data_18346 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the protein NP_390037.1 from Bacillus subtilis. ; _BMRB_accession_number 18346 _BMRB_flat_file_name bmr18346.str _Entry_type original _Submission_date 2012-03-22 _Accession_date 2012-03-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . 5 JCSG JCSG . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 776 "13C chemical shifts" 432 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-30 original author . stop_ _Original_release_date 2012-04-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the protein NP_390037.1 from Bacillus subtilis' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NP_390037.1 from Bacillus subtilis' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NP_390037.1 from Bacillus subtilis' $NP_390037.1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NP_390037.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 14274.345 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; GAEALPLYYLQITGITSDGN DFAWDNLTSSQTKAPNVLKG NKLYVKARFMGYTKLTVITG KDGKNLLYNGTAKMFKSDAI LGQNKVVIGWDKYFEIPMDA LQDNSIQIKALSSGTTFVYS QKIDFERE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 GLU 4 ALA 5 LEU 6 PRO 7 LEU 8 TYR 9 TYR 10 LEU 11 GLN 12 ILE 13 THR 14 GLY 15 ILE 16 THR 17 SER 18 ASP 19 GLY 20 ASN 21 ASP 22 PHE 23 ALA 24 TRP 25 ASP 26 ASN 27 LEU 28 THR 29 SER 30 SER 31 GLN 32 THR 33 LYS 34 ALA 35 PRO 36 ASN 37 VAL 38 LEU 39 LYS 40 GLY 41 ASN 42 LYS 43 LEU 44 TYR 45 VAL 46 LYS 47 ALA 48 ARG 49 PHE 50 MET 51 GLY 52 TYR 53 THR 54 LYS 55 LEU 56 THR 57 VAL 58 ILE 59 THR 60 GLY 61 LYS 62 ASP 63 GLY 64 LYS 65 ASN 66 LEU 67 LEU 68 TYR 69 ASN 70 GLY 71 THR 72 ALA 73 LYS 74 MET 75 PHE 76 LYS 77 SER 78 ASP 79 ALA 80 ILE 81 LEU 82 GLY 83 GLN 84 ASN 85 LYS 86 VAL 87 VAL 88 ILE 89 GLY 90 TRP 91 ASP 92 LYS 93 TYR 94 PHE 95 GLU 96 ILE 97 PRO 98 MET 99 ASP 100 ALA 101 LEU 102 GLN 103 ASP 104 ASN 105 SER 106 ILE 107 GLN 108 ILE 109 LYS 110 ALA 111 LEU 112 SER 113 SER 114 GLY 115 THR 116 THR 117 PHE 118 VAL 119 TYR 120 SER 121 GLN 122 LYS 123 ILE 124 ASP 125 PHE 126 GLU 127 ARG 128 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LR4 "Nmr Structure Of The Protein Np_390037.1 From Bacillus Subtilis" 100.00 128 100.00 100.00 1.15e-86 EMBL CAB14072 "putative exported protein; SPbeta phage [Bacillus subtilis subsp. subtilis str. 168]" 100.00 155 99.22 99.22 2.13e-86 EMBL CCU58559 "unknown [Bacillus subtilis E1]" 100.00 155 97.66 99.22 2.96e-85 EMBL CEI57363 "SPBc2 prophage-derived uncharacterized protein YolA precursor [Bacillus subtilis]" 100.00 155 99.22 99.22 2.13e-86 EMBL CEJ77788 "SPBc2 prophage-derived uncharacterized protein YolA precursor [Bacillus sp.]" 100.00 155 99.22 99.22 2.13e-86 GB AAC12986 "unknown [Bacillus phage SPbeta]" 100.00 155 99.22 99.22 2.13e-86 GB AFQ58101 "Putative exported protein [Bacillus subtilis QB928]" 100.00 155 99.22 99.22 2.13e-86 GB AGG61547 "exported protein of unknown function, phage SPbeta [Bacillus subtilis subsp. subtilis 6051-HGW]" 100.00 155 99.22 99.22 2.13e-86 GB AIC40597 "hypothetical protein BSUA_02317 [Bacillus subtilis subsp. subtilis str. JH642 substr. AG174]" 100.00 155 99.22 99.22 2.13e-86 GB AIC44829 "yolA [Bacillus subtilis subsp. subtilis str. AG1839]" 100.00 155 99.22 99.22 2.13e-86 REF NP_046565 "hypothetical protein SPBc2p013 [Bacillus phage SPbeta]" 100.00 155 99.22 99.22 2.13e-86 REF NP_390037 "hypothetical protein BSU21540 [Bacillus subtilis subsp. subtilis str. 168]" 100.00 155 99.22 99.22 2.13e-86 REF WP_003246138 "MULTISPECIES: hypothetical protein [Bacillus]" 100.00 155 99.22 99.22 2.13e-86 REF WP_019712873 "hypothetical protein [Bacillus subtilis]" 100.00 155 98.44 99.22 5.00e-86 REF WP_032725945 "hypothetical protein [Bacillus subtilis]" 100.00 155 97.66 99.22 2.96e-85 SP O31994 "RecName: Full=SPBc2 prophage-derived uncharacterized protein YolA; Flags: Precursor" 100.00 155 99.22 99.22 2.13e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NP_390037.1 '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 $NP_390037.1 'recombinant technology' . Escherichia coli . SpeedET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NP_390037.1 1.2 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 5 % '[U-99% 2H]' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details mbavance601 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details mbavance800 save_ ############################# # NMR applied experiments # ############################# save_4D_APSY-HACANH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_1 save_ save_5D_APSY-HACACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACACONH' _Sample_label $sample_1 save_ save_5D_APSY-CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCACONH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0.080 . M pH 6.0 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '4D APSY-HACANH' '5D APSY-HACACONH' '5D APSY-CBCACONH' '3D 1H-15N NOESY' '2D 1H-15N HSQC' 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 'NP_390037.1 from Bacillus subtilis' _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 ALA HA H 4.225 0.006 1 2 2 2 ALA HB H 1.296 0.006 1 3 2 2 ALA CA C 53.090 0.16 1 4 2 2 ALA CB C 19.515 0.16 1 5 3 3 GLU H H 8.544 0.006 1 6 3 3 GLU HA H 4.145 0.006 1 7 3 3 GLU HB2 H 1.855 0.006 2 8 3 3 GLU HB3 H 1.943 0.006 2 9 3 3 GLU HG2 H 2.185 0.006 2 10 3 3 GLU HG3 H 2.130 0.006 2 11 3 3 GLU CA C 56.998 0.16 1 12 3 3 GLU CB C 30.255 0.16 1 13 3 3 GLU CG C 36.387 0.16 1 14 3 3 GLU N N 118.137 0.13 1 15 4 4 ALA H H 7.966 0.006 1 16 4 4 ALA HA H 4.322 0.006 1 17 4 4 ALA HB H 1.267 0.006 1 18 4 4 ALA CA C 52.088 0.16 1 19 4 4 ALA CB C 19.640 0.16 1 20 4 4 ALA N N 122.826 0.13 1 21 5 5 LEU H H 7.974 0.006 1 22 5 5 LEU HA H 4.640 0.006 1 23 5 5 LEU HB2 H 1.656 0.006 2 24 5 5 LEU HB3 H 1.733 0.006 2 25 5 5 LEU HG H 1.700 0.006 1 26 5 5 LEU HD1 H 0.861 0.006 2 27 5 5 LEU HD2 H 0.820 0.006 2 28 5 5 LEU CA C 53.103 0.16 1 29 5 5 LEU CB C 42.954 0.16 1 30 5 5 LEU CG C 27.326 0.16 1 31 5 5 LEU CD1 C 23.947 0.16 2 32 5 5 LEU CD2 C 25.590 0.16 2 33 5 5 LEU N N 121.880 0.13 1 34 6 6 PRO HA H 4.260 0.006 1 35 6 6 PRO HB2 H 2.213 0.006 2 36 6 6 PRO HB3 H 1.766 0.006 2 37 6 6 PRO HG2 H 1.987 0.006 2 38 6 6 PRO HG3 H 1.960 0.006 2 39 6 6 PRO HD2 H 3.892 0.006 2 40 6 6 PRO HD3 H 3.620 0.006 2 41 6 6 PRO CA C 63.103 0.16 1 42 6 6 PRO CB C 32.731 0.16 1 43 6 6 PRO CG C 27.795 0.16 1 44 6 6 PRO CD C 50.693 0.16 1 45 7 7 LEU H H 7.929 0.006 1 46 7 7 LEU HA H 4.277 0.006 1 47 7 7 LEU HB2 H 1.193 0.006 2 48 7 7 LEU HB3 H 1.454 0.006 2 49 7 7 LEU HG H 1.201 0.006 1 50 7 7 LEU HD1 H 0.851 0.006 1 51 7 7 LEU HD2 H 0.851 0.006 1 52 7 7 LEU CA C 56.196 0.16 1 53 7 7 LEU CB C 44.044 0.16 1 54 7 7 LEU CG C 27.358 0.16 1 55 7 7 LEU CD1 C 25.662 0.16 2 56 7 7 LEU N N 119.980 0.13 1 57 8 8 TYR H H 8.357 0.006 1 58 8 8 TYR HA H 4.970 0.006 1 59 8 8 TYR HB2 H 3.210 0.006 2 60 8 8 TYR HB3 H 2.910 0.006 2 61 8 8 TYR HD1 H 7.161 0.006 3 62 8 8 TYR HD2 H 7.161 0.006 3 63 8 8 TYR HE1 H 6.688 0.006 3 64 8 8 TYR HE2 H 6.688 0.006 3 65 8 8 TYR CA C 55.908 0.16 1 66 8 8 TYR CB C 39.005 0.16 1 67 8 8 TYR CD2 C 135.090 0.16 3 68 8 8 TYR CE2 C 118.788 0.16 3 69 8 8 TYR N N 119.529 0.13 1 70 9 9 TYR H H 7.075 0.006 1 71 9 9 TYR HA H 4.432 0.006 1 72 9 9 TYR HB2 H 2.787 0.006 2 73 9 9 TYR HB3 H 2.237 0.006 2 74 9 9 TYR HD1 H 6.875 0.006 3 75 9 9 TYR HD2 H 6.875 0.006 3 76 9 9 TYR HE1 H 6.606 0.006 3 77 9 9 TYR HE2 H 6.606 0.006 3 78 9 9 TYR CA C 58.389 0.16 1 79 9 9 TYR CB C 42.339 0.16 1 80 9 9 TYR CD2 C 133.774 0.16 3 81 9 9 TYR CE2 C 118.664 0.16 3 82 9 9 TYR N N 122.356 0.13 1 83 10 10 LEU H H 7.798 0.006 1 84 10 10 LEU HA H 4.961 0.006 1 85 10 10 LEU HB2 H 1.095 0.006 2 86 10 10 LEU HB3 H 0.802 0.006 2 87 10 10 LEU HG H 0.120 0.006 1 88 10 10 LEU HD1 H 0.517 0.006 2 89 10 10 LEU HD2 H -0.269 0.006 2 90 10 10 LEU CA C 54.047 0.16 1 91 10 10 LEU CB C 45.521 0.16 1 92 10 10 LEU CG C 25.618 0.16 1 93 10 10 LEU CD1 C 28.088 0.16 2 94 10 10 LEU CD2 C 23.693 0.16 2 95 10 10 LEU N N 128.807 0.13 1 96 11 11 GLN H H 8.008 0.006 1 97 11 11 GLN HA H 4.416 0.006 1 98 11 11 GLN HB2 H 1.575 0.006 2 99 11 11 GLN HB3 H 1.735 0.006 2 100 11 11 GLN HG2 H 2.091 0.006 2 101 11 11 GLN HG3 H 1.740 0.006 2 102 11 11 GLN HE21 H 7.094 0.006 2 103 11 11 GLN HE22 H 6.817 0.006 2 104 11 11 GLN CA C 54.289 0.16 1 105 11 11 GLN CB C 34.098 0.16 1 106 11 11 GLN CG C 33.732 0.16 1 107 11 11 GLN N N 121.025 0.13 1 108 11 11 GLN NE2 N 110.488 0.13 1 109 12 12 ILE H H 9.732 0.006 1 110 12 12 ILE HA H 4.249 0.006 1 111 12 12 ILE HB H 1.562 0.006 1 112 12 12 ILE HG12 H 1.668 0.006 1 113 12 12 ILE HG13 H 1.668 0.006 1 114 12 12 ILE HG2 H 0.996 0.006 1 115 12 12 ILE HD1 H 0.817 0.006 1 116 12 12 ILE CA C 63.553 0.16 1 117 12 12 ILE CB C 38.447 0.16 1 118 12 12 ILE CG1 C 29.859 0.16 1 119 12 12 ILE CG2 C 18.492 0.16 1 120 12 12 ILE CD1 C 14.836 0.16 1 121 12 12 ILE N N 125.160 0.13 1 122 13 13 THR H H 9.296 0.006 1 123 13 13 THR HA H 4.701 0.006 1 124 13 13 THR HB H 4.309 0.006 1 125 13 13 THR HG2 H 1.070 0.006 1 126 13 13 THR CA C 61.698 0.16 1 127 13 13 THR CB C 69.497 0.16 1 128 13 13 THR CG2 C 22.384 0.16 1 129 13 13 THR N N 117.703 0.13 1 130 14 14 GLY H H 7.996 0.006 1 131 14 14 GLY HA2 H 3.845 0.006 2 132 14 14 GLY HA3 H 5.362 0.006 2 133 14 14 GLY CA C 46.544 0.16 1 134 14 14 GLY N N 110.292 0.13 1 135 15 15 ILE H H 9.027 0.006 1 136 15 15 ILE HA H 5.676 0.006 1 137 15 15 ILE HB H 1.700 0.006 1 138 15 15 ILE HG12 H 1.064 0.006 2 139 15 15 ILE HG13 H 1.824 0.006 2 140 15 15 ILE HG2 H 1.016 0.006 1 141 15 15 ILE HD1 H 0.671 0.006 1 142 15 15 ILE CA C 60.444 0.16 1 143 15 15 ILE CB C 44.301 0.16 1 144 15 15 ILE CG1 C 29.047 0.16 1 145 15 15 ILE CG2 C 16.972 0.16 1 146 15 15 ILE CD1 C 15.292 0.16 1 147 15 15 ILE N N 120.779 0.13 1 148 16 16 THR H H 8.638 0.006 1 149 16 16 THR HA H 4.127 0.006 1 150 16 16 THR HB H 3.694 0.006 1 151 16 16 THR HG2 H -0.683 0.006 1 152 16 16 THR CA C 60.966 0.16 1 153 16 16 THR CB C 67.596 0.16 1 154 16 16 THR CG2 C 16.845 0.16 1 155 16 16 THR N N 117.111 0.13 1 156 17 17 SER H H 8.606 0.006 1 157 17 17 SER HA H 5.502 0.006 1 158 17 17 SER HB2 H 4.119 0.006 2 159 17 17 SER HB3 H 3.526 0.006 2 160 17 17 SER CA C 57.321 0.16 1 161 17 17 SER CB C 66.997 0.16 1 162 17 17 SER N N 111.373 0.13 1 163 18 18 ASP H H 9.272 0.006 1 164 18 18 ASP HA H 3.403 0.006 1 165 18 18 ASP HB2 H 2.680 0.006 2 166 18 18 ASP HB3 H 2.736 0.006 2 167 18 18 ASP CA C 56.382 0.16 1 168 18 18 ASP CB C 39.421 0.16 1 169 18 18 ASP N N 119.183 0.13 1 170 19 19 GLY H H 7.880 0.006 1 171 19 19 GLY HA2 H 2.942 0.006 2 172 19 19 GLY HA3 H 3.986 0.006 2 173 19 19 GLY CA C 46.455 0.16 1 174 19 19 GLY N N 108.000 0.13 1 175 20 20 ASN H H 6.957 0.006 1 176 20 20 ASN HA H 4.619 0.006 1 177 20 20 ASN HB2 H 2.562 0.006 2 178 20 20 ASN HB3 H 2.997 0.006 2 179 20 20 ASN HD21 H 7.840 0.006 2 180 20 20 ASN HD22 H 7.591 0.006 2 181 20 20 ASN CA C 52.236 0.16 1 182 20 20 ASN CB C 36.085 0.16 1 183 20 20 ASN N N 120.069 0.13 1 184 20 20 ASN ND2 N 108.679 0.13 1 185 21 21 ASP H H 7.859 0.006 1 186 21 21 ASP HA H 4.108 0.006 1 187 21 21 ASP HB2 H 2.431 0.006 2 188 21 21 ASP HB3 H 2.889 0.006 2 189 21 21 ASP CA C 55.822 0.16 1 190 21 21 ASP CB C 39.251 0.16 1 191 21 21 ASP N N 117.270 0.13 1 192 22 22 PHE H H 6.915 0.006 1 193 22 22 PHE HA H 3.230 0.006 1 194 22 22 PHE HB2 H 2.888 0.006 2 195 22 22 PHE HB3 H 2.888 0.006 2 196 22 22 PHE HD1 H 6.414 0.006 3 197 22 22 PHE HD2 H 6.519 0.006 3 198 22 22 PHE HE1 H 6.729 0.006 3 199 22 22 PHE HE2 H 6.729 0.006 3 200 22 22 PHE CA C 59.664 0.16 1 201 22 22 PHE CB C 36.228 0.16 1 202 22 22 PHE CD1 C 131.652 0.16 3 203 22 22 PHE CD2 C 131.663 0.16 3 204 22 22 PHE CE2 C 129.189 0.16 3 205 22 22 PHE N N 105.457 0.13 1 206 23 23 ALA H H 6.692 0.006 1 207 23 23 ALA HA H 4.434 0.006 1 208 23 23 ALA HB H 1.315 0.006 1 209 23 23 ALA CA C 51.650 0.16 1 210 23 23 ALA CB C 17.963 0.16 1 211 23 23 ALA N N 118.515 0.13 1 212 24 24 TRP H H 8.660 0.006 1 213 24 24 TRP HA H 3.946 0.006 1 214 24 24 TRP HB2 H 3.084 0.006 2 215 24 24 TRP HB3 H 2.948 0.006 2 216 24 24 TRP HD1 H 7.512 0.006 1 217 24 24 TRP HE1 H 10.147 0.006 1 218 24 24 TRP HE3 H 7.192 0.006 1 219 24 24 TRP HZ2 H 7.516 0.006 1 220 24 24 TRP HZ3 H 6.736 0.006 1 221 24 24 TRP HH2 H 6.972 0.006 1 222 24 24 TRP CA C 59.969 0.16 1 223 24 24 TRP CB C 29.788 0.16 1 224 24 24 TRP CD1 C 129.717 0.16 1 225 24 24 TRP CE3 C 119.658 0.16 1 226 24 24 TRP CZ2 C 114.740 0.16 1 227 24 24 TRP CZ3 C 122.837 0.16 1 228 24 24 TRP CH2 C 124.291 0.16 1 229 24 24 TRP N N 129.573 0.13 1 230 24 24 TRP NE1 N 127.864 0.13 1 231 25 25 ASP H H 9.024 0.006 1 232 25 25 ASP HA H 5.139 0.006 1 233 25 25 ASP HB2 H 2.368 0.006 2 234 25 25 ASP HB3 H 2.773 0.006 2 235 25 25 ASP CA C 54.279 0.16 1 236 25 25 ASP CB C 42.699 0.16 1 237 25 25 ASP N N 122.318 0.13 1 238 26 26 ASN H H 8.724 0.006 1 239 26 26 ASN HA H 5.113 0.006 1 240 26 26 ASN HB2 H 2.753 0.006 2 241 26 26 ASN HB3 H 2.753 0.006 2 242 26 26 ASN HD21 H 6.789 0.006 2 243 26 26 ASN HD22 H 7.501 0.006 2 244 26 26 ASN CA C 53.635 0.16 1 245 26 26 ASN CB C 39.832 0.16 1 246 26 26 ASN N N 121.192 0.13 1 247 26 26 ASN ND2 N 111.760 0.13 1 248 27 27 LEU H H 7.717 0.006 1 249 27 27 LEU HA H 4.965 0.006 1 250 27 27 LEU HB2 H 1.322 0.006 2 251 27 27 LEU HB3 H 1.405 0.006 2 252 27 27 LEU HG H 1.524 0.006 1 253 27 27 LEU HD1 H 0.744 0.006 2 254 27 27 LEU HD2 H 0.695 0.006 2 255 27 27 LEU CA C 53.516 0.16 1 256 27 27 LEU CB C 45.143 0.16 1 257 27 27 LEU CG C 27.221 0.16 1 258 27 27 LEU CD1 C 23.893 0.16 2 259 27 27 LEU CD2 C 27.169 0.16 2 260 27 27 LEU N N 120.887 0.13 1 261 28 28 THR H H 8.503 0.006 1 262 28 28 THR HA H 4.645 0.006 1 263 28 28 THR HB H 4.556 0.006 1 264 28 28 THR HG2 H 1.227 0.006 1 265 28 28 THR CA C 60.667 0.16 1 266 28 28 THR CB C 71.081 0.16 1 267 28 28 THR CG2 C 21.875 0.16 1 268 28 28 THR N N 111.864 0.13 1 269 29 29 SER H H 8.632 0.006 1 270 29 29 SER HA H 4.145 0.006 1 271 29 29 SER HB2 H 3.884 0.006 2 272 29 29 SER HB3 H 3.942 0.006 2 273 29 29 SER CA C 61.268 0.16 1 274 29 29 SER CB C 63.402 0.16 1 275 29 29 SER N N 114.057 0.13 1 276 30 30 SER H H 7.840 0.006 1 277 30 30 SER HA H 4.438 0.006 1 278 30 30 SER HB2 H 3.941 0.006 2 279 30 30 SER HB3 H 3.820 0.006 2 280 30 30 SER CA C 58.571 0.16 1 281 30 30 SER CB C 63.762 0.16 1 282 30 30 SER N N 111.758 0.13 1 283 31 31 GLN H H 7.385 0.006 1 284 31 31 GLN HA H 4.330 0.006 1 285 31 31 GLN HB2 H 2.218 0.006 2 286 31 31 GLN HB3 H 1.992 0.006 2 287 31 31 GLN HG2 H 2.401 0.006 2 288 31 31 GLN HG3 H 2.367 0.006 2 289 31 31 GLN HE21 H 6.876 0.006 2 290 31 31 GLN HE22 H 7.512 0.006 2 291 31 31 GLN CA C 57.007 0.16 1 292 31 31 GLN CB C 30.579 0.16 1 293 31 31 GLN CG C 35.018 0.16 1 294 31 31 GLN N N 121.686 0.13 1 295 31 31 GLN NE2 N 108.584 0.13 1 296 32 32 THR H H 8.275 0.006 1 297 32 32 THR HA H 4.594 0.006 1 298 32 32 THR HB H 4.670 0.006 1 299 32 32 THR HG2 H 1.146 0.006 1 300 32 32 THR CA C 61.696 0.16 1 301 32 32 THR CB C 69.776 0.16 1 302 32 32 THR CG2 C 22.033 0.16 1 303 32 32 THR N N 110.118 0.13 1 304 33 33 LYS H H 7.418 0.006 1 305 33 33 LYS HA H 5.196 0.006 1 306 33 33 LYS HB2 H 1.668 0.006 2 307 33 33 LYS HB3 H 1.635 0.006 2 308 33 33 LYS HG2 H 1.427 0.006 2 309 33 33 LYS HG3 H 1.227 0.006 2 310 33 33 LYS HD2 H 1.584 0.006 2 311 33 33 LYS HD3 H 1.584 0.006 2 312 33 33 LYS HE2 H 2.853 0.006 2 313 33 33 LYS HE3 H 2.853 0.006 2 314 33 33 LYS CA C 54.138 0.16 1 315 33 33 LYS CB C 35.450 0.16 1 316 33 33 LYS CG C 24.697 0.16 1 317 33 33 LYS CD C 29.605 0.16 1 318 33 33 LYS CE C 41.780 0.16 1 319 33 33 LYS N N 120.068 0.13 1 320 34 34 ALA H H 8.652 0.006 1 321 34 34 ALA HA H 4.242 0.006 1 322 34 34 ALA HB H 1.635 0.006 1 323 34 34 ALA CA C 50.728 0.16 1 324 34 34 ALA CB C 17.487 0.16 1 325 34 34 ALA N N 128.412 0.13 1 326 35 35 PRO HA H 4.249 0.006 1 327 35 35 PRO HB2 H 1.859 0.006 2 328 35 35 PRO HB3 H 2.180 0.006 2 329 35 35 PRO HG2 H 1.896 0.006 2 330 35 35 PRO HG3 H 2.189 0.006 2 331 35 35 PRO HD2 H 3.697 0.006 2 332 35 35 PRO HD3 H 3.514 0.006 2 333 35 35 PRO CA C 64.902 0.16 1 334 35 35 PRO CB C 32.737 0.16 1 335 35 35 PRO CG C 27.411 0.16 1 336 35 35 PRO CD C 50.456 0.16 1 337 36 36 ASN H H 8.461 0.006 1 338 36 36 ASN HA H 5.118 0.006 1 339 36 36 ASN HB2 H 2.541 0.006 2 340 36 36 ASN HB3 H 2.430 0.006 2 341 36 36 ASN HD21 H 6.787 0.006 2 342 36 36 ASN HD22 H 8.418 0.006 2 343 36 36 ASN CA C 51.766 0.16 1 344 36 36 ASN CB C 42.006 0.16 1 345 36 36 ASN N N 114.604 0.13 1 346 36 36 ASN ND2 N 116.815 0.13 1 347 37 37 VAL H H 8.401 0.006 1 348 37 37 VAL HA H 3.640 0.006 1 349 37 37 VAL HB H 1.736 0.006 1 350 37 37 VAL HG1 H 0.840 0.006 2 351 37 37 VAL HG2 H 0.609 0.006 2 352 37 37 VAL CA C 63.885 0.16 1 353 37 37 VAL CB C 32.377 0.16 1 354 37 37 VAL CG1 C 22.325 0.16 2 355 37 37 VAL CG2 C 21.232 0.16 2 356 37 37 VAL N N 122.749 0.13 1 357 38 38 LEU H H 8.614 0.006 1 358 38 38 LEU HA H 4.332 0.006 1 359 38 38 LEU HB2 H 1.679 0.006 2 360 38 38 LEU HB3 H 0.741 0.006 2 361 38 38 LEU HG H 1.655 0.006 1 362 38 38 LEU HD1 H 0.228 0.006 2 363 38 38 LEU HD2 H 0.535 0.006 2 364 38 38 LEU CA C 54.051 0.16 1 365 38 38 LEU CB C 41.542 0.16 1 366 38 38 LEU CG C 26.596 0.16 1 367 38 38 LEU CD1 C 27.298 0.16 2 368 38 38 LEU CD2 C 23.252 0.16 2 369 38 38 LEU N N 127.355 0.13 1 370 39 39 LYS H H 7.744 0.006 1 371 39 39 LYS HA H 4.398 0.006 1 372 39 39 LYS HB2 H 1.455 0.006 2 373 39 39 LYS HB3 H 1.641 0.006 2 374 39 39 LYS HG2 H 1.323 0.006 2 375 39 39 LYS HG3 H 1.261 0.006 2 376 39 39 LYS HD2 H 1.505 0.006 2 377 39 39 LYS HD3 H 1.605 0.006 2 378 39 39 LYS HE2 H 2.851 0.006 2 379 39 39 LYS HE3 H 2.851 0.006 2 380 39 39 LYS CA C 56.150 0.16 1 381 39 39 LYS CB C 33.264 0.16 1 382 39 39 LYS CG C 25.657 0.16 1 383 39 39 LYS CD C 28.953 0.16 1 384 39 39 LYS CE C 41.621 0.16 1 385 39 39 LYS N N 121.057 0.13 1 386 40 40 GLY H H 9.081 0.006 1 387 40 40 GLY HA2 H 4.242 0.006 2 388 40 40 GLY HA3 H 3.651 0.006 2 389 40 40 GLY CA C 44.866 0.16 1 390 40 40 GLY N N 108.549 0.13 1 391 41 41 ASN H H 9.194 0.006 1 392 41 41 ASN HA H 5.045 0.006 1 393 41 41 ASN HB2 H 2.728 0.006 2 394 41 41 ASN HB3 H 2.728 0.006 2 395 41 41 ASN HD21 H 6.798 0.006 2 396 41 41 ASN HD22 H 7.572 0.006 2 397 41 41 ASN CA C 54.501 0.16 1 398 41 41 ASN CB C 42.406 0.16 1 399 41 41 ASN N N 116.858 0.13 1 400 41 41 ASN ND2 N 112.091 0.13 1 401 42 42 LYS H H 9.008 0.006 1 402 42 42 LYS HA H 4.536 0.006 1 403 42 42 LYS HB2 H 1.546 0.006 2 404 42 42 LYS HB3 H 1.126 0.006 2 405 42 42 LYS HG2 H 1.052 0.006 2 406 42 42 LYS HG3 H 1.307 0.006 2 407 42 42 LYS HD2 H 1.464 0.006 2 408 42 42 LYS HD3 H 1.521 0.006 2 409 42 42 LYS HE2 H 2.782 0.006 2 410 42 42 LYS HE3 H 2.782 0.006 2 411 42 42 LYS CA C 56.312 0.16 1 412 42 42 LYS CB C 36.099 0.16 1 413 42 42 LYS CG C 25.545 0.16 1 414 42 42 LYS CD C 29.821 0.16 1 415 42 42 LYS CE C 42.444 0.16 1 416 42 42 LYS N N 122.525 0.13 1 417 43 43 LEU H H 8.646 0.006 1 418 43 43 LEU HA H 4.286 0.006 1 419 43 43 LEU HB2 H 1.678 0.006 2 420 43 43 LEU HB3 H 1.137 0.006 2 421 43 43 LEU HG H 0.426 0.006 1 422 43 43 LEU HD1 H 0.331 0.006 2 423 43 43 LEU CA C 53.263 0.16 1 424 43 43 LEU CB C 45.258 0.16 1 425 43 43 LEU CG C 27.254 0.16 1 426 43 43 LEU CD1 C 24.917 0.16 2 427 43 43 LEU N N 123.591 0.13 1 428 44 44 TYR H H 8.332 0.006 1 429 44 44 TYR HA H 5.817 0.006 1 430 44 44 TYR HB2 H 2.175 0.006 2 431 44 44 TYR HB3 H 2.868 0.006 2 432 44 44 TYR HD1 H 6.759 0.006 3 433 44 44 TYR HD2 H 6.759 0.006 3 434 44 44 TYR HE1 H 6.308 0.006 3 435 44 44 TYR HE2 H 6.308 0.006 3 436 44 44 TYR CA C 56.192 0.16 1 437 44 44 TYR CB C 41.330 0.16 1 438 44 44 TYR CD1 C 132.981 0.16 3 439 44 44 TYR CE1 C 119.672 0.16 3 440 44 44 TYR N N 122.012 0.13 1 441 45 45 VAL H H 8.929 0.006 1 442 45 45 VAL HA H 5.229 0.006 1 443 45 45 VAL HB H 2.044 0.006 1 444 45 45 VAL HG1 H 0.932 0.006 2 445 45 45 VAL HG2 H 1.018 0.006 2 446 45 45 VAL CA C 59.920 0.16 1 447 45 45 VAL CB C 37.170 0.16 1 448 45 45 VAL CG1 C 22.008 0.16 2 449 45 45 VAL CG2 C 23.058 0.16 2 450 45 45 VAL N N 115.435 0.13 1 451 46 46 LYS H H 8.572 0.006 1 452 46 46 LYS HA H 4.860 0.006 1 453 46 46 LYS HB2 H 0.933 0.006 2 454 46 46 LYS HB3 H 0.656 0.006 2 455 46 46 LYS HG2 H 0.454 0.006 2 456 46 46 LYS HG3 H -0.140 0.006 2 457 46 46 LYS HD2 H 0.643 0.006 2 458 46 46 LYS HD3 H 0.711 0.006 2 459 46 46 LYS HE2 H 2.252 0.006 2 460 46 46 LYS HE3 H 2.194 0.006 2 461 46 46 LYS CA C 54.298 0.16 1 462 46 46 LYS CB C 35.443 0.16 1 463 46 46 LYS CG C 24.006 0.16 1 464 46 46 LYS CD C 29.829 0.16 1 465 46 46 LYS CE C 41.862 0.16 1 466 46 46 LYS N N 125.844 0.13 1 467 47 47 ALA H H 9.421 0.006 1 468 47 47 ALA HA H 5.251 0.006 1 469 47 47 ALA HB H 1.177 0.006 1 470 47 47 ALA CA C 50.712 0.16 1 471 47 47 ALA CB C 23.887 0.16 1 472 47 47 ALA N N 126.925 0.13 1 473 48 48 ARG H H 8.971 0.006 1 474 48 48 ARG HA H 5.347 0.006 1 475 48 48 ARG HB2 H 1.940 0.006 2 476 48 48 ARG HB3 H 1.747 0.006 2 477 48 48 ARG HG2 H 1.298 0.006 2 478 48 48 ARG HG3 H 1.447 0.006 2 479 48 48 ARG HD2 H 2.976 0.006 2 480 48 48 ARG HD3 H 3.084 0.006 2 481 48 48 ARG HE H 8.825 0.006 1 482 48 48 ARG CA C 55.495 0.16 1 483 48 48 ARG CB C 32.687 0.16 1 484 48 48 ARG CG C 27.160 0.16 1 485 48 48 ARG CD C 42.949 0.16 1 486 48 48 ARG N N 122.897 0.13 1 487 48 48 ARG NE N 84.297 0.13 1 488 49 49 PHE H H 9.532 0.006 1 489 49 49 PHE HA H 5.036 0.006 1 490 49 49 PHE HB2 H 3.509 0.006 2 491 49 49 PHE HB3 H 2.862 0.006 2 492 49 49 PHE HD1 H 7.340 0.006 3 493 49 49 PHE HD2 H 7.340 0.006 3 494 49 49 PHE HE1 H 7.168 0.006 3 495 49 49 PHE HE2 H 7.168 0.006 3 496 49 49 PHE HZ H 7.047 0.006 1 497 49 49 PHE CA C 55.820 0.16 1 498 49 49 PHE CB C 41.379 0.16 1 499 49 49 PHE CD1 C 132.689 0.16 3 500 49 49 PHE CE1 C 131.685 0.16 3 501 49 49 PHE CZ C 129.807 0.16 1 502 49 49 PHE N N 125.947 0.13 1 503 50 50 MET H H 8.463 0.006 1 504 50 50 MET HA H 5.043 0.006 1 505 50 50 MET HB2 H 1.744 0.006 2 506 50 50 MET HB3 H 1.744 0.006 2 507 50 50 MET HG2 H 2.065 0.006 2 508 50 50 MET HG3 H 2.250 0.006 2 509 50 50 MET HE H 1.742 0.006 1 510 50 50 MET CA C 54.494 0.16 1 511 50 50 MET CB C 33.356 0.16 1 512 50 50 MET CG C 32.124 0.16 1 513 50 50 MET CE C 16.707 0.16 1 514 50 50 MET N N 117.441 0.13 1 515 51 51 GLY H H 7.771 0.006 1 516 51 51 GLY HA2 H 3.947 0.006 2 517 51 51 GLY HA3 H 4.399 0.006 2 518 51 51 GLY CA C 44.748 0.16 1 519 51 51 GLY N N 110.428 0.13 1 520 52 52 TYR H H 8.714 0.006 1 521 52 52 TYR HA H 4.635 0.006 1 522 52 52 TYR HB2 H 3.040 0.006 2 523 52 52 TYR HB3 H 2.784 0.006 2 524 52 52 TYR HD1 H 6.953 0.006 3 525 52 52 TYR HD2 H 6.953 0.006 3 526 52 52 TYR HE1 H 6.657 0.006 3 527 52 52 TYR HE2 H 6.657 0.006 3 528 52 52 TYR CA C 58.678 0.16 1 529 52 52 TYR CB C 41.034 0.16 1 530 52 52 TYR CD2 C 133.868 0.16 3 531 52 52 TYR CE2 C 118.805 0.16 3 532 52 52 TYR N N 115.879 0.13 1 533 53 53 THR H H 7.561 0.006 1 534 53 53 THR HA H 4.701 0.006 1 535 53 53 THR HB H 3.991 0.006 1 536 53 53 THR HG2 H 0.951 0.006 1 537 53 53 THR CA C 59.819 0.16 1 538 53 53 THR CB C 70.062 0.16 1 539 53 53 THR CG2 C 18.734 0.16 1 540 53 53 THR N N 117.451 0.13 1 541 54 54 LYS H H 8.531 0.006 1 542 54 54 LYS HA H 4.343 0.006 1 543 54 54 LYS HB2 H 1.669 0.006 2 544 54 54 LYS HB3 H 1.824 0.006 2 545 54 54 LYS HG2 H 1.318 0.006 2 546 54 54 LYS HG3 H 1.415 0.006 2 547 54 54 LYS HD2 H 1.640 0.006 2 548 54 54 LYS HD3 H 1.640 0.006 2 549 54 54 LYS HE2 H 2.934 0.006 2 550 54 54 LYS HE3 H 2.934 0.006 2 551 54 54 LYS CA C 55.678 0.16 1 552 54 54 LYS CB C 34.155 0.16 1 553 54 54 LYS CG C 25.080 0.16 1 554 54 54 LYS CD C 29.543 0.16 1 555 54 54 LYS CE C 42.622 0.16 1 556 54 54 LYS N N 124.003 0.13 1 557 55 55 LEU H H 8.099 0.006 1 558 55 55 LEU HA H 4.519 0.006 1 559 55 55 LEU HB2 H 1.560 0.006 2 560 55 55 LEU HB3 H 1.349 0.006 2 561 55 55 LEU HG H 1.319 0.006 1 562 55 55 LEU HD1 H 0.863 0.006 1 563 55 55 LEU HD2 H 0.863 0.006 1 564 55 55 LEU CA C 56.703 0.16 1 565 55 55 LEU CB C 45.182 0.16 1 566 55 55 LEU CG C 28.223 0.16 1 567 55 55 LEU CD2 C 23.483 0.16 2 568 55 55 LEU N N 121.974 0.13 1 569 56 56 THR H H 7.980 0.006 1 570 56 56 THR HA H 4.658 0.006 1 571 56 56 THR HB H 3.721 0.006 1 572 56 56 THR HG2 H 1.080 0.006 1 573 56 56 THR CA C 62.633 0.16 1 574 56 56 THR CB C 69.256 0.16 1 575 56 56 THR CG2 C 22.384 0.16 1 576 56 56 THR N N 122.441 0.13 1 577 57 57 VAL H H 9.314 0.006 1 578 57 57 VAL HA H 4.137 0.006 1 579 57 57 VAL HB H 1.603 0.006 1 580 57 57 VAL HG1 H 0.692 0.006 2 581 57 57 VAL HG2 H 0.557 0.006 2 582 57 57 VAL CA C 61.399 0.16 1 583 57 57 VAL CB C 35.290 0.16 1 584 57 57 VAL CG1 C 20.686 0.16 2 585 57 57 VAL CG2 C 21.241 0.16 2 586 57 57 VAL N N 125.097 0.13 1 587 58 58 ILE H H 7.076 0.006 1 588 58 58 ILE HA H 4.146 0.006 1 589 58 58 ILE HB H 1.345 0.006 1 590 58 58 ILE HG12 H 1.300 0.006 1 591 58 58 ILE HG13 H 1.300 0.006 1 592 58 58 ILE HG2 H 0.664 0.006 1 593 58 58 ILE HD1 H 0.149 0.006 1 594 58 58 ILE CA C 61.340 0.16 1 595 58 58 ILE CB C 41.556 0.16 1 596 58 58 ILE CG1 C 28.085 0.16 1 597 58 58 ILE CG2 C 17.334 0.16 1 598 58 58 ILE CD1 C 13.351 0.16 1 599 58 58 ILE N N 123.690 0.13 1 600 59 59 THR H H 8.981 0.006 1 601 59 59 THR HA H 4.302 0.006 1 602 59 59 THR HB H 3.814 0.006 1 603 59 59 THR HG2 H 1.103 0.006 1 604 59 59 THR CA C 64.250 0.16 1 605 59 59 THR CB C 69.107 0.16 1 606 59 59 THR CG2 C 22.912 0.16 1 607 59 59 THR N N 124.920 0.13 1 608 60 60 GLY H H 8.952 0.006 1 609 60 60 GLY HA2 H 3.777 0.006 2 610 60 60 GLY HA3 H 4.739 0.006 2 611 60 60 GLY CA C 44.153 0.16 1 612 60 60 GLY N N 113.283 0.13 1 613 61 61 LYS H H 8.221 0.006 1 614 61 61 LYS HA H 3.902 0.006 1 615 61 61 LYS HB2 H 1.596 0.006 2 616 61 61 LYS HB3 H 1.596 0.006 2 617 61 61 LYS HG2 H 1.250 0.006 2 618 61 61 LYS HG3 H 1.208 0.006 2 619 61 61 LYS HD2 H 1.597 0.006 2 620 61 61 LYS HD3 H 1.597 0.006 2 621 61 61 LYS HE2 H 2.939 0.006 2 622 61 61 LYS HE3 H 2.939 0.006 2 623 61 61 LYS CA C 58.796 0.16 1 624 61 61 LYS CB C 33.104 0.16 1 625 61 61 LYS CG C 25.765 0.16 1 626 61 61 LYS CD C 29.846 0.16 1 627 61 61 LYS CE C 42.571 0.16 1 628 61 61 LYS N N 119.343 0.13 1 629 62 62 ASP H H 8.664 0.006 1 630 62 62 ASP HA H 4.346 0.006 1 631 62 62 ASP HB2 H 2.796 0.006 2 632 62 62 ASP HB3 H 2.796 0.006 2 633 62 62 ASP CA C 55.107 0.16 1 634 62 62 ASP CB C 40.311 0.16 1 635 62 62 ASP N N 116.584 0.13 1 636 63 63 GLY H H 8.081 0.006 1 637 63 63 GLY HA2 H 3.468 0.006 2 638 63 63 GLY HA3 H 4.048 0.006 2 639 63 63 GLY CA C 46.108 0.16 1 640 63 63 GLY N N 104.314 0.13 1 641 64 64 LYS H H 7.218 0.006 1 642 64 64 LYS HA H 4.132 0.006 1 643 64 64 LYS HB2 H 1.735 0.006 2 644 64 64 LYS HB3 H 1.640 0.006 2 645 64 64 LYS HG2 H 1.388 0.006 2 646 64 64 LYS HG3 H 1.331 0.006 2 647 64 64 LYS HD2 H 1.600 0.006 2 648 64 64 LYS HD3 H 1.600 0.006 2 649 64 64 LYS HE2 H 2.893 0.006 2 650 64 64 LYS HE3 H 2.893 0.006 2 651 64 64 LYS CA C 56.052 0.16 1 652 64 64 LYS CB C 33.457 0.16 1 653 64 64 LYS CG C 25.672 0.16 1 654 64 64 LYS CD C 29.086 0.16 1 655 64 64 LYS CE C 42.629 0.16 1 656 64 64 LYS N N 118.980 0.13 1 657 65 65 ASN H H 8.599 0.006 1 658 65 65 ASN HA H 4.775 0.006 1 659 65 65 ASN HB2 H 3.153 0.006 2 660 65 65 ASN HB3 H 2.850 0.006 2 661 65 65 ASN HD21 H 7.114 0.006 2 662 65 65 ASN HD22 H 8.307 0.006 2 663 65 65 ASN CA C 51.997 0.16 1 664 65 65 ASN CB C 37.931 0.16 1 665 65 65 ASN N N 116.561 0.13 1 666 65 65 ASN ND2 N 112.296 0.13 1 667 66 66 LEU H H 9.476 0.006 1 668 66 66 LEU HA H 4.282 0.006 1 669 66 66 LEU HB2 H 1.535 0.006 2 670 66 66 LEU HB3 H 1.414 0.006 2 671 66 66 LEU HG H 1.890 0.006 1 672 66 66 LEU HD1 H 0.700 0.006 2 673 66 66 LEU HD2 H 0.968 0.006 2 674 66 66 LEU CA C 56.524 0.16 1 675 66 66 LEU CB C 44.040 0.16 1 676 66 66 LEU CG C 26.791 0.16 1 677 66 66 LEU CD1 C 26.989 0.16 2 678 66 66 LEU CD2 C 22.479 0.16 2 679 66 66 LEU N N 125.667 0.13 1 680 67 67 LEU H H 7.632 0.006 1 681 67 67 LEU HA H 4.409 0.006 1 682 67 67 LEU HB2 H 1.694 0.006 2 683 67 67 LEU HB3 H 1.617 0.006 2 684 67 67 LEU HG H 1.397 0.006 1 685 67 67 LEU HD1 H 0.788 0.006 2 686 67 67 LEU HD2 H 0.877 0.006 2 687 67 67 LEU CA C 56.196 0.16 1 688 67 67 LEU CB C 42.199 0.16 1 689 67 67 LEU CG C 27.986 0.16 1 690 67 67 LEU CD1 C 26.233 0.16 2 691 67 67 LEU CD2 C 23.328 0.16 2 692 67 67 LEU N N 113.902 0.13 1 693 68 68 TYR H H 7.273 0.006 1 694 68 68 TYR HA H 4.439 0.006 1 695 68 68 TYR HB2 H 3.091 0.006 2 696 68 68 TYR HB3 H 3.170 0.006 2 697 68 68 TYR HD1 H 7.119 0.006 3 698 68 68 TYR HD2 H 7.119 0.006 3 699 68 68 TYR HE1 H 6.836 0.006 3 700 68 68 TYR HE2 H 6.836 0.006 3 701 68 68 TYR CA C 59.687 0.16 1 702 68 68 TYR CB C 39.234 0.16 1 703 68 68 TYR CD2 C 133.658 0.16 3 704 68 68 TYR CE2 C 119.119 0.16 3 705 68 68 TYR N N 118.205 0.13 1 706 69 69 ASN H H 7.522 0.006 1 707 69 69 ASN HA H 4.672 0.006 1 708 69 69 ASN HB2 H 2.737 0.006 2 709 69 69 ASN HB3 H 3.173 0.006 2 710 69 69 ASN HD21 H 7.483 0.006 2 711 69 69 ASN HD22 H 6.699 0.006 2 712 69 69 ASN CA C 52.161 0.16 1 713 69 69 ASN CB C 38.723 0.16 1 714 69 69 ASN N N 112.856 0.13 1 715 69 69 ASN ND2 N 108.415 0.13 1 716 70 70 GLY H H 7.333 0.006 1 717 70 70 GLY HA2 H 3.861 0.006 2 718 70 70 GLY HA3 H 4.089 0.006 2 719 70 70 GLY CA C 46.230 0.16 1 720 70 70 GLY N N 104.336 0.13 1 721 71 71 THR H H 7.985 0.006 1 722 71 71 THR HA H 3.955 0.006 1 723 71 71 THR HB H 4.211 0.006 1 724 71 71 THR HG2 H 1.180 0.006 1 725 71 71 THR CA C 66.395 0.16 1 726 71 71 THR CB C 68.565 0.16 1 727 71 71 THR CG2 C 22.689 0.16 1 728 71 71 THR N N 115.586 0.13 1 729 72 72 ALA H H 7.621 0.006 1 730 72 72 ALA HA H 5.192 0.006 1 731 72 72 ALA HB H 1.105 0.006 1 732 72 72 ALA CA C 49.762 0.16 1 733 72 72 ALA CB C 23.334 0.16 1 734 72 72 ALA N N 117.985 0.13 1 735 73 73 LYS H H 8.527 0.006 1 736 73 73 LYS HA H 4.664 0.006 1 737 73 73 LYS HB2 H 1.714 0.006 2 738 73 73 LYS HB3 H 1.841 0.006 2 739 73 73 LYS HG2 H 1.314 0.006 2 740 73 73 LYS HG3 H 1.314 0.006 2 741 73 73 LYS HD3 H 1.598 0.006 2 742 73 73 LYS HE2 H 2.849 0.006 2 743 73 73 LYS HE3 H 2.849 0.006 2 744 73 73 LYS CA C 55.293 0.16 1 745 73 73 LYS CB C 36.902 0.16 1 746 73 73 LYS CG C 25.118 0.16 1 747 73 73 LYS CD C 29.566 0.16 1 748 73 73 LYS CE C 41.720 0.16 1 749 73 73 LYS N N 115.606 0.13 1 750 74 74 MET H H 8.980 0.006 1 751 74 74 MET HA H 4.803 0.006 1 752 74 74 MET HB2 H 2.234 0.006 2 753 74 74 MET HB3 H 1.542 0.006 2 754 74 74 MET HG2 H 1.764 0.006 2 755 74 74 MET HG3 H 1.367 0.006 2 756 74 74 MET HE H 1.681 0.006 1 757 74 74 MET CA C 55.137 0.16 1 758 74 74 MET CB C 32.012 0.16 1 759 74 74 MET CG C 32.291 0.16 1 760 74 74 MET CE C 16.471 0.16 1 761 74 74 MET N N 125.163 0.13 1 762 75 75 PHE H H 8.042 0.006 1 763 75 75 PHE HA H 4.858 0.006 1 764 75 75 PHE HB2 H 3.407 0.006 2 765 75 75 PHE HB3 H 2.601 0.006 2 766 75 75 PHE HD1 H 7.099 0.006 3 767 75 75 PHE HD2 H 7.099 0.006 3 768 75 75 PHE HE1 H 7.311 0.006 3 769 75 75 PHE HE2 H 7.311 0.006 3 770 75 75 PHE HZ H 7.391 0.006 1 771 75 75 PHE CA C 56.473 0.16 1 772 75 75 PHE CB C 41.018 0.16 1 773 75 75 PHE CD1 C 133.748 0.16 3 774 75 75 PHE CE1 C 132.252 0.16 3 775 75 75 PHE CZ C 130.784 0.16 1 776 75 75 PHE N N 120.436 0.13 1 777 76 76 LYS H H 6.939 0.006 1 778 76 76 LYS HA H 4.217 0.006 1 779 76 76 LYS HB2 H 1.445 0.006 2 780 76 76 LYS HB3 H 0.742 0.006 2 781 76 76 LYS HG2 H 0.673 0.006 2 782 76 76 LYS HG3 H 1.053 0.006 2 783 76 76 LYS HD2 H 1.119 0.006 2 784 76 76 LYS HD3 H 0.526 0.006 2 785 76 76 LYS HE2 H 2.488 0.006 2 786 76 76 LYS HE3 H 2.397 0.006 2 787 76 76 LYS CA C 56.856 0.16 1 788 76 76 LYS CB C 35.568 0.16 1 789 76 76 LYS CG C 24.782 0.16 1 790 76 76 LYS CD C 29.361 0.16 1 791 76 76 LYS CE C 41.855 0.16 1 792 76 76 LYS N N 121.509 0.13 1 793 77 77 SER H H 8.213 0.006 1 794 77 77 SER HA H 5.264 0.006 1 795 77 77 SER HB2 H 3.648 0.006 2 796 77 77 SER HB3 H 3.546 0.006 2 797 77 77 SER CA C 56.777 0.16 1 798 77 77 SER CB C 65.133 0.16 1 799 77 77 SER N N 116.975 0.13 1 800 78 78 ASP H H 9.438 0.006 1 801 78 78 ASP HA H 5.153 0.006 1 802 78 78 ASP HB2 H 2.712 0.006 2 803 78 78 ASP HB3 H 2.613 0.006 2 804 78 78 ASP CA C 53.149 0.16 1 805 78 78 ASP CB C 44.246 0.16 1 806 78 78 ASP N N 124.581 0.13 1 807 79 79 ALA H H 8.612 0.006 1 808 79 79 ALA HA H 3.756 0.006 1 809 79 79 ALA HB H 1.010 0.006 1 810 79 79 ALA CA C 52.943 0.16 1 811 79 79 ALA CB C 19.678 0.16 1 812 79 79 ALA N N 125.561 0.13 1 813 80 80 ILE H H 8.170 0.006 1 814 80 80 ILE HA H 3.892 0.006 1 815 80 80 ILE HB H 1.021 0.006 1 816 80 80 ILE HG12 H 1.117 0.006 2 817 80 80 ILE HG13 H 0.787 0.006 2 818 80 80 ILE HG2 H 0.536 0.006 1 819 80 80 ILE HD1 H 0.509 0.006 1 820 80 80 ILE CA C 60.473 0.16 1 821 80 80 ILE CB C 38.791 0.16 1 822 80 80 ILE CG1 C 27.366 0.16 1 823 80 80 ILE CG2 C 17.488 0.16 1 824 80 80 ILE CD1 C 13.665 0.16 1 825 80 80 ILE N N 122.366 0.13 1 826 81 81 LEU H H 8.322 0.006 1 827 81 81 LEU HA H 4.740 0.006 1 828 81 81 LEU HB2 H 1.603 0.006 2 829 81 81 LEU HB3 H 1.158 0.006 2 830 81 81 LEU HG H 1.429 0.006 1 831 81 81 LEU HD1 H 0.693 0.006 2 832 81 81 LEU HD2 H 0.499 0.006 2 833 81 81 LEU CA C 53.904 0.16 1 834 81 81 LEU CB C 43.881 0.16 1 835 81 81 LEU CG C 27.687 0.16 1 836 81 81 LEU CD1 C 25.510 0.16 2 837 81 81 LEU CD2 C 24.115 0.16 2 838 81 81 LEU N N 125.532 0.13 1 839 82 82 GLY H H 8.841 0.006 1 840 82 82 GLY HA2 H 4.372 0.006 2 841 82 82 GLY HA3 H 3.561 0.006 2 842 82 82 GLY CA C 43.830 0.16 1 843 82 82 GLY N N 108.372 0.13 1 844 83 83 GLN H H 8.607 0.006 1 845 83 83 GLN HA H 4.010 0.006 1 846 83 83 GLN HB2 H 1.936 0.006 2 847 83 83 GLN HB3 H 1.936 0.006 2 848 83 83 GLN HG2 H 2.327 0.006 2 849 83 83 GLN HG3 H 2.327 0.006 2 850 83 83 GLN HE21 H 6.723 0.006 2 851 83 83 GLN HE22 H 7.374 0.006 2 852 83 83 GLN CA C 57.694 0.16 1 853 83 83 GLN CB C 28.845 0.16 1 854 83 83 GLN CG C 34.157 0.16 1 855 83 83 GLN N N 120.869 0.13 1 856 83 83 GLN NE2 N 110.553 0.13 1 857 84 84 ASN H H 8.693 0.006 1 858 84 84 ASN HA H 4.389 0.006 1 859 84 84 ASN HB2 H 2.864 0.006 2 860 84 84 ASN HB3 H 2.864 0.006 2 861 84 84 ASN HD21 H 6.758 0.006 2 862 84 84 ASN HD22 H 7.427 0.006 2 863 84 84 ASN CA C 54.010 0.16 1 864 84 84 ASN CB C 37.554 0.16 1 865 84 84 ASN N N 115.867 0.13 1 866 84 84 ASN ND2 N 110.988 0.13 1 867 85 85 LYS H H 8.056 0.006 1 868 85 85 LYS HA H 3.503 0.006 1 869 85 85 LYS HB2 H 1.900 0.006 2 870 85 85 LYS HB3 H 2.007 0.006 2 871 85 85 LYS HG2 H 1.315 0.006 2 872 85 85 LYS HG3 H 1.220 0.006 2 873 85 85 LYS HD2 H 1.591 0.006 2 874 85 85 LYS HD3 H 1.591 0.006 2 875 85 85 LYS HE2 H 2.926 0.006 2 876 85 85 LYS HE3 H 2.926 0.006 2 877 85 85 LYS CA C 58.260 0.16 1 878 85 85 LYS CB C 29.406 0.16 1 879 85 85 LYS CG C 25.762 0.16 1 880 85 85 LYS CD C 29.571 0.16 1 881 85 85 LYS CE C 42.560 0.16 1 882 85 85 LYS N N 108.635 0.13 1 883 86 86 VAL H H 6.867 0.006 1 884 86 86 VAL HA H 3.961 0.006 1 885 86 86 VAL HB H 1.856 0.006 1 886 86 86 VAL HG1 H 0.807 0.006 2 887 86 86 VAL HG2 H 0.827 0.006 2 888 86 86 VAL CA C 61.851 0.16 1 889 86 86 VAL CB C 33.329 0.16 1 890 86 86 VAL CG1 C 21.508 0.16 2 891 86 86 VAL CG2 C 21.607 0.16 2 892 86 86 VAL N N 116.401 0.13 1 893 87 87 VAL H H 8.340 0.006 1 894 87 87 VAL HA H 3.881 0.006 1 895 87 87 VAL HB H 1.837 0.006 1 896 87 87 VAL HG1 H 0.346 0.006 2 897 87 87 VAL HG2 H 0.747 0.006 2 898 87 87 VAL CA C 64.044 0.16 1 899 87 87 VAL CB C 31.751 0.16 1 900 87 87 VAL CG1 C 21.812 0.16 2 901 87 87 VAL CG2 C 22.091 0.16 2 902 87 87 VAL N N 125.522 0.13 1 903 88 88 ILE H H 8.441 0.006 1 904 88 88 ILE HA H 4.417 0.006 1 905 88 88 ILE HB H 1.940 0.006 1 906 88 88 ILE HG12 H 0.835 0.006 2 907 88 88 ILE HG13 H 0.725 0.006 2 908 88 88 ILE HG2 H 0.776 0.006 1 909 88 88 ILE HD1 H 0.609 0.006 1 910 88 88 ILE CA C 61.068 0.16 1 911 88 88 ILE CB C 39.827 0.16 1 912 88 88 ILE CG1 C 26.000 0.16 1 913 88 88 ILE CG2 C 18.115 0.16 1 914 88 88 ILE CD1 C 14.300 0.16 1 915 88 88 ILE N N 120.175 0.13 1 916 89 89 GLY H H 7.237 0.006 1 917 89 89 GLY HA2 H 3.894 0.006 2 918 89 89 GLY HA3 H 4.417 0.006 2 919 89 89 GLY CA C 46.084 0.16 1 920 89 89 GLY N N 108.028 0.13 1 921 90 90 TRP H H 9.234 0.006 1 922 90 90 TRP HA H 5.214 0.006 1 923 90 90 TRP HB2 H 2.883 0.006 2 924 90 90 TRP HB3 H 2.520 0.006 2 925 90 90 TRP HD1 H 6.903 0.006 1 926 90 90 TRP HE1 H 10.069 0.006 1 927 90 90 TRP HE3 H 7.272 0.006 1 928 90 90 TRP HZ2 H 7.350 0.006 1 929 90 90 TRP HZ3 H 6.849 0.006 1 930 90 90 TRP HH2 H 6.902 0.006 1 931 90 90 TRP CA C 57.922 0.16 1 932 90 90 TRP CB C 35.848 0.16 1 933 90 90 TRP CD1 C 127.317 0.16 1 934 90 90 TRP CE3 C 120.755 0.16 1 935 90 90 TRP CZ2 C 115.722 0.16 1 936 90 90 TRP CZ3 C 122.421 0.16 1 937 90 90 TRP CH2 C 124.658 0.16 1 938 90 90 TRP N N 115.373 0.13 1 939 90 90 TRP NE1 N 128.514 0.13 1 940 91 91 ASP H H 9.127 0.006 1 941 91 91 ASP HA H 5.721 0.006 1 942 91 91 ASP HB2 H 2.576 0.006 2 943 91 91 ASP HB3 H 1.983 0.006 2 944 91 91 ASP CA C 54.299 0.16 1 945 91 91 ASP CB C 42.900 0.16 1 946 91 91 ASP N N 121.465 0.13 1 947 92 92 LYS H H 9.374 0.006 1 948 92 92 LYS HA H 4.849 0.006 1 949 92 92 LYS HB2 H 1.566 0.006 2 950 92 92 LYS HB3 H 1.122 0.006 2 951 92 92 LYS HG2 H 1.014 0.006 2 952 92 92 LYS HG3 H 1.014 0.006 2 953 92 92 LYS HD2 H 1.010 0.006 2 954 92 92 LYS HD3 H 1.010 0.006 2 955 92 92 LYS HE2 H 2.892 0.006 2 956 92 92 LYS HE3 H 2.892 0.006 2 957 92 92 LYS CA C 55.367 0.16 1 958 92 92 LYS CB C 37.035 0.16 1 959 92 92 LYS CG C 23.038 0.16 1 960 92 92 LYS CD C 26.653 0.16 1 961 92 92 LYS CE C 42.542 0.16 1 962 92 92 LYS N N 120.982 0.13 1 963 93 93 TYR H H 7.840 0.006 1 964 93 93 TYR HA H 5.279 0.006 1 965 93 93 TYR HB2 H 2.071 0.006 2 966 93 93 TYR HB3 H 1.732 0.006 2 967 93 93 TYR HD1 H 6.776 0.006 3 968 93 93 TYR HD2 H 6.776 0.006 3 969 93 93 TYR HE1 H 6.190 0.006 3 970 93 93 TYR HE2 H 6.190 0.006 3 971 93 93 TYR CA C 55.940 0.16 1 972 93 93 TYR CB C 39.898 0.16 1 973 93 93 TYR CD2 C 133.853 0.16 3 974 93 93 TYR CE2 C 118.144 0.16 3 975 93 93 TYR N N 118.204 0.13 1 976 94 94 PHE H H 9.448 0.006 1 977 94 94 PHE HA H 5.810 0.006 1 978 94 94 PHE HB2 H 2.693 0.006 2 979 94 94 PHE HB3 H 2.738 0.006 2 980 94 94 PHE HD1 H 6.956 0.006 3 981 94 94 PHE HD2 H 6.956 0.006 3 982 94 94 PHE HE1 H 6.988 0.006 3 983 94 94 PHE HE2 H 6.988 0.006 3 984 94 94 PHE HZ H 7.101 0.006 1 985 94 94 PHE CA C 56.340 0.16 1 986 94 94 PHE CB C 43.479 0.16 1 987 94 94 PHE CD2 C 132.634 0.16 3 988 94 94 PHE CE2 C 131.937 0.16 3 989 94 94 PHE CZ C 130.549 0.16 1 990 94 94 PHE N N 117.039 0.13 1 991 95 95 GLU H H 9.395 0.006 1 992 95 95 GLU HA H 4.855 0.006 1 993 95 95 GLU HB2 H 2.052 0.006 2 994 95 95 GLU HB3 H 1.936 0.006 2 995 95 95 GLU HG2 H 1.645 0.006 2 996 95 95 GLU HG3 H 1.719 0.006 2 997 95 95 GLU CA C 54.866 0.16 1 998 95 95 GLU CB C 33.890 0.16 1 999 95 95 GLU CG C 37.335 0.16 1 1000 95 95 GLU N N 122.322 0.13 1 1001 96 96 ILE H H 9.298 0.006 1 1002 96 96 ILE HA H 4.629 0.006 1 1003 96 96 ILE HB H 1.635 0.006 1 1004 96 96 ILE HG12 H 0.821 0.006 2 1005 96 96 ILE HG13 H 1.447 0.006 2 1006 96 96 ILE HG2 H 0.743 0.006 1 1007 96 96 ILE HD1 H 0.723 0.006 1 1008 96 96 ILE CA C 58.571 0.16 1 1009 96 96 ILE CB C 44.206 0.16 1 1010 96 96 ILE CG1 C 29.040 0.16 1 1011 96 96 ILE CG2 C 19.521 0.16 1 1012 96 96 ILE CD1 C 16.918 0.16 1 1013 96 96 ILE N N 124.779 0.13 1 1014 97 97 PRO HA H 4.554 0.006 1 1015 97 97 PRO HB2 H 2.359 0.006 2 1016 97 97 PRO HB3 H 1.977 0.006 2 1017 97 97 PRO HG2 H 1.968 0.006 2 1018 97 97 PRO HG3 H 2.156 0.006 2 1019 97 97 PRO HD2 H 3.926 0.006 2 1020 97 97 PRO HD3 H 3.288 0.006 2 1021 97 97 PRO CA C 63.286 0.16 1 1022 97 97 PRO CB C 31.647 0.16 1 1023 97 97 PRO CG C 28.889 0.16 1 1024 97 97 PRO CD C 51.728 0.16 1 1025 98 98 MET H H 8.441 0.006 1 1026 98 98 MET HA H 3.785 0.006 1 1027 98 98 MET HB2 H 2.004 0.006 2 1028 98 98 MET HB3 H 1.748 0.006 2 1029 98 98 MET HG2 H 2.219 0.006 2 1030 98 98 MET HG3 H 2.219 0.006 2 1031 98 98 MET HE H 1.492 0.006 1 1032 98 98 MET CA C 60.531 0.16 1 1033 98 98 MET CB C 33.260 0.16 1 1034 98 98 MET CG C 35.626 0.16 1 1035 98 98 MET CE C 18.275 0.16 1 1036 98 98 MET N N 124.284 0.13 1 1037 99 99 ASP H H 8.722 0.006 1 1038 99 99 ASP HA H 4.476 0.006 1 1039 99 99 ASP HB2 H 2.712 0.006 2 1040 99 99 ASP HB3 H 2.576 0.006 2 1041 99 99 ASP CA C 55.636 0.16 1 1042 99 99 ASP CB C 40.444 0.16 1 1043 99 99 ASP N N 113.716 0.13 1 1044 100 100 ALA H H 7.428 0.006 1 1045 100 100 ALA HA H 4.403 0.006 1 1046 100 100 ALA HB H 1.462 0.006 1 1047 100 100 ALA CA C 52.322 0.16 1 1048 100 100 ALA CB C 20.921 0.16 1 1049 100 100 ALA N N 117.791 0.13 1 1050 101 101 LEU H H 7.063 0.006 1 1051 101 101 LEU HA H 4.441 0.006 1 1052 101 101 LEU HB2 H 2.169 0.006 2 1053 101 101 LEU HB3 H 2.023 0.006 2 1054 101 101 LEU HG H 1.668 0.006 1 1055 101 101 LEU HD1 H 1.153 0.006 2 1056 101 101 LEU HD2 H 0.907 0.006 2 1057 101 101 LEU CA C 54.372 0.16 1 1058 101 101 LEU CB C 43.464 0.16 1 1059 101 101 LEU CG C 27.212 0.16 1 1060 101 101 LEU CD1 C 26.123 0.16 2 1061 101 101 LEU CD2 C 22.948 0.16 2 1062 101 101 LEU N N 117.260 0.13 1 1063 102 102 GLN H H 9.006 0.006 1 1064 102 102 GLN HA H 3.831 0.006 1 1065 102 102 GLN HB2 H 1.864 0.006 2 1066 102 102 GLN HB3 H 1.834 0.006 2 1067 102 102 GLN HG2 H 2.259 0.006 2 1068 102 102 GLN HG3 H 2.198 0.006 2 1069 102 102 GLN HE21 H 6.744 0.006 2 1070 102 102 GLN HE22 H 7.298 0.006 2 1071 102 102 GLN CA C 58.069 0.16 1 1072 102 102 GLN CB C 30.266 0.16 1 1073 102 102 GLN CG C 34.068 0.16 1 1074 102 102 GLN N N 118.762 0.13 1 1075 102 102 GLN NE2 N 110.473 0.13 1 1076 103 103 ASP H H 7.915 0.006 1 1077 103 103 ASP HA H 4.389 0.006 1 1078 103 103 ASP HB2 H 2.640 0.006 2 1079 103 103 ASP HB3 H 2.640 0.006 2 1080 103 103 ASP CA C 52.518 0.16 1 1081 103 103 ASP CB C 41.524 0.16 1 1082 103 103 ASP N N 115.635 0.13 1 1083 104 104 ASN H H 7.930 0.006 1 1084 104 104 ASN HA H 4.268 0.006 1 1085 104 104 ASN HB2 H 2.351 0.006 2 1086 104 104 ASN HB3 H 2.218 0.006 2 1087 104 104 ASN HD21 H 6.577 0.006 2 1088 104 104 ASN HD22 H 7.165 0.006 2 1089 104 104 ASN CA C 51.699 0.16 1 1090 104 104 ASN CB C 35.783 0.16 1 1091 104 104 ASN N N 116.584 0.13 1 1092 104 104 ASN ND2 N 108.835 0.13 1 1093 105 105 SER H H 7.787 0.006 1 1094 105 105 SER HA H 5.201 0.006 1 1095 105 105 SER HB2 H 3.351 0.006 2 1096 105 105 SER HB3 H 3.673 0.006 2 1097 105 105 SER CA C 57.800 0.16 1 1098 105 105 SER CB C 66.764 0.16 1 1099 105 105 SER N N 113.212 0.13 1 1100 106 106 ILE H H 8.896 0.006 1 1101 106 106 ILE HA H 4.929 0.006 1 1102 106 106 ILE HB H 1.704 0.006 1 1103 106 106 ILE HG12 H 0.425 0.006 1 1104 106 106 ILE HG13 H 0.425 0.006 1 1105 106 106 ILE HG2 H 0.931 0.006 1 1106 106 106 ILE HD1 H 0.864 0.006 1 1107 106 106 ILE CA C 57.011 0.16 1 1108 106 106 ILE CB C 42.277 0.16 1 1109 106 106 ILE CG1 C 27.218 0.16 1 1110 106 106 ILE CG2 C 17.533 0.16 1 1111 106 106 ILE CD1 C 15.392 0.16 1 1112 106 106 ILE N N 116.188 0.13 1 1113 107 107 GLN H H 7.300 0.006 1 1114 107 107 GLN HA H 4.264 0.006 1 1115 107 107 GLN HB2 H 1.814 0.006 2 1116 107 107 GLN HB3 H 1.814 0.006 2 1117 107 107 GLN HG2 H 1.892 0.006 2 1118 107 107 GLN HG3 H 1.892 0.006 2 1119 107 107 GLN HE21 H 7.013 0.006 2 1120 107 107 GLN HE22 H 7.639 0.006 2 1121 107 107 GLN CA C 55.521 0.16 1 1122 107 107 GLN CB C 33.421 0.16 1 1123 107 107 GLN CG C 34.253 0.16 1 1124 107 107 GLN N N 122.090 0.13 1 1125 107 107 GLN NE2 N 111.941 0.13 1 1126 108 108 ILE H H 8.609 0.006 1 1127 108 108 ILE HA H 4.322 0.006 1 1128 108 108 ILE HB H 1.073 0.006 1 1129 108 108 ILE HG12 H 1.222 0.006 2 1130 108 108 ILE HG2 H 0.570 0.006 1 1131 108 108 ILE HD1 H 0.286 0.006 1 1132 108 108 ILE CA C 60.122 0.16 1 1133 108 108 ILE CB C 41.073 0.16 1 1134 108 108 ILE CG1 C 27.468 0.16 1 1135 108 108 ILE CG2 C 18.209 0.16 1 1136 108 108 ILE CD1 C 13.893 0.16 1 1137 108 108 ILE N N 125.164 0.13 1 1138 109 109 LYS H H 8.217 0.006 1 1139 109 109 LYS HA H 5.194 0.006 1 1140 109 109 LYS HB2 H 1.063 0.006 2 1141 109 109 LYS HB3 H 0.937 0.006 2 1142 109 109 LYS HG2 H 0.497 0.006 2 1143 109 109 LYS HG3 H 0.917 0.006 2 1144 109 109 LYS HD2 H 0.521 0.006 2 1145 109 109 LYS HD3 H 1.031 0.006 2 1146 109 109 LYS HE2 H 2.130 0.006 2 1147 109 109 LYS HE3 H 2.741 0.006 2 1148 109 109 LYS CA C 54.037 0.16 1 1149 109 109 LYS CB C 36.354 0.16 1 1150 109 109 LYS CG C 24.794 0.16 1 1151 109 109 LYS CD C 30.662 0.16 1 1152 109 109 LYS CE C 41.929 0.16 1 1153 109 109 LYS N N 122.025 0.13 1 1154 110 110 ALA H H 8.799 0.006 1 1155 110 110 ALA HA H 5.240 0.006 1 1156 110 110 ALA HB H 1.406 0.006 1 1157 110 110 ALA CA C 51.612 0.16 1 1158 110 110 ALA CB C 23.576 0.16 1 1159 110 110 ALA N N 120.594 0.13 1 1160 111 111 LEU H H 8.338 0.006 1 1161 111 111 LEU HA H 3.512 0.006 1 1162 111 111 LEU HB2 H 0.927 0.006 2 1163 111 111 LEU HB3 H 1.478 0.006 2 1164 111 111 LEU HG H 1.046 0.006 1 1165 111 111 LEU HD1 H 0.069 0.006 2 1166 111 111 LEU HD2 H 0.385 0.006 2 1167 111 111 LEU CA C 55.346 0.16 1 1168 111 111 LEU CB C 45.286 0.16 1 1169 111 111 LEU CG C 26.741 0.16 1 1170 111 111 LEU CD1 C 22.931 0.16 2 1171 111 111 LEU CD2 C 25.430 0.16 2 1172 111 111 LEU N N 121.646 0.13 1 1173 112 112 SER H H 8.781 0.006 1 1174 112 112 SER HA H 4.696 0.006 1 1175 112 112 SER HB2 H 3.718 0.006 2 1176 112 112 SER HB3 H 3.798 0.006 2 1177 112 112 SER CA C 57.812 0.16 1 1178 112 112 SER CB C 63.515 0.16 1 1179 112 112 SER N N 120.259 0.13 1 1180 113 113 SER H H 7.714 0.006 1 1181 113 113 SER HA H 4.376 0.006 1 1182 113 113 SER HB2 H 3.820 0.006 2 1183 113 113 SER HB3 H 3.820 0.006 2 1184 113 113 SER CA C 57.787 0.16 1 1185 113 113 SER CB C 64.507 0.16 1 1186 113 113 SER N N 111.196 0.13 1 1187 114 114 GLY H H 8.604 0.006 1 1188 114 114 GLY HA2 H 3.710 0.006 2 1189 114 114 GLY HA3 H 3.981 0.006 2 1190 114 114 GLY CA C 47.633 0.16 1 1191 114 114 GLY N N 109.379 0.13 1 1192 115 115 THR H H 8.563 0.006 1 1193 115 115 THR HA H 4.197 0.006 1 1194 115 115 THR HB H 4.498 0.006 1 1195 115 115 THR HG2 H 1.084 0.006 1 1196 115 115 THR CA C 60.982 0.16 1 1197 115 115 THR CB C 69.092 0.16 1 1198 115 115 THR CG2 C 21.743 0.16 1 1199 115 115 THR N N 114.961 0.13 1 1200 116 116 THR H H 8.165 0.006 1 1201 116 116 THR HA H 4.291 0.006 1 1202 116 116 THR HB H 4.281 0.006 1 1203 116 116 THR HG2 H 1.211 0.006 1 1204 116 116 THR CA C 63.325 0.16 1 1205 116 116 THR CB C 70.133 0.16 1 1206 116 116 THR CG2 C 22.082 0.16 1 1207 116 116 THR N N 118.347 0.13 1 1208 117 117 PHE H H 8.743 0.006 1 1209 117 117 PHE HA H 4.750 0.006 1 1210 117 117 PHE HB2 H 2.129 0.006 2 1211 117 117 PHE HB3 H 2.732 0.006 2 1212 117 117 PHE HD1 H 6.842 0.006 3 1213 117 117 PHE HD2 H 6.842 0.006 3 1214 117 117 PHE HE1 H 6.986 0.006 3 1215 117 117 PHE HE2 H 6.986 0.006 3 1216 117 117 PHE CA C 57.862 0.16 1 1217 117 117 PHE CB C 41.858 0.16 1 1218 117 117 PHE CD1 C 132.082 0.16 3 1219 117 117 PHE CE1 C 131.700 0.16 3 1220 117 117 PHE N N 124.654 0.13 1 1221 118 118 VAL H H 8.982 0.006 1 1222 118 118 VAL HA H 4.172 0.006 1 1223 118 118 VAL HB H 1.655 0.006 1 1224 118 118 VAL HG1 H 0.710 0.006 2 1225 118 118 VAL HG2 H 0.759 0.006 2 1226 118 118 VAL CA C 61.661 0.16 1 1227 118 118 VAL CB C 33.699 0.16 1 1228 118 118 VAL CG1 C 22.335 0.16 2 1229 118 118 VAL CG2 C 21.948 0.16 2 1230 118 118 VAL N N 120.346 0.13 1 1231 119 119 TYR H H 8.596 0.006 1 1232 119 119 TYR HA H 4.816 0.006 1 1233 119 119 TYR HB2 H 3.025 0.006 2 1234 119 119 TYR HB3 H 2.778 0.006 2 1235 119 119 TYR HD1 H 6.892 0.006 3 1236 119 119 TYR HD2 H 6.892 0.006 3 1237 119 119 TYR HE1 H 6.606 0.006 3 1238 119 119 TYR HE2 H 6.606 0.006 3 1239 119 119 TYR CA C 57.229 0.16 1 1240 119 119 TYR CB C 41.474 0.16 1 1241 119 119 TYR CD1 C 133.637 0.16 3 1242 119 119 TYR CE1 C 118.994 0.16 3 1243 119 119 TYR N N 122.700 0.13 1 1244 120 120 SER H H 8.896 0.006 1 1245 120 120 SER HA H 4.787 0.006 1 1246 120 120 SER HB2 H 3.486 0.006 2 1247 120 120 SER HB3 H 4.367 0.006 2 1248 120 120 SER CA C 58.372 0.16 1 1249 120 120 SER CB C 65.952 0.16 1 1250 120 120 SER N N 115.100 0.13 1 1251 121 121 GLN H H 9.890 0.006 1 1252 121 121 GLN HA H 4.477 0.006 1 1253 121 121 GLN HB2 H 2.181 0.006 2 1254 121 121 GLN HB3 H 1.894 0.006 2 1255 121 121 GLN HG2 H 2.257 0.006 2 1256 121 121 GLN HG3 H 2.593 0.006 2 1257 121 121 GLN HE21 H 7.925 0.006 2 1258 121 121 GLN HE22 H 7.974 0.006 2 1259 121 121 GLN CA C 55.807 0.16 1 1260 121 121 GLN CB C 29.004 0.16 1 1261 121 121 GLN CG C 34.055 0.16 1 1262 121 121 GLN N N 120.667 0.13 1 1263 121 121 GLN NE2 N 114.161 0.13 1 1264 122 122 LYS H H 8.490 0.006 1 1265 122 122 LYS HA H 4.689 0.006 1 1266 122 122 LYS HB2 H 1.297 0.006 2 1267 122 122 LYS HB3 H 1.762 0.006 2 1268 122 122 LYS HG2 H 1.056 0.006 2 1269 122 122 LYS HG3 H 1.056 0.006 2 1270 122 122 LYS HD2 H 1.468 0.006 2 1271 122 122 LYS HD3 H 1.538 0.006 2 1272 122 122 LYS HE2 H 2.851 0.006 2 1273 122 122 LYS HE3 H 2.851 0.006 2 1274 122 122 LYS CA C 55.656 0.16 1 1275 122 122 LYS CB C 33.583 0.16 1 1276 122 122 LYS CG C 25.419 0.16 1 1277 122 122 LYS CD C 29.693 0.16 1 1278 122 122 LYS CE C 41.857 0.16 1 1279 122 122 LYS N N 124.483 0.13 1 1280 123 123 ILE H H 8.619 0.006 1 1281 123 123 ILE HA H 4.537 0.006 1 1282 123 123 ILE HB H 1.921 0.006 1 1283 123 123 ILE HG12 H 1.065 0.006 2 1284 123 123 ILE HG13 H 1.344 0.006 2 1285 123 123 ILE HG2 H 0.726 0.006 1 1286 123 123 ILE HD1 H 0.622 0.006 1 1287 123 123 ILE CA C 57.407 0.16 1 1288 123 123 ILE CB C 38.308 0.16 1 1289 123 123 ILE CG1 C 26.982 0.16 1 1290 123 123 ILE CG2 C 17.826 0.16 1 1291 123 123 ILE CD1 C 11.977 0.16 1 1292 123 123 ILE N N 125.688 0.13 1 1293 124 124 ASP H H 8.478 0.006 1 1294 124 124 ASP HA H 4.981 0.006 1 1295 124 124 ASP HB2 H 2.487 0.006 2 1296 124 124 ASP HB3 H 2.648 0.006 2 1297 124 124 ASP CA C 54.125 0.16 1 1298 124 124 ASP CB C 43.230 0.16 1 1299 124 124 ASP N N 126.406 0.13 1 1300 125 125 PHE H H 7.887 0.006 1 1301 125 125 PHE HA H 5.054 0.006 1 1302 125 125 PHE HB2 H 3.083 0.006 2 1303 125 125 PHE HB3 H 2.651 0.006 2 1304 125 125 PHE HD1 H 6.683 0.006 3 1305 125 125 PHE HD2 H 6.683 0.006 3 1306 125 125 PHE HE1 H 6.841 0.006 3 1307 125 125 PHE HE2 H 6.841 0.006 3 1308 125 125 PHE HZ H 7.135 0.006 1 1309 125 125 PHE CA C 55.698 0.16 1 1310 125 125 PHE CB C 42.598 0.16 1 1311 125 125 PHE CD2 C 133.008 0.16 3 1312 125 125 PHE CE2 C 131.324 0.16 3 1313 125 125 PHE CZ C 129.734 0.16 1 1314 125 125 PHE N N 114.803 0.13 1 1315 126 126 GLU H H 9.213 0.006 1 1316 126 126 GLU HA H 4.607 0.006 1 1317 126 126 GLU HB2 H 1.744 0.006 2 1318 126 126 GLU HB3 H 2.059 0.006 2 1319 126 126 GLU HG2 H 2.166 0.006 2 1320 126 126 GLU HG3 H 2.166 0.006 2 1321 126 126 GLU CA C 54.591 0.16 1 1322 126 126 GLU CB C 33.121 0.16 1 1323 126 126 GLU CG C 36.619 0.16 1 1324 126 126 GLU N N 118.039 0.13 1 1325 127 127 ARG H H 8.413 0.006 1 1326 127 127 ARG HA H 4.955 0.006 1 1327 127 127 ARG HB2 H 2.139 0.006 2 1328 127 127 ARG HB3 H 1.611 0.006 2 1329 127 127 ARG HG2 H 1.696 0.006 2 1330 127 127 ARG HG3 H 1.696 0.006 2 1331 127 127 ARG HD2 H 3.161 0.006 2 1332 127 127 ARG HD3 H 3.331 0.006 2 1333 127 127 ARG HE H 7.566 0.006 1 1334 127 127 ARG CA C 55.330 0.16 1 1335 127 127 ARG CB C 34.180 0.16 1 1336 127 127 ARG CG C 27.336 0.16 1 1337 127 127 ARG CD C 44.825 0.16 1 1338 127 127 ARG N N 119.397 0.13 1 1339 127 127 ARG NE N 85.797 0.13 1 1340 128 128 GLU H H 7.416 0.006 1 1341 128 128 GLU HA H 3.993 0.006 1 1342 128 128 GLU HB2 H 1.826 0.006 2 1343 128 128 GLU HB3 H 1.826 0.006 2 1344 128 128 GLU HG2 H 2.084 0.006 2 1345 128 128 GLU HG3 H 2.144 0.006 2 1346 128 128 GLU CA C 58.052 0.16 1 1347 128 128 GLU CB C 32.509 0.16 1 1348 128 128 GLU CG C 36.958 0.16 1 1349 128 128 GLU N N 123.092 0.13 1 stop_ save_