data_15011 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Side Chain 1H, 13C and 15N Chemical Shift Assignments for Sporulation phosphotransferase F mutant Y13A ; _BMRB_accession_number 15011 _BMRB_flat_file_name bmr15011.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 'Spo0F mutant Y13A' 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 Thompson 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" 718 "13C chemical shifts" 545 "15N chemical shifts" 128 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' 15009 'Spo0F I90A mutant' 15010 'Spo0F L66A 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 Thompson 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 425 _Page_last 429 _Year 2007 _Details . loop_ _Keyword mutant Spo0F sporulation 'surface recognition' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Spo0FY13A monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Spo0FY13A monomer' $Spo0FY13A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function Phosphotransferase stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Spo0FY13A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Spo0FY13A _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; MMNEKILIVDDQAGIRILLN EVFNKEGYQTFQAANGLQAL DIVTKERPDLVLLDMKIPGM DGIEILKRMKVIDENIRVII MTAYGELDMIQESKELGALT HFAKPFDIDEIRDAVKKYLP LKSNLEHHHHHH ; 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 ALA 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 ILE 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 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 100.00 132 98.48 98.48 1.16e-86 BMRB 15009 Spo0FI90A 100.00 144 98.48 98.48 7.28e-87 BMRB 15010 Spo0FL66A 100.00 132 98.48 98.48 4.30e-87 PDB 1F51 "A Transient Interaction Between Two Phosphorelay Proteins Trapped In A Crystal Lattice Reveals The Mechanism Of Molecular Recog" 90.15 119 99.16 100.00 1.88e-77 PDB 1FSP "Nmr Solution Structure Of Bacillus Subtilis Spo0f Protein, 20 Structures" 93.94 124 99.19 99.19 8.53e-81 PDB 1NAT "Crystal Structure Of Spoof From Bacillus Subtilis" 93.94 124 99.19 99.19 8.53e-81 PDB 1PEY "Crystal Structure Of The Response Regulator Spo0f Complexed With Mn2+" 93.94 124 99.19 100.00 1.47e-81 PDB 1PUX "Nmr Solution Structure Of Bef3-Activated Spo0f, 20 Conformers" 93.94 124 99.19 99.19 8.53e-81 PDB 1SRR "Crystal Structure Of A Phosphatase Resistant Mutant Of Sporulation Response Regulator Spo0f From Bacillus Subtilis" 93.94 124 99.19 100.00 1.47e-81 PDB 2FSP "Nmr Solution Structure Of Bacillus Subtilis Spo0f Protein, Minimized Average Structure" 93.94 124 99.19 99.19 8.53e-81 PDB 2FTK "Berylloflouride Spo0f Complex With Spo0b" 93.94 124 98.39 99.19 2.25e-80 PDB 2JVI "Nmr Solution Structure Of The Hyper-Sporulation Response Regulator Spo0f Mutant H101a From Bacillus Subtilis" 100.00 132 98.48 98.48 1.16e-86 PDB 2JVJ "Nmr Solution Structure Of The Hyper-Sporulation Response Regulator Spo0f Mutant I90a From Bacillus Subtilis" 100.00 132 98.48 98.48 3.42e-87 PDB 2JVK "Nmr Solution Structure Of The Hyper-Sporulation Response Regulator Spo0f Mutant L66a From Bacillus Subtilis" 100.00 132 98.48 98.48 4.30e-87 PDB 3Q15 "Crystal Structure Of Raph Complexed With Spo0f" 93.94 126 99.19 99.19 6.07e-81 DBJ BAI87374 "two-component response regulator [Bacillus subtilis subsp. natto BEST195]" 93.94 124 99.19 99.19 8.53e-81 DBJ BAM55796 "two-component response regulator [Bacillus subtilis BEST7613]" 93.18 123 99.19 99.19 5.40e-80 DBJ BAM59808 "two-component response regulator [Bacillus subtilis BEST7003]" 93.18 123 99.19 99.19 5.40e-80 DBJ GAK81027 "two-component response regulator [Bacillus subtilis Miyagi-4]" 93.94 124 99.19 99.19 8.53e-81 EMBL CAA27217 "unnamed protein product [Bacillus subtilis]" 93.94 124 99.19 99.19 8.53e-81 EMBL CAA89872 "spo0F [Bacillus subtilis subsp. subtilis str. 168]" 93.94 124 99.19 99.19 8.53e-81 EMBL CAB15730 "two-component response regulator [Bacillus subtilis subsp. subtilis str. 168]" 93.94 124 99.19 99.19 8.53e-81 EMBL CCU60811 "Sporulation initiation phosphotransferase (Spo0F) [Bacillus subtilis E1]" 93.94 124 99.19 99.19 8.53e-81 EMBL CEI59521 "sporulation initiation phosphotransferase F [Bacillus subtilis]" 93.94 124 99.19 99.19 8.53e-81 GB AAA16802 "spo0F [Bacillus subtilis]" 93.94 124 99.19 99.19 8.53e-81 GB AAA22787 "Spo0F protein [Bacillus subtilis]" 93.94 124 99.19 99.19 8.53e-81 GB ADM39703 "two-component response regulator [Bacillus subtilis subsp. spizizenii str. W23]" 93.18 123 99.19 99.19 5.40e-80 GB ADP34224 "two-component response regulator [Bacillus atrophaeus 1942]" 93.18 123 97.56 99.19 9.94e-79 GB ADV94523 "two-component response regulator [Bacillus subtilis BSn5]" 93.18 123 99.19 99.19 5.40e-80 PRF 1306301A "spo0F gene" 93.94 123 98.39 98.39 2.02e-78 REF NP_391594 "sporulation initiation phosphotransferase F [Bacillus subtilis subsp. subtilis str. 168]" 93.94 124 99.19 99.19 8.53e-81 REF WP_003221952 "MULTISPECIES: two-component system response regulator [Bacillales]" 93.18 123 99.19 99.19 5.40e-80 REF WP_003227621 "two-component system response regulator [Bacillus subtilis]" 93.94 124 99.19 99.19 8.53e-81 REF WP_010328945 "MULTISPECIES: two-component system response regulator [Bacillus]" 93.18 123 97.56 99.19 1.47e-78 REF WP_013390680 "two-component system response regulator [Bacillus atrophaeus]" 93.18 123 97.56 99.19 9.94e-79 SP P06628 "RecName: Full=Sporulation initiation phosphotransferase F; AltName: Full=Stage 0 sporulation protein F" 93.94 124 99.19 99.19 8.53e-81 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Spo0FY13A '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 $Spo0FY13A '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 $Spo0FY13A . 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 . 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_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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 direct . . . 0.101329118 $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_ _Experiment_label '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D H(CCO)NH' '3D HN(CA)CO' '3D HNCACB' 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 'Spo0FY13A 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 4.444 0.001 1 2 2 2 MET HB2 H 2.145 0.001 2 3 2 2 MET HB3 H 2.01 0.001 2 4 2 2 MET HG2 H 2.501 0.001 2 5 2 2 MET HG3 H 2.545 0.001 2 6 2 2 MET C C 175.078 0.2 1 7 2 2 MET CA C 53.833 0.2 1 8 2 2 MET CB C 30.231 0.2 1 9 3 3 ASN H H 8.448 0.001 1 10 3 3 ASN HA H 4.501 0.001 1 11 3 3 ASN HB2 H 2.874 0.001 2 12 3 3 ASN HD21 H 7.74 0.001 2 13 3 3 ASN HD22 H 7.007 0.001 2 14 3 3 ASN C C 174.008 0.2 1 15 3 3 ASN CA C 51.755 0.2 1 16 3 3 ASN CB C 36.448 0.2 1 17 3 3 ASN N N 117.767 0.2 1 18 3 3 ASN ND2 N 112.815 0.2 1 19 4 4 GLU H H 8.502 0.001 1 20 4 4 GLU HA H 4.353 0.001 1 21 4 4 GLU HB2 H 2.039 0.001 2 22 4 4 GLU HB3 H 1.85 0.001 2 23 4 4 GLU HG2 H 2.442 0.001 2 24 4 4 GLU HG3 H 2.327 0.001 2 25 4 4 GLU C C 175.848 0.2 1 26 4 4 GLU CA C 56.452 0.2 1 27 4 4 GLU CB C 28.927 0.2 1 28 4 4 GLU CG C 35.678 0.2 1 29 4 4 GLU N N 119.813 0.2 1 30 5 5 LYS H H 9.269 0.001 1 31 5 5 LYS HA H 5.5 0.001 1 32 5 5 LYS HB2 H 1.945 0.001 2 33 5 5 LYS HB3 H 1.272 0.001 2 34 5 5 LYS HG2 H 1.464 0.001 2 35 5 5 LYS HG3 H 1.777 0.001 2 36 5 5 LYS HD2 H 1.629 0.001 2 37 5 5 LYS HE2 H 3.038 0.001 2 38 5 5 LYS HE3 H 2.882 0.001 2 39 5 5 LYS C C 176.205 0.2 1 40 5 5 LYS CA C 53.294 0.2 1 41 5 5 LYS CB C 35.289 0.2 1 42 5 5 LYS CG C 22.662 0.2 1 43 5 5 LYS CD C 27.873 0.2 1 44 5 5 LYS CE C 40.158 0.2 1 45 5 5 LYS N N 120.64 0.2 1 46 6 6 ILE H H 8.891 0.001 1 47 6 6 ILE HA H 4.908 0.001 1 48 6 6 ILE HB H 1.222 0.001 1 49 6 6 ILE HG12 H 1.021 0.001 2 50 6 6 ILE HG13 H 0.359 0.001 2 51 6 6 ILE HG2 H 0.332 0.001 1 52 6 6 ILE HD1 H -0.645 0.001 1 53 6 6 ILE C C 174.272 0.2 1 54 6 6 ILE CA C 57.659 0.2 1 55 6 6 ILE CB C 40.234 0.2 1 56 6 6 ILE CG1 C 25.136 0.2 1 57 6 6 ILE CG2 C 14.688 0.2 1 58 6 6 ILE CD1 C 11.26 0.2 1 59 6 6 ILE N N 122.121 0.2 1 60 7 7 LEU H H 8.783 0.001 1 61 7 7 LEU HA H 5.169 0.001 1 62 7 7 LEU HB2 H 1.774 0.001 2 63 7 7 LEU HB3 H 1.049 0.001 2 64 7 7 LEU HG H 1.056 0.001 1 65 7 7 LEU HD1 H 0.713 0.001 1 66 7 7 LEU HD2 H 0.732 0.001 1 67 7 7 LEU C C 173.194 0.2 1 68 7 7 LEU CA C 50.595 0.2 1 69 7 7 LEU CB C 42.87 0.2 1 70 7 7 LEU CG C 21.44 0.2 1 71 7 7 LEU CD1 C 25.394 0.2 2 72 7 7 LEU N N 128.021 0.2 1 73 8 8 ILE H H 9.056 0.001 1 74 8 8 ILE HA H 4.399 0.001 1 75 8 8 ILE HB H 1.89 0.001 1 76 8 8 ILE HG12 H 1.636 0.001 1 77 8 8 ILE HG2 H 0.96 0.001 1 78 8 8 ILE HD1 H 0.982 0.001 1 79 8 8 ILE C C 173.598 0.2 1 80 8 8 ILE CA C 59.228 0.2 1 81 8 8 ILE CB C 39.014 0.2 1 82 8 8 ILE CG1 C 26.545 0.2 1 83 8 8 ILE CG2 C 17.65 0.2 1 84 8 8 ILE CD1 C 13.206 0.2 1 85 8 8 ILE N N 129.003 0.2 1 86 9 9 VAL H H 9.107 0.001 1 87 9 9 VAL HA H 4.48 0.001 1 88 9 9 VAL HB H 2.408 0.001 1 89 9 9 VAL HG1 H 0.688 0.001 1 90 9 9 VAL HG2 H 0.544 0.001 1 91 9 9 VAL C C 173.704 0.2 1 92 9 9 VAL CA C 57.726 0.2 1 93 9 9 VAL CB C 29.599 0.2 1 94 9 9 VAL CG1 C 19.298 0.2 2 95 9 9 VAL CG2 C 18.779 0.2 2 96 9 9 VAL N N 128.655 0.2 1 97 10 10 ASP H H 7.971 0.001 1 98 10 10 ASP HA H 4.98 0.001 1 99 10 10 ASP HB2 H 3.029 0.001 2 100 10 10 ASP HB3 H 2.722 0.001 2 101 10 10 ASP C C 175.066 0.2 1 102 10 10 ASP CA C 52.717 0.2 1 103 10 10 ASP CB C 41.661 0.2 1 104 10 10 ASP N N 123.753 0.2 1 105 11 11 ASP H H 9.125 0.001 1 106 11 11 ASP HA H 4.501 0.001 1 107 11 11 ASP HB2 H 2.663 0.001 2 108 11 11 ASP HB3 H 2.831 0.001 2 109 11 11 ASP C C 176.36 0.2 1 110 11 11 ASP CA C 53.382 0.2 1 111 11 11 ASP CB C 40.144 0.2 1 112 11 11 ASP N N 127.167 0.2 1 113 12 12 GLN H H 9.618 0.001 1 114 12 12 GLN HA H 4.355 0.001 1 115 12 12 GLN HB2 H 2.16 0.001 2 116 12 12 GLN HB3 H 2.013 0.001 2 117 12 12 GLN HG2 H 2.404 0.001 2 118 12 12 GLN HG3 H 2.335 0.001 2 119 12 12 GLN C C 176.275 0.2 1 120 12 12 GLN CA C 52.893 0.2 1 121 12 12 GLN CB C 25.824 0.2 1 122 12 12 GLN CG C 32.614 0.2 1 123 12 12 GLN N N 121.242 0.2 1 124 13 13 ALA H H 8.931 0.001 1 125 13 13 ALA HA H 3.763 0.001 1 126 13 13 ALA HB H 1.446 0.001 1 127 13 13 ALA C C 179.052 0.2 1 128 13 13 ALA CA C 53.688 0.2 1 129 13 13 ALA CB C 16.226 0.2 1 130 13 13 ALA N N 130.993 0.2 1 131 14 14 GLY H H 8.872 0.001 1 132 14 14 GLY HA2 H 3.843 0.001 2 133 14 14 GLY HA3 H 3.721 0.001 2 134 14 14 GLY C C 176.832 0.2 1 135 14 14 GLY CA C 44.954 0.2 1 136 14 14 GLY N N 102.871 0.2 1 137 15 15 ILE H H 6.997 0.001 1 138 15 15 ILE HA H 3.954 0.001 1 139 15 15 ILE HB H 2.088 0.001 1 140 15 15 ILE HG12 H 1.356 0.001 2 141 15 15 ILE HG13 H 1.339 0.001 2 142 15 15 ILE HG2 H 0.685 0.001 1 143 15 15 ILE HD1 H 0.896 0.001 1 144 15 15 ILE C C 177.172 0.2 1 145 15 15 ILE CA C 59.738 0.2 1 146 15 15 ILE CB C 34.644 0.2 1 147 15 15 ILE CG1 C 25.29 0.2 1 148 15 15 ILE CG2 C 8.161 0.2 1 149 15 15 ILE CD1 C 16.279 0.2 1 150 15 15 ILE N N 121.326 0.2 1 151 16 16 ARG H H 7.782 0.001 1 152 16 16 ARG HA H 3.789 0.001 1 153 16 16 ARG HB2 H 1.924 0.001 2 154 16 16 ARG HB3 H 1.794 0.001 2 155 16 16 ARG HG2 H 1.261 0.001 2 156 16 16 ARG HG3 H 1.869 0.001 2 157 16 16 ARG HD2 H 3.001 0.001 2 158 16 16 ARG C C 178.297 0.2 1 159 16 16 ARG CA C 59.094 0.2 1 160 16 16 ARG CB C 29.006 0.2 1 161 16 16 ARG CG C 26.425 0.2 1 162 16 16 ARG CD C 41.462 0.2 1 163 16 16 ARG N N 120 0.2 1 164 17 17 ILE H H 8.567 0.001 1 165 17 17 ILE HA H 3.626 0.001 1 166 17 17 ILE HB H 1.783 0.001 1 167 17 17 ILE HG12 H 1.709 0.001 2 168 17 17 ILE HG13 H 1.181 0.001 2 169 17 17 ILE HG2 H 0.912 0.001 1 170 17 17 ILE HD1 H 0.82 0.001 1 171 17 17 ILE C C 178.357 0.2 1 172 17 17 ILE CA C 62.853 0.2 1 173 17 17 ILE CB C 36.419 0.2 1 174 17 17 ILE CG1 C 27.622 0.2 1 175 17 17 ILE CG2 C 15.262 0.2 1 176 17 17 ILE CD1 C 11.532 0.2 1 177 17 17 ILE N N 117.416 0.2 1 178 18 18 LEU H H 7.393 0.001 1 179 18 18 LEU HA H 4.177 0.001 1 180 18 18 LEU HB2 H 1.789 0.001 2 181 18 18 LEU HB3 H 1.659 0.001 2 182 18 18 LEU HG H 1.525 0.001 1 183 18 18 LEU HD1 H 0.829 0.001 1 184 18 18 LEU HD2 H 0.909 0.001 1 185 18 18 LEU C C 178.916 0.2 1 186 18 18 LEU CA C 56.058 0.2 1 187 18 18 LEU CB C 40.088 0.2 1 188 18 18 LEU CG C 22.374 0.2 1 189 18 18 LEU CD1 C 21.951 0.2 2 190 18 18 LEU CD2 C 25.158 0.2 2 191 18 18 LEU N N 122.437 0.2 1 192 19 19 LEU H H 8.286 0.001 1 193 19 19 LEU HA H 3.716 0.001 1 194 19 19 LEU HB2 H 1.141 0.001 2 195 19 19 LEU HB3 H 1.862 0.001 2 196 19 19 LEU HG H 1.919 0.001 1 197 19 19 LEU HD1 H 0.803 0.001 1 198 19 19 LEU HD2 H 0.573 0.001 1 199 19 19 LEU C C 177.96 0.2 1 200 19 19 LEU CA C 55.408 0.2 1 201 19 19 LEU CB C 40.167 0.2 1 202 19 19 LEU CG C 39.561 0.2 1 203 19 19 LEU CD1 C 24.226 0.2 2 204 19 19 LEU CD2 C 20.203 0.2 2 205 19 19 LEU N N 116.953 0.2 1 206 20 20 ASN H H 8.492 0.001 1 207 20 20 ASN HA H 4.1 0.001 1 208 20 20 ASN HB2 H 2.879 0.001 2 209 20 20 ASN HB3 H 2.585 0.001 2 210 20 20 ASN HD21 H 6.916 0.001 2 211 20 20 ASN HD22 H 7.617 0.001 2 212 20 20 ASN C C 176.732 0.2 1 213 20 20 ASN CA C 56.481 0.2 1 214 20 20 ASN CB C 37.696 0.2 1 215 20 20 ASN N N 118.359 0.2 1 216 20 20 ASN ND2 N 115.095 0.2 1 217 21 21 GLU H H 8.066 0.001 1 218 21 21 GLU HA H 4.012 0.001 1 219 21 21 GLU HB2 H 2.181 0.001 2 220 21 21 GLU HB3 H 2.431 0.001 2 221 21 21 GLU HG2 H 2.324 0.001 2 222 21 21 GLU HG3 H 2.21 0.001 2 223 21 21 GLU C C 179.234 0.2 1 224 21 21 GLU CA C 57.627 0.2 1 225 21 21 GLU CB C 27.597 0.2 1 226 21 21 GLU CG C 33.947 0.2 1 227 21 21 GLU N N 118.929 0.2 1 228 22 22 VAL H H 7.963 0.001 1 229 22 22 VAL HA H 3.552 0.001 1 230 22 22 VAL HB H 1.693 0.001 1 231 22 22 VAL HG1 H 0.344 0.001 1 232 22 22 VAL HG2 H 0.908 0.001 1 233 22 22 VAL C C 178.76 0.2 1 234 22 22 VAL CA C 63.989 0.2 1 235 22 22 VAL CB C 30.23 0.2 1 236 22 22 VAL CG1 C 19.408 0.2 2 237 22 22 VAL CG2 C 17.724 0.2 2 238 22 22 VAL N N 119.039 0.2 1 239 23 23 PHE H H 8.206 0.001 1 240 23 23 PHE HA H 4.606 0.001 1 241 23 23 PHE HB2 H 3.059 0.001 2 242 23 23 PHE HB3 H 2.973 0.001 2 243 23 23 PHE C C 178.427 0.2 1 244 23 23 PHE CA C 58.822 0.2 1 245 23 23 PHE CB C 35.168 0.2 1 246 23 23 PHE N N 117.171 0.2 1 247 24 24 ASN H H 8.883 0.001 1 248 24 24 ASN HA H 4.876 0.001 1 249 24 24 ASN HB2 H 2.981 0.001 2 250 24 24 ASN HB3 H 2.728 0.001 2 251 24 24 ASN HD21 H 6.883 0.001 2 252 24 24 ASN C C 179.683 0.2 1 253 24 24 ASN CA C 54.827 0.2 1 254 24 24 ASN CB C 36.523 0.2 1 255 24 24 ASN N N 122.195 0.2 1 256 24 24 ASN ND2 N 113 0.2 1 257 25 25 LYS H H 7.953 0.001 1 258 25 25 LYS HA H 4.038 0.001 1 259 25 25 LYS HB2 H 1.947 0.001 2 260 25 25 LYS HB3 H 1.804 0.001 2 261 25 25 LYS HG2 H 1.586 0.001 2 262 25 25 LYS HG3 H 1.473 0.001 2 263 25 25 LYS HD2 H 1.569 0.001 2 264 25 25 LYS HE2 H 2.935 0.001 2 265 25 25 LYS HE3 H 2.617 0.001 2 266 25 25 LYS C C 178.327 0.2 1 267 25 25 LYS CA C 57.578 0.2 1 268 25 25 LYS CB C 30.2 0.2 1 269 25 25 LYS CG C 22.975 0.2 1 270 25 25 LYS CD C 26.512 0.2 1 271 25 25 LYS CE C 40.15 0.2 1 272 25 25 LYS N N 121.054 0.2 1 273 26 26 GLU H H 7.318 0.001 1 274 26 26 GLU HA H 4.187 0.001 1 275 26 26 GLU HB2 H 2.422 0.001 2 276 26 26 GLU HB3 H 2.229 0.001 2 277 26 26 GLU HG2 H 2.21 0.001 2 278 26 26 GLU HG3 H 2.583 0.001 2 279 26 26 GLU C C 175.898 0.2 1 280 26 26 GLU CA C 53.972 0.2 1 281 26 26 GLU CB C 28.94 0.2 1 282 26 26 GLU CG C 33.939 0.2 1 283 26 26 GLU N N 115.832 0.2 1 284 27 27 GLY H H 7.521 0.001 1 285 27 27 GLY HA2 H 3.602 0.001 2 286 27 27 GLY HA3 H 4.218 0.001 2 287 27 27 GLY C C 174.319 0.2 1 288 27 27 GLY CA C 42.647 0.2 1 289 27 27 GLY N N 103.901 0.2 1 290 28 28 TYR H H 7.618 0.001 1 291 28 28 TYR HA H 4.443 0.001 1 292 28 28 TYR HB2 H 2.363 0.001 2 293 28 28 TYR HB3 H 2.845 0.001 2 294 28 28 TYR HD1 H 7.172 0.001 3 295 28 28 TYR C C 176.065 0.2 1 296 28 28 TYR CA C 56.556 0.2 1 297 28 28 TYR CB C 36.453 0.2 1 298 28 28 TYR N N 119.4 0.2 1 299 29 29 GLN H H 8.81 0.001 1 300 29 29 GLN HA H 4.468 0.001 1 301 29 29 GLN HB2 H 1.959 0.001 2 302 29 29 GLN HB3 H 1.853 0.001 2 303 29 29 GLN HG2 H 2.311 0.001 2 304 29 29 GLN HG3 H 2.051 0.001 2 305 29 29 GLN HE21 H 6.883 0.001 2 306 29 29 GLN HE22 H 7.454 0.001 2 307 29 29 GLN C C 175.35 0.2 1 308 29 29 GLN CA C 53.944 0.2 1 309 29 29 GLN CB C 27.69 0.2 1 310 29 29 GLN CG C 31.465 0.2 1 311 29 29 GLN N N 122.891 0.2 1 312 29 29 GLN NE2 N 112.447 0.2 1 313 30 30 THR H H 8.035 0.001 1 314 30 30 THR HA H 5.479 0.001 1 315 30 30 THR HB H 4.109 0.001 1 316 30 30 THR HG2 H 1.097 0.001 1 317 30 30 THR C C 173.649 0.2 1 318 30 30 THR CA C 57.848 0.2 1 319 30 30 THR CB C 68.925 0.2 1 320 30 30 THR CG2 C 20.945 0.2 1 321 30 30 THR N N 116.177 0.2 1 322 31 31 PHE H H 8.873 0.001 1 323 31 31 PHE HA H 4.8 0.001 1 324 31 31 PHE HB2 H 3.228 0.001 2 325 31 31 PHE HB3 H 3.09 0.001 2 326 31 31 PHE C C 174.53 0.2 1 327 31 31 PHE CA C 54.123 0.2 1 328 31 31 PHE CB C 42.688 0.2 1 329 31 31 PHE N N 120.363 0.2 1 330 32 32 GLN H H 8.961 0.001 1 331 32 32 GLN HA H 5.389 0.001 1 332 32 32 GLN HB2 H 1.912 0.001 2 333 32 32 GLN HB3 H 2 0.001 2 334 32 32 GLN HG2 H 1.921 0.001 2 335 32 32 GLN HG3 H 2.026 0.001 2 336 32 32 GLN HE21 H 6.724 0.001 2 337 32 32 GLN HE22 H 7.115 0.001 2 338 32 32 GLN C C 173.614 0.2 1 339 32 32 GLN CA C 52.58 0.2 1 340 32 32 GLN CB C 31.546 0.2 1 341 32 32 GLN CG C 32.493 0.2 1 342 32 32 GLN N N 120.237 0.2 1 343 32 32 GLN NE2 N 111.639 0.2 1 344 33 33 ALA H H 8.885 0.001 1 345 33 33 ALA HA H 4.593 0.001 1 346 33 33 ALA HB H 1.337 0.001 1 347 33 33 ALA C C 174.71 0.2 1 348 33 33 ALA CA C 49.676 0.2 1 349 33 33 ALA CB C 21.514 0.2 1 350 33 33 ALA N N 121.111 0.2 1 351 34 34 ALA H H 8.427 0.001 1 352 34 34 ALA HA H 4.629 0.001 1 353 34 34 ALA HB H 1.418 0.001 1 354 34 34 ALA C C 175.833 0.2 1 355 34 34 ALA CA C 48.731 0.2 1 356 34 34 ALA CB C 18.881 0.2 1 357 34 34 ALA N N 120.874 0.2 1 358 35 35 ASN H H 7.341 0.001 1 359 35 35 ASN HA H 4.56 0.001 1 360 35 35 ASN HB2 H 3.001 0.001 2 361 35 35 ASN HB3 H 2.931 0.001 2 362 35 35 ASN HD21 H 6.969 0.001 2 363 35 35 ASN HD22 H 7.722 0.001 2 364 35 35 ASN C C 175.029 0.2 1 365 35 35 ASN CA C 50.899 0.2 1 366 35 35 ASN CB C 38.158 0.2 1 367 35 35 ASN N N 109.79 0.2 1 368 35 35 ASN ND2 N 115.619 0.2 1 369 36 36 GLY H H 9.163 0.001 1 370 36 36 GLY HA2 H 3.538 0.001 2 371 36 36 GLY HA3 H 3.75 0.001 2 372 36 36 GLY C C 173.949 0.2 1 373 36 36 GLY CA C 45.959 0.2 1 374 36 36 GLY N N 107.72 0.2 1 375 37 37 LEU H H 7.999 0.001 1 376 37 37 LEU HA H 4.031 0.001 1 377 37 37 LEU HB2 H 1.687 0.001 2 378 37 37 LEU HB3 H 1.537 0.001 2 379 37 37 LEU HG H 1.747 0.001 1 380 37 37 LEU HD1 H 0.892 0.001 1 381 37 37 LEU HD2 H 0.817 0.001 1 382 37 37 LEU C C 180.406 0.2 1 383 37 37 LEU CA C 56.399 0.2 1 384 37 37 LEU CB C 38.926 0.2 1 385 37 37 LEU CG C 25.244 0.2 1 386 37 37 LEU CD1 C 22.673 0.2 2 387 37 37 LEU CD2 C 21.96 0.2 2 388 37 37 LEU N N 122.77 0.2 1 389 38 38 GLN H H 8.453 0.001 1 390 38 38 GLN HA H 4.128 0.001 1 391 38 38 GLN HB2 H 2.051 0.001 2 392 38 38 GLN HG2 H 2.402 0.001 2 393 38 38 GLN HG3 H 2.719 0.001 2 394 38 38 GLN HE21 H 6.931 0.001 2 395 38 38 GLN HE22 H 7.574 0.001 2 396 38 38 GLN C C 178.726 0.2 1 397 38 38 GLN CA C 56.085 0.2 1 398 38 38 GLN CB C 26.578 0.2 1 399 38 38 GLN CG C 31.39 0.2 1 400 38 38 GLN N N 119.863 0.2 1 401 38 38 GLN NE2 N 112.003 0.2 1 402 39 39 ALA H H 7.865 0.001 1 403 39 39 ALA HA H 3.702 0.001 1 404 39 39 ALA HB H 1.332 0.001 1 405 39 39 ALA C C 178.51 0.2 1 406 39 39 ALA CA C 53.254 0.2 1 407 39 39 ALA CB C 17.01 0.2 1 408 39 39 ALA N N 119.82 0.2 1 409 40 40 LEU H H 8.06 0.001 1 410 40 40 LEU HA H 3.737 0.001 1 411 40 40 LEU HB2 H 1.9 0.001 2 412 40 40 LEU HB3 H 1.387 0.001 2 413 40 40 LEU HG H 1.891 0.001 1 414 40 40 LEU HD1 H 0.67 0.001 1 415 40 40 LEU HD2 H 0.82 0.001 1 416 40 40 LEU C C 179.346 0.2 1 417 40 40 LEU CA C 56.345 0.2 1 418 40 40 LEU CB C 38.688 0.2 1 419 40 40 LEU CG C 24.913 0.2 1 420 40 40 LEU CD1 C 21.571 0.2 2 421 40 40 LEU CD2 C 23.797 0.2 2 422 40 40 LEU N N 117.108 0.2 1 423 41 41 ASP H H 7.738 0.001 1 424 41 41 ASP HA H 4.375 0.001 1 425 41 41 ASP HB2 H 2.739 0.001 2 426 41 41 ASP HB3 H 2.575 0.001 2 427 41 41 ASP C C 177.741 0.2 1 428 41 41 ASP CA C 55.386 0.2 1 429 41 41 ASP CB C 38.982 0.2 1 430 41 41 ASP N N 122.226 0.2 1 431 42 42 ILE H H 7.842 0.001 1 432 42 42 ILE HA H 3.568 0.001 1 433 42 42 ILE HB H 1.741 0.001 1 434 42 42 ILE HG12 H 1.138 0.001 2 435 42 42 ILE HG13 H 1.836 0.001 2 436 42 42 ILE HG2 H 0.453 0.001 1 437 42 42 ILE HD1 H 0.852 0.001 1 438 42 42 ILE C C 178.366 0.2 1 439 42 42 ILE CA C 62.582 0.2 1 440 42 42 ILE CB C 35.169 0.2 1 441 42 42 ILE CG1 C 26.454 0.2 1 442 42 42 ILE CG2 C 16.091 0.2 1 443 42 42 ILE CD1 C 12.391 0.2 1 444 42 42 ILE N N 119.909 0.2 1 445 43 43 VAL H H 8.557 0.001 1 446 43 43 VAL HA H 3.261 0.001 1 447 43 43 VAL HB H 2.036 0.001 1 448 43 43 VAL HG1 H 0.845 0.001 1 449 43 43 VAL HG2 H 0.886 0.001 1 450 43 43 VAL C C 177.693 0.2 1 451 43 43 VAL CA C 65.3 0.2 1 452 43 43 VAL CB C 28.936 0.2 1 453 43 43 VAL CG1 C 22.033 0.2 2 454 43 43 VAL CG2 C 18.972 0.2 2 455 43 43 VAL N N 121.649 0.2 1 456 44 44 THR H H 7.935 0.001 1 457 44 44 THR HA H 3.661 0.001 1 458 44 44 THR HB H 4.287 0.001 1 459 44 44 THR HG2 H 1.184 0.001 1 460 44 44 THR C C 175.621 0.2 1 461 44 44 THR CA C 64.849 0.2 1 462 44 44 THR CB C 66.539 0.2 1 463 44 44 THR CG2 C 19.138 0.2 1 464 44 44 THR N N 114.16 0.2 1 465 45 45 LYS H H 7.81 0.001 1 466 45 45 LYS HA H 4.03 0.001 1 467 45 45 LYS HB2 H 1.73 0.001 2 468 45 45 LYS HB3 H 1.615 0.001 2 469 45 45 LYS HG2 H 1.421 0.001 2 470 45 45 LYS HG3 H 1.51 0.001 2 471 45 45 LYS HD2 H 1.559 0.001 2 472 45 45 LYS HD3 H 2.095 0.001 2 473 45 45 LYS HE2 H 2.912 0.001 2 474 45 45 LYS C C 178.11 0.2 1 475 45 45 LYS CA C 57.691 0.2 1 476 45 45 LYS CB C 32.673 0.2 1 477 45 45 LYS CG C 23.92 0.2 1 478 45 45 LYS CD C 26.437 0.2 1 479 45 45 LYS CE C 40.187 0.2 1 480 45 45 LYS N N 119.04 0.2 1 481 46 46 GLU H H 8.725 0.001 1 482 46 46 GLU HA H 4.33 0.001 1 483 46 46 GLU HB2 H 2.004 0.001 2 484 46 46 GLU HB3 H 2.354 0.001 2 485 46 46 GLU HG2 H 2.782 0.001 2 486 46 46 GLU HG3 H 2.256 0.001 2 487 46 46 GLU C C 176.476 0.2 1 488 46 46 GLU CA C 52.699 0.2 1 489 46 46 GLU CB C 27.644 0.2 1 490 46 46 GLU CG C 32.23 0.2 1 491 46 46 GLU N N 114.679 0.2 1 492 47 47 ARG H H 7.617 0.001 1 493 47 47 ARG HA H 4.207 0.001 1 494 47 47 ARG HB2 H 1.648 0.001 2 495 47 47 ARG HB3 H 1.787 0.001 2 496 47 47 ARG HG2 H 1.375 0.001 2 497 47 47 ARG HG3 H 1.442 0.001 2 498 47 47 ARG HD2 H 2.959 0.001 2 499 47 47 ARG C C 173.736 0.2 1 500 47 47 ARG CA C 55.075 0.2 1 501 47 47 ARG CB C 31.029 0.2 1 502 47 47 ARG CD C 40.079 0.2 1 503 47 47 ARG N N 113.015 0.2 1 504 48 48 PRO HA H 4.143 0.001 1 505 48 48 PRO HB2 H 1.777 0.001 2 506 48 48 PRO HB3 H 1.591 0.001 2 507 48 48 PRO HG2 H 1.484 0.001 2 508 48 48 PRO HD2 H 3.382 0.001 2 509 48 48 PRO HD3 H 3.664 0.001 2 510 48 48 PRO C C 174.039 0.2 1 511 48 48 PRO CA C 60.508 0.2 1 512 48 48 PRO CB C 29.079 0.2 1 513 48 48 PRO CG C 25.193 0.2 1 514 48 48 PRO CD C 48.709 0.2 1 515 49 49 ASP H H 8.206 0.001 1 516 49 49 ASP HA H 4.456 0.001 1 517 49 49 ASP HB2 H 2.673 0.001 2 518 49 49 ASP HB3 H 2.707 0.001 2 519 49 49 ASP C C 175.586 0.2 1 520 49 49 ASP CA C 54.536 0.2 1 521 49 49 ASP CB C 41.419 0.2 1 522 49 49 ASP N N 119.533 0.2 1 523 50 50 LEU H H 7.652 0.001 1 524 50 50 LEU HA H 5.095 0.001 1 525 50 50 LEU HB2 H 1.296 0.001 2 526 50 50 LEU HD1 H 0.616 0.001 1 527 50 50 LEU HD2 H 0.499 0.001 1 528 50 50 LEU C C 173.501 0.2 1 529 50 50 LEU CA C 51.881 0.2 1 530 50 50 LEU CB C 44.901 0.2 1 531 50 50 LEU CD1 C 22.622 0.2 2 532 50 50 LEU CD2 C 24.885 0.2 2 533 50 50 LEU N N 118.322 0.2 1 534 51 51 VAL H H 8.864 0.001 1 535 51 51 VAL HA H 5.022 0.001 1 536 51 51 VAL HB H 1.897 0.001 1 537 51 51 VAL HG1 H 0.796 0.001 1 538 51 51 VAL HG2 H 0.714 0.001 1 539 51 51 VAL C C 173.878 0.2 1 540 51 51 VAL CA C 57.766 0.2 1 541 51 51 VAL CB C 33.456 0.2 1 542 51 51 VAL CG1 C 19.052 0.2 2 543 51 51 VAL CG2 C 19.802 0.2 2 544 51 51 VAL N N 125.943 0.2 1 545 52 52 LEU H H 8.976 0.001 1 546 52 52 LEU HA H 5.123 0.001 1 547 52 52 LEU HB2 H 1.585 0.001 2 548 52 52 LEU HB3 H 1.523 0.001 2 549 52 52 LEU HG H 1.389 0.001 1 550 52 52 LEU HD1 H 0.862 0.001 1 551 52 52 LEU HD2 H 0.676 0.001 1 552 52 52 LEU C C 174.283 0.2 1 553 52 52 LEU CA C 51.411 0.2 1 554 52 52 LEU CB C 40.211 0.2 1 555 52 52 LEU CG C 26.443 0.2 1 556 52 52 LEU CD2 C 23.96 0.2 2 557 52 52 LEU N N 129.076 0.2 1 558 53 53 LEU H H 8.789 0.001 1 559 53 53 LEU HA H 4.755 0.001 1 560 53 53 LEU HB2 H 1.764 0.001 2 561 53 53 LEU HB3 H 1.666 0.001 2 562 53 53 LEU HG H 1.389 0.001 1 563 53 53 LEU HD1 H 0.698 0.001 1 564 53 53 LEU HD2 H 0.861 0.001 1 565 53 53 LEU C C 173.981 0.2 1 566 53 53 LEU CA C 51.328 0.2 1 567 53 53 LEU CB C 44.967 0.2 1 568 53 53 LEU CD1 C 21.451 0.2 2 569 53 53 LEU CD2 C 25.237 0.2 2 570 53 53 LEU N N 126.51 0.2 1 571 54 54 ASP H H 8.35 0.001 1 572 54 54 ASP HA H 4.887 0.001 1 573 54 54 ASP HB2 H 2.982 0.001 2 574 54 54 ASP HB3 H 2.728 0.001 2 575 54 54 ASP C C 175.978 0.2 1 576 54 54 ASP CA C 52.689 0.2 1 577 54 54 ASP CB C 41.505 0.2 1 578 54 54 ASP N N 129.385 0.2 1 579 55 55 MET H H 7.991 0.001 1 580 55 55 MET HA H 4.596 0.001 1 581 55 55 MET HB2 H 2.424 0.001 2 582 55 55 MET HB3 H 1.945 0.001 2 583 55 55 MET HG2 H 2.721 0.001 2 584 55 55 MET HG3 H 2.434 0.001 2 585 55 55 MET HE H 1.911 0.001 1 586 55 55 MET C C 177.593 0.2 1 587 55 55 MET CA C 53.044 0.2 1 588 55 55 MET CB C 30.313 0.2 1 589 55 55 MET CG C 32.542 0.2 1 590 55 55 MET CE C 15.535 0.2 1 591 55 55 MET N N 120.966 0.2 1 592 56 56 LYS H H 8.762 0.001 1 593 56 56 LYS HA H 4.595 0.001 1 594 56 56 LYS HB2 H 1.755 0.001 2 595 56 56 LYS HB3 H 2.079 0.001 2 596 56 56 LYS HG2 H 1.526 0.001 2 597 56 56 LYS HG3 H 1.349 0.001 2 598 56 56 LYS HD2 H 1.74 0.001 2 599 56 56 LYS HE2 H 2.883 0.001 2 600 56 56 LYS HE3 H 3.007 0.001 2 601 56 56 LYS C C 176.01 0.2 1 602 56 56 LYS CA C 51.889 0.2 1 603 56 56 LYS CB C 28.988 0.2 1 604 56 56 LYS CG C 22.709 0.2 1 605 56 56 LYS CD C 26.486 0.2 1 606 56 56 LYS CE C 39.782 0.2 1 607 56 56 LYS N N 121.743 0.2 1 608 57 57 ILE H H 7.407 0.001 1 609 57 57 ILE HA H 4.197 0.001 1 610 57 57 ILE HB H 1.907 0.001 1 611 57 57 ILE HG12 H 1.093 0.001 2 612 57 57 ILE HG13 H 1.656 0.001 2 613 57 57 ILE HG2 H 0.94 0.001 1 614 57 57 ILE HD1 H 0.703 0.001 1 615 57 57 ILE C C 174.197 0.2 1 616 57 57 ILE CA C 57.096 0.2 1 617 57 57 ILE CB C 36.655 0.2 1 618 57 57 ILE CG1 C 25.34 0.2 1 619 57 57 ILE CG2 C 15.515 0.2 1 620 57 57 ILE CD1 C 12.224 0.2 1 621 57 57 ILE N N 124.759 0.2 1 622 58 58 PRO HA H 4.355 0.001 1 623 58 58 PRO HB2 H 2.311 0.001 2 624 58 58 PRO HB3 H 1.926 0.001 2 625 58 58 PRO HG2 H 1.995 0.001 2 626 58 58 PRO HG3 H 2.16 0.001 2 627 58 58 PRO HD2 H 3.987 0.001 2 628 58 58 PRO HD3 H 3.653 0.001 2 629 58 58 PRO C C 177.926 0.2 1 630 58 58 PRO CA C 61.779 0.2 1 631 58 58 PRO CB C 30.242 0.2 1 632 58 58 PRO CG C 26.414 0.2 1 633 58 58 PRO CD C 49.595 0.2 1 634 59 59 GLY H H 8.755 0.001 1 635 59 59 GLY HA2 H 3.601 0.001 2 636 59 59 GLY HA3 H 4.257 0.001 2 637 59 59 GLY C C 173.648 0.2 1 638 59 59 GLY CA C 43.61 0.2 1 639 59 59 GLY N N 112.253 0.2 1 640 60 60 MET H H 7.697 0.001 1 641 60 60 MET HA H 4.456 0.001 1 642 60 60 MET HB2 H 2.546 0.001 2 643 60 60 MET HB3 H 2.5 0.001 2 644 60 60 MET HG2 H 2.01 0.001 2 645 60 60 MET HG3 H 2.152 0.001 2 646 60 60 MET HE H 1.97 0.001 1 647 60 60 MET C C 173.7 0.2 1 648 60 60 MET CA C 53.472 0.2 1 649 60 60 MET CB C 30.512 0.2 1 650 60 60 MET CG C 33.231 0.2 1 651 60 60 MET CE C 15.369 0.2 1 652 60 60 MET N N 122.549 0.2 1 653 61 61 ASP HA H 4.644 0.001 1 654 61 61 ASP HB2 H 2.675 0.001 2 655 61 61 ASP HB3 H 2.828 0.001 2 656 61 61 ASP C C 176.922 0.2 1 657 61 61 ASP CA C 51.456 0.2 1 658 61 61 ASP CB C 38.947 0.2 1 659 62 62 GLY H H 8.883 0.001 1 660 62 62 GLY HA2 H 3.608 0.001 2 661 62 62 GLY HA3 H 4.103 0.001 2 662 62 62 GLY C C 174.989 0.2 1 663 62 62 GLY CA C 46.136 0.2 1 664 62 62 GLY N N 111.761 0.2 1 665 63 63 ILE H H 8.08 0.001 1 666 63 63 ILE HA H 3.718 0.001 1 667 63 63 ILE HB H 2.104 0.001 1 668 63 63 ILE HG12 H 1.417 0.001 2 669 63 63 ILE HG13 H 1.389 0.001 2 670 63 63 ILE HG2 H 0.787 0.001 1 671 63 63 ILE HD1 H 0.642 0.001 1 672 63 63 ILE C C 177.292 0.2 1 673 63 63 ILE CA C 60.028 0.2 1 674 63 63 ILE CB C 33.932 0.2 1 675 63 63 ILE CG1 C 25.332 0.2 1 676 63 63 ILE CG2 C 15.422 0.2 1 677 63 63 ILE CD1 C 8.398 0.2 1 678 63 63 ILE N N 121.023 0.2 1 679 64 64 GLU H H 7.436 0.001 1 680 64 64 GLU HA H 3.982 0.001 1 681 64 64 GLU HB2 H 2.053 0.001 2 682 64 64 GLU HG2 H 2.262 0.001 2 683 64 64 GLU C C 179.145 0.2 1 684 64 64 GLU CA C 56.429 0.2 1 685 64 64 GLU CB C 26.487 0.2 1 686 64 64 GLU CG C 33.954 0.2 1 687 64 64 GLU N N 121.454 0.2 1 688 65 65 ILE H H 8.122 0.001 1 689 65 65 ILE HA H 3.559 0.001 1 690 65 65 ILE HB H 2.052 0.001 1 691 65 65 ILE HG12 H 1.309 0.001 2 692 65 65 ILE HG13 H 1.573 0.001 2 693 65 65 ILE HG2 H 0.828 0.001 1 694 65 65 ILE HD1 H 0.697 0.001 1 695 65 65 ILE C C 177.488 0.2 1 696 65 65 ILE CA C 62.628 0.2 1 697 65 65 ILE CB C 34.102 0.2 1 698 65 65 ILE CG1 C 25.858 0.2 1 699 65 65 ILE CG2 C 15.278 0.2 1 700 65 65 ILE CD1 C 10.032 0.2 1 701 65 65 ILE N N 119.195 0.2 1 702 66 66 LEU H H 8.16 0.001 1 703 66 66 LEU HA H 3.832 0.001 1 704 66 66 LEU HB2 H 1.888 0.001 2 705 66 66 LEU HB3 H 1.525 0.001 2 706 66 66 LEU HG H 1.522 0.001 1 707 66 66 LEU HD1 H 0.762 0.001 1 708 66 66 LEU HD2 H 0.793 0.001 1 709 66 66 LEU C C 178.445 0.2 1 710 66 66 LEU CA C 56.921 0.2 1 711 66 66 LEU CB C 39.856 0.2 1 712 66 66 LEU CG C 25.341 0.2 1 713 66 66 LEU CD1 C 22.577 0.2 2 714 66 66 LEU CD2 C 24.396 0.2 2 715 66 66 LEU N N 122.501 0.2 1 716 67 67 LYS H H 8.229 0.001 1 717 67 67 LYS HA H 3.757 0.001 1 718 67 67 LYS HB2 H 1.785 0.001 2 719 67 67 LYS HB3 H 1.839 0.001 2 720 67 67 LYS HG2 H 1.266 0.001 2 721 67 67 LYS HG3 H 1.662 0.001 2 722 67 67 LYS HD2 H 1.592 0.001 2 723 67 67 LYS HD3 H 1.607 0.001 2 724 67 67 LYS HE2 H 2.849 0.001 2 725 67 67 LYS HE3 H 2.753 0.001 2 726 67 67 LYS C C 179.972 0.2 1 727 67 67 LYS CA C 58.346 0.2 1 728 67 67 LYS CB C 30.153 0.2 1 729 67 67 LYS CG C 23.969 0.2 1 730 67 67 LYS CD C 27.746 0.2 1 731 67 67 LYS CE C 40.208 0.2 1 732 67 67 LYS N N 117.855 0.2 1 733 68 68 ARG H H 8.237 0.001 1 734 68 68 ARG HA H 3.918 0.001 1 735 68 68 ARG HB2 H 1.876 0.001 2 736 68 68 ARG HB3 H 1.95 0.001 2 737 68 68 ARG HG2 H 1.7 0.001 2 738 68 68 ARG HD2 H 3.042 0.001 2 739 68 68 ARG C C 179.879 0.2 1 740 68 68 ARG CA C 57.226 0.2 1 741 68 68 ARG CB C 27.596 0.2 1 742 68 68 ARG CG C 27.182 0.2 1 743 68 68 ARG CD C 41.505 0.2 1 744 68 68 ARG N N 118.541 0.2 1 745 69 69 MET H H 8.854 0.001 1 746 69 69 MET HA H 3.743 0.001 1 747 69 69 MET HB2 H 2.263 0.001 2 748 69 69 MET HB3 H 1.805 0.001 2 749 69 69 MET HG2 H 2.018 0.001 2 750 69 69 MET HG3 H 3.043 0.001 2 751 69 69 MET HE H 1.74 0.001 1 752 69 69 MET C C 176.676 0.2 1 753 69 69 MET CA C 59.047 0.2 1 754 69 69 MET CB C 29.69 0.2 1 755 69 69 MET CG C 32.843 0.2 1 756 69 69 MET CE C 15.752 0.2 1 757 69 69 MET N N 120.946 0.2 1 758 70 70 LYS H H 7.551 0.001 1 759 70 70 LYS HA H 4.067 0.001 1 760 70 70 LYS HB2 H 1.827 0.001 2 761 70 70 LYS HB3 H 1.592 0.001 2 762 70 70 LYS HG2 H 1.357 0.001 2 763 70 70 LYS HG3 H 1.54 0.001 2 764 70 70 LYS HD2 H 1.819 0.001 2 765 70 70 LYS HD3 H 1.699 0.001 2 766 70 70 LYS HE2 H 3.04 0.001 2 767 70 70 LYS HE3 H 2.879 0.001 2 768 70 70 LYS C C 178.076 0.2 1 769 70 70 LYS CA C 55.176 0.2 1 770 70 70 LYS CB C 30.194 0.2 1 771 70 70 LYS CG C 22.681 0.2 1 772 70 70 LYS CD C 27.638 0.2 1 773 70 70 LYS CE C 40.226 0.2 1 774 70 70 LYS N N 116.813 0.2 1 775 71 71 VAL H H 7.163 0.001 1 776 71 71 VAL HA H 3.674 0.001 1 777 71 71 VAL HB H 2.097 0.001 1 778 71 71 VAL HG1 H 1.007 0.001 1 779 71 71 VAL HG2 H 0.864 0.001 1 780 71 71 VAL C C 178.108 0.2 1 781 71 71 VAL CA C 63.219 0.2 1 782 71 71 VAL CB C 30.159 0.2 1 783 71 71 VAL CG1 C 19.974 0.2 2 784 71 71 VAL CG2 C 18.957 0.2 2 785 71 71 VAL N N 118.022 0.2 1 786 72 72 ILE H H 7.237 0.001 1 787 72 72 ILE HA H 3.552 0.001 1 788 72 72 ILE HB H 1.711 0.001 1 789 72 72 ILE HG12 H 0.956 0.001 2 790 72 72 ILE HG13 H 1.672 0.001 2 791 72 72 ILE HG2 H 0.78 0.001 1 792 72 72 ILE HD1 H 0.844 0.001 1 793 72 72 ILE C C 176.481 0.2 1 794 72 72 ILE CA C 62.683 0.2 1 795 72 72 ILE CB C 36.481 0.2 1 796 72 72 ILE CG1 C 26.43 0.2 1 797 72 72 ILE CG2 C 12.777 0.2 1 798 72 72 ILE CD1 C 15.275 0.2 1 799 72 72 ILE N N 121.687 0.2 1 800 73 73 ASP H H 8.035 0.001 1 801 73 73 ASP HA H 4.548 0.001 1 802 73 73 ASP HB2 H 2.273 0.001 2 803 73 73 ASP HB3 H 2.62 0.001 2 804 73 73 ASP C C 175.347 0.2 1 805 73 73 ASP CA C 51.501 0.2 1 806 73 73 ASP CB C 40.21 0.2 1 807 73 73 ASP N N 117.379 0.2 1 808 74 74 GLU H H 8.719 0.001 1 809 74 74 GLU HA H 4.34 0.001 1 810 74 74 GLU HB2 H 2.483 0.001 2 811 74 74 GLU HB3 H 2.04 0.001 2 812 74 74 GLU HG2 H 2.112 0.001 2 813 74 74 GLU HG3 H 2.262 0.001 2 814 74 74 GLU C C 177.193 0.2 1 815 74 74 GLU CA C 57.155 0.2 1 816 74 74 GLU CB C 27.52 0.2 1 817 74 74 GLU CG C 32.739 0.2 1 818 74 74 GLU N N 125.506 0.2 1 819 75 75 ASN H H 8.355 0.001 1 820 75 75 ASN HA H 4.778 0.001 1 821 75 75 ASN HB2 H 2.892 0.001 2 822 75 75 ASN HB3 H 2.722 0.001 2 823 75 75 ASN HD21 H 7.043 0.001 2 824 75 75 ASN HD22 H 7.88 0.001 2 825 75 75 ASN C C 175.442 0.2 1 826 75 75 ASN CA C 51.409 0.2 1 827 75 75 ASN CB C 37.649 0.2 1 828 75 75 ASN N N 116.808 0.2 1 829 75 75 ASN ND2 N 116.012 0.2 1 830 76 76 ILE H H 7.429 0.001 1 831 76 76 ILE HA H 3.896 0.001 1 832 76 76 ILE HB H 1.805 0.001 1 833 76 76 ILE HG12 H 1.434 0.001 2 834 76 76 ILE HG13 H 0.967 0.001 2 835 76 76 ILE HG2 H 0.685 0.001 1 836 76 76 ILE HD1 H 0.774 0.001 1 837 76 76 ILE C C 174.162 0.2 1 838 76 76 ILE CA C 60.36 0.2 1 839 76 76 ILE CB C 36.668 0.2 1 840 76 76 ILE CG1 C 26.612 0.2 1 841 76 76 ILE CG2 C 13.965 0.2 1 842 76 76 ILE CD1 C 13.964 0.2 1 843 76 76 ILE N N 123.925 0.2 1 844 77 77 ARG H H 7.569 0.001 1 845 77 77 ARG HA H 4.485 0.001 1 846 77 77 ARG HB2 H 2.057 0.001 2 847 77 77 ARG HB3 H 1.426 0.001 2 848 77 77 ARG HG2 H 1.678 0.001 2 849 77 77 ARG HG3 H 1.911 0.001 2 850 77 77 ARG HD2 H 3.097 0.001 2 851 77 77 ARG HD3 H 3.226 0.001 2 852 77 77 ARG C C 174.893 0.2 1 853 77 77 ARG CA C 52.704 0.2 1 854 77 77 ARG CB C 30.191 0.2 1 855 77 77 ARG CG C 25.2 0.2 1 856 77 77 ARG CD C 41.843 0.2 1 857 77 77 ARG N N 127.579 0.2 1 858 78 78 VAL H H 8.722 0.001 1 859 78 78 VAL HA H 4.898 0.001 1 860 78 78 VAL HB H 1.655 0.001 1 861 78 78 VAL HG2 H 0.691 0.001 1 862 78 78 VAL C C 174.51 0.2 1 863 78 78 VAL CA C 58.578 0.2 1 864 78 78 VAL CB C 33.925 0.2 1 865 78 78 VAL CG1 C 19.038 0.2 2 866 78 78 VAL CG2 C 19.928 0.2 2 867 78 78 VAL N N 123.047 0.2 1 868 79 79 ILE H H 9.158 0.001 1 869 79 79 ILE HA H 4.171 0.001 1 870 79 79 ILE HB H 1.445 0.001 1 871 79 79 ILE HG12 H 1.409 0.001 2 872 79 79 ILE HG2 H 0.435 0.001 1 873 79 79 ILE HD1 H 0.573 0.001 1 874 79 79 ILE C C 175.123 0.2 1 875 79 79 ILE CA C 58.732 0.2 1 876 79 79 ILE CB C 38.845 0.2 1 877 79 79 ILE CG1 C 26.458 0.2 1 878 79 79 ILE CG2 C 14.019 0.2 1 879 79 79 ILE CD1 C 11.736 0.2 1 880 79 79 ILE N N 128.217 0.2 1 881 80 80 ILE H H 7.678 0.001 1 882 80 80 ILE HA H 5.169 0.001 1 883 80 80 ILE HB H 1.95 0.001 1 884 80 80 ILE HG12 H 1.591 0.001 2 885 80 80 ILE HG13 H 1.096 0.001 2 886 80 80 ILE HG2 H 0.924 0.001 1 887 80 80 ILE HD1 H 0.783 0.001 1 888 80 80 ILE C C 174.738 0.2 1 889 80 80 ILE CA C 57.1 0.2 1 890 80 80 ILE CB C 37.729 0.2 1 891 80 80 ILE CG1 C 23.894 0.2 1 892 80 80 ILE CG2 C 17.685 0.2 1 893 80 80 ILE CD1 C 12.481 0.2 1 894 80 80 ILE N N 120.789 0.2 1 895 81 81 MET H H 8.739 0.001 1 896 81 81 MET HA H 5.803 0.001 1 897 81 81 MET HB2 H 1.895 0.001 2 898 81 81 MET HB3 H 2.211 0.001 2 899 81 81 MET HG2 H 2.239 0.001 2 900 81 81 MET HG3 H 2.375 0.001 2 901 81 81 MET HE H 1.912 0.001 1 902 81 81 MET C C 175.135 0.2 1 903 81 81 MET CA C 51.886 0.2 1 904 81 81 MET CB C 33.964 0.2 1 905 81 81 MET CG C 30.158 0.2 1 906 81 81 MET CE C 14.898 0.2 1 907 81 81 MET N N 121.742 0.2 1 908 82 82 THR H H 8.482 0.001 1 909 82 82 THR HA H 4.94 0.001 1 910 82 82 THR HB H 4.247 0.001 1 911 82 82 THR HG2 H 1.022 0.001 1 912 82 82 THR C C 172.98 0.2 1 913 82 82 THR CA C 57.768 0.2 1 914 82 82 THR CB C 68.846 0.2 1 915 82 82 THR CG2 C 18.94 0.2 1 916 82 82 THR N N 114.532 0.2 1 917 83 83 ALA H H 8.77 0.001 1 918 83 83 ALA HA H 4.651 0.001 1 919 83 83 ALA HB H 1.391 0.001 1 920 83 83 ALA C C 177.561 0.2 1 921 83 83 ALA CA C 49.632 0.2 1 922 83 83 ALA CB C 17.992 0.2 1 923 83 83 ALA N N 125.172 0.2 1 924 84 84 TYR H H 8.615 0.001 1 925 84 84 TYR HA H 4.197 0.001 1 926 84 84 TYR HB2 H 3.108 0.001 2 927 84 84 TYR HB3 H 2.971 0.001 2 928 84 84 TYR C C 176.803 0.2 1 929 84 84 TYR CA C 57.244 0.2 1 930 84 84 TYR CB C 35.76 0.2 1 931 84 84 TYR N N 121.849 0.2 1 932 85 85 GLY H H 8.479 0.001 1 933 85 85 GLY HA2 H 3.532 0.001 2 934 85 85 GLY HA3 H 3.887 0.001 2 935 85 85 GLY C C 174.148 0.2 1 936 85 85 GLY CA C 43.145 0.2 1 937 85 85 GLY N N 112.471 0.2 1 938 86 86 GLU H H 7.885 0.001 1 939 86 86 GLU HA H 4.403 0.001 1 940 86 86 GLU HB2 H 2.017 0.001 2 941 86 86 GLU HG2 H 2.201 0.001 2 942 86 86 GLU HG3 H 1.993 0.001 2 943 86 86 GLU C C 176.616 0.2 1 944 86 86 GLU CA C 53.95 0.2 1 945 86 86 GLU CB C 26.561 0.2 1 946 86 86 GLU CG C 33.915 0.2 1 947 86 86 GLU N N 121.813 0.2 1 948 87 87 LEU H H 8.403 0.001 1 949 87 87 LEU HA H 4.153 0.001 1 950 87 87 LEU HB2 H 1.562 0.001 2 951 87 87 LEU HB3 H 1.642 0.001 2 952 87 87 LEU HG H 1.535 0.001 1 953 87 87 LEU HD1 H 0.823 0.001 1 954 87 87 LEU HD2 H 0.74 0.001 1 955 87 87 LEU C C 178.478 0.2 1 956 87 87 LEU CA C 54.204 0.2 1 957 87 87 LEU CB C 39.411 0.2 1 958 87 87 LEU CG C 24.824 0.2 1 959 87 87 LEU CD1 C 23.272 0.2 2 960 87 87 LEU CD2 C 20.945 0.2 2 961 87 87 LEU N N 123.33 0.2 1 962 88 88 ASP H H 8.503 0.001 1 963 88 88 ASP HA H 4.312 0.001 1 964 88 88 ASP HB2 H 2.696 0.001 2 965 88 88 ASP HB3 H 2.623 0.001 2 966 88 88 ASP C C 177.454 0.2 1 967 88 88 ASP CA C 54.857 0.2 1 968 88 88 ASP CB C 37.706 0.2 1 969 88 88 ASP N N 119.824 0.2 1 970 89 89 MET H H 8.282 0.001 1 971 89 89 MET HA H 4.387 0.001 1 972 89 89 MET HB2 H 2.367 0.001 2 973 89 89 MET HB3 H 2.567 0.001 2 974 89 89 MET HG2 H 2.019 0.001 2 975 89 89 MET HG3 H 2.202 0.001 2 976 89 89 MET C C 178.064 0.2 1 977 89 89 MET CA C 55.132 0.2 1 978 89 89 MET CB C 30.168 0.2 1 979 89 89 MET N N 117.871 0.2 1 980 90 90 ILE H H 7.939 0.001 1 981 90 90 ILE HA H 3.32 0.001 1 982 90 90 ILE HB H 1.657 0.001 1 983 90 90 ILE HG12 H 0.259 0.001 2 984 90 90 ILE HG2 H 0.307 0.001 1 985 90 90 ILE HD1 H 0.443 0.001 1 986 90 90 ILE C C 178.013 0.2 1 987 90 90 ILE CA C 63.258 0.2 1 988 90 90 ILE CB C 35.313 0.2 1 989 90 90 ILE CG1 C 26.496 0.2 1 990 90 90 ILE CG2 C 10.582 0.2 1 991 90 90 ILE CD1 C 15.175 0.2 1 992 90 90 ILE N N 123.149 0.2 1 993 91 91 GLN H H 8.484 0.001 1 994 91 91 GLN HA H 3.938 0.001 1 995 91 91 GLN HB2 H 2.003 0.001 2 996 91 91 GLN HB3 H 2.069 0.001 2 997 91 91 GLN HG2 H 2.352 0.001 2 998 91 91 GLN C C 178.476 0.2 1 999 91 91 GLN CA C 57.021 0.2 1 1000 91 91 GLN CB C 25.34 0.2 1 1001 91 91 GLN CG C 31.462 0.2 1 1002 91 91 GLN N N 121.536 0.2 1 1003 92 92 GLU H H 8.822 0.001 1 1004 92 92 GLU HA H 3.962 0.001 1 1005 92 92 GLU HB2 H 1.904 0.001 2 1006 92 92 GLU HG2 H 2.257 0.001 2 1007 92 92 GLU HG3 H 2.346 0.001 2 1008 92 92 GLU C C 179.073 0.2 1 1009 92 92 GLU CA C 57.184 0.2 1 1010 92 92 GLU CB C 27.563 0.2 1 1011 92 92 GLU CG C 33.867 0.2 1 1012 92 92 GLU N N 120.9 0.2 1 1013 93 93 SER H H 7.96 0.001 1 1014 93 93 SER HA H 3.916 0.001 1 1015 93 93 SER HB2 H 3.586 0.001 2 1016 93 93 SER HB3 H 3.754 0.001 2 1017 93 93 SER C C 176.337 0.2 1 1018 93 93 SER CA C 60.203 0.2 1 1019 93 93 SER CB C 66.394 0.2 1 1020 93 93 SER N N 114.311 0.2 1 1021 94 94 LYS H H 7.998 0.001 1 1022 94 94 LYS HA H 4.149 0.001 1 1023 94 94 LYS HB2 H 1.929 0.001 2 1024 94 94 LYS HG2 H 1.322 0.001 2 1025 94 94 LYS HG3 H 1.534 0.001 2 1026 94 94 LYS HD2 H 1.594 0.001 2 1027 94 94 LYS HE2 H 2.888 0.001 2 1028 94 94 LYS C C 180.847 0.2 1 1029 94 94 LYS CA C 57.434 0.2 1 1030 94 94 LYS CB C 29.454 0.2 1 1031 94 94 LYS CG C 22.714 0.2 1 1032 94 94 LYS CD C 26.433 0.2 1 1033 94 94 LYS CE C 40.202 0.2 1 1034 94 94 LYS N N 125.414 0.2 1 1035 95 95 GLU H H 8.06 0.001 1 1036 95 95 GLU HA H 4.022 0.001 1 1037 95 95 GLU HB2 H 2.111 0.001 2 1038 95 95 GLU HG2 H 2.397 0.001 2 1039 95 95 GLU HG3 H 2.26 0.001 2 1040 95 95 GLU C C 178.356 0.2 1 1041 95 95 GLU CA C 56.255 0.2 1 1042 95 95 GLU CB C 26.46 0.2 1 1043 95 95 GLU CG C 33.977 0.2 1 1044 95 95 GLU N N 122.054 0.2 1 1045 96 96 LEU H H 7.374 0.001 1 1046 96 96 LEU HA H 4.243 0.001 1 1047 96 96 LEU HB2 H 1.535 0.001 2 1048 96 96 LEU HB3 H 1.785 0.001 2 1049 96 96 LEU HD1 H 0.833 0.001 1 1050 96 96 LEU HD2 H 0.828 0.001 1 1051 96 96 LEU C C 176.592 0.2 1 1052 96 96 LEU CA C 52.666 0.2 1 1053 96 96 LEU CB C 40.284 0.2 1 1054 96 96 LEU CD1 C 25.2 0.2 2 1055 96 96 LEU CD2 C 21.448 0.2 2 1056 96 96 LEU N N 118.205 0.2 1 1057 97 97 GLY H H 7.633 0.001 1 1058 97 97 GLY HA2 H 3.674 0.001 2 1059 97 97 GLY HA3 H 4.349 0.001 2 1060 97 97 GLY C C 175.776 0.2 1 1061 97 97 GLY CA C 43.038 0.2 1 1062 97 97 GLY N N 105.12 0.2 1 1063 98 98 ALA H H 8.319 0.001 1 1064 98 98 ALA HA H 4.275 0.001 1 1065 98 98 ALA HB H 1.058 0.001 1 1066 98 98 ALA C C 177.589 0.2 1 1067 98 98 ALA CA C 50.834 0.2 1 1068 98 98 ALA CB C 16.257 0.2 1 1069 98 98 ALA N N 124.626 0.2 1 1070 99 99 LEU H H 8.919 0.001 1 1071 99 99 LEU HA H 3.89 0.001 1 1072 99 99 LEU HB2 H 1.161 0.001 2 1073 99 99 LEU HB3 H 0.929 0.001 2 1074 99 99 LEU HG H 1.486 0.001 1 1075 99 99 LEU HD1 H 0.415 0.001 1 1076 99 99 LEU HD2 H 0.572 0.001 1 1077 99 99 LEU C C 177.485 0.2 1 1078 99 99 LEU CA C 55.501 0.2 1 1079 99 99 LEU CB C 41.156 0.2 1 1080 99 99 LEU CG C 25.22 0.2 1 1081 99 99 LEU CD1 C 22.706 0.2 2 1082 99 99 LEU CD2 C 20.267 0.2 2 1083 99 99 LEU N N 123.091 0.2 1 1084 100 100 THR H H 7.186 0.001 1 1085 100 100 THR HA H 4.847 0.001 1 1086 100 100 THR HB H 4.454 0.001 1 1087 100 100 THR C C 170.73 0.2 1 1088 100 100 THR CA C 57.519 0.2 1 1089 100 100 THR CB C 64.898 0.2 1 1090 100 100 THR N N 106.223 0.2 1 1091 101 101 HIS H H 8.163 0.001 1 1092 101 101 HIS HA H 5.721 0.001 1 1093 101 101 HIS HB2 H 2.648 0.001 2 1094 101 101 HIS HB3 H 2.716 0.001 2 1095 101 101 HIS C C 172.491 0.2 1 1096 101 101 HIS CA C 51.804 0.2 1 1097 101 101 HIS CB C 32.774 0.2 1 1098 102 102 PHE H H 8.677 0.001 1 1099 102 102 PHE HA H 4.648 0.001 1 1100 102 102 PHE HB2 H 2.911 0.001 2 1101 102 102 PHE HB3 H 2.15 0.001 2 1102 102 102 PHE HD1 H 7.009 0.001 3 1103 102 102 PHE HE1 H 6.504 0.001 3 1104 102 102 PHE C C 174.144 0.2 1 1105 102 102 PHE CA C 53.829 0.2 1 1106 102 102 PHE CB C 40.165 0.2 1 1107 102 102 PHE N N 120.204 0.2 1 1108 103 103 ALA H H 8.524 0.001 1 1109 103 103 ALA HA H 4.937 0.001 1 1110 103 103 ALA HB H 1.242 0.001 1 1111 103 103 ALA C C 176.9 0.2 1 1112 103 103 ALA CA C 48.315 0.2 1 1113 103 103 ALA CB C 17.804 0.2 1 1114 103 103 ALA N N 125.588 0.2 1 1115 104 104 LYS H H 8.488 0.001 1 1116 104 104 LYS HA H 4.211 0.001 1 1117 104 104 LYS HB2 H 1.791 0.001 2 1118 104 104 LYS HG2 H 1.371 0.001 2 1119 104 104 LYS HG3 H 1.084 0.001 2 1120 104 104 LYS HD2 H 1.442 0.001 2 1121 104 104 LYS HD3 H 1.51 0.001 2 1122 104 104 LYS HE2 H 2.965 0.001 2 1123 104 104 LYS HE3 H 2.867 0.001 2 1124 104 104 LYS C C 175.49 0.2 1 1125 104 104 LYS CA C 52.099 0.2 1 1126 104 104 LYS CB C 30.77 0.2 1 1127 104 104 LYS N N 120.851 0.2 1 1128 105 105 PRO HA H 4.291 0.001 1 1129 105 105 PRO HB2 H 2.208 0.001 2 1130 105 105 PRO HB3 H 1.944 0.001 2 1131 105 105 PRO HG2 H 1.864 0.001 2 1132 105 105 PRO HG3 H 1.933 0.001 2 1133 105 105 PRO HD2 H 3.629 0.001 2 1134 105 105 PRO HD3 H 2.428 0.001 2 1135 105 105 PRO C C 175.549 0.2 1 1136 105 105 PRO CA C 60.017 0.2 1 1137 105 105 PRO CB C 31.459 0.2 1 1138 105 105 PRO CG C 22.701 0.2 1 1139 105 105 PRO CD C 47.669 0.2 1 1140 106 106 PHE H H 7.625 0.001 1 1141 106 106 PHE HA H 5.084 0.001 1 1142 106 106 PHE HB2 H 3.119 0.001 2 1143 106 106 PHE HB3 H 3.164 0.001 2 1144 106 106 PHE HD1 H 7.211 0.001 3 1145 106 106 PHE HE1 H 6.982 0.001 3 1146 106 106 PHE C C 175.306 0.2 1 1147 106 106 PHE CA C 51.911 0.2 1 1148 106 106 PHE CB C 38.464 0.2 1 1149 106 106 PHE N N 119.615 0.2 1 1150 107 107 ASP H H 9.242 0.001 1 1151 107 107 ASP HA H 4.861 0.001 1 1152 107 107 ASP HB2 H 2.89 0.001 2 1153 107 107 ASP HB3 H 2.615 0.001 2 1154 107 107 ASP C C 176.987 0.2 1 1155 107 107 ASP CA C 50.987 0.2 1 1156 107 107 ASP CB C 40.145 0.2 1 1157 107 107 ASP N N 123.206 0.2 1 1158 108 108 ILE H H 8.794 0.001 1 1159 108 108 ILE HA H 3.726 0.001 1 1160 108 108 ILE HB H 1.891 0.001 1 1161 108 108 ILE HG12 H 1.383 0.001 2 1162 108 108 ILE HG2 H 0.851 0.001 1 1163 108 108 ILE HD1 H 0.778 0.001 1 1164 108 108 ILE C C 176.199 0.2 1 1165 108 108 ILE CA C 60.518 0.2 1 1166 108 108 ILE CB C 35.316 0.2 1 1167 108 108 ILE CG1 C 26.519 0.2 1 1168 108 108 ILE CG2 C 16.497 0.2 1 1169 108 108 ILE CD1 C 11.008 0.2 1 1170 108 108 ILE N N 127.251 0.2 1 1171 109 109 ASP H H 8.032 0.001 1 1172 109 109 ASP HA H 4.247 0.001 1 1173 109 109 ASP HB2 H 2.694 0.001 2 1174 109 109 ASP HB3 H 2.631 0.001 2 1175 109 109 ASP C C 178.276 0.2 1 1176 109 109 ASP CA C 55.128 0.2 1 1177 109 109 ASP CB C 37.713 0.2 1 1178 109 109 ASP N N 121.551 0.2 1 1179 110 110 GLU H H 7.738 0.001 1 1180 110 110 GLU HA H 4.036 0.001 1 1181 110 110 GLU HB2 H 2.212 0.001 2 1182 110 110 GLU HG2 H 2.414 0.001 2 1183 110 110 GLU HG3 H 2.251 0.001 2 1184 110 110 GLU C C 179.896 0.2 1 1185 110 110 GLU CA C 57.514 0.2 1 1186 110 110 GLU CB C 27.71 0.2 1 1187 110 110 GLU CG C 34.54 0.2 1 1188 110 110 GLU N N 120.647 0.2 1 1189 111 111 ILE H H 7.562 0.001 1 1190 111 111 ILE HA H 3.296 0.001 1 1191 111 111 ILE HB H 1.167 0.001 1 1192 111 111 ILE HG12 H 0.291 0.001 2 1193 111 111 ILE HG13 H 0.223 0.001 2 1194 111 111 ILE HG2 H 0.45 0.001 1 1195 111 111 ILE HD1 H -0.377 0.001 1 1196 111 111 ILE C C 177.037 0.2 1 1197 111 111 ILE CA C 61.641 0.2 1 1198 111 111 ILE CB C 35.119 0.2 1 1199 111 111 ILE CG1 C 26.296 0.2 1 1200 111 111 ILE CG2 C 15.239 0.2 1 1201 111 111 ILE CD1 C 9.03 0.2 1 1202 111 111 ILE N N 120.405 0.2 1 1203 112 112 ARG H H 8.24 0.001 1 1204 112 112 ARG HA H 3.855 0.001 1 1205 112 112 ARG HB2 H 1.996 0.001 2 1206 112 112 ARG HB3 H 1.493 0.001 2 1207 112 112 ARG HG2 H 1.643 0.001 2 1208 112 112 ARG HG3 H 1.33 0.001 2 1209 112 112 ARG HD2 H 3.198 0.001 2 1210 112 112 ARG HD3 H 3.07 0.001 2 1211 112 112 ARG C C 177.963 0.2 1 1212 112 112 ARG CA C 58.047 0.2 1 1213 112 112 ARG CB C 27.783 0.2 1 1214 112 112 ARG CG C 25.213 0.2 1 1215 112 112 ARG CD C 41.215 0.2 1 1216 112 112 ARG N N 122.217 0.2 1 1217 113 113 ASP H H 7.998 0.001 1 1218 113 113 ASP HA H 4.295 0.001 1 1219 113 113 ASP HB2 H 2.713 0.001 2 1220 113 113 ASP HB3 H 2.559 0.001 2 1221 113 113 ASP C C 178.621 0.2 1 1222 113 113 ASP CA C 55.172 0.2 1 1223 113 113 ASP CB C 37.757 0.2 1 1224 113 113 ASP N N 118.326 0.2 1 1225 114 114 ALA H H 7.992 0.001 1 1226 114 114 ALA HA H 4.093 0.001 1 1227 114 114 ALA HB H 1.663 0.001 1 1228 114 114 ALA C C 179.45 0.2 1 1229 114 114 ALA CA C 53.008 0.2 1 1230 114 114 ALA CB C 16.496 0.2 1 1231 114 114 ALA N N 123.179 0.2 1 1232 115 115 VAL H H 8.282 0.001 1 1233 115 115 VAL HA H 3.335 0.001 1 1234 115 115 VAL HB H 2.016 0.001 1 1235 115 115 VAL HG1 H 0.769 0.001 1 1236 115 115 VAL HG2 H 0.221 0.001 1 1237 115 115 VAL C C 176.828 0.2 1 1238 115 115 VAL CA C 65.87 0.2 1 1239 115 115 VAL CB C 28.544 0.2 1 1240 115 115 VAL CG1 C 18.978 0.2 2 1241 115 115 VAL CG2 C 21.523 0.2 2 1242 115 115 VAL N N 118.643 0.2 1 1243 116 116 LYS H H 7.844 0.001 1 1244 116 116 LYS HA H 3.976 0.001 1 1245 116 116 LYS HB2 H 1.707 0.001 2 1246 116 116 LYS HG2 H 1.88 0.001 2 1247 116 116 LYS HG3 H 1.679 0.001 2 1248 116 116 LYS HD2 H 1.371 0.001 2 1249 116 116 LYS HD3 H 1.445 0.001 2 1250 116 116 LYS HE2 H 2.987 0.001 2 1251 116 116 LYS HE3 H 2.942 0.001 2 1252 116 116 LYS C C 178.374 0.2 1 1253 116 116 LYS CA C 57.655 0.2 1 1254 116 116 LYS CB C 30.233 0.2 1 1255 116 116 LYS CG C 23.3 0.2 1 1256 116 116 LYS CD C 27.677 0.2 1 1257 116 116 LYS CE C 40.187 0.2 1 1258 116 116 LYS N N 117.122 0.2 1 1259 117 117 LYS H H 7.347 0.001 1 1260 117 117 LYS HA H 3.924 0.001 1 1261 117 117 LYS HB2 H 1.625 0.001 2 1262 117 117 LYS HG2 H 0.841 0.001 2 1263 117 117 LYS HG3 H 1.256 0.001 2 1264 117 117 LYS HD2 H 1.382 0.001 2 1265 117 117 LYS HD3 H 1.225 0.001 2 1266 117 117 LYS HE2 H 2.731 0.001 2 1267 117 117 LYS HE3 H 2.692 0.001 2 1268 117 117 LYS C C 178.541 0.2 1 1269 117 117 LYS CA C 56.451 0.2 1 1270 117 117 LYS CB C 30.307 0.2 1 1271 117 117 LYS CG C 22.736 0.2 1 1272 117 117 LYS CD C 27.039 0.2 1 1273 117 117 LYS CE C 40.165 0.2 1 1274 117 117 LYS N N 117.971 0.2 1 1275 118 118 TYR H H 7.865 0.001 1 1276 118 118 TYR HA H 4.475 0.001 1 1277 118 118 TYR HB2 H 2.986 0.001 2 1278 118 118 TYR HB3 H 2.518 0.001 2 1279 118 118 TYR HD1 H 7.11 0.001 3 1280 118 118 TYR HE1 H 6.746 0.001 3 1281 118 118 TYR C C 175.663 0.2 1 1282 118 118 TYR CA C 57.503 0.2 1 1283 118 118 TYR CB C 36.568 0.2 1 1284 118 118 TYR N N 117.115 0.2 1 1285 119 119 LEU H H 8.5 0.001 1 1286 119 119 LEU HA H 4.648 0.001 1 1287 119 119 LEU HB2 H 1.938 0.001 2 1288 119 119 LEU HB3 H 1.034 0.001 2 1289 119 119 LEU HG H 1.588 0.001 1 1290 119 119 LEU HD1 H 0.715 0.001 1 1291 119 119 LEU HD2 H 0.64 0.001 1 1292 119 119 LEU C C 171.33 0.2 1 1293 119 119 LEU CA C 49.964 0.2 1 1294 119 119 LEU CB C 41.007 0.2 1 1295 119 119 LEU CD1 C 23.014 0.2 2 1296 119 119 LEU CD2 C 24.307 0.2 2 1297 119 119 LEU N N 122.233 0.2 1 1298 120 120 PRO HA H 4.483 0.001 1 1299 120 120 PRO HB2 H 2.258 0.001 2 1300 120 120 PRO HB3 H 1.798 0.001 2 1301 120 120 PRO HG2 H 1.971 0.001 2 1302 120 120 PRO HD2 H 3.623 0.001 2 1303 120 120 PRO HD3 H 3.429 0.001 2 1304 120 120 PRO C C 176.989 0.2 1 1305 120 120 PRO CA C 61.273 0.2 1 1306 120 120 PRO CB C 29.559 0.2 1 1307 120 120 PRO CG C 25.152 0.2 1 1308 120 120 PRO CD C 48.293 0.2 1 1309 121 121 LEU H H 8.25 0.001 1 1310 121 121 LEU HA H 4.278 0.001 1 1311 121 121 LEU HB2 H 1.403 0.001 2 1312 121 121 LEU HB3 H 1.51 0.001 2 1313 121 121 LEU HG H 1.416 0.001 1 1314 121 121 LEU HD1 H 0.52 0.001 1 1315 121 121 LEU HD2 H 0.484 0.001 1 1316 121 121 LEU C C 178.152 0.2 1 1317 121 121 LEU CA C 52.63 0.2 1 1318 121 121 LEU CB C 40.226 0.2 1 1319 121 121 LEU CG C 25.17 0.2 1 1320 121 121 LEU CD1 C 22.689 0.2 2 1321 121 121 LEU CD2 C 21.866 0.2 2 1322 121 121 LEU N N 124.326 0.2 1 1323 122 122 LYS H H 8.614 0.001 1 1324 122 122 LYS HA H 4.201 0.001 1 1325 122 122 LYS HB2 H 1.785 0.001 2 1326 122 122 LYS HG2 H 1.422 0.001 2 1327 122 122 LYS HG3 H 1.386 0.001 2 1328 122 122 LYS HD2 H 1.651 0.001 2 1329 122 122 LYS HE2 H 2.952 0.001 2 1330 122 122 LYS C C 177.17 0.2 1 1331 122 122 LYS CA C 55.134 0.2 1 1332 122 122 LYS CB C 30.22 0.2 1 1333 122 122 LYS CG C 22.716 0.2 1 1334 122 122 LYS CD C 26.468 0.2 1 1335 122 122 LYS CE C 40.201 0.2 1 1336 122 122 LYS N N 124.695 0.2 1 1337 123 123 SER H H 8.579 0.001 1 1338 123 123 SER HA H 3.832 0.001 1 1339 123 123 SER HB2 H 4.295 0.001 2 1340 123 123 SER C C 174.995 0.2 1 1341 123 123 SER CA C 56.984 0.2 1 1342 123 123 SER CB C 61.312 0.2 1 1343 123 123 SER N N 116.734 0.2 1 1344 124 124 ASN H H 8.127 0.001 1 1345 124 124 ASN HA H 4.289 0.001 1 1346 124 124 ASN HB2 H 2.539 0.001 2 1347 124 124 ASN HB3 H 2.856 0.001 2 1348 124 124 ASN C C 177.573 0.2 1 1349 124 124 ASN CA C 53.908 0.2 1 1350 124 124 ASN CB C 40.201 0.2 1 1351 124 124 ASN N N 124.028 0.2 1 1352 125 125 LEU H H 8.26 0.001 1 1353 125 125 LEU HA H 4.279 0.001 1 1354 125 125 LEU HB2 H 1.529 0.001 2 1355 125 125 LEU HB3 H 1.581 0.001 2 1356 125 125 LEU HG H 1.553 0.001 1 1357 125 125 LEU HD1 H 0.883 0.001 1 1358 125 125 LEU HD2 H 0.804 0.001 1 1359 125 125 LEU C C 176.276 0.2 1 1360 125 125 LEU CA C 53.845 0.2 1 1361 125 125 LEU CB C 40.154 0.2 1 1362 125 125 LEU CG C 25.193 0.2 1 1363 125 125 LEU CD1 C 22.725 0.2 2 1364 125 125 LEU N N 121.354 0.2 1 1365 126 126 GLU H H 8.152 0.001 1 1366 126 126 GLU HA H 4.107 0.001 1 1367 126 126 GLU HB2 H 1.841 0.001 2 1368 126 126 GLU HG2 H 2.132 0.001 2 1369 126 126 GLU HG3 H 2.091 0.001 2 1370 126 126 GLU C C 175.198 0.2 1 1371 126 126 GLU CA C 55.132 0.2 1 1372 126 126 GLU CB C 27.749 0.2 1 1373 126 126 GLU CG C 33.981 0.2 1 1374 126 126 GLU N N 121.004 0.2 1 1375 127 127 HIS H H 8.147 0.001 1 1376 127 127 HIS HA H 4.514 0.001 1 1377 127 127 HIS HB2 H 2.948 0.001 2 1378 127 127 HIS HB3 H 2.991 0.001 2 1379 127 127 HIS CA C 54.343 0.2 1 1380 127 127 HIS CB C 27.891 0.2 1 1381 127 127 HIS N N 120.21 0.2 1 1382 131 131 HIS HA H 4.549 0.001 1 1383 131 131 HIS HB2 H 3.002 0.001 2 1384 131 131 HIS HB3 H 3.07 0.001 2 1385 131 131 HIS C C 174.106 0.2 1 1386 131 131 HIS CA C 53.91 0.2 1 1387 131 131 HIS CB C 28.322 0.2 1 1388 132 132 HIS H H 8.024 0.001 1 1389 132 132 HIS HA H 4.755 0.001 1 1390 132 132 HIS C C 179.361 0.2 1 1391 132 132 HIS N N 126.132 0.2 1 stop_ save_