data_18419 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; B2 domain of Neisseria meningitidis Pilus assembly protein PilQ ; _BMRB_accession_number 18419 _BMRB_flat_file_name bmr18419.str _Entry_type original _Submission_date 2012-04-24 _Accession_date 2012-04-24 _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" 689 "13C chemical shifts" 529 "15N chemical shifts" 124 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 'B2 domain of Neisseria meningitidis Pilus assembly protein PilQ' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NmPilQ_B2 $NmPilQ_B2 stop_ _System_molecular_weight 15181.3338 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NmPilQ_B2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NmPilQ_B2 _Molecular_mass 15181.3338 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; MGSSHHHHHHGLVPRGSHMA SMTGGQQMGRGSKQTNIDFR KDGKNAGIIELAALGFAGQP DISQQHDHIIVTLKNHTLPT TLQRSLDVADFKTPVQKVTL KRLNNDTQLIITTAGNWELV NKSAAPGYFTFQVLPKKQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 GLY 12 LEU 13 VAL 14 PRO 15 ARG 16 GLY 17 SER 18 HIS 19 MET 20 ALA 21 SER 22 MET 23 THR 24 GLY 25 GLY 26 GLN 27 GLN 28 MET 29 GLY 30 ARG 31 GLY 32 SER 33 LYS 34 GLN 35 THR 36 ASN 37 ILE 38 ASP 39 PHE 40 ARG 41 LYS 42 ASP 43 GLY 44 LYS 45 ASN 46 ALA 47 GLY 48 ILE 49 ILE 50 GLU 51 LEU 52 ALA 53 ALA 54 LEU 55 GLY 56 PHE 57 ALA 58 GLY 59 GLN 60 PRO 61 ASP 62 ILE 63 SER 64 GLN 65 GLN 66 HIS 67 ASP 68 HIS 69 ILE 70 ILE 71 VAL 72 THR 73 LEU 74 LYS 75 ASN 76 HIS 77 THR 78 LEU 79 PRO 80 THR 81 THR 82 LEU 83 GLN 84 ARG 85 SER 86 LEU 87 ASP 88 VAL 89 ALA 90 ASP 91 PHE 92 LYS 93 THR 94 PRO 95 VAL 96 GLN 97 LYS 98 VAL 99 THR 100 LEU 101 LYS 102 ARG 103 LEU 104 ASN 105 ASN 106 ASP 107 THR 108 GLN 109 LEU 110 ILE 111 ILE 112 THR 113 THR 114 ALA 115 GLY 116 ASN 117 TRP 118 GLU 119 LEU 120 VAL 121 ASN 122 LYS 123 SER 124 ALA 125 ALA 126 PRO 127 GLY 128 TYR 129 PHE 130 THR 131 PHE 132 GLN 133 VAL 134 LEU 135 PRO 136 LYS 137 LYS 138 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 4AQZ "B2 Domain Of Neisseria Meningitidis Pilus Assembly Protein Pilq" 100.00 138 100.00 100.00 1.89e-95 PDB 4AV2 "Single Particle Electron Microscopy Of Pilq Dodecameric Complexes From Neisseria Meningitidis" 75.36 745 100.00 100.00 7.60e-64 EMBL CAD91899 "secretin precursor [Neisseria meningitidis serogroup B]" 74.64 761 100.00 100.00 3.68e-63 EMBL CAX50762 "type IV pilus secretin PilQ [Neisseria meningitidis 8013]" 74.64 761 100.00 100.00 3.54e-63 EMBL CBA04080 "fimbrial assembly protein; pilus secretin [Neisseria meningitidis alpha14]" 74.64 761 100.00 100.00 3.54e-63 EMBL CBA04815 "fimbrial assembly protein [Neisseria meningitidis alpha153]" 74.64 761 100.00 100.00 3.54e-63 EMBL CBA09077 "fimbrial assembly protein [Neisseria meningitidis alpha275]" 74.64 687 100.00 100.00 2.87e-63 GB AAC43603 "PilQ [Neisseria gonorrhoeae]" 77.54 720 97.20 98.13 7.68e-64 GB AAC96097 "secretin precursor [Neisseria meningitidis H44/76]" 75.36 766 99.04 99.04 7.19e-63 GB AAW88855 "pilus assembly protein PilQ [Neisseria gonorrhoeae FA 1090]" 75.36 723 98.08 98.08 1.40e-62 GB AAY52170 "pilQ protein [Neisseria meningitidis MC58]" 75.36 769 100.00 100.00 7.61e-64 GB ACF28835 "PilQ [Neisseria gonorrhoeae NCCP11945]" 77.54 731 97.20 98.13 4.60e-64 PRF 2210365A "pilQ gene" 77.54 720 97.20 98.13 7.68e-64 REF NP_274809 "Tfp pilus assembly protein PilQ [Neisseria meningitidis MC58]" 75.36 769 100.00 100.00 7.61e-64 REF WP_002214524 "type IV pilus biogenesis and competence protein PilQ [Neisseria meningitidis]" 74.64 761 100.00 100.00 3.54e-63 REF WP_002221480 "type IV pilus biogenesis and competence protein PilQ [Neisseria meningitidis]" 74.64 769 100.00 100.00 3.79e-63 REF WP_002224059 "type IV pilus biogenesis and competence protein PilQ [Neisseria meningitidis]" 74.64 761 100.00 100.00 3.50e-63 REF WP_002225652 "type IV pilus biogenesis and competence protein PilQ [Neisseria meningitidis]" 75.36 769 100.00 100.00 7.61e-64 SP P35819 "RecName: Full=Type IV pilus biogenesis and competence protein PilQ; AltName: Full=Outer membrane protein Omc; Flags: Precursor" 77.54 720 97.20 98.13 7.68e-64 SP Q5FAD2 "RecName: Full=Type IV pilus biogenesis and competence protein PilQ; AltName: Full=Outer membrane protein Omc; Flags: Precursor" 75.36 723 98.08 98.08 1.40e-62 SP Q70M91 "RecName: Full=Type IV pilus biogenesis and competence protein PilQ; Flags: Precursor" 75.36 769 100.00 100.00 7.61e-64 SP Q9ZHF3 "RecName: Full=Type IV pilus biogenesis and competence protein PilQ; Flags: Precursor" 75.36 777 100.00 100.00 8.14e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NmPilQ_B2 'Neisseria meningitidis' 487 Bacteria . 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 $NmPilQ_B2 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE21) pET28a pET28a 'non-biological sequence residues 192-225. MGSSHHHHHHGLVPRGSHMASMTGGQQMGRGSK' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'B2 500uM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NmPilQ_B2 0.5 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.2 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address AutoDep . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN_analysis _Saveframe_category software _Name CCPN_analysis _Version 2.1.3 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CNS1.2 _Saveframe_category software _Name CNS1.2 _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure water refinement' 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 and structure refinement' stop_ _Details . save_ save_TALOSPLUS _Saveframe_category software _Name TALOSPLUS _Version any loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle calculation' stop_ _Details . save_ save_Topspin2.1 _Saveframe_category software _Name Topspin2.1 _Version any loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'spectra acquisition and processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_Bruker_Avance-600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_BRUKER_AVANCE-600_2 _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_nmrExpt_15 _Saveframe_category NMR_applied_experiment _Experiment_name nmrExpt _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4aqz/ebi/190412_2.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 NmPilQ_B2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 14 14 PRO HA H 4.303 0.002 1 2 14 14 PRO HB2 H 1.786 0.003 2 3 14 14 PRO HB3 H 2.181 0.003 2 4 14 14 PRO HG2 H 1.927 0.006 2 5 14 14 PRO HG3 H 1.868 0.008 2 6 14 14 PRO HD2 H 3.761 0.001 2 7 14 14 PRO HD3 H 3.552 0.001 2 8 14 14 PRO C C 176.826 0.001 1 9 14 14 PRO CA C 63.056 0.006 1 10 14 14 PRO CB C 31.986 0.001 1 11 14 14 PRO CG C 27.346 0.018 1 12 14 14 PRO CD C 51.024 0.001 1 13 15 15 ARG H H 8.414 0.002 1 14 15 15 ARG HA H 4.217 0.003 1 15 15 15 ARG HB2 H 1.751 0.008 2 16 15 15 ARG HB3 H 1.736 0.001 2 17 15 15 ARG C C 176.923 0.001 1 18 15 15 ARG CA C 56.324 0.003 1 19 15 15 ARG CB C 30.711 0.021 1 20 15 15 ARG N N 121.947 0.006 1 21 18 18 HIS HA H 4.522 0.001 1 22 18 18 HIS HB2 H 3.030 0.001 1 23 18 18 HIS C C 175.424 0.001 1 24 18 18 HIS CA C 56.585 0.001 1 25 18 18 HIS CB C 30.383 0.001 1 26 19 19 MET H H 8.121 0.002 1 27 19 19 MET HA H 4.314 0.004 1 28 19 19 MET HB2 H 1.841 0.003 2 29 19 19 MET HB3 H 1.959 0.002 2 30 19 19 MET HG2 H 2.398 0.002 2 31 19 19 MET HG3 H 2.318 0.002 2 32 19 19 MET C C 176.002 0.001 1 33 19 19 MET CA C 55.603 0.034 1 34 19 19 MET CB C 32.612 0.039 1 35 19 19 MET CG C 31.809 0.001 1 36 19 19 MET N N 121.306 0.008 1 37 20 20 ALA H H 8.222 0.002 1 38 20 20 ALA HA H 4.208 0.001 1 39 20 20 ALA HB H 1.311 0.001 1 40 20 20 ALA C C 177.716 0.001 1 41 20 20 ALA CA C 52.790 0.006 1 42 20 20 ALA CB C 19.061 0.007 1 43 20 20 ALA N N 124.837 0.008 1 44 21 21 SER H H 8.132 0.003 1 45 21 21 SER HA H 4.343 0.001 1 46 21 21 SER HB2 H 3.788 0.001 2 47 21 21 SER HB3 H 3.753 0.001 2 48 21 21 SER C C 174.799 0.001 1 49 21 21 SER CA C 58.422 0.006 1 50 21 21 SER CB C 63.734 0.006 1 51 21 21 SER N N 114.255 0.006 1 52 22 22 MET H H 8.302 0.002 1 53 22 22 MET HA H 4.503 0.006 1 54 22 22 MET HB2 H 1.952 0.006 2 55 22 22 MET HB3 H 2.053 0.003 2 56 22 22 MET HG2 H 2.523 0.008 2 57 22 22 MET HG3 H 2.449 0.008 2 58 22 22 MET C C 176.515 0.001 1 59 22 22 MET CA C 55.677 0.028 1 60 22 22 MET CB C 32.772 0.046 1 61 22 22 MET CG C 31.992 0.028 1 62 22 22 MET N N 122.096 0.057 1 63 23 23 THR H H 8.061 0.002 1 64 23 23 THR HA H 4.294 0.002 1 65 23 23 THR HB H 4.184 0.002 1 66 23 23 THR HG2 H 1.112 0.001 1 67 23 23 THR C C 175.170 0.001 1 68 23 23 THR CA C 61.888 0.009 1 69 23 23 THR CB C 69.814 0.035 1 70 23 23 THR CG2 C 21.506 0.016 1 71 23 23 THR N N 113.961 0.005 1 72 24 24 GLY H H 8.347 0.002 1 73 24 24 GLY HA2 H 3.913 0.001 2 74 24 24 GLY HA3 H 3.873 0.001 2 75 24 24 GLY C C 174.755 0.001 1 76 24 24 GLY CA C 45.483 0.002 1 77 24 24 GLY N N 111.118 0.005 1 78 25 25 GLY H H 8.243 0.002 1 79 25 25 GLY HA2 H 3.881 0.004 1 80 25 25 GLY HA3 H 3.881 0.001 1 81 25 25 GLY C C 177.674 0.001 1 82 25 25 GLY CA C 45.294 0.021 1 83 25 25 GLY N N 108.554 0.005 1 84 26 26 GLN H H 8.229 0.002 1 85 26 26 GLN HA H 4.227 0.003 1 86 26 26 GLN HB2 H 1.898 0.004 2 87 26 26 GLN HB3 H 2.017 0.002 2 88 26 26 GLN HG2 H 2.271 0.002 2 89 26 26 GLN HG3 H 2.275 0.001 2 90 26 26 GLN HE21 H 7.432 0.001 1 91 26 26 GLN HE22 H 6.768 0.001 1 92 26 26 GLN C C 176.102 0.001 1 93 26 26 GLN CA C 55.984 0.008 1 94 26 26 GLN CB C 29.259 0.036 1 95 26 26 GLN CG C 33.771 0.028 1 96 26 26 GLN N N 119.653 0.006 1 97 26 26 GLN NE2 N 112.359 0.003 1 98 27 27 GLN H H 8.423 0.002 1 99 27 27 GLN HA H 4.224 0.001 1 100 27 27 GLN HB2 H 2.019 0.001 2 101 27 27 GLN HB3 H 1.895 0.005 2 102 27 27 GLN C C 176.057 0.001 1 103 27 27 GLN CA C 55.942 0.001 1 104 27 27 GLN CB C 29.109 0.017 1 105 27 27 GLN N N 121.146 0.006 1 106 28 28 MET H H 8.341 0.002 1 107 28 28 MET HA H 4.385 0.004 1 108 28 28 MET HB2 H 2.008 0.001 2 109 28 28 MET HB3 H 1.925 0.001 2 110 28 28 MET HG2 H 2.518 0.001 2 111 28 28 MET HG3 H 2.448 0.008 2 112 28 28 MET C C 176.714 0.001 1 113 28 28 MET CA C 55.620 0.048 1 114 28 28 MET CB C 32.600 0.071 1 115 28 28 MET CG C 31.990 0.001 1 116 28 28 MET N N 121.296 0.009 1 117 29 29 GLY H H 8.385 0.002 1 118 29 29 GLY HA2 H 3.883 0.001 2 119 29 29 GLY HA3 H 3.881 0.001 2 120 29 29 GLY C C 174.267 0.001 1 121 29 29 GLY CA C 45.320 0.004 1 122 29 29 GLY N N 109.928 0.008 1 123 30 30 ARG H H 8.228 0.003 1 124 30 30 ARG HA H 4.248 0.001 1 125 30 30 ARG HB2 H 1.682 0.001 2 126 30 30 ARG HB3 H 1.791 0.001 2 127 30 30 ARG C C 176.991 0.001 1 128 30 30 ARG CA C 56.177 0.001 1 129 30 30 ARG CB C 30.474 0.019 1 130 30 30 ARG N N 120.695 0.012 1 131 31 31 GLY H H 8.467 0.002 1 132 31 31 GLY HA2 H 3.889 0.001 2 133 31 31 GLY HA3 H 3.886 0.001 2 134 31 31 GLY C C 174.178 0.001 1 135 31 31 GLY CA C 45.249 0.003 1 136 31 31 GLY N N 109.970 0.044 1 137 32 32 SER H H 8.098 0.002 1 138 32 32 SER HA H 4.325 0.001 1 139 32 32 SER HB2 H 3.750 0.001 2 140 32 32 SER HB3 H 3.751 0.001 2 141 32 32 SER C C 174.576 0.001 1 142 32 32 SER CA C 58.482 0.005 1 143 32 32 SER CB C 63.953 0.051 1 144 32 32 SER N N 115.563 0.004 1 145 33 33 LYS H H 8.326 0.004 1 146 33 33 LYS HA H 4.327 0.002 1 147 33 33 LYS HB2 H 1.616 0.001 2 148 33 33 LYS HB3 H 1.741 0.003 2 149 33 33 LYS HG2 H 1.306 0.001 2 150 33 33 LYS HG3 H 1.316 0.001 2 151 33 33 LYS C C 176.457 0.001 1 152 33 33 LYS CA C 55.843 0.011 1 153 33 33 LYS CB C 32.770 0.043 1 154 33 33 LYS CG C 24.973 0.001 1 155 33 33 LYS N N 122.420 0.038 1 156 34 34 GLN H H 8.221 0.002 1 157 34 34 GLN HA H 4.121 0.003 1 158 34 34 GLN HB2 H 1.908 0.004 2 159 34 34 GLN HB3 H 2.022 0.004 2 160 34 34 GLN HG2 H 2.291 0.001 2 161 34 34 GLN HG3 H 2.288 0.001 2 162 34 34 GLN C C 175.163 0.001 1 163 34 34 GLN CA C 56.934 0.031 1 164 34 34 GLN CB C 29.859 0.067 1 165 34 34 GLN CG C 33.758 0.032 1 166 34 34 GLN N N 120.705 0.012 1 167 35 35 THR H H 7.062 0.002 1 168 35 35 THR HA H 5.291 0.002 1 169 35 35 THR HB H 3.739 0.002 1 170 35 35 THR HG2 H 1.071 0.001 1 171 35 35 THR C C 173.251 0.001 1 172 35 35 THR CA C 61.811 0.077 1 173 35 35 THR CB C 70.260 0.028 1 174 35 35 THR CG2 C 22.161 0.001 1 175 35 35 THR N N 117.076 0.015 1 176 36 36 ASN H H 9.037 0.001 1 177 36 36 ASN HA H 4.953 0.001 1 178 36 36 ASN HB2 H 2.572 0.001 2 179 36 36 ASN HB3 H 2.718 0.001 2 180 36 36 ASN HD21 H 6.851 0.001 1 181 36 36 ASN HD22 H 7.571 0.001 1 182 36 36 ASN C C 173.092 0.001 1 183 36 36 ASN CA C 52.291 0.052 1 184 36 36 ASN CB C 43.080 0.034 1 185 36 36 ASN N N 123.306 0.024 1 186 36 36 ASN ND2 N 114.622 0.001 1 187 37 37 ILE H H 8.423 0.002 1 188 37 37 ILE HA H 5.606 0.002 1 189 37 37 ILE HB H 1.532 0.002 1 190 37 37 ILE HG12 H 1.465 0.001 2 191 37 37 ILE HG13 H 0.905 0.001 2 192 37 37 ILE HG2 H 0.856 0.003 1 193 37 37 ILE HD1 H 0.594 0.001 1 194 37 37 ILE C C 173.710 0.001 1 195 37 37 ILE CA C 58.474 0.022 1 196 37 37 ILE CB C 43.496 0.073 1 197 37 37 ILE CG1 C 25.577 0.005 1 198 37 37 ILE CG2 C 19.878 0.009 1 199 37 37 ILE CD1 C 15.082 0.009 1 200 37 37 ILE N N 114.406 0.009 1 201 38 38 ASP H H 8.372 0.002 1 202 38 38 ASP HA H 4.813 0.002 1 203 38 38 ASP HB2 H 2.484 0.001 2 204 38 38 ASP HB3 H 2.486 0.001 2 205 38 38 ASP C C 173.623 0.001 1 206 38 38 ASP CA C 53.160 0.008 1 207 38 38 ASP CB C 45.708 0.016 1 208 38 38 ASP N N 119.591 0.006 1 209 39 39 PHE H H 8.548 0.002 1 210 39 39 PHE HA H 5.574 0.002 1 211 39 39 PHE HB2 H 2.617 0.002 2 212 39 39 PHE HB3 H 2.492 0.001 2 213 39 39 PHE HD1 H 6.487 0.002 3 214 39 39 PHE HD2 H 6.470 0.001 3 215 39 39 PHE HE1 H 6.408 0.001 3 216 39 39 PHE HE2 H 6.408 0.001 3 217 39 39 PHE C C 173.421 0.001 1 218 39 39 PHE CA C 56.391 0.027 1 219 39 39 PHE CB C 43.565 0.018 1 220 39 39 PHE CD1 C 131.834 0.001 3 221 39 39 PHE CD2 C 131.834 0.001 3 222 39 39 PHE CE1 C 130.137 0.001 3 223 39 39 PHE CE2 C 130.148 0.004 3 224 39 39 PHE N N 121.347 0.014 1 225 40 40 ARG H H 8.004 0.002 1 226 40 40 ARG HA H 4.061 0.002 1 227 40 40 ARG HB2 H 1.556 0.001 2 228 40 40 ARG HB3 H 1.540 0.003 2 229 40 40 ARG HG2 H 1.224 0.003 2 230 40 40 ARG HG3 H 0.923 0.001 2 231 40 40 ARG HD2 H 2.933 0.002 2 232 40 40 ARG HD3 H 2.926 0.001 2 233 40 40 ARG C C 171.067 0.001 1 234 40 40 ARG CA C 53.923 0.019 1 235 40 40 ARG CB C 32.795 0.043 1 236 40 40 ARG CG C 26.672 0.031 1 237 40 40 ARG CD C 43.118 0.008 1 238 40 40 ARG N N 125.465 0.007 1 239 41 41 LYS H H 8.074 0.002 1 240 41 41 LYS HA H 5.271 0.003 1 241 41 41 LYS HB2 H 1.610 0.004 2 242 41 41 LYS HB3 H 1.592 0.001 2 243 41 41 LYS HG2 H 1.258 0.002 2 244 41 41 LYS HG3 H 1.588 0.01 2 245 41 41 LYS HD2 H 1.882 0.001 2 246 41 41 LYS HD3 H 1.877 0.001 2 247 41 41 LYS HE2 H 2.986 0.002 2 248 41 41 LYS HE3 H 3.142 0.001 2 249 41 41 LYS C C 176.160 0.001 1 250 41 41 LYS CA C 53.640 0.043 1 251 41 41 LYS CB C 36.172 0.05 1 252 41 41 LYS CG C 23.706 0.031 1 253 41 41 LYS CD C 30.095 0.014 1 254 41 41 LYS CE C 42.505 0.01 1 255 41 41 LYS N N 117.731 0.006 1 256 42 42 ASP H H 8.003 0.002 1 257 42 42 ASP HA H 4.857 0.002 1 258 42 42 ASP HB2 H 2.320 0.005 2 259 42 42 ASP HB3 H 2.951 0.001 2 260 42 42 ASP C C 177.971 0.001 1 261 42 42 ASP CA C 51.965 0.04 1 262 42 42 ASP CB C 43.144 0.032 1 263 42 42 ASP N N 123.964 0.009 1 264 43 43 GLY H H 8.368 0.006 1 265 43 43 GLY HA2 H 3.773 0.001 2 266 43 43 GLY HA3 H 3.763 0.001 2 267 43 43 GLY C C 174.969 0.001 1 268 43 43 GLY CA C 46.002 0.019 1 269 43 43 GLY N N 105.390 0.038 1 270 44 44 LYS H H 8.276 0.002 1 271 44 44 LYS HA H 4.354 0.008 1 272 44 44 LYS HB2 H 1.909 0.004 2 273 44 44 LYS HB3 H 1.794 0.007 2 274 44 44 LYS HG2 H 1.299 0.001 2 275 44 44 LYS HG3 H 1.303 0.001 2 276 44 44 LYS HD2 H 1.584 0.004 2 277 44 44 LYS HD3 H 1.600 0.001 2 278 44 44 LYS HE2 H 2.895 0.005 2 279 44 44 LYS HE3 H 2.886 0.001 2 280 44 44 LYS C C 176.177 0.001 1 281 44 44 LYS CA C 55.616 0.027 1 282 44 44 LYS CB C 31.703 0.042 1 283 44 44 LYS CG C 24.664 0.001 1 284 44 44 LYS CD C 29.064 0.001 1 285 44 44 LYS CE C 42.137 0.001 1 286 44 44 LYS N N 121.170 0.01 1 287 45 45 ASN H H 8.088 0.003 1 288 45 45 ASN HA H 4.055 0.001 1 289 45 45 ASN HB2 H 3.097 0.001 2 290 45 45 ASN HB3 H 3.165 0.002 2 291 45 45 ASN C C 172.665 0.001 1 292 45 45 ASN CA C 55.301 0.076 1 293 45 45 ASN CB C 36.916 0.022 1 294 45 45 ASN N N 112.639 0.008 1 295 46 46 ALA H H 8.304 0.002 1 296 46 46 ALA HA H 4.797 0.001 1 297 46 46 ALA HB H 1.275 0.001 1 298 46 46 ALA C C 177.885 0.001 1 299 46 46 ALA CA C 51.579 0.004 1 300 46 46 ALA CB C 20.303 0.002 1 301 46 46 ALA N N 117.477 0.01 1 302 47 47 GLY H H 8.565 0.002 1 303 47 47 GLY HA2 H 3.326 0.001 2 304 47 47 GLY HA3 H 4.387 0.001 2 305 47 47 GLY C C 171.308 0.001 1 306 47 47 GLY CA C 45.980 0.008 1 307 47 47 GLY N N 106.325 0.01 1 308 48 48 ILE H H 8.500 0.002 1 309 48 48 ILE HA H 4.656 0.001 1 310 48 48 ILE HB H 1.415 0.004 1 311 48 48 ILE HG12 H 1.079 0.001 2 312 48 48 ILE HG13 H 0.688 0.002 2 313 48 48 ILE HG2 H 0.468 0.002 1 314 48 48 ILE HD1 H 0.549 0.001 1 315 48 48 ILE C C 173.769 0.001 1 316 48 48 ILE CA C 59.983 0.04 1 317 48 48 ILE CB C 38.417 0.08 1 318 48 48 ILE CG1 C 27.600 0.012 1 319 48 48 ILE CG2 C 17.908 0.018 1 320 48 48 ILE CD1 C 13.001 0.005 1 321 48 48 ILE N N 125.679 0.016 1 322 49 49 ILE H H 9.080 0.003 1 323 49 49 ILE HA H 4.912 0.004 1 324 49 49 ILE HB H 2.082 0.004 1 325 49 49 ILE HG12 H 1.641 0.001 2 326 49 49 ILE HG13 H 1.364 0.001 2 327 49 49 ILE HG2 H 0.923 0.003 1 328 49 49 ILE HD1 H 1.017 0.001 1 329 49 49 ILE C C 175.084 0.001 1 330 49 49 ILE CA C 60.751 0.054 1 331 49 49 ILE CB C 40.483 0.07 1 332 49 49 ILE CG1 C 33.015 0.02 1 333 49 49 ILE CG2 C 21.249 0.033 1 334 49 49 ILE CD1 C 17.129 0.009 1 335 49 49 ILE N N 127.091 0.013 1 336 50 50 GLU H H 8.541 0.004 1 337 50 50 GLU HA H 5.189 0.009 1 338 50 50 GLU HB2 H 1.643 0.011 2 339 50 50 GLU HB3 H 1.940 0.001 2 340 50 50 GLU HG2 H 1.929 0.014 2 341 50 50 GLU HG3 H 1.873 0.001 2 342 50 50 GLU C C 175.046 0.001 1 343 50 50 GLU CA C 54.262 0.013 1 344 50 50 GLU CB C 30.860 0.017 1 345 50 50 GLU CG C 35.224 0.001 1 346 50 50 GLU N N 126.230 0.041 1 347 51 51 LEU H H 9.282 0.002 1 348 51 51 LEU HA H 5.173 0.007 1 349 51 51 LEU HB2 H 1.248 0.004 2 350 51 51 LEU HB3 H 2.164 0.003 2 351 51 51 LEU HG H 1.478 0.008 1 352 51 51 LEU HD1 H 0.722 0.005 2 353 51 51 LEU HD2 H 0.733 0.001 2 354 51 51 LEU C C 173.197 0.001 1 355 51 51 LEU CA C 53.420 0.071 1 356 51 51 LEU CB C 45.869 0.046 1 357 51 51 LEU CG C 27.842 0.025 1 358 51 51 LEU CD1 C 26.552 0.029 2 359 51 51 LEU CD2 C 23.638 0.001 2 360 51 51 LEU N N 127.264 0.012 1 361 52 52 ALA H H 8.824 0.002 1 362 52 52 ALA HA H 4.714 0.001 1 363 52 52 ALA HB H 1.106 0.001 1 364 52 52 ALA C C 174.837 0.001 1 365 52 52 ALA CA C 50.364 0.007 1 366 52 52 ALA CB C 20.428 0.008 1 367 52 52 ALA N N 131.603 0.009 1 368 53 53 ALA H H 9.226 0.001 1 369 53 53 ALA HA H 4.714 0.001 1 370 53 53 ALA HB H 0.598 0.001 1 371 53 53 ALA C C 174.860 0.001 1 372 53 53 ALA CA C 50.010 0.001 1 373 53 53 ALA CB C 18.304 0.003 1 374 53 53 ALA N N 129.649 0.006 1 375 54 54 LEU H H 7.769 0.002 1 376 54 54 LEU HA H 3.897 0.002 1 377 54 54 LEU HB2 H 1.471 0.002 2 378 54 54 LEU HB3 H 1.657 0.001 2 379 54 54 LEU HG H 1.561 0.001 1 380 54 54 LEU HD1 H 0.687 0.007 2 381 54 54 LEU HD2 H 0.806 0.002 2 382 54 54 LEU C C 178.806 0.001 1 383 54 54 LEU CA C 57.476 0.024 1 384 54 54 LEU CB C 40.676 0.05 1 385 54 54 LEU CG C 27.589 0.003 1 386 54 54 LEU CD1 C 23.565 0.04 2 387 54 54 LEU CD2 C 24.536 0.036 2 388 54 54 LEU N N 120.831 0.014 1 389 55 55 GLY H H 8.759 0.003 1 390 55 55 GLY HA2 H 3.638 0.001 2 391 55 55 GLY HA3 H 4.246 0.001 2 392 55 55 GLY C C 174.358 0.001 1 393 55 55 GLY CA C 44.981 0.014 1 394 55 55 GLY N N 110.867 0.018 1 395 56 56 PHE H H 8.108 0.001 1 396 56 56 PHE HA H 4.586 0.001 1 397 56 56 PHE HB2 H 2.451 0.001 2 398 56 56 PHE HB3 H 2.965 0.001 2 399 56 56 PHE HD1 H 7.207 0.001 3 400 56 56 PHE HD2 H 7.207 0.001 3 401 56 56 PHE HE1 H 7.034 0.001 3 402 56 56 PHE HE2 H 7.047 0.003 3 403 56 56 PHE C C 175.265 0.001 1 404 56 56 PHE CA C 58.386 0.027 1 405 56 56 PHE CB C 39.574 0.043 1 406 56 56 PHE CD1 C 132.218 0.001 3 407 56 56 PHE CD2 C 132.218 0.001 3 408 56 56 PHE CE1 C 131.992 0.001 3 409 56 56 PHE CE2 C 131.992 0.001 3 410 56 56 PHE N N 122.102 0.016 1 411 57 57 ALA H H 8.390 0.003 1 412 57 57 ALA HA H 4.341 0.001 1 413 57 57 ALA HB H 1.179 0.001 1 414 57 57 ALA C C 176.650 0.001 1 415 57 57 ALA CA C 51.429 0.003 1 416 57 57 ALA CB C 19.771 0.001 1 417 57 57 ALA N N 132.719 0.008 1 418 58 58 GLY H H 5.844 0.004 1 419 58 58 GLY HA2 H 3.339 0.003 2 420 58 58 GLY HA3 H 4.000 0.002 2 421 58 58 GLY C C 172.179 0.001 1 422 58 58 GLY CA C 44.182 0.025 1 423 58 58 GLY N N 105.437 0.018 1 424 59 59 GLN H H 8.325 0.002 1 425 59 59 GLN HA H 4.985 0.002 1 426 59 59 GLN HB2 H 1.841 0.003 2 427 59 59 GLN HB3 H 2.078 0.008 2 428 59 59 GLN HG2 H 2.386 0.001 2 429 59 59 GLN HG3 H 2.382 0.001 2 430 59 59 GLN HE21 H 7.581 0.001 1 431 59 59 GLN HE22 H 6.847 0.001 1 432 59 59 GLN C C 174.493 0.001 1 433 59 59 GLN CA C 51.921 0.003 1 434 59 59 GLN CB C 29.987 0.018 1 435 59 59 GLN CG C 33.223 0.078 1 436 59 59 GLN N N 117.994 0.008 1 437 59 59 GLN NE2 N 112.894 0.001 1 438 60 60 PRO HA H 4.342 0.002 1 439 60 60 PRO HB2 H 1.388 0.002 2 440 60 60 PRO HB3 H 1.372 0.001 2 441 60 60 PRO HG2 H 0.875 0.002 2 442 60 60 PRO HG3 H 1.391 0.006 2 443 60 60 PRO HD2 H 3.590 0.003 2 444 60 60 PRO HD3 H 3.419 0.001 2 445 60 60 PRO C C 174.933 0.001 1 446 60 60 PRO CA C 62.375 0.01 1 447 60 60 PRO CB C 32.117 0.049 1 448 60 60 PRO CG C 26.120 0.043 1 449 60 60 PRO CD C 50.912 0.007 1 450 61 61 ASP H H 8.496 0.002 1 451 61 61 ASP HA H 4.801 0.001 1 452 61 61 ASP HB2 H 2.635 0.001 2 453 61 61 ASP HB3 H 2.525 0.002 2 454 61 61 ASP C C 175.221 0.001 1 455 61 61 ASP CA C 53.899 0.001 1 456 61 61 ASP CB C 42.845 0.029 1 457 61 61 ASP N N 122.860 0.01 1 458 62 62 ILE H H 8.707 0.002 1 459 62 62 ILE HA H 4.544 0.006 1 460 62 62 ILE HB H 1.705 0.007 1 461 62 62 ILE HG12 H 0.734 0.007 2 462 62 62 ILE HG13 H 1.446 0.009 2 463 62 62 ILE HG2 H 0.601 0.004 1 464 62 62 ILE HD1 H 0.845 0.002 1 465 62 62 ILE C C 175.224 0.001 1 466 62 62 ILE CA C 61.169 0.07 1 467 62 62 ILE CB C 39.837 0.077 1 468 62 62 ILE CG1 C 27.862 0.025 1 469 62 62 ILE CG2 C 17.562 0.011 1 470 62 62 ILE CD1 C 13.967 0.017 1 471 62 62 ILE N N 125.357 0.009 1 472 63 63 SER H H 9.042 0.002 1 473 63 63 SER HA H 4.772 0.001 1 474 63 63 SER HB2 H 3.674 0.001 2 475 63 63 SER HB3 H 3.766 0.001 2 476 63 63 SER C C 173.419 0.001 1 477 63 63 SER CA C 56.202 0.022 1 478 63 63 SER CB C 64.712 0.033 1 479 63 63 SER N N 123.697 0.03 1 480 64 64 GLN H H 8.963 0.002 1 481 64 64 GLN HA H 4.699 0.008 1 482 64 64 GLN HB2 H 2.074 0.004 2 483 64 64 GLN HB3 H 2.245 0.003 2 484 64 64 GLN HG2 H 2.357 0.003 2 485 64 64 GLN HG3 H 2.083 0.001 2 486 64 64 GLN C C 174.532 0.001 1 487 64 64 GLN CA C 56.051 0.05 1 488 64 64 GLN CB C 30.647 0.015 1 489 64 64 GLN CG C 34.936 0.009 1 490 64 64 GLN N N 125.377 0.028 1 491 65 65 GLN H H 8.580 0.002 1 492 65 65 GLN HA H 4.588 0.002 1 493 65 65 GLN HB2 H 1.214 0.003 2 494 65 65 GLN HB3 H 1.209 0.001 2 495 65 65 GLN HG2 H 2.030 0.007 2 496 65 65 GLN HG3 H 2.126 0.008 2 497 65 65 GLN HE21 H 6.651 0.002 1 498 65 65 GLN HE22 H 7.104 0.001 1 499 65 65 GLN C C 175.851 0.001 1 500 65 65 GLN CA C 53.867 0.014 1 501 65 65 GLN CB C 30.038 0.05 1 502 65 65 GLN CG C 33.384 0.077 1 503 65 65 GLN N N 123.389 0.013 1 504 65 65 GLN NE2 N 111.851 0.002 1 505 66 66 HIS H H 8.634 0.006 1 506 66 66 HIS HA H 4.294 0.001 1 507 66 66 HIS HB2 H 3.127 0.001 2 508 66 66 HIS HB3 H 3.190 0.001 2 509 66 66 HIS HD2 H 7.095 0.001 1 510 66 66 HIS C C 175.907 0.001 1 511 66 66 HIS CA C 59.633 0.004 1 512 66 66 HIS CB C 29.341 0.001 1 513 66 66 HIS CD2 C 119.742 0.001 1 514 66 66 HIS N N 118.425 0.035 1 515 67 67 ASP H H 8.042 0.002 1 516 67 67 ASP HA H 4.740 0.001 1 517 67 67 ASP HB2 H 2.527 0.001 2 518 67 67 ASP HB3 H 2.983 0.001 2 519 67 67 ASP C C 175.860 0.001 1 520 67 67 ASP CA C 52.744 0.001 1 521 67 67 ASP CB C 40.571 0.001 1 522 67 67 ASP N N 116.196 0.011 1 523 68 68 HIS H H 7.250 0.002 1 524 68 68 HIS HA H 5.240 0.001 1 525 68 68 HIS HB2 H 3.257 0.001 2 526 68 68 HIS HB3 H 2.614 0.001 2 527 68 68 HIS HD2 H 6.476 0.001 1 528 68 68 HIS C C 172.102 0.001 1 529 68 68 HIS CA C 55.860 0.001 1 530 68 68 HIS CB C 31.034 0.005 1 531 68 68 HIS CD2 C 124.221 0.001 1 532 68 68 HIS N N 112.447 0.012 1 533 69 69 ILE H H 8.916 0.002 1 534 69 69 ILE HA H 4.476 0.002 1 535 69 69 ILE HB H 1.298 0.001 1 536 69 69 ILE HG12 H 0.655 0.001 2 537 69 69 ILE HG13 H 1.129 0.001 2 538 69 69 ILE HG2 H 0.502 0.001 1 539 69 69 ILE HD1 H -0.011 0.001 1 540 69 69 ILE C C 174.519 0.001 1 541 69 69 ILE CA C 60.305 0.025 1 542 69 69 ILE CB C 41.811 0.079 1 543 69 69 ILE CG1 C 28.720 0.01 1 544 69 69 ILE CG2 C 18.457 0.008 1 545 69 69 ILE CD1 C 15.605 0.025 1 546 69 69 ILE N N 120.356 0.012 1 547 70 70 ILE H H 8.896 0.002 1 548 70 70 ILE HA H 4.652 0.004 1 549 70 70 ILE HB H 1.682 0.006 1 550 70 70 ILE HG12 H 0.911 0.002 2 551 70 70 ILE HG13 H 1.424 0.003 2 552 70 70 ILE HG2 H 0.610 0.007 1 553 70 70 ILE HD1 H 0.725 0.001 1 554 70 70 ILE C C 175.142 0.001 1 555 70 70 ILE CA C 60.468 0.033 1 556 70 70 ILE CB C 39.757 0.038 1 557 70 70 ILE CG1 C 28.022 0.001 1 558 70 70 ILE CG2 C 17.827 0.001 1 559 70 70 ILE CD1 C 13.611 0.007 1 560 70 70 ILE N N 125.451 0.007 1 561 71 71 VAL H H 9.410 0.002 1 562 71 71 VAL HA H 4.694 0.002 1 563 71 71 VAL HB H 1.806 0.002 1 564 71 71 VAL HG1 H 0.048 0.001 2 565 71 71 VAL HG2 H 0.375 0.001 2 566 71 71 VAL C C 174.854 0.001 1 567 71 71 VAL CA C 60.430 0.045 1 568 71 71 VAL CB C 32.796 0.074 1 569 71 71 VAL CG1 C 19.382 0.006 2 570 71 71 VAL CG2 C 20.821 0.007 2 571 71 71 VAL N N 131.698 0.006 1 572 72 72 THR H H 9.226 0.002 1 573 72 72 THR HA H 4.866 0.002 1 574 72 72 THR HB H 3.884 0.002 1 575 72 72 THR HG2 H 0.969 0.001 1 576 72 72 THR C C 173.416 0.001 1 577 72 72 THR CA C 62.213 0.028 1 578 72 72 THR CB C 70.065 0.038 1 579 72 72 THR CG2 C 21.516 0.001 1 580 72 72 THR N N 123.180 0.006 1 581 73 73 LEU H H 9.148 0.003 1 582 73 73 LEU HA H 4.113 0.004 1 583 73 73 LEU HB2 H 1.347 0.003 2 584 73 73 LEU HB3 H 0.104 0.005 2 585 73 73 LEU HG H 0.580 0.001 1 586 73 73 LEU HD1 H -0.345 0.001 2 587 73 73 LEU HD2 H 0.061 0.001 2 588 73 73 LEU C C 174.995 0.001 1 589 73 73 LEU CA C 53.236 0.033 1 590 73 73 LEU CB C 39.782 0.047 1 591 73 73 LEU CG C 27.142 0.075 1 592 73 73 LEU CD1 C 23.610 0.003 2 593 73 73 LEU CD2 C 24.635 0.029 2 594 73 73 LEU N N 128.786 0.011 1 595 74 74 LYS H H 8.622 0.002 1 596 74 74 LYS HA H 4.102 0.003 1 597 74 74 LYS HB2 H 1.663 0.004 2 598 74 74 LYS HB3 H 1.741 0.013 2 599 74 74 LYS HG2 H 1.468 0.001 2 600 74 74 LYS HG3 H 1.331 0.001 2 601 74 74 LYS HD2 H 1.614 0.001 2 602 74 74 LYS HD3 H 1.616 0.001 2 603 74 74 LYS HE2 H 2.915 0.001 2 604 74 74 LYS HE3 H 2.908 0.001 2 605 74 74 LYS C C 177.694 0.001 1 606 74 74 LYS CA C 56.288 0.033 1 607 74 74 LYS CB C 31.746 0.041 1 608 74 74 LYS CG C 24.956 0.009 1 609 74 74 LYS CD C 28.522 0.001 1 610 74 74 LYS CE C 41.640 0.001 1 611 74 74 LYS N N 125.533 0.005 1 612 75 75 ASN H H 9.798 0.002 1 613 75 75 ASN HA H 4.442 0.001 1 614 75 75 ASN HB2 H 2.888 0.001 2 615 75 75 ASN HB3 H 3.028 0.001 2 616 75 75 ASN C C 173.861 0.001 1 617 75 75 ASN CA C 54.831 0.002 1 618 75 75 ASN CB C 36.848 0.017 1 619 75 75 ASN N N 119.737 0.013 1 620 76 76 HIS H H 7.534 0.002 1 621 76 76 HIS HA H 4.681 0.001 1 622 76 76 HIS HB2 H 2.465 0.001 2 623 76 76 HIS HB3 H 2.816 0.001 2 624 76 76 HIS HE1 H 7.487 0.001 1 625 76 76 HIS C C 173.563 0.001 1 626 76 76 HIS CA C 55.904 0.002 1 627 76 76 HIS CB C 32.790 0.001 1 628 76 76 HIS CE1 C 138.526 0.001 1 629 76 76 HIS N N 120.512 0.022 1 630 77 77 THR H H 7.894 0.002 1 631 77 77 THR HA H 3.933 0.002 1 632 77 77 THR HB H 3.659 0.002 1 633 77 77 THR HG2 H 0.938 0.001 1 634 77 77 THR C C 173.183 0.001 1 635 77 77 THR CA C 62.646 0.073 1 636 77 77 THR CB C 69.103 0.04 1 637 77 77 THR CG2 C 21.964 0.016 1 638 77 77 THR N N 123.514 0.007 1 639 78 78 LEU H H 8.463 0.003 1 640 78 78 LEU HA H 4.619 0.004 1 641 78 78 LEU HB2 H 1.584 0.006 2 642 78 78 LEU HB3 H 1.806 0.006 2 643 78 78 LEU HG H 1.525 0.002 1 644 78 78 LEU HD1 H 0.527 0.001 2 645 78 78 LEU HD2 H 0.825 0.002 2 646 78 78 LEU C C 174.267 0.001 1 647 78 78 LEU CA C 51.090 0.029 1 648 78 78 LEU CB C 43.531 0.016 1 649 78 78 LEU CG C 25.574 0.021 1 650 78 78 LEU CD1 C 27.013 0.012 2 651 78 78 LEU CD2 C 25.198 0.026 2 652 78 78 LEU N N 130.107 0.007 1 653 79 79 PRO HA H 4.410 0.002 1 654 79 79 PRO HB2 H 2.351 0.003 2 655 79 79 PRO HB3 H 1.709 0.006 2 656 79 79 PRO HG2 H 1.890 0.001 2 657 79 79 PRO HG3 H 1.972 0.001 2 658 79 79 PRO HD2 H 3.821 0.003 2 659 79 79 PRO HD3 H 3.503 0.002 2 660 79 79 PRO C C 178.327 0.001 1 661 79 79 PRO CA C 62.720 0.003 1 662 79 79 PRO CB C 32.141 0.003 1 663 79 79 PRO CG C 27.674 0.068 1 664 79 79 PRO CD C 51.337 0.05 1 665 80 80 THR H H 8.761 0.003 1 666 80 80 THR HA H 3.711 0.001 1 667 80 80 THR HB H 4.130 0.003 1 668 80 80 THR HG2 H 1.233 0.002 1 669 80 80 THR C C 177.086 0.001 1 670 80 80 THR CA C 65.837 0.042 1 671 80 80 THR CB C 68.479 0.019 1 672 80 80 THR CG2 C 22.236 0.037 1 673 80 80 THR N N 117.436 0.013 1 674 81 81 THR H H 7.488 0.003 1 675 81 81 THR HA H 4.150 0.003 1 676 81 81 THR HB H 4.324 0.001 1 677 81 81 THR HG2 H 1.225 0.001 1 678 81 81 THR C C 175.285 0.001 1 679 81 81 THR CA C 62.992 0.012 1 680 81 81 THR CB C 68.733 0.023 1 681 81 81 THR CG2 C 22.520 0.001 1 682 81 81 THR N N 108.984 0.035 1 683 82 82 LEU H H 7.661 0.002 1 684 82 82 LEU HA H 4.486 0.001 1 685 82 82 LEU HB2 H 1.588 0.007 2 686 82 82 LEU HB3 H 1.675 0.012 2 687 82 82 LEU HG H 1.576 0.004 1 688 82 82 LEU HD1 H 0.883 0.003 2 689 82 82 LEU HD2 H 0.991 0.001 2 690 82 82 LEU C C 176.627 0.001 1 691 82 82 LEU CA C 54.384 0.055 1 692 82 82 LEU CB C 41.756 0.046 1 693 82 82 LEU CG C 27.525 0.001 1 694 82 82 LEU CD1 C 22.886 0.009 2 695 82 82 LEU CD2 C 25.717 0.02 2 696 82 82 LEU N N 119.928 0.014 1 697 83 83 GLN H H 7.045 0.002 1 698 83 83 GLN HA H 3.996 0.012 1 699 83 83 GLN HB2 H 2.062 0.006 2 700 83 83 GLN HB3 H 2.347 0.005 2 701 83 83 GLN HG2 H 2.720 0.011 2 702 83 83 GLN HG3 H 2.059 0.001 2 703 83 83 GLN C C 175.815 0.001 1 704 83 83 GLN CA C 57.559 0.03 1 705 83 83 GLN CB C 30.398 0.042 1 706 83 83 GLN CG C 36.862 0.057 1 707 83 83 GLN N N 117.168 0.014 1 708 84 84 ARG H H 8.279 0.003 1 709 84 84 ARG HA H 4.713 0.01 1 710 84 84 ARG HB2 H 1.658 0.005 2 711 84 84 ARG HB3 H 1.737 0.007 2 712 84 84 ARG HG2 H 1.562 0.005 2 713 84 84 ARG HG3 H 1.513 0.011 2 714 84 84 ARG HD2 H 3.192 0.001 2 715 84 84 ARG HD3 H 3.183 0.001 2 716 84 84 ARG C C 174.265 0.001 1 717 84 84 ARG CA C 55.086 0.049 1 718 84 84 ARG CB C 34.561 0.054 1 719 84 84 ARG CG C 26.179 0.001 1 720 84 84 ARG CD C 43.440 0.001 1 721 84 84 ARG N N 120.275 0.024 1 722 85 85 SER H H 8.580 0.003 1 723 85 85 SER HA H 5.198 0.002 1 724 85 85 SER HB2 H 3.601 0.003 2 725 85 85 SER HB3 H 3.599 0.001 2 726 85 85 SER C C 172.901 0.001 1 727 85 85 SER CA C 57.336 0.071 1 728 85 85 SER CB C 64.960 0.025 1 729 85 85 SER N N 116.691 0.011 1 730 86 86 LEU H H 9.315 0.004 1 731 86 86 LEU HA H 4.592 0.005 1 732 86 86 LEU HB2 H 1.277 0.004 2 733 86 86 LEU HB3 H 1.391 0.003 2 734 86 86 LEU HG H 1.399 0.001 1 735 86 86 LEU HD1 H 0.755 0.002 2 736 86 86 LEU HD2 H 0.690 0.001 2 737 86 86 LEU C C 174.928 0.001 1 738 86 86 LEU CA C 53.739 0.037 1 739 86 86 LEU CB C 44.552 0.033 1 740 86 86 LEU CG C 27.036 0.001 1 741 86 86 LEU CD1 C 23.514 0.034 2 742 86 86 LEU CD2 C 24.658 0.035 2 743 86 86 LEU N N 125.776 0.018 1 744 87 87 ASP H H 8.703 0.002 1 745 87 87 ASP HA H 4.714 0.003 1 746 87 87 ASP HB2 H 2.413 0.002 2 747 87 87 ASP HB3 H 2.842 0.003 2 748 87 87 ASP C C 176.735 0.001 1 749 87 87 ASP CA C 53.933 0.064 1 750 87 87 ASP CB C 40.981 0.003 1 751 87 87 ASP N N 125.346 0.01 1 752 88 88 VAL H H 7.362 0.003 1 753 88 88 VAL HA H 4.657 0.007 1 754 88 88 VAL HB H 1.628 0.001 1 755 88 88 VAL HG1 H -0.580 0.001 2 756 88 88 VAL HG2 H 0.070 0.001 2 757 88 88 VAL C C 177.352 0.001 1 758 88 88 VAL CA C 59.325 0.023 1 759 88 88 VAL CB C 31.475 0.034 1 760 88 88 VAL CG1 C 18.215 0.003 2 761 88 88 VAL CG2 C 21.200 0.002 2 762 88 88 VAL N N 114.464 0.013 1 763 89 89 ALA H H 8.091 0.002 1 764 89 89 ALA HA H 4.097 0.001 1 765 89 89 ALA HB H 1.446 0.001 1 766 89 89 ALA C C 180.040 0.001 1 767 89 89 ALA CA C 55.875 0.006 1 768 89 89 ALA CB C 19.034 0.02 1 769 89 89 ALA N N 130.214 0.006 1 770 90 90 ASP H H 8.974 0.002 1 771 90 90 ASP HA H 4.343 0.001 1 772 90 90 ASP HB2 H 2.452 0.001 2 773 90 90 ASP HB3 H 2.440 0.001 2 774 90 90 ASP C C 175.071 0.001 1 775 90 90 ASP CA C 56.023 0.034 1 776 90 90 ASP CB C 39.504 0.034 1 777 90 90 ASP N N 116.551 0.004 1 778 91 91 PHE H H 7.934 0.002 1 779 91 91 PHE HA H 4.396 0.001 1 780 91 91 PHE HB2 H 3.155 0.001 2 781 91 91 PHE HB3 H 3.265 0.001 2 782 91 91 PHE HD1 H 7.345 0.001 3 783 91 91 PHE HD2 H 7.345 0.001 3 784 91 91 PHE HE1 H 7.473 0.001 3 785 91 91 PHE HE2 H 7.473 0.001 3 786 91 91 PHE C C 175.522 0.001 1 787 91 91 PHE CA C 60.195 0.009 1 788 91 91 PHE CB C 39.041 0.08 1 789 91 91 PHE CD1 C 131.700 0.001 3 790 91 91 PHE CD2 C 131.750 0.001 3 791 91 91 PHE CE1 C 131.929 0.001 3 792 91 91 PHE CE2 C 131.929 0.001 3 793 91 91 PHE N N 116.640 0.008 1 794 92 92 LYS H H 8.187 0.002 1 795 92 92 LYS HA H 4.038 0.004 1 796 92 92 LYS HB2 H 1.918 0.002 2 797 92 92 LYS HB3 H 2.090 0.003 2 798 92 92 LYS HG2 H 1.282 0.011 2 799 92 92 LYS HG3 H 1.360 0.005 2 800 92 92 LYS HD2 H 1.654 0.001 2 801 92 92 LYS HD3 H 1.542 0.014 2 802 92 92 LYS HE2 H 2.936 0.001 2 803 92 92 LYS HE3 H 2.927 0.001 2 804 92 92 LYS C C 175.521 0.001 1 805 92 92 LYS CA C 57.538 0.018 1 806 92 92 LYS CB C 28.188 0.025 1 807 92 92 LYS CG C 24.374 0.009 1 808 92 92 LYS CD C 28.537 0.025 1 809 92 92 LYS CE C 42.233 0.001 1 810 92 92 LYS N N 111.504 0.006 1 811 93 93 THR H H 8.550 0.002 1 812 93 93 THR HA H 5.262 0.002 1 813 93 93 THR HB H 4.700 0.001 1 814 93 93 THR HG2 H 1.001 0.002 1 815 93 93 THR C C 173.571 0.001 1 816 93 93 THR CA C 60.408 0.018 1 817 93 93 THR CB C 70.007 0.001 1 818 93 93 THR CG2 C 22.966 0.001 1 819 93 93 THR N N 112.328 0.014 1 820 94 94 PRO HA H 4.402 0.01 1 821 94 94 PRO HB2 H 1.301 0.001 2 822 94 94 PRO HB3 H 2.603 0.004 2 823 94 94 PRO HG2 H 2.146 0.008 2 824 94 94 PRO HG3 H 1.737 0.011 2 825 94 94 PRO HD2 H 3.599 0.009 2 826 94 94 PRO HD3 H 3.584 0.001 2 827 94 94 PRO C C 178.044 0.001 1 828 94 94 PRO CA C 64.739 0.049 1 829 94 94 PRO CB C 32.707 0.053 1 830 94 94 PRO CG C 28.456 0.07 1 831 94 94 PRO CD C 50.861 0.009 1 832 95 95 VAL H H 7.679 0.002 1 833 95 95 VAL HA H 3.450 0.001 1 834 95 95 VAL HB H 1.598 0.001 1 835 95 95 VAL HG1 H 0.415 0.001 2 836 95 95 VAL HG2 H 0.703 0.001 2 837 95 95 VAL C C 174.274 0.001 1 838 95 95 VAL CA C 63.164 0.019 1 839 95 95 VAL CB C 31.310 0.057 1 840 95 95 VAL CG1 C 22.749 0.001 2 841 95 95 VAL CG2 C 22.463 0.008 2 842 95 95 VAL N N 113.805 0.014 1 843 96 96 GLN H H 9.047 0.004 1 844 96 96 GLN HA H 4.071 0.004 1 845 96 96 GLN HB2 H 1.684 0.003 2 846 96 96 GLN HB3 H 2.028 0.002 2 847 96 96 GLN HG2 H 2.066 0.006 2 848 96 96 GLN HG3 H 1.937 0.004 2 849 96 96 GLN C C 174.936 0.001 1 850 96 96 GLN CA C 55.460 0.04 1 851 96 96 GLN CB C 29.876 0.04 1 852 96 96 GLN CG C 33.706 0.046 1 853 96 96 GLN N N 124.788 0.011 1 854 97 97 LYS H H 7.333 0.002 1 855 97 97 LYS HA H 4.946 0.001 1 856 97 97 LYS HB2 H 1.557 0.004 2 857 97 97 LYS HB3 H 1.554 0.001 2 858 97 97 LYS HG2 H 1.185 0.005 2 859 97 97 LYS HG3 H 1.191 0.001 2 860 97 97 LYS HD2 H 1.419 0.001 2 861 97 97 LYS HD3 H 1.396 0.001 2 862 97 97 LYS HE2 H 2.735 0.001 2 863 97 97 LYS HE3 H 2.742 0.001 2 864 97 97 LYS C C 173.814 0.001 1 865 97 97 LYS CA C 54.909 0.048 1 866 97 97 LYS CB C 36.669 0.028 1 867 97 97 LYS CG C 24.967 0.001 1 868 97 97 LYS CD C 29.436 0.001 1 869 97 97 LYS CE C 41.913 0.001 1 870 97 97 LYS N N 118.723 0.008 1 871 98 98 VAL H H 8.470 0.002 1 872 98 98 VAL HA H 4.685 0.005 1 873 98 98 VAL HB H 1.738 0.002 1 874 98 98 VAL HG1 H 0.617 0.001 2 875 98 98 VAL HG2 H 0.718 0.001 2 876 98 98 VAL C C 174.450 0.001 1 877 98 98 VAL CA C 60.869 0.034 1 878 98 98 VAL CB C 34.758 0.042 1 879 98 98 VAL CG1 C 21.741 0.009 2 880 98 98 VAL CG2 C 23.204 0.012 2 881 98 98 VAL N N 121.923 0.008 1 882 99 99 THR H H 9.005 0.003 1 883 99 99 THR HA H 4.927 0.005 1 884 99 99 THR HB H 3.828 0.003 1 885 99 99 THR HG2 H 1.061 0.001 1 886 99 99 THR C C 171.657 0.001 1 887 99 99 THR CA C 61.483 0.051 1 888 99 99 THR CB C 71.800 0.047 1 889 99 99 THR CG2 C 21.697 0.062 1 890 99 99 THR N N 122.218 0.013 1 891 100 100 LEU H H 9.044 0.002 1 892 100 100 LEU HA H 5.111 0.005 1 893 100 100 LEU HB2 H 1.853 0.005 2 894 100 100 LEU HB3 H 1.102 0.009 2 895 100 100 LEU HG H 1.332 0.002 1 896 100 100 LEU HD1 H 0.638 0.003 2 897 100 100 LEU HD2 H 0.739 0.001 2 898 100 100 LEU C C 174.754 0.001 1 899 100 100 LEU CA C 53.591 0.015 1 900 100 100 LEU CB C 45.478 0.048 1 901 100 100 LEU CG C 27.014 0.001 1 902 100 100 LEU CD1 C 24.021 0.029 2 903 100 100 LEU CD2 C 25.974 0.029 2 904 100 100 LEU N N 129.073 0.013 1 905 101 101 LYS H H 9.429 0.001 1 906 101 101 LYS HA H 4.782 0.001 1 907 101 101 LYS HB2 H 1.599 0.001 1 908 101 101 LYS HB3 H 1.599 0.001 1 909 101 101 LYS HG2 H 1.241 0.001 2 910 101 101 LYS HG3 H 1.235 0.001 2 911 101 101 LYS HE2 H 2.813 0.001 2 912 101 101 LYS HE3 H 2.800 0.001 2 913 101 101 LYS C C 173.602 0.001 1 914 101 101 LYS CA C 54.661 0.001 1 915 101 101 LYS CB C 37.090 0.019 1 916 101 101 LYS CG C 24.311 0.001 1 917 101 101 LYS CE C 41.911 0.001 1 918 101 101 LYS N N 125.660 0.016 1 919 102 102 ARG H H 8.463 0.002 1 920 102 102 ARG HA H 4.388 0.001 1 921 102 102 ARG HB2 H 1.620 0.003 2 922 102 102 ARG HB3 H 1.612 0.001 2 923 102 102 ARG HG2 H 1.878 0.003 2 924 102 102 ARG HG3 H 1.516 0.007 2 925 102 102 ARG HD2 H 3.292 0.001 2 926 102 102 ARG HD3 H 3.029 0.005 2 927 102 102 ARG C C 175.188 0.001 1 928 102 102 ARG CA C 55.407 0.031 1 929 102 102 ARG CB C 31.564 0.053 1 930 102 102 ARG CG C 27.524 0.058 1 931 102 102 ARG CD C 44.142 0.034 1 932 102 102 ARG N N 123.569 0.004 1 933 103 103 LEU H H 8.003 0.002 1 934 103 103 LEU HA H 4.444 0.003 1 935 103 103 LEU HB2 H 0.905 0.002 2 936 103 103 LEU HB3 H 1.535 0.003 2 937 103 103 LEU HG H 1.361 0.003 1 938 103 103 LEU HD1 H 0.728 0.005 2 939 103 103 LEU HD2 H 0.730 0.001 2 940 103 103 LEU C C 174.738 0.001 1 941 103 103 LEU CA C 53.972 0.04 1 942 103 103 LEU CB C 43.196 0.05 1 943 103 103 LEU CG C 27.286 0.001 1 944 103 103 LEU CD1 C 25.485 0.04 2 945 103 103 LEU CD2 C 25.539 0.001 2 946 103 103 LEU N N 128.848 0.01 1 947 104 104 ASN H H 9.107 0.002 1 948 104 104 ASN HA H 4.021 0.001 1 949 104 104 ASN HB2 H 2.739 0.001 2 950 104 104 ASN HB3 H 3.083 0.001 2 951 104 104 ASN C C 174.346 0.001 1 952 104 104 ASN CA C 55.886 0.006 1 953 104 104 ASN CB C 36.643 0.026 1 954 104 104 ASN N N 123.702 0.015 1 955 105 105 ASN H H 8.380 0.004 1 956 105 105 ASN HA H 4.816 0.001 1 957 105 105 ASN HB2 H 2.941 0.001 2 958 105 105 ASN HB3 H 2.567 0.001 2 959 105 105 ASN C C 172.470 0.001 1 960 105 105 ASN CA C 53.673 0.013 1 961 105 105 ASN CB C 38.787 0.03 1 962 105 105 ASN N N 122.232 0.014 1 963 106 106 ASP H H 8.250 0.002 1 964 106 106 ASP HA H 5.055 0.001 1 965 106 106 ASP HB2 H 2.409 0.001 2 966 106 106 ASP HB3 H 2.764 0.001 2 967 106 106 ASP C C 176.793 0.001 1 968 106 106 ASP CA C 53.131 0.036 1 969 106 106 ASP CB C 43.517 0.022 1 970 106 106 ASP N N 116.842 0.011 1 971 107 107 THR H H 8.116 0.003 1 972 107 107 THR HA H 4.611 0.003 1 973 107 107 THR HB H 3.838 0.002 1 974 107 107 THR HG2 H 0.917 0.011 1 975 107 107 THR C C 172.698 0.001 1 976 107 107 THR CA C 63.332 0.013 1 977 107 107 THR CB C 70.985 0.052 1 978 107 107 THR CG2 C 22.135 0.001 1 979 107 107 THR N N 118.706 0.009 1 980 108 108 GLN H H 9.143 0.002 1 981 108 108 GLN HA H 5.200 0.001 1 982 108 108 GLN HB2 H 1.629 0.002 2 983 108 108 GLN HB3 H 1.603 0.001 2 984 108 108 GLN HG2 H 1.942 0.001 2 985 108 108 GLN HG3 H 1.866 0.001 2 986 108 108 GLN C C 172.748 0.001 1 987 108 108 GLN CA C 54.148 0.034 1 988 108 108 GLN CB C 33.418 0.037 1 989 108 108 GLN CG C 35.164 0.008 1 990 108 108 GLN N N 125.236 0.025 1 991 109 109 LEU H H 9.355 0.002 1 992 109 109 LEU HA H 5.332 0.003 1 993 109 109 LEU HB2 H 0.877 0.006 2 994 109 109 LEU HB3 H 1.571 0.003 2 995 109 109 LEU HG H 1.130 0.004 1 996 109 109 LEU HD1 H 0.483 0.004 2 997 109 109 LEU HD2 H 0.663 0.001 2 998 109 109 LEU C C 174.278 0.001 1 999 109 109 LEU CA C 52.607 0.05 1 1000 109 109 LEU CB C 44.763 0.067 1 1001 109 109 LEU CG C 27.622 0.003 1 1002 109 109 LEU CD1 C 27.404 0.02 2 1003 109 109 LEU CD2 C 25.277 0.006 2 1004 109 109 LEU N N 127.833 0.014 1 1005 110 110 ILE H H 9.296 0.003 1 1006 110 110 ILE HA H 4.732 0.002 1 1007 110 110 ILE HB H 1.597 0.003 1 1008 110 110 ILE HG12 H 1.290 0.001 2 1009 110 110 ILE HG13 H 0.865 0.002 2 1010 110 110 ILE HG2 H 0.658 0.002 1 1011 110 110 ILE HD1 H 0.660 0.002 1 1012 110 110 ILE C C 175.798 0.001 1 1013 110 110 ILE CA C 60.499 0.046 1 1014 110 110 ILE CB C 39.660 0.052 1 1015 110 110 ILE CG1 C 28.146 0.001 1 1016 110 110 ILE CG2 C 17.862 0.018 1 1017 110 110 ILE CD1 C 14.143 0.005 1 1018 110 110 ILE N N 125.902 0.01 1 1019 111 111 ILE H H 9.231 0.003 1 1020 111 111 ILE HA H 4.548 0.005 1 1021 111 111 ILE HB H 1.645 0.001 1 1022 111 111 ILE HG12 H 0.611 0.002 2 1023 111 111 ILE HG13 H 1.333 0.001 2 1024 111 111 ILE HG2 H 0.540 0.001 1 1025 111 111 ILE HD1 H 0.343 0.001 1 1026 111 111 ILE C C 175.362 0.001 1 1027 111 111 ILE CA C 59.638 0.038 1 1028 111 111 ILE CB C 40.340 0.031 1 1029 111 111 ILE CG1 C 27.406 0.004 1 1030 111 111 ILE CG2 C 18.997 0.008 1 1031 111 111 ILE CD1 C 13.109 0.007 1 1032 111 111 ILE N N 130.947 0.007 1 1033 112 112 THR H H 9.032 0.002 1 1034 112 112 THR HA H 4.688 0.003 1 1035 112 112 THR HB H 4.149 0.003 1 1036 112 112 THR HG2 H 1.047 0.001 1 1037 112 112 THR C C 175.067 0.001 1 1038 112 112 THR CA C 61.634 0.038 1 1039 112 112 THR CB C 69.548 0.04 1 1040 112 112 THR CG2 C 22.332 0.001 1 1041 112 112 THR N N 121.919 0.015 1 1042 113 113 THR H H 8.133 0.002 1 1043 113 113 THR HA H 5.085 0.002 1 1044 113 113 THR HB H 3.324 0.002 1 1045 113 113 THR HG2 H -0.216 0.001 1 1046 113 113 THR C C 172.785 0.001 1 1047 113 113 THR CA C 60.306 0.022 1 1048 113 113 THR CB C 71.983 0.026 1 1049 113 113 THR CG2 C 20.303 0.001 1 1050 113 113 THR N N 116.064 0.016 1 1051 114 114 ALA H H 8.345 0.001 1 1052 114 114 ALA HA H 4.672 0.001 1 1053 114 114 ALA HB H 1.218 0.001 1 1054 114 114 ALA C C 177.735 0.001 1 1055 114 114 ALA CA C 51.629 0.008 1 1056 114 114 ALA CB C 22.198 0.009 1 1057 114 114 ALA N N 120.505 0.006 1 1058 115 115 GLY H H 8.514 0.002 1 1059 115 115 GLY HA2 H 3.774 0.001 2 1060 115 115 GLY HA3 H 4.087 0.001 2 1061 115 115 GLY C C 173.162 0.001 1 1062 115 115 GLY CA C 44.967 0.015 1 1063 115 115 GLY N N 107.470 0.009 1 1064 116 116 ASN H H 8.547 0.002 1 1065 116 116 ASN HA H 4.932 0.001 1 1066 116 116 ASN HB2 H 2.561 0.001 2 1067 116 116 ASN HB3 H 2.654 0.001 2 1068 116 116 ASN C C 175.143 0.001 1 1069 116 116 ASN CA C 52.521 0.012 1 1070 116 116 ASN CB C 39.854 0.018 1 1071 116 116 ASN N N 118.760 0.01 1 1072 117 117 TRP H H 7.927 0.002 1 1073 117 117 TRP HA H 5.527 0.001 1 1074 117 117 TRP HB2 H 2.869 0.001 2 1075 117 117 TRP HB3 H 3.135 0.001 2 1076 117 117 TRP HD1 H 6.841 0.001 1 1077 117 117 TRP HE1 H 9.558 0.001 1 1078 117 117 TRP HZ2 H 7.480 0.001 1 1079 117 117 TRP HH2 H 6.914 0.001 1 1080 117 117 TRP C C 174.300 0.001 1 1081 117 117 TRP CA C 55.278 0.031 1 1082 117 117 TRP CB C 33.069 0.007 1 1083 117 117 TRP CD1 C 129.198 0.001 1 1084 117 117 TRP CZ2 C 115.216 0.001 1 1085 117 117 TRP CH2 C 124.310 0.001 1 1086 117 117 TRP N N 121.775 0.019 1 1087 117 117 TRP NE1 N 129.972 0.001 1 1088 118 118 GLU H H 9.182 0.003 1 1089 118 118 GLU HA H 4.577 0.002 1 1090 118 118 GLU HB2 H 1.857 0.001 2 1091 118 118 GLU HB3 H 1.852 0.001 2 1092 118 118 GLU HG2 H 2.080 0.014 2 1093 118 118 GLU HG3 H 2.038 0.015 2 1094 118 118 GLU C C 173.708 0.001 1 1095 118 118 GLU CA C 55.258 0.021 1 1096 118 118 GLU CB C 33.871 0.05 1 1097 118 118 GLU CG C 36.140 0.001 1 1098 118 118 GLU N N 118.323 0.01 1 1099 119 119 LEU H H 9.123 0.002 1 1100 119 119 LEU HA H 5.489 0.003 1 1101 119 119 LEU HB2 H 1.462 0.008 2 1102 119 119 LEU HB3 H 2.031 0.003 2 1103 119 119 LEU HG H 1.468 0.002 1 1104 119 119 LEU HD1 H 0.901 0.001 1 1105 119 119 LEU HD2 H 0.901 0.001 1 1106 119 119 LEU C C 176.100 0.001 1 1107 119 119 LEU CA C 53.883 0.02 1 1108 119 119 LEU CB C 44.975 0.038 1 1109 119 119 LEU CG C 27.705 0.007 1 1110 119 119 LEU CD1 C 23.933 0.001 2 1111 119 119 LEU CD2 C 26.661 0.001 2 1112 119 119 LEU N N 125.638 0.025 1 1113 120 120 VAL H H 9.485 0.002 1 1114 120 120 VAL HA H 4.316 0.013 1 1115 120 120 VAL HB H 2.048 0.001 1 1116 120 120 VAL HG1 H 0.840 0.005 2 1117 120 120 VAL HG2 H 0.871 0.001 2 1118 120 120 VAL C C 174.503 0.001 1 1119 120 120 VAL CA C 61.951 0.04 1 1120 120 120 VAL CB C 34.415 0.079 1 1121 120 120 VAL CG1 C 21.177 0.001 2 1122 120 120 VAL CG2 C 21.032 0.001 2 1123 120 120 VAL N N 129.169 0.011 1 1124 121 121 ASN H H 8.802 0.002 1 1125 121 121 ASN HA H 5.473 0.004 1 1126 121 121 ASN HB2 H 2.454 0.001 2 1127 121 121 ASN HB3 H 2.547 0.008 2 1128 121 121 ASN HD21 H 7.401 0.001 1 1129 121 121 ASN HD22 H 6.464 0.001 1 1130 121 121 ASN C C 173.638 0.001 1 1131 121 121 ASN CA C 51.987 0.019 1 1132 121 121 ASN CB C 41.330 0.047 1 1133 121 121 ASN N N 125.308 0.006 1 1134 121 121 ASN ND2 N 111.704 0.001 1 1135 122 122 LYS H H 8.458 0.002 1 1136 122 122 LYS HA H 4.589 0.003 1 1137 122 122 LYS HB2 H 1.467 0.003 2 1138 122 122 LYS HB3 H 1.752 0.004 2 1139 122 122 LYS HG2 H 1.179 0.003 2 1140 122 122 LYS HG3 H 1.135 0.001 2 1141 122 122 LYS HD2 H 1.472 0.001 2 1142 122 122 LYS HD3 H 1.467 0.001 2 1143 122 122 LYS HE2 H 2.740 0.001 2 1144 122 122 LYS HE3 H 2.752 0.001 2 1145 122 122 LYS C C 175.258 0.001 1 1146 122 122 LYS CA C 54.954 0.024 1 1147 122 122 LYS CB C 36.380 0.045 1 1148 122 122 LYS CG C 24.604 0.001 1 1149 122 122 LYS CD C 29.069 0.001 1 1150 122 122 LYS CE C 41.920 0.001 1 1151 122 122 LYS N N 121.297 0.012 1 1152 123 123 SER H H 8.484 0.003 1 1153 123 123 SER HA H 4.867 0.001 1 1154 123 123 SER HB2 H 3.568 0.001 2 1155 123 123 SER HB3 H 3.823 0.001 2 1156 123 123 SER C C 174.501 0.001 1 1157 123 123 SER CA C 56.916 0.036 1 1158 123 123 SER CB C 64.089 0.043 1 1159 123 123 SER N N 116.256 0.019 1 1160 124 124 ALA H H 8.547 0.002 1 1161 124 124 ALA HA H 4.146 0.001 1 1162 124 124 ALA HB H 1.152 0.001 1 1163 124 124 ALA C C 176.623 0.001 1 1164 124 124 ALA CA C 53.062 0.001 1 1165 124 124 ALA CB C 19.653 0.002 1 1166 124 124 ALA N N 130.270 0.004 1 1167 125 125 ALA H H 7.688 0.002 1 1168 125 125 ALA HA H 4.438 0.001 1 1169 125 125 ALA HB H 1.167 0.001 1 1170 125 125 ALA C C 173.217 0.001 1 1171 125 125 ALA CA C 50.324 0.001 1 1172 125 125 ALA CB C 18.757 0.001 1 1173 125 125 ALA N N 119.529 0.010 1 1174 126 126 PRO HA H 4.228 0.002 1 1175 126 126 PRO HB2 H 1.824 0.003 2 1176 126 126 PRO HB3 H 2.232 0.013 2 1177 126 126 PRO HG2 H 2.078 0.011 2 1178 126 126 PRO HG3 H 1.908 0.001 2 1179 126 126 PRO HD2 H 3.499 0.001 2 1180 126 126 PRO HD3 H 3.702 0.002 2 1181 126 126 PRO C C 177.925 0.001 1 1182 126 126 PRO CA C 64.452 0.031 1 1183 126 126 PRO CB C 31.488 0.022 1 1184 126 126 PRO CG C 27.889 0.072 1 1185 126 126 PRO CD C 49.966 0.017 1 1186 127 127 GLY H H 8.273 0.002 1 1187 127 127 GLY HA2 H 3.531 0.001 2 1188 127 127 GLY HA3 H 4.076 0.001 2 1189 127 127 GLY C C 171.034 0.001 1 1190 127 127 GLY CA C 45.850 0.014 1 1191 127 127 GLY N N 112.506 0.009 1 1192 128 128 TYR H H 7.757 0.002 1 1193 128 128 TYR HA H 4.938 0.001 1 1194 128 128 TYR HB2 H 2.559 0.001 2 1195 128 128 TYR HB3 H 2.697 0.001 2 1196 128 128 TYR HD1 H 6.869 0.001 3 1197 128 128 TYR HD2 H 6.869 0.001 3 1198 128 128 TYR HE1 H 6.616 0.001 3 1199 128 128 TYR HE2 H 6.616 0.001 3 1200 128 128 TYR C C 174.071 0.001 1 1201 128 128 TYR CA C 57.128 0.001 1 1202 128 128 TYR CB C 39.575 0.001 1 1203 128 128 TYR CD1 C 133.304 0.001 3 1204 128 128 TYR CD2 C 133.304 0.001 3 1205 128 128 TYR CE1 C 117.720 0.001 3 1206 128 128 TYR CE2 C 117.720 0.001 3 1207 128 128 TYR N N 118.449 0.013 1 1208 129 129 PHE H H 8.969 0.002 1 1209 129 129 PHE HA H 4.962 0.001 1 1210 129 129 PHE HB2 H 2.505 0.001 2 1211 129 129 PHE HB3 H 2.755 0.001 2 1212 129 129 PHE HD1 H 7.028 0.001 3 1213 129 129 PHE HD2 H 7.040 0.001 3 1214 129 129 PHE HE1 H 7.211 0.001 3 1215 129 129 PHE HE2 H 7.211 0.001 3 1216 129 129 PHE C C 174.029 0.001 1 1217 129 129 PHE CA C 56.538 0.079 1 1218 129 129 PHE CB C 43.951 0.033 1 1219 129 129 PHE CD1 C 132.378 0.001 3 1220 129 129 PHE CD2 C 132.378 0.001 3 1221 129 129 PHE CE1 C 130.624 0.001 3 1222 129 129 PHE CE2 C 130.686 0.072 3 1223 129 129 PHE N N 120.547 0.007 1 1224 130 130 THR H H 8.554 0.002 1 1225 130 130 THR HA H 4.875 0.005 1 1226 130 130 THR HB H 3.493 0.002 1 1227 130 130 THR HG2 H 0.912 0.002 1 1228 130 130 THR C C 172.984 0.001 1 1229 130 130 THR CA C 61.250 0.077 1 1230 130 130 THR CB C 71.156 0.057 1 1231 130 130 THR CG2 C 22.257 0.001 1 1232 130 130 THR N N 118.140 0.012 1 1233 131 131 PHE H H 9.180 0.003 1 1234 131 131 PHE HA H 4.877 0.001 1 1235 131 131 PHE HB2 H 2.661 0.001 2 1236 131 131 PHE HB3 H 2.908 0.001 2 1237 131 131 PHE HD1 H 7.016 0.001 3 1238 131 131 PHE HD2 H 7.016 0.001 3 1239 131 131 PHE HE1 H 6.965 0.001 3 1240 131 131 PHE HE2 H 6.965 0.001 3 1241 131 131 PHE HZ H 6.569 0.007 1 1242 131 131 PHE C C 172.973 0.001 1 1243 131 131 PHE CA C 56.068 0.002 1 1244 131 131 PHE CB C 39.743 0.022 1 1245 131 131 PHE CD1 C 131.855 0.001 3 1246 131 131 PHE CD2 C 131.855 0.001 3 1247 131 131 PHE CE1 C 130.532 0.027 3 1248 131 131 PHE CE2 C 130.532 0.027 3 1249 131 131 PHE CZ C 128.861 0.072 1 1250 131 131 PHE N N 124.865 0.041 1 1251 132 132 GLN H H 9.160 0.002 1 1252 132 132 GLN HA H 4.968 0.005 1 1253 132 132 GLN HB2 H 2.162 0.006 2 1254 132 132 GLN HB3 H 1.719 0.007 2 1255 132 132 GLN HG2 H 1.935 0.004 2 1256 132 132 GLN HG3 H 1.907 0.001 2 1257 132 132 GLN HE21 H 7.449 0.001 1 1258 132 132 GLN C C 173.465 0.001 1 1259 132 132 GLN CA C 54.055 0.024 1 1260 132 132 GLN CB C 30.193 0.069 1 1261 132 132 GLN CG C 33.798 0.031 1 1262 132 132 GLN N N 124.477 0.035 1 1263 132 132 GLN NE2 N 112.220 0.001 1 1264 133 133 VAL H H 9.525 0.002 1 1265 133 133 VAL HA H 4.671 0.002 1 1266 133 133 VAL HB H 1.875 0.003 1 1267 133 133 VAL HG1 H 0.431 0.004 2 1268 133 133 VAL HG2 H 0.460 0.001 2 1269 133 133 VAL C C 174.900 0.002 1 1270 133 133 VAL CA C 61.572 0.025 1 1271 133 133 VAL CB C 30.805 0.001 1 1272 133 133 VAL CG1 C 20.151 0.001 2 1273 133 133 VAL CG2 C 22.318 0.001 2 1274 133 133 VAL N N 128.159 0.012 1 1275 134 134 LEU H H 9.233 0.002 1 1276 134 134 LEU HA H 4.738 0.010 1 1277 134 134 LEU HB2 H 1.649 0.002 2 1278 134 134 LEU HB3 H 1.641 0.001 2 1279 134 134 LEU HG H 1.555 0.001 1 1280 134 134 LEU HD1 H 0.822 0.001 1 1281 134 134 LEU HD2 H 0.822 0.001 1 1282 134 134 LEU C C 174.957 0.001 1 1283 134 134 LEU CA C 53.065 0.006 1 1284 134 134 LEU CB C 43.292 0.038 1 1285 134 134 LEU CG C 28.018 0.001 1 1286 134 134 LEU CD1 C 26.023 0.005 2 1287 134 134 LEU CD2 C 26.033 0.001 2 1288 134 134 LEU N N 127.679 0.009 1 1289 135 135 PRO HA H 4.654 0.001 1 1290 135 135 PRO HB2 H 1.945 0.002 2 1291 135 135 PRO HB3 H 2.328 0.001 2 1292 135 135 PRO HG2 H 2.196 0.002 2 1293 135 135 PRO HG3 H 2.130 0.012 2 1294 135 135 PRO HD2 H 3.776 0.001 2 1295 135 135 PRO HD3 H 3.734 0.011 2 1296 135 135 PRO C C 176.383 0.001 1 1297 135 135 PRO CA C 62.947 0.015 1 1298 135 135 PRO CB C 31.891 0.001 1 1299 135 135 PRO CG C 27.651 0.027 1 1300 135 135 PRO CD C 50.127 0.021 1 1301 136 136 LYS H H 7.681 0.002 1 1302 136 136 LYS HA H 4.383 0.001 1 1303 136 136 LYS HB2 H 1.532 0.002 2 1304 136 136 LYS HB3 H 1.181 0.003 2 1305 136 136 LYS HG2 H 1.412 0.001 2 1306 136 136 LYS HG3 H 1.444 0.001 2 1307 136 136 LYS HE2 H 2.774 0.002 2 1308 136 136 LYS HE3 H 2.767 0.001 2 1309 136 136 LYS C C 175.583 0.001 1 1310 136 136 LYS CA C 54.994 0.029 1 1311 136 136 LYS CB C 34.458 0.036 1 1312 136 136 LYS CG C 28.998 0.048 1 1313 136 136 LYS CE C 41.762 0.001 1 1314 136 136 LYS N N 122.983 0.008 1 1315 137 137 LYS H H 8.497 0.002 1 1316 137 137 LYS HA H 4.213 0.002 1 1317 137 137 LYS HB2 H 1.748 0.013 2 1318 137 137 LYS HB3 H 1.690 0.001 2 1319 137 137 LYS HG2 H 1.378 0.003 2 1320 137 137 LYS HG3 H 1.373 0.001 2 1321 137 137 LYS HE2 H 2.924 0.001 2 1322 137 137 LYS HE3 H 2.915 0.001 2 1323 137 137 LYS C C 175.568 0.001 1 1324 137 137 LYS CA C 56.671 0.015 1 1325 137 137 LYS CB C 32.999 0.049 1 1326 137 137 LYS CG C 24.638 0.024 1 1327 137 137 LYS CE C 42.111 0.001 1 1328 137 137 LYS N N 125.151 0.005 1 1329 138 138 GLN H H 7.975 0.002 1 1330 138 138 GLN HA H 4.046 0.002 1 1331 138 138 GLN HB2 H 1.836 0.005 2 1332 138 138 GLN HB3 H 1.982 0.002 2 1333 138 138 GLN HG2 H 2.199 0.001 2 1334 138 138 GLN HG3 H 2.191 0.001 2 1335 138 138 GLN HE21 H 7.443 0.001 1 1336 138 138 GLN HE22 H 6.763 0.001 1 1337 138 138 GLN C C 180.253 0.001 1 1338 138 138 GLN CA C 57.407 0.012 1 1339 138 138 GLN CB C 30.402 0.042 1 1340 138 138 GLN CG C 34.231 0.054 1 1341 138 138 GLN N N 126.676 0.01 1 1342 138 138 GLN NE2 N 112.007 0.013 1 stop_ save_