data_25175 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignment of the N-terminal domain of the lantibiotic immunity protein NisI ; _BMRB_accession_number 25175 _BMRB_flat_file_name bmr25175.str _Entry_type original _Submission_date 2014-08-26 _Accession_date 2014-08-26 _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 Hacker Carolin . . 2 Christ 'Nina Alexandra' . . 3 Duchardt-Ferner Elke . . 4 Bernigner Lucija . . 5 Koetter Peter . . 6 Entian Karl-Dieter . . 7 Woehnert Jens . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 669 "13C chemical shifts" 493 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-01 original BMRB 'update entry citation' 2015-04-27 original BMRB 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25193 NisI 25194 'C-terminal domain of the lantibiotic immunity protein NisI' stop_ _Original_release_date 2015-04-27 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR resonance assignments of the lantibiotic immunity protein NisI from Lactococcus lactis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25613223 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hacker Carolin . . 2 Christ 'Nina Alexandra' A . 3 Duchardt-Ferner Elke . . 4 Bernigner Lucija . . 5 Koetter Peter A. . 6 Entian Karl-Dieter . . 7 Woehnert Jens . . stop_ _Journal_abbreviation 'Biomol NMR Assign.' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 293 _Page_last 297 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NisI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NisI $NisI 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_NisI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NisI _Molecular_mass 12779.5 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; YQTSHKKVRFDEGSYTNFIY DNKSYFVTDKEIPQENVNNS KVKFYKLLIVDMKSEKLLSS SNKNSVTLVLNNIYEASDKS LCMGINDRYYKILPESDKGA VKALRLQNF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 TYR 2 3 GLN 3 4 THR 4 5 SER 5 6 HIS 6 7 LYS 7 8 LYS 8 9 VAL 9 10 ARG 10 11 PHE 11 12 ASP 12 13 GLU 13 14 GLY 14 15 SER 15 16 TYR 16 17 THR 17 18 ASN 18 19 PHE 19 20 ILE 20 21 TYR 21 22 ASP 22 23 ASN 23 24 LYS 24 25 SER 25 26 TYR 26 27 PHE 27 28 VAL 28 29 THR 29 30 ASP 30 31 LYS 31 32 GLU 32 33 ILE 33 34 PRO 34 35 GLN 35 36 GLU 36 37 ASN 37 38 VAL 38 39 ASN 39 40 ASN 40 41 SER 41 42 LYS 42 43 VAL 43 44 LYS 44 45 PHE 45 46 TYR 46 47 LYS 47 48 LEU 48 49 LEU 49 50 ILE 50 51 VAL 51 52 ASP 52 53 MET 53 54 LYS 54 55 SER 55 56 GLU 56 57 LYS 57 58 LEU 58 59 LEU 59 60 SER 60 61 SER 61 62 SER 62 63 ASN 63 64 LYS 64 65 ASN 65 66 SER 66 67 VAL 67 68 THR 68 69 LEU 69 70 VAL 70 71 LEU 71 72 ASN 72 73 ASN 73 74 ILE 74 75 TYR 75 76 GLU 76 77 ALA 77 78 SER 78 79 ASP 79 80 LYS 80 81 SER 81 82 LEU 82 83 CYS 83 84 MET 84 85 GLY 85 86 ILE 86 87 ASN 87 88 ASP 88 89 ARG 89 90 TYR 90 91 TYR 91 92 LYS 92 93 ILE 93 94 LEU 94 95 PRO 95 96 GLU 96 97 SER 97 98 ASP 98 99 LYS 99 100 GLY 100 101 ALA 101 102 VAL 102 103 LYS 103 104 ALA 104 105 LEU 105 106 ARG 106 107 LEU 107 108 GLN 108 109 ASN 109 110 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 25193 NisI 100.00 227 100.00 100.00 3.78e-70 PDB 2N32 "Nmr Solution Structure Of The N-terminal Domain Of Nisi, A Lipoprotein From Lactococcus Lactis Which Confers Immunity Against N" 100.00 109 100.00 100.00 6.23e-71 DBJ BAL50562 "encodes a protein involved in immunity against nisin [Lactococcus lactis subsp. lactis IO-1]" 100.00 245 99.08 99.08 3.21e-69 EMBL CAA54209 "nisI [Lactococcus lactis]" 100.00 245 100.00 100.00 7.90e-70 GB AAA25193 "encodes a protein involved in immunity against nisin [Lactococcus lactis]" 100.00 245 100.00 100.00 7.90e-70 GB AAQ89591 "nisin immunity protein [Lactococcus lactis subsp. lactis]" 100.00 245 100.00 100.00 8.62e-70 GB AAQ89592 "nisin immunity protein [Lactococcus lactis subsp. lactis]" 100.00 245 100.00 100.00 8.62e-70 GB ADJ56356 "NisI [Lactococcus lactis subsp. lactis]" 100.00 245 100.00 100.00 7.90e-70 GB ADZ63253 "nisin immunity protein NisI [Lactococcus lactis subsp. lactis CV56]" 100.00 245 100.00 100.00 7.90e-70 REF WP_014570409 "nisin immunity protein [Lactococcus lactis]" 100.00 245 100.00 100.00 7.90e-70 REF WP_015425983 "encodes a protein involved in immunity against nisin [Lactococcus lactis]" 100.00 245 99.08 99.08 3.21e-69 REF WP_039114828 "immunity protein [Lactococcus lactis]" 100.00 245 98.17 98.17 1.04e-68 REF WP_042748180 "immunity protein [Lactococcus lactis]" 100.00 245 98.17 98.17 1.19e-68 SP P42708 "RecName: Full=Nisin immunity protein; Flags: Precursor [Lactococcus lactis subsp. lactis]" 100.00 245 100.00 100.00 7.90e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NisI firmicutes 1358 Bacteria . Lactococcus lactis 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 $NisI 'recombinant technology' . Escherichia coli . pET11a-SUMO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DSS 30 uM 'natural abundance' $NisI 400 uM [U-15N] D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_15N13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DSS 30 uM 'natural abundance' $NisI 400 uM '[U-13C; U-15N]' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $15N13C save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $15N13C save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N13C save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N13C save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N13C save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $15N13C save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $15N13C save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $15N13C save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $15N13C save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $15N13C save_ save_3D_HNCACO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $15N13C 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' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCACO' stop_ loop_ _Sample_label $15N $15N13C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NisI _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 3 2 GLN HA H 4.452 0.05 1 2 3 2 GLN HB2 H 2.079 0.05 2 3 3 2 GLN HB3 H 1.964 0.05 2 4 3 2 GLN HG2 H 2.320 0.05 1 5 3 2 GLN HG3 H 2.320 0.05 1 6 3 2 GLN HE21 H 7.570 0.05 1 7 3 2 GLN HE22 H 6.900 0.05 1 8 3 2 GLN C C 175.446 0.20 1 9 3 2 GLN CA C 55.585 0.20 1 10 3 2 GLN CB C 29.958 0.20 1 11 3 2 GLN CG C 33.695 0.20 1 12 3 2 GLN NE2 N 112.585 0.30 1 13 4 3 THR H H 8.407 0.05 1 14 4 3 THR HA H 4.365 0.05 1 15 4 3 THR HB H 4.235 0.05 1 16 4 3 THR HG2 H 1.220 0.05 1 17 4 3 THR C C 174.507 0.20 1 18 4 3 THR CA C 62.018 0.20 1 19 4 3 THR CB C 69.849 0.20 1 20 4 3 THR CG2 C 21.585 0.20 1 21 4 3 THR N N 116.436 0.30 1 22 5 4 SER H H 8.431 0.05 1 23 5 4 SER C C 174.508 0.20 1 24 5 4 SER N N 118.038 0.30 1 25 6 5 HIS HA H 4.734 0.05 1 26 6 5 HIS HB2 H 3.256 0.05 2 27 6 5 HIS HB3 H 3.147 0.05 2 28 6 5 HIS HD2 H 7.153 0.05 1 29 6 5 HIS HE1 H 8.075 0.05 1 30 6 5 HIS C C 175.356 0.20 1 31 6 5 HIS CA C 56.192 0.20 1 32 6 5 HIS CB C 30.532 0.20 1 33 6 5 HIS CD2 C 119.869 0.20 1 34 6 5 HIS CE1 C 137.947 0.20 1 35 7 6 LYS H H 8.373 0.05 1 36 7 6 LYS HA H 4.353 0.05 1 37 7 6 LYS HB2 H 1.875 0.05 2 38 7 6 LYS HB3 H 1.787 0.05 2 39 7 6 LYS HG2 H 1.483 0.05 2 40 7 6 LYS HG3 H 1.413 0.05 2 41 7 6 LYS HD2 H 1.690 0.05 1 42 7 6 LYS HD3 H 1.690 0.05 1 43 7 6 LYS HE2 H 3.037 0.05 1 44 7 6 LYS HE3 H 3.037 0.05 1 45 7 6 LYS C C 176.198 0.20 1 46 7 6 LYS CA C 56.383 0.20 1 47 7 6 LYS CB C 32.955 0.20 1 48 7 6 LYS CG C 25.130 0.20 1 49 7 6 LYS CD C 29.103 0.20 1 50 7 6 LYS CE C 42.212 0.20 1 51 7 6 LYS N N 122.271 0.30 1 52 8 7 LYS H H 8.527 0.05 1 53 8 7 LYS HA H 4.432 0.05 1 54 8 7 LYS HB2 H 1.835 0.05 2 55 8 7 LYS HB3 H 1.866 0.05 2 56 8 7 LYS HG2 H 1.497 0.05 2 57 8 7 LYS HG3 H 1.584 0.05 2 58 8 7 LYS HD2 H 1.798 0.05 2 59 8 7 LYS HD3 H 1.760 0.05 2 60 8 7 LYS HE2 H 3.064 0.05 1 61 8 7 LYS HE3 H 3.064 0.05 1 62 8 7 LYS C C 176.199 0.20 1 63 8 7 LYS CA C 56.800 0.20 1 64 8 7 LYS CB C 34.413 0.20 1 65 8 7 LYS CG C 25.091 0.20 1 66 8 7 LYS CD C 28.984 0.20 1 67 8 7 LYS CE C 42.184 0.20 1 68 8 7 LYS N N 120.952 0.30 1 69 9 8 VAL H H 8.051 0.05 1 70 9 8 VAL HA H 4.629 0.05 1 71 9 8 VAL HB H 1.154 0.05 1 72 9 8 VAL HG1 H -0.134 0.05 2 73 9 8 VAL HG2 H 0.331 0.05 2 74 9 8 VAL C C 175.204 0.20 1 75 9 8 VAL CA C 61.567 0.20 1 76 9 8 VAL CB C 33.483 0.20 1 77 9 8 VAL CG1 C 20.691 0.20 2 78 9 8 VAL CG2 C 21.865 0.20 2 79 9 8 VAL N N 120.461 0.30 1 80 10 9 ARG H H 8.524 0.05 1 81 10 9 ARG HA H 4.852 0.05 1 82 10 9 ARG HB2 H 1.796 0.05 2 83 10 9 ARG HB3 H 1.677 0.05 2 84 10 9 ARG HG2 H 1.561 0.05 1 85 10 9 ARG HG3 H 1.561 0.05 1 86 10 9 ARG HD2 H 3.220 0.05 1 87 10 9 ARG HD3 H 3.220 0.05 1 88 10 9 ARG C C 176.012 0.20 1 89 10 9 ARG CA C 54.775 0.20 1 90 10 9 ARG CB C 33.099 0.20 1 91 10 9 ARG CG C 27.123 0.20 1 92 10 9 ARG CD C 43.762 0.20 1 93 10 9 ARG N N 126.296 0.30 1 94 11 10 PHE H H 9.605 0.05 1 95 11 10 PHE HA H 4.474 0.05 1 96 11 10 PHE HB2 H 2.997 0.05 2 97 11 10 PHE HB3 H 3.220 0.05 2 98 11 10 PHE HD1 H 7.031 0.05 3 99 11 10 PHE HD2 H 7.031 0.05 3 100 11 10 PHE HE1 H 6.580 0.05 3 101 11 10 PHE HE2 H 6.580 0.05 3 102 11 10 PHE C C 176.398 0.20 1 103 11 10 PHE CA C 58.998 0.20 1 104 11 10 PHE CB C 40.092 0.20 1 105 11 10 PHE CD1 C 130.901 0.20 3 106 11 10 PHE CD2 C 130.901 0.20 3 107 11 10 PHE CE1 C 130.589 0.20 3 108 11 10 PHE CE2 C 130.589 0.20 3 109 11 10 PHE N N 130.314 0.30 1 110 12 11 ASP H H 8.806 0.05 1 111 12 11 ASP HA H 4.505 0.05 1 112 12 11 ASP HB2 H 2.561 0.05 2 113 12 11 ASP HB3 H 2.721 0.05 2 114 12 11 ASP C C 176.947 0.20 1 115 12 11 ASP CA C 54.341 0.20 1 116 12 11 ASP CB C 40.883 0.20 1 117 12 11 ASP N N 124.462 0.30 1 118 13 12 GLU H H 8.758 0.05 1 119 13 12 GLU HA H 4.165 0.05 1 120 13 12 GLU HB2 H 2.039 0.05 1 121 13 12 GLU HB3 H 2.039 0.05 1 122 13 12 GLU HG2 H 2.354 0.05 1 123 13 12 GLU HG3 H 2.354 0.05 1 124 13 12 GLU C C 178.261 0.20 1 125 13 12 GLU CA C 57.886 0.20 1 126 13 12 GLU CB C 29.331 0.20 1 127 13 12 GLU CG C 36.054 0.20 1 128 13 12 GLU N N 123.494 0.30 1 129 14 13 GLY H H 9.037 0.05 1 130 14 13 GLY HA2 H 3.905 0.05 2 131 14 13 GLY HA3 H 4.230 0.05 2 132 14 13 GLY C C 173.196 0.20 1 133 14 13 GLY CA C 46.170 0.20 1 134 14 13 GLY N N 111.782 0.30 1 135 15 14 SER H H 7.849 0.05 1 136 15 14 SER HA H 4.883 0.05 1 137 15 14 SER HB2 H 4.067 0.05 2 138 15 14 SER HB3 H 3.878 0.05 2 139 15 14 SER C C 173.946 0.20 1 140 15 14 SER CA C 56.723 0.20 1 141 15 14 SER CB C 66.854 0.20 1 142 15 14 SER N N 113.801 0.30 1 143 16 15 TYR H H 8.190 0.05 1 144 16 15 TYR HA H 4.990 0.05 1 145 16 15 TYR HB2 H 3.222 0.05 2 146 16 15 TYR HB3 H 2.367 0.05 2 147 16 15 TYR HD1 H 6.953 0.05 3 148 16 15 TYR HD2 H 6.953 0.05 3 149 16 15 TYR HE1 H 6.699 0.05 3 150 16 15 TYR HE2 H 6.699 0.05 3 151 16 15 TYR C C 171.507 0.20 1 152 16 15 TYR CA C 56.466 0.20 1 153 16 15 TYR CB C 39.028 0.20 1 154 16 15 TYR CD1 C 134.751 0.20 3 155 16 15 TYR CD2 C 134.751 0.20 3 156 16 15 TYR CE1 C 118.440 0.20 3 157 16 15 TYR CE2 C 118.440 0.20 3 158 16 15 TYR N N 119.916 0.30 1 159 17 16 THR H H 7.741 0.05 1 160 17 16 THR HA H 4.804 0.05 1 161 17 16 THR HB H 4.450 0.05 1 162 17 16 THR HG2 H 0.909 0.05 1 163 17 16 THR C C 174.606 0.20 1 164 17 16 THR CA C 62.137 0.20 1 165 17 16 THR CB C 71.723 0.20 1 166 17 16 THR CG2 C 23.398 0.20 1 167 17 16 THR N N 103.466 0.30 1 168 18 17 ASN H H 8.294 0.05 1 169 18 17 ASN HA H 5.453 0.05 1 170 18 17 ASN HB2 H 2.746 0.05 2 171 18 17 ASN HB3 H 2.868 0.05 2 172 18 17 ASN HD21 H 6.706 0.05 1 173 18 17 ASN HD22 H 7.813 0.05 1 174 18 17 ASN C C 173.590 0.20 1 175 18 17 ASN CA C 52.821 0.20 1 176 18 17 ASN CB C 39.502 0.20 1 177 18 17 ASN N N 121.582 0.30 1 178 18 17 ASN ND2 N 113.650 0.30 1 179 19 18 PHE H H 8.288 0.05 1 180 19 18 PHE HA H 4.911 0.05 1 181 19 18 PHE HB2 H 1.783 0.05 2 182 19 18 PHE HB3 H 1.283 0.05 2 183 19 18 PHE HD1 H 6.538 0.05 3 184 19 18 PHE HD2 H 6.538 0.05 3 185 19 18 PHE HE1 H 6.673 0.05 3 186 19 18 PHE HE2 H 6.673 0.05 3 187 19 18 PHE C C 171.602 0.20 1 188 19 18 PHE CA C 55.075 0.20 1 189 19 18 PHE CB C 40.900 0.20 1 190 19 18 PHE CD1 C 132.862 0.20 3 191 19 18 PHE CD2 C 132.862 0.20 3 192 19 18 PHE CE1 C 129.227 0.20 3 193 19 18 PHE CE2 C 129.227 0.20 3 194 19 18 PHE N N 117.713 0.30 1 195 20 19 ILE H H 8.575 0.05 1 196 20 19 ILE HA H 4.950 0.05 1 197 20 19 ILE HB H 1.639 0.05 1 198 20 19 ILE HG12 H 1.637 0.05 2 199 20 19 ILE HG13 H 1.523 0.05 2 200 20 19 ILE HG2 H 0.779 0.05 1 201 20 19 ILE HD1 H 0.733 0.05 1 202 20 19 ILE C C 175.634 0.20 1 203 20 19 ILE CA C 58.909 0.20 1 204 20 19 ILE CB C 39.954 0.20 1 205 20 19 ILE CG1 C 27.661 0.20 1 206 20 19 ILE CG2 C 17.278 0.20 1 207 20 19 ILE CD1 C 12.579 0.20 1 208 20 19 ILE N N 119.494 0.30 1 209 21 20 TYR H H 9.046 0.05 1 210 21 20 TYR HA H 5.215 0.05 1 211 21 20 TYR HB2 H 2.987 0.05 2 212 21 20 TYR HB3 H 2.489 0.05 2 213 21 20 TYR HD1 H 6.608 0.05 3 214 21 20 TYR HD2 H 6.608 0.05 3 215 21 20 TYR HE1 H 6.515 0.05 3 216 21 20 TYR HE2 H 6.515 0.05 3 217 21 20 TYR C C 174.697 0.20 1 218 21 20 TYR CA C 55.673 0.20 1 219 21 20 TYR CB C 41.089 0.20 1 220 21 20 TYR CD1 C 132.375 0.20 3 221 21 20 TYR CD2 C 132.375 0.20 3 222 21 20 TYR CE1 C 118.046 0.20 3 223 21 20 TYR CE2 C 118.046 0.20 3 224 21 20 TYR N N 127.473 0.30 1 225 22 21 ASP H H 8.898 0.05 1 226 22 21 ASP HA H 4.013 0.05 1 227 22 21 ASP HB2 H 1.230 0.05 2 228 22 21 ASP HB3 H 2.660 0.05 2 229 22 21 ASP C C 174.898 0.20 1 230 22 21 ASP CA C 54.807 0.20 1 231 22 21 ASP CB C 39.309 0.20 1 232 22 21 ASP N N 130.550 0.30 1 233 23 22 ASN H H 8.488 0.05 1 234 23 22 ASN HA H 4.056 0.05 1 235 23 22 ASN HB2 H 3.009 0.05 2 236 23 22 ASN HB3 H 2.886 0.05 2 237 23 22 ASN HD21 H 7.519 0.05 1 238 23 22 ASN HD22 H 6.824 0.05 1 239 23 22 ASN C C 173.759 0.20 1 240 23 22 ASN CA C 54.987 0.20 1 241 23 22 ASN CB C 38.100 0.20 1 242 23 22 ASN N N 107.877 0.30 1 243 23 22 ASN ND2 N 113.649 0.30 1 244 24 23 LYS H H 7.814 0.05 1 245 24 23 LYS HA H 4.611 0.05 1 246 24 23 LYS HB2 H 1.876 0.05 2 247 24 23 LYS HB3 H 1.708 0.05 2 248 24 23 LYS HG2 H 1.330 0.05 2 249 24 23 LYS HG3 H 1.445 0.05 2 250 24 23 LYS HD2 H 1.687 0.05 1 251 24 23 LYS HD3 H 1.687 0.05 1 252 24 23 LYS HE2 H 3.012 0.05 1 253 24 23 LYS HE3 H 3.012 0.05 1 254 24 23 LYS C C 174.412 0.20 1 255 24 23 LYS CA C 55.144 0.20 1 256 24 23 LYS CB C 35.800 0.20 1 257 24 23 LYS CG C 24.820 0.20 1 258 24 23 LYS CD C 28.989 0.20 1 259 24 23 LYS CE C 42.125 0.20 1 260 24 23 LYS N N 120.195 0.30 1 261 25 24 SER H H 8.277 0.05 1 262 25 24 SER HA H 4.762 0.05 1 263 25 24 SER HB2 H 3.825 0.05 2 264 25 24 SER HB3 H 3.598 0.05 2 265 25 24 SER C C 174.322 0.20 1 266 25 24 SER CA C 58.826 0.20 1 267 25 24 SER CB C 63.430 0.20 1 268 25 24 SER N N 116.907 0.30 1 269 26 25 TYR H H 9.129 0.05 1 270 26 25 TYR HA H 5.059 0.05 1 271 26 25 TYR HB2 H 1.132 0.05 2 272 26 25 TYR HB3 H 2.128 0.05 2 273 26 25 TYR HD1 H 6.677 0.05 3 274 26 25 TYR HD2 H 6.677 0.05 3 275 26 25 TYR HE1 H 6.772 0.05 3 276 26 25 TYR HE2 H 6.772 0.05 3 277 26 25 TYR C C 174.697 0.20 1 278 26 25 TYR CA C 56.881 0.20 1 279 26 25 TYR CB C 46.060 0.20 1 280 26 25 TYR CD1 C 133.264 0.20 3 281 26 25 TYR CD2 C 133.264 0.20 3 282 26 25 TYR CE1 C 117.453 0.20 3 283 26 25 TYR CE2 C 117.453 0.20 3 284 26 25 TYR N N 128.597 0.30 1 285 27 26 PHE H H 9.469 0.05 1 286 27 26 PHE HA H 6.090 0.05 1 287 27 26 PHE HB2 H 2.906 0.05 2 288 27 26 PHE HB3 H 3.020 0.05 2 289 27 26 PHE HD1 H 6.940 0.05 3 290 27 26 PHE HD2 H 6.940 0.05 3 291 27 26 PHE C C 173.666 0.20 1 292 27 26 PHE CA C 55.389 0.20 1 293 27 26 PHE CB C 43.275 0.20 1 294 27 26 PHE CD1 C 132.198 0.20 3 295 27 26 PHE CD2 C 132.198 0.20 3 296 27 26 PHE N N 116.972 0.30 1 297 28 27 VAL H H 9.072 0.05 1 298 28 27 VAL HA H 4.179 0.05 1 299 28 27 VAL HB H 2.198 0.05 1 300 28 27 VAL HG1 H 1.333 0.05 2 301 28 27 VAL HG2 H 1.360 0.05 2 302 28 27 VAL C C 176.105 0.20 1 303 28 27 VAL CA C 63.126 0.20 1 304 28 27 VAL CB C 32.408 0.20 1 305 28 27 VAL CG1 C 23.853 0.20 2 306 28 27 VAL CG2 C 22.167 0.20 2 307 28 27 VAL N N 120.466 0.30 1 308 29 28 THR H H 8.334 0.05 1 309 29 28 THR HA H 4.927 0.05 1 310 29 28 THR HB H 4.371 0.05 1 311 29 28 THR HG2 H 0.784 0.05 1 312 29 28 THR C C 171.696 0.20 1 313 29 28 THR CA C 61.678 0.20 1 314 29 28 THR CB C 71.232 0.20 1 315 29 28 THR CG2 C 21.665 0.20 1 316 29 28 THR N N 118.958 0.30 1 317 30 29 ASP H H 7.690 0.05 1 318 30 29 ASP HA H 5.083 0.05 1 319 30 29 ASP HB2 H 2.413 0.05 2 320 30 29 ASP HB3 H 2.704 0.05 2 321 30 29 ASP C C 176.857 0.20 1 322 30 29 ASP CA C 53.722 0.20 1 323 30 29 ASP CB C 42.680 0.20 1 324 30 29 ASP N N 113.028 0.30 1 325 31 30 LYS H H 8.418 0.05 1 326 31 30 LYS HA H 4.470 0.05 1 327 31 30 LYS HB2 H 1.899 0.05 2 328 31 30 LYS HB3 H 1.859 0.05 2 329 31 30 LYS HG2 H 1.423 0.05 1 330 31 30 LYS HG3 H 1.423 0.05 1 331 31 30 LYS HD2 H 1.679 0.05 2 332 31 30 LYS HD3 H 1.735 0.05 2 333 31 30 LYS HE2 H 3.062 0.05 1 334 31 30 LYS HE3 H 3.062 0.05 1 335 31 30 LYS C C 173.666 0.20 1 336 31 30 LYS CA C 54.912 0.20 1 337 31 30 LYS CB C 31.940 0.20 1 338 31 30 LYS CG C 24.437 0.20 1 339 31 30 LYS CD C 28.641 0.20 1 340 31 30 LYS CE C 42.183 0.20 1 341 31 30 LYS N N 120.107 0.30 1 342 32 31 GLU H H 8.500 0.05 1 343 32 31 GLU HA H 4.172 0.05 1 344 32 31 GLU HB2 H 1.687 0.05 1 345 32 31 GLU HB3 H 1.687 0.05 1 346 32 31 GLU HG2 H 1.946 0.05 2 347 32 31 GLU HG3 H 1.763 0.05 2 348 32 31 GLU C C 176.479 0.20 1 349 32 31 GLU CA C 55.367 0.20 1 350 32 31 GLU CB C 30.394 0.20 1 351 32 31 GLU CG C 36.373 0.20 1 352 32 31 GLU N N 129.347 0.30 1 353 33 32 ILE H H 8.633 0.05 1 354 33 32 ILE HA H 4.572 0.05 1 355 33 32 ILE HB H 1.568 0.05 1 356 33 32 ILE HG2 H 0.781 0.05 1 357 33 32 ILE HD1 H 0.669 0.05 1 358 33 32 ILE C C 173.756 0.20 1 359 33 32 ILE CA C 55.631 0.20 1 360 33 32 ILE CB C 39.221 0.20 1 361 33 32 ILE CG2 C 16.359 0.20 1 362 33 32 ILE CD1 C 10.835 0.20 1 363 33 32 ILE N N 129.062 0.30 1 364 34 33 PRO HA H 4.481 0.05 1 365 34 33 PRO HB2 H 2.345 0.05 2 366 34 33 PRO HB3 H 1.944 0.05 2 367 34 33 PRO HG2 H 1.946 0.05 1 368 34 33 PRO HG3 H 1.946 0.05 1 369 34 33 PRO HD2 H 3.654 0.05 2 370 34 33 PRO HD3 H 3.800 0.05 2 371 34 33 PRO C C 177.759 0.20 1 372 34 33 PRO CA C 62.685 0.20 1 373 34 33 PRO CB C 32.479 0.20 1 374 34 33 PRO CG C 27.638 0.20 1 375 34 33 PRO CD C 51.133 0.20 1 376 35 34 GLN H H 8.755 0.05 1 377 35 34 GLN HA H 3.501 0.05 1 378 35 34 GLN HB2 H 2.331 0.05 2 379 35 34 GLN HB3 H 2.126 0.05 2 380 35 34 GLN HG2 H 2.381 0.05 2 381 35 34 GLN HG3 H 2.305 0.05 2 382 35 34 GLN HE21 H 6.865 0.05 1 383 35 34 GLN HE22 H 7.535 0.05 1 384 35 34 GLN C C 177.689 0.20 1 385 35 34 GLN CA C 59.172 0.20 1 386 35 34 GLN CB C 28.460 0.20 1 387 35 34 GLN CG C 33.388 0.20 1 388 35 34 GLN N N 122.041 0.30 1 389 35 34 GLN NE2 N 112.335 0.30 1 390 36 35 GLU H H 9.321 0.05 1 391 36 35 GLU HA H 4.086 0.05 1 392 36 35 GLU HB2 H 1.993 0.05 1 393 36 35 GLU HB3 H 1.993 0.05 1 394 36 35 GLU HG2 H 2.232 0.05 1 395 36 35 GLU HG3 H 2.232 0.05 1 396 36 35 GLU C C 176.574 0.20 1 397 36 35 GLU CA C 58.641 0.20 1 398 36 35 GLU CB C 28.437 0.20 1 399 36 35 GLU CG C 35.880 0.20 1 400 36 35 GLU N N 117.074 0.30 1 401 37 36 ASN H H 8.035 0.05 1 402 37 36 ASN HA H 4.798 0.05 1 403 37 36 ASN HB2 H 3.244 0.05 2 404 37 36 ASN HB3 H 2.473 0.05 2 405 37 36 ASN HD21 H 7.167 0.05 1 406 37 36 ASN HD22 H 6.845 0.05 1 407 37 36 ASN C C 173.127 0.20 1 408 37 36 ASN CA C 52.527 0.20 1 409 37 36 ASN CB C 39.069 0.20 1 410 37 36 ASN N N 117.562 0.30 1 411 37 36 ASN ND2 N 108.628 0.30 1 412 38 37 VAL H H 7.301 0.05 1 413 38 37 VAL HA H 3.307 0.05 1 414 38 37 VAL HB H 1.383 0.05 1 415 38 37 VAL HG1 H -0.085 0.05 2 416 38 37 VAL HG2 H -0.232 0.05 2 417 38 37 VAL C C 175.071 0.20 1 418 38 37 VAL CA C 64.477 0.20 1 419 38 37 VAL CB C 31.696 0.20 1 420 38 37 VAL CG1 C 21.415 0.20 2 421 38 37 VAL CG2 C 21.197 0.20 2 422 38 37 VAL N N 121.629 0.30 1 423 39 38 ASN H H 8.673 0.05 1 424 39 38 ASN HA H 4.940 0.05 1 425 39 38 ASN HB2 H 2.549 0.05 2 426 39 38 ASN HB3 H 2.849 0.05 2 427 39 38 ASN HD21 H 7.405 0.05 1 428 39 38 ASN HD22 H 6.820 0.05 1 429 39 38 ASN C C 174.227 0.20 1 430 39 38 ASN CA C 53.027 0.20 1 431 39 38 ASN CB C 39.438 0.20 1 432 39 38 ASN N N 127.179 0.30 1 433 39 38 ASN ND2 N 110.667 0.30 1 434 40 39 ASN H H 7.951 0.05 1 435 40 39 ASN HA H 4.889 0.05 1 436 40 39 ASN HB2 H 2.776 0.05 2 437 40 39 ASN HB3 H 2.854 0.05 2 438 40 39 ASN HD21 H 7.521 0.05 1 439 40 39 ASN HD22 H 7.136 0.05 1 440 40 39 ASN C C 174.980 0.20 1 441 40 39 ASN CA C 53.498 0.20 1 442 40 39 ASN CB C 40.161 0.20 1 443 40 39 ASN N N 115.158 0.30 1 444 40 39 ASN ND2 N 113.793 0.30 1 445 41 40 SER H H 8.854 0.05 1 446 41 40 SER HA H 4.130 0.05 1 447 41 40 SER HB2 H 3.613 0.05 2 448 41 40 SER HB3 H 3.510 0.05 2 449 41 40 SER C C 173.946 0.20 1 450 41 40 SER CA C 58.787 0.20 1 451 41 40 SER CB C 63.300 0.20 1 452 41 40 SER N N 115.541 0.30 1 453 42 41 LYS H H 9.442 0.05 1 454 42 41 LYS HA H 4.485 0.05 1 455 42 41 LYS HB2 H 1.467 0.05 2 456 42 41 LYS HB3 H 1.697 0.05 2 457 42 41 LYS HG2 H 1.391 0.05 1 458 42 41 LYS HG3 H 1.391 0.05 1 459 42 41 LYS HD2 H 1.625 0.05 1 460 42 41 LYS HD3 H 1.625 0.05 1 461 42 41 LYS HE2 H 2.984 0.05 1 462 42 41 LYS HE3 H 2.984 0.05 1 463 42 41 LYS C C 176.386 0.20 1 464 42 41 LYS CA C 56.017 0.20 1 465 42 41 LYS CB C 34.788 0.20 1 466 42 41 LYS CG C 24.257 0.20 1 467 42 41 LYS CD C 28.410 0.20 1 468 42 41 LYS CE C 41.713 0.20 1 469 42 41 LYS N N 125.426 0.30 1 470 43 42 VAL H H 7.697 0.05 1 471 43 42 VAL HA H 4.263 0.05 1 472 43 42 VAL HB H 1.795 0.05 1 473 43 42 VAL HG1 H 0.783 0.05 1 474 43 42 VAL HG2 H 0.783 0.05 1 475 43 42 VAL C C 174.133 0.20 1 476 43 42 VAL CA C 61.160 0.20 1 477 43 42 VAL CB C 35.591 0.20 1 478 43 42 VAL CG1 C 21.491 0.20 1 479 43 42 VAL CG2 C 21.491 0.20 1 480 43 42 VAL N N 116.813 0.30 1 481 44 43 LYS H H 8.658 0.05 1 482 44 43 LYS HA H 4.921 0.05 1 483 44 43 LYS HB2 H 1.686 0.05 1 484 44 43 LYS HB3 H 1.686 0.05 1 485 44 43 LYS HG2 H 1.154 0.05 2 486 44 43 LYS HG3 H 1.404 0.05 2 487 44 43 LYS HD2 H 1.608 0.05 1 488 44 43 LYS HD3 H 1.608 0.05 1 489 44 43 LYS HE2 H 2.941 0.05 1 490 44 43 LYS HE3 H 2.941 0.05 1 491 44 43 LYS C C 176.480 0.20 1 492 44 43 LYS CA C 54.723 0.20 1 493 44 43 LYS CB C 32.685 0.20 1 494 44 43 LYS CG C 24.847 0.20 1 495 44 43 LYS CD C 29.171 0.20 1 496 44 43 LYS CE C 42.067 0.20 1 497 44 43 LYS N N 127.754 0.30 1 498 45 44 PHE H H 8.643 0.05 1 499 45 44 PHE HA H 4.852 0.05 1 500 45 44 PHE HB2 H 3.196 0.05 2 501 45 44 PHE HB3 H 3.061 0.05 2 502 45 44 PHE HD1 H 6.900 0.05 3 503 45 44 PHE HD2 H 6.900 0.05 3 504 45 44 PHE C C 171.038 0.20 1 505 45 44 PHE CA C 57.197 0.20 1 506 45 44 PHE CB C 41.195 0.20 1 507 45 44 PHE CD1 C 131.169 0.20 3 508 45 44 PHE CD2 C 131.169 0.20 3 509 45 44 PHE N N 122.607 0.30 1 510 46 45 TYR H H 8.423 0.05 1 511 46 45 TYR HA H 5.046 0.05 1 512 46 45 TYR HB2 H 2.825 0.05 2 513 46 45 TYR HB3 H 2.724 0.05 2 514 46 45 TYR HD1 H 6.935 0.05 3 515 46 45 TYR HD2 H 6.935 0.05 3 516 46 45 TYR HE1 H 6.620 0.05 3 517 46 45 TYR HE2 H 6.620 0.05 3 518 46 45 TYR C C 174.419 0.20 1 519 46 45 TYR CA C 56.646 0.20 1 520 46 45 TYR CB C 42.273 0.20 1 521 46 45 TYR CD1 C 132.887 0.20 3 522 46 45 TYR CD2 C 132.887 0.20 3 523 46 45 TYR CE1 C 117.867 0.20 3 524 46 45 TYR CE2 C 117.867 0.20 3 525 46 45 TYR N N 125.028 0.30 1 526 47 46 LYS H H 8.616 0.05 1 527 47 46 LYS HA H 4.217 0.05 1 528 47 46 LYS HB2 H 1.741 0.05 2 529 47 46 LYS HB3 H 1.590 0.05 2 530 47 46 LYS HG2 H 1.266 0.05 2 531 47 46 LYS HG3 H 1.040 0.05 2 532 47 46 LYS HD2 H 1.447 0.05 2 533 47 46 LYS HD3 H 1.752 0.05 2 534 47 46 LYS HE2 H 3.025 0.05 2 535 47 46 LYS HE3 H 2.825 0.05 2 536 47 46 LYS C C 171.181 0.20 1 537 47 46 LYS CA C 55.756 0.20 1 538 47 46 LYS CB C 36.785 0.20 1 539 47 46 LYS CG C 25.031 0.20 1 540 47 46 LYS CD C 28.913 0.20 1 541 47 46 LYS CE C 42.224 0.20 1 542 47 46 LYS N N 130.536 0.30 1 543 48 47 LEU H H 8.255 0.05 1 544 48 47 LEU HA H 4.973 0.05 1 545 48 47 LEU HB2 H 1.487 0.05 2 546 48 47 LEU HB3 H 1.531 0.05 2 547 48 47 LEU HG H 1.366 0.05 1 548 48 47 LEU HD1 H 0.767 0.05 2 549 48 47 LEU HD2 H 0.830 0.05 2 550 48 47 LEU C C 176.290 0.20 1 551 48 47 LEU CA C 53.993 0.20 1 552 48 47 LEU CB C 43.984 0.20 1 553 48 47 LEU CG C 27.679 0.20 1 554 48 47 LEU CD1 C 25.423 0.20 2 555 48 47 LEU CD2 C 25.684 0.20 2 556 48 47 LEU N N 127.739 0.30 1 557 49 48 LEU H H 9.087 0.05 1 558 49 48 LEU HA H 4.648 0.05 1 559 49 48 LEU HB2 H 1.511 0.05 2 560 49 48 LEU HB3 H 1.104 0.05 2 561 49 48 LEU HG H 1.207 0.05 1 562 49 48 LEU HD1 H 0.563 0.05 2 563 49 48 LEU HD2 H 0.811 0.05 2 564 49 48 LEU C C 173.806 0.20 1 565 49 48 LEU CA C 53.473 0.20 1 566 49 48 LEU CB C 46.033 0.20 1 567 49 48 LEU CG C 26.571 0.20 1 568 49 48 LEU CD1 C 26.539 0.20 2 569 49 48 LEU CD2 C 23.947 0.20 2 570 49 48 LEU N N 126.770 0.30 1 571 50 49 ILE H H 8.652 0.05 1 572 50 49 ILE HA H 4.575 0.05 1 573 50 49 ILE HB H 1.574 0.05 1 574 50 49 ILE HG12 H 1.371 0.05 1 575 50 49 ILE HG13 H 1.371 0.05 1 576 50 49 ILE HG2 H 0.548 0.05 1 577 50 49 ILE HD1 H 0.568 0.05 1 578 50 49 ILE C C 174.879 0.20 1 579 50 49 ILE CA C 60.847 0.20 1 580 50 49 ILE CB C 38.348 0.20 1 581 50 49 ILE CG1 C 26.917 0.20 1 582 50 49 ILE CG2 C 18.562 0.20 1 583 50 49 ILE CD1 C 13.553 0.20 1 584 50 49 ILE N N 123.299 0.30 1 585 51 50 VAL H H 8.855 0.05 1 586 51 50 VAL HA H 4.522 0.05 1 587 51 50 VAL HB H 1.473 0.05 1 588 51 50 VAL HG1 H 0.472 0.05 2 589 51 50 VAL HG2 H 0.377 0.05 2 590 51 50 VAL C C 175.446 0.20 1 591 51 50 VAL CA C 60.328 0.20 1 592 51 50 VAL CB C 34.585 0.20 1 593 51 50 VAL CG1 C 22.339 0.20 2 594 51 50 VAL CG2 C 20.261 0.20 2 595 51 50 VAL N N 125.827 0.30 1 596 52 51 ASP H H 8.734 0.05 1 597 52 51 ASP HA H 4.247 0.05 1 598 52 51 ASP HB2 H 3.118 0.05 2 599 52 51 ASP HB3 H 2.467 0.05 2 600 52 51 ASP C C 177.041 0.20 1 601 52 51 ASP CA C 54.803 0.20 1 602 52 51 ASP CB C 43.073 0.20 1 603 52 51 ASP N N 126.875 0.30 1 604 53 52 MET H H 8.674 0.05 1 605 53 52 MET HA H 4.029 0.05 1 606 53 52 MET HB2 H 2.044 0.05 1 607 53 52 MET HB3 H 2.044 0.05 1 608 53 52 MET HG2 H 2.346 0.05 2 609 53 52 MET HG3 H 2.504 0.05 2 610 53 52 MET HE H 1.969 0.05 1 611 53 52 MET C C 176.949 0.20 1 612 53 52 MET CA C 58.384 0.20 1 613 53 52 MET CB C 33.485 0.20 1 614 53 52 MET CG C 32.849 0.20 1 615 53 52 MET CE C 16.739 0.20 1 616 53 52 MET N N 125.458 0.30 1 617 54 53 LYS H H 8.706 0.05 1 618 54 53 LYS HA H 4.352 0.05 1 619 54 53 LYS HB2 H 1.959 0.05 2 620 54 53 LYS HB3 H 1.917 0.05 2 621 54 53 LYS HG2 H 1.465 0.05 2 622 54 53 LYS HG3 H 1.377 0.05 2 623 54 53 LYS HD2 H 1.681 0.05 1 624 54 53 LYS HD3 H 1.681 0.05 1 625 54 53 LYS HE2 H 2.970 0.05 1 626 54 53 LYS HE3 H 2.970 0.05 1 627 54 53 LYS C C 177.976 0.20 1 628 54 53 LYS CA C 57.771 0.20 1 629 54 53 LYS CB C 32.633 0.20 1 630 54 53 LYS CG C 25.025 0.20 1 631 54 53 LYS CD C 28.621 0.20 1 632 54 53 LYS CE C 42.072 0.20 1 633 54 53 LYS N N 117.199 0.30 1 634 55 54 SER H H 8.386 0.05 1 635 55 54 SER HA H 4.479 0.05 1 636 55 54 SER HB2 H 4.008 0.05 2 637 55 54 SER HB3 H 3.806 0.05 2 638 55 54 SER C C 175.163 0.20 1 639 55 54 SER CA C 58.367 0.20 1 640 55 54 SER CB C 65.427 0.20 1 641 55 54 SER N N 113.331 0.30 1 642 56 55 GLU H H 8.185 0.05 1 643 56 55 GLU HA H 3.908 0.05 1 644 56 55 GLU HB2 H 2.549 0.05 2 645 56 55 GLU HB3 H 2.425 0.05 2 646 56 55 GLU HG2 H 2.096 0.05 2 647 56 55 GLU HG3 H 2.204 0.05 2 648 56 55 GLU C C 174.042 0.20 1 649 56 55 GLU CA C 58.607 0.20 1 650 56 55 GLU CB C 26.887 0.20 1 651 56 55 GLU CG C 37.592 0.20 1 652 56 55 GLU N N 117.068 0.30 1 653 57 56 LYS H H 7.483 0.05 1 654 57 56 LYS HA H 4.562 0.05 1 655 57 56 LYS HB2 H 1.657 0.05 2 656 57 56 LYS HB3 H 1.842 0.05 2 657 57 56 LYS HG2 H 1.473 0.05 1 658 57 56 LYS HG3 H 1.473 0.05 1 659 57 56 LYS HD2 H 1.707 0.05 1 660 57 56 LYS HD3 H 1.707 0.05 1 661 57 56 LYS HE2 H 3.046 0.05 1 662 57 56 LYS HE3 H 3.046 0.05 1 663 57 56 LYS C C 175.822 0.20 1 664 57 56 LYS CA C 55.331 0.20 1 665 57 56 LYS CB C 34.246 0.20 1 666 57 56 LYS CG C 25.118 0.20 1 667 57 56 LYS CD C 28.748 0.20 1 668 57 56 LYS CE C 42.346 0.20 1 669 57 56 LYS N N 116.992 0.30 1 670 58 57 LEU H H 8.412 0.05 1 671 58 57 LEU HA H 4.852 0.05 1 672 58 57 LEU HB2 H 1.583 0.05 2 673 58 57 LEU HB3 H 1.781 0.05 2 674 58 57 LEU HG H 1.787 0.05 1 675 58 57 LEU HD1 H 0.967 0.05 2 676 58 57 LEU HD2 H 0.893 0.05 2 677 58 57 LEU C C 177.689 0.20 1 678 58 57 LEU CA C 54.723 0.20 1 679 58 57 LEU CB C 41.650 0.20 1 680 58 57 LEU CG C 27.915 0.20 1 681 58 57 LEU CD1 C 26.027 0.20 2 682 58 57 LEU CD2 C 24.902 0.20 2 683 58 57 LEU N N 120.205 0.30 1 684 59 58 LEU H H 8.840 0.05 1 685 59 58 LEU HA H 4.749 0.05 1 686 59 58 LEU HB2 H 1.733 0.05 2 687 59 58 LEU HB3 H 1.350 0.05 2 688 59 58 LEU HD1 H 0.868 0.05 2 689 59 58 LEU HD2 H 0.846 0.05 2 690 59 58 LEU C C 177.134 0.20 1 691 59 58 LEU CA C 52.952 0.20 1 692 59 58 LEU CB C 46.017 0.20 1 693 59 58 LEU CD1 C 22.448 0.20 2 694 59 58 LEU CD2 C 26.677 0.20 2 695 59 58 LEU N N 122.692 0.30 1 696 60 59 SER H H 8.667 0.05 1 697 60 59 SER HA H 4.554 0.05 1 698 60 59 SER HB2 H 3.963 0.05 2 699 60 59 SER HB3 H 3.906 0.05 2 700 60 59 SER C C 174.416 0.20 1 701 60 59 SER CA C 58.764 0.20 1 702 60 59 SER CB C 63.997 0.20 1 703 60 59 SER N N 112.433 0.30 1 704 61 60 SER H H 7.428 0.05 1 705 61 60 SER HA H 4.488 0.05 1 706 61 60 SER HB2 H 3.823 0.05 2 707 61 60 SER HB3 H 3.765 0.05 2 708 61 60 SER C C 172.635 0.20 1 709 61 60 SER CA C 57.152 0.20 1 710 61 60 SER CB C 65.012 0.20 1 711 61 60 SER N N 114.204 0.30 1 712 62 61 SER H H 8.548 0.05 1 713 62 61 SER HA H 4.165 0.05 1 714 62 61 SER HB2 H 3.753 0.05 1 715 62 61 SER HB3 H 3.753 0.05 1 716 62 61 SER C C 173.666 0.20 1 717 62 61 SER CA C 59.190 0.20 1 718 62 61 SER CB C 64.048 0.20 1 719 62 61 SER N N 117.104 0.30 1 720 63 62 ASN H H 8.496 0.05 1 721 63 62 ASN HA H 4.779 0.05 1 722 63 62 ASN HB2 H 3.242 0.05 2 723 63 62 ASN HB3 H 2.887 0.05 2 724 63 62 ASN HD21 H 7.570 0.05 1 725 63 62 ASN HD22 H 7.093 0.05 1 726 63 62 ASN C C 176.103 0.20 1 727 63 62 ASN CA C 51.999 0.20 1 728 63 62 ASN CB C 39.595 0.20 1 729 63 62 ASN N N 119.422 0.30 1 730 63 62 ASN ND2 N 112.666 0.30 1 731 64 63 LYS H H 8.296 0.05 1 732 64 63 LYS HA H 4.187 0.05 1 733 64 63 LYS HB2 H 1.849 0.05 1 734 64 63 LYS HB3 H 1.849 0.05 1 735 64 63 LYS HG2 H 1.448 0.05 1 736 64 63 LYS HG3 H 1.448 0.05 1 737 64 63 LYS HD2 H 1.687 0.05 1 738 64 63 LYS HD3 H 1.687 0.05 1 739 64 63 LYS HE2 H 3.000 0.05 1 740 64 63 LYS HE3 H 3.000 0.05 1 741 64 63 LYS C C 176.666 0.20 1 742 64 63 LYS CA C 58.474 0.20 1 743 64 63 LYS CB C 32.136 0.20 1 744 64 63 LYS CG C 24.636 0.20 1 745 64 63 LYS CD C 28.958 0.20 1 746 64 63 LYS CE C 42.057 0.20 1 747 64 63 LYS N N 117.042 0.30 1 748 65 64 ASN H H 8.500 0.05 1 749 65 64 ASN HA H 5.062 0.05 1 750 65 64 ASN HB2 H 2.665 0.05 2 751 65 64 ASN HB3 H 3.023 0.05 2 752 65 64 ASN HD21 H 6.952 0.05 1 753 65 64 ASN HD22 H 7.896 0.05 1 754 65 64 ASN C C 174.050 0.20 1 755 65 64 ASN CA C 52.562 0.20 1 756 65 64 ASN CB C 40.251 0.20 1 757 65 64 ASN N N 116.406 0.30 1 758 65 64 ASN ND2 N 113.926 0.30 1 759 66 65 SER H H 7.744 0.05 1 760 66 65 SER HA H 5.313 0.05 1 761 66 65 SER HB2 H 3.712 0.05 2 762 66 65 SER HB3 H 3.572 0.05 2 763 66 65 SER C C 173.573 0.20 1 764 66 65 SER CA C 57.611 0.20 1 765 66 65 SER CB C 67.079 0.20 1 766 66 65 SER N N 114.734 0.30 1 767 67 66 VAL H H 8.939 0.05 1 768 67 66 VAL HA H 4.446 0.05 1 769 67 66 VAL HB H 1.877 0.05 1 770 67 66 VAL HG1 H 0.863 0.05 2 771 67 66 VAL HG2 H 0.784 0.05 2 772 67 66 VAL C C 173.573 0.20 1 773 67 66 VAL CA C 60.209 0.20 1 774 67 66 VAL CB C 35.475 0.20 1 775 67 66 VAL CG1 C 21.328 0.20 2 776 67 66 VAL CG2 C 21.303 0.20 2 777 67 66 VAL N N 119.080 0.30 1 778 68 67 THR H H 8.351 0.05 1 779 68 67 THR HA H 4.748 0.05 1 780 68 67 THR HB H 3.889 0.05 1 781 68 67 THR HG2 H 0.989 0.05 1 782 68 67 THR C C 173.291 0.20 1 783 68 67 THR CA C 61.969 0.20 1 784 68 67 THR CB C 69.537 0.20 1 785 68 67 THR CG2 C 22.059 0.20 1 786 68 67 THR N N 122.115 0.30 1 787 69 68 LEU H H 9.463 0.05 1 788 69 68 LEU HA H 4.367 0.05 1 789 69 68 LEU HB2 H 1.517 0.05 2 790 69 68 LEU HB3 H 0.782 0.05 2 791 69 68 LEU HG H 1.042 0.05 1 792 69 68 LEU HD1 H -0.037 0.05 2 793 69 68 LEU HD2 H 0.330 0.05 2 794 69 68 LEU C C 173.853 0.20 1 795 69 68 LEU CA C 53.268 0.20 1 796 69 68 LEU CB C 43.548 0.20 1 797 69 68 LEU CG C 26.375 0.20 1 798 69 68 LEU CD1 C 23.194 0.20 2 799 69 68 LEU CD2 C 25.297 0.20 2 800 69 68 LEU N N 129.225 0.30 1 801 70 69 VAL H H 8.719 0.05 1 802 70 69 VAL HA H 3.972 0.05 1 803 70 69 VAL HB H 2.018 0.05 1 804 70 69 VAL HG1 H 0.660 0.05 2 805 70 69 VAL HG2 H 0.803 0.05 2 806 70 69 VAL C C 175.166 0.20 1 807 70 69 VAL CA C 61.879 0.20 1 808 70 69 VAL CB C 31.328 0.20 1 809 70 69 VAL CG1 C 22.190 0.20 2 810 70 69 VAL CG2 C 20.711 0.20 2 811 70 69 VAL N N 123.636 0.30 1 812 71 70 LEU H H 8.938 0.05 1 813 71 70 LEU HA H 4.945 0.05 1 814 71 70 LEU HB2 H 1.733 0.05 2 815 71 70 LEU HB3 H 1.516 0.05 2 816 71 70 LEU HG H 1.432 0.05 1 817 71 70 LEU HD1 H 0.619 0.05 2 818 71 70 LEU HD2 H 0.385 0.05 2 819 71 70 LEU C C 175.174 0.20 1 820 71 70 LEU CA C 53.993 0.20 1 821 71 70 LEU CB C 40.850 0.20 1 822 71 70 LEU CG C 27.697 0.20 1 823 71 70 LEU CD1 C 25.872 0.20 2 824 71 70 LEU CD2 C 26.169 0.20 2 825 71 70 LEU N N 131.997 0.30 1 826 72 71 ASN H H 9.058 0.05 1 827 72 71 ASN HA H 4.936 0.05 1 828 72 71 ASN HB2 H 2.620 0.05 2 829 72 71 ASN HB3 H 2.221 0.05 2 830 72 71 ASN HD21 H 6.720 0.05 1 831 72 71 ASN HD22 H 7.403 0.05 1 832 72 71 ASN C C 173.289 0.20 1 833 72 71 ASN CA C 52.702 0.20 1 834 72 71 ASN CB C 42.007 0.20 1 835 72 71 ASN N N 121.451 0.30 1 836 72 71 ASN ND2 N 112.275 0.30 1 837 73 72 ASN H H 6.921 0.05 1 838 73 72 ASN HA H 4.413 0.05 1 839 73 72 ASN HB2 H 3.429 0.05 2 840 73 72 ASN HB3 H 2.036 0.05 2 841 73 72 ASN HD21 H 6.789 0.05 1 842 73 72 ASN HD22 H 6.904 0.05 1 843 73 72 ASN C C 173.010 0.20 1 844 73 72 ASN CA C 55.596 0.20 1 845 73 72 ASN CB C 37.471 0.20 1 846 73 72 ASN N N 115.659 0.30 1 847 73 72 ASN ND2 N 110.306 0.30 1 848 74 73 ILE H H 8.116 0.05 1 849 74 73 ILE HA H 5.052 0.05 1 850 74 73 ILE HB H 1.354 0.05 1 851 74 73 ILE HG12 H 0.800 0.05 2 852 74 73 ILE HG13 H 1.458 0.05 2 853 74 73 ILE HG2 H 0.724 0.05 1 854 74 73 ILE HD1 H 0.103 0.05 1 855 74 73 ILE C C 175.195 0.20 1 856 74 73 ILE CA C 59.829 0.20 1 857 74 73 ILE CB C 39.888 0.20 1 858 74 73 ILE CG1 C 28.522 0.20 1 859 74 73 ILE CG2 C 17.886 0.20 1 860 74 73 ILE CD1 C 12.586 0.20 1 861 74 73 ILE N N 116.003 0.30 1 862 75 74 TYR H H 9.843 0.05 1 863 75 74 TYR HA H 4.994 0.05 1 864 75 74 TYR HB2 H 2.829 0.05 2 865 75 74 TYR HB3 H 2.709 0.05 2 866 75 74 TYR HD1 H 6.938 0.05 3 867 75 74 TYR HD2 H 6.938 0.05 3 868 75 74 TYR HE1 H 7.082 0.05 3 869 75 74 TYR HE2 H 7.082 0.05 3 870 75 74 TYR C C 174.416 0.20 1 871 75 74 TYR CA C 56.427 0.20 1 872 75 74 TYR CB C 42.284 0.20 1 873 75 74 TYR CD1 C 133.473 0.20 3 874 75 74 TYR CD2 C 133.473 0.20 3 875 75 74 TYR CE1 C 119.399 0.20 3 876 75 74 TYR CE2 C 119.399 0.20 3 877 75 74 TYR N N 126.454 0.30 1 878 76 75 GLU H H 8.589 0.05 1 879 76 75 GLU HA H 4.992 0.05 1 880 76 75 GLU HB2 H 1.876 0.05 2 881 76 75 GLU HB3 H 2.149 0.05 2 882 76 75 GLU HG2 H 2.484 0.05 2 883 76 75 GLU HG3 H 2.155 0.05 2 884 76 75 GLU C C 175.447 0.20 1 885 76 75 GLU CA C 55.279 0.20 1 886 76 75 GLU CB C 32.694 0.20 1 887 76 75 GLU CG C 37.861 0.20 1 888 76 75 GLU N N 119.823 0.30 1 889 77 76 ALA H H 9.156 0.05 1 890 77 76 ALA HA H 5.078 0.05 1 891 77 76 ALA HB H 1.445 0.05 1 892 77 76 ALA C C 180.231 0.20 1 893 77 76 ALA CA C 50.907 0.20 1 894 77 76 ALA CB C 21.130 0.20 1 895 77 76 ALA N N 127.429 0.30 1 896 78 77 SER H H 9.019 0.05 1 897 78 77 SER HA H 4.076 0.05 1 898 78 77 SER HB2 H 3.970 0.05 2 899 78 77 SER HB3 H 3.881 0.05 2 900 78 77 SER C C 174.511 0.20 1 901 78 77 SER CA C 61.345 0.20 1 902 78 77 SER CB C 62.941 0.20 1 903 78 77 SER N N 117.103 0.30 1 904 79 78 ASP H H 7.889 0.05 1 905 79 78 ASP HA H 4.639 0.05 1 906 79 78 ASP HB2 H 3.084 0.05 2 907 79 78 ASP HB3 H 2.579 0.05 2 908 79 78 ASP C C 176.749 0.20 1 909 79 78 ASP CA C 53.193 0.20 1 910 79 78 ASP CB C 39.717 0.20 1 911 79 78 ASP N N 119.556 0.30 1 912 80 79 LYS H H 8.291 0.05 1 913 80 79 LYS HA H 3.872 0.05 1 914 80 79 LYS HB2 H 2.092 0.05 2 915 80 79 LYS HB3 H 2.379 0.05 2 916 80 79 LYS HG2 H 1.474 0.05 2 917 80 79 LYS HG3 H 1.379 0.05 2 918 80 79 LYS HD2 H 1.682 0.05 1 919 80 79 LYS HD3 H 1.682 0.05 1 920 80 79 LYS HE2 H 3.023 0.05 1 921 80 79 LYS HE3 H 3.023 0.05 1 922 80 79 LYS C C 176.303 0.20 1 923 80 79 LYS CA C 58.718 0.20 1 924 80 79 LYS CB C 28.984 0.20 1 925 80 79 LYS CG C 25.295 0.20 1 926 80 79 LYS CD C 28.799 0.20 1 927 80 79 LYS CE C 42.311 0.20 1 928 80 79 LYS N N 111.675 0.30 1 929 81 80 SER H H 8.039 0.05 1 930 81 80 SER HA H 4.476 0.05 1 931 81 80 SER HB2 H 4.069 0.05 2 932 81 80 SER HB3 H 3.919 0.05 2 933 81 80 SER C C 172.079 0.20 1 934 81 80 SER CA C 59.582 0.20 1 935 81 80 SER CB C 63.976 0.20 1 936 81 80 SER N N 115.843 0.30 1 937 82 81 LEU H H 9.040 0.05 1 938 82 81 LEU HA H 5.635 0.05 1 939 82 81 LEU HB2 H 1.782 0.05 2 940 82 81 LEU HB3 H 1.192 0.05 2 941 82 81 LEU HG H 1.870 0.05 1 942 82 81 LEU HD1 H 0.900 0.05 2 943 82 81 LEU HD2 H 0.861 0.05 2 944 82 81 LEU C C 177.887 0.20 1 945 82 81 LEU CA C 53.466 0.20 1 946 82 81 LEU CB C 45.028 0.20 1 947 82 81 LEU CG C 27.143 0.20 1 948 82 81 LEU CD1 C 25.903 0.20 2 949 82 81 LEU CD2 C 23.010 0.20 2 950 82 81 LEU N N 118.812 0.30 1 951 83 82 CYS H H 9.377 0.05 1 952 83 82 CYS HA H 5.566 0.05 1 953 83 82 CYS HB2 H 2.985 0.05 2 954 83 82 CYS HB3 H 2.501 0.05 2 955 83 82 CYS C C 170.853 0.20 1 956 83 82 CYS CA C 55.243 0.20 1 957 83 82 CYS CB C 32.285 0.20 1 958 83 82 CYS N N 114.737 0.30 1 959 84 83 MET H H 9.615 0.05 1 960 84 83 MET HA H 5.687 0.05 1 961 84 83 MET HB2 H 1.961 0.05 1 962 84 83 MET HB3 H 1.961 0.05 1 963 84 83 MET HG2 H 2.692 0.05 1 964 84 83 MET HG3 H 2.692 0.05 1 965 84 83 MET HE H 1.126 0.05 1 966 84 83 MET C C 176.417 0.20 1 967 84 83 MET CA C 53.755 0.20 1 968 84 83 MET CB C 38.556 0.20 1 969 84 83 MET CG C 30.788 0.20 1 970 84 83 MET CE C 16.629 0.20 1 971 84 83 MET N N 123.566 0.30 1 972 85 84 GLY H H 8.596 0.05 1 973 85 84 GLY HA2 H 4.560 0.05 2 974 85 84 GLY HA3 H 4.024 0.05 2 975 85 84 GLY C C 173.572 0.20 1 976 85 84 GLY CA C 46.295 0.20 1 977 85 84 GLY N N 114.559 0.30 1 978 86 85 ILE H H 8.457 0.05 1 979 86 85 ILE HA H 4.713 0.05 1 980 86 85 ILE HB H 1.909 0.05 1 981 86 85 ILE HG2 H 0.412 0.05 1 982 86 85 ILE HD1 H 0.838 0.05 1 983 86 85 ILE C C 175.542 0.20 1 984 86 85 ILE CA C 60.908 0.20 1 985 86 85 ILE CB C 39.818 0.20 1 986 86 85 ILE CG2 C 17.985 0.20 1 987 86 85 ILE CD1 C 14.485 0.20 1 988 86 85 ILE N N 125.930 0.30 1 989 87 86 ASN H H 9.278 0.05 1 990 87 86 ASN HA H 4.181 0.05 1 991 87 86 ASN HB2 H 3.071 0.05 1 992 87 86 ASN HB3 H 3.071 0.05 1 993 87 86 ASN HD21 H 7.166 0.05 1 994 87 86 ASN HD22 H 6.964 0.05 1 995 87 86 ASN C C 174.611 0.20 1 996 87 86 ASN CA C 57.359 0.20 1 997 87 86 ASN CB C 35.529 0.20 1 998 87 86 ASN N N 126.026 0.30 1 999 87 86 ASN ND2 N 108.896 0.30 1 1000 88 87 ASP HA H 4.466 0.05 1 1001 88 87 ASP HB2 H 3.005 0.05 2 1002 88 87 ASP HB3 H 2.800 0.05 2 1003 88 87 ASP C C 174.416 0.20 1 1004 88 87 ASP CA C 55.151 0.20 1 1005 88 87 ASP CB C 39.571 0.20 1 1006 89 88 ARG H H 8.194 0.05 1 1007 89 88 ARG HA H 4.507 0.05 1 1008 89 88 ARG HB2 H 1.929 0.05 2 1009 89 88 ARG HB3 H 1.809 0.05 2 1010 89 88 ARG HG2 H 1.710 0.05 1 1011 89 88 ARG HG3 H 1.710 0.05 1 1012 89 88 ARG HD2 H 3.191 0.05 1 1013 89 88 ARG HD3 H 3.191 0.05 1 1014 89 88 ARG C C 174.790 0.20 1 1015 89 88 ARG CA C 54.550 0.20 1 1016 89 88 ARG CB C 35.293 0.20 1 1017 89 88 ARG CG C 27.623 0.20 1 1018 89 88 ARG CD C 44.248 0.20 1 1019 89 88 ARG N N 120.783 0.30 1 1020 90 89 TYR H H 8.318 0.05 1 1021 90 89 TYR HA H 5.400 0.05 1 1022 90 89 TYR HB2 H 2.323 0.05 2 1023 90 89 TYR HB3 H 3.129 0.05 2 1024 90 89 TYR HD1 H 6.670 0.05 3 1025 90 89 TYR HD2 H 6.670 0.05 3 1026 90 89 TYR HE1 H 6.198 0.05 3 1027 90 89 TYR HE2 H 6.198 0.05 3 1028 90 89 TYR C C 174.883 0.20 1 1029 90 89 TYR CA C 56.913 0.20 1 1030 90 89 TYR CB C 41.211 0.20 1 1031 90 89 TYR CD1 C 133.026 0.20 3 1032 90 89 TYR CD2 C 133.026 0.20 3 1033 90 89 TYR CE1 C 117.787 0.20 3 1034 90 89 TYR CE2 C 117.787 0.20 3 1035 90 89 TYR N N 119.284 0.30 1 1036 91 90 TYR H H 8.905 0.05 1 1037 91 90 TYR HA H 5.124 0.05 1 1038 91 90 TYR HB2 H 2.490 0.05 2 1039 91 90 TYR HB3 H 3.319 0.05 2 1040 91 90 TYR HD1 H 6.881 0.05 3 1041 91 90 TYR HD2 H 6.881 0.05 3 1042 91 90 TYR HE1 H 6.639 0.05 3 1043 91 90 TYR HE2 H 6.639 0.05 3 1044 91 90 TYR C C 175.916 0.20 1 1045 91 90 TYR CA C 57.442 0.20 1 1046 91 90 TYR CB C 42.037 0.20 1 1047 91 90 TYR CD1 C 133.095 0.20 3 1048 91 90 TYR CD2 C 133.095 0.20 3 1049 91 90 TYR CE1 C 117.894 0.20 3 1050 91 90 TYR CE2 C 117.894 0.20 3 1051 91 90 TYR N N 119.855 0.30 1 1052 92 91 LYS H H 8.978 0.05 1 1053 92 91 LYS HA H 4.396 0.05 1 1054 92 91 LYS HB2 H 2.023 0.05 2 1055 92 91 LYS HB3 H 1.766 0.05 2 1056 92 91 LYS HG2 H 1.678 0.05 2 1057 92 91 LYS HG3 H 1.434 0.05 2 1058 92 91 LYS HD2 H 1.793 0.05 1 1059 92 91 LYS HD3 H 1.793 0.05 1 1060 92 91 LYS HE2 H 3.038 0.05 2 1061 92 91 LYS HE3 H 2.969 0.05 2 1062 92 91 LYS C C 176.199 0.20 1 1063 92 91 LYS CA C 57.446 0.20 1 1064 92 91 LYS CB C 32.562 0.20 1 1065 92 91 LYS CG C 24.744 0.20 1 1066 92 91 LYS CD C 29.668 0.20 1 1067 92 91 LYS CE C 41.471 0.20 1 1068 92 91 LYS N N 124.213 0.30 1 1069 93 92 ILE H H 8.410 0.05 1 1070 93 92 ILE HA H 5.430 0.05 1 1071 93 92 ILE HB H 1.926 0.05 1 1072 93 92 ILE HG2 H 1.172 0.05 1 1073 93 92 ILE HD1 H 0.585 0.05 1 1074 93 92 ILE C C 173.572 0.20 1 1075 93 92 ILE CA C 59.110 0.20 1 1076 93 92 ILE CB C 40.283 0.20 1 1077 93 92 ILE CG2 C 19.418 0.20 1 1078 93 92 ILE CD1 C 14.624 0.20 1 1079 93 92 ILE N N 122.120 0.30 1 1080 94 93 LEU H H 8.298 0.05 1 1081 94 93 LEU HA H 5.078 0.05 1 1082 94 93 LEU HB2 H 1.020 0.05 2 1083 94 93 LEU HB3 H 1.717 0.05 2 1084 94 93 LEU HD1 H 1.206 0.05 1 1085 94 93 LEU HD2 H 1.206 0.05 1 1086 94 93 LEU C C 172.822 0.20 1 1087 94 93 LEU CA C 51.554 0.20 1 1088 94 93 LEU CB C 46.125 0.20 1 1089 94 93 LEU CD2 C 22.914 0.20 1 1090 94 93 LEU N N 122.103 0.30 1 1091 95 94 PRO HA H 4.176 0.05 1 1092 95 94 PRO HB2 H 1.930 0.05 2 1093 95 94 PRO HB3 H 2.062 0.05 2 1094 95 94 PRO HG2 H 1.770 0.05 2 1095 95 94 PRO HG3 H 1.436 0.05 2 1096 95 94 PRO HD2 H 3.837 0.05 2 1097 95 94 PRO HD3 H 3.710 0.05 2 1098 95 94 PRO C C 177.335 0.20 1 1099 95 94 PRO CA C 62.180 0.20 1 1100 95 94 PRO CB C 32.561 0.20 1 1101 95 94 PRO CG C 27.804 0.20 1 1102 95 94 PRO CD C 50.759 0.20 1 1103 96 95 GLU H H 8.040 0.05 1 1104 96 95 GLU HA H 3.899 0.05 1 1105 96 95 GLU HB2 H 1.847 0.05 2 1106 96 95 GLU HB3 H 1.761 0.05 2 1107 96 95 GLU HG2 H 2.150 0.05 2 1108 96 95 GLU HG3 H 2.077 0.05 2 1109 96 95 GLU C C 177.227 0.20 1 1110 96 95 GLU CA C 59.198 0.20 1 1111 96 95 GLU CB C 29.337 0.20 1 1112 96 95 GLU CG C 35.314 0.20 1 1113 96 95 GLU N N 121.544 0.30 1 1114 97 96 SER H H 8.038 0.05 1 1115 97 96 SER HA H 4.115 0.05 1 1116 97 96 SER HB2 H 4.013 0.05 2 1117 97 96 SER HB3 H 3.829 0.05 2 1118 97 96 SER C C 175.354 0.20 1 1119 97 96 SER CA C 60.391 0.20 1 1120 97 96 SER CB C 62.455 0.20 1 1121 97 96 SER N N 113.205 0.30 1 1122 98 97 ASP H H 8.145 0.05 1 1123 98 97 ASP HA H 4.924 0.05 1 1124 98 97 ASP HB2 H 3.049 0.05 2 1125 98 97 ASP HB3 H 2.781 0.05 2 1126 98 97 ASP C C 176.103 0.20 1 1127 98 97 ASP CA C 55.004 0.20 1 1128 98 97 ASP CB C 41.659 0.20 1 1129 98 97 ASP N N 121.938 0.30 1 1130 99 98 LYS H H 7.597 0.05 1 1131 99 98 LYS HA H 3.784 0.05 1 1132 99 98 LYS HB2 H 1.380 0.05 2 1133 99 98 LYS HB3 H 1.491 0.05 2 1134 99 98 LYS HG2 H 0.925 0.05 2 1135 99 98 LYS HG3 H 0.675 0.05 2 1136 99 98 LYS HD2 H 1.308 0.05 2 1137 99 98 LYS HD3 H 1.258 0.05 2 1138 99 98 LYS HE2 H 2.494 0.05 2 1139 99 98 LYS HE3 H 2.498 0.05 2 1140 99 98 LYS C C 177.419 0.20 1 1141 99 98 LYS CA C 58.796 0.20 1 1142 99 98 LYS CB C 32.482 0.20 1 1143 99 98 LYS CG C 24.916 0.20 1 1144 99 98 LYS CD C 29.272 0.20 1 1145 99 98 LYS CE C 41.857 0.20 1 1146 99 98 LYS N N 120.892 0.30 1 1147 100 99 GLY H H 8.532 0.05 1 1148 100 99 GLY HA2 H 4.054 0.05 2 1149 100 99 GLY HA3 H 3.663 0.05 2 1150 100 99 GLY C C 174.687 0.20 1 1151 100 99 GLY CA C 46.021 0.20 1 1152 100 99 GLY N N 109.727 0.30 1 1153 101 100 ALA H H 8.058 0.05 1 1154 101 100 ALA HA H 4.421 0.05 1 1155 101 100 ALA HB H 1.496 0.05 1 1156 101 100 ALA C C 177.696 0.20 1 1157 101 100 ALA CA C 53.118 0.20 1 1158 101 100 ALA CB C 19.983 0.20 1 1159 101 100 ALA N N 124.238 0.30 1 1160 102 101 VAL H H 7.746 0.05 1 1161 102 101 VAL HA H 4.206 0.05 1 1162 102 101 VAL HB H 2.102 0.05 1 1163 102 101 VAL HG1 H 1.016 0.05 2 1164 102 101 VAL HG2 H 1.183 0.05 2 1165 102 101 VAL C C 174.697 0.20 1 1166 102 101 VAL CA C 61.651 0.20 1 1167 102 101 VAL CB C 34.440 0.20 1 1168 102 101 VAL CG1 C 21.460 0.20 2 1169 102 101 VAL CG2 C 21.857 0.20 2 1170 102 101 VAL N N 118.527 0.30 1 1171 103 102 LYS H H 8.513 0.05 1 1172 103 102 LYS HA H 4.247 0.05 1 1173 103 102 LYS HB2 H 1.955 0.05 2 1174 103 102 LYS HB3 H 1.861 0.05 2 1175 103 102 LYS HG2 H 1.673 0.05 2 1176 103 102 LYS HG3 H 1.598 0.05 2 1177 103 102 LYS HD2 H 1.735 0.05 1 1178 103 102 LYS HD3 H 1.735 0.05 1 1179 103 102 LYS HE2 H 3.056 0.05 1 1180 103 102 LYS HE3 H 3.056 0.05 1 1181 103 102 LYS C C 176.386 0.20 1 1182 103 102 LYS CA C 56.556 0.20 1 1183 103 102 LYS CB C 33.266 0.20 1 1184 103 102 LYS CG C 25.034 0.20 1 1185 103 102 LYS CD C 28.776 0.20 1 1186 103 102 LYS CE C 42.174 0.20 1 1187 103 102 LYS N N 125.684 0.30 1 1188 104 103 ALA H H 8.223 0.05 1 1189 104 103 ALA HA H 4.883 0.05 1 1190 104 103 ALA HB H 1.554 0.05 1 1191 104 103 ALA C C 176.689 0.20 1 1192 104 103 ALA CA C 51.572 0.20 1 1193 104 103 ALA CB C 20.249 0.20 1 1194 104 103 ALA N N 123.059 0.30 1 1195 105 104 LEU H H 7.950 0.05 1 1196 105 104 LEU HA H 3.699 0.05 1 1197 105 104 LEU HB2 H 1.527 0.05 2 1198 105 104 LEU HB3 H 1.236 0.05 2 1199 105 104 LEU HG H 1.285 0.05 1 1200 105 104 LEU HD1 H 0.363 0.05 2 1201 105 104 LEU HD2 H 0.704 0.05 2 1202 105 104 LEU C C 175.167 0.20 1 1203 105 104 LEU CA C 56.373 0.20 1 1204 105 104 LEU CB C 43.439 0.20 1 1205 105 104 LEU CG C 26.463 0.20 1 1206 105 104 LEU CD1 C 22.579 0.20 2 1207 105 104 LEU CD2 C 25.906 0.20 2 1208 105 104 LEU N N 121.548 0.30 1 1209 106 105 ARG H H 8.133 0.05 1 1210 106 105 ARG HA H 4.729 0.05 1 1211 106 105 ARG HB2 H 1.987 0.05 2 1212 106 105 ARG HB3 H 1.908 0.05 2 1213 106 105 ARG HG2 H 1.849 0.05 2 1214 106 105 ARG HG3 H 1.707 0.05 2 1215 106 105 ARG HD2 H 3.309 0.05 1 1216 106 105 ARG HD3 H 3.309 0.05 1 1217 106 105 ARG C C 177.324 0.20 1 1218 106 105 ARG CA C 54.733 0.20 1 1219 106 105 ARG CB C 31.417 0.20 1 1220 106 105 ARG CG C 27.871 0.20 1 1221 106 105 ARG CD C 43.853 0.20 1 1222 106 105 ARG N N 125.731 0.30 1 1223 107 106 LEU H H 8.776 0.05 1 1224 107 106 LEU HA H 4.025 0.05 1 1225 107 106 LEU HB2 H 1.621 0.05 2 1226 107 106 LEU HB3 H 1.438 0.05 2 1227 107 106 LEU HG H 1.633 0.05 1 1228 107 106 LEU HD1 H 0.460 0.05 2 1229 107 106 LEU HD2 H 0.245 0.05 2 1230 107 106 LEU C C 178.095 0.20 1 1231 107 106 LEU CA C 56.645 0.20 1 1232 107 106 LEU CB C 41.681 0.20 1 1233 107 106 LEU CG C 26.447 0.20 1 1234 107 106 LEU CD1 C 25.244 0.20 2 1235 107 106 LEU CD2 C 23.117 0.20 2 1236 107 106 LEU N N 124.054 0.30 1 1237 108 107 GLN H H 8.240 0.05 1 1238 108 107 GLN HA H 4.151 0.05 1 1239 108 107 GLN HB2 H 2.133 0.05 2 1240 108 107 GLN HB3 H 1.989 0.05 2 1241 108 107 GLN HG2 H 2.559 0.05 2 1242 108 107 GLN HG3 H 2.377 0.05 2 1243 108 107 GLN HE21 H 7.634 0.05 1 1244 108 107 GLN HE22 H 7.106 0.05 1 1245 108 107 GLN C C 175.448 0.20 1 1246 108 107 GLN CA C 58.126 0.20 1 1247 108 107 GLN CB C 27.880 0.20 1 1248 108 107 GLN CG C 34.576 0.20 1 1249 108 107 GLN N N 114.492 0.30 1 1250 108 107 GLN NE2 N 112.432 0.30 1 1251 109 108 ASN H H 7.281 0.05 1 1252 109 108 ASN HA H 4.401 0.05 1 1253 109 108 ASN HB2 H 2.354 0.05 2 1254 109 108 ASN HB3 H 1.755 0.05 2 1255 109 108 ASN HD21 H 8.347 0.05 1 1256 109 108 ASN HD22 H 6.787 0.05 1 1257 109 108 ASN C C 174.417 0.20 1 1258 109 108 ASN CA C 54.349 0.20 1 1259 109 108 ASN CB C 39.017 0.20 1 1260 109 108 ASN N N 116.192 0.30 1 1261 109 108 ASN ND2 N 116.776 0.30 1 1262 110 109 PHE H H 7.437 0.05 1 1263 110 109 PHE HA H 4.405 0.05 1 1264 110 109 PHE HB2 H 2.719 0.05 2 1265 110 109 PHE HB3 H 3.246 0.05 2 1266 110 109 PHE HD1 H 7.277 0.05 3 1267 110 109 PHE HD2 H 7.277 0.05 3 1268 110 109 PHE HE1 H 7.076 0.05 3 1269 110 109 PHE HE2 H 7.076 0.05 3 1270 110 109 PHE HZ H 6.870 0.05 1 1271 110 109 PHE C C 179.941 0.20 1 1272 110 109 PHE CA C 60.002 0.20 1 1273 110 109 PHE CB C 40.771 0.20 1 1274 110 109 PHE CD1 C 131.943 0.20 3 1275 110 109 PHE CD2 C 131.943 0.20 3 1276 110 109 PHE CE1 C 130.608 0.20 3 1277 110 109 PHE CE2 C 130.608 0.20 3 1278 110 109 PHE CZ C 129.266 0.20 1 1279 110 109 PHE N N 124.168 0.30 1 stop_ save_