869 . 1 1158 110 110 LYS CA C 57.794 0.04 1 1159 110 110 LYS CB C 32.555 0.035 1 1160 110 110 LYS CG C 24.913 . 1 1161 110 110 LYS CD C 29.117 0.001 1 1162 110 110 LYS CE C 41.963 . 1 1163 110 110 LYS N N 119.496 0.035 1 1164 111 111 ASP H H 8.011 0.004 1 1165 111 111 ASP HA H 4.440 . 1 1166 111 111 ASP HB2 H 2.642 . 2 1167 111 111 ASP HB3 H 2.738 . 2 1168 111 111 ASP C C 176.194 . 1 1169 111 111 ASP CA C 55.691 0.039 1 1170 111 111 ASP CB C 40.795 0.023 1 1171 111 111 ASP N N 120.429 0.049 1 1172 112 112 LYS H H 7.867 0.008 1 1173 112 112 LYS HA H 4.090 0.013 1 1174 112 112 LYS HB2 H 1.737 0.011 2 1175 112 112 LYS HB3 H 1.767 . 2 1176 112 112 LYS HG2 H 1.444 0.013 2 1177 112 112 LYS HG3 H 1.342 0.002 2 1178 112 112 LYS HD2 H 1.594 . 2 1179 112 112 LYS HD3 H 1.574 0.002 2 1180 112 112 LYS HE2 H 2.904 . 2 1181 112 112 LYS HE3 H 2.888 . 2 1182 112 112 LYS C C 175.411 . 1 1183 112 112 LYS CA C 57.607 0.076 1 1184 112 112 LYS CB C 32.499 0.046 1 1185 112 112 LYS CG C 24.970 0.043 1 1186 112 112 LYS CD C 29.163 0.002 1 1187 112 112 LYS CE C 42.012 . 1 1188 112 112 LYS N N 119.992 0.056 1 1189 113 113 ALA H H 7.912 0.001 1 1190 113 113 ALA HA H 4.118 . 1 1191 113 113 ALA HB H 1.277 0.002 1 1192 113 113 ALA C C 174.519 . 1 1193 113 113 ALA CA C 53.438 0.037 1 1194 113 113 ALA CB C 18.546 0.021 1 1195 113 113 ALA N N 122.842 0.023 1 1196 114 114 PHE H H 7.924 0.002 1 1197 114 114 PHE HA H 4.439 0.01 1 1198 114 114 PHE HB2 H 3.113 0.002 2 1199 114 114 PHE HB3 H 3.036 0.003 2 1200 114 114 PHE HD1 H 6.974 . 3 1201 114 114 PHE HD2 H 6.972 0.001 3 1202 114 114 PHE HE1 H 7.144 0.01 3 1203 114 114 PHE HE2 H 7.144 0.01 3 1204 114 114 PHE HZ H 7.077 . 1 1205 114 114 PHE C C 175.216 . 1 1206 114 114 PHE CA C 58.504 0.066 1 1207 114 114 PHE CB C 39.092 0.057 1 1208 114 114 PHE CD1 C 131.700 . 3 1209 114 114 PHE CD2 C 131.700 . 3 1210 114 114 PHE CE1 C 131.324 . 3 1211 114 114 PHE CE2 C 131.324 . 3 1212 114 114 PHE CZ C 129.373 . 1 1213 114 114 PHE N N 118.673 0.029 1 1214 115 115 LEU H H 7.847 0.003 1 1215 115 115 LEU HA H 4.142 0.014 1 1216 115 115 LEU HB2 H 1.603 0.003 2 1217 115 115 LEU HB3 H 1.476 0.003 2 1218 115 115 LEU HG H 1.370 0.009 1 1219 115 115 LEU HD1 H 0.766 0.001 2 1220 115 115 LEU HD2 H 0.831 . 2 1221 115 115 LEU CA C 55.656 0.015 1 1222 115 115 LEU CB C 42.129 0.063 1 1223 115 115 LEU CG C 26.743 0.011 1 1224 115 115 LEU CD1 C 24.849 0.001 2 1225 115 115 LEU CD2 C 24.956 . 2 1226 115 115 LEU N N 122.063 0.048 1 1227 116 116 GLN H H 8.051 0.003 1 1228 116 116 GLN HA H 4.122 0.009 1 1229 116 116 GLN HB2 H 1.951 0.01 2 1230 116 116 GLN HB3 H 2.017 0.004 2 1231 116 116 GLN HG2 H 2.289 . 2 1232 116 116 GLN HG3 H 2.290 0.004 2 1233 116 116 GLN HE21 H 6.766 . 1 1234 116 116 GLN HE22 H 7.422 . 1 1235 116 116 GLN CA C 56.121 0.063 1 1236 116 116 GLN CB C 29.141 0.06 1 1237 116 116 GLN CG C 33.695 0.029 1 1238 116 116 GLN N N 120.296 0.022 1 1239 116 116 GLN NE2 N 112.202 . 1 1240 117 117 ALA H H 8.048 0.003 1 1241 117 117 ALA HA H 4.186 . 1 1242 117 117 ALA HB H 1.324 0.001 1 1243 117 117 ALA CA C 52.947 0.008 1 1244 117 117 ALA CB C 18.947 0.075 1 1245 117 117 ALA N N 124.213 0.016 1 1246 118 118 GLU H H 8.162 0.003 1 1247 118 118 GLU HA H 4.103 0.015 1 1248 118 118 GLU HB2 H 1.958 0.003 2 1249 118 118 GLU HB3 H 1.863 0.003 2 1250 118 118 GLU HG2 H 2.187 . 2 1251 118 118 GLU HG3 H 2.165 . 2 1252 118 118 GLU C C 176.340 . 1 1253 118 118 GLU CA C 57.091 . 1 1254 118 118 GLU CB C 29.966 0.001 1 1255 118 118 GLU CG C 33.780 . 1 1256 118 118 GLU N N 119.460 0.03 1 1257 119 119 LYS H H 8.045 0.003 1 1258 119 119 LYS HA H 4.168 0.01 1 1259 119 119 LYS HB2 H 1.678 0.002 2 1260 119 119 LYS HB3 H 1.718 0.013 2 1261 119 119 LYS HG2 H 1.414 0.002 2 1262 119 119 LYS HG3 H 1.359 . 2 1263 119 119 LYS HD2 H 1.738 . 2 1264 119 119 LYS HD3 H 1.772 . 2 1265 119 119 LYS HE2 H 2.906 . 2 1266 119 119 LYS HE3 H 2.883 . 2 1267 119 119 LYS CA C 56.707 0.05 1 1268 119 119 LYS CB C 32.983 0.027 1 1269 119 119 LYS CG C 24.783 0.048 1 1270 119 119 LYS CD C 29.045 . 1 1271 119 119 LYS CE C 41.927 . 1 1272 119 119 LYS N N 121.254 0.027 1 1273 120 120 ASP H H 8.263 0.002 1 1274 120 120 ASP HA H 4.493 0.003 1 1275 120 120 ASP HB2 H 2.639 0.002 2 1276 120 120 ASP HB3 H 2.529 0.008 2 1277 120 120 ASP CA C 54.732 0.012 1 1278 120 120 ASP CB C 41.027 0.006 1 1279 120 120 ASP N N 121.164 0.014 1 1280 121 121 ILE H H 7.858 0.002 1 1281 121 121 ILE HA H 4.042 0.016 1 1282 121 121 ILE HB H 1.812 0.003 1 1283 121 121 ILE HG12 H 1.379 0.011 2 1284 121 121 ILE HG13 H 1.100 0.008 2 1285 121 121 ILE HG2 H 0.836 0.005 1 1286 121 121 ILE HD1 H 0.786 0.002 1 1287 121 121 ILE C C 176.320 . 1 1288 121 121 ILE CA C 61.496 0.089 1 1289 121 121 ILE CB C 38.454 0.024 1 1290 121 121 ILE CG1 C 27.068 0.075 1 1291 121 121 ILE CG2 C 17.540 0.015 1 1292 121 121 ILE CD1 C 12.961 0.001 1 1293 121 121 ILE N N 120.541 0.024 1 1294 122 122 ALA H H 8.163 0.002 1 1295 122 122 ALA HA H 4.170 . 1 1296 122 122 ALA HB H 1.301 . 1 1297 122 122 ALA CA C 52.896 0.008 1 1298 122 122 ALA CB C 19.013 0.074 1 1299 122 122 ALA N N 126.768 0.034 1 1300 123 123 ASP H H 8.105 0.002 1 1301 123 123 ASP HA H 4.504 0.005 1 1302 123 123 ASP HB2 H 2.668 0.001 2 1303 123 123 ASP HB3 H 2.534 0.001 2 1304 123 123 ASP C C 176.464 . 1 1305 123 123 ASP CA C 54.292 0.055 1 1306 123 123 ASP CB C 40.972 0.005 1 1307 123 123 ASP N N 119.101 0.021 1 1308 124 124 LEU H H 8.074 0.002 1 1309 124 124 LEU HA H 4.176 . 1 1310 124 124 LEU HB2 H 1.620 0.002 2 1311 124 124 LEU HB3 H 1.539 0.002 2 1312 124 124 LEU HD1 H 0.838 . 2 1313 124 124 LEU HD2 H 0.791 . 2 1314 124 124 LEU C C 178.143 . 1 1315 124 124 LEU CA C 55.747 0.01 1 1316 124 124 LEU CB C 41.930 0.017 1 1317 124 124 LEU CD1 C 23.604 . 2 1318 124 124 LEU CD2 C 23.469 . 2 1319 124 124 LEU N N 122.865 0.03 1 1320 125 125 GLY H H 8.264 0.002 1 1321 125 125 GLY HA2 H 3.816 0.001 2 1322 125 125 GLY HA3 H 3.448 . 2 1323 125 125 GLY C C 173.766 . 1 1324 125 125 GLY CA C 45.339 0.004 1 1325 125 125 GLY N N 108.504 0.027 1 1326 126 126 ALA H H 7.819 0.003 1 1327 126 126 ALA HA H 4.206 0.001 1 1328 126 126 ALA HB H 1.244 . 1 1329 126 126 ALA C C 177.328 . 1 1330 126 126 ALA CA C 52.238 0.006 1 1331 126 126 ALA CB C 19.250 0.001 1 1332 126 126 ALA N N 123.126 0.034 1 1333 127 127 LEU H H 7.976 0.003 1 1334 127 127 LEU HA H 4.182 0.003 1 1335 127 127 LEU HB2 H 1.428 . 2 1336 127 127 LEU HB3 H 1.370 0.003 2 1337 127 127 LEU HG H 1.474 0.002 1 1338 127 127 LEU HD1 H 0.815 0.002 2 1339 127 127 LEU HD2 H 0.739 0.003 2 1340 127 127 LEU C C 175.934 . 1 1341 127 127 LEU CA C 55.114 0.023 1 1342 127 127 LEU CB C 42.407 0.01 1 1343 127 127 LEU CG C 26.834 0.039 1 1344 127 127 LEU CD1 C 24.879 0.001 2 1345 127 127 LEU CD2 C 23.312 0.002 2 1346 127 127 LEU N N 121.274 0.028 1 1347 128 128 TYR H H 7.427 0.002 1 1348 128 128 TYR HA H 4.299 0.002 1 1349 128 128 TYR HB2 H 2.791 . 2 1350 128 128 TYR HB3 H 3.010 . 2 1351 128 128 TYR HD1 H 7.004 0.001 3 1352 128 128 TYR HD2 H 7.004 0.001 3 1353 128 128 TYR HE1 H 6.732 . 3 1354 128 128 TYR HE2 H 6.732 . 3 1355 128 128 TYR C C 180.191 . 1 1356 128 128 TYR CA C 58.725 . 1 1357 128 128 TYR CB C 39.395 0.016 1 1358 128 128 TYR CD1 C 133.226 . 3 1359 128 128 TYR CD2 C 133.226 . 3 1360 128 128 TYR CE1 C 117.888 . 3 1361 128 128 TYR CE2 C 117.888 . 3 1362 128 128 TYR N N 124.543 0.037 1 stop_ save_