data_15009 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Side Chain 1H, 13C, 15N Chemical Shift Assignments for Sporulation Phosphotransferase F Mutant I90A ; _BMRB_accession_number 15009 _BMRB_flat_file_name bmr15009.str _Entry_type original _Submission_date 2006-11-01 _Accession_date 2006-11-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'I90A mutation of Spo0F from Bacillus subtilis' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McLaughlin Patrick D. . 2 Bobay Benjamin G. . 3 Regel Erin J. . 4 Thomspon Richele J. . 5 Hoch James A. . 6 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" 684 "13C chemical shifts" 523 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-05-09 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15008 'Spo0F H101A mutant' 15010 'Spo0F L66A mutant' 15011 'Spo0F Y13A mutant' stop_ _Original_release_date 2007-05-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Predominantly buried residues in the response regulator Spo0F influence specific sensor kinase recognition' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17350627 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McLaughlin Patrick D. . 2 Bobay Benjamin G. . 3 Regel Erin J. . 4 Thomspon Richele J. . 5 Hoch James A. . 6 Cavanagh John . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 581 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1425 _Page_last 1429 _Year 2007 _Details . loop_ _Keyword mutant Spo0F sporulation 'surface recognition' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Spo0FI90A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Spo0FI90A monomer' $Spo0FI90A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Spo0FI90A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Spo0FI90A _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function Phosphotransferase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 144 _Mol_residue_sequence ; MMNEKILIVDDQYGIRILLN EVFNKEGYQTFQAANGLQAL DIVTKERPDLVLLDMKIPGM DGIEILKRMKVIDENIRVII MTAYGELDMAQESKELGALT HFAKPFDIDEIRDAVKKYLP LKSNLEHHHHHHLKSNLEHH HHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 ASN 4 GLU 5 LYS 6 ILE 7 LEU 8 ILE 9 VAL 10 ASP 11 ASP 12 GLN 13 TYR 14 GLY 15 ILE 16 ARG 17 ILE 18 LEU 19 LEU 20 ASN 21 GLU 22 VAL 23 PHE 24 ASN 25 LYS 26 GLU 27 GLY 28 TYR 29 GLN 30 THR 31 PHE 32 GLN 33 ALA 34 ALA 35 ASN 36 GLY 37 LEU 38 GLN 39 ALA 40 LEU 41 ASP 42 ILE 43 VAL 44 THR 45 LYS 46 GLU 47 ARG 48 PRO 49 ASP 50 LEU 51 VAL 52 LEU 53 LEU 54 ASP 55 MET 56 LYS 57 ILE 58 PRO 59 GLY 60 MET 61 ASP 62 GLY 63 ILE 64 GLU 65 ILE 66 LEU 67 LYS 68 ARG 69 MET 70 LYS 71 VAL 72 ILE 73 ASP 74 GLU 75 ASN 76 ILE 77 ARG 78 VAL 79 ILE 80 ILE 81 MET 82 THR 83 ALA 84 TYR 85 GLY 86 GLU 87 LEU 88 ASP 89 MET 90 ALA 91 GLN 92 GLU 93 SER 94 LYS 95 GLU 96 LEU 97 GLY 98 ALA 99 LEU 100 THR 101 HIS 102 PHE 103 ALA 104 LYS 105 PRO 106 PHE 107 ASP 108 ILE 109 ASP 110 GLU 111 ILE 112 ARG 113 ASP 114 ALA 115 VAL 116 LYS 117 LYS 118 TYR 119 LEU 120 PRO 121 LEU 122 LYS 123 SER 124 ASN 125 LEU 126 GLU 127 HIS 128 HIS 129 HIS 130 HIS 131 HIS 132 HIS 133 LEU 134 LYS 135 SER 136 ASN 137 LEU 138 GLU 139 HIS 140 HIS 141 HIS 142 HIS 143 HIS 144 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 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 15008 Spo0FH101A 91.67 132 98.48 98.48 4.55e-87 BMRB 15010 Spo0FL66A 91.67 132 98.48 98.48 3.28e-87 BMRB 15011 Spo0FY13A 91.67 132 98.48 98.48 7.94e-87 PDB 1F51 "A Transient Interaction Between Two Phosphorelay Proteins Trapped In A Crystal Lattice Reveals The Mechanism Of Molecular Recog" 82.64 119 98.32 98.32 8.15e-77 PDB 1FSP "Nmr Solution Structure Of Bacillus Subtilis Spo0f Protein, 20 Structures" 86.11 124 99.19 99.19 5.26e-82 PDB 1NAT "Crystal Structure Of Spoof From Bacillus Subtilis" 86.11 124 99.19 99.19 5.26e-82 PDB 1PEY "Crystal Structure Of The Response Regulator Spo0f Complexed With Mn2+" 86.11 124 98.39 98.39 6.84e-81 PDB 1PUX "Nmr Solution Structure Of Bef3-Activated Spo0f, 20 Conformers" 86.11 124 99.19 99.19 5.26e-82 PDB 1SRR "Crystal Structure Of A Phosphatase Resistant Mutant Of Sporulation Response Regulator Spo0f From Bacillus Subtilis" 86.11 124 98.39 98.39 6.84e-81 PDB 2FSP "Nmr Solution Structure Of Bacillus Subtilis Spo0f Protein, Minimized Average Structure" 86.11 124 99.19 99.19 5.26e-82 PDB 2FTK "Berylloflouride Spo0f Complex With Spo0b" 86.11 124 97.58 97.58 6.76e-80 PDB 2JVI "Nmr Solution Structure Of The Hyper-Sporulation Response Regulator Spo0f Mutant H101a From Bacillus Subtilis" 91.67 132 98.48 98.48 4.55e-87 PDB 2JVJ "Nmr Solution Structure Of The Hyper-Sporulation Response Regulator Spo0f Mutant I90a From Bacillus Subtilis" 91.67 132 100.00 100.00 6.65e-89 PDB 2JVK "Nmr Solution Structure Of The Hyper-Sporulation Response Regulator Spo0f Mutant L66a From Bacillus Subtilis" 91.67 132 98.48 98.48 3.28e-87 PDB 3Q15 "Crystal Structure Of Raph Complexed With Spo0f" 86.11 126 99.19 99.19 4.87e-82 DBJ BAI87374 "two-component response regulator [Bacillus subtilis subsp. natto BEST195]" 86.11 124 99.19 99.19 5.26e-82 DBJ BAM55796 "two-component response regulator [Bacillus subtilis BEST7613]" 85.42 123 99.19 99.19 2.95e-81 DBJ BAM59808 "two-component response regulator [Bacillus subtilis BEST7003]" 85.42 123 99.19 99.19 2.95e-81 DBJ GAK81027 "two-component response regulator [Bacillus subtilis Miyagi-4]" 86.11 124 99.19 99.19 5.26e-82 EMBL CAA27217 "unnamed protein product [Bacillus subtilis]" 86.11 124 99.19 99.19 5.26e-82 EMBL CAA89872 "spo0F [Bacillus subtilis subsp. subtilis str. 168]" 86.11 124 99.19 99.19 5.26e-82 EMBL CAB15730 "two-component response regulator [Bacillus subtilis subsp. subtilis str. 168]" 86.11 124 99.19 99.19 5.26e-82 EMBL CCU60811 "Sporulation initiation phosphotransferase (Spo0F) [Bacillus subtilis E1]" 86.11 124 99.19 99.19 5.26e-82 EMBL CEI59521 "sporulation initiation phosphotransferase F [Bacillus subtilis]" 86.11 124 99.19 99.19 5.26e-82 GB AAA16802 "spo0F [Bacillus subtilis]" 86.11 124 99.19 99.19 5.26e-82 GB AAA22787 "Spo0F protein [Bacillus subtilis]" 86.11 124 99.19 99.19 5.26e-82 GB ADM39703 "two-component response regulator [Bacillus subtilis subsp. spizizenii str. W23]" 85.42 123 99.19 99.19 2.95e-81 GB ADP34224 "two-component response regulator [Bacillus atrophaeus 1942]" 85.42 123 97.56 99.19 4.14e-80 GB ADV94523 "two-component response regulator [Bacillus subtilis BSn5]" 85.42 123 99.19 99.19 2.95e-81 PRF 1306301A "spo0F gene" 86.11 123 98.39 98.39 1.25e-79 REF NP_391594 "sporulation initiation phosphotransferase F [Bacillus subtilis subsp. subtilis str. 168]" 86.11 124 99.19 99.19 5.26e-82 REF WP_003221952 "MULTISPECIES: two-component system response regulator [Bacillales]" 85.42 123 99.19 99.19 2.95e-81 REF WP_003227621 "two-component system response regulator [Bacillus subtilis]" 86.11 124 99.19 99.19 5.26e-82 REF WP_010328945 "MULTISPECIES: two-component system response regulator [Bacillus]" 85.42 123 97.56 99.19 8.23e-80 REF WP_013390680 "two-component system response regulator [Bacillus atrophaeus]" 85.42 123 97.56 99.19 4.14e-80 SP P06628 "RecName: Full=Sporulation initiation phosphotransferase F; AltName: Full=Stage 0 sporulation protein F" 86.11 124 99.19 99.19 5.26e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Spo0FI90A 'Bacillus subtilis' 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 $Spo0FI90A 'recombinant technology' . Escherichia coli . pET23 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Spo0FI90A . mM 1.0 2.0 '[U-99% 13C; U-99% 15N]' TRIS 25 mM . . none 'potassium chloride' 50 mM . . none stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5 loop_ _Vendor _Address _Electronic_address 'B Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 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' 50 . mM pH 6.9 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.25144953 $entry_citation $entry_citation water H 1 protons ppm 4.74 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.101329188 $entry_citation $entry_citation 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_ _Software_label $NMRView stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D H(CCO)NH' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Spo0FI90A monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 MET HA H 3.67 0.001 1 2 2 2 MET HB2 H 1.956 0.001 2 3 2 2 MET HB3 H 2.1 0.001 2 4 2 2 MET HG2 H 2.084 0.001 2 5 2 2 MET C C 175.078 0.2 1 6 2 2 MET CA C 53.483 0.2 1 7 2 2 MET CB C 30.149 0.2 1 8 3 3 ASN H H 8.417 0.001 1 9 3 3 ASN HA H 4.403 0.001 1 10 3 3 ASN HB2 H 2.474 0.001 2 11 3 3 ASN HD21 H 6.992 0.001 2 12 3 3 ASN HD22 H 7.718 0.001 2 13 3 3 ASN C C 173.998 0.2 1 14 3 3 ASN CA C 51.752 0.2 1 15 3 3 ASN CB C 36.525 0.2 1 16 3 3 ASN N N 117.851 0.2 1 17 3 3 ASN ND2 N 112.76 0.2 1 18 4 4 GLU H H 8.456 0.001 1 19 4 4 GLU HA H 4.299 0.001 1 20 4 4 GLU HB2 H 2.176 0.001 2 21 4 4 GLU HB3 H 1.808 0.001 2 22 4 4 GLU HG2 H 2.386 0.001 2 23 4 4 GLU HG3 H 2.252 0.001 2 24 4 4 GLU C C 175.844 0.2 1 25 4 4 GLU CA C 56.745 0.2 1 26 4 4 GLU CB C 28.86 0.2 1 27 4 4 GLU CG C 35.587 0.2 1 28 4 4 GLU N N 119.13 0.2 1 29 5 5 LYS H H 9.24 0.001 1 30 5 5 LYS HA H 5.434 0.001 1 31 5 5 LYS HB2 H 1.541 0.001 2 32 5 5 LYS HB3 H 1.838 0.001 2 33 5 5 LYS HD2 H 1.642 0.001 2 34 5 5 LYS HE2 H 2.943 0.001 2 35 5 5 LYS HE3 H 2.769 0.001 2 36 5 5 LYS C C 176.187 0.2 1 37 5 5 LYS CA C 53.3 0.2 1 38 5 5 LYS CB C 35.771 0.2 1 39 5 5 LYS N N 120.522 0.2 1 40 6 6 ILE H H 8.852 0.001 1 41 6 6 ILE HA H 4.858 0.001 1 42 6 6 ILE HB H 1.167 0.001 1 43 6 6 ILE HG12 H -0.523 0.001 1 44 6 6 ILE HG13 H 0.935 0.001 1 45 6 6 ILE HG2 H 0.268 0.001 1 46 6 6 ILE HD1 H -0.684 0.001 1 47 6 6 ILE C C 174.208 0.2 1 48 6 6 ILE CA C 57.263 0.2 1 49 6 6 ILE CB C 40.066 0.2 1 50 6 6 ILE CG1 C 25.598 0.2 1 51 6 6 ILE CG2 C 14.51 0.2 1 52 6 6 ILE CD1 C 11.792 0.2 1 53 6 6 ILE N N 121.833 0.2 1 54 7 7 LEU H H 8.756 0.001 1 55 7 7 LEU HA H 4.972 0.001 1 56 7 7 LEU HB2 H 1.707 0.001 2 57 7 7 LEU HB3 H 0.986 0.001 2 58 7 7 LEU HD1 H 0.64 0.001 1 59 7 7 LEU HD2 H 0.769 0.001 1 60 7 7 LEU C C 173.192 0.2 1 61 7 7 LEU CA C 50.614 0.2 1 62 7 7 LEU CB C 42.889 0.2 1 63 7 7 LEU CD1 C 25.245 0.2 2 64 7 7 LEU CD2 C 19.814 0.2 2 65 7 7 LEU N N 128.042 0.2 1 66 8 8 ILE H H 9.038 0.001 1 67 8 8 ILE HA H 4.296 0.001 1 68 8 8 ILE HB H 1.803 0.001 1 69 8 8 ILE HG12 H 1.645 0.001 1 70 8 8 ILE HG2 H 0.909 0.001 1 71 8 8 ILE HD1 H 0.905 0.001 1 72 8 8 ILE C C 173.617 0.2 1 73 8 8 ILE CA C 59.214 0.2 1 74 8 8 ILE CB C 38.483 0.2 1 75 8 8 ILE CG1 C 26.794 0.2 1 76 8 8 ILE CG2 C 18.055 0.2 1 77 8 8 ILE CD1 C 13.167 0.2 1 78 8 8 ILE N N 129.089 0.2 1 79 9 9 VAL H H 9.101 0.001 1 80 9 9 VAL HA H 4.881 0.001 1 81 9 9 VAL HB H 2.339 0.001 1 82 9 9 VAL HG1 H 0.63 0.001 1 83 9 9 VAL HG2 H 0.49 0.001 1 84 9 9 VAL C C 173.62 0.2 1 85 9 9 VAL CA C 57.89 0.2 1 86 9 9 VAL CB C 29.711 0.2 1 87 9 9 VAL CG1 C 19.276 0.2 2 88 9 9 VAL CG2 C 18.522 0.2 2 89 9 9 VAL N N 128.697 0.2 1 90 10 10 ASP H H 7.902 0.001 1 91 10 10 ASP HA H 4.913 0.001 1 92 10 10 ASP HB2 H 2.316 0.001 2 93 10 10 ASP HB3 H 2.255 0.001 2 94 10 10 ASP C C 175.15 0.2 1 95 10 10 ASP CA C 52.673 0.2 1 96 10 10 ASP CB C 43.022 0.2 1 97 10 10 ASP N N 123.754 0.2 1 98 11 11 ASP H H 9.155 0.001 1 99 11 11 ASP HA H 4.497 0.001 1 100 11 11 ASP HB2 H 2.842 0.001 2 101 11 11 ASP HB3 H 2.628 0.001 2 102 11 11 ASP C C 176.538 0.2 1 103 11 11 ASP CA C 53.614 0.2 1 104 11 11 ASP CB C 40.461 0.2 1 105 11 11 ASP N N 127.14 0.2 1 106 12 12 GLN H H 9.627 0.001 1 107 12 12 GLN HA H 4.356 0.001 1 108 12 12 GLN HB2 H 1.944 0.001 2 109 12 12 GLN HB3 H 2.103 0.001 2 110 12 12 GLN HG2 H 2.305 0.001 2 111 12 12 GLN HG3 H 2.423 0.001 2 112 12 12 GLN C C 176.017 0.2 1 113 12 12 GLN CA C 53.295 0.2 1 114 12 12 GLN CB C 26.178 0.2 1 115 12 12 GLN CG C 32.226 0.2 1 116 12 12 GLN N N 121.396 0.2 1 117 13 13 TYR H H 8.889 0.001 1 118 13 13 TYR HA H 3.856 0.001 1 119 13 13 TYR HB2 H 2.928 0.001 2 120 13 13 TYR HB3 H 3.191 0.001 2 121 13 13 TYR HE1 H 6.781 0.001 3 122 13 13 TYR C C 176.435 0.2 1 123 13 13 TYR CA C 59.754 0.2 1 124 13 13 TYR CB C 36.714 0.2 1 125 13 13 TYR CE1 C 118.062 0.2 3 126 13 13 TYR N N 129.778 0.2 1 127 14 14 GLY H H 8.875 0.001 1 128 14 14 GLY HA2 H 3.535 0.001 2 129 14 14 GLY HA3 H 3.768 0.001 2 130 14 14 GLY C C 176.607 0.2 1 131 14 14 GLY CA C 44.64 0.2 1 132 14 14 GLY N N 103.779 0.2 1 133 15 15 ILE H H 6.931 0.001 1 134 15 15 ILE HA H 3.881 0.001 1 135 15 15 ILE HB H 2.013 0.001 1 136 15 15 ILE HG12 H 1.291 0.001 1 137 15 15 ILE HG13 H 0.999 0.001 1 138 15 15 ILE HG2 H 0.578 0.001 1 139 15 15 ILE HD1 H 0.847 0.001 1 140 15 15 ILE C C 177.153 0.2 1 141 15 15 ILE CA C 59.645 0.2 1 142 15 15 ILE CB C 34.265 0.2 1 143 15 15 ILE CG1 C 25.559 0.2 1 144 15 15 ILE CG2 C 7.896 0.2 1 145 15 15 ILE CD1 C 16.667 0.2 1 146 15 15 ILE N N 120.753 0.2 1 147 16 16 ARG H H 7.808 0.001 1 148 16 16 ARG HA H 3.703 0.001 1 149 16 16 ARG HB2 H 1.647 0.001 2 150 16 16 ARG HB3 H 1.844 0.001 2 151 16 16 ARG HG2 H 1.172 0.001 2 152 16 16 ARG HD2 H 2.944 0.001 2 153 16 16 ARG HD3 H 3.869 0.001 2 154 16 16 ARG C C 178.443 0.2 1 155 16 16 ARG CA C 59.247 0.2 1 156 16 16 ARG CB C 28.485 0.2 1 157 16 16 ARG CG C 27.335 0.2 1 158 16 16 ARG CD C 41.762 0.2 1 159 16 16 ARG N N 120.03 0.2 1 160 17 17 ILE H H 8.204 0.001 1 161 17 17 ILE HA H 3.748 0.001 1 162 17 17 ILE HB H 1.538 0.001 1 163 17 17 ILE HG12 H 1.237 0.001 1 164 17 17 ILE HG13 H 0.926 0.001 1 165 17 17 ILE HG2 H 0.667 0.001 1 166 17 17 ILE HD1 H 0.546 0.001 1 167 17 17 ILE C C 178.43 0.2 1 168 17 17 ILE CA C 61.17 0.2 1 169 17 17 ILE CB C 35.1 0.2 1 170 17 17 ILE CG1 C 25.549 0.2 1 171 17 17 ILE CG2 C 16.745 0.2 1 172 17 17 ILE CD1 C 10.513 0.2 1 173 17 17 ILE N N 115.49 0.2 1 174 18 18 LEU H H 7.225 0.001 1 175 18 18 LEU HA H 4.155 0.001 1 176 18 18 LEU HB2 H 1.733 0.001 2 177 18 18 LEU HB3 H 1.68 0.001 2 178 18 18 LEU HG H 1.437 0.001 1 179 18 18 LEU HD2 H 0.837 0.001 1 180 18 18 LEU C C 178.745 0.2 1 181 18 18 LEU CA C 55.939 0.2 1 182 18 18 LEU CB C 40.519 0.2 1 183 18 18 LEU CG C 23.176 0.2 1 184 18 18 LEU CD2 C 21.625 0.2 2 185 18 18 LEU N N 124.22 0.2 1 186 19 19 LEU H H 8.174 0.001 1 187 19 19 LEU HA H 3.658 0.001 1 188 19 19 LEU HB2 H 1.069 0.001 2 189 19 19 LEU HB3 H 1.344 0.001 2 190 19 19 LEU HG H 1.81 0.001 1 191 19 19 LEU HD1 H 0.77 0.001 1 192 19 19 LEU HD2 H 0.359 0.001 1 193 19 19 LEU C C 178.002 0.2 1 194 19 19 LEU CA C 55.248 0.2 1 195 19 19 LEU CB C 39.73 0.2 1 196 19 19 LEU CG C 28.05 0.2 1 197 19 19 LEU CD1 C 24.21 0.2 2 198 19 19 LEU CD2 C 20.332 0.2 2 199 19 19 LEU N N 117.058 0.2 1 200 20 20 ASN H H 8.38 0.001 1 201 20 20 ASN HA H 4.026 0.001 1 202 20 20 ASN HB2 H 2.743 0.001 2 203 20 20 ASN HB3 H 2.534 0.001 2 204 20 20 ASN HD21 H 6.887 0.001 2 205 20 20 ASN HD22 H 7.569 0.001 2 206 20 20 ASN C C 176.618 0.2 1 207 20 20 ASN CA C 55.808 0.2 1 208 20 20 ASN CB C 38.233 0.2 1 209 20 20 ASN N N 117.798 0.2 1 210 20 20 ASN ND2 N 115.008 0.2 1 211 21 21 GLU H H 7.932 0.001 1 212 21 21 GLU HA H 3.951 0.001 1 213 21 21 GLU HB2 H 2.069 0.001 2 214 21 21 GLU HB3 H 1.858 0.001 2 215 21 21 GLU HG2 H 2.161 0.001 2 216 21 21 GLU HG3 H 2.269 0.001 2 217 21 21 GLU C C 179.136 0.2 1 218 21 21 GLU CA C 57.374 0.2 1 219 21 21 GLU CB C 27.415 0.2 1 220 21 21 GLU CG C 34.289 0.2 1 221 21 21 GLU N N 118.773 0.2 1 222 22 22 VAL H H 7.935 0.001 1 223 22 22 VAL HA H 3.472 0.001 1 224 22 22 VAL HB H 1.623 0.001 1 225 22 22 VAL HG1 H 0.279 0.001 1 226 22 22 VAL HG2 H 0.815 0.001 1 227 22 22 VAL C C 178.745 0.2 1 228 22 22 VAL CA C 63.939 0.2 1 229 22 22 VAL CB C 29.649 0.2 1 230 22 22 VAL CG1 C 18.034 0.2 2 231 22 22 VAL CG2 C 21.365 0.2 2 232 22 22 VAL N N 119.071 0.2 1 233 23 23 PHE H H 8.124 0.001 1 234 23 23 PHE HA H 4.855 0.001 1 235 23 23 PHE HB2 H 2.948 0.001 2 236 23 23 PHE HB3 H 2.806 0.001 2 237 23 23 PHE HD1 H 7.022 0.001 3 238 23 23 PHE HE1 H 6.928 0.001 3 239 23 23 PHE HZ H 6.73 0.001 1 240 23 23 PHE C C 178.42 0.2 1 241 23 23 PHE CA C 58.791 0.2 1 242 23 23 PHE CB C 35.367 0.2 1 243 23 23 PHE CD1 C 128.745 0.2 3 244 23 23 PHE CE1 C 130.146 0.2 3 245 23 23 PHE CZ C 128.516 0.2 1 246 23 23 PHE N N 116.936 0.2 1 247 24 24 ASN H H 8.831 0.001 1 248 24 24 ASN HA H 4.819 0.001 1 249 24 24 ASN HB2 H 2.68 0.001 2 250 24 24 ASN HB3 H 2.896 0.001 2 251 24 24 ASN HD21 H 7.772 0.001 2 252 24 24 ASN HD22 H 6.816 0.001 2 253 24 24 ASN C C 179.736 0.2 1 254 24 24 ASN CA C 54.829 0.2 1 255 24 24 ASN CB C 36.649 0.2 1 256 24 24 ASN N N 122.105 0.2 1 257 24 24 ASN ND2 N 114.531 0.2 1 258 25 25 LYS H H 7.972 0.001 1 259 25 25 LYS HA H 3.977 0.001 1 260 25 25 LYS HB2 H 1.865 0.001 2 261 25 25 LYS HB3 H 1.761 0.001 2 262 25 25 LYS HG2 H 1.539 0.001 2 263 25 25 LYS HG3 H 1.435 0.001 2 264 25 25 LYS HD2 H 1.592 0.001 2 265 25 25 LYS HE2 H 2.884 0.001 2 266 25 25 LYS C C 178.357 0.2 1 267 25 25 LYS CA C 57.098 0.2 1 268 25 25 LYS CB C 30.227 0.2 1 269 25 25 LYS CG C 23.577 0.2 1 270 25 25 LYS CD C 27.055 0.2 1 271 25 25 LYS CE C 39.983 0.2 1 272 25 25 LYS N N 120.995 0.2 1 273 26 26 GLU H H 7.291 0.001 1 274 26 26 GLU HA H 4.144 0.001 1 275 26 26 GLU HB2 H 2.456 0.001 2 276 26 26 GLU HB3 H 1.976 0.001 2 277 26 26 GLU HG2 H 2.556 0.001 2 278 26 26 GLU HG3 H 2.23 0.001 2 279 26 26 GLU C C 175.907 0.2 1 280 26 26 GLU CA C 54.338 0.2 1 281 26 26 GLU CB C 28.344 0.2 1 282 26 26 GLU CG C 33.777 0.2 1 283 26 26 GLU N N 115.738 0.2 1 284 27 27 GLY H H 7.497 0.001 1 285 27 27 GLY HA2 H 3.604 0.001 2 286 27 27 GLY HA3 H 4.173 0.001 2 287 27 27 GLY C C 174.323 0.2 1 288 27 27 GLY CA C 42.606 0.2 1 289 27 27 GLY N N 103.789 0.2 1 290 28 28 TYR H H 7.59 0.001 1 291 28 28 TYR HA H 4.384 0.001 1 292 28 28 TYR HB2 H 2.783 0.001 2 293 28 28 TYR HB3 H 2.32 0.001 2 294 28 28 TYR HD1 H 7.192 0.001 3 295 28 28 TYR HE1 H 6.858 0.001 3 296 28 28 TYR C C 176.093 0.2 1 297 28 28 TYR CA C 56.595 0.2 1 298 28 28 TYR CB C 36.722 0.2 1 299 28 28 TYR CE1 C 119.415 0.2 3 300 28 28 TYR N N 119.318 0.2 1 301 29 29 GLN H H 8.776 0.001 1 302 29 29 GLN HA H 4.406 0.001 1 303 29 29 GLN HB2 H 1.888 0.001 2 304 29 29 GLN HB3 H 2.095 0.001 2 305 29 29 GLN HG2 H 2.252 0.001 2 306 29 29 GLN HG3 H 2.011 0.001 2 307 29 29 GLN HE21 H 7.433 0.001 2 308 29 29 GLN HE22 H 6.863 0.001 2 309 29 29 GLN C C 175.362 0.2 1 310 29 29 GLN CA C 53.536 0.2 1 311 29 29 GLN CB C 27.656 0.2 1 312 29 29 GLN CG C 32.097 0.2 1 313 29 29 GLN N N 122.827 0.2 1 314 29 29 GLN NE2 N 112.363 0.2 1 315 30 30 THR H H 8.005 0.001 1 316 30 30 THR HA H 5.323 0.001 1 317 30 30 THR HB H 4.112 0.001 1 318 30 30 THR HG2 H 1.017 0.001 1 319 30 30 THR C C 173.855 0.2 1 320 30 30 THR CA C 57.81 0.2 1 321 30 30 THR CB C 68.855 0.2 1 322 30 30 THR CG2 C 21.861 0.2 1 323 30 30 THR N N 116.134 0.2 1 324 31 31 PHE H H 8.849 0.001 1 325 31 31 PHE HA H 4.734 0.001 1 326 31 31 PHE HB2 H 2.463 0.001 2 327 31 31 PHE HB3 H 3.128 0.001 2 328 31 31 PHE HD1 H 7.03 0.001 3 329 31 31 PHE C C 174.351 0.2 1 330 31 31 PHE CA C 54.22 0.2 1 331 31 31 PHE CB C 42.2 0.2 1 332 31 31 PHE N N 120.301 0.2 1 333 32 32 GLN H H 8.943 0.001 1 334 32 32 GLN HA H 5.353 0.001 1 335 32 32 GLN HB2 H 1.929 0.001 2 336 32 32 GLN HB3 H 1.866 0.001 2 337 32 32 GLN HG2 H 2.227 0.001 2 338 32 32 GLN HG3 H 1.953 0.001 2 339 32 32 GLN HE21 H 6.611 0.001 2 340 32 32 GLN HE22 H 7.272 0.001 2 341 32 32 GLN C C 173.661 0.2 1 342 32 32 GLN CA C 52.575 0.2 1 343 32 32 GLN CB C 32.036 0.2 1 344 32 32 GLN CG C 33.018 0.2 1 345 32 32 GLN N N 120.229 0.2 1 346 32 32 GLN NE2 N 111.187 0.2 1 347 33 33 ALA H H 8.88 0.001 1 348 33 33 ALA HA H 4.578 0.001 1 349 33 33 ALA HB H 1.325 0.001 1 350 33 33 ALA C C 174.701 0.2 1 351 33 33 ALA CA C 48.613 0.2 1 352 33 33 ALA CB C 21.421 0.2 1 353 33 33 ALA N N 121.066 0.2 1 354 34 34 ALA H H 8.425 0.001 1 355 34 34 ALA HA H 4.557 0.001 1 356 34 34 ALA HB H 1.383 0.001 1 357 34 34 ALA C C 175.829 0.2 1 358 34 34 ALA CA C 49.038 0.2 1 359 34 34 ALA CB C 19.061 0.2 1 360 34 34 ALA N N 120.945 0.2 1 361 35 35 ASN H H 7.337 0.001 1 362 35 35 ASN HA H 4.541 0.001 1 363 35 35 ASN HB2 H 2.873 0.001 2 364 35 35 ASN HB3 H 2.938 0.001 2 365 35 35 ASN HD21 H 6.951 0.001 2 366 35 35 ASN HD22 H 7.703 0.001 2 367 35 35 ASN C C 175.107 0.2 1 368 35 35 ASN CA C 49.796 0.2 1 369 35 35 ASN CB C 38.247 0.2 1 370 35 35 ASN N N 109.716 0.2 1 371 35 35 ASN ND2 N 115.61 0.2 1 372 36 36 GLY H H 9.206 0.001 1 373 36 36 GLY HA2 H 3.472 0.001 2 374 36 36 GLY HA3 H 3.696 0.001 2 375 36 36 GLY C C 173.941 0.2 1 376 36 36 GLY CA C 46.006 0.2 1 377 36 36 GLY N N 107.688 0.2 1 378 37 37 LEU H H 8.009 0.001 1 379 37 37 LEU HA H 3.972 0.001 1 380 37 37 LEU HB2 H 1.684 0.001 2 381 37 37 LEU HB3 H 1.473 0.001 2 382 37 37 LEU HG H 2.45 0.001 1 383 37 37 LEU HD1 H 0.792 0.001 1 384 37 37 LEU HD2 H 0.824 0.001 1 385 37 37 LEU C C 180.417 0.2 1 386 37 37 LEU CA C 56.263 0.2 1 387 37 37 LEU CB C 38.919 0.2 1 388 37 37 LEU CG C 23.543 0.2 1 389 37 37 LEU CD1 C 22.5 0.2 2 390 37 37 LEU CD2 C 21.624 0.2 2 391 37 37 LEU N N 122.722 0.2 1 392 38 38 GLN H H 8.429 0.001 1 393 38 38 GLN HA H 4.07 0.001 1 394 38 38 GLN HB2 H 2.007 0.001 2 395 38 38 GLN HG2 H 2.347 0.001 2 396 38 38 GLN HG3 H 2.68 0.001 2 397 38 38 GLN HE21 H 6.914 0.001 2 398 38 38 GLN HE22 H 7.56 0.001 2 399 38 38 GLN C C 178.729 0.2 1 400 38 38 GLN CA C 56.234 0.2 1 401 38 38 GLN CB C 27.14 0.2 1 402 38 38 GLN CG C 31.79 0.2 1 403 38 38 GLN N N 119.812 0.2 1 404 38 38 GLN NE2 N 112.837 0.2 1 405 39 39 ALA H H 7.851 0.001 1 406 39 39 ALA HA H 3.654 0.001 1 407 39 39 ALA HB H 1.278 0.001 1 408 39 39 ALA C C 178.507 0.2 1 409 39 39 ALA CA C 53.197 0.2 1 410 39 39 ALA CB C 17.046 0.2 1 411 39 39 ALA N N 120.031 0.2 1 412 40 40 LEU H H 8.041 0.001 1 413 40 40 LEU HA H 3.72 0.001 1 414 40 40 LEU HB2 H 1.341 0.001 2 415 40 40 LEU HB3 H 1.823 0.001 2 416 40 40 LEU HG H 1.86 0.001 1 417 40 40 LEU HD1 H 0.765 0.001 1 418 40 40 LEU HD2 H 0.659 0.001 1 419 40 40 LEU C C 179.352 0.2 1 420 40 40 LEU CA C 55.814 0.2 1 421 40 40 LEU CB C 38.85 0.2 1 422 40 40 LEU CG C 24.727 0.2 1 423 40 40 LEU CD1 C 23.693 0.2 2 424 40 40 LEU CD2 C 21.107 0.2 2 425 40 40 LEU N N 117.115 0.2 1 426 41 41 ASP H H 7.719 0.001 1 427 41 41 ASP HA H 4.321 0.001 1 428 41 41 ASP HB2 H 2.709 0.001 2 429 41 41 ASP HB3 H 2.68 0.001 2 430 41 41 ASP C C 178.531 0.2 1 431 41 41 ASP CA C 55.751 0.2 1 432 41 41 ASP CB C 38.997 0.2 1 433 41 41 ASP N N 122.203 0.2 1 434 42 42 ILE H H 7.823 0.001 1 435 42 42 ILE HA H 3.536 0.001 1 436 42 42 ILE HB H 1.693 0.001 1 437 42 42 ILE HG12 H 1.095 0.001 2 438 42 42 ILE HG13 H 1.341 0.001 2 439 42 42 ILE HG2 H 0.402 0.001 1 440 42 42 ILE HD1 H 0.808 0.001 1 441 42 42 ILE C C 178.487 0.2 1 442 42 42 ILE CA C 62.981 0.2 1 443 42 42 ILE CB C 35.165 0.2 1 444 42 42 ILE CG1 C 27.387 0.2 1 445 42 42 ILE CG2 C 16.679 0.2 1 446 42 42 ILE CD1 C 12.426 0.2 1 447 42 42 ILE N N 119.865 0.2 1 448 43 43 VAL H H 8.544 0.001 1 449 43 43 VAL HA H 3.203 0.001 1 450 43 43 VAL HB H 2.006 0.001 1 451 43 43 VAL HG1 H 0.83 0.001 1 452 43 43 VAL HG2 H 0.79 0.001 1 453 43 43 VAL C C 177.691 0.2 1 454 43 43 VAL CA C 65.337 0.2 1 455 43 43 VAL CB C 29.032 0.2 1 456 43 43 VAL CG1 C 19.556 0.2 2 457 43 43 VAL CG2 C 21.883 0.2 2 458 43 43 VAL N N 121.574 0.2 1 459 44 44 THR H H 7.923 0.001 1 460 44 44 THR HA H 3.618 0.001 1 461 44 44 THR HB H 4.225 0.001 1 462 44 44 THR HG2 H 1.159 0.001 1 463 44 44 THR C C 175.618 0.2 1 464 44 44 THR CA C 64.842 0.2 1 465 44 44 THR CB C 66.885 0.2 1 466 44 44 THR CG2 C 19.297 0.2 1 467 44 44 THR N N 114.094 0.2 1 468 45 45 LYS H H 7.788 0.001 1 469 45 45 LYS HA H 3.988 0.001 1 470 45 45 LYS HB2 H 1.695 0.001 2 471 45 45 LYS HB3 H 1.665 0.001 2 472 45 45 LYS HG2 H 1.393 0.001 2 473 45 45 LYS HG3 H 1.531 0.001 2 474 45 45 LYS HD2 H 1.533 0.001 2 475 45 45 LYS HE2 H 2.873 0.001 2 476 45 45 LYS C C 178.118 0.2 1 477 45 45 LYS CA C 57.02 0.2 1 478 45 45 LYS CB C 32.634 0.2 1 479 45 45 LYS CG C 23.176 0.2 1 480 45 45 LYS CD C 27.313 0.2 1 481 45 45 LYS CE C 39.982 0.2 1 482 45 45 LYS N N 118.948 0.2 1 483 46 46 GLU H H 8.707 0.001 1 484 46 46 GLU HA H 4.269 0.001 1 485 46 46 GLU HB2 H 2.28 0.001 2 486 46 46 GLU HB3 H 1.941 0.001 2 487 46 46 GLU HG2 H 1.736 0.001 2 488 46 46 GLU HG3 H 2.187 0.001 2 489 46 46 GLU C C 176.478 0.2 1 490 46 46 GLU CA C 53.186 0.2 1 491 46 46 GLU CB C 27.678 0.2 1 492 46 46 GLU CG C 32.379 0.2 1 493 46 46 GLU N N 114.558 0.2 1 494 47 47 ARG H H 7.613 0.001 1 495 47 47 ARG HA H 4.205 0.001 1 496 47 47 ARG HB2 H 1.75 0.001 2 497 47 47 ARG HB3 H 1.658 0.001 2 498 47 47 ARG HG2 H 1.383 0.001 2 499 47 47 ARG HG3 H 1.458 0.001 2 500 47 47 ARG HD2 H 3.136 0.001 2 501 47 47 ARG HD3 H 3.067 0.001 2 502 47 47 ARG C C 173.764 0.2 1 503 47 47 ARG CA C 52.998 0.2 1 504 47 47 ARG CB C 25.211 0.2 1 505 47 47 ARG CG C 24.211 0.2 1 506 47 47 ARG CD C 40.242 0.2 1 507 47 47 ARG N N 113.142 0.2 1 508 48 48 PRO HA H 4.088 0.001 1 509 48 48 PRO HB2 H 1.735 0.001 2 510 48 48 PRO HB3 H 1.534 0.001 2 511 48 48 PRO HG2 H 1.401 0.001 2 512 48 48 PRO HD2 H 3.316 0.001 2 513 48 48 PRO HD3 H 3.6 0.001 2 514 48 48 PRO C C 174.076 0.2 1 515 48 48 PRO CA C 60.448 0.2 1 516 48 48 PRO CB C 29.399 0.2 1 517 48 48 PRO CG C 24.425 0.2 1 518 48 48 PRO CD C 49.337 0.2 1 519 49 49 ASP H H 8.175 0.001 1 520 49 49 ASP HA H 4.395 0.001 1 521 49 49 ASP HB2 H 2.564 0.001 2 522 49 49 ASP HB3 H 2.64 0.001 2 523 49 49 ASP C C 175.579 0.2 1 524 49 49 ASP CA C 54.512 0.2 1 525 49 49 ASP CB C 41.878 0.2 1 526 49 49 ASP N N 119.308 0.2 1 527 50 50 LEU H H 7.613 0.001 1 528 50 50 LEU HA H 5.051 0.001 1 529 50 50 LEU HB2 H 1.225 0.001 2 530 50 50 LEU HB3 H 1.663 0.001 2 531 50 50 LEU HD1 H 0.552 0.001 1 532 50 50 LEU HD2 H 0.441 0.001 1 533 50 50 LEU C C 173.528 0.2 1 534 50 50 LEU CA C 51.761 0.2 1 535 50 50 LEU CB C 45.022 0.2 1 536 50 50 LEU CD1 C 22.659 0.2 2 537 50 50 LEU CD2 C 24.986 0.2 2 538 50 50 LEU N N 118.243 0.2 1 539 51 51 VAL H H 8.8 0.001 1 540 51 51 VAL HA H 4.966 0.001 1 541 51 51 VAL HB H 1.835 0.001 1 542 51 51 VAL HG1 H 0.766 0.001 1 543 51 51 VAL HG2 H 0.654 0.001 1 544 51 51 VAL C C 173.844 0.2 1 545 51 51 VAL CA C 57.735 0.2 1 546 51 51 VAL CB C 33.345 0.2 1 547 51 51 VAL CG1 C 20.019 0.2 2 548 51 51 VAL CG2 C 19.446 0.2 2 549 51 51 VAL N N 125.869 0.2 1 550 52 52 LEU H H 8.961 0.001 1 551 52 52 LEU HA H 5.067 0.001 1 552 52 52 LEU HB2 H 1.501 0.001 2 553 52 52 LEU HG H 1.314 0.001 1 554 52 52 LEU HD1 H 0.723 0.001 1 555 52 52 LEU HD2 H 0.593 0.001 1 556 52 52 LEU C C 174.297 0.2 1 557 52 52 LEU CA C 51.853 0.2 1 558 52 52 LEU CB C 40.486 0.2 1 559 52 52 LEU CG C 26.679 0.2 1 560 52 52 LEU CD1 C 21.286 0.2 2 561 52 52 LEU CD2 C 23.535 0.2 2 562 52 52 LEU N N 129.199 0.2 1 563 53 53 LEU H H 8.783 0.001 1 564 53 53 LEU HA H 4.779 0.001 1 565 53 53 LEU HB2 H 1.667 0.001 2 566 53 53 LEU HB3 H 0.81 0.001 2 567 53 53 LEU HD1 H 0.655 0.001 1 568 53 53 LEU HD2 H 0.784 0.001 1 569 53 53 LEU C C 174.023 0.2 1 570 53 53 LEU CA C 51.661 0.2 1 571 53 53 LEU CB C 45.013 0.2 1 572 53 53 LEU CD1 C 21.851 0.2 2 573 53 53 LEU CD2 C 22.007 0.2 2 574 53 53 LEU N N 126.201 0.2 1 575 54 54 ASP H H 8.241 0.001 1 576 54 54 ASP HA H 4.849 0.001 1 577 54 54 ASP HB2 H 3.032 0.001 2 578 54 54 ASP HB3 H 2.688 0.001 2 579 54 54 ASP C C 176.026 0.2 1 580 54 54 ASP CA C 52.395 0.2 1 581 54 54 ASP CB C 41.293 0.2 1 582 54 54 ASP N N 129.065 0.2 1 583 55 55 MET H H 7.966 0.001 1 584 55 55 MET HA H 4.412 0.001 1 585 55 55 MET HB2 H 1.932 0.001 2 586 55 55 MET HB3 H 2.252 0.001 2 587 55 55 MET HG2 H 2.485 0.001 2 588 55 55 MET HG3 H 2.446 0.001 2 589 55 55 MET C C 177.629 0.2 1 590 55 55 MET CA C 53.484 0.2 1 591 55 55 MET CB C 30.368 0.2 1 592 55 55 MET CG C 30.157 0.2 1 593 55 55 MET N N 121.308 0.2 1 594 56 56 LYS H H 8.697 0.001 1 595 56 56 LYS HA H 4.539 0.001 1 596 56 56 LYS HB2 H 1.74 0.001 2 597 56 56 LYS HB3 H 1.998 0.001 2 598 56 56 LYS HG2 H 1.313 0.001 2 599 56 56 LYS HG3 H 1.446 0.001 2 600 56 56 LYS HD2 H 1.611 0.001 2 601 56 56 LYS HE2 H 2.941 0.001 2 602 56 56 LYS HE3 H 2.888 0.001 2 603 56 56 LYS C C 175.952 0.2 1 604 56 56 LYS CA C 52.191 0.2 1 605 56 56 LYS CB C 28.899 0.2 1 606 56 56 LYS CG C 21.149 0.2 1 607 56 56 LYS CE C 38.266 0.2 1 608 56 56 LYS N N 121.388 0.2 1 609 57 57 ILE H H 7.295 0.001 1 610 57 57 ILE HA H 4.16 0.001 1 611 57 57 ILE HB H 1.859 0.001 1 612 57 57 ILE HG12 H 1.593 0.001 2 613 57 57 ILE HG13 H 1.042 0.001 2 614 57 57 ILE HG2 H 0.882 0.001 1 615 57 57 ILE HD1 H 0.642 0.001 1 616 57 57 ILE C C 173.994 0.2 1 617 57 57 ILE CA C 56.711 0.2 1 618 57 57 ILE CB C 37.166 0.2 1 619 57 57 ILE CG2 C 15.419 0.2 1 620 57 57 ILE CD1 C 12.316 0.2 1 621 57 57 ILE N N 124.578 0.2 1 622 58 58 PRO HA H 4.298 0.001 1 623 58 58 PRO HB2 H 2.257 0.001 2 624 58 58 PRO HB3 H 1.857 0.001 2 625 58 58 PRO HG2 H 2.096 0.001 2 626 58 58 PRO HG3 H 1.959 0.001 2 627 58 58 PRO HD2 H 3.602 0.001 2 628 58 58 PRO HD3 H 3.918 0.001 2 629 58 58 PRO C C 177.858 0.2 1 630 58 58 PRO CA C 61.692 0.2 1 631 58 58 PRO CB C 29.993 0.2 1 632 58 58 PRO CG C 25.762 0.2 1 633 58 58 PRO CD C 49.55 0.2 1 634 59 59 GLY H H 8.693 0.001 1 635 59 59 GLY HA2 H 3.553 0.001 2 636 59 59 GLY HA3 H 4.215 0.001 2 637 59 59 GLY C C 173.712 0.2 1 638 59 59 GLY CA C 43.686 0.2 1 639 59 59 GLY N N 112.004 0.2 1 640 60 60 MET H H 7.689 0.001 1 641 60 60 MET HA H 4.217 0.001 1 642 60 60 MET HB2 H 1.864 0.001 2 643 60 60 MET HB3 H 2.218 0.001 2 644 60 60 MET HG2 H 2.162 0.001 2 645 60 60 MET HG3 H 2.421 0.001 2 646 60 60 MET C C 173.185 0.2 1 647 60 60 MET CA C 53.605 0.2 1 648 60 60 MET CB C 33.429 0.2 1 649 60 60 MET CG C 30.536 0.2 1 650 60 60 MET N N 122.804 0.2 1 651 61 61 ASP H H 8.492 0.001 1 652 61 61 ASP HA H 4.578 0.001 1 653 61 61 ASP HB2 H 2.753 0.001 2 654 61 61 ASP HB3 H 2.633 0.001 2 655 61 61 ASP C C 177.024 0.2 1 656 61 61 ASP CA C 51.714 0.2 1 657 61 61 ASP CB C 39.476 0.2 1 658 61 61 ASP N N 125.173 0.2 1 659 62 62 GLY H H 8.809 0.001 1 660 62 62 GLY HA2 H 3.566 0.001 2 661 62 62 GLY HA3 H 4.068 0.001 2 662 62 62 GLY C C 174.866 0.2 1 663 62 62 GLY CA C 46.154 0.2 1 664 62 62 GLY N N 111.472 0.2 1 665 63 63 ILE H H 8.063 0.001 1 666 63 63 ILE HA H 3.662 0.001 1 667 63 63 ILE HB H 2.048 0.001 1 668 63 63 ILE HG12 H 1.293 0.001 2 669 63 63 ILE HG13 H 1.43 0.001 2 670 63 63 ILE HG2 H 0.757 0.001 1 671 63 63 ILE HD1 H 0.616 0.001 1 672 63 63 ILE C C 177.418 0.2 1 673 63 63 ILE CA C 61.137 0.2 1 674 63 63 ILE CB C 34.137 0.2 1 675 63 63 ILE CG1 C 25.625 0.2 1 676 63 63 ILE CG2 C 15.538 0.2 1 677 63 63 ILE CD1 C 9.343 0.2 1 678 63 63 ILE N N 120.824 0.2 1 679 64 64 GLU H H 7.406 0.001 1 680 64 64 GLU HA H 3.927 0.001 1 681 64 64 GLU HB2 H 2.008 0.001 2 682 64 64 GLU HG2 H 2.217 0.001 2 683 64 64 GLU HG3 H 2.01 0.001 2 684 64 64 GLU C C 179.086 0.2 1 685 64 64 GLU CA C 56.839 0.2 1 686 64 64 GLU CB C 26.991 0.2 1 687 64 64 GLU CG C 33.934 0.2 1 688 64 64 GLU N N 121.504 0.2 1 689 65 65 ILE H H 8.166 0.001 1 690 65 65 ILE HA H 3.518 0.001 1 691 65 65 ILE HB H 2.01 0.001 1 692 65 65 ILE HG12 H 1.672 0.001 2 693 65 65 ILE HG2 H 0.782 0.001 1 694 65 65 ILE HD1 H 0.659 0.001 1 695 65 65 ILE C C 177.559 0.2 1 696 65 65 ILE CA C 62.358 0.2 1 697 65 65 ILE CB C 34.606 0.2 1 698 65 65 ILE CG1 C 26.794 0.2 1 699 65 65 ILE CG2 C 15.498 0.2 1 700 65 65 ILE CD1 C 10.434 0.2 1 701 65 65 ILE N N 119.143 0.2 1 702 66 66 LEU H H 8.113 0.001 1 703 66 66 LEU HA H 3.8 0.001 1 704 66 66 LEU HB2 H 2.2 0.001 2 705 66 66 LEU HB3 H 2.555 0.001 2 706 66 66 LEU HG H 1.421 0.001 1 707 66 66 LEU HD1 H 0.512 0.001 1 708 66 66 LEU HD2 H 0.329 0.001 1 709 66 66 LEU C C 178.534 0.2 1 710 66 66 LEU CA C 56.783 0.2 1 711 66 66 LEU CB C 39.776 0.2 1 712 66 66 LEU CG C 24.469 0.2 1 713 66 66 LEU CD1 C 20.591 0.2 2 714 66 66 LEU CD2 C 22.659 0.2 2 715 66 66 LEU N N 122 0.2 1 716 67 67 LYS H H 8.129 0.001 1 717 67 67 LYS HA H 3.703 0.001 1 718 67 67 LYS HB2 H 1.735 0.001 2 719 67 67 LYS HB3 H 1.962 0.001 2 720 67 67 LYS HG2 H 1.279 0.001 2 721 67 67 LYS HG3 H 1.84 0.001 2 722 67 67 LYS HD2 H 1.625 0.001 2 723 67 67 LYS HD3 H 1.528 0.001 2 724 67 67 LYS HE2 H 3.006 0.001 2 725 67 67 LYS C C 180.028 0.2 1 726 67 67 LYS CA C 58.184 0.2 1 727 67 67 LYS CB C 30.479 0.2 1 728 67 67 LYS CG C 24.881 0.2 1 729 67 67 LYS CD C 27.966 0.2 1 730 67 67 LYS CE C 41.176 0.2 1 731 67 67 LYS N N 117.991 0.2 1 732 68 68 ARG H H 8.218 0.001 1 733 68 68 ARG HA H 3.876 0.001 1 734 68 68 ARG HB2 H 1.835 0.001 2 735 68 68 ARG HB3 H 1.601 0.001 2 736 68 68 ARG HG2 H 1.632 0.001 2 737 68 68 ARG HG3 H 1.844 0.001 2 738 68 68 ARG HD2 H 2.981 0.001 2 739 68 68 ARG HD3 H 3.161 0.001 2 740 68 68 ARG C C 179.87 0.2 1 741 68 68 ARG CA C 56.914 0.2 1 742 68 68 ARG CB C 28.143 0.2 1 743 68 68 ARG CG C 25.557 0.2 1 744 68 68 ARG CD C 41.761 0.2 1 745 68 68 ARG N N 118.533 0.2 1 746 69 69 MET H H 8.81 0.001 1 747 69 69 MET HA H 3.684 0.001 1 748 69 69 MET HB2 H 1.75 0.001 2 749 69 69 MET HB3 H 2.202 0.001 2 750 69 69 MET HG2 H 2.984 0.001 2 751 69 69 MET HG3 H 1.96 0.001 2 752 69 69 MET C C 176.695 0.2 1 753 69 69 MET CA C 59.054 0.2 1 754 69 69 MET CB C 30.263 0.2 1 755 69 69 MET CG C 32.743 0.2 1 756 69 69 MET N N 120.837 0.2 1 757 70 70 LYS H H 7.522 0.001 1 758 70 70 LYS HA H 4.012 0.001 1 759 70 70 LYS HB2 H 1.836 0.001 2 760 70 70 LYS HG2 H 1.528 0.001 2 761 70 70 LYS HG3 H 1.401 0.001 2 762 70 70 LYS HD2 H 1.596 0.001 2 763 70 70 LYS HE2 H 2.881 0.001 2 764 70 70 LYS C C 178.06 0.2 1 765 70 70 LYS CA C 55.085 0.2 1 766 70 70 LYS CB C 30.154 0.2 1 767 70 70 LYS CG C 22.931 0.2 1 768 70 70 LYS CD C 27.055 0.2 1 769 70 70 LYS CE C 39.982 0.2 1 770 70 70 LYS N N 116.689 0.2 1 771 71 71 VAL H H 7.129 0.001 1 772 71 71 VAL HA H 3.612 0.001 1 773 71 71 VAL HB H 2.059 0.001 1 774 71 71 VAL HG1 H 0.814 0.001 1 775 71 71 VAL HG2 H 0.957 0.001 1 776 71 71 VAL C C 178.107 0.2 1 777 71 71 VAL CA C 63.202 0.2 1 778 71 71 VAL CB C 29.895 0.2 1 779 71 71 VAL CG1 C 19.464 0.2 2 780 71 71 VAL CG2 C 20.416 0.2 2 781 71 71 VAL N N 117.933 0.2 1 782 72 72 ILE H H 7.201 0.001 1 783 72 72 ILE HA H 3.502 0.001 1 784 72 72 ILE HB H 1.679 0.001 1 785 72 72 ILE HG12 H 1.284 0.001 2 786 72 72 ILE HG2 H 0.734 0.001 1 787 72 72 ILE HD1 H 0.897 0.001 1 788 72 72 ILE C C 176.455 0.2 1 789 72 72 ILE CA C 62.489 0.2 1 790 72 72 ILE CB C 36.316 0.2 1 791 72 72 ILE CG1 C 26.745 0.2 1 792 72 72 ILE CG2 C 13.075 0.2 1 793 72 72 ILE CD1 C 16.779 0.2 1 794 72 72 ILE N N 121.62 0.2 1 795 73 73 ASP H H 8.026 0.001 1 796 73 73 ASP HA H 4.502 0.001 1 797 73 73 ASP HB2 H 2.213 0.001 2 798 73 73 ASP HB3 H 2.551 0.001 2 799 73 73 ASP C C 175.338 0.2 1 800 73 73 ASP CA C 50.948 0.2 1 801 73 73 ASP CB C 39.892 0.2 1 802 73 73 ASP N N 117.328 0.2 1 803 74 74 GLU H H 8.683 0.001 1 804 74 74 GLU HA H 4.295 0.001 1 805 74 74 GLU HB2 H 1.985 0.001 2 806 74 74 GLU HG2 H 2.239 0.001 2 807 74 74 GLU HG3 H 2.093 0.001 2 808 74 74 GLU C C 177.238 0.2 1 809 74 74 GLU CA C 56.529 0.2 1 810 74 74 GLU CB C 27.267 0.2 1 811 74 74 GLU CG C 33.181 0.2 1 812 74 74 GLU N N 125.317 0.2 1 813 75 75 ASN H H 8.337 0.001 1 814 75 75 ASN HA H 4.708 0.001 1 815 75 75 ASN HB2 H 2.844 0.001 2 816 75 75 ASN HB3 H 2.681 0.001 2 817 75 75 ASN HD21 H 7.017 0.001 2 818 75 75 ASN HD22 H 7.854 0.001 2 819 75 75 ASN C C 175.402 0.2 1 820 75 75 ASN CA C 50.86 0.2 1 821 75 75 ASN CB C 37.396 0.2 1 822 75 75 ASN N N 116.776 0.2 1 823 75 75 ASN ND2 N 115.942 0.2 1 824 76 76 ILE H H 7.387 0.001 1 825 76 76 ILE HA H 3.841 0.001 1 826 76 76 ILE HB H 1.758 0.001 1 827 76 76 ILE HG12 H 1.37 0.001 2 828 76 76 ILE HG13 H 0.913 0.001 2 829 76 76 ILE HG2 H 0.623 0.001 1 830 76 76 ILE HD1 H 0.721 0.001 1 831 76 76 ILE C C 174.143 0.2 1 832 76 76 ILE CA C 60.551 0.2 1 833 76 76 ILE CB C 37.018 0.2 1 834 76 76 ILE CG1 C 27.209 0.2 1 835 76 76 ILE CG2 C 14.229 0.2 1 836 76 76 ILE CD1 C 11.188 0.2 1 837 76 76 ILE N N 123.806 0.2 1 838 77 77 ARG H H 7.528 0.001 1 839 77 77 ARG HA H 4.457 0.001 1 840 77 77 ARG HB2 H 1.983 0.001 2 841 77 77 ARG HB3 H 1.404 0.001 2 842 77 77 ARG HG2 H 1.855 0.001 2 843 77 77 ARG HG3 H 1.652 0.001 2 844 77 77 ARG HD2 H 3.034 0.001 2 845 77 77 ARG HD3 H 3.181 0.001 2 846 77 77 ARG C C 174.872 0.2 1 847 77 77 ARG CA C 53.002 0.2 1 848 77 77 ARG CB C 29.851 0.2 1 849 77 77 ARG CG C 26.113 0.2 1 850 77 77 ARG CD C 41.933 0.2 1 851 77 77 ARG N N 127.453 0.2 1 852 78 78 VAL H H 8.578 0.001 1 853 78 78 VAL HA H 4.858 0.001 1 854 78 78 VAL HB H 1.588 0.001 1 855 78 78 VAL HG1 H 0.63 0.001 1 856 78 78 VAL HG2 H 0.652 0.001 1 857 78 78 VAL C C 174.53 0.2 1 858 78 78 VAL CA C 58.451 0.2 1 859 78 78 VAL CB C 33.459 0.2 1 860 78 78 VAL CG1 C 19.04 0.2 2 861 78 78 VAL CG2 C 19.815 0.2 2 862 78 78 VAL N N 122.693 0.2 1 863 79 79 ILE H H 9.137 0.001 1 864 79 79 ILE HA H 4.158 0.001 1 865 79 79 ILE HB H 1.459 0.001 1 866 79 79 ILE HG12 H 1.374 0.001 2 867 79 79 ILE HG13 H 0.559 0.001 2 868 79 79 ILE HG2 H 0.47 0.001 1 869 79 79 ILE HD1 H 0.572 0.001 1 870 79 79 ILE C C 174.904 0.2 1 871 79 79 ILE CA C 58.666 0.2 1 872 79 79 ILE CB C 38.415 0.2 1 873 79 79 ILE CG1 C 26.279 0.2 1 874 79 79 ILE CG2 C 14.385 0.2 1 875 79 79 ILE CD1 C 11.799 0.2 1 876 79 79 ILE N N 128.181 0.2 1 877 80 80 ILE H H 7.732 0.001 1 878 80 80 ILE HA H 4.985 0.001 1 879 80 80 ILE HB H 1.878 0.001 1 880 80 80 ILE HG12 H 1.424 0.001 2 881 80 80 ILE HG13 H 1 0.001 2 882 80 80 ILE HG2 H 0.835 0.001 1 883 80 80 ILE HD1 H 0.71 0.001 1 884 80 80 ILE C C 174.787 0.2 1 885 80 80 ILE CA C 57.139 0.2 1 886 80 80 ILE CB C 37.55 0.2 1 887 80 80 ILE CG1 C 24.21 0.2 1 888 80 80 ILE CG2 C 17.229 0.2 1 889 80 80 ILE CD1 C 12.316 0.2 1 890 80 80 ILE N N 122.901 0.2 1 891 81 81 MET H H 8.7 0.001 1 892 81 81 MET HA H 5.688 0.001 1 893 81 81 MET HB2 H 1.839 0.001 2 894 81 81 MET HG2 H 2.166 0.001 2 895 81 81 MET HG3 H 2.333 0.001 2 896 81 81 MET C C 175.457 0.2 1 897 81 81 MET CA C 51.771 0.2 1 898 81 81 MET CB C 33.245 0.2 1 899 81 81 MET N N 123.338 0.2 1 900 82 82 THR H H 8.456 0.001 1 901 82 82 THR HA H 5.407 0.001 1 902 82 82 THR HB H 4.033 0.001 1 903 82 82 THR HG2 H 1.047 0.001 1 904 82 82 THR C C 173.285 0.2 1 905 82 82 THR CA C 57.969 0.2 1 906 82 82 THR CB C 69.005 0.2 1 907 82 82 THR CG2 C 20.849 0.2 1 908 82 82 THR N N 114.379 0.2 1 909 83 83 ALA H H 8.72 0.001 1 910 83 83 ALA HA H 4.604 0.001 1 911 83 83 ALA HB H 1.33 0.001 1 912 83 83 ALA C C 177.807 0.2 1 913 83 83 ALA CA C 49.725 0.2 1 914 83 83 ALA CB C 17.995 0.2 1 915 83 83 ALA N N 124.841 0.2 1 916 84 84 TYR H H 8.586 0.001 1 917 84 84 TYR HA H 4.127 0.001 1 918 84 84 TYR HB2 H 3.053 0.001 2 919 84 84 TYR HB3 H 2.858 0.001 2 920 84 84 TYR HD1 H 7.012 0.001 3 921 84 84 TYR HE1 H 6.841 0.001 3 922 84 84 TYR C C 176.976 0.2 1 923 84 84 TYR CA C 57.862 0.2 1 924 84 84 TYR CB C 36.014 0.2 1 925 84 84 TYR CE1 C 119.352 0.2 3 926 84 84 TYR N N 122.158 0.2 1 927 85 85 GLY H H 8.426 0.001 1 928 85 85 GLY HA2 H 3.467 0.001 2 929 85 85 GLY HA3 H 3.87 0.001 2 930 85 85 GLY C C 174.366 0.2 1 931 85 85 GLY CA C 43.254 0.2 1 932 85 85 GLY N N 113.066 0.2 1 933 86 86 GLU H H 7.754 0.001 1 934 86 86 GLU HA H 4.384 0.001 1 935 86 86 GLU HB2 H 2.108 0.001 2 936 86 86 GLU HB3 H 1.904 0.001 2 937 86 86 GLU HG2 H 2.11 0.001 2 938 86 86 GLU HG3 H 1.846 0.001 2 939 86 86 GLU C C 176.548 0.2 1 940 86 86 GLU CA C 54.087 0.2 1 941 86 86 GLU CB C 27.662 0.2 1 942 86 86 GLU CG C 34.365 0.2 1 943 86 86 GLU N N 120.848 0.2 1 944 87 87 LEU H H 8.107 0.001 1 945 87 87 LEU HA H 4.033 0.001 1 946 87 87 LEU HB2 H 1.551 0.001 2 947 87 87 LEU HB3 H 1.691 0.001 2 948 87 87 LEU HD1 H 0.793 0.001 1 949 87 87 LEU HD2 H 0.836 0.001 1 950 87 87 LEU C C 177.691 0.2 1 951 87 87 LEU CA C 53.754 0.2 1 952 87 87 LEU CB C 40.177 0.2 1 953 87 87 LEU CD1 C 22.411 0.2 2 954 87 87 LEU CD2 C 21.627 0.2 2 955 87 87 LEU N N 122.895 0.2 1 956 88 88 ASP H H 8.364 0.001 1 957 88 88 ASP HA H 4.035 0.001 1 958 88 88 ASP HB2 H 2.665 0.001 2 959 88 88 ASP HB3 H 2.508 0.001 2 960 88 88 ASP C C 177.154 0.2 1 961 88 88 ASP CA C 53.39 0.2 1 962 88 88 ASP CB C 38.435 0.2 1 963 88 88 ASP N N 121.236 0.2 1 964 89 89 MET H H 8.24 0.001 1 965 89 89 MET HA H 4.393 0.001 1 966 89 89 MET HB2 H 2.352 0.001 2 967 89 89 MET HB3 H 2.484 0.001 2 968 89 89 MET HG2 H 2.107 0.001 2 969 89 89 MET HG3 H 1.983 0.001 2 970 89 89 MET C C 177.562 0.2 1 971 89 89 MET CA C 54.193 0.2 1 972 89 89 MET CB C 29.998 0.2 1 973 89 89 MET CG C 29.898 0.2 1 974 89 89 MET N N 120.077 0.2 1 975 90 90 ALA H H 8.057 0.001 1 976 90 90 ALA HA H 4.064 0.001 1 977 90 90 ALA HB H 1.095 0.001 1 978 90 90 ALA C C 179.226 0.2 1 979 90 90 ALA CA C 52.722 0.2 1 980 90 90 ALA CB C 15.841 0.2 1 981 90 90 ALA N N 124.366 0.2 1 982 91 91 GLN H H 8.193 0.001 1 983 91 91 GLN HA H 3.908 0.001 1 984 91 91 GLN HB2 H 2.077 0.001 2 985 91 91 GLN HB3 H 1.967 0.001 2 986 91 91 GLN HG2 H 2.256 0.001 2 987 91 91 GLN HG3 H 1.851 0.001 2 988 91 91 GLN C C 177.842 0.2 1 989 91 91 GLN CA C 56.096 0.2 1 990 91 91 GLN CB C 26.092 0.2 1 991 91 91 GLN CG C 30.157 0.2 1 992 91 91 GLN N N 119.239 0.2 1 993 92 92 GLU H H 8.489 0.001 1 994 92 92 GLU HA H 3.951 0.001 1 995 92 92 GLU HB2 H 1.917 0.001 2 996 92 92 GLU HB3 H 1.852 0.001 2 997 92 92 GLU HG2 H 2.207 0.001 2 998 92 92 GLU HG3 H 2.362 0.001 2 999 92 92 GLU C C 178.479 0.2 1 1000 92 92 GLU CA C 56.787 0.2 1 1001 92 92 GLU CB C 27.5 0.2 1 1002 92 92 GLU CG C 34.353 0.2 1 1003 92 92 GLU N N 120.728 0.2 1 1004 93 93 SER H H 7.992 0.001 1 1005 93 93 SER HA H 3.571 0.001 1 1006 93 93 SER HB2 H 3.675 0.001 2 1007 93 93 SER HB3 H 3.859 0.001 2 1008 93 93 SER C C 176.078 0.2 1 1009 93 93 SER CA C 59.326 0.2 1 1010 93 93 SER CB C 60.606 0.2 1 1011 93 93 SER N N 114.127 0.2 1 1012 94 94 LYS H H 7.855 0.001 1 1013 94 94 LYS HA H 4.136 0.001 1 1014 94 94 LYS HB2 H 1.922 0.001 2 1015 94 94 LYS HG2 H 1.321 0.001 2 1016 94 94 LYS HG3 H 1.382 0.001 2 1017 94 94 LYS HD2 H 1.579 0.001 2 1018 94 94 LYS HE2 H 2.897 0.001 2 1019 94 94 LYS C C 180.069 0.2 1 1020 94 94 LYS CA C 57.014 0.2 1 1021 94 94 LYS CB C 29.915 0.2 1 1022 94 94 LYS CG C 22.659 0.2 1 1023 94 94 LYS CD C 27.054 0.2 1 1024 94 94 LYS N N 124.419 0.2 1 1025 95 95 GLU H H 8.064 0.001 1 1026 95 95 GLU HA H 3.998 0.001 1 1027 95 95 GLU HB2 H 2.043 0.001 2 1028 95 95 GLU HG2 H 2.342 0.001 2 1029 95 95 GLU HG3 H 2.23 0.001 2 1030 95 95 GLU C C 175.508 0.2 1 1031 95 95 GLU CA C 57.025 0.2 1 1032 95 95 GLU CB C 27.108 0.2 1 1033 95 95 GLU CG C 34.248 0.2 1 1034 95 95 GLU N N 120.529 0.2 1 1035 96 96 LEU H H 7.503 0.001 1 1036 96 96 LEU HA H 4.2 0.001 1 1037 96 96 LEU HB2 H 1.717 0.001 2 1038 96 96 LEU HB3 H 1.525 0.001 2 1039 96 96 LEU HD1 H 0.786 0.001 1 1040 96 96 LEU HD2 H 0.839 0.001 1 1041 96 96 LEU C C 176.826 0.2 1 1042 96 96 LEU CA C 53.047 0.2 1 1043 96 96 LEU CB C 40.503 0.2 1 1044 96 96 LEU CD1 C 24.918 0.2 2 1045 96 96 LEU CD2 C 21.883 0.2 2 1046 96 96 LEU N N 118.132 0.2 1 1047 97 97 GLY H H 7.664 0.001 1 1048 97 97 GLY HA2 H 4.244 0.001 2 1049 97 97 GLY HA3 H 3.775 0.001 2 1050 97 97 GLY C C 175.258 0.2 1 1051 97 97 GLY CA C 43.23 0.2 1 1052 97 97 GLY N N 105.14 0.2 1 1053 98 98 ALA H H 8.043 0.001 1 1054 98 98 ALA HA H 4.252 0.001 1 1055 98 98 ALA HB H 1.05 0.001 1 1056 98 98 ALA C C 177.389 0.2 1 1057 98 98 ALA CA C 50.148 0.2 1 1058 98 98 ALA CB C 17.122 0.2 1 1059 98 98 ALA N N 123.512 0.2 1 1060 99 99 LEU H H 8.877 0.001 1 1061 99 99 LEU HA H 3.842 0.001 1 1062 99 99 LEU HB2 H 0.823 0.001 2 1063 99 99 LEU HB3 H 1.101 0.001 2 1064 99 99 LEU HG H 1.445 0.001 1 1065 99 99 LEU HD1 H 0.336 0.001 1 1066 99 99 LEU HD2 H 0.522 0.001 1 1067 99 99 LEU CA C 55.221 0.2 1 1068 99 99 LEU CB C 41.159 0.2 1 1069 99 99 LEU CG C 24.469 0.2 1 1070 99 99 LEU CD1 C 22.4 0.2 2 1071 99 99 LEU CD2 C 20.59 0.2 2 1072 99 99 LEU N N 123.047 0.2 1 1073 100 100 THR H H 7.151 0.001 1 1074 100 100 THR HA H 4.044 0.001 1 1075 100 100 THR HB H 3.574 0.001 1 1076 100 100 THR C C 170.905 0.2 1 1077 100 100 THR CA C 57.804 0.2 1 1078 100 100 THR CB C 65.148 0.2 1 1079 100 100 THR N N 132.441 0.2 1 1080 101 101 HIS H H 8.092 0.001 1 1081 101 101 HIS HA H 5.752 0.001 1 1082 101 101 HIS HB2 H 2.739 0.001 2 1083 101 101 HIS HB3 H 2.573 0.001 2 1084 101 101 HIS C C 172.881 0.2 1 1085 101 101 HIS CA C 51.64 0.2 1 1086 101 101 HIS CB C 32.114 0.2 1 1087 101 101 HIS N N 120.529 0.2 1 1088 102 102 PHE H H 8.758 0.001 1 1089 102 102 PHE HA H 4.313 0.001 1 1090 102 102 PHE HB2 H 1.858 0.001 2 1091 102 102 PHE C C 174.044 0.2 1 1092 102 102 PHE CA C 54.103 0.2 1 1093 102 102 PHE CB C 40.69 0.2 1 1094 102 102 PHE N N 120.65 0.2 1 1095 103 103 ALA H H 8.437 0.001 1 1096 103 103 ALA HA H 4.85 0.001 1 1097 103 103 ALA HB H 1.255 0.001 1 1098 103 103 ALA C C 177.025 0.2 1 1099 103 103 ALA CA C 48.495 0.2 1 1100 103 103 ALA CB C 17.982 0.2 1 1101 103 103 ALA N N 125.229 0.2 1 1102 104 104 LYS H H 8.305 0.001 1 1103 104 104 LYS HA H 4.187 0.001 1 1104 104 104 LYS C C 175.468 0.2 1 1105 104 104 LYS CA C 52.106 0.2 1 1106 104 104 LYS CB C 30.649 0.2 1 1107 104 104 LYS N N 120.328 0.2 1 1108 105 105 PRO HA H 4.243 0.001 1 1109 105 105 PRO HB2 H 2.142 0.001 2 1110 105 105 PRO HB3 H 1.902 0.001 2 1111 105 105 PRO HG2 H 1.774 0.001 2 1112 105 105 PRO HG3 H 1.856 0.001 2 1113 105 105 PRO HD2 H 3.293 0.001 2 1114 105 105 PRO HD3 H 3.42 0.001 2 1115 105 105 PRO C C 175.534 0.2 1 1116 105 105 PRO CA C 60.04 0.2 1 1117 105 105 PRO CB C 32 0.2 1 1118 105 105 PRO CG C 22.917 0.2 1 1119 105 105 PRO CD C 48.257 0.2 1 1120 106 106 PHE H H 7.573 0.001 1 1121 106 106 PHE HA H 5.075 0.001 1 1122 106 106 PHE HB2 H 3.026 0.001 2 1123 106 106 PHE HB3 H 3.148 0.001 2 1124 106 106 PHE HD1 H 6.864 0.001 3 1125 106 106 PHE HE1 H 7.141 0.001 3 1126 106 106 PHE C C 175.284 0.2 1 1127 106 106 PHE CA C 52.015 0.2 1 1128 106 106 PHE CB C 38.567 0.2 1 1129 106 106 PHE CE1 C 129.056 0.2 3 1130 106 106 PHE N N 119.41 0.2 1 1131 107 107 ASP H H 9.231 0.001 1 1132 107 107 ASP HA H 4.818 0.001 1 1133 107 107 ASP HB2 H 2.856 0.001 2 1134 107 107 ASP HB3 H 2.566 0.001 2 1135 107 107 ASP C C 177.039 0.2 1 1136 107 107 ASP CA C 50.99 0.2 1 1137 107 107 ASP CB C 40.117 0.2 1 1138 107 107 ASP N N 123.152 0.2 1 1139 108 108 ILE H H 8.784 0.001 1 1140 108 108 ILE HA H 3.686 0.001 1 1141 108 108 ILE HB H 1.845 0.001 1 1142 108 108 ILE HG12 H 1.367 0.001 2 1143 108 108 ILE HG13 H 1.313 0.001 2 1144 108 108 ILE HG2 H 0.811 0.001 1 1145 108 108 ILE HD1 H 0.725 0.001 1 1146 108 108 ILE C C 176.134 0.2 1 1147 108 108 ILE CA C 60.601 0.2 1 1148 108 108 ILE CB C 35.583 0.2 1 1149 108 108 ILE CG1 C 27.035 0.2 1 1150 108 108 ILE CG2 C 16.671 0.2 1 1151 108 108 ILE CD1 C 11.174 0.2 1 1152 108 108 ILE N N 127.302 0.2 1 1153 109 109 ASP H H 8.013 0.001 1 1154 109 109 ASP HA H 4.217 0.001 1 1155 109 109 ASP HB2 H 2.546 0.001 2 1156 109 109 ASP HB3 H 2.655 0.001 2 1157 109 109 ASP C C 178.265 0.2 1 1158 109 109 ASP CA C 55.582 0.2 1 1159 109 109 ASP CB C 37.764 0.2 1 1160 109 109 ASP N N 121.471 0.2 1 1161 110 110 GLU H H 7.717 0.001 1 1162 110 110 GLU HA H 4.005 0.001 1 1163 110 110 GLU HB2 H 2.174 0.001 2 1164 110 110 GLU HG2 H 2.377 0.001 2 1165 110 110 GLU HG3 H 2.166 0.001 2 1166 110 110 GLU C C 179.937 0.2 1 1167 110 110 GLU CA C 57.021 0.2 1 1168 110 110 GLU CB C 27.683 0.2 1 1169 110 110 GLU CG C 34.909 0.2 1 1170 110 110 GLU N N 120.519 0.2 1 1171 111 111 ILE H H 7.549 0.001 1 1172 111 111 ILE HA H 3.277 0.001 1 1173 111 111 ILE HB H 1.16 0.001 1 1174 111 111 ILE HG12 H 0.194 0.001 2 1175 111 111 ILE HG13 H 0.277 0.001 2 1176 111 111 ILE HG2 H 0.454 0.001 1 1177 111 111 ILE HD1 H -0.429 0.001 1 1178 111 111 ILE C C 177.002 0.2 1 1179 111 111 ILE CA C 61.58 0.2 1 1180 111 111 ILE CB C 34.584 0.2 1 1181 111 111 ILE CG1 C 26.22 0.2 1 1182 111 111 ILE CG2 C 15.453 0.2 1 1183 111 111 ILE CD1 C 9.34 0.2 1 1184 111 111 ILE N N 120.243 0.2 1 1185 112 112 ARG H H 8.218 0.001 1 1186 112 112 ARG HA H 3.809 0.001 1 1187 112 112 ARG HB2 H 1.956 0.001 2 1188 112 112 ARG HB3 H 1.416 0.001 2 1189 112 112 ARG HG2 H 1.606 0.001 2 1190 112 112 ARG HG3 H 1.278 0.001 2 1191 112 112 ARG HD2 H 3.137 0.001 2 1192 112 112 ARG HD3 H 3.024 0.001 2 1193 112 112 ARG C C 177.962 0.2 1 1194 112 112 ARG CA C 58.026 0.2 1 1195 112 112 ARG CB C 27.973 0.2 1 1196 112 112 ARG CG C 24.904 0.2 1 1197 112 112 ARG CD C 41.181 0.2 1 1198 112 112 ARG N N 122.189 0.2 1 1199 113 113 ASP H H 8 0.001 1 1200 113 113 ASP HA H 4.263 0.001 1 1201 113 113 ASP HB2 H 2.676 0.001 2 1202 113 113 ASP HB3 H 2.504 0.001 2 1203 113 113 ASP C C 178.644 0.2 1 1204 113 113 ASP CA C 55.211 0.2 1 1205 113 113 ASP CB C 38.121 0.2 1 1206 113 113 ASP N N 118.304 0.2 1 1207 114 114 ALA H H 7.952 0.001 1 1208 114 114 ALA HA H 4.041 0.001 1 1209 114 114 ALA HB H 1.606 0.001 1 1210 114 114 ALA C C 179.432 0.2 1 1211 114 114 ALA CA C 52.982 0.2 1 1212 114 114 ALA CB C 16.428 0.2 1 1213 114 114 ALA N N 123.077 0.2 1 1214 115 115 VAL H H 8.223 0.001 1 1215 115 115 VAL HA H 3.251 0.001 1 1216 115 115 VAL HB H 1.973 0.001 1 1217 115 115 VAL HG1 H 0.679 0.001 1 1218 115 115 VAL HG2 H 0.181 0.001 1 1219 115 115 VAL C C 176.826 0.2 1 1220 115 115 VAL CA C 65.827 0.2 1 1221 115 115 VAL CB C 29.01 0.2 1 1222 115 115 VAL CG1 C 21.624 0.2 2 1223 115 115 VAL CG2 C 18.78 0.2 2 1224 115 115 VAL N N 118.064 0.2 1 1225 116 116 LYS H H 7.832 0.001 1 1226 116 116 LYS HA H 4.429 0.001 1 1227 116 116 LYS C C 178.413 0.2 1 1228 116 116 LYS CA C 57.352 0.2 1 1229 116 116 LYS CB C 29.865 0.2 1 1230 116 116 LYS CG C 23.55 0.2 1 1231 116 116 LYS CD C 26.177 0.2 1 1232 116 116 LYS CE C 44.215 0.2 1 1233 116 116 LYS N N 117.152 0.2 1 1234 117 117 LYS H H 7.333 0.001 1 1235 117 117 LYS HA H 3.869 0.001 1 1236 117 117 LYS HB2 H 1.578 0.001 2 1237 117 117 LYS HB3 H 1.941 0.001 2 1238 117 117 LYS HG2 H 1.156 0.001 2 1239 117 117 LYS HG3 H 0.8 0.001 2 1240 117 117 LYS HD2 H 1.372 0.001 2 1241 117 117 LYS HD3 H 1.318 0.001 2 1242 117 117 LYS HE2 H 2.701 0.001 2 1243 117 117 LYS HE3 H 2.63 0.001 2 1244 117 117 LYS C C 178.521 0.2 1 1245 117 117 LYS CA C 56.333 0.2 1 1246 117 117 LYS CB C 30.164 0.2 1 1247 117 117 LYS CG C 22.917 0.2 1 1248 117 117 LYS CD C 27.054 0.2 1 1249 117 117 LYS N N 117.835 0.2 1 1250 118 118 TYR H H 7.827 0.001 1 1251 118 118 TYR HA H 4.433 0.001 1 1252 118 118 TYR HB2 H 2.943 0.001 2 1253 118 118 TYR HB3 H 2.474 0.001 2 1254 118 118 TYR HD1 H 7 0.001 3 1255 118 118 TYR HE1 H 6.691 0.001 3 1256 118 118 TYR C C 175.68 0.2 1 1257 118 118 TYR CA C 57.628 0.2 1 1258 118 118 TYR CB C 37.076 0.2 1 1259 118 118 TYR CE1 C 117.498 0.2 3 1260 118 118 TYR N N 117.029 0.2 1 1261 119 119 LEU H H 8.51 0.001 1 1262 119 119 LEU HA H 4.269 0.001 1 1263 119 119 LEU HB2 H 0.976 0.001 2 1264 119 119 LEU HB3 H 1.88 0.001 2 1265 119 119 LEU C C 171.323 0.2 1 1266 119 119 LEU CA C 49.965 0.2 1 1267 119 119 LEU CB C 41.015 0.2 1 1268 119 119 LEU N N 122.21 0.2 1 1269 120 120 PRO HA H 4.431 0.001 1 1270 120 120 PRO HB2 H 1.76 0.001 2 1271 120 120 PRO HB3 H 2.21 0.001 2 1272 120 120 PRO HG2 H 1.966 0.001 2 1273 120 120 PRO HG3 H 2.097 0.001 2 1274 120 120 PRO HD2 H 3.627 0.001 2 1275 120 120 PRO HD3 H 3.951 0.001 2 1276 120 120 PRO C C 177.354 0.2 1 1277 120 120 PRO CA C 61.239 0.2 1 1278 120 120 PRO CB C 29.709 0.2 1 1279 120 120 PRO CG C 25.542 0.2 1 1280 120 120 PRO CD C 47.36 0.2 1 1281 121 121 LEU H H 8.229 0.001 1 1282 121 121 LEU HA H 4.177 0.001 1 1283 121 121 LEU HB2 H 1.471 0.001 2 1284 121 121 LEU HG H 0.913 0.001 1 1285 121 121 LEU C C 178.183 0.2 1 1286 121 121 LEU CA C 52.773 0.2 1 1287 121 121 LEU CB C 40.003 0.2 1 1288 121 121 LEU N N 124.206 0.2 1 1289 122 122 LYS H H 8.582 0.001 1 1290 122 122 LYS HA H 4.218 0.001 1 1291 122 122 LYS HB2 H 1.76 0.001 2 1292 122 122 LYS HG2 H 1.456 0.001 2 1293 122 122 LYS HG3 H 1.383 0.001 2 1294 122 122 LYS HD2 H 1.563 0.001 2 1295 122 122 LYS HD3 H 1.656 0.001 2 1296 122 122 LYS HE2 H 3.138 0.001 2 1297 122 122 LYS C C 177.183 0.2 1 1298 122 122 LYS CA C 54.931 0.2 1 1299 122 122 LYS CB C 30.444 0.2 1 1300 122 122 LYS CG C 24.21 0.2 1 1301 122 122 LYS CD C 27.215 0.2 1 1302 122 122 LYS CE C 39.982 0.2 1 1303 122 122 LYS N N 124.541 0.2 1 1304 123 123 SER H H 8.544 0.001 1 1305 123 123 SER HA H 4.248 0.001 1 1306 123 123 SER HB2 H 3.748 0.001 2 1307 123 123 SER C C 175.013 0.2 1 1308 123 123 SER CA C 56.7 0.2 1 1309 123 123 SER CB C 61.371 0.2 1 1310 123 123 SER N N 116.661 0.2 1 1311 124 124 ASN H H 8.106 0.001 1 1312 124 124 ASN HA H 4.491 0.001 1 1313 124 124 ASN HB2 H 2.214 0.001 2 1314 124 124 ASN HB3 H 2.55 0.001 2 1315 124 124 ASN C C 177.589 0.2 1 1316 124 124 ASN CA C 53.305 0.2 1 1317 124 124 ASN CB C 40.108 0.2 1 1318 124 124 ASN N N 123.974 0.2 1 1319 125 125 LEU HA H 4.053 0.001 1 1320 125 125 LEU HB2 H 1.59 0.001 2 1321 125 125 LEU HB3 H 1.502 0.001 2 1322 125 125 LEU HD1 H 0.711 0.001 1 1323 125 125 LEU HD2 H 0.811 0.001 1 1324 125 125 LEU C C 176.388 0.2 1 1325 125 125 LEU CA C 54.879 0.2 1 1326 131 131 HIS HA H 4.496 0.001 1 1327 131 131 HIS HB2 H 2.984 0.001 2 1328 131 131 HIS HB3 H 2.923 0.001 2 1329 131 131 HIS C C 174.014 0.2 1 1330 131 131 HIS CA C 53.94 0.2 1 1331 131 131 HIS CB C 28.338 0.2 1 1332 132 132 HIS H H 7.981 0.001 1 1333 132 132 HIS HA H 4.708 0.001 1 1334 132 132 HIS N N 126.019 0.2 1 stop_ save_