data_19008 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for SinR from Bacillus subtilis ; _BMRB_accession_number 19008 _BMRB_flat_file_name bmr19008.str _Entry_type original _Submission_date 2013-02-05 _Accession_date 2013-02-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stowe Sean D. . 2 Olson Andrew L. . 3 Cavanagh John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 496 "13C chemical shifts" 489 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2013-03-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical shift assignments and secondary structure prediction of the master biofilm regulator, SinR, from Bacillus subtilis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23475644 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stowe Sean D. . 2 Olson Andrew L. . 3 Losick Richard . . 4 Cavanagh John . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 8 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 155 _Page_last 158 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SinR_FL _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SinR_FL_1 $SinR_FL SinR_FL_2 $SinR_FL SinR_FL_3 $SinR_FL SinR_FL_4 $SinR_FL stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SinR_FL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SinR_FL _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MIGQRIKQYRKEKGYSLSEL AEKAGVAKSYLSSIERNLQT NPSIQFLEKVSAVLDVSVHT LLDEKHETEYDGQLDSEWEK LVRDAMTSGVSKKQFREFLD YQKWRKSQKEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ILE 3 3 GLY 4 4 GLN 5 5 ARG 6 6 ILE 7 7 LYS 8 8 GLN 9 9 TYR 10 10 ARG 11 11 LYS 12 12 GLU 13 13 LYS 14 14 GLY 15 15 TYR 16 16 SER 17 17 LEU 18 18 SER 19 19 GLU 20 20 LEU 21 21 ALA 22 22 GLU 23 23 LYS 24 24 ALA 25 25 GLY 26 26 VAL 27 27 ALA 28 28 LYS 29 29 SER 30 30 TYR 31 31 LEU 32 32 SER 33 33 SER 34 34 ILE 35 35 GLU 36 36 ARG 37 37 ASN 38 38 LEU 39 39 GLN 40 40 THR 41 41 ASN 42 42 PRO 43 43 SER 44 44 ILE 45 45 GLN 46 46 PHE 47 47 LEU 48 48 GLU 49 49 LYS 50 50 VAL 51 51 SER 52 52 ALA 53 53 VAL 54 54 LEU 55 55 ASP 56 56 VAL 57 57 SER 58 58 VAL 59 59 HIS 60 60 THR 61 61 LEU 62 62 LEU 63 63 ASP 64 64 GLU 65 65 LYS 66 66 HIS 67 67 GLU 68 68 THR 69 69 GLU 70 70 TYR 71 71 ASP 72 72 GLY 73 73 GLN 74 74 LEU 75 75 ASP 76 76 SER 77 77 GLU 78 78 TRP 79 79 GLU 80 80 LYS 81 81 LEU 82 82 VAL 83 83 ARG 84 84 ASP 85 85 ALA 86 86 MET 87 87 THR 88 88 SER 89 89 GLY 90 90 VAL 91 91 SER 92 92 LYS 93 93 LYS 94 94 GLN 95 95 PHE 96 96 ARG 97 97 GLU 98 98 PHE 99 99 LEU 100 100 ASP 101 101 TYR 102 102 GLN 103 103 LYS 104 104 TRP 105 105 ARG 106 106 LYS 107 107 SER 108 108 GLN 109 109 LYS 110 110 GLU 111 111 GLU 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 1B0N "Sinr ProteinSINI PROTEIN COMPLEX" 100.00 111 100.00 100.00 5.47e-73 PDB 3QQ6 "The N-Terminal Dna Binding Domain Of Sinr From Bacillus Subtilis" 62.16 78 100.00 100.00 3.00e-40 PDB 3ZKC "Crystal Structure Of The Master Regulator For Biofilm Formation Sinr In Complex With Dna." 100.00 111 100.00 100.00 5.47e-73 DBJ BAA12542 "SinR [Bacillus subtilis]" 100.00 111 100.00 100.00 5.47e-73 DBJ BAI85980 "transcriptional regulator [Bacillus subtilis subsp. natto BEST195]" 100.00 113 99.10 100.00 1.98e-72 DBJ BAM52946 "transcriptional regulator [Synechocystis sp. PCC 6803]" 100.00 111 100.00 100.00 5.47e-73 DBJ BAM58520 "transcriptional regulator [Bacillus subtilis BEST7003]" 100.00 111 100.00 100.00 5.47e-73 DBJ GAK78309 "transcriptional regulator for post-exponential-phase response [Bacillus subtilis Miyagi-4]" 100.00 113 99.10 100.00 1.98e-72 EMBL CAB14392 "master regulator of biofilm formation [Bacillus subtilis subsp. subtilis str. 168]" 100.00 111 100.00 100.00 5.47e-73 EMBL CBI43490 "transcriptional regulator for post-exponential-phase response [Bacillus amyloliquefaciens DSM 7]" 100.00 113 97.30 100.00 2.25e-71 EMBL CCF05840 "HTH-type transcriptional regulator slrR [Bacillus methylotrophicus CAU B946]" 100.00 113 98.20 100.00 3.72e-72 EMBL CCG50467 "HTH-type transcriptional regulator slrR [Bacillus methylotrophicus YAU B9601-Y2]" 100.00 113 98.20 100.00 3.72e-72 EMBL CCP22253 "HTH-type transcriptional regulator sinR [Bacillus methylotrophicus UCMB5036]" 100.00 113 98.20 100.00 3.72e-72 GB AAA22757 "Sin regulatory protein (ttg start codon) [Bacillus subtilis]" 100.00 111 100.00 100.00 5.47e-73 GB ABS74654 "SinR [Bacillus amyloliquefaciens subsp. plantarum str. FZB42]" 100.00 113 98.20 100.00 3.72e-72 GB ADM38475 "transcriptional regulator for post-exponential-phase response [Bacillus subtilis subsp. spizizenii str. W23]" 100.00 111 100.00 100.00 5.47e-73 GB ADP33055 "transcriptional regulator SinR [Bacillus atrophaeus 1942]" 100.00 111 98.20 100.00 5.47e-72 GB ADV93205 "transcriptional regulator SinR [Bacillus subtilis BSn5]" 100.00 111 100.00 100.00 5.47e-73 REF NP_390341 "XRE family transcriptional regulator [Bacillus subtilis subsp. subtilis str. 168]" 100.00 111 100.00 100.00 5.47e-73 REF WP_003226345 "transcriptional regulator [Bacillus subtilis]" 100.00 111 100.00 100.00 5.47e-73 REF WP_003230185 "MULTISPECIES: transcriptional regulator [Bacillales]" 100.00 113 99.10 100.00 1.98e-72 REF WP_010789193 "MULTISPECIES: transcriptional regulator [Bacillus]" 100.00 113 98.20 100.00 3.72e-72 REF WP_013352861 "MULTISPECIES: transcriptional regulator [Bacillus subtilis group]" 100.00 113 97.30 100.00 2.25e-71 SP P06533 "RecName: Full=HTH-type transcriptional regulator SinR" 100.00 111 100.00 100.00 5.47e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SinR_FL Firmicutes 1423 Bacteria . Bacillus subtilis 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 $SinR_FL 'recombinant technology' . Escherichia coli . pET22b 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 $SinR_FL 450 uM '[U-98% 13C; U-98% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SinR_FL 450 uM '[U-98% 13C; U-98% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Eghbalnia, Wang, Bahrami, Assadi, and Markley' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_2 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_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 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' 220 . mM pH 6.0 . pH pressure 1 . atm temperature 310 . 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 C(CO)NH' '3D HNCO' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D H(CCO)NH' '2D 1H-15N TROSY-HSQC' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SinR_FL_1 _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 ILE HA H 4.213 0.0050 1 2 2 2 ILE HB H 2.097 0.0050 1 3 2 2 ILE HG12 H 1.822 0.0050 1 4 2 2 ILE HG2 H 1.095 0.0050 1 5 2 2 ILE HD1 H 1.108 0.0050 1 6 2 2 ILE C C 177.052 0.0500 1 7 2 2 ILE CA C 65.684 0.0500 1 8 2 2 ILE CB C 39.783 0.0500 1 9 2 2 ILE CG1 C 30.64 0.0500 1 10 2 2 ILE CG2 C 18.832 0.0500 1 11 2 2 ILE CD1 C 16.163 0.0500 1 12 3 3 GLY H H 9.033 0.0050 1 13 3 3 GLY HA2 H 4.451 0.0050 1 14 3 3 GLY C C 175.152 0.0500 1 15 3 3 GLY CA C 50.332 0.0500 1 16 3 3 GLY N N 110.015 0.0500 1 17 4 4 GLN H H 7.604 0.0050 1 18 4 4 GLN HA H 4.26 0.0050 1 19 4 4 GLN HB2 H 2.372 0.0050 1 20 4 4 GLN HG2 H 2.645 0.0050 1 21 4 4 GLN C C 178.466 0.0500 1 22 4 4 GLN CA C 59.957 0.0500 1 23 4 4 GLN CB C 29.636 0.0500 1 24 4 4 GLN CG C 35.462 0.0500 1 25 4 4 GLN N N 119.099 0.0500 1 26 5 5 ARG H H 7.769 0.0050 1 27 5 5 ARG HA H 4.252 0.0050 1 28 5 5 ARG HB2 H 2.358 0.0050 1 29 5 5 ARG HG2 H 2.053 0.0050 1 30 5 5 ARG HD2 H 3.494 0.0050 1 31 5 5 ARG C C 177.728 0.0500 1 32 5 5 ARG CA C 60.313 0.0500 1 33 5 5 ARG CB C 31.566 0.0500 1 34 5 5 ARG CG C 29.422 0.0500 1 35 5 5 ARG CD C 44.651 0.0500 1 36 5 5 ARG N N 120.339 0.0500 1 37 6 6 ILE H H 8.399 0.0050 1 38 6 6 ILE HA H 3.605 0.0050 1 39 6 6 ILE HB H 2.072 0.0050 1 40 6 6 ILE HG12 H 2.064 0.0050 1 41 6 6 ILE HG2 H 1.124 0.0050 1 42 6 6 ILE HD1 H 1.04 0.0050 1 43 6 6 ILE C C 176.259 0.0500 1 44 6 6 ILE CA C 68.153 0.0500 1 45 6 6 ILE CB C 39.239 0.0500 1 46 6 6 ILE CG1 C 31.734 0.0500 1 47 6 6 ILE CG2 C 17.891 0.0500 1 48 6 6 ILE CD1 C 15.289 0.0500 1 49 6 6 ILE N N 119.469 0.0500 1 50 7 7 LYS H H 7.965 0.0050 1 51 7 7 LYS HA H 4.095 0.0050 1 52 7 7 LYS HB2 H 1.981 0.0050 1 53 7 7 LYS HG2 H 1.64 0.0050 1 54 7 7 LYS HD2 H 1.84 0.0050 1 55 7 7 LYS HE2 H 3.08 0.0050 1 56 7 7 LYS C C 176.671 0.0500 1 57 7 7 LYS CA C 61.737 0.0500 1 58 7 7 LYS CB C 34.412 0.0500 1 59 7 7 LYS CG C 26.502 0.0500 1 60 7 7 LYS CD C 31.483 0.0500 1 61 7 7 LYS CE C 43.366 0.0500 1 62 7 7 LYS N N 119.787 0.0500 1 63 8 8 GLN H H 8.052 0.0050 1 64 8 8 GLN HA H 4.048 0.0050 1 65 8 8 GLN HB2 H 2.259 0.0050 1 66 8 8 GLN HG2 H 2.351 0.0050 1 67 8 8 GLN C C 179.018 0.0500 1 68 8 8 GLN CA C 60.336 0.0500 1 69 8 8 GLN CB C 29.357 0.0500 1 70 8 8 GLN CG C 33.999 0.0500 1 71 8 8 GLN N N 118.494 0.0500 1 72 9 9 TYR H H 8.413 0.0050 1 73 9 9 TYR HA H 4.469 0.0050 1 74 9 9 TYR HB2 H 3.204 0.0050 1 75 9 9 TYR HD1 H 7.298 0.0050 1 76 9 9 TYR HE1 H 6.822 0.0050 1 77 9 9 TYR C C 178.229 0.0500 1 78 9 9 TYR CA C 63.479 0.0500 1 79 9 9 TYR CB C 39.562 0.0500 1 80 9 9 TYR CD1 C 134.398 0.0500 1 81 9 9 TYR CE1 C 119.336 0.0500 1 82 9 9 TYR N N 118.598 0.0500 1 83 10 10 ARG H H 9.324 0.0050 1 84 10 10 ARG HA H 4.139 0.0050 1 85 10 10 ARG HB2 H 2.373 0.0050 1 86 10 10 ARG HG2 H 1.936 0.0050 1 87 10 10 ARG HD2 H 3.09 0.0050 1 88 10 10 ARG C C 178.239 0.0500 1 89 10 10 ARG CA C 62.224 0.0500 1 90 10 10 ARG CB C 30.518 0.0500 1 91 10 10 ARG CG C 30.392 0.0500 1 92 10 10 ARG CD C 43.577 0.0500 1 93 10 10 ARG N N 122.661 0.0500 1 94 11 11 LYS H H 8.468 0.0050 1 95 11 11 LYS HA H 4.251 0.0050 1 96 11 11 LYS HB2 H 2.052 0.0050 1 97 11 11 LYS HG2 H 1.864 0.0050 1 98 11 11 LYS HD2 H 1.855 0.0050 1 99 11 11 LYS HE2 H 3.1 0.0050 1 100 11 11 LYS C C 180.393 0.0500 1 101 11 11 LYS CA C 60.831 0.0500 1 102 11 11 LYS CB C 32.831 0.0500 1 103 11 11 LYS CG C 27.083 0.0500 1 104 11 11 LYS CD C 30.541 0.0500 1 105 11 11 LYS CE C 43.053 0.0500 1 106 11 11 LYS N N 120.55 0.0500 1 107 12 12 GLU H H 8.177 0.0050 1 108 12 12 GLU HA H 4.143 0.0050 1 109 12 12 GLU HB2 H 2.313 0.0050 1 110 12 12 GLU HG2 H 2.601 0.0050 1 111 12 12 GLU C C 178.342 0.0500 1 112 12 12 GLU CA C 60.655 0.0500 1 113 12 12 GLU CB C 30.8 0.0500 1 114 12 12 GLU CG C 37.593 0.0500 1 115 12 12 GLU N N 121.289 0.0500 1 116 13 13 LYS H H 7.573 0.0050 1 117 13 13 LYS HA H 4.255 0.0050 1 118 13 13 LYS HB2 H 1.75 0.0050 1 119 13 13 LYS HG2 H 1.717 0.0050 1 120 13 13 LYS HD2 H 2.003 0.0050 1 121 13 13 LYS HE2 H 3.183 0.0050 1 122 13 13 LYS C C 176.225 0.0500 1 123 13 13 LYS CA C 56.83 0.0500 1 124 13 13 LYS CB C 34.155 0.0500 1 125 13 13 LYS CG C 26.754 0.0500 1 126 13 13 LYS CD C 29.715 0.0500 1 127 13 13 LYS CE C 43.318 0.0500 1 128 13 13 LYS N N 116.518 0.0500 1 129 14 14 GLY H H 7.856 0.0050 1 130 14 14 GLY HA2 H 4.127 0.0050 1 131 14 14 GLY C C 174.363 0.0500 1 132 14 14 GLY CA C 46.961 0.0500 1 133 14 14 GLY N N 107.631 0.0500 1 134 15 15 TYR H H 7.573 0.0050 1 135 15 15 TYR HA H 5.363 0.0050 1 136 15 15 TYR HB2 H 3.366 0.0050 1 137 15 15 TYR HD1 H 6.993 0.0050 1 138 15 15 TYR HE1 H 6.885 0.0050 1 139 15 15 TYR C C 177.026 0.0500 1 140 15 15 TYR CA C 56.235 0.0500 1 141 15 15 TYR CB C 41.64 0.0500 1 142 15 15 TYR CD1 C 132.697 0.0500 1 143 15 15 TYR CE1 C 121.28 0.0500 1 144 15 15 TYR N N 118.44 0.0500 1 145 16 16 SER H H 9.442 0.0050 1 146 16 16 SER HA H 4.67 0.0050 1 147 16 16 SER HB2 H 4.22 0.0050 1 148 16 16 SER C C 174.625 0.0500 1 149 16 16 SER CA C 58.654 0.0500 1 150 16 16 SER CB C 66.561 0.0500 1 151 16 16 SER N N 121.421 0.0500 1 152 17 17 LEU H H 9.096 0.0050 1 153 17 17 LEU HA H 3.962 0.0050 1 154 17 17 LEU HB2 H 1.938 0.0050 1 155 17 17 LEU HG H 1.708 0.0050 1 156 17 17 LEU HD1 H 1.045 0.0050 1 157 17 17 LEU HD2 H 0.999 0.0050 1 158 17 17 LEU C C 178.565 0.0500 1 159 17 17 LEU CA C 61.385 0.0500 1 160 17 17 LEU CB C 44.024 0.0500 1 161 17 17 LEU CG C 29.432 0.0500 1 162 17 17 LEU CD1 C 26.84 0.0500 1 163 17 17 LEU CD2 C 25.966 0.0500 1 164 17 17 LEU N N 124.927 0.0500 1 165 18 18 SER H H 8.539 0.0050 1 166 18 18 SER HA H 4.075 0.0050 1 167 18 18 SER HB2 H 4.063 0.0050 1 168 18 18 SER C C 176.439 0.0500 1 169 18 18 SER CA C 63.267 0.0500 1 170 18 18 SER CB C 63.87 0.0500 1 171 18 18 SER N N 113.178 0.0500 1 172 19 19 GLU H H 7.989 0.0050 1 173 19 19 GLU HA H 4.183 0.0050 1 174 19 19 GLU HB2 H 2.366 0.0050 1 175 19 19 GLU HG2 H 2.41 0.0050 1 176 19 19 GLU C C 178.49 0.0500 1 177 19 19 GLU CA C 60.506 0.0500 1 178 19 19 GLU CB C 31.618 0.0500 1 179 19 19 GLU CG C 38.581 0.0500 1 180 19 19 GLU N N 122.922 0.0500 1 181 20 20 LEU H H 8.327 0.0050 1 182 20 20 LEU HA H 3.955 0.0050 1 183 20 20 LEU HB2 H 2.08 0.0050 1 184 20 20 LEU HG H 1.586 0.0050 1 185 20 20 LEU HD1 H 1.076 0.0050 1 186 20 20 LEU HD2 H 1.04 0.0050 1 187 20 20 LEU C C 176.952 0.0500 1 188 20 20 LEU CA C 59.443 0.0500 1 189 20 20 LEU CB C 41.907 0.0500 1 190 20 20 LEU CG C 28.747 0.0500 1 191 20 20 LEU CD1 C 28.747 0.0500 1 192 20 20 LEU CD2 C 25.078 0.0500 1 193 20 20 LEU N N 119.207 0.0500 1 194 21 21 ALA H H 8.287 0.0050 1 195 21 21 ALA HA H 3.967 0.0050 1 196 21 21 ALA HB H 1.65 0.0050 1 197 21 21 ALA C C 178.917 0.0500 1 198 21 21 ALA CA C 57.226 0.0500 1 199 21 21 ALA CB C 18.509 0.0500 1 200 21 21 ALA N N 120.654 0.0500 1 201 22 22 GLU H H 8.17 0.0050 1 202 22 22 GLU HA H 4.195 0.0050 1 203 22 22 GLU HB2 H 2.277 0.0050 1 204 22 22 GLU HG2 H 2.51 0.0050 1 205 22 22 GLU C C 179.696 0.0500 1 206 22 22 GLU CA C 60.487 0.0500 1 207 22 22 GLU CB C 31.195 0.0500 1 208 22 22 GLU CG C 37.938 0.0500 1 209 22 22 GLU N N 117.519 0.0500 1 210 23 23 LYS H H 8.381 0.0050 1 211 23 23 LYS HA H 4.15 0.0050 1 212 23 23 LYS HB2 H 1.872 0.0050 1 213 23 23 LYS HG2 H 1.708 0.0050 1 214 23 23 LYS HD2 H 1.592 0.0050 1 215 23 23 LYS HE2 H 2.97 0.0050 1 216 23 23 LYS C C 177.868 0.0500 1 217 23 23 LYS CA C 60.376 0.0500 1 218 23 23 LYS CB C 34.683 0.0500 1 219 23 23 LYS CG C 27.576 0.0500 1 220 23 23 LYS CD C 30.311 0.0500 1 221 23 23 LYS CE C 43.318 0.0500 1 222 23 23 LYS N N 119.612 0.0500 1 223 24 24 ALA H H 8.594 0.0050 1 224 24 24 ALA HA H 4.275 0.0050 1 225 24 24 ALA HB H 1.343 0.0050 1 226 24 24 ALA C C 176.487 0.0500 1 227 24 24 ALA CA C 53.645 0.0500 1 228 24 24 ALA CB C 20.539 0.0500 1 229 24 24 ALA N N 118.703 0.0500 1 230 25 25 GLY H H 7.954 0.0050 1 231 25 25 GLY HA2 H 4.062 0.0050 1 232 25 25 GLY C C 175.111 0.0500 1 233 25 25 GLY CA C 48.082 0.0500 1 234 25 25 GLY N N 108.392 0.0500 1 235 26 26 VAL H H 8.197 0.0050 1 236 26 26 VAL HA H 4.882 0.0050 1 237 26 26 VAL HB H 2.505 0.0050 1 238 26 26 VAL HG1 H 0.932 0.0050 1 239 26 26 VAL HG2 H 0.964 0.0050 1 240 26 26 VAL C C 173.936 0.0500 1 241 26 26 VAL CA C 59.439 0.0500 1 242 26 26 VAL CB C 36.393 0.0500 1 243 26 26 VAL CG1 C 19.999 0.0500 1 244 26 26 VAL CG2 C 22.878 0.0500 1 245 26 26 VAL N N 112.376 0.0500 1 246 27 27 ALA H H 8.696 0.0050 1 247 27 27 ALA HA H 4.509 0.0050 1 248 27 27 ALA HB H 1.65 0.0050 1 249 27 27 ALA C C 179.079 0.0500 1 250 27 27 ALA CA C 53.619 0.0500 1 251 27 27 ALA CB C 20.02 0.0500 1 252 27 27 ALA N N 124.412 0.0500 1 253 28 28 LYS H H 9.143 0.0050 1 254 28 28 LYS HA H 3.845 0.0050 1 255 28 28 LYS HB2 H 1.984 0.0050 1 256 28 28 LYS HG2 H 1.502 0.0050 1 257 28 28 LYS HD2 H 1.847 0.0050 1 258 28 28 LYS HE2 H 3.115 0.0050 1 259 28 28 LYS C C 178.058 0.0500 1 260 28 28 LYS CA C 62.03 0.0500 1 261 28 28 LYS CB C 33.498 0.0500 1 262 28 28 LYS CG C 26.795 0.0500 1 263 28 28 LYS CD C 31.03 0.0500 1 264 28 28 LYS CE C 43.202 0.0500 1 265 28 28 LYS N N 127.406 0.0500 1 266 29 29 SER H H 8.931 0.0050 1 267 29 29 SER HA H 4.285 0.0050 1 268 29 29 SER HB2 H 4.07 0.0050 1 269 29 29 SER C C 176.492 0.0500 1 270 29 29 SER CA C 62.317 0.0500 1 271 29 29 SER CB C 63.204 0.0500 1 272 29 29 SER N N 113.829 0.0500 1 273 30 30 TYR H H 7.078 0.0050 1 274 30 30 TYR HA H 4.445 0.0050 1 275 30 30 TYR HB2 H 3.318 0.0050 1 276 30 30 TYR HD1 H 6.97 0.0050 1 277 30 30 TYR HE1 H 6.284 0.0050 1 278 30 30 TYR C C 177.275 0.0500 1 279 30 30 TYR CA C 62.057 0.0500 1 280 30 30 TYR CB C 40.351 0.0500 1 281 30 30 TYR CD1 C 134.398 0.0500 1 282 30 30 TYR CE1 C 119.336 0.0500 1 283 30 30 TYR N N 125.163 0.0500 1 284 31 31 LEU H H 8.185 0.0050 1 285 31 31 LEU HA H 4.158 0.0050 1 286 31 31 LEU HB2 H 2.135 0.0050 1 287 31 31 LEU HG H 1.831 0.0050 1 288 31 31 LEU HD1 H 1.243 0.0050 1 289 31 31 LEU HD2 H 1.109 0.0050 1 290 31 31 LEU C C 177.654 0.0500 1 291 31 31 LEU CA C 59.704 0.0500 1 292 31 31 LEU CB C 43.202 0.0500 1 293 31 31 LEU CG C 28.669 0.0500 1 294 31 31 LEU CD1 C 24.682 0.0500 1 295 31 31 LEU CD2 C 29.139 0.0500 1 296 31 31 LEU N N 120.421 0.0500 1 297 32 32 SER H H 8.845 0.0050 1 298 32 32 SER HA H 4.15 0.0050 1 299 32 32 SER HB2 H 4.082 0.0050 1 300 32 32 SER C C 176.703 0.0500 1 301 32 32 SER CA C 62.8 0.0500 1 302 32 32 SER CB C 64.084 0.0500 1 303 32 32 SER N N 112.851 0.0500 1 304 33 33 SER H H 7.785 0.0050 1 305 33 33 SER HA H 4.2 0.0050 1 306 33 33 SER HB2 H 4.092 0.0050 1 307 33 33 SER C C 176.016 0.0500 1 308 33 33 SER CA C 63.887 0.0500 1 309 33 33 SER CB C 63.563 0.0500 1 310 33 33 SER N N 116.236 0.0500 1 311 34 34 ILE H H 7.981 0.0050 1 312 34 34 ILE HA H 4.158 0.0050 1 313 34 34 ILE HB H 2.196 0.0050 1 314 34 34 ILE HG12 H 0.984 0.0050 1 315 34 34 ILE HG2 H 0.986 0.0050 1 316 34 34 ILE HD1 H 0.238 0.0050 1 317 34 34 ILE C C 179.604 0.0500 1 318 34 34 ILE CA C 63.974 0.0500 1 319 34 34 ILE CB C 37.692 0.0500 1 320 34 34 ILE CG1 C 28.804 0.0500 1 321 34 34 ILE CG2 C 18.755 0.0500 1 322 34 34 ILE CD1 C 12.303 0.0500 1 323 34 34 ILE N N 124.018 0.0500 1 324 35 35 GLU H H 8.546 0.0050 1 325 35 35 GLU HA H 4.012 0.0050 1 326 35 35 GLU HB2 H 2.208 0.0050 1 327 35 35 GLU HG2 H 2.687 0.0050 1 328 35 35 GLU C C 177.6 0.0500 1 329 35 35 GLU CA C 62.276 0.0500 1 330 35 35 GLU CB C 31.344 0.0500 1 331 35 35 GLU CG C 38.655 0.0500 1 332 35 35 GLU N N 121.592 0.0500 1 333 36 36 ARG H H 7.769 0.0050 1 334 36 36 ARG HA H 4.404 0.0050 1 335 36 36 ARG HB2 H 2.218 0.0050 1 336 36 36 ARG HG2 H 2.022 0.0050 1 337 36 36 ARG HD2 H 3.27 0.0050 1 338 36 36 ARG C C 175.151 0.0500 1 339 36 36 ARG CA C 57.489 0.0500 1 340 36 36 ARG CB C 32.005 0.0500 1 341 36 36 ARG CG C 30.132 0.0500 1 342 36 36 ARG CD C 45.05 0.0500 1 343 36 36 ARG N N 115.355 0.0500 1 344 37 37 ASN H H 8.217 0.0050 1 345 37 37 ASN HA H 4.554 0.0050 1 346 37 37 ASN HB2 H 3.181 0.0050 1 347 37 37 ASN C C 174.098 0.0500 1 348 37 37 ASN CA C 55.955 0.0500 1 349 37 37 ASN CB C 38.627 0.0500 1 350 37 37 ASN N N 115.381 0.0500 1 351 38 38 LEU H H 8.303 0.0050 1 352 38 38 LEU HA H 4.459 0.0050 1 353 38 38 LEU HB2 H 1.81 0.0050 1 354 38 38 LEU HG H 1.678 0.0050 1 355 38 38 LEU HD1 H 1.025 0.0050 1 356 38 38 LEU HD2 H 0.969 0.0050 1 357 38 38 LEU C C 177.164 0.0500 1 358 38 38 LEU CA C 57.132 0.0500 1 359 38 38 LEU CB C 43.336 0.0500 1 360 38 38 LEU CG C 28.349 0.0500 1 361 38 38 LEU CD1 C 26.408 0.0500 1 362 38 38 LEU CD2 C 23.765 0.0500 1 363 38 38 LEU N N 117.701 0.0500 1 364 39 39 GLN H H 7.235 0.0050 1 365 39 39 GLN HA H 4.633 0.0050 1 366 39 39 GLN HB2 H 1.931 0.0050 1 367 39 39 GLN HG2 H 2.244 0.0050 1 368 39 39 GLN C C 174.974 0.0500 1 369 39 39 GLN CA C 55.713 0.0500 1 370 39 39 GLN CB C 31.922 0.0500 1 371 39 39 GLN CG C 35.584 0.0500 1 372 39 39 GLN N N 118.665 0.0500 1 373 40 40 THR H H 8.421 0.0050 1 374 40 40 THR HA H 4.504 0.0050 1 375 40 40 THR HB H 4.516 0.0050 1 376 40 40 THR HG2 H 1.213 0.0050 1 377 40 40 THR C C 173.43 0.0500 1 378 40 40 THR CA C 62.488 0.0500 1 379 40 40 THR CB C 71.321 0.0500 1 380 40 40 THR CG2 C 22.681 0.0500 1 381 40 40 THR N N 114.328 0.0500 1 382 41 41 ASN H H 8.766 0.0050 1 383 41 41 ASN HA H 5.226 0.0050 1 384 41 41 ASN HB2 H 2.965 0.0050 1 385 41 41 ASN C C 171.553 0.0500 1 386 41 41 ASN CA C 53.198 0.0500 1 387 41 41 ASN CB C 40.565 0.0500 1 388 41 41 ASN N N 119.759 0.0500 1 389 42 42 PRO HA H 4.599 0.0050 1 390 42 42 PRO HB2 H 2.132 0.0050 1 391 42 42 PRO HG2 H 2.165 0.0050 1 392 42 42 PRO HD2 H 3.862 0.0050 1 393 42 42 PRO C C 175.327 0.0500 1 394 42 42 PRO CA C 63.925 0.0500 1 395 42 42 PRO CB C 34.12 0.0500 1 396 42 42 PRO CG C 29.139 0.0500 1 397 42 42 PRO CD C 51.698 0.0500 1 398 43 43 SER H H 8.319 0.0050 1 399 43 43 SER HA H 4.6 0.0050 1 400 43 43 SER HB2 H 4.238 0.0050 1 401 43 43 SER C C 175.15 0.0500 1 402 43 43 SER CA C 58.796 0.0500 1 403 43 43 SER CB C 66.053 0.0500 1 404 43 43 SER N N 116.307 0.0500 1 405 44 44 ILE H H 8.884 0.0050 1 406 44 44 ILE HA H 4.166 0.0050 1 407 44 44 ILE HB H 2.1 0.0050 1 408 44 44 ILE HG12 H 1.655 0.0050 1 409 44 44 ILE HG2 H 1.124 0.0050 1 410 44 44 ILE HD1 H 1.063 0.0050 1 411 44 44 ILE C C 177.064 0.0500 1 412 44 44 ILE CA C 63.972 0.0500 1 413 44 44 ILE CB C 38.807 0.0500 1 414 44 44 ILE CG1 C 30.311 0.0500 1 415 44 44 ILE CG2 C 19.764 0.0500 1 416 44 44 ILE CD1 C 14.198 0.0500 1 417 44 44 ILE N N 123.423 0.0500 1 418 45 45 GLN H H 8.363 0.0050 1 419 45 45 GLN HA H 4.278 0.0050 1 420 45 45 GLN HB2 H 2.258 0.0050 1 421 45 45 GLN HG2 H 2.611 0.0050 1 422 45 45 GLN C C 178.267 0.0500 1 423 45 45 GLN CA C 61.111 0.0500 1 424 45 45 GLN CB C 29.374 0.0500 1 425 45 45 GLN CG C 35.997 0.0500 1 426 45 45 GLN N N 120.799 0.0500 1 427 46 46 PHE H H 7.918 0.0050 1 428 46 46 PHE HA H 4.286 0.0050 1 429 46 46 PHE HB2 H 3.595 0.0050 1 430 46 46 PHE HD1 H 7.42 0.0050 1 431 46 46 PHE HE1 H 7.236 0.0050 1 432 46 46 PHE C C 176.466 0.0500 1 433 46 46 PHE CA C 62.593 0.0500 1 434 46 46 PHE CB C 40.145 0.0500 1 435 46 46 PHE CD1 C 134.398 0.0500 1 436 46 46 PHE CE1 C 131.898 0.0500 1 437 46 46 PHE N N 121.206 0.0500 1 438 47 47 LEU H H 8.194 0.0050 1 439 47 47 LEU HA H 3.865 0.0050 1 440 47 47 LEU HB2 H 2.292 0.0050 1 441 47 47 LEU HG H 2.183 0.0050 1 442 47 47 LEU HD1 H 1.063 0.0050 1 443 47 47 LEU HD2 H 1.038 0.0050 1 444 47 47 LEU C C 179.504 0.0500 1 445 47 47 LEU CA C 59.361 0.0500 1 446 47 47 LEU CB C 43.494 0.0500 1 447 47 47 LEU CG C 28.553 0.0500 1 448 47 47 LEU CD1 C 27.967 0.0500 1 449 47 47 LEU CD2 C 24.745 0.0500 1 450 47 47 LEU N N 119.39 0.0500 1 451 48 48 GLU H H 9.151 0.0050 1 452 48 48 GLU HA H 3.893 0.0050 1 453 48 48 GLU HB2 H 2.366 0.0050 1 454 48 48 GLU HG2 H 2.647 0.0050 1 455 48 48 GLU C C 179.112 0.0500 1 456 48 48 GLU CA C 61.295 0.0500 1 457 48 48 GLU CB C 31.19 0.0500 1 458 48 48 GLU CG C 38.448 0.0500 1 459 48 48 GLU N N 121.898 0.0500 1 460 49 49 LYS H H 7.832 0.0050 1 461 49 49 LYS HA H 4.19 0.0050 1 462 49 49 LYS HB2 H 2.14 0.0050 1 463 49 49 LYS HG2 H 1.843 0.0050 1 464 49 49 LYS HD2 H 1.75 0.0050 1 465 49 49 LYS HE2 H 3.096 0.0050 1 466 49 49 LYS C C 179.259 0.0500 1 467 49 49 LYS CA C 60.787 0.0500 1 468 49 49 LYS CB C 33.827 0.0500 1 469 49 49 LYS CG C 27.248 0.0500 1 470 49 49 LYS CD C 30.274 0.0500 1 471 49 49 LYS CE C 43.588 0.0500 1 472 49 49 LYS N N 120.525 0.0500 1 473 50 50 VAL H H 8.012 0.0050 1 474 50 50 VAL HA H 3.608 0.0050 1 475 50 50 VAL HB H 1.79 0.0050 1 476 50 50 VAL HG1 H 0.581 0.0050 1 477 50 50 VAL HG2 H 0.757 0.0050 1 478 50 50 VAL C C 177.378 0.0500 1 479 50 50 VAL CA C 67.518 0.0500 1 480 50 50 VAL CB C 33.241 0.0500 1 481 50 50 VAL CG1 C 23.866 0.0500 1 482 50 50 VAL CG2 C 23.484 0.0500 1 483 50 50 VAL N N 116.43 0.0500 1 484 51 51 SER H H 8.444 0.0050 1 485 51 51 SER HA H 4.097 0.0050 1 486 51 51 SER HB2 H 3.97 0.0050 1 487 51 51 SER C C 175.815 0.0500 1 488 51 51 SER CA C 63.596 0.0500 1 489 51 51 SER CB C 63.782 0.0500 1 490 51 51 SER N N 117.202 0.0500 1 491 52 52 ALA H H 7.423 0.0050 1 492 52 52 ALA HA H 4.349 0.0050 1 493 52 52 ALA HB H 1.652 0.0050 1 494 52 52 ALA C C 180.18 0.0500 1 495 52 52 ALA CA C 56.385 0.0500 1 496 52 52 ALA CB C 19.463 0.0500 1 497 52 52 ALA N N 122.238 0.0500 1 498 53 53 VAL H H 7.251 0.0050 1 499 53 53 VAL HA H 4.054 0.0050 1 500 53 53 VAL HB H 2.118 0.0050 1 501 53 53 VAL HG1 H 0.968 0.0050 1 502 53 53 VAL HG2 H 1.08 0.0050 1 503 53 53 VAL C C 176.603 0.0500 1 504 53 53 VAL CA C 65.708 0.0500 1 505 53 53 VAL CB C 33.47 0.0500 1 506 53 53 VAL CG1 C 24.452 0.0500 1 507 53 53 VAL CG2 C 23.794 0.0500 1 508 53 53 VAL N N 115.853 0.0500 1 509 54 54 LEU H H 7.853 0.0050 1 510 54 54 LEU HA H 4.264 0.0050 1 511 54 54 LEU HB2 H 1.829 0.0050 1 512 54 54 LEU HG H 2.01 0.0050 1 513 54 54 LEU HD1 H 0.929 0.0050 1 514 54 54 LEU HD2 H 0.952 0.0050 1 515 54 54 LEU C C 174.271 0.0500 1 516 54 54 LEU CA C 56.17 0.0500 1 517 54 54 LEU CB C 44.188 0.0500 1 518 54 54 LEU CG C 27.381 0.0500 1 519 54 54 LEU CD1 C 27.674 0.0500 1 520 54 54 LEU CD2 C 24.287 0.0500 1 521 54 54 LEU N N 117.44 0.0500 1 522 55 55 ASP H H 7.969 0.0050 1 523 55 55 ASP HA H 4.403 0.0050 1 524 55 55 ASP HB2 H 3.223 0.0050 1 525 55 55 ASP C C 174.436 0.0500 1 526 55 55 ASP CA C 56.971 0.0500 1 527 55 55 ASP CB C 41.151 0.0500 1 528 55 55 ASP N N 116.779 0.0500 1 529 56 56 VAL H H 7.675 0.0050 1 530 56 56 VAL HA H 4.614 0.0050 1 531 56 56 VAL HB H 1.795 0.0050 1 532 56 56 VAL HG1 H 0.498 0.0050 1 533 56 56 VAL HG2 H 0.462 0.0050 1 534 56 56 VAL C C 174.376 0.0500 1 535 56 56 VAL CA C 60.326 0.0500 1 536 56 56 VAL CB C 36.756 0.0500 1 537 56 56 VAL CG1 C 20.11 0.0500 1 538 56 56 VAL CG2 C 22.205 0.0500 1 539 56 56 VAL N N 112.231 0.0500 1 540 57 57 SER H H 8.342 0.0050 1 541 57 57 SER HA H 4.602 0.0050 1 542 57 57 SER HB2 H 4.282 0.0050 1 543 57 57 SER C C 175.637 0.0500 1 544 57 57 SER CA C 58.593 0.0500 1 545 57 57 SER CB C 65.76 0.0500 1 546 57 57 SER N N 118.018 0.0500 1 547 58 58 VAL H H 9.018 0.0050 1 548 58 58 VAL HA H 3.689 0.0050 1 549 58 58 VAL HB H 2.122 0.0050 1 550 58 58 VAL HG1 H 0.949 0.0050 1 551 58 58 VAL HG2 H 1.068 0.0050 1 552 58 58 VAL C C 177.338 0.0500 1 553 58 58 VAL CA C 68.21 0.0500 1 554 58 58 VAL CB C 33.168 0.0500 1 555 58 58 VAL CG1 C 22.694 0.0500 1 556 58 58 VAL CG2 C 24.451 0.0500 1 557 58 58 VAL N N 125.168 0.0500 1 558 59 59 HIS H H 8.146 0.0050 1 559 59 59 HIS HA H 4.304 0.0050 1 560 59 59 HIS HB2 H 3.278 0.0050 1 561 59 59 HIS HD2 H 7.238 0.0050 1 562 59 59 HIS C C 176.68 0.0500 1 563 59 59 HIS CA C 60.822 0.0500 1 564 59 59 HIS CB C 30.702 0.0500 1 565 59 59 HIS CD2 C 121.28 0.0500 1 566 59 59 HIS N N 116.832 0.0500 1 567 60 60 THR H H 7.834 0.0050 1 568 60 60 THR HA H 4.125 0.0050 1 569 60 60 THR HB H 4.315 0.0050 1 570 60 60 THR HG2 H 1.254 0.0050 1 571 60 60 THR C C 176.001 0.0500 1 572 60 60 THR CA C 67.125 0.0500 1 573 60 60 THR CB C 69.922 0.0500 1 574 60 60 THR CG2 C 23.866 0.0500 1 575 60 60 THR N N 117.446 0.0500 1 576 61 61 LEU H H 7.643 0.0050 1 577 61 61 LEU HA H 4.148 0.0050 1 578 61 61 LEU HB2 H 2.099 0.0050 1 579 61 61 LEU HG H 1.822 0.0050 1 580 61 61 LEU HD1 H 0.849 0.0050 1 581 61 61 LEU HD2 H 0.798 0.0050 1 582 61 61 LEU C C 176.764 0.0500 1 583 61 61 LEU CA C 58.779 0.0500 1 584 61 61 LEU CB C 43.284 0.0500 1 585 61 61 LEU CG C 27.905 0.0500 1 586 61 61 LEU CD1 C 27.741 0.0500 1 587 61 61 LEU CD2 C 24.745 0.0500 1 588 61 61 LEU N N 120.139 0.0500 1 589 62 62 LEU H H 7.734 0.0050 1 590 62 62 LEU HA H 4.296 0.0050 1 591 62 62 LEU HB2 H 1.802 0.0050 1 592 62 62 LEU HG H 1.817 0.0050 1 593 62 62 LEU HD1 H 0.927 0.0050 1 594 62 62 LEU HD2 H 0.969 0.0050 1 595 62 62 LEU C C 176.952 0.0500 1 596 62 62 LEU CA C 57.073 0.0500 1 597 62 62 LEU CB C 45.011 0.0500 1 598 62 62 LEU CG C 28.553 0.0500 1 599 62 62 LEU CD1 C 26.795 0.0500 1 600 62 62 LEU CD2 C 24.546 0.0500 1 601 62 62 LEU N N 116.514 0.0500 1 602 63 63 ASP H H 7.84 0.0050 1 603 63 63 ASP HA H 4.599 0.0050 1 604 63 63 ASP HB2 H 2.939 0.0050 1 605 63 63 ASP C C 175.724 0.0500 1 606 63 63 ASP CA C 56.387 0.0500 1 607 63 63 ASP CB C 42.616 0.0500 1 608 63 63 ASP N N 120.023 0.0500 1 609 64 64 GLU H H 8.413 0.0050 1 610 64 64 GLU HA H 4.414 0.0050 1 611 64 64 GLU HB2 H 2.209 0.0050 1 612 64 64 GLU HG2 H 2.384 0.0050 1 613 64 64 GLU C C 176.216 0.0500 1 614 64 64 GLU CA C 57.778 0.0500 1 615 64 64 GLU CB C 31.877 0.0500 1 616 64 64 GLU CG C 37.325 0.0500 1 617 64 64 GLU N N 122.739 0.0500 1 618 65 65 LYS H H 8.422 0.0050 1 619 65 65 LYS HA H 4.403 0.0050 1 620 65 65 LYS HB2 H 1.924 0.0050 1 621 65 65 LYS HG2 H 1.548 0.0050 1 622 65 65 LYS HD2 H 1.807 0.0050 1 623 65 65 LYS HE2 H 3.114 0.0050 1 624 65 65 LYS C C 176.022 0.0500 1 625 65 65 LYS CA C 57.335 0.0500 1 626 65 65 LYS CB C 34.32 0.0500 1 627 65 65 LYS CG C 26.261 0.0500 1 628 65 65 LYS CD C 30.128 0.0500 1 629 65 65 LYS CE C 43.311 0.0500 1 630 65 65 LYS N N 122.422 0.0500 1 631 66 66 HIS H H 8.578 0.0050 1 632 66 66 HIS HA H 4.797 0.0050 1 633 66 66 HIS HB2 H 3.35 0.0050 1 634 66 66 HIS HD2 H 7.311 0.0050 1 635 66 66 HIS C C 174.362 0.0500 1 636 66 66 HIS CA C 56.921 0.0500 1 637 66 66 HIS CB C 31.359 0.0500 1 638 66 66 HIS CD2 C 121.766 0.0500 1 639 66 66 HIS N N 121.105 0.0500 1 640 67 67 GLU H H 8.668 0.0050 1 641 67 67 GLU HA H 4.496 0.0050 1 642 67 67 GLU HB2 H 2.21 0.0050 1 643 67 67 GLU HG2 H 2.385 0.0050 1 644 67 67 GLU C C 176.245 0.0500 1 645 67 67 GLU CA C 58.247 0.0500 1 646 67 67 GLU CB C 32.017 0.0500 1 647 67 67 GLU CG C 37.938 0.0500 1 648 67 67 GLU N N 123.24 0.0500 1 649 68 68 THR H H 8.311 0.0050 1 650 68 68 THR HA H 4.493 0.0050 1 651 68 68 THR HB H 4.389 0.0050 1 652 68 68 THR HG2 H 1.321 0.0050 1 653 68 68 THR C C 173.405 0.0500 1 654 68 68 THR CA C 63.097 0.0500 1 655 68 68 THR CB C 71.338 0.0500 1 656 68 68 THR CG2 C 23.136 0.0500 1 657 68 68 THR N N 115.221 0.0500 1 658 69 69 GLU H H 8.496 0.0050 1 659 69 69 GLU HA H 4.415 0.0050 1 660 69 69 GLU HB2 H 2.136 0.0050 1 661 69 69 GLU HG2 H 2.407 0.0050 1 662 69 69 GLU C C 176.26 0.0500 1 663 69 69 GLU CA C 57.461 0.0500 1 664 69 69 GLU CB C 30.73 0.0500 1 665 69 69 GLU CG C 36.74 0.0500 1 666 69 69 GLU N N 123.68 0.0500 1 667 70 70 TYR H H 8.248 0.0050 1 668 70 70 TYR HA H 4.73 0.0050 1 669 70 70 TYR HB2 H 3.2 0.0050 1 670 70 70 TYR HD1 H 7.295 0.0050 1 671 70 70 TYR HE1 H 6.98 0.0050 1 672 70 70 TYR C C 175.67 0.0500 1 673 70 70 TYR CA C 58.557 0.0500 1 674 70 70 TYR CB C 39.5 0.0500 1 675 70 70 TYR CD1 C 133.593 0.0500 1 676 70 70 TYR CE1 C 118.474 0.0500 1 677 70 70 TYR N N 121.619 0.0500 1 678 71 71 ASP H H 8.301 0.0050 1 679 71 71 ASP HA H 4.743 0.0050 1 680 71 71 ASP HB2 H 2.81 0.0050 1 681 71 71 ASP C C 176.71 0.0500 1 682 71 71 ASP CA C 55.234 0.0500 1 683 71 71 ASP CB C 42.002 0.0500 1 684 71 71 ASP N N 123.538 0.0500 1 685 72 72 GLY H H 7.785 0.0050 1 686 72 72 GLY HA2 H 4.166 0.0050 1 687 72 72 GLY C C 174.13 0.0500 1 688 72 72 GLY CA C 46 0.0500 1 689 72 72 GLY N N 109.092 0.0500 1 690 73 73 GLN H H 8.251 0.0050 1 691 73 73 GLN HA H 4.47 0.0050 1 692 73 73 GLN HB2 H 2.264 0.0050 1 693 73 73 GLN HG2 H 2.52 0.0050 1 694 73 73 GLN HE21 H 7.7 0.0050 1 695 73 73 GLN HE22 H 6.943 0.0050 1 696 73 73 GLN C C 176.44 0.0500 1 697 73 73 GLN CA C 56.62 0.0500 1 698 73 73 GLN CB C 30.45 0.0500 1 699 73 73 GLN CG C 34.3 0.0500 1 700 73 73 GLN CD C 180.053 0.0500 1 701 73 73 GLN N N 120.193 0.0500 1 702 73 73 GLN NE2 N 112.956 0.0500 1 703 74 74 LEU H H 8.683 0.0050 1 704 74 74 LEU HA H 4.411 0.0050 1 705 74 74 LEU HB2 H 1.953 0.0050 1 706 74 74 LEU HG H 1.912 0.0050 1 707 74 74 LEU HD1 H 1.035 0.0050 1 708 74 74 LEU HD2 H 0.928 0.0050 1 709 74 74 LEU C C 176.91 0.0500 1 710 74 74 LEU CA C 55.713 0.0500 1 711 74 74 LEU CB C 43.102 0.0500 1 712 74 74 LEU CG C 27.918 0.0500 1 713 74 74 LEU CD1 C 26.374 0.0500 1 714 74 74 LEU CD2 C 24.316 0.0500 1 715 74 74 LEU N N 123.798 0.0500 1 716 75 75 ASP H H 7.91 0.0050 1 717 75 75 ASP HA H 4.83 0.0050 1 718 75 75 ASP HB2 H 3.32 0.0050 1 719 75 75 ASP C C 176.73 0.0500 1 720 75 75 ASP CA C 54.15 0.0500 1 721 75 75 ASP CB C 42.8 0.0500 1 722 75 75 ASP N N 122.691 0.0500 1 723 76 76 SER H H 8.845 0.0050 1 724 76 76 SER HA H 4.46 0.0050 1 725 76 76 SER HB2 H 4.145 0.0050 1 726 76 76 SER C C 176.97 0.0500 1 727 76 76 SER CA C 62.266 0.0500 1 728 76 76 SER CB C 63.64 0.0500 1 729 76 76 SER N N 119.054 0.0500 1 730 77 77 GLU H H 8.434 0.0050 1 731 77 77 GLU HA H 4.29 0.0050 1 732 77 77 GLU HB2 H 2.144 0.0050 1 733 77 77 GLU HG2 H 2.54 0.0050 1 734 77 77 GLU C C 179.925 0.0500 1 735 77 77 GLU CA C 59.566 0.0500 1 736 77 77 GLU CB C 29.944 0.0500 1 737 77 77 GLU CG C 37 0.0500 1 738 77 77 GLU N N 123.388 0.0500 1 739 78 78 TRP H H 8.685 0.0050 1 740 78 78 TRP HA H 4.72 0.0050 1 741 78 78 TRP HB2 H 3.417 0.0050 1 742 78 78 TRP HD1 H 7.546 0.0050 1 743 78 78 TRP HE1 H 10.411 0.0050 1 744 78 78 TRP HE3 H 7.555 0.0050 1 745 78 78 TRP HZ2 H 7.534 0.0050 1 746 78 78 TRP C C 179.1 0.0500 1 747 78 78 TRP CA C 62.1 0.0500 1 748 78 78 TRP CB C 31.3 0.0500 1 749 78 78 TRP CD1 C 127.381 0.0500 1 750 78 78 TRP CE3 C 120.818 0.0500 1 751 78 78 TRP CZ2 C 114.49 0.0500 1 752 78 78 TRP N N 121.411 0.0500 1 753 78 78 TRP NE1 N 129.079 0.0500 1 754 79 79 GLU H H 8.753 0.0050 1 755 79 79 GLU HA H 3.972 0.0050 1 756 79 79 GLU HB2 H 2.276 0.0050 1 757 79 79 GLU HG2 H 2.524 0.0050 1 758 79 79 GLU C C 178.1 0.0500 1 759 79 79 GLU CA C 61.111 0.0500 1 760 79 79 GLU CB C 30 0.0500 1 761 79 79 GLU CG C 37.285 0.0500 1 762 79 79 GLU N N 118.949 0.0500 1 763 80 80 LYS H H 7.86 0.0050 1 764 80 80 LYS HA H 4.109 0.0050 1 765 80 80 LYS HB2 H 2.154 0.0050 1 766 80 80 LYS HG2 H 1.781 0.0050 1 767 80 80 LYS HD2 H 1.879 0.0050 1 768 80 80 LYS HE2 H 3.159 0.0050 1 769 80 80 LYS C C 179.15 0.0500 1 770 80 80 LYS CA C 60.602 0.0500 1 771 80 80 LYS CB C 33.066 0.0500 1 772 80 80 LYS CG C 26.117 0.0500 1 773 80 80 LYS CD C 29.977 0.0500 1 774 80 80 LYS CE C 42.588 0.0500 1 775 80 80 LYS N N 119.264 0.0500 1 776 81 81 LEU H H 7.915 0.0050 1 777 81 81 LEU HA H 4.271 0.0050 1 778 81 81 LEU HB2 H 2.364 0.0050 1 779 81 81 LEU HG H 1.966 0.0050 1 780 81 81 LEU HD1 H 0.779 0.0050 1 781 81 81 LEU HD2 H 1.084 0.0050 1 782 81 81 LEU C C 179.15 0.0500 1 783 81 81 LEU CA C 58.801 0.0500 1 784 81 81 LEU CB C 42.33 0.0500 1 785 81 81 LEU CG C 28.433 0.0500 1 786 81 81 LEU CD1 C 26.374 0.0500 1 787 81 81 LEU CD2 C 24.316 0.0500 1 788 81 81 LEU N N 120.586 0.0500 1 789 82 82 VAL H H 8.48 0.0050 1 790 82 82 VAL HA H 3.552 0.0050 1 791 82 82 VAL HB H 2.276 0.0050 1 792 82 82 VAL HG1 H 0.819 0.0050 1 793 82 82 VAL HG2 H 1.127 0.0050 1 794 82 82 VAL C C 177.59 0.0500 1 795 82 82 VAL CA C 67.378 0.0500 1 796 82 82 VAL CB C 31.188 0.0500 1 797 82 82 VAL CG1 C 23.64 0.0500 1 798 82 82 VAL CG2 C 24.659 0.0500 1 799 82 82 VAL N N 119.656 0.0500 1 800 83 83 ARG H H 8.4 0.0050 1 801 83 83 ARG HA H 4.1 0.0050 1 802 83 83 ARG HB2 H 2.023 0.0050 1 803 83 83 ARG HG2 H 1.925 0.0050 1 804 83 83 ARG HD2 H 3.3 0.0050 1 805 83 83 ARG HE H 7.7 0.0050 1 806 83 83 ARG C C 179.47 0.0500 1 807 83 83 ARG CA C 60.7 0.0500 1 808 83 83 ARG CB C 29.9 0.0500 1 809 83 83 ARG CG C 29.19 0.0500 1 810 83 83 ARG CD C 43.84 0.0500 1 811 83 83 ARG N N 120.991 0.0500 1 812 84 84 ASP H H 8.444 0.0050 1 813 84 84 ASP HA H 4.502 0.0050 1 814 84 84 ASP HB2 H 2.986 0.0050 1 815 84 84 ASP C C 179.25 0.0500 1 816 84 84 ASP CA C 57.2 0.0500 1 817 84 84 ASP CB C 40.8 0.0500 1 818 84 84 ASP N N 121.825 0.0500 1 819 85 85 ALA H H 8.51 0.0050 1 820 85 85 ALA HA H 3.871 0.0050 1 821 85 85 ALA HB H 1.23 0.0050 1 822 85 85 ALA C C 179.86 0.0500 1 823 85 85 ALA CA C 55.875 0.0500 1 824 85 85 ALA CB C 17.6 0.0500 1 825 85 85 ALA N N 125.035 0.0500 1 826 86 86 MET H H 8.588 0.0050 1 827 86 86 MET HA H 4.1 0.0050 1 828 86 86 MET HB2 H 2.22 0.0050 1 829 86 86 MET HG2 H 2.59 0.0050 1 830 86 86 MET HE H 2.034 0.0050 1 831 86 86 MET C C 179.95 0.0500 1 832 86 86 MET CA C 59.95 0.0500 1 833 86 86 MET CB C 34.1 0.0500 1 834 86 86 MET CG C 31.621 0.0500 1 835 86 86 MET CE C 16.721 0.0500 1 836 86 86 MET N N 118.21 0.0500 1 837 87 87 THR H H 8.38 0.0050 1 838 87 87 THR HA H 4.305 0.0050 1 839 87 87 THR HB H 4.545 0.0050 1 840 87 87 THR HG2 H 1.462 0.0050 1 841 87 87 THR C C 176.41 0.0500 1 842 87 87 THR CA C 65.2 0.0500 1 843 87 87 THR CB C 69.7 0.0500 1 844 87 87 THR CG2 C 22.25 0.0500 1 845 87 87 THR N N 113.815 0.0500 1 846 88 88 SER H H 8.03 0.0050 1 847 88 88 SER HA H 4.564 0.0050 1 848 88 88 SER HB2 H 4.149 0.0050 1 849 88 88 SER C C 174.72 0.0500 1 850 88 88 SER CA C 60.3 0.0500 1 851 88 88 SER CB C 64.4 0.0500 1 852 88 88 SER N N 116.537 0.0500 1 853 89 89 GLY H H 7.869 0.0050 1 854 89 89 GLY HA2 H 4.28 0.0050 1 855 89 89 GLY C C 175.03 0.0500 1 856 89 89 GLY CA C 46.233 0.0500 1 857 89 89 GLY N N 109.058 0.0500 1 858 90 90 VAL H H 8.038 0.0050 1 859 90 90 VAL HA H 4.3 0.0050 1 860 90 90 VAL HB H 2.27 0.0050 1 861 90 90 VAL HG1 H 1.35 0.0050 1 862 90 90 VAL HG2 H 1.06 0.0050 1 863 90 90 VAL C C 175.83 0.0500 1 864 90 90 VAL CA C 62.899 0.0500 1 865 90 90 VAL CB C 32.5 0.0500 1 866 90 90 VAL CG1 C 22.314 0.0500 1 867 90 90 VAL CG2 C 22.1 0.0500 1 868 90 90 VAL N N 121.359 0.0500 1 869 91 91 SER H H 8.817 0.0050 1 870 91 91 SER HA H 4.945 0.0050 1 871 91 91 SER HB2 H 4.58 0.0050 1 872 91 91 SER C C 175.865 0.0500 1 873 91 91 SER CA C 57.8 0.0500 1 874 91 91 SER CB C 65.83 0.0500 1 875 91 91 SER N N 122.175 0.0500 1 876 92 92 LYS H H 8.835 0.0050 1 877 92 92 LYS HA H 4.17 0.0050 1 878 92 92 LYS C C 179.14 0.0500 1 879 92 92 LYS CA C 59 0.0500 1 880 92 92 LYS CB C 32.514 0.0500 1 881 92 92 LYS N N 125.447 0.0500 1 882 93 93 LYS H H 8.108 0.0050 1 883 93 93 LYS HA H 4.18 0.0050 1 884 93 93 LYS HB2 H 2.1 0.0050 1 885 93 93 LYS HG2 H 1.696 0.0050 1 886 93 93 LYS HD2 H 1.895 0.0050 1 887 93 93 LYS HE2 H 3.216 0.0050 1 888 93 93 LYS C C 179.27 0.0500 1 889 93 93 LYS CA C 60.2 0.0500 1 890 93 93 LYS CB C 33.58 0.0500 1 891 93 93 LYS CG C 25.86 0.0500 1 892 93 93 LYS CD C 30.235 0.0500 1 893 93 93 LYS CE C 42.588 0.0500 1 894 93 93 LYS N N 119.647 0.0500 1 895 94 94 GLN H H 8.155 0.0050 1 896 94 94 GLN HA H 4.445 0.0050 1 897 94 94 GLN HB2 H 2.679 0.0050 1 898 94 94 GLN HG2 H 2.764 0.0050 1 899 94 94 GLN HE21 H 7.811 0.0050 1 900 94 94 GLN HE22 H 6.945 0.0050 1 901 94 94 GLN C C 179.53 0.0500 1 902 94 94 GLN CA C 59.566 0.0500 1 903 94 94 GLN CB C 29.613 0.0500 1 904 94 94 GLN CG C 35.83 0.0500 1 905 94 94 GLN CD C 179.933 0.0500 1 906 94 94 GLN N N 118.938 0.0500 1 907 94 94 GLN NE2 N 112.375 0.0500 1 908 95 95 PHE H H 8.442 0.0050 1 909 95 95 PHE HA H 4.47 0.0050 1 910 95 95 PHE HB2 H 3.5 0.0050 1 911 95 95 PHE HD1 H 7.233 0.0050 1 912 95 95 PHE HE1 H 7.36 0.0050 1 913 95 95 PHE HZ H 6.878 0.0050 1 914 95 95 PHE C C 177.05 0.0500 1 915 95 95 PHE CA C 61.5 0.0500 1 916 95 95 PHE CB C 40.4 0.0500 1 917 95 95 PHE CD1 C 130.78 0.0500 1 918 95 95 PHE CZ C 132.773 0.0500 1 919 95 95 PHE N N 121.45 0.0500 1 920 96 96 ARG H H 8.799 0.0050 1 921 96 96 ARG HA H 4.02 0.0050 1 922 96 96 ARG HB2 H 2.265 0.0050 1 923 96 96 ARG HG2 H 1.95 0.0050 1 924 96 96 ARG HD2 H 3.465 0.0050 1 925 96 96 ARG HE H 7.45 0.0050 1 926 96 96 ARG C C 177.94 0.0500 1 927 96 96 ARG CA C 60.259 0.0500 1 928 96 96 ARG CB C 30.057 0.0500 1 929 96 96 ARG CG C 27.54 0.0500 1 930 96 96 ARG CD C 43.452 0.0500 1 931 96 96 ARG N N 120.589 0.0500 1 932 96 96 ARG NE N 89.426 0.0500 1 933 97 97 GLU H H 8.226 0.0050 1 934 97 97 GLU HA H 4.443 0.0050 1 935 97 97 GLU HB2 H 2.48 0.0050 1 936 97 97 GLU HG2 H 2.845 0.0050 1 937 97 97 GLU C C 178.59 0.0500 1 938 97 97 GLU CA C 60.4 0.0500 1 939 97 97 GLU CB C 30.3 0.0500 1 940 97 97 GLU CG C 37.55 0.0500 1 941 97 97 GLU N N 119.419 0.0500 1 942 98 98 PHE H H 7.889 0.0050 1 943 98 98 PHE HA H 4.783 0.0050 1 944 98 98 PHE HB2 H 3.28 0.0050 1 945 98 98 PHE HD1 H 7.289 0.0050 1 946 98 98 PHE C C 177.29 0.0500 1 947 98 98 PHE CA C 57.65 0.0500 1 948 98 98 PHE CB C 39.566 0.0500 1 949 98 98 PHE CD1 C 133.241 0.0500 1 950 98 98 PHE N N 121.67 0.0500 1 951 99 99 LEU H H 8.55 0.0050 1 952 99 99 LEU HA H 3.795 0.0050 1 953 99 99 LEU HB2 H 1.865 0.0050 1 954 99 99 LEU HG H 1.75 0.0050 1 955 99 99 LEU HD1 H 0.984 0.0050 1 956 99 99 LEU C C 178.99 0.0500 1 957 99 99 LEU CA C 58.544 0.0500 1 958 99 99 LEU CB C 42.33 0.0500 1 959 99 99 LEU CG C 27.404 0.0500 1 960 99 99 LEU CD1 C 25.345 0.0500 1 961 99 99 LEU N N 120.771 0.0500 1 962 100 100 ASP H H 8.808 0.0050 1 963 100 100 ASP HA H 4.555 0.0050 1 964 100 100 ASP HB2 H 3.245 0.0050 1 965 100 100 ASP C C 179.285 0.0500 1 966 100 100 ASP CA C 58.13 0.0500 1 967 100 100 ASP CB C 40.687 0.0500 1 968 100 100 ASP N N 121.638 0.0500 1 969 101 101 TYR H H 8.089 0.0050 1 970 101 101 TYR HA H 3.583 0.0050 1 971 101 101 TYR HB2 H 2.838 0.0050 1 972 101 101 TYR HD1 H 6.34 0.0050 1 973 101 101 TYR HE1 H 6.864 0.0050 1 974 101 101 TYR C C 177.31 0.0500 1 975 101 101 TYR CA C 60.34 0.0500 1 976 101 101 TYR CB C 37.425 0.0500 1 977 101 101 TYR CD1 C 133.71 0.0500 1 978 101 101 TYR CE1 C 118.006 0.0500 1 979 101 101 TYR N N 123.182 0.0500 1 980 102 102 GLN H H 8.08 0.0050 1 981 102 102 GLN HA H 3.551 0.0050 1 982 102 102 GLN HB2 H 2.115 0.0050 1 983 102 102 GLN HG2 H 1.962 0.0050 1 984 102 102 GLN HE21 H 7.294 0.0050 1 985 102 102 GLN HE22 H 6.074 0.0050 1 986 102 102 GLN C C 179.41 0.0500 1 987 102 102 GLN CA C 58.1 0.0500 1 988 102 102 GLN CB C 27.35 0.0500 1 989 102 102 GLN CG C 33.3 0.0500 1 990 102 102 GLN CD C 178.101 0.0500 1 991 102 102 GLN N N 117.791 0.0500 1 992 102 102 GLN NE2 N 113.682 0.0500 1 993 103 103 LYS H H 8.565 0.0050 1 994 103 103 LYS HA H 4.001 0.0050 1 995 103 103 LYS HB2 H 2.112 0.0050 1 996 103 103 LYS HG2 H 1.817 0.0050 1 997 103 103 LYS HD2 H 1.871 0.0050 1 998 103 103 LYS HE2 H 3.143 0.0050 1 999 103 103 LYS C C 175.65 0.0500 1 1000 103 103 LYS CA C 60.86 0.0500 1 1001 103 103 LYS CB C 33.066 0.0500 1 1002 103 103 LYS CG C 26.374 0.0500 1 1003 103 103 LYS CD C 30.235 0.0500 1 1004 103 103 LYS CE C 42.073 0.0500 1 1005 103 103 LYS N N 120.44 0.0500 1 1006 104 104 TRP H H 8.078 0.0050 1 1007 104 104 TRP HA H 4.069 0.0050 1 1008 104 104 TRP HB2 H 3.45 0.0050 1 1009 104 104 TRP HD1 H 7.45 0.0050 1 1010 104 104 TRP HE1 H 9.808 0.0050 1 1011 104 104 TRP HE3 H 7.235 0.0050 1 1012 104 104 TRP HZ2 H 7.666 0.0050 1 1013 104 104 TRP HZ3 H 6.497 0.0050 1 1014 104 104 TRP HH2 H 6.5 0.0050 1 1015 104 104 TRP C C 179.34 0.0500 1 1016 104 104 TRP CA C 61.9 0.0500 1 1017 104 104 TRP CB C 28.316 0.0500 1 1018 104 104 TRP CD1 C 125.155 0.0500 1 1019 104 104 TRP CE3 C 121.99 0.0500 1 1020 104 104 TRP CZ2 C 115.5 0.0500 1 1021 104 104 TRP CZ3 C 121.287 0.0500 1 1022 104 104 TRP CH2 C 121.639 0.0500 1 1023 104 104 TRP N N 123.377 0.0500 1 1024 104 104 TRP NE1 N 129.805 0.0500 1 1025 105 105 ARG H H 8.662 0.0050 1 1026 105 105 ARG HA H 3.28 0.0050 1 1027 105 105 ARG HB2 H 1.683 0.0050 1 1028 105 105 ARG HG2 H 1.47 0.0050 1 1029 105 105 ARG HD2 H 3.032 0.0050 1 1030 105 105 ARG HE H 7.495 0.0050 1 1031 105 105 ARG C C 179.01 0.0500 1 1032 105 105 ARG CA C 59.56 0.0500 1 1033 105 105 ARG CB C 30.059 0.0500 1 1034 105 105 ARG CG C 27.3 0.0500 1 1035 105 105 ARG CD C 43.316 0.0500 1 1036 105 105 ARG N N 120.871 0.0500 1 1037 106 106 LYS H H 7.696 0.0050 1 1038 106 106 LYS HA H 4.18 0.0050 1 1039 106 106 LYS HB2 H 2.034 0.0050 1 1040 106 106 LYS HG2 H 1.7 0.0050 1 1041 106 106 LYS HD2 H 1.852 0.0050 1 1042 106 106 LYS HE2 H 3.199 0.0050 1 1043 106 106 LYS C C 177.82 0.0500 1 1044 106 106 LYS CA C 58.801 0.0500 1 1045 106 106 LYS CB C 32.808 0.0500 1 1046 106 106 LYS CG C 25.345 0.0500 1 1047 106 106 LYS CD C 29.72 0.0500 1 1048 106 106 LYS CE C 42.588 0.0500 1 1049 106 106 LYS N N 118.452 0.0500 1 1050 107 107 SER H H 7.6 0.0050 1 1051 107 107 SER HA H 4.664 0.0050 1 1052 107 107 SER HB2 H 3.995 0.0050 1 1053 107 107 SER C C 174.71 0.0500 1 1054 107 107 SER CA C 58.63 0.0500 1 1055 107 107 SER CB C 64.3 0.0500 1 1056 107 107 SER N N 114.263 0.0500 1 1057 108 108 GLN H H 7.415 0.0050 1 1058 108 108 GLN HA H 4.14 0.0050 1 1059 108 108 GLN HB2 H 1.965 0.0050 1 1060 108 108 GLN HG2 H 1.737 0.0050 1 1061 108 108 GLN HE21 H 6.548 0.0050 1 1062 108 108 GLN HE22 H 6.437 0.0050 1 1063 108 108 GLN C C 174.72 0.0500 1 1064 108 108 GLN CA C 55.454 0.0500 1 1065 108 108 GLN CB C 29.166 0.0500 1 1066 108 108 GLN CG C 33.3 0.0500 1 1067 108 108 GLN CD C 180.053 0.0500 1 1068 108 108 GLN N N 120.604 0.0500 1 1069 108 108 GLN NE2 N 113.682 0.0500 1 1070 109 109 LYS H H 7.954 0.0050 1 1071 109 109 LYS HA H 4.41 0.0050 1 1072 109 109 LYS HB2 H 1.97 0.0050 1 1073 109 109 LYS HG2 H 1.54 0.0050 1 1074 109 109 LYS HD2 H 1.799 0.0050 1 1075 109 109 LYS HE2 H 3.111 0.0050 1 1076 109 109 LYS C C 175.98 0.0500 1 1077 109 109 LYS CA C 56.742 0.0500 1 1078 109 109 LYS CB C 33.58 0.0500 1 1079 109 109 LYS CG C 25.345 0.0500 1 1080 109 109 LYS CD C 29.72 0.0500 1 1081 109 109 LYS CE C 42.588 0.0500 1 1082 109 109 LYS N N 121.182 0.0500 1 1083 110 110 GLU H H 8.321 0.0050 1 1084 110 110 GLU HA H 4.42 0.0050 1 1085 110 110 GLU HB2 H 2.015 0.0050 1 1086 110 110 GLU HG2 H 2.352 0.0050 1 1087 110 110 GLU C C 175.65 0.0500 1 1088 110 110 GLU CA C 57.192 0.0500 1 1089 110 110 GLU CB C 31 0.0500 1 1090 110 110 GLU CG C 36.81 0.0500 1 1091 110 110 GLU N N 123.28 0.0500 1 1092 111 111 GLU H H 8.023 0.0050 1 1093 111 111 GLU HA H 4.262 0.0050 1 1094 111 111 GLU HB2 H 2.178 0.0050 1 1095 111 111 GLU HG2 H 2.332 0.0050 1 1096 111 111 GLU C C 180.93 0.0500 1 1097 111 111 GLU CA C 58.605 0.0500 1 1098 111 111 GLU CB C 31.649 0.0500 1 1099 111 111 GLU CG C 36.643 0.0500 1 1100 111 111 GLU N N 127.54 0.0500 1 stop_ save_