data_18201 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments of the periplasmic signaling domain of HasR, a TonB-dependent outer membrane heme transporter ; _BMRB_accession_number 18201 _BMRB_flat_file_name bmr18201.str _Entry_type original _Submission_date 2012-01-18 _Accession_date 2012-01-18 _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 Malki Idir . . 2 'Cardoso de Amorim' Gisele . . 3 Simenel Catherine . . 4 Prochnicka-Chalufour Ada . . 5 Delepierre Muriel . . 6 Izadi-Pruneyre Nadia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 525 "13C chemical shifts" 403 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-25 update BMRB 'update entry citation' 2012-03-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N resonance assignments of the periplasmic signalling domain of HasR, a TonB-dependent outer membrane heme transporter.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22415545 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Malki Idir . . 2 'Cardoso de Amorim' Gisele . . 3 Simenel Catherine . . 4 Prochnicka-Chalufour Ada . . 5 Delepierre Muriel . . 6 Izadi-Pruneyre Nadia . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 43 _Page_last 46 _Year 2013 _Details . loop_ _Keyword HasR 'Heme transport' 'NMR assignment' 'Transmembrane signaling' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HasR N-terminal periplasmic signaling domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HasR N-terminal periplasmic signaling domain' $HasR_N-terminal_periplasmic_signaling_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Heme Transport Protein HasR' 'Transmembrane signaling' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HasR_N-terminal_periplasmic_signaling_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HasR_N-terminal_periplasmic_signaling_domain _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Heme Transport Protein HasR' 'Transmembrane signaling' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; SMAQAAQQKNFNIAAQPLQS AMLRFAEQAGMQVFFDEVKL DGMQAAALNGSMSVEQGLRR LIGGNPVAFRLQPQGQIVLS RLPTANGDGGALALDSLTVL GAGGNNA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 MET 3 ALA 4 GLN 5 ALA 6 ALA 7 GLN 8 GLN 9 LYS 10 ASN 11 PHE 12 ASN 13 ILE 14 ALA 15 ALA 16 GLN 17 PRO 18 LEU 19 GLN 20 SER 21 ALA 22 MET 23 LEU 24 ARG 25 PHE 26 ALA 27 GLU 28 GLN 29 ALA 30 GLY 31 MET 32 GLN 33 VAL 34 PHE 35 PHE 36 ASP 37 GLU 38 VAL 39 LYS 40 LEU 41 ASP 42 GLY 43 MET 44 GLN 45 ALA 46 ALA 47 ALA 48 LEU 49 ASN 50 GLY 51 SER 52 MET 53 SER 54 VAL 55 GLU 56 GLN 57 GLY 58 LEU 59 ARG 60 ARG 61 LEU 62 ILE 63 GLY 64 GLY 65 ASN 66 PRO 67 VAL 68 ALA 69 PHE 70 ARG 71 LEU 72 GLN 73 PRO 74 GLN 75 GLY 76 GLN 77 ILE 78 VAL 79 LEU 80 SER 81 ARG 82 LEU 83 PRO 84 THR 85 ALA 86 ASN 87 GLY 88 ASP 89 GLY 90 GLY 91 ALA 92 LEU 93 ALA 94 LEU 95 ASP 96 SER 97 LEU 98 THR 99 VAL 100 LEU 101 GLY 102 ALA 103 GLY 104 GLY 105 ASN 106 ASN 107 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2M5J "Solution Structure Of The Periplasmic Signaling Domain Of Hasr, A Tonb-dependent Outer Membrane Heme Transporter" 100.00 107 100.00 100.00 2.49e-66 PDB 3CSL "Structure Of The Serratia Marcescens Hemophore Receptor Hasr In Complex With Its Hemophore Hasa And Heme" 100.00 865 99.07 99.07 6.29e-61 PDB 3CSN "Structure Of The Serratia Marcescens Hemophore Receptor Hasr In Complex With Its Hemophore Hasa" 100.00 865 99.07 99.07 6.29e-61 PDB 3DDR "Structure Of The Serratia Marcescens Hemophore Receptor Hasr-Ile671gly Mutant In Complex With Its Hemophore Hasa And Heme" 100.00 865 99.07 99.07 7.15e-61 DBJ BAO32406 "TonB-dependent heme receptor [Serratia marcescens SM39]" 98.13 899 98.10 99.05 2.06e-58 EMBL CAE46936 "hasR [Serratia marcescens]" 100.00 899 99.07 99.07 9.24e-61 EMBL CDG10875 "TonB-dependent heme receptor [Serratia marcescens subsp. marcescens Db11]" 98.13 899 98.10 98.10 2.83e-58 GB ALL36750 "TonB-dependent receptor [Serratia marcescens]" 98.13 895 97.14 98.10 2.21e-57 GB EMF03485 "TonB-dependent heme receptor [Serratia marcescens VGH107]" 98.13 895 97.14 99.05 9.25e-58 GB ERH72206 "hypothetical protein N040_03715 [Serratia marcescens EGD-HP20]" 98.13 895 97.14 99.05 9.92e-58 GB ETX40680 "hypothetical protein P805_03512 [Serratia marcescens BIDMC 44]" 98.13 895 97.14 99.05 3.96e-58 GB KFD10590 "iron siderophore receptor protein [Serratia marcescens subsp. marcescens ATCC 13880]" 100.00 899 99.07 99.07 9.24e-61 REF WP_004940484 "TonB-dependent receptor [Serratia marcescens]" 98.13 895 97.14 99.05 9.25e-58 REF WP_016928899 "hypothetical protein [Serratia marcescens]" 98.13 899 99.05 99.05 4.18e-59 REF WP_019454232 "hypothetical protein [Serratia marcescens]" 97.20 895 97.12 97.12 8.10e-57 REF WP_021504699 "hypothetical protein [Serratia marcescens]" 98.13 895 97.14 99.05 9.92e-58 REF WP_025301725 "TonB-dependent receptor [Serratia marcescens]" 98.13 899 98.10 98.10 2.83e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $HasR_N-terminal_periplasmic_signaling_domain 'Serratia marcescens' 615 Bacteria . Serratia marcescens 'Serratia marcescens' 'Serratia marcescens' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $HasR_N-terminal_periplasmic_signaling_domain 'recombinant technology' . Escherichia coli . pET41 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HasR_N-terminal_periplasmic_signaling_domain 0.5 mM '[U-99% 13C; U-99% 15N]' 'Sodium phosphate' 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.15 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'NMR System' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_HbCbCgCdHd_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdHd' _Sample_label $sample_1 save_ save_2D_HbCbCgCdCeHe_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdCeHe' _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 . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7.0 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '2D HbCbCgCdHd' '2D HbCbCgCdCeHe' 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 'HasR N-terminal periplasmic signaling domain' _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 2 2 MET HA H 4.472 0.000 1 2 2 2 MET HB2 H 2.045 0.000 1 3 2 2 MET HB3 H 2.045 0.000 1 4 2 2 MET HG2 H 2.546 0.000 1 5 2 2 MET HG3 H 2.546 0.000 1 6 2 2 MET C C 176.304 0.000 1 7 2 2 MET CA C 55.647 0.000 1 8 2 2 MET CB C 32.892 0.000 1 9 2 2 MET CG C 31.979 0.000 1 10 3 3 ALA H H 8.500 0.000 1 11 3 3 ALA HA H 4.236 0.000 1 12 3 3 ALA HB H 1.350 0.011 1 13 3 3 ALA C C 178.261 0.000 1 14 3 3 ALA CA C 53.051 0.000 1 15 3 3 ALA CB C 18.983 0.1 1 16 3 3 ALA N N 125.722 0.000 1 17 4 4 GLN H H 8.360 0.000 1 18 4 4 GLN HA H 4.198 0.026 1 19 4 4 GLN HB2 H 1.988 0.000 2 20 4 4 GLN HB3 H 2.013 0.026 2 21 4 4 GLN HG2 H 2.390 0.000 2 22 4 4 GLN HG3 H 2.324 0.000 2 23 4 4 GLN C C 176.504 0.000 1 24 4 4 GLN CA C 56.149 0.119 1 25 4 4 GLN CB C 29.140 0.000 1 26 4 4 GLN CG C 33.769 0.000 1 27 4 4 GLN N N 119.569 0.000 1 28 5 5 ALA H H 8.256 0.001 1 29 5 5 ALA HA H 4.168 0.009 1 30 5 5 ALA HB H 1.395 0.015 1 31 5 5 ALA C C 177.473 0.000 1 32 5 5 ALA CA C 52.905 0.000 1 33 5 5 ALA CB C 19.407 0.000 1 34 5 5 ALA N N 123.621 0.007 1 35 6 6 ALA H H 8.018 0.001 1 36 6 6 ALA HA H 4.333 0.000 1 37 6 6 ALA HB H 1.410 0.006 1 38 6 6 ALA C C 174.869 0.000 1 39 6 6 ALA CA C 52.316 0.000 1 40 6 6 ALA CB C 18.968 0.000 1 41 6 6 ALA N N 120.811 0.022 1 42 7 7 GLN H H 8.022 0.001 1 43 7 7 GLN HA H 4.165 0.014 1 44 7 7 GLN HG2 H 2.383 0.011 2 45 7 7 GLN HG3 H 2.380 0.009 2 46 7 7 GLN C C 175.651 0.000 1 47 7 7 GLN CA C 56.267 0.000 1 48 7 7 GLN CB C 29.404 0.000 1 49 7 7 GLN CG C 33.769 0.000 1 50 7 7 GLN N N 119.222 0.024 1 51 8 8 GLN H H 8.329 0.002 1 52 8 8 GLN HA H 4.157 0.003 1 53 8 8 GLN HB2 H 2.076 0.005 2 54 8 8 GLN HB3 H 2.076 0.005 2 55 8 8 GLN HG2 H 2.248 0.001 1 56 8 8 GLN HG3 H 2.248 0.001 1 57 8 8 GLN C C 175.334 0.000 1 58 8 8 GLN CA C 55.216 0.000 1 59 8 8 GLN CB C 29.849 0.000 1 60 8 8 GLN N N 121.224 0.042 1 61 9 9 LYS H H 8.456 0.012 1 62 9 9 LYS HA H 4.297 0.006 1 63 9 9 LYS HB2 H 1.055 0.014 2 64 9 9 LYS HB3 H 0.860 0.004 2 65 9 9 LYS HG2 H 1.158 0.015 2 66 9 9 LYS HG3 H 1.058 0.012 2 67 9 9 LYS HD2 H 1.599 0.009 2 68 9 9 LYS HD3 H 1.397 0.012 2 69 9 9 LYS HE2 H 2.710 0.002 2 70 9 9 LYS HE3 H 2.932 0.007 2 71 9 9 LYS C C 173.305 0.000 1 72 9 9 LYS CA C 52.851 0.000 1 73 9 9 LYS CB C 34.873 0.000 1 74 9 9 LYS CG C 24.017 0.000 1 75 9 9 LYS CD C 28.214 0.021 1 76 9 9 LYS CE C 42.058 0.056 1 77 9 9 LYS N N 122.428 0.08 1 78 10 10 ASN H H 7.810 0.002 1 79 10 10 ASN HA H 4.754 0.006 1 80 10 10 ASN HB2 H 2.456 0.008 2 81 10 10 ASN HB3 H 2.393 0.0 2 82 10 10 ASN HD21 H 7.427 0.002 1 83 10 10 ASN HD22 H 6.792 0.000 1 84 10 10 ASN C C 174.237 0.000 1 85 10 10 ASN CA C 52.468 0.000 1 86 10 10 ASN CB C 39.310 0.000 1 87 10 10 ASN N N 116.686 0.039 1 88 10 10 ASN ND2 N 113.038 0.028 1 89 11 11 PHE H H 8.498 0.009 1 90 11 11 PHE HA H 5.160 0.003 1 91 11 11 PHE HB2 H 2.549 0.008 2 92 11 11 PHE HB3 H 2.893 0.009 2 93 11 11 PHE HD1 H 7.010 0.004 3 94 11 11 PHE HD2 H 7.257 0.01 3 95 11 11 PHE HE1 H 6.674 0.006 3 96 11 11 PHE HE2 H 6.408 0.017 3 97 11 11 PHE C C 176.177 0.000 1 98 11 11 PHE CA C 57.149 0.000 1 99 11 11 PHE CB C 43.267 0.204 1 100 11 11 PHE CD2 C 131.827 0.05 3 101 11 11 PHE CE2 C 129.649 0.014 3 102 11 11 PHE N N 122.731 0.041 1 103 12 12 ASN H H 9.541 0.003 1 104 12 12 ASN HA H 5.170 0.004 1 105 12 12 ASN HB2 H 2.759 0.008 2 106 12 12 ASN HB3 H 2.660 0.005 2 107 12 12 ASN HD21 H 7.560 0.001 1 108 12 12 ASN HD22 H 6.703 0.003 1 109 12 12 ASN C C 173.869 0.000 1 110 12 12 ASN CA C 53.634 0.000 1 111 12 12 ASN CB C 39.136 0.000 1 112 12 12 ASN N N 120.077 0.033 1 113 12 12 ASN ND2 N 111.503 0.056 1 114 13 13 ILE H H 9.340 0.002 1 115 13 13 ILE HA H 4.174 0.002 1 116 13 13 ILE HB H 1.753 0.021 1 117 13 13 ILE HG12 H 1.770 0.027 2 118 13 13 ILE HG13 H 1.053 0.012 2 119 13 13 ILE HG2 H 0.956 0.016 1 120 13 13 ILE HD1 H 0.959 0.011 1 121 13 13 ILE C C 174.723 0.000 1 122 13 13 ILE CA C 60.462 0.000 1 123 13 13 ILE CB C 41.254 0.000 1 124 13 13 ILE CG1 C 27.587 0.036 1 125 13 13 ILE CG2 C 17.364 0.021 1 126 13 13 ILE CD1 C 13.885 0.025 1 127 13 13 ILE N N 127.370 0.026 1 128 14 14 ALA H H 8.591 0.006 1 129 14 14 ALA HA H 4.251 0.003 1 130 14 14 ALA HB H 1.317 0.011 1 131 14 14 ALA C C 177.651 0.000 1 132 14 14 ALA CA C 51.529 0.000 1 133 14 14 ALA CB C 19.039 0.131 1 134 14 14 ALA N N 130.714 0.01 1 135 15 15 ALA H H 8.568 0.003 1 136 15 15 ALA HA H 4.038 0.005 1 137 15 15 ALA HB H 1.387 0.027 1 138 15 15 ALA C C 177.614 0.000 1 139 15 15 ALA CA C 53.497 0.011 1 140 15 15 ALA CB C 18.302 0.206 1 141 15 15 ALA N N 123.823 0.084 1 142 16 16 GLN H H 7.901 0.002 1 143 16 16 GLN HA H 4.036 0.000 1 144 16 16 GLN HB2 H 2.029 0.022 2 145 16 16 GLN HB3 H 2.038 0.024 2 146 16 16 GLN HG2 H 2.335 0.025 2 147 16 16 GLN HG3 H 2.198 0.007 2 148 16 16 GLN HE21 H 7.315 0.001 1 149 16 16 GLN HE22 H 6.550 0.011 1 150 16 16 GLN CA C 54.687 0.000 1 151 16 16 GLN CB C 28.799 0.329 1 152 16 16 GLN N N 119.563 0.012 1 153 16 16 GLN NE2 N 110.276 0.048 1 154 17 17 PRO HA H 4.494 0.000 1 155 17 17 PRO C C 175.981 0.000 1 156 17 17 PRO CA C 64.108 0.000 1 157 17 17 PRO CB C 31.785 0.000 1 158 17 17 PRO CD C 50.920 0.000 1 159 18 18 LEU H H 8.726 0.002 1 160 18 18 LEU HA H 3.875 0.009 1 161 18 18 LEU HB2 H 1.549 0.025 2 162 18 18 LEU HB3 H 0.857 0.023 2 163 18 18 LEU HG H 1.444 0.007 1 164 18 18 LEU HD1 H 0.738 0.013 2 165 18 18 LEU HD2 H 0.736 0.016 2 166 18 18 LEU C C 177.111 0.000 1 167 18 18 LEU CA C 57.441 0.035 1 168 18 18 LEU CB C 41.980 0.064 1 169 18 18 LEU CG C 27.197 0.000 1 170 18 18 LEU CD1 C 25.661 0.000 2 171 18 18 LEU CD2 C 24.301 0.000 2 172 18 18 LEU N N 125.066 0.075 1 173 19 19 GLN H H 9.155 0.003 1 174 19 19 GLN HA H 3.564 0.006 1 175 19 19 GLN HB2 H 1.885 0.03 2 176 19 19 GLN HB3 H 1.881 0.027 2 177 19 19 GLN HG2 H 1.858 0.007 2 178 19 19 GLN HG3 H 2.116 0.003 2 179 19 19 GLN C C 176.530 0.000 1 180 19 19 GLN CA C 60.207 0.05 1 181 19 19 GLN CB C 27.619 0.099 1 182 19 19 GLN CG C 32.566 0.133 1 183 19 19 GLN N N 116.971 0.021 1 184 20 20 SER H H 6.829 0.004 1 185 20 20 SER HA H 4.189 0.003 1 186 20 20 SER HB2 H 4.015 0.003 2 187 20 20 SER HB3 H 3.846 0.018 2 188 20 20 SER C C 177.379 0.000 1 189 20 20 SER CA C 60.643 0.000 1 190 20 20 SER CB C 62.236 0.000 1 191 20 20 SER N N 110.309 0.036 1 192 21 21 ALA H H 8.516 0.008 1 193 21 21 ALA HA H 3.742 0.008 1 194 21 21 ALA HB H 1.333 0.015 1 195 21 21 ALA C C 179.528 0.000 1 196 21 21 ALA CA C 55.141 0.047 1 197 21 21 ALA CB C 19.083 0.085 1 198 21 21 ALA N N 126.105 0.038 1 199 22 22 MET H H 8.428 0.008 1 200 22 22 MET HA H 4.270 0.007 1 201 22 22 MET HG2 H 2.453 0.017 2 202 22 22 MET HG3 H 2.297 0.017 2 203 22 22 MET HE H 1.559 0.013 1 204 22 22 MET C C 178.334 0.000 1 205 22 22 MET CA C 55.910 0.05 1 206 22 22 MET CB C 30.937 0.000 1 207 22 22 MET CG C 32.387 0.076 1 208 22 22 MET CE C 16.581 0.063 1 209 22 22 MET N N 115.067 0.043 1 210 23 23 LEU H H 7.344 0.005 1 211 23 23 LEU HA H 4.181 0.007 1 212 23 23 LEU HB2 H 2.017 0.014 2 213 23 23 LEU HB3 H 1.562 0.012 2 214 23 23 LEU HD1 H 0.930 0.035 2 215 23 23 LEU HD2 H 0.956 0.013 2 216 23 23 LEU C C 180.342 0.000 1 217 23 23 LEU CA C 57.706 0.107 1 218 23 23 LEU CB C 41.108 0.192 1 219 23 23 LEU CG C 26.732 0.000 1 220 23 23 LEU CD1 C 25.464 0.000 2 221 23 23 LEU CD2 C 22.357 0.000 2 222 23 23 LEU N N 119.552 0.043 1 223 24 24 ARG H H 7.738 0.005 1 224 24 24 ARG HA H 4.287 0.009 1 225 24 24 ARG HB2 H 2.096 0.032 2 226 24 24 ARG HB3 H 1.932 0.018 2 227 24 24 ARG HG2 H 2.103 0.012 2 228 24 24 ARG HG3 H 1.738 0.033 2 229 24 24 ARG HD2 H 3.428 0.001 2 230 24 24 ARG HD3 H 3.207 0.000 2 231 24 24 ARG C C 178.370 0.000 1 232 24 24 ARG CA C 57.728 0.000 1 233 24 24 ARG CB C 30.957 0.239 1 234 24 24 ARG CG C 25.978 0.000 1 235 24 24 ARG CD C 43.098 0.119 1 236 24 24 ARG N N 119.160 0.079 1 237 25 25 PHE H H 9.081 0.007 1 238 25 25 PHE HA H 3.679 0.01 1 239 25 25 PHE HB2 H 3.104 0.011 2 240 25 25 PHE HB3 H 2.791 0.006 2 241 25 25 PHE HD1 H 6.516 0.03 3 242 25 25 PHE HD2 H 6.260 0.002 3 243 25 25 PHE HE1 H 6.247 0.000 3 244 25 25 PHE HE2 H 5.997 0.002 3 245 25 25 PHE C C 176.719 0.000 1 246 25 25 PHE CA C 62.319 0.03 1 247 25 25 PHE CB C 39.111 0.092 1 248 25 25 PHE CD2 C 130.288 0.000 3 249 25 25 PHE CE2 C 129.384 0.000 3 250 25 25 PHE N N 121.230 0.047 1 251 26 26 ALA H H 8.453 0.006 1 252 26 26 ALA HA H 3.708 0.017 1 253 26 26 ALA HB H 1.523 0.011 1 254 26 26 ALA C C 179.673 0.000 1 255 26 26 ALA CA C 55.706 0.089 1 256 26 26 ALA CB C 17.741 0.086 1 257 26 26 ALA N N 120.931 0.085 1 258 27 27 GLU H H 7.450 0.002 1 259 27 27 GLU HA H 4.063 0.002 1 260 27 27 GLU HG2 H 2.518 0.006 2 261 27 27 GLU HG3 H 2.337 0.023 2 262 27 27 GLU C C 180.217 0.000 1 263 27 27 GLU CA C 58.768 0.015 1 264 27 27 GLU CB C 29.559 0.000 1 265 27 27 GLU CG C 35.534 0.047 1 266 27 27 GLU N N 116.486 0.013 1 267 28 28 GLN H H 8.150 0.004 1 268 28 28 GLN HA H 3.972 0.003 1 269 28 28 GLN HG2 H 2.869 0.0 2 270 28 28 GLN HG3 H 2.869 0.0 2 271 28 28 GLN C C 178.027 0.000 1 272 28 28 GLN CA C 58.804 0.000 1 273 28 28 GLN CB C 28.425 0.000 1 274 28 28 GLN CG C 34.645 0.000 1 275 28 28 GLN N N 119.789 0.042 1 276 29 29 ALA H H 8.865 0.008 1 277 29 29 ALA HA H 3.916 0.014 1 278 29 29 ALA HB H 1.065 0.012 1 279 29 29 ALA C C 176.615 0.000 1 280 29 29 ALA CA C 51.903 0.038 1 281 29 29 ALA CB C 18.935 0.079 1 282 29 29 ALA N N 119.955 0.057 1 283 30 30 GLY H H 7.683 0.002 1 284 30 30 GLY HA2 H 3.893 0.001 2 285 30 30 GLY HA3 H 3.893 0.001 2 286 30 30 GLY C C 174.821 0.000 1 287 30 30 GLY CA C 46.283 0.000 1 288 30 30 GLY N N 107.909 0.023 1 289 31 31 MET H H 8.151 0.004 1 290 31 31 MET HA H 4.814 0.000 1 291 31 31 MET HB2 H 2.188 0.005 2 292 31 31 MET HB3 H 1.322 0.015 2 293 31 31 MET HG2 H 2.340 0.028 2 294 31 31 MET HG3 H 2.357 0.038 2 295 31 31 MET HE H 1.850 0.013 1 296 31 31 MET C C 173.565 0.000 1 297 31 31 MET CA C 54.747 0.000 1 298 31 31 MET CB C 37.878 0.045 1 299 31 31 MET CG C 33.133 0.253 1 300 31 31 MET CE C 16.470 0.045 1 301 31 31 MET N N 117.882 0.034 1 302 32 32 GLN H H 8.116 0.003 1 303 32 32 GLN HA H 4.558 0.0 1 304 32 32 GLN HB2 H 2.197 0.01 2 305 32 32 GLN HB3 H 2.201 0.01 2 306 32 32 GLN HG2 H 2.311 0.000 2 307 32 32 GLN HG3 H 2.184 0.007 2 308 32 32 GLN C C 174.428 0.000 1 309 32 32 GLN CA C 54.824 0.000 1 310 32 32 GLN CB C 31.701 0.000 1 311 32 32 GLN CG C 33.550 0.000 1 312 32 32 GLN N N 118.036 0.025 1 313 33 33 VAL H H 8.439 0.003 1 314 33 33 VAL HA H 5.027 0.003 1 315 33 33 VAL HB H 1.605 0.015 1 316 33 33 VAL HG1 H 0.674 0.009 2 317 33 33 VAL HG2 H 0.516 0.021 2 318 33 33 VAL C C 172.841 0.000 1 319 33 33 VAL CA C 59.574 0.000 1 320 33 33 VAL CB C 34.216 0.000 1 321 33 33 VAL CG1 C 22.093 0.000 2 322 33 33 VAL CG2 C 20.487 0.000 2 323 33 33 VAL N N 121.138 0.032 1 324 34 34 PHE H H 8.920 0.005 1 325 34 34 PHE HA H 4.602 0.016 1 326 34 34 PHE HB2 H 2.863 0.009 2 327 34 34 PHE HB3 H 3.118 0.012 2 328 34 34 PHE HD2 H 7.119 0.000 3 329 34 34 PHE C C 174.150 0.000 1 330 34 34 PHE CA C 56.258 0.000 1 331 34 34 PHE CB C 41.439 0.161 1 332 34 34 PHE CD2 C 131.430 0.000 3 333 34 34 PHE N N 126.582 0.12 1 334 35 35 PHE H H 8.724 0.002 1 335 35 35 PHE HA H 4.668 0.000 1 336 35 35 PHE HB2 H 3.183 0.009 2 337 35 35 PHE HB3 H 2.959 0.003 2 338 35 35 PHE HD2 H 7.126 0.03 3 339 35 35 PHE C C 174.351 0.000 1 340 35 35 PHE CA C 56.438 0.000 1 341 35 35 PHE CB C 38.468 0.014 1 342 35 35 PHE N N 122.195 0.036 1 343 36 36 ASP H H 8.561 0.002 1 344 36 36 ASP HA H 4.491 0.004 1 345 36 36 ASP HB2 H 2.885 0.002 2 346 36 36 ASP HB3 H 2.330 0.013 2 347 36 36 ASP C C 175.631 0.000 1 348 36 36 ASP CA C 54.730 0.000 1 349 36 36 ASP CB C 40.336 0.012 1 350 36 36 ASP N N 122.406 0.095 1 351 37 37 GLU H H 8.545 0.009 1 352 37 37 GLU HA H 4.006 0.002 1 353 37 37 GLU HB2 H 2.039 0.000 1 354 37 37 GLU HG2 H 2.315 0.0 2 355 37 37 GLU HG3 H 2.206 0.007 2 356 37 37 GLU C C 175.368 0.000 1 357 37 37 GLU CA C 56.838 0.000 1 358 37 37 GLU CB C 28.749 0.000 1 359 37 37 GLU CG C 36.462 0.000 1 360 37 37 GLU N N 118.030 0.046 1 361 38 38 VAL H H 7.642 0.003 1 362 38 38 VAL HA H 4.358 0.002 1 363 38 38 VAL HB H 1.851 0.017 1 364 38 38 VAL HG1 H 0.823 0.01 2 365 38 38 VAL HG2 H 0.716 0.007 2 366 38 38 VAL C C 172.557 0.000 1 367 38 38 VAL CA C 59.961 0.008 1 368 38 38 VAL CB C 34.098 0.243 1 369 38 38 VAL CG1 C 21.031 0.149 2 370 38 38 VAL CG2 C 19.501 0.073 2 371 38 38 VAL N N 116.344 0.033 1 372 39 39 LYS H H 8.154 0.003 1 373 39 39 LYS HA H 4.464 0.003 1 374 39 39 LYS HB2 H 1.716 0.013 2 375 39 39 LYS HB3 H 1.825 0.007 2 376 39 39 LYS HG2 H 1.474 0.025 2 377 39 39 LYS HG3 H 1.331 0.004 2 378 39 39 LYS HE2 H 2.952 0.001 1 379 39 39 LYS HE3 H 2.952 0.001 1 380 39 39 LYS C C 176.955 0.000 1 381 39 39 LYS CA C 55.445 0.000 1 382 39 39 LYS CB C 33.084 0.077 1 383 39 39 LYS CG C 24.642 0.064 1 384 39 39 LYS CD C 29.082 0.000 1 385 39 39 LYS CE C 41.858 0.000 1 386 39 39 LYS N N 125.290 0.029 1 387 40 40 LEU H H 8.872 0.000 1 388 40 40 LEU HA H 4.671 0.000 1 389 40 40 LEU HB2 H 1.620 0.019 2 390 40 40 LEU HB3 H 1.600 0.016 2 391 40 40 LEU HG H 1.612 0.000 1 392 40 40 LEU HD1 H 0.654 0.000 2 393 40 40 LEU HD2 H 0.660 0.009 2 394 40 40 LEU CA C 54.016 0.000 1 395 40 40 LEU CB C 41.108 0.000 1 396 40 40 LEU CG C 27.055 0.000 1 397 40 40 LEU CD1 C 25.887 0.000 2 398 40 40 LEU CD2 C 24.255 0.000 2 399 40 40 LEU N N 123.155 0.000 1 400 41 41 ASP H H 7.986 0.001 1 401 41 41 ASP HA H 4.192 0.007 1 402 41 41 ASP HB2 H 2.555 0.011 2 403 41 41 ASP HB3 H 2.458 0.0 2 404 41 41 ASP C C 176.196 0.000 1 405 41 41 ASP CA C 54.740 0.000 1 406 41 41 ASP CB C 40.787 0.000 1 407 41 41 ASP N N 120.498 0.018 1 408 42 42 GLY H H 8.274 0.000 1 409 42 42 GLY HA2 H 4.182 0.000 2 410 42 42 GLY HA3 H 3.680 0.005 2 411 42 42 GLY C C 174.251 0.000 1 412 42 42 GLY CA C 45.485 0.000 1 413 42 42 GLY N N 114.213 0.000 1 414 43 43 MET H H 7.757 0.005 1 415 43 43 MET HA H 4.469 0.003 1 416 43 43 MET HB2 H 2.055 0.01 2 417 43 43 MET HB3 H 2.221 0.02 2 418 43 43 MET C C 176.109 0.000 1 419 43 43 MET CA C 55.578 0.000 1 420 43 43 MET CB C 33.712 0.104 1 421 43 43 MET N N 118.804 0.105 1 422 44 44 GLN H H 9.394 0.219 1 423 44 44 GLN HA H 4.492 0.016 1 424 44 44 GLN HB2 H 2.054 0.027 2 425 44 44 GLN HB3 H 1.816 0.013 2 426 44 44 GLN HG2 H 2.326 0.000 2 427 44 44 GLN HG3 H 2.245 0.004 2 428 44 44 GLN HE21 H 7.139 0.000 1 429 44 44 GLN HE22 H 6.561 0.000 1 430 44 44 GLN C C 174.559 0.000 1 431 44 44 GLN CA C 55.578 0.000 1 432 44 44 GLN CB C 30.904 0.000 1 433 44 44 GLN CG C 33.630 0.000 1 434 44 44 GLN N N 123.231 2.003 1 435 44 44 GLN NE2 N 110.500 0.000 1 436 45 45 ALA H H 8.724 0.002 1 437 45 45 ALA HA H 4.669 0.003 1 438 45 45 ALA HB H 1.255 0.012 1 439 45 45 ALA C C 176.954 0.000 1 440 45 45 ALA CA C 50.484 0.000 1 441 45 45 ALA CB C 21.739 0.044 1 442 45 45 ALA N N 125.579 0.081 1 443 46 46 ALA H H 8.225 0.001 1 444 46 46 ALA HA H 4.297 0.023 1 445 46 46 ALA HB H 1.367 0.002 1 446 46 46 ALA C C 175.924 0.000 1 447 46 46 ALA CA C 50.687 0.000 1 448 46 46 ALA CB C 19.407 0.000 1 449 46 46 ALA N N 125.136 0.005 1 450 47 47 ALA H H 8.057 0.011 1 451 47 47 ALA HA H 4.071 0.007 1 452 47 47 ALA HB H 1.345 0.016 1 453 47 47 ALA C C 177.590 0.000 1 454 47 47 ALA CA C 52.303 0.000 1 455 47 47 ALA CB C 19.087 0.044 1 456 47 47 ALA N N 119.077 0.061 1 457 48 48 LEU H H 8.780 0.003 1 458 48 48 LEU HA H 4.561 0.002 1 459 48 48 LEU HB2 H 1.227 0.013 2 460 48 48 LEU HB3 H 1.597 0.01 2 461 48 48 LEU HG H 1.234 0.012 1 462 48 48 LEU HD1 H 0.608 0.023 2 463 48 48 LEU HD2 H 0.830 0.011 2 464 48 48 LEU C C 174.550 0.000 1 465 48 48 LEU CA C 53.629 0.000 1 466 48 48 LEU CB C 45.628 0.026 1 467 48 48 LEU CG C 27.511 0.164 1 468 48 48 LEU CD1 C 25.926 0.000 2 469 48 48 LEU CD2 C 24.561 0.000 2 470 48 48 LEU N N 122.571 0.07 1 471 49 49 ASN H H 8.563 0.002 1 472 49 49 ASN HA H 5.421 0.003 1 473 49 49 ASN HB2 H 2.655 0.012 2 474 49 49 ASN HB3 H 2.611 0.047 2 475 49 49 ASN HD21 H 7.600 0.000 1 476 49 49 ASN HD22 H 6.723 0.000 1 477 49 49 ASN C C 173.950 0.000 1 478 49 49 ASN CA C 52.324 0.000 1 479 49 49 ASN CB C 41.559 0.000 1 480 49 49 ASN N N 123.984 0.069 1 481 49 49 ASN ND2 N 111.800 0.000 1 482 50 50 GLY H H 8.415 0.002 1 483 50 50 GLY HA2 H 4.412 0.019 2 484 50 50 GLY HA3 H 3.868 0.001 2 485 50 50 GLY C C 171.962 0.000 1 486 50 50 GLY CA C 44.417 0.000 1 487 50 50 GLY N N 110.931 0.067 1 488 51 51 SER H H 8.366 0.001 1 489 51 51 SER HA H 5.606 0.003 1 490 51 51 SER HB2 H 3.640 0.006 1 491 51 51 SER HB3 H 3.640 0.006 1 492 51 51 SER C C 174.960 0.000 1 493 51 51 SER CA C 56.395 0.017 1 494 51 51 SER CB C 63.199 0.000 1 495 51 51 SER N N 114.832 0.024 1 496 52 52 MET H H 9.041 0.001 1 497 52 52 MET HA H 4.836 0.001 1 498 52 52 MET HB2 H 2.217 0.014 2 499 52 52 MET HB3 H 2.209 0.005 2 500 52 52 MET HG2 H 2.821 0.012 2 501 52 52 MET HG3 H 2.445 0.008 2 502 52 52 MET HE H 1.861 0.007 1 503 52 52 MET C C 173.910 0.000 1 504 52 52 MET CA C 55.006 0.000 1 505 52 52 MET CB C 34.581 0.000 1 506 52 52 MET CG C 29.633 0.168 1 507 52 52 MET N N 122.074 0.066 1 508 53 53 SER H H 8.823 0.004 1 509 53 53 SER HA H 4.923 0.007 1 510 53 53 SER HB2 H 4.479 0.002 2 511 53 53 SER HB3 H 3.968 0.017 2 512 53 53 SER C C 175.358 0.000 1 513 53 53 SER CA C 57.296 0.000 1 514 53 53 SER CB C 64.870 0.000 1 515 53 53 SER N N 115.585 0.017 1 516 54 54 VAL H H 8.845 0.007 1 517 54 54 VAL HA H 3.792 0.003 1 518 54 54 VAL HB H 2.192 0.01 1 519 54 54 VAL HG1 H 1.215 0.013 2 520 54 54 VAL HG2 H 1.023 0.016 2 521 54 54 VAL C C 177.555 0.000 1 522 54 54 VAL CA C 67.457 0.003 1 523 54 54 VAL CB C 31.484 0.004 1 524 54 54 VAL CG1 C 23.919 0.000 2 525 54 54 VAL CG2 C 21.607 0.063 2 526 54 54 VAL N N 121.299 0.051 1 527 55 55 GLU H H 8.942 0.008 1 528 55 55 GLU HA H 3.740 0.015 1 529 55 55 GLU HB2 H 2.171 0.000 2 530 55 55 GLU HB3 H 1.997 0.047 2 531 55 55 GLU HG2 H 2.382 0.009 2 532 55 55 GLU HG3 H 2.382 0.009 2 533 55 55 GLU C C 173.665 0.000 1 534 55 55 GLU CA C 60.501 0.114 1 535 55 55 GLU CB C 28.615 0.286 1 536 55 55 GLU CG C 36.642 0.000 1 537 55 55 GLU N N 117.969 0.035 1 538 56 56 GLN H H 7.798 0.005 1 539 56 56 GLN HA H 3.899 0.024 1 540 56 56 GLN HB2 H 2.220 0.007 2 541 56 56 GLN HB3 H 2.218 0.007 2 542 56 56 GLN HG2 H 2.437 0.008 2 543 56 56 GLN HG3 H 2.436 0.008 2 544 56 56 GLN C C 179.168 0.000 1 545 56 56 GLN CA C 58.584 0.08 1 546 56 56 GLN CB C 28.571 0.028 1 547 56 56 GLN CG C 34.375 0.144 1 548 56 56 GLN N N 117.730 0.046 1 549 57 57 GLY H H 8.689 0.003 1 550 57 57 GLY HA2 H 3.812 0.004 2 551 57 57 GLY HA3 H 3.152 0.003 2 552 57 57 GLY C C 173.915 0.000 1 553 57 57 GLY CA C 47.778 0.055 1 554 57 57 GLY N N 107.520 0.028 1 555 58 58 LEU H H 8.085 0.006 1 556 58 58 LEU HA H 2.919 0.008 1 557 58 58 LEU HB2 H 0.182 0.008 2 558 58 58 LEU HB3 H 0.824 0.015 2 559 58 58 LEU HG H 0.014 0.008 1 560 58 58 LEU HD1 H -0.090 0.000 2 561 58 58 LEU HD2 H -0.197 0.004 2 562 58 58 LEU C C 178.084 0.000 1 563 58 58 LEU CA C 57.158 0.027 1 564 58 58 LEU CB C 40.720 0.048 1 565 58 58 LEU CG C 25.597 0.034 1 566 58 58 LEU CD1 C 24.464 0.000 2 567 58 58 LEU CD2 C 24.298 0.028 2 568 58 58 LEU N N 122.431 0.096 1 569 59 59 ARG H H 7.649 0.003 1 570 59 59 ARG HA H 3.886 0.011 1 571 59 59 ARG HB2 H 1.939 0.015 2 572 59 59 ARG HB3 H 1.851 0.016 2 573 59 59 ARG HG2 H 1.761 0.009 2 574 59 59 ARG HG3 H 1.761 0.01 2 575 59 59 ARG HD2 H 3.260 0.018 2 576 59 59 ARG HD3 H 3.258 0.000 2 577 59 59 ARG C C 180.430 0.000 1 578 59 59 ARG CA C 59.650 0.000 1 579 59 59 ARG CB C 30.351 0.297 1 580 59 59 ARG CG C 27.781 0.297 1 581 59 59 ARG CD C 43.224 0.003 1 582 59 59 ARG N N 116.393 0.034 1 583 60 60 ARG H H 7.842 0.007 1 584 60 60 ARG HA H 3.912 0.006 1 585 60 60 ARG HB2 H 1.761 0.009 2 586 60 60 ARG HB3 H 1.765 0.009 2 587 60 60 ARG HG2 H 1.567 0.012 2 588 60 60 ARG HG3 H 1.567 0.013 2 589 60 60 ARG HD2 H 3.064 0.009 1 590 60 60 ARG HD3 H 3.064 0.009 1 591 60 60 ARG C C 177.999 0.000 1 592 60 60 ARG CA C 58.518 0.134 1 593 60 60 ARG CB C 30.235 0.379 1 594 60 60 ARG CG C 27.697 0.000 1 595 60 60 ARG CD C 43.148 0.017 1 596 60 60 ARG N N 119.387 0.015 1 597 61 61 LEU H H 8.247 0.007 1 598 61 61 LEU HA H 3.909 0.01 1 599 61 61 LEU HB2 H 1.379 0.007 2 600 61 61 LEU HB3 H 1.178 0.01 2 601 61 61 LEU HG H 1.381 0.008 1 602 61 61 LEU HD1 H 0.619 0.025 2 603 61 61 LEU HD2 H 0.592 0.036 2 604 61 61 LEU C C 178.880 0.000 1 605 61 61 LEU CA C 57.547 0.032 1 606 61 61 LEU CB C 43.333 0.132 1 607 61 61 LEU CG C 25.867 0.000 1 608 61 61 LEU CD1 C 26.340 0.000 1 609 61 61 LEU CD2 C 26.340 0.000 1 610 61 61 LEU N N 120.835 0.09 1 611 62 62 ILE H H 7.982 0.008 1 612 62 62 ILE HA H 3.308 0.008 1 613 62 62 ILE HB H 1.757 0.013 1 614 62 62 ILE HG12 H 1.559 0.01 2 615 62 62 ILE HG13 H 0.551 0.018 2 616 62 62 ILE HG2 H 0.969 0.024 1 617 62 62 ILE HD1 H 0.650 0.017 1 618 62 62 ILE C C 178.567 0.000 1 619 62 62 ILE CA C 64.955 0.03 1 620 62 62 ILE CB C 39.000 0.000 1 621 62 62 ILE CG1 C 31.521 0.047 1 622 62 62 ILE CG2 C 18.612 0.057 1 623 62 62 ILE CD1 C 13.905 0.032 1 624 62 62 ILE N N 115.543 0.051 1 625 63 63 GLY H H 7.608 0.002 1 626 63 63 GLY HA2 H 3.819 0.000 1 627 63 63 GLY HA3 H 3.819 0.000 1 628 63 63 GLY C C 174.980 0.000 1 629 63 63 GLY CA C 47.273 0.000 1 630 63 63 GLY N N 107.027 0.021 1 631 64 64 GLY H H 9.169 0.000 1 632 64 64 GLY HA2 H 3.920 0.000 1 633 64 64 GLY HA3 H 3.920 0.000 1 634 64 64 GLY CA C 45.240 0.000 1 635 64 64 GLY N N 114.809 0.000 1 636 65 65 ASN H H 8.364 0.000 1 637 65 65 ASN HA H 4.564 0.000 1 638 65 65 ASN HB2 H 2.655 0.000 1 639 65 65 ASN HB3 H 2.655 0.000 1 640 65 65 ASN CA C 54.332 0.000 1 641 65 65 ASN CB C 40.936 0.000 1 642 65 65 ASN N N 120.231 0.000 1 643 66 66 PRO HA H 4.735 0.000 1 644 66 66 PRO HB2 H 2.461 0.000 2 645 66 66 PRO HB3 H 1.857 0.000 2 646 66 66 PRO HD2 H 3.775 0.000 2 647 66 66 PRO HD3 H 3.716 0.000 2 648 66 66 PRO C C 174.315 0.000 1 649 66 66 PRO CA C 63.216 0.000 1 650 66 66 PRO CB C 27.528 0.000 1 651 66 66 PRO CD C 50.397 0.000 1 652 67 67 VAL H H 8.369 0.003 1 653 67 67 VAL HA H 4.512 0.004 1 654 67 67 VAL HB H 1.745 0.005 1 655 67 67 VAL HG1 H 0.915 0.014 2 656 67 67 VAL HG2 H 0.608 0.008 2 657 67 67 VAL C C 172.952 0.000 1 658 67 67 VAL CA C 60.822 0.000 1 659 67 67 VAL CB C 35.500 0.000 1 660 67 67 VAL CG1 C 22.469 0.000 2 661 67 67 VAL CG2 C 21.780 0.000 2 662 67 67 VAL N N 125.402 0.039 1 663 68 68 ALA H H 8.889 0.003 1 664 68 68 ALA HA H 4.615 0.016 1 665 68 68 ALA HB H 1.167 0.008 1 666 68 68 ALA C C 175.531 0.000 1 667 68 68 ALA CA C 49.822 0.000 1 668 68 68 ALA CB C 21.554 0.031 1 669 68 68 ALA N N 128.462 0.024 1 670 69 69 PHE H H 7.868 0.005 1 671 69 69 PHE HA H 5.824 0.009 1 672 69 69 PHE HB2 H 2.545 0.007 2 673 69 69 PHE HB3 H 2.545 0.008 2 674 69 69 PHE HD1 H 6.840 0.002 3 675 69 69 PHE HD2 H 6.588 0.003 3 676 69 69 PHE HE1 H 7.210 0.029 3 677 69 69 PHE HE2 H 7.002 0.000 3 678 69 69 PHE C C 173.585 0.000 1 679 69 69 PHE CA C 54.804 0.005 1 680 69 69 PHE CB C 43.532 0.064 1 681 69 69 PHE CD2 C 132.462 0.077 3 682 69 69 PHE CE2 C 130.169 0.000 3 683 69 69 PHE N N 112.718 0.037 1 684 70 70 ARG H H 8.553 0.009 1 685 70 70 ARG HA H 4.508 0.021 1 686 70 70 ARG HB2 H 1.681 0.002 2 687 70 70 ARG HB3 H 1.700 0.025 2 688 70 70 ARG HG2 H 1.426 0.007 2 689 70 70 ARG HG3 H 1.521 0.000 2 690 70 70 ARG HD2 H 3.078 0.016 2 691 70 70 ARG HD3 H 3.081 0.013 2 692 70 70 ARG C C 174.091 0.000 1 693 70 70 ARG CA C 54.865 0.000 1 694 70 70 ARG CB C 33.247 0.035 1 695 70 70 ARG CG C 27.051 0.000 1 696 70 70 ARG CD C 43.137 0.000 1 697 70 70 ARG N N 118.938 0.077 1 698 71 71 LEU H H 8.979 0.008 1 699 71 71 LEU HA H 5.022 0.0 1 700 71 71 LEU HB2 H 1.724 0.017 2 701 71 71 LEU HB3 H 1.539 0.011 2 702 71 71 LEU HD1 H 0.941 0.002 2 703 71 71 LEU HD2 H 0.823 0.007 2 704 71 71 LEU C C 176.714 0.000 1 705 71 71 LEU CA C 53.996 0.000 1 706 71 71 LEU CB C 41.598 0.000 1 707 71 71 LEU CG C 28.035 0.000 1 708 71 71 LEU CD1 C 25.680 0.000 2 709 71 71 LEU CD2 C 25.350 0.000 2 710 71 71 LEU N N 124.795 0.05 1 711 72 72 GLN H H 8.941 0.007 1 712 72 72 GLN HA H 4.922 0.0 1 713 72 72 GLN HB3 H 1.933 0.013 1 714 72 72 GLN HG2 H 2.317 0.001 2 715 72 72 GLN HG3 H 2.178 0.000 2 716 72 72 GLN CA C 53.357 0.000 1 717 72 72 GLN CB C 29.515 0.000 1 718 72 72 GLN N N 123.489 0.027 1 719 73 73 PRO HA H 4.373 0.004 1 720 73 73 PRO HB2 H 2.407 0.007 1 721 73 73 PRO HB3 H 2.407 0.007 1 722 73 73 PRO HG2 H 2.032 0.003 2 723 73 73 PRO HG3 H 1.926 0.000 2 724 73 73 PRO HD2 H 3.868 0.000 2 725 73 73 PRO HD3 H 3.711 0.000 2 726 73 73 PRO C C 176.277 0.000 1 727 73 73 PRO CA C 64.198 0.000 1 728 73 73 PRO CB C 31.981 0.000 1 729 73 73 PRO CG C 28.614 0.000 1 730 73 73 PRO CD C 50.544 0.000 1 731 74 74 GLN H H 8.644 0.003 1 732 74 74 GLN HA H 4.143 0.002 1 733 74 74 GLN HG2 H 2.320 0.003 2 734 74 74 GLN HG3 H 2.216 0.001 2 735 74 74 GLN C C 176.582 0.000 1 736 74 74 GLN CA C 56.343 0.000 1 737 74 74 GLN CB C 26.681 0.000 1 738 74 74 GLN CG C 33.579 0.000 1 739 74 74 GLN N N 114.378 0.036 1 740 75 75 GLY H H 8.341 0.002 1 741 75 75 GLY HA2 H 4.252 0.003 2 742 75 75 GLY HA3 H 3.817 0.003 2 743 75 75 GLY C C 173.573 0.000 1 744 75 75 GLY CA C 46.649 0.000 1 745 75 75 GLY N N 106.931 0.038 1 746 76 76 GLN H H 7.158 0.009 1 747 76 76 GLN HA H 5.009 0.002 1 748 76 76 GLN HB2 H 1.828 0.01 2 749 76 76 GLN HB3 H 1.824 0.015 2 750 76 76 GLN HG2 H 2.194 0.017 2 751 76 76 GLN HG3 H 2.200 0.025 2 752 76 76 GLN C C 174.370 0.000 1 753 76 76 GLN CA C 53.708 0.000 1 754 76 76 GLN CB C 30.914 0.000 1 755 76 76 GLN CG C 33.648 0.102 1 756 76 76 GLN N N 117.384 0.04 1 757 77 77 ILE H H 9.088 0.002 1 758 77 77 ILE HA H 4.543 0.001 1 759 77 77 ILE HB H 1.700 0.014 1 760 77 77 ILE HG2 H 0.693 0.006 1 761 77 77 ILE HD1 H 0.821 0.013 1 762 77 77 ILE C C 174.591 0.000 1 763 77 77 ILE CA C 54.893 0.000 1 764 77 77 ILE CB C 40.210 0.000 1 765 77 77 ILE CG1 C 27.702 0.000 1 766 77 77 ILE CG2 C 18.188 0.000 1 767 77 77 ILE CD1 C 14.644 0.079 1 768 77 77 ILE N N 124.394 0.05 1 769 78 78 VAL H H 9.007 0.007 1 770 78 78 VAL HA H 4.818 0.008 1 771 78 78 VAL HB H 1.905 0.007 1 772 78 78 VAL HG1 H 0.882 0.036 2 773 78 78 VAL HG2 H 0.827 0.015 2 774 78 78 VAL C C 176.446 0.000 1 775 78 78 VAL CA C 61.704 0.000 1 776 78 78 VAL CB C 33.636 0.000 1 777 78 78 VAL CG1 C 21.509 0.000 2 778 78 78 VAL CG2 C 20.858 0.06 2 779 78 78 VAL N N 126.759 0.016 1 780 79 79 LEU H H 8.601 0.02 1 781 79 79 LEU HA H 5.477 0.004 1 782 79 79 LEU HB2 H 1.747 0.015 2 783 79 79 LEU HB3 H 1.361 0.01 2 784 79 79 LEU HG H 1.581 0.012 1 785 79 79 LEU HD1 H 0.725 0.011 2 786 79 79 LEU HD2 H 0.718 0.02 2 787 79 79 LEU C C 174.955 0.000 1 788 79 79 LEU CA C 52.905 0.028 1 789 79 79 LEU CB C 43.365 0.031 1 790 79 79 LEU CG C 27.055 0.000 1 791 79 79 LEU CD1 C 25.581 0.000 2 792 79 79 LEU CD2 C 22.917 0.000 2 793 79 79 LEU N N 128.609 0.01 1 794 80 80 SER H H 8.728 0.004 1 795 80 80 SER HA H 4.689 0.014 1 796 80 80 SER HB2 H 3.802 0.032 2 797 80 80 SER HB3 H 3.769 0.000 2 798 80 80 SER C C 173.122 0.000 1 799 80 80 SER CA C 57.083 0.000 1 800 80 80 SER CB C 65.921 0.000 1 801 80 80 SER N N 114.127 0.024 1 802 81 81 ARG H H 8.849 0.008 1 803 81 81 ARG HA H 4.367 0.01 1 804 81 81 ARG HB2 H 1.863 0.013 2 805 81 81 ARG HB3 H 1.759 0.007 2 806 81 81 ARG HD2 H 3.271 0.005 1 807 81 81 ARG HD3 H 3.271 0.005 1 808 81 81 ARG C C 176.655 0.000 1 809 81 81 ARG CA C 56.161 0.086 1 810 81 81 ARG CB C 30.780 0.055 1 811 81 81 ARG CG C 27.494 0.000 1 812 81 81 ARG CD C 43.150 0.000 1 813 81 81 ARG N N 120.664 0.065 1 814 82 82 LEU H H 7.757 0.003 1 815 82 82 LEU HA H 4.379 0.009 1 816 82 82 LEU HB2 H 1.447 0.008 2 817 82 82 LEU HB3 H 1.168 0.003 2 818 82 82 LEU HD1 H 0.820 0.005 2 819 82 82 LEU HD2 H 0.826 0.000 2 820 82 82 LEU CA C 52.638 0.000 1 821 82 82 LEU CB C 42.317 0.106 1 822 82 82 LEU N N 125.524 0.05 1 823 83 83 PRO HA H 4.431 0.000 1 824 83 83 PRO HB2 H 2.229 0.007 2 825 83 83 PRO HB3 H 1.863 0.015 2 826 83 83 PRO HG2 H 1.943 0.008 1 827 83 83 PRO HG3 H 1.943 0.008 1 828 83 83 PRO HD2 H 3.580 0.006 2 829 83 83 PRO HD3 H 3.812 0.007 2 830 83 83 PRO C C 176.741 0.000 1 831 83 83 PRO CA C 63.147 0.000 1 832 83 83 PRO CB C 31.704 0.222 1 833 83 83 PRO CG C 27.424 0.000 1 834 83 83 PRO CD C 50.594 0.098 1 835 84 84 THR H H 8.097 0.006 1 836 84 84 THR HA H 4.254 0.001 1 837 84 84 THR HB H 4.167 0.000 1 838 84 84 THR HG1 H 4.389 0.000 1 839 84 84 THR HG2 H 1.173 0.0 1 840 84 84 THR C C 174.332 0.000 1 841 84 84 THR CA C 61.332 0.000 1 842 84 84 THR CB C 69.977 0.000 1 843 84 84 THR CG2 C 21.589 0.031 1 844 84 84 THR N N 114.079 0.036 1 845 85 85 ALA H H 8.366 0.0 1 846 85 85 ALA HA H 4.291 0.000 1 847 85 85 ALA HB H 1.343 0.000 1 848 85 85 ALA C C 177.346 0.000 1 849 85 85 ALA CA C 52.493 0.000 1 850 85 85 ALA CB C 19.048 0.000 1 851 85 85 ALA N N 126.386 0.01 1 852 86 86 ASN H H 8.431 0.001 1 853 86 86 ASN HA H 4.670 0.000 1 854 86 86 ASN HB2 H 2.790 0.000 2 855 86 86 ASN HB3 H 2.697 0.000 2 856 86 86 ASN C C 175.797 0.000 1 857 86 86 ASN CA C 53.270 0.000 1 858 86 86 ASN CB C 39.026 0.000 1 859 86 86 ASN N N 118.320 0.000 1 860 87 87 GLY H H 8.344 0.001 1 861 87 87 GLY HA2 H 3.907 0.000 1 862 87 87 GLY HA3 H 3.907 0.000 1 863 87 87 GLY C C 174.080 0.000 1 864 87 87 GLY CA C 45.459 0.000 1 865 87 87 GLY N N 109.758 0.02 1 866 88 88 ASP H H 8.246 0.000 1 867 88 88 ASP HA H 4.595 0.003 1 868 88 88 ASP HB2 H 2.650 0.000 2 869 88 88 ASP HB3 H 2.655 0.000 2 870 88 88 ASP C C 177.071 0.000 1 871 88 88 ASP CA C 54.367 0.000 1 872 88 88 ASP CB C 40.787 0.000 1 873 88 88 ASP N N 120.469 0.000 1 874 89 89 GLY H H 8.471 0.002 1 875 89 89 GLY HA2 H 3.907 0.009 2 876 89 89 GLY HA3 H 3.898 0.000 2 877 89 89 GLY C C 174.997 0.000 1 878 89 89 GLY CA C 45.560 0.000 1 879 89 89 GLY N N 109.802 0.055 1 880 90 90 GLY H H 8.300 0.000 1 881 90 90 GLY HA2 H 3.750 0.000 1 882 90 90 GLY HA3 H 3.750 0.000 1 883 90 90 GLY C C 173.997 0.000 1 884 90 90 GLY CA C 45.231 0.000 1 885 90 90 GLY N N 108.958 0.000 1 886 91 91 ALA H H 8.111 0.002 1 887 91 91 ALA HA H 4.240 0.000 1 888 91 91 ALA HB H 1.328 0.000 1 889 91 91 ALA C C 176.333 0.000 1 890 91 91 ALA CA C 52.590 0.000 1 891 91 91 ALA CB C 19.021 0.000 1 892 91 91 ALA N N 123.614 0.017 1 893 92 92 LEU H H 8.164 0.000 1 894 92 92 LEU HA H 4.257 0.01 1 895 92 92 LEU HB2 H 1.563 0.000 2 896 92 92 LEU HB3 H 1.589 0.000 2 897 92 92 LEU HD1 H 0.837 0.000 1 898 92 92 LEU HD2 H 0.837 0.000 1 899 92 92 LEU C C 177.110 0.000 1 900 92 92 LEU CA C 55.281 0.000 1 901 92 92 LEU CB C 42.014 0.085 1 902 92 92 LEU CG C 26.866 0.000 1 903 92 92 LEU CD1 C 24.852 0.000 2 904 92 92 LEU CD2 C 23.511 0.000 2 905 92 92 LEU N N 121.372 0.01 1 906 93 93 ALA H H 8.191 0.0 1 907 93 93 ALA HA H 4.259 0.005 1 908 93 93 ALA HB H 1.331 0.000 1 909 93 93 ALA C C 177.767 0.000 1 910 93 93 ALA CA C 51.746 0.000 1 911 93 93 ALA CB C 19.021 0.000 1 912 93 93 ALA N N 124.978 0.000 1 913 94 94 LEU H H 8.162 0.001 1 914 94 94 LEU HA H 4.255 0.000 1 915 94 94 LEU HD1 H 0.837 0.000 1 916 94 94 LEU HD2 H 0.837 0.000 1 917 94 94 LEU C C 177.196 0.000 1 918 94 94 LEU CA C 55.092 0.000 1 919 94 94 LEU CB C 42.351 0.000 1 920 94 94 LEU CG C 26.881 0.000 1 921 94 94 LEU CD1 C 24.916 0.000 2 922 94 94 LEU CD2 C 23.401 0.000 2 923 94 94 LEU N N 121.329 0.044 1 924 95 95 ASP H H 8.277 0.012 1 925 95 95 ASP HA H 4.547 0.025 1 926 95 95 ASP HB2 H 2.644 0.002 1 927 95 95 ASP HB3 H 2.644 0.002 1 928 95 95 ASP C C 176.502 0.000 1 929 95 95 ASP CA C 54.464 0.000 1 930 95 95 ASP CB C 40.787 0.000 1 931 95 95 ASP N N 120.405 0.049 1 932 96 96 SER H H 8.124 0.003 1 933 96 96 SER HA H 4.334 0.000 1 934 96 96 SER HB2 H 3.855 0.000 1 935 96 96 SER HB3 H 3.855 0.000 1 936 96 96 SER C C 174.715 0.000 1 937 96 96 SER CA C 58.539 0.000 1 938 96 96 SER CB C 63.576 0.000 1 939 96 96 SER N N 115.671 0.039 1 940 97 97 LEU H H 8.181 0.001 1 941 97 97 LEU HA H 4.328 0.0 1 942 97 97 LEU HB2 H 1.683 0.000 1 943 97 97 LEU HB3 H 1.683 0.000 1 944 97 97 LEU HD1 H 0.826 0.008 2 945 97 97 LEU HD2 H 0.829 0.000 2 946 97 97 LEU C C 178.377 0.000 1 947 97 97 LEU CA C 56.161 0.000 1 948 97 97 LEU CB C 41.818 0.000 1 949 97 97 LEU CG C 26.778 0.000 1 950 97 97 LEU CD1 C 24.940 0.000 2 951 97 97 LEU CD2 C 23.345 0.000 2 952 97 97 LEU N N 123.123 0.019 1 953 98 98 THR H H 8.044 0.001 1 954 98 98 THR HA H 4.225 0.001 1 955 98 98 THR HB H 4.118 0.001 1 956 98 98 THR HG2 H 1.138 0.001 1 957 98 98 THR C C 174.583 0.000 1 958 98 98 THR CA C 62.508 0.000 1 959 98 98 THR CB C 69.611 0.000 1 960 98 98 THR N N 115.380 0.025 1 961 99 99 VAL H H 8.072 0.001 1 962 99 99 VAL HA H 4.028 0.004 1 963 99 99 VAL HB H 2.011 0.018 1 964 99 99 VAL HG1 H 0.880 0.007 2 965 99 99 VAL HG2 H 0.881 0.007 2 966 99 99 VAL C C 176.180 0.000 1 967 99 99 VAL CA C 62.339 0.015 1 968 99 99 VAL CB C 32.660 0.000 1 969 99 99 VAL CG1 C 20.903 0.000 2 970 99 99 VAL CG2 C 21.022 0.000 2 971 99 99 VAL N N 123.109 0.064 1 972 100 100 LEU H H 8.300 0.001 1 973 100 100 LEU HA H 4.283 0.021 1 974 100 100 LEU HB2 H 1.621 0.000 2 975 100 100 LEU HB3 H 1.570 0.035 2 976 100 100 LEU HG H 1.569 0.006 1 977 100 100 LEU HD1 H 0.846 0.023 2 978 100 100 LEU HD2 H 0.858 0.015 2 979 100 100 LEU C C 177.970 0.000 1 980 100 100 LEU CA C 55.399 0.118 1 981 100 100 LEU CB C 41.930 0.000 1 982 100 100 LEU CG C 26.962 0.000 1 983 100 100 LEU CD1 C 24.861 0.000 2 984 100 100 LEU CD2 C 23.390 0.000 2 985 100 100 LEU N N 125.698 0.027 1 986 101 101 GLY H H 8.349 0.000 1 987 101 101 GLY HA2 H 3.919 0.000 1 988 101 101 GLY HA3 H 3.919 0.000 1 989 101 101 GLY C C 174.024 0.000 1 990 101 101 GLY CA C 45.164 0.000 1 991 101 101 GLY N N 109.711 0.000 1 992 102 102 ALA H H 8.183 0.0 1 993 102 102 ALA HA H 4.255 0.000 1 994 102 102 ALA HB H 1.338 0.000 1 995 102 102 ALA C C 178.369 0.000 1 996 102 102 ALA CA C 52.638 0.000 1 997 102 102 ALA CB C 19.079 0.000 1 998 102 102 ALA N N 123.711 0.0 1 999 103 103 GLY H H 8.410 0.000 1 1000 103 103 GLY HA2 H 3.900 0.000 1 1001 103 103 GLY HA3 H 3.900 0.000 1 1002 103 103 GLY C C 174.739 0.000 1 1003 103 103 GLY CA C 45.164 0.000 1 1004 103 103 GLY N N 108.189 0.000 1 1005 104 104 GLY H H 8.237 0.000 1 1006 104 104 GLY HA2 H 3.910 0.000 1 1007 104 104 GLY HA3 H 3.910 0.000 1 1008 104 104 GLY C C 173.923 0.000 1 1009 104 104 GLY CA C 45.274 0.000 1 1010 104 104 GLY N N 108.568 0.000 1 1011 105 105 ASN H H 8.364 0.000 1 1012 105 105 ASN HA H 4.700 0.000 1 1013 105 105 ASN HB2 H 2.797 0.000 2 1014 105 105 ASN HB3 H 2.697 0.000 2 1015 105 105 ASN C C 174.895 0.000 1 1016 105 105 ASN CA C 53.211 0.000 1 1017 105 105 ASN CB C 38.908 0.000 1 1018 105 105 ASN N N 118.537 0.000 1 1019 106 106 ASN H H 8.426 0.000 1 1020 106 106 ASN HA H 4.680 0.000 1 1021 106 106 ASN HB2 H 2.804 0.006 2 1022 106 106 ASN HB3 H 2.690 0.000 2 1023 106 106 ASN HD21 H 7.929 0.002 1 1024 106 106 ASN HD22 H 7.245 0.003 1 1025 106 106 ASN C C 173.766 0.000 1 1026 106 106 ASN CA C 53.308 0.000 1 1027 106 106 ASN CB C 38.889 0.000 1 1028 106 106 ASN N N 119.459 0.000 1 1029 106 106 ASN ND2 N 116.075 0.144 1 1030 107 107 ALA H H 7.854 0.000 1 1031 107 107 ALA HA H 4.071 0.000 1 1032 107 107 ALA HB H 1.280 0.000 1 1033 107 107 ALA CA C 53.900 0.000 1 1034 107 107 ALA CB C 19.650 0.000 1 1035 107 107 ALA N N 129.526 0.000 1 stop_ save_