data_7105 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments for SRY.B in complex with 16-mer DNA ; _BMRB_accession_number 7105 _BMRB_flat_file_name bmr7105.str _Entry_type original _Submission_date 2006-05-09 _Accession_date 2006-05-09 _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 Stott Katherine . . 2 Tang George S. . 3 Lee Keng-Boon . . 4 Thomas Jean O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1377 "13C chemical shifts" 619 "15N chemical shifts" 163 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2006-08-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of a Complex of Tandem HMG Boxes and DNA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16813837 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stott Katherine . . 2 Tang George S.F. . 3 Lee Keng-Boon . . 4 Thomas Jean O. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 360 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 90 _Page_last 104 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SRY.B in complex with 16-mer DNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SRY.B in complex with 16-mer DNA' $SRY.B 'SRY.B in complex with 16-mer DNA strand 1' $16-mer_DNA_1 'SRY.B in complex with 16-mer DNA strand 2' $16-mer_DNA_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SRY.B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SRY.B _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; VQDRVKRPMNAFIVWSRDQR RKMALENPRMRNSEISKQLG YQWKMLTEAEKWPFFQEAQK LQAMHREKYPNYKYRKGETK KKFKDPNAPKRPPSAFFLFC SEYRPKIKGEHPGLSIGDVA KKLGEMWNNTAADDKQPYEK KAAKLKEKYEKDIAAYRAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 VAL 2 2 GLN 3 3 ASP 4 4 ARG 5 5 VAL 6 6 LYS 7 7 ARG 8 8 PRO 9 9 MET 10 10 ASN 11 11 ALA 12 12 PHE 13 13 ILE 14 14 VAL 15 15 TRP 16 16 SER 17 17 ARG 18 18 ASP 19 19 GLN 20 20 ARG 21 21 ARG 22 22 LYS 23 23 MET 24 24 ALA 25 25 LEU 26 26 GLU 27 27 ASN 28 28 PRO 29 29 ARG 30 30 MET 31 31 ARG 32 32 ASN 33 33 SER 34 34 GLU 35 35 ILE 36 36 SER 37 37 LYS 38 38 GLN 39 39 LEU 40 40 GLY 41 41 TYR 42 42 GLN 43 43 TRP 44 44 LYS 45 45 MET 46 46 LEU 47 47 THR 48 48 GLU 49 49 ALA 50 50 GLU 51 51 LYS 52 52 TRP 53 53 PRO 54 54 PHE 55 55 PHE 56 56 GLN 57 57 GLU 58 58 ALA 59 59 GLN 60 60 LYS 61 61 LEU 62 62 GLN 63 63 ALA 64 64 MET 65 65 HIS 66 66 ARG 67 67 GLU 68 68 LYS 69 69 TYR 70 70 PRO 71 71 ASN 72 72 TYR 73 73 LYS 74 74 TYR 75 75 ARG 76 76 LYS 77 77 GLY 78 78 GLU 79 79 THR 80 80 LYS 81 81 LYS 82 82 LYS 83 83 PHE 84 84 LYS 85 85 ASP 86 86 PRO 87 87 ASN 88 88 ALA 89 89 PRO 90 90 LYS 91 91 ARG 92 92 PRO 93 93 PRO 94 94 SER 95 95 ALA 96 96 PHE 97 97 PHE 98 98 LEU 99 99 PHE 100 100 CYS 101 101 SER 102 102 GLU 103 103 TYR 104 104 ARG 105 105 PRO 106 106 LYS 107 107 ILE 108 108 LYS 109 109 GLY 110 110 GLU 111 111 HIS 112 112 PRO 113 113 GLY 114 114 LEU 115 115 SER 116 116 ILE 117 117 GLY 118 118 ASP 119 119 VAL 120 120 ALA 121 121 LYS 122 122 LYS 123 123 LEU 124 124 GLY 125 125 GLU 126 126 MET 127 127 TRP 128 128 ASN 129 129 ASN 130 130 THR 131 131 ALA 132 132 ALA 133 133 ASP 134 134 ASP 135 135 LYS 136 136 GLN 137 137 PRO 138 138 TYR 139 139 GLU 140 140 LYS 141 141 LYS 142 142 ALA 143 143 ALA 144 144 LYS 145 145 LEU 146 146 LYS 147 147 GLU 148 148 LYS 149 149 TYR 150 150 GLU 151 151 LYS 152 152 ASP 153 153 ILE 154 154 ALA 155 155 ALA 156 156 TYR 157 157 ARG 158 158 ALA 159 159 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2GZK "Structure Of A Complex Of Tandem Hmg Boxes And Dna" 100.00 159 100.00 100.00 1.04e-111 DBJ BAG51867 "unnamed protein product [Homo sapiens]" 52.83 176 100.00 100.00 4.09e-44 GB EGW08959 "TRAF family member-associated NF-kappa-B activator [Cricetulus griseus]" 52.83 427 97.62 98.81 3.79e-48 REF XP_004384214 "PREDICTED: high mobility group protein B1 isoform 2 [Trichechus manatus latirostris]" 52.83 176 100.00 100.00 5.25e-44 REF XP_004435356 "PREDICTED: high mobility group protein B1 isoform 3 [Ceratotherium simum simum]" 52.83 176 100.00 100.00 3.23e-44 REF XP_004680239 "PREDICTED: high mobility group protein B1 isoform X3 [Condylura cristata]" 52.83 176 100.00 100.00 3.37e-44 REF XP_005902227 "PREDICTED: high mobility group protein B1 isoform X3 [Bos mutus]" 52.83 176 100.00 100.00 3.68e-44 REF XP_007956028 "PREDICTED: high mobility group protein B1 isoform X2 [Orycteropus afer afer]" 52.83 176 100.00 100.00 9.19e-44 stop_ save_ save_16-mer_DNA_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common '16-mer DNA trand 1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence GGGATCTAAACAATGC loop_ _Residue_seq_code _Residue_label 1 DG 2 DG 3 DG 4 DA 5 DT 6 DC 7 DT 8 DA 9 DA 10 DA 11 DC 12 DA 13 DA 14 DT 15 DG 16 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_16-mer_DNA_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common '16-mer DNA strand 2' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence GCATTGTTTAGATCCC loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DA 4 DT 5 DT 6 DG 7 DT 8 DT 9 DT 10 DA 11 DG 12 DA 13 DT 14 DC 15 DC 16 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SRY.B Human 9606 Eukaryota Metazoa . . $16-mer_DNA_1 . . . . . . $16-mer_DNA_2 . . . . . . 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 $SRY.B 'recombinant technology' 'E. coli' . . . . $16-mer_DNA_1 'chemical synthesis' . . . . . $16-mer_DNA_2 'chemical synthesis' . . . . . 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 SRY.B 1 mM '[U-99% 13C; U-99% 15N]' 'Sodium phosphate' 10 mM . EDTA 1 mM . DTT 2 mM '[U-98% 2H]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HSQC' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D(H)CC(CO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D(H)CC(CO)NH-TOCSY _Sample_label $sample_1 save_ save_3D_TOCSY-15N-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY-15N-HSQC' _Sample_label $sample_1 save_ save_3D_NOESY-15N-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-15N-HSQC' _Sample_label $sample_1 save_ save_3D_HC(C)H-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(C)H-TOCSY' _Sample_label $sample_1 save_ save_3D_NOESY-13C-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-13C-HSQC' _Sample_label $sample_1 save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_[F1]-13C/15N-filtered_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [F1]-13C/15N-filtered TOCSY' _Sample_label $sample_1 save_ save_2D_[F1]-13C/15N-filtered_DQF_COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [F1]-13C/15N-filtered DQF COSY' _Sample_label $sample_1 save_ save_2D_[F1]-13C/15N-filtered_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [F1]-13C/15N-filtered NOESY' _Sample_label $sample_1 save_ save_3D_[F1]-13C/15N-filtered_NOESY-13C-HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [F1]-13C/15N-filtered NOESY-13C-HSQC' _Sample_label $sample_1 save_ save_2D_[F1,F2]-13C/15N-filtered_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [F1,F2]-13C/15N-filtered NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.1 pH temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'SRY.B in complex with 16-mer DNA' _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 1 1 VAL H H 7.989 0.006 1 2 1 1 VAL HA H 4.176 0.007 1 3 1 1 VAL HB H 2.096 0.002 1 4 1 1 VAL HG1 H 0.983 0.000 1 5 1 1 VAL HG2 H 0.983 0.000 1 6 1 1 VAL CA C 62.706 0.020 1 7 1 1 VAL CB C 32.947 0.000 1 8 1 1 VAL CG1 C 20.842 0.000 1 9 1 1 VAL CG2 C 20.842 0.000 1 10 1 1 VAL N N 120.323 0.000 1 11 2 2 GLN H H 8.529 0.004 1 12 2 2 GLN HA H 4.403 0.013 1 13 2 2 GLN HB2 H 2.125 0.008 2 14 2 2 GLN HB3 H 2.024 0.001 2 15 2 2 GLN HG2 H 2.398 0.003 1 16 2 2 GLN HE21 H 6.853 0.003 1 17 2 2 GLN HE22 H 7.598 0.004 1 18 2 2 GLN CA C 55.988 0.001 1 19 2 2 GLN CB C 29.821 0.066 1 20 2 2 GLN CG C 33.770 0.000 1 21 2 2 GLN N N 124.040 0.000 1 22 2 2 GLN NE2 N 111.519 0.055 1 23 3 3 ASP H H 8.457 0.002 1 24 3 3 ASP HA H 4.606 0.008 1 25 3 3 ASP HB2 H 2.680 0.000 2 26 3 3 ASP HB3 H 2.608 0.001 2 27 3 3 ASP CA C 54.575 0.019 1 28 3 3 ASP CB C 41.380 0.000 1 29 3 3 ASP N N 122.374 0.064 1 30 4 4 ARG H H 8.148 0.002 1 31 4 4 ARG HA H 4.389 0.007 1 32 4 4 ARG HB2 H 1.797 0.005 1 33 4 4 ARG HB3 H 1.797 0.005 1 34 4 4 ARG HG2 H 1.567 0.006 1 35 4 4 ARG HG3 H 1.567 0.006 1 36 4 4 ARG HD2 H 3.228 0.001 1 37 4 4 ARG HD3 H 3.228 0.001 1 38 4 4 ARG CA C 55.995 0.000 1 39 4 4 ARG CB C 31.552 0.001 1 40 4 4 ARG CG C 27.304 0.000 1 41 4 4 ARG CD C 43.455 0.000 1 42 4 4 ARG N N 121.101 0.047 1 43 5 5 VAL H H 8.348 0.004 1 44 5 5 VAL HA H 3.792 0.010 1 45 5 5 VAL HB H 1.788 0.003 1 46 5 5 VAL HG1 H 0.105 0.010 2 47 5 5 VAL HG2 H 0.603 0.006 2 48 5 5 VAL CA C 62.771 0.000 1 49 5 5 VAL CB C 32.227 0.078 1 50 5 5 VAL CG1 C 21.292 0.059 2 51 5 5 VAL CG2 C 21.351 0.012 2 52 5 5 VAL N N 125.592 0.024 1 53 6 6 LYS H H 8.265 0.002 1 54 6 6 LYS HA H 4.396 0.003 1 55 6 6 LYS HB2 H 1.761 0.009 1 56 6 6 LYS HB3 H 1.761 0.009 1 57 6 6 LYS HG2 H 1.503 0.002 1 58 6 6 LYS HG3 H 1.503 0.002 1 59 6 6 LYS HD2 H 1.607 0.004 1 60 6 6 LYS HD3 H 1.607 0.004 1 61 6 6 LYS HE2 H 3.083 0.000 1 62 6 6 LYS HE3 H 3.083 0.000 1 63 6 6 LYS CA C 56.415 0.000 1 64 6 6 LYS CB C 34.730 0.002 1 65 6 6 LYS CG C 25.581 0.000 1 66 6 6 LYS CD C 27.803 0.000 1 67 6 6 LYS CE C 42.466 0.000 1 68 6 6 LYS N N 127.469 0.000 1 69 7 7 ARG HA H 4.062 0.001 1 70 7 7 ARG HB2 H 1.804 0.000 1 71 7 7 ARG HB3 H 1.804 0.000 1 72 7 7 ARG HG2 H 1.743 0.026 2 73 7 7 ARG HG3 H 1.551 0.001 2 74 7 7 ARG CA C 55.156 0.000 1 75 7 7 ARG CB C 29.991 0.000 1 76 7 7 ARG CG C 26.298 0.100 1 77 8 8 PRO HA H 4.377 0.003 1 78 8 8 PRO HB2 H 1.717 0.000 1 79 8 8 PRO HB3 H 1.717 0.000 1 80 8 8 PRO HG2 H 1.724 0.000 2 81 8 8 PRO HG3 H 1.302 0.012 2 82 8 8 PRO HD2 H 3.337 0.001 2 83 8 8 PRO HD3 H 2.341 0.000 2 84 8 8 PRO CA C 61.798 0.000 1 85 8 8 PRO CB C 31.465 0.085 1 86 8 8 PRO CG C 26.928 0.005 1 87 8 8 PRO CD C 49.190 0.000 1 88 9 9 MET H H 7.904 0.007 1 89 9 9 MET HA H 4.127 0.002 1 90 9 9 MET HB2 H 1.894 0.010 2 91 9 9 MET HB3 H 1.622 0.005 2 92 9 9 MET HG2 H 2.650 0.000 2 93 9 9 MET HG3 H 2.656 0.008 2 94 9 9 MET HE H 2.041 0.008 1 95 9 9 MET CA C 56.705 0.000 1 96 9 9 MET CB C 36.622 0.100 1 97 9 9 MET CG C 33.197 0.129 1 98 9 9 MET CE C 17.400 0.026 1 99 9 9 MET N N 119.904 0.031 1 100 10 10 ASN H H 8.301 0.004 1 101 10 10 ASN HA H 4.592 0.022 1 102 10 10 ASN HB2 H 3.155 0.010 2 103 10 10 ASN HB3 H 3.165 0.000 2 104 10 10 ASN CA C 51.460 0.016 1 105 10 10 ASN CB C 38.358 0.085 1 106 10 10 ASN N N 119.147 0.035 1 107 11 11 ALA H H 8.605 0.010 1 108 11 11 ALA HA H 3.523 0.007 1 109 11 11 ALA HB H 0.612 0.011 1 110 11 11 ALA C C 177.445 0.000 1 111 11 11 ALA CA C 56.158 0.031 1 112 11 11 ALA CB C 19.507 0.050 1 113 11 11 ALA N N 117.218 0.051 1 114 12 12 PHE H H 7.152 0.006 1 115 12 12 PHE HA H 2.641 0.000 1 116 12 12 PHE HB2 H 2.407 0.012 1 117 12 12 PHE HB3 H 2.407 0.012 1 118 12 12 PHE HD1 H 7.530 0.000 1 119 12 12 PHE HD2 H 7.530 0.000 1 120 12 12 PHE HE1 H 7.687 0.015 1 121 12 12 PHE HE2 H 7.687 0.015 1 122 12 12 PHE HZ H 7.100 0.000 1 123 12 12 PHE CA C 59.777 0.039 1 124 12 12 PHE CB C 38.168 0.002 1 125 12 12 PHE CD1 C 131.717 0.000 1 126 12 12 PHE CD2 C 131.717 0.000 1 127 12 12 PHE CE1 C 129.902 0.064 1 128 12 12 PHE CE2 C 129.902 0.064 1 129 12 12 PHE CZ C 132.458 0.000 1 130 12 12 PHE N N 113.321 0.059 1 131 13 13 ILE H H 7.665 0.001 1 132 13 13 ILE HA H 2.804 0.005 1 133 13 13 ILE HB H 1.686 0.009 1 134 13 13 ILE HG12 H 1.110 0.016 2 135 13 13 ILE HG13 H 0.598 0.009 2 136 13 13 ILE HG2 H 0.176 0.006 1 137 13 13 ILE HD1 H -1.080 0.007 1 138 13 13 ILE CA C 61.199 0.002 1 139 13 13 ILE CB C 34.299 0.055 1 140 13 13 ILE CG1 C 25.606 0.187 1 141 13 13 ILE CG2 C 17.803 0.058 1 142 13 13 ILE CD1 C 4.937 0.047 1 143 13 13 ILE N N 123.232 0.000 1 144 14 14 VAL H H 8.418 0.008 1 145 14 14 VAL HA H 3.380 0.006 1 146 14 14 VAL HB H 2.149 0.009 1 147 14 14 VAL HG1 H 0.896 0.008 2 148 14 14 VAL HG2 H 1.119 0.007 2 149 14 14 VAL CA C 66.953 0.001 1 150 14 14 VAL CB C 32.110 0.076 1 151 14 14 VAL CG1 C 23.829 0.006 2 152 14 14 VAL CG2 C 22.306 0.037 2 153 14 14 VAL N N 118.454 0.067 1 154 15 15 TRP H H 7.674 0.000 1 155 15 15 TRP HA H 3.643 0.007 1 156 15 15 TRP HB2 H 2.765 0.005 2 157 15 15 TRP HB3 H 2.403 0.000 2 158 15 15 TRP HD1 H 5.758 0.008 1 159 15 15 TRP HE1 H 10.219 0.003 1 160 15 15 TRP HE3 H 6.800 0.000 1 161 15 15 TRP HZ2 H 7.372 0.010 1 162 15 15 TRP HZ3 H 7.366 0.004 1 163 15 15 TRP HH2 H 7.032 0.000 1 164 15 15 TRP C C 176.402 0.000 1 165 15 15 TRP CA C 60.894 0.022 1 166 15 15 TRP CB C 29.321 0.045 1 167 15 15 TRP CD1 C 128.171 0.105 1 168 15 15 TRP CE3 C 120.464 0.060 1 169 15 15 TRP CZ2 C 113.802 0.043 1 170 15 15 TRP CZ3 C 124.251 0.006 1 171 15 15 TRP CH2 C 122.262 0.000 1 172 15 15 TRP N N 120.354 0.084 1 173 15 15 TRP NE1 N 130.069 0.026 1 174 16 16 SER H H 8.414 0.003 1 175 16 16 SER HA H 2.824 0.009 1 176 16 16 SER HB2 H 3.205 0.002 2 177 16 16 SER HB3 H 2.958 0.000 2 178 16 16 SER HG H 4.379 0.021 1 179 16 16 SER CA C 61.215 0.016 1 180 16 16 SER CB C 63.065 0.133 1 181 16 16 SER N N 111.022 0.051 1 182 17 17 ARG H H 7.205 0.002 1 183 17 17 ARG HA H 3.741 0.008 1 184 17 17 ARG HB2 H 1.818 0.009 1 185 17 17 ARG HB3 H 1.818 0.009 1 186 17 17 ARG HG2 H 1.853 0.007 2 187 17 17 ARG HG3 H 1.564 0.009 2 188 17 17 ARG HD2 H 3.116 0.007 2 189 17 17 ARG HD3 H 3.117 0.009 2 190 17 17 ARG CA C 60.707 0.025 1 191 17 17 ARG CB C 29.811 0.040 1 192 17 17 ARG CG C 26.814 0.052 1 193 17 17 ARG CD C 44.240 0.056 1 194 17 17 ARG N N 121.971 0.001 1 195 18 18 ASP H H 7.707 0.005 1 196 18 18 ASP HA H 4.496 0.006 1 197 18 18 ASP HB2 H 2.565 0.021 1 198 18 18 ASP HB3 H 2.565 0.021 1 199 18 18 ASP CA C 56.283 0.052 1 200 18 18 ASP CB C 41.011 0.001 1 201 18 18 ASP N N 116.016 0.001 1 202 19 19 GLN H H 6.605 0.003 1 203 19 19 GLN HA H 3.713 0.006 1 204 19 19 GLN HB2 H 1.317 0.003 2 205 19 19 GLN HB3 H 0.692 0.000 2 206 19 19 GLN HG2 H 1.480 0.007 2 207 19 19 GLN HG3 H 0.929 0.002 2 208 19 19 GLN HE21 H 6.650 0.000 1 209 19 19 GLN HE22 H 7.089 0.000 1 210 19 19 GLN CA C 57.360 0.024 1 211 19 19 GLN CB C 28.049 0.050 1 212 19 19 GLN CG C 31.293 0.017 1 213 19 19 GLN N N 117.653 0.104 1 214 19 19 GLN NE2 N 111.344 0.000 1 215 20 20 ARG H H 8.707 0.006 1 216 20 20 ARG HA H 3.545 0.005 1 217 20 20 ARG HB2 H 1.841 0.000 2 218 20 20 ARG HB3 H 1.662 0.000 2 219 20 20 ARG HG2 H 1.567 0.000 2 220 20 20 ARG HG3 H 1.424 0.000 2 221 20 20 ARG CA C 59.979 0.028 1 222 20 20 ARG CB C 30.629 0.198 1 223 20 20 ARG CG C 26.394 0.025 1 224 20 20 ARG N N 120.531 0.078 1 225 21 21 ARG H H 6.911 0.003 1 226 21 21 ARG HA H 3.998 0.007 1 227 21 21 ARG HB2 H 1.824 0.010 1 228 21 21 ARG HB3 H 1.824 0.010 1 229 21 21 ARG HG3 H 1.586 0.002 1 230 21 21 ARG HD2 H 3.195 0.003 1 231 21 21 ARG HD3 H 3.195 0.003 1 232 21 21 ARG CA C 59.120 0.000 1 233 21 21 ARG CB C 29.819 0.046 1 234 21 21 ARG CG C 27.774 0.048 1 235 21 21 ARG CD C 43.236 0.036 1 236 21 21 ARG N N 116.413 0.017 1 237 22 22 LYS H H 7.329 0.008 1 238 22 22 LYS HA H 3.917 0.004 1 239 22 22 LYS HB2 H 1.749 0.002 1 240 22 22 LYS HB3 H 1.749 0.002 1 241 22 22 LYS HG2 H 1.440 0.005 2 242 22 22 LYS HG3 H 1.258 0.002 2 243 22 22 LYS HD2 H 1.579 0.000 1 244 22 22 LYS HD3 H 1.579 0.000 1 245 22 22 LYS HE2 H 2.931 0.001 1 246 22 22 LYS HE3 H 2.931 0.001 1 247 22 22 LYS CA C 59.704 0.032 1 248 22 22 LYS CB C 32.756 0.040 1 249 22 22 LYS CG C 24.850 0.095 1 250 22 22 LYS CD C 29.790 0.004 1 251 22 22 LYS CE C 42.222 0.000 1 252 22 22 LYS N N 118.335 0.003 1 253 23 23 MET H H 8.139 0.001 1 254 23 23 MET HA H 4.071 0.005 1 255 23 23 MET HB2 H 2.166 0.010 2 256 23 23 MET HB3 H 1.878 0.001 2 257 23 23 MET HG2 H 2.637 0.006 2 258 23 23 MET HG3 H 2.501 0.005 2 259 23 23 MET HE H 2.014 0.007 1 260 23 23 MET CA C 59.128 0.000 1 261 23 23 MET CB C 32.921 0.088 1 262 23 23 MET CG C 33.260 0.041 1 263 23 23 MET CE C 17.356 0.007 1 264 23 23 MET N N 117.475 0.021 1 265 24 24 ALA H H 8.295 0.002 1 266 24 24 ALA HA H 4.041 0.014 1 267 24 24 ALA HB H 1.403 0.010 1 268 24 24 ALA CA C 54.853 0.011 1 269 24 24 ALA CB C 18.553 0.058 1 270 24 24 ALA N N 121.787 0.020 1 271 25 25 LEU H H 7.607 0.010 1 272 25 25 LEU HA H 4.073 0.006 1 273 25 25 LEU HB2 H 1.797 0.016 2 274 25 25 LEU HB3 H 1.587 0.004 2 275 25 25 LEU HG H 1.754 0.000 1 276 25 25 LEU HD1 H 0.865 0.003 2 277 25 25 LEU HD2 H 0.864 0.004 2 278 25 25 LEU CA C 57.263 0.000 1 279 25 25 LEU CB C 42.227 0.014 1 280 25 25 LEU CG C 26.878 0.000 1 281 25 25 LEU CD1 C 23.869 0.062 2 282 25 25 LEU CD2 C 24.830 0.021 2 283 25 25 LEU N N 117.025 0.044 1 284 26 26 GLU H H 7.608 0.001 1 285 26 26 GLU HA H 4.117 0.002 1 286 26 26 GLU HB2 H 2.044 0.001 2 287 26 26 GLU HB3 H 1.977 0.008 2 288 26 26 GLU HG2 H 2.479 0.001 2 289 26 26 GLU HG3 H 2.262 0.000 2 290 26 26 GLU CA C 57.769 0.000 1 291 26 26 GLU CB C 30.791 0.000 1 292 26 26 GLU CG C 36.754 0.000 1 293 26 26 GLU N N 115.923 0.036 1 294 27 27 ASN H H 7.615 0.002 1 295 27 27 ASN HA H 5.185 0.009 1 296 27 27 ASN HB2 H 2.907 0.012 2 297 27 27 ASN HB3 H 2.553 0.001 2 298 27 27 ASN HD21 H 7.353 0.000 1 299 27 27 ASN HD22 H 7.741 0.000 1 300 27 27 ASN CA C 51.001 0.039 1 301 27 27 ASN CB C 40.570 0.001 1 302 27 27 ASN N N 115.068 0.066 1 303 27 27 ASN ND2 N 115.836 0.000 1 304 28 28 PRO HA H 4.624 0.000 1 305 28 28 PRO HB2 H 2.404 0.001 2 306 28 28 PRO HB3 H 1.957 0.001 2 307 28 28 PRO HG2 H 2.041 0.000 2 308 28 28 PRO HG3 H 1.926 0.002 2 309 28 28 PRO HD2 H 3.629 0.004 2 310 28 28 PRO HD3 H 3.423 0.003 2 311 28 28 PRO CA C 64.662 0.000 1 312 28 28 PRO CB C 32.742 0.074 1 313 28 28 PRO CG C 27.317 0.109 1 314 28 28 PRO CD C 50.677 0.002 1 315 29 29 ARG H H 8.271 0.003 1 316 29 29 ARG HA H 4.337 0.010 1 317 29 29 ARG HB2 H 2.008 0.000 2 318 29 29 ARG HB3 H 1.793 0.003 2 319 29 29 ARG HG2 H 1.659 0.014 1 320 29 29 ARG HG3 H 1.659 0.014 1 321 29 29 ARG HD2 H 3.205 0.003 1 322 29 29 ARG HD3 H 3.205 0.003 1 323 29 29 ARG CA C 55.967 0.000 1 324 29 29 ARG CB C 29.855 0.062 1 325 29 29 ARG CG C 27.795 0.000 1 326 29 29 ARG CD C 43.214 0.000 1 327 29 29 ARG N N 114.870 0.038 1 328 30 30 MET H H 7.659 0.003 1 329 30 30 MET HA H 4.277 0.016 1 330 30 30 MET HB2 H 1.998 0.008 2 331 30 30 MET HB3 H 1.999 0.007 2 332 30 30 MET HG2 H 2.553 0.004 1 333 30 30 MET HG3 H 2.553 0.004 1 334 30 30 MET HE H 1.987 0.000 1 335 30 30 MET CA C 56.657 0.000 1 336 30 30 MET CB C 34.717 0.040 1 337 30 30 MET CG C 33.272 0.000 1 338 30 30 MET CE C 17.373 0.000 1 339 30 30 MET N N 121.061 0.032 1 340 31 31 ARG H H 8.854 0.001 1 341 31 31 ARG HA H 4.452 0.001 1 342 31 31 ARG HB2 H 2.130 0.005 2 343 31 31 ARG HB3 H 1.759 0.001 2 344 31 31 ARG HG2 H 1.833 0.001 1 345 31 31 ARG HG3 H 1.833 0.001 1 346 31 31 ARG HD2 H 3.254 0.002 1 347 31 31 ARG HD3 H 3.254 0.002 1 348 31 31 ARG CA C 55.975 0.000 1 349 31 31 ARG CB C 31.309 0.075 1 350 31 31 ARG CG C 27.799 0.000 1 351 31 31 ARG CD C 43.715 0.000 1 352 31 31 ARG N N 123.782 0.000 1 353 32 32 ASN HB2 H 2.000 0.000 1 354 32 32 ASN HB3 H 2.000 0.000 1 355 32 32 ASN C C 177.917 0.000 1 356 32 32 ASN CA C 57.859 0.000 1 357 32 32 ASN CB C 39.264 0.000 1 358 33 33 SER H H 8.589 0.002 1 359 33 33 SER HA H 4.033 0.013 1 360 33 33 SER HB2 H 3.723 0.000 1 361 33 33 SER HB3 H 3.723 0.000 1 362 33 33 SER HG H 4.192 0.021 1 363 33 33 SER CA C 61.704 0.043 1 364 33 33 SER CB C 61.115 0.000 1 365 33 33 SER N N 112.702 0.000 1 366 34 34 GLU H H 6.857 0.003 1 367 34 34 GLU HA H 4.138 0.008 1 368 34 34 GLU HB2 H 2.315 0.000 2 369 34 34 GLU HB3 H 2.215 0.019 2 370 34 34 GLU HG2 H 2.354 0.004 2 371 34 34 GLU HG3 H 2.358 0.010 2 372 34 34 GLU CA C 58.668 0.001 1 373 34 34 GLU CB C 29.881 0.124 1 374 34 34 GLU CG C 36.762 0.012 1 375 34 34 GLU N N 122.017 0.066 1 376 35 35 ILE H H 8.129 0.003 1 377 35 35 ILE HA H 3.665 0.007 1 378 35 35 ILE HB H 2.160 0.009 1 379 35 35 ILE HG12 H 1.669 0.000 2 380 35 35 ILE HG13 H 0.980 0.000 2 381 35 35 ILE HG2 H 1.001 0.001 1 382 35 35 ILE HD1 H 0.838 0.003 1 383 35 35 ILE CA C 66.117 0.029 1 384 35 35 ILE CB C 37.253 0.005 1 385 35 35 ILE CG1 C 29.295 0.000 1 386 35 35 ILE CG2 C 18.301 0.088 1 387 35 35 ILE CD1 C 12.522 0.000 1 388 35 35 ILE N N 122.054 0.031 1 389 36 36 SER H H 8.487 0.000 1 390 36 36 SER HA H 4.466 0.007 1 391 36 36 SER HB2 H 4.155 0.006 2 392 36 36 SER HB3 H 4.159 0.003 2 393 36 36 SER CA C 62.741 0.020 1 394 36 36 SER CB C 62.607 0.000 1 395 36 36 SER N N 115.046 0.000 1 396 37 37 LYS H H 7.319 0.004 1 397 37 37 LYS HA H 3.873 0.010 1 398 37 37 LYS HB2 H 2.130 0.000 2 399 37 37 LYS HB3 H 1.905 0.001 2 400 37 37 LYS HG2 H 1.587 0.008 1 401 37 37 LYS HG3 H 1.587 0.008 1 402 37 37 LYS HD2 H 1.774 0.000 1 403 37 37 LYS HD3 H 1.774 0.000 1 404 37 37 LYS HE2 H 2.992 0.001 1 405 37 37 LYS HE3 H 2.992 0.001 1 406 37 37 LYS CA C 60.297 0.069 1 407 37 37 LYS CB C 32.812 0.077 1 408 37 37 LYS CG C 26.082 0.031 1 409 37 37 LYS CD C 29.997 0.000 1 410 37 37 LYS CE C 42.493 0.000 1 411 37 37 LYS N N 118.714 0.083 1 412 38 38 GLN H H 7.830 0.004 1 413 38 38 GLN HA H 4.225 0.009 1 414 38 38 GLN HB2 H 2.299 0.000 2 415 38 38 GLN HB3 H 2.195 0.000 2 416 38 38 GLN HG2 H 2.588 0.001 2 417 38 38 GLN HG3 H 2.475 0.001 2 418 38 38 GLN HE21 H 6.827 0.000 1 419 38 38 GLN HE22 H 7.563 0.000 1 420 38 38 GLN CA C 58.747 0.006 1 421 38 38 GLN CB C 28.284 0.039 1 422 38 38 GLN CG C 33.765 0.010 1 423 38 38 GLN N N 118.512 0.070 1 424 38 38 GLN NE2 N 111.601 0.008 1 425 39 39 LEU H H 8.942 0.007 1 426 39 39 LEU HA H 4.416 0.000 1 427 39 39 LEU HB2 H 2.294 0.004 2 428 39 39 LEU HB3 H 1.702 0.006 2 429 39 39 LEU HG H 2.003 0.002 1 430 39 39 LEU HD1 H 0.554 0.008 2 431 39 39 LEU HD2 H 0.631 0.011 2 432 39 39 LEU C C 179.517 0.000 1 433 39 39 LEU CA C 58.183 0.000 1 434 39 39 LEU CB C 41.706 0.033 1 435 39 39 LEU CG C 26.312 0.000 1 436 39 39 LEU CD1 C 23.858 0.056 2 437 39 39 LEU CD2 C 26.830 0.032 2 438 39 39 LEU N N 119.153 0.046 1 439 40 40 GLY H H 8.418 0.007 1 440 40 40 GLY HA2 H 4.017 0.004 2 441 40 40 GLY HA3 H 3.742 0.015 2 442 40 40 GLY CA C 48.532 0.011 1 443 40 40 GLY N N 105.844 0.017 1 444 41 41 TYR H H 7.530 0.004 1 445 41 41 TYR HA H 4.343 0.000 1 446 41 41 TYR HB2 H 3.231 0.007 2 447 41 41 TYR HB3 H 3.229 0.008 2 448 41 41 TYR HD1 H 7.144 0.016 1 449 41 41 TYR HD2 H 7.144 0.016 1 450 41 41 TYR HE1 H 6.824 0.002 1 451 41 41 TYR HE2 H 6.824 0.002 1 452 41 41 TYR CA C 60.548 0.000 1 453 41 41 TYR CB C 38.005 0.054 1 454 41 41 TYR CD1 C 133.125 0.075 1 455 41 41 TYR CD2 C 133.125 0.075 1 456 41 41 TYR CE1 C 118.347 0.063 1 457 41 41 TYR CE2 C 118.347 0.063 1 458 41 41 TYR N N 120.210 0.038 1 459 42 42 GLN H H 8.518 0.000 1 460 42 42 GLN HA H 3.957 0.014 1 461 42 42 GLN HB2 H 2.568 0.001 2 462 42 42 GLN HB3 H 2.465 0.009 2 463 42 42 GLN HG2 H 2.838 0.003 2 464 42 42 GLN HG3 H 2.618 0.010 2 465 42 42 GLN HE21 H 6.669 0.000 1 466 42 42 GLN HE22 H 7.398 0.000 1 467 42 42 GLN CA C 59.192 0.000 1 468 42 42 GLN CB C 29.259 0.057 1 469 42 42 GLN CG C 34.555 0.033 1 470 42 42 GLN N N 117.546 0.083 1 471 42 42 GLN NE2 N 108.740 0.003 1 472 43 43 TRP H H 8.838 0.009 1 473 43 43 TRP HA H 3.553 0.008 1 474 43 43 TRP HB2 H 3.201 0.010 1 475 43 43 TRP HB3 H 3.201 0.010 1 476 43 43 TRP HD1 H 6.695 0.011 1 477 43 43 TRP HE1 H 10.944 0.006 1 478 43 43 TRP HE3 H 5.480 0.002 1 479 43 43 TRP HZ2 H 7.114 0.004 1 480 43 43 TRP HZ3 H 5.985 0.013 1 481 43 43 TRP HH2 H 6.530 0.000 1 482 43 43 TRP CA C 59.989 0.047 1 483 43 43 TRP CB C 29.933 0.046 1 484 43 43 TRP CD1 C 126.674 0.051 1 485 43 43 TRP CE3 C 122.387 0.002 1 486 43 43 TRP CZ2 C 112.770 0.012 1 487 43 43 TRP CZ3 C 121.136 0.000 1 488 43 43 TRP CH2 C 123.522 0.000 1 489 43 43 TRP N N 121.065 0.021 1 490 43 43 TRP NE1 N 130.994 0.000 1 491 44 44 LYS H H 7.573 0.005 1 492 44 44 LYS HA H 3.835 0.007 1 493 44 44 LYS HB2 H 1.952 0.001 2 494 44 44 LYS HB3 H 1.892 0.000 2 495 44 44 LYS HG2 H 1.554 0.000 1 496 44 44 LYS HG3 H 1.554 0.000 1 497 44 44 LYS HD2 H 1.729 0.002 1 498 44 44 LYS HD3 H 1.729 0.002 1 499 44 44 LYS HE2 H 3.048 0.005 1 500 44 44 LYS HE3 H 3.048 0.005 1 501 44 44 LYS CA C 58.603 0.034 1 502 44 44 LYS CB C 32.288 0.018 1 503 44 44 LYS CG C 25.317 0.000 1 504 44 44 LYS CD C 29.258 0.074 1 505 44 44 LYS CE C 42.225 0.006 1 506 44 44 LYS N N 115.471 0.004 1 507 45 45 MET H H 7.240 0.007 1 508 45 45 MET HA H 4.359 0.004 1 509 45 45 MET HB2 H 2.101 0.003 2 510 45 45 MET HB3 H 2.009 0.002 2 511 45 45 MET HG2 H 2.500 0.030 2 512 45 45 MET HG3 H 2.358 0.009 2 513 45 45 MET HE H 1.988 0.000 1 514 45 45 MET CA C 55.172 0.000 1 515 45 45 MET CB C 33.260 0.033 1 516 45 45 MET CG C 32.258 0.038 1 517 45 45 MET CE C 16.941 0.000 1 518 45 45 MET N N 114.927 0.062 1 519 46 46 LEU H H 7.037 0.004 1 520 46 46 LEU HA H 4.262 0.006 1 521 46 46 LEU HB2 H 1.247 0.008 2 522 46 46 LEU HB3 H 1.125 0.006 2 523 46 46 LEU HG H 1.798 0.009 1 524 46 46 LEU HD1 H 0.208 0.006 2 525 46 46 LEU HD2 H 0.717 0.003 2 526 46 46 LEU C C 178.012 0.000 1 527 46 46 LEU CA C 55.207 0.001 1 528 46 46 LEU CB C 42.722 0.011 1 529 46 46 LEU CG C 26.312 0.000 1 530 46 46 LEU CD1 C 25.807 0.013 2 531 46 46 LEU CD2 C 22.778 0.084 2 532 46 46 LEU N N 121.653 0.030 1 533 47 47 THR H H 8.867 0.005 1 534 47 47 THR HA H 4.295 0.002 1 535 47 47 THR HB H 4.660 0.011 1 536 47 47 THR HG2 H 1.364 0.004 1 537 47 47 THR CA C 61.226 0.000 1 538 47 47 THR CB C 71.405 0.032 1 539 47 47 THR CG2 C 21.864 0.036 1 540 47 47 THR N N 112.949 0.032 1 541 48 48 GLU H H 8.784 0.004 1 542 48 48 GLU HA H 3.819 0.004 1 543 48 48 GLU HB2 H 2.038 0.007 1 544 48 48 GLU HB3 H 2.038 0.007 1 545 48 48 GLU HG2 H 2.341 0.002 2 546 48 48 GLU HG3 H 2.283 0.001 2 547 48 48 GLU CA C 60.453 0.010 1 548 48 48 GLU CB C 29.284 0.055 1 549 48 48 GLU CG C 36.751 0.005 1 550 48 48 GLU N N 120.313 0.033 1 551 49 49 ALA H H 8.224 0.005 1 552 49 49 ALA HA H 4.136 0.000 1 553 49 49 ALA HB H 1.390 0.015 1 554 49 49 ALA CA C 55.005 0.000 1 555 49 49 ALA CB C 18.521 0.045 1 556 49 49 ALA N N 119.673 0.052 1 557 50 50 GLU H H 7.538 0.008 1 558 50 50 GLU HA H 4.129 0.001 1 559 50 50 GLU HB2 H 2.322 0.002 2 560 50 50 GLU HB3 H 2.044 0.000 2 561 50 50 GLU HG2 H 2.308 0.001 1 562 50 50 GLU HG3 H 2.308 0.001 1 563 50 50 GLU CA C 58.493 0.001 1 564 50 50 GLU CB C 31.487 0.022 1 565 50 50 GLU CG C 38.245 0.000 1 566 50 50 GLU N N 117.044 0.038 1 567 51 51 LYS H H 7.781 0.009 1 568 51 51 LYS HA H 4.182 0.001 1 569 51 51 LYS HB2 H 1.726 0.004 1 570 51 51 LYS HB3 H 1.726 0.004 1 571 51 51 LYS HG2 H 1.030 0.000 2 572 51 51 LYS HG3 H -0.150 0.001 2 573 51 51 LYS HD2 H 0.815 0.001 2 574 51 51 LYS HD3 H 0.748 0.001 2 575 51 51 LYS HE2 H 2.040 0.006 2 576 51 51 LYS HE3 H 1.661 0.002 2 577 51 51 LYS CA C 59.003 0.003 1 578 51 51 LYS CB C 34.035 0.017 1 579 51 51 LYS CG C 26.799 0.024 1 580 51 51 LYS CD C 29.327 0.009 1 581 51 51 LYS CE C 41.729 0.016 1 582 51 51 LYS N N 115.673 0.037 1 583 52 52 TRP H H 7.989 0.002 1 584 52 52 TRP HA H 4.898 0.004 1 585 52 52 TRP HB2 H 3.597 0.001 2 586 52 52 TRP HB3 H 3.483 0.003 2 587 52 52 TRP HD1 H 7.263 0.003 1 588 52 52 TRP HE1 H 10.004 0.005 1 589 52 52 TRP HE3 H 7.608 0.011 1 590 52 52 TRP HZ2 H 7.445 0.007 1 591 52 52 TRP HZ3 H 7.195 0.002 1 592 52 52 TRP HH2 H 7.068 0.004 1 593 52 52 TRP CA C 62.712 0.012 1 594 52 52 TRP CB C 27.524 0.057 1 595 52 52 TRP CD1 C 127.252 0.027 1 596 52 52 TRP CE3 C 121.266 0.002 1 597 52 52 TRP CZ2 C 114.794 0.014 1 598 52 52 TRP CZ3 C 124.715 0.046 1 599 52 52 TRP CH2 C 121.766 0.004 1 600 52 52 TRP N N 120.651 0.000 1 601 52 52 TRP NE1 N 128.830 0.021 1 602 53 53 PRO HA H 4.032 0.002 1 603 53 53 PRO HB2 H 2.153 0.004 2 604 53 53 PRO HB3 H 1.035 0.004 2 605 53 53 PRO HG2 H 2.003 0.004 2 606 53 53 PRO HG3 H 1.911 0.002 2 607 53 53 PRO HD2 H 3.979 0.002 2 608 53 53 PRO HD3 H 3.777 0.002 2 609 53 53 PRO CA C 65.952 0.045 1 610 53 53 PRO CB C 31.131 0.036 1 611 53 53 PRO CG C 28.300 0.000 1 612 53 53 PRO CD C 50.487 0.017 1 613 54 54 PHE H H 7.595 0.006 1 614 54 54 PHE HA H 4.243 0.006 1 615 54 54 PHE HB2 H 3.626 0.006 2 616 54 54 PHE HB3 H 3.259 0.012 2 617 54 54 PHE HD1 H 7.465 0.003 1 618 54 54 PHE HD2 H 7.465 0.003 1 619 54 54 PHE HE1 H 7.737 0.003 1 620 54 54 PHE HE2 H 7.737 0.003 1 621 54 54 PHE HZ H 7.703 0.002 1 622 54 54 PHE CA C 61.733 0.000 1 623 54 54 PHE CB C 38.249 0.045 1 624 54 54 PHE CD1 C 131.762 0.031 1 625 54 54 PHE CD2 C 131.762 0.031 1 626 54 54 PHE CE1 C 132.824 0.115 1 627 54 54 PHE CE2 C 132.824 0.115 1 628 54 54 PHE CZ C 131.197 0.013 1 629 54 54 PHE N N 117.188 0.032 1 630 55 55 PHE H H 7.959 0.006 1 631 55 55 PHE HA H 4.327 0.019 1 632 55 55 PHE HB2 H 3.119 0.027 1 633 55 55 PHE HB3 H 3.119 0.027 1 634 55 55 PHE HD1 H 7.470 0.005 1 635 55 55 PHE HD2 H 7.470 0.005 1 636 55 55 PHE HE1 H 7.536 0.005 1 637 55 55 PHE HE2 H 7.536 0.005 1 638 55 55 PHE CA C 62.729 0.000 1 639 55 55 PHE CB C 38.832 0.038 1 640 55 55 PHE CD1 C 132.276 0.003 1 641 55 55 PHE CD2 C 132.276 0.003 1 642 55 55 PHE CE1 C 132.137 0.020 1 643 55 55 PHE CE2 C 132.137 0.020 1 644 55 55 PHE N N 120.274 0.035 1 645 56 56 GLN H H 8.386 0.000 1 646 56 56 GLN HA H 3.757 0.004 1 647 56 56 GLN HB2 H 1.758 0.001 2 648 56 56 GLN HB3 H 1.596 0.002 2 649 56 56 GLN HG2 H 1.543 0.004 2 650 56 56 GLN HG3 H 1.451 0.008 2 651 56 56 GLN HE21 H 6.721 0.003 1 652 56 56 GLN HE22 H 6.882 0.003 1 653 56 56 GLN CA C 59.180 0.022 1 654 56 56 GLN CB C 28.299 0.002 1 655 56 56 GLN CG C 33.783 0.026 1 656 56 56 GLN N N 119.115 0.000 1 657 56 56 GLN NE2 N 112.130 0.104 1 658 57 57 GLU H H 7.868 0.003 1 659 57 57 GLU HA H 4.166 0.017 1 660 57 57 GLU HB2 H 2.149 0.001 2 661 57 57 GLU HB3 H 2.001 0.008 2 662 57 57 GLU HG2 H 2.347 0.003 2 663 57 57 GLU HG3 H 2.213 0.008 2 664 57 57 GLU CA C 59.236 0.052 1 665 57 57 GLU CB C 29.400 0.000 1 666 57 57 GLU CG C 34.765 0.000 1 667 57 57 GLU N N 120.923 0.046 1 668 58 58 ALA H H 8.221 0.009 1 669 58 58 ALA HA H 4.076 0.000 1 670 58 58 ALA HB H 1.499 0.007 1 671 58 58 ALA CA C 55.629 0.000 1 672 58 58 ALA CB C 17.853 0.079 1 673 58 58 ALA N N 120.710 0.035 1 674 59 59 GLN H H 8.378 0.003 1 675 59 59 GLN HA H 4.167 0.003 1 676 59 59 GLN HB2 H 2.228 0.013 1 677 59 59 GLN HB3 H 2.228 0.013 1 678 59 59 GLN HG2 H 2.642 0.011 2 679 59 59 GLN HG3 H 2.498 0.006 2 680 59 59 GLN HE21 H 6.744 0.013 1 681 59 59 GLN HE22 H 7.441 0.002 1 682 59 59 GLN CA C 59.363 0.000 1 683 59 59 GLN CB C 28.299 0.002 1 684 59 59 GLN CG C 34.270 0.001 1 685 59 59 GLN N N 119.512 0.051 1 686 59 59 GLN NE2 N 110.140 0.033 1 687 60 60 LYS H H 7.930 0.002 1 688 60 60 LYS HA H 4.144 0.000 1 689 60 60 LYS HB2 H 2.048 0.004 1 690 60 60 LYS HB3 H 2.048 0.004 1 691 60 60 LYS HG2 H 1.376 0.000 1 692 60 60 LYS HG3 H 1.376 0.000 1 693 60 60 LYS HD2 H 1.694 0.000 1 694 60 60 LYS HD3 H 1.694 0.000 1 695 60 60 LYS HE2 H 2.915 0.001 1 696 60 60 LYS HE3 H 2.915 0.001 1 697 60 60 LYS CA C 59.827 0.000 1 698 60 60 LYS CB C 32.250 0.057 1 699 60 60 LYS CG C 24.820 0.000 1 700 60 60 LYS CD C 29.295 0.000 1 701 60 60 LYS CE C 42.222 0.000 1 702 60 60 LYS N N 122.898 0.000 1 703 61 61 LEU H H 8.472 0.004 1 704 61 61 LEU HA H 4.182 0.000 1 705 61 61 LEU HB2 H 2.101 0.000 2 706 61 61 LEU HB3 H 1.472 0.001 2 707 61 61 LEU HG H 1.997 0.002 1 708 61 61 LEU HD1 H 0.940 0.006 2 709 61 61 LEU HD2 H 0.942 0.004 2 710 61 61 LEU CA C 58.058 0.000 1 711 61 61 LEU CB C 41.713 0.027 1 712 61 61 LEU CG C 26.809 0.000 1 713 61 61 LEU CD1 C 22.324 0.019 2 714 61 61 LEU CD2 C 26.328 0.035 2 715 61 61 LEU N N 119.524 0.031 1 716 62 62 GLN H H 8.407 0.003 1 717 62 62 GLN HA H 3.963 0.008 1 718 62 62 GLN HB2 H 2.255 0.010 1 719 62 62 GLN HB3 H 2.255 0.010 1 720 62 62 GLN HG2 H 2.443 0.015 2 721 62 62 GLN HG3 H 2.383 0.001 2 722 62 62 GLN HE21 H 7.045 0.000 1 723 62 62 GLN HE22 H 7.309 0.001 1 724 62 62 GLN CA C 59.562 0.000 1 725 62 62 GLN CB C 28.320 0.002 1 726 62 62 GLN CG C 34.264 0.012 1 727 62 62 GLN N N 121.628 0.023 1 728 62 62 GLN NE2 N 111.244 0.037 1 729 63 63 ALA H H 8.134 0.001 1 730 63 63 ALA HA H 4.235 0.000 1 731 63 63 ALA HB H 1.621 0.010 1 732 63 63 ALA CA C 55.532 0.000 1 733 63 63 ALA CB C 18.026 0.035 1 734 63 63 ALA N N 123.387 0.013 1 735 64 64 MET H H 8.242 0.003 1 736 64 64 MET HA H 4.202 0.005 1 737 64 64 MET HB2 H 2.208 0.006 1 738 64 64 MET HB3 H 2.208 0.006 1 739 64 64 MET HG2 H 2.804 0.008 2 740 64 64 MET HG3 H 2.602 0.008 2 741 64 64 MET HE H 2.113 0.000 1 742 64 64 MET CA C 58.807 0.000 1 743 64 64 MET CB C 33.269 0.005 1 744 64 64 MET CG C 32.278 0.000 1 745 64 64 MET CE C 17.049 0.000 1 746 64 64 MET N N 117.797 0.042 1 747 65 65 HIS H H 8.158 0.004 1 748 65 65 HIS HA H 4.130 0.006 1 749 65 65 HIS HB2 H 3.371 0.006 2 750 65 65 HIS HB3 H 3.242 0.011 2 751 65 65 HIS HD2 H 6.940 0.000 1 752 65 65 HIS CA C 61.255 0.001 1 753 65 65 HIS CB C 31.788 0.034 1 754 65 65 HIS CD2 C 117.749 0.000 1 755 65 65 HIS N N 122.464 0.075 1 756 66 66 ARG H H 8.015 0.004 1 757 66 66 ARG HA H 4.236 0.001 1 758 66 66 ARG HB2 H 2.021 0.001 2 759 66 66 ARG HB3 H 1.975 0.000 2 760 66 66 ARG HG2 H 1.951 0.001 2 761 66 66 ARG HG3 H 1.853 0.001 2 762 66 66 ARG HD2 H 3.369 0.000 2 763 66 66 ARG HD3 H 3.332 0.000 2 764 66 66 ARG CA C 58.384 0.000 1 765 66 66 ARG CB C 30.330 0.001 1 766 66 66 ARG CG C 27.815 0.000 1 767 66 66 ARG CD C 43.718 0.000 1 768 66 66 ARG N N 116.668 0.026 1 769 67 67 GLU H H 7.467 0.003 1 770 67 67 GLU HA H 4.018 0.006 1 771 67 67 GLU HB2 H 2.069 0.004 1 772 67 67 GLU HB3 H 2.069 0.004 1 773 67 67 GLU HG2 H 2.366 0.001 2 774 67 67 GLU HG3 H 2.178 0.001 2 775 67 67 GLU CA C 58.595 0.019 1 776 67 67 GLU CB C 30.261 0.053 1 777 67 67 GLU CG C 36.728 0.062 1 778 67 67 GLU N N 116.707 0.002 1 779 68 68 LYS H H 7.610 0.001 1 780 68 68 LYS HA H 3.807 0.005 1 781 68 68 LYS HB2 H 1.355 0.006 2 782 68 68 LYS HB3 H 1.002 0.003 2 783 68 68 LYS HG2 H 1.039 0.006 2 784 68 68 LYS HG3 H 0.684 0.006 2 785 68 68 LYS HD2 H 1.434 0.007 1 786 68 68 LYS HD3 H 1.434 0.007 1 787 68 68 LYS HE2 H 2.843 0.006 1 788 68 68 LYS HE3 H 2.843 0.006 1 789 68 68 LYS CA C 58.197 0.005 1 790 68 68 LYS CB C 33.309 0.074 1 791 68 68 LYS CG C 25.165 0.144 1 792 68 68 LYS CD C 29.295 0.000 1 793 68 68 LYS CE C 42.214 0.021 1 794 68 68 LYS N N 118.262 0.008 1 795 69 69 TYR H H 8.087 0.001 1 796 69 69 TYR HA H 5.071 0.015 1 797 69 69 TYR HB2 H 2.886 0.007 2 798 69 69 TYR HB3 H 2.593 0.008 2 799 69 69 TYR HD1 H 6.523 0.010 1 800 69 69 TYR HD2 H 6.523 0.010 1 801 69 69 TYR HE1 H 6.584 0.011 1 802 69 69 TYR HE2 H 6.584 0.011 1 803 69 69 TYR CA C 54.145 0.012 1 804 69 69 TYR CB C 37.991 0.078 1 805 69 69 TYR CD1 C 134.414 0.065 1 806 69 69 TYR CD2 C 134.414 0.065 1 807 69 69 TYR CE1 C 117.460 0.000 1 808 69 69 TYR CE2 C 117.460 0.000 1 809 69 69 TYR N N 116.398 0.037 1 810 70 70 PRO HA H 4.665 0.000 1 811 70 70 PRO HB2 H 2.427 0.001 2 812 70 70 PRO HB3 H 1.941 0.003 2 813 70 70 PRO HG2 H 2.375 0.000 1 814 70 70 PRO HG3 H 2.375 0.000 1 815 70 70 PRO HD2 H 3.619 0.004 2 816 70 70 PRO HD3 H 3.369 0.002 2 817 70 70 PRO CA C 64.880 0.000 1 818 70 70 PRO CB C 32.252 0.074 1 819 70 70 PRO CG C 29.294 0.000 1 820 70 70 PRO CD C 50.193 0.023 1 821 71 71 ASN H H 8.621 0.003 1 822 71 71 ASN HA H 4.910 0.014 1 823 71 71 ASN HB2 H 2.994 0.011 2 824 71 71 ASN HB3 H 2.809 0.022 2 825 71 71 ASN HD21 H 6.982 0.000 1 826 71 71 ASN HD22 H 7.605 0.000 1 827 71 71 ASN CA C 52.764 0.017 1 828 71 71 ASN CB C 38.774 0.041 1 829 71 71 ASN N N 114.891 0.037 1 830 71 71 ASN ND2 N 112.803 0.005 1 831 72 72 TYR H H 7.718 0.001 1 832 72 72 TYR HA H 4.288 0.000 1 833 72 72 TYR HB2 H 3.172 0.003 2 834 72 72 TYR HB3 H 3.098 0.001 2 835 72 72 TYR HD1 H 7.028 0.005 1 836 72 72 TYR HD2 H 7.028 0.005 1 837 72 72 TYR HE1 H 6.731 0.006 1 838 72 72 TYR HE2 H 6.731 0.006 1 839 72 72 TYR CA C 59.830 0.000 1 840 72 72 TYR CB C 39.225 0.028 1 841 72 72 TYR CD1 C 133.364 0.036 1 842 72 72 TYR CD2 C 133.364 0.036 1 843 72 72 TYR CE1 C 118.015 0.029 1 844 72 72 TYR CE2 C 118.015 0.029 1 845 72 72 TYR N N 121.458 0.024 1 846 73 73 LYS H H 7.278 0.005 1 847 73 73 LYS HA H 4.179 0.002 1 848 73 73 LYS HB2 H 1.563 0.002 1 849 73 73 LYS HB3 H 1.563 0.002 1 850 73 73 LYS HG2 H 1.313 0.004 1 851 73 73 LYS HG3 H 1.313 0.004 1 852 73 73 LYS HD2 H 1.714 0.000 1 853 73 73 LYS HD3 H 1.714 0.001 1 854 73 73 LYS HE2 H 2.991 0.009 1 855 73 73 LYS HE3 H 2.991 0.009 1 856 73 73 LYS CA C 54.861 0.000 1 857 73 73 LYS CB C 35.078 0.015 1 858 73 73 LYS CG C 24.323 0.000 1 859 73 73 LYS CD C 29.295 0.000 1 860 73 73 LYS CE C 42.222 0.000 1 861 73 73 LYS N N 127.800 0.090 1 862 74 74 TYR H H 8.713 0.035 1 863 74 74 TYR HA H 4.347 0.000 1 864 74 74 TYR HB2 H 3.187 0.000 2 865 74 74 TYR HB3 H 2.971 0.000 2 866 74 74 TYR HD1 H 7.111 0.003 1 867 74 74 TYR HD2 H 7.111 0.003 1 868 74 74 TYR HE1 H 6.688 0.008 1 869 74 74 TYR HE2 H 6.688 0.008 1 870 74 74 TYR CA C 57.769 0.000 1 871 74 74 TYR CD1 C 132.292 0.013 1 872 74 74 TYR CD2 C 132.292 0.013 1 873 74 74 TYR CE1 C 118.148 0.057 1 874 74 74 TYR CE2 C 118.148 0.057 1 875 74 74 TYR N N 126.064 0.080 1 876 75 75 ARG H H 7.715 0.001 1 877 75 75 ARG HA H 4.289 0.000 1 878 75 75 ARG HB2 H 1.676 0.000 2 879 75 75 ARG HB3 H 1.535 0.000 2 880 75 75 ARG HG2 H 1.512 0.000 1 881 75 75 ARG HG3 H 1.512 0.000 1 882 75 75 ARG HD2 H 3.142 0.001 1 883 75 75 ARG HD3 H 3.142 0.001 1 884 75 75 ARG CA C 54.286 0.000 1 885 75 75 ARG CB C 31.899 0.092 1 886 75 75 ARG CG C 26.809 0.000 1 887 75 75 ARG CD C 44.211 0.000 1 888 75 75 ARG N N 126.596 0.010 1 889 76 76 LYS H H 8.473 0.000 1 890 76 76 LYS HA H 4.031 0.002 1 891 76 76 LYS HB2 H 1.739 0.001 1 892 76 76 LYS HB3 H 1.739 0.001 1 893 76 76 LYS HG2 H 1.528 0.000 1 894 76 76 LYS HG3 H 1.528 0.000 1 895 76 76 LYS HD2 H 1.687 0.001 1 896 76 76 LYS HD3 H 1.687 0.001 1 897 76 76 LYS HE2 H 2.978 0.001 1 898 76 76 LYS HE3 H 2.978 0.001 1 899 76 76 LYS C C 177.172 0.000 1 900 76 76 LYS CA C 56.827 0.002 1 901 76 76 LYS CB C 33.807 0.066 1 902 76 76 LYS CG C 25.318 0.000 1 903 76 76 LYS CD C 29.295 0.000 1 904 76 76 LYS CE C 42.222 0.000 1 905 76 76 LYS N N 124.198 0.030 1 906 77 77 GLY H H 8.262 0.001 1 907 77 77 GLY HA2 H 4.069 0.000 2 908 77 77 GLY HA3 H 3.902 0.000 2 909 77 77 GLY CA C 45.203 0.000 1 910 77 77 GLY N N 110.147 0.001 1 911 78 78 GLU H H 8.193 0.001 1 912 78 78 GLU HA H 4.283 0.009 1 913 78 78 GLU HB2 H 2.005 0.001 1 914 78 78 GLU HB3 H 2.005 0.001 1 915 78 78 GLU HG2 H 2.289 0.006 2 916 78 78 GLU HG3 H 2.291 0.007 2 917 78 78 GLU CA C 56.872 0.000 1 918 78 78 GLU CB C 30.784 0.003 1 919 78 78 GLU CG C 36.256 0.000 1 920 78 78 GLU N N 119.687 0.001 1 921 79 79 THR H H 8.341 0.002 1 922 79 79 THR HA H 4.437 0.010 1 923 79 79 THR HB H 4.224 0.008 1 924 79 79 THR HG2 H 1.276 0.004 1 925 79 79 THR CA C 62.261 0.000 1 926 79 79 THR CB C 70.014 0.058 1 927 79 79 THR CG2 C 21.917 0.061 1 928 79 79 THR N N 116.823 0.000 1 929 80 80 LYS H H 8.701 0.003 1 930 80 80 LYS HA H 4.385 0.010 1 931 80 80 LYS HB2 H 1.879 0.000 2 932 80 80 LYS HB3 H 1.840 0.000 2 933 80 80 LYS HG2 H 1.525 0.000 1 934 80 80 LYS HG3 H 1.525 0.000 1 935 80 80 LYS CA C 56.523 0.015 1 936 80 80 LYS CB C 33.140 0.026 1 937 80 80 LYS CG C 25.023 0.013 1 938 80 80 LYS CD C 29.501 0.000 1 939 80 80 LYS CE C 42.579 0.000 1 940 80 80 LYS N N 124.984 0.044 1 941 81 81 LYS H H 8.329 0.010 1 942 81 81 LYS HA H 4.312 0.000 1 943 81 81 LYS HB2 H 1.793 0.001 1 944 81 81 LYS HB3 H 1.793 0.001 1 945 81 81 LYS HG2 H 1.473 0.000 1 946 81 81 LYS HG3 H 1.473 0.000 1 947 81 81 LYS HD2 H 1.678 0.001 1 948 81 81 LYS HD3 H 1.678 0.001 1 949 81 81 LYS HE2 H 3.017 0.001 1 950 81 81 LYS HE3 H 3.017 0.001 1 951 81 81 LYS CA C 55.985 0.000 1 952 81 81 LYS CB C 32.811 0.074 1 953 81 81 LYS CG C 24.821 0.000 1 954 81 81 LYS CD C 29.295 0.000 1 955 81 81 LYS CE C 42.222 0.000 1 956 81 81 LYS N N 122.606 0.003 1 957 82 82 LYS H H 8.281 0.000 1 958 82 82 LYS HA H 4.358 0.000 1 959 82 82 LYS HB2 H 1.733 0.001 1 960 82 82 LYS HB3 H 1.733 0.001 1 961 82 82 LYS HG2 H 1.458 0.001 1 962 82 82 LYS HG3 H 1.458 0.001 1 963 82 82 LYS HD2 H 1.685 0.000 1 964 82 82 LYS HD3 H 1.685 0.000 1 965 82 82 LYS HE2 H 3.046 0.001 1 966 82 82 LYS HE3 H 3.046 0.001 1 967 82 82 LYS CA C 56.129 0.000 1 968 82 82 LYS CB C 33.729 0.080 1 969 82 82 LYS CG C 25.317 0.000 1 970 82 82 LYS CD C 29.295 0.000 1 971 82 82 LYS CE C 42.222 0.000 1 972 82 82 LYS N N 121.658 0.001 1 973 83 83 PHE H H 8.363 0.002 1 974 83 83 PHE HA H 4.652 0.000 1 975 83 83 PHE HB2 H 3.099 0.011 2 976 83 83 PHE HB3 H 3.102 0.010 2 977 83 83 PHE HD1 H 7.311 0.000 1 978 83 83 PHE HD2 H 7.311 0.000 1 979 83 83 PHE HE1 H 7.399 0.006 1 980 83 83 PHE HE2 H 7.399 0.006 1 981 83 83 PHE HZ H 7.360 0.000 1 982 83 83 PHE CA C 57.744 0.000 1 983 83 83 PHE CB C 39.957 0.003 1 984 83 83 PHE CD1 C 131.907 0.000 1 985 83 83 PHE CD2 C 131.907 0.000 1 986 83 83 PHE CE1 C 131.648 0.061 1 987 83 83 PHE CE2 C 131.648 0.061 1 988 83 83 PHE CZ C 129.901 0.000 1 989 83 83 PHE N N 121.980 0.049 1 990 84 84 LYS H H 8.200 0.002 1 991 84 84 LYS HA H 4.287 0.000 1 992 84 84 LYS HB2 H 1.686 0.013 1 993 84 84 LYS HB3 H 1.686 0.013 1 994 84 84 LYS HG2 H 1.361 0.003 1 995 84 84 LYS HG3 H 1.361 0.003 1 996 84 84 LYS HD2 H 1.715 0.000 1 997 84 84 LYS HD3 H 1.715 0.000 1 998 84 84 LYS HE2 H 3.002 0.000 1 999 84 84 LYS HE3 H 3.002 0.000 1 1000 84 84 LYS CA C 55.690 0.006 1 1001 84 84 LYS CB C 33.306 0.060 1 1002 84 84 LYS CG C 24.818 0.005 1 1003 84 84 LYS CD C 29.295 0.000 1 1004 84 84 LYS CE C 42.222 0.000 1 1005 84 84 LYS N N 125.459 0.079 1 1006 85 85 ASP H H 8.422 0.012 1 1007 85 85 ASP HA H 4.819 0.002 1 1008 85 85 ASP HB2 H 2.935 0.017 2 1009 85 85 ASP HB3 H 2.751 0.009 2 1010 85 85 ASP CA C 51.378 0.000 1 1011 85 85 ASP CB C 42.182 0.002 1 1012 85 85 ASP N N 124.417 0.002 1 1013 86 86 PRO HA H 4.416 0.003 1 1014 86 86 PRO HB2 H 2.364 0.002 2 1015 86 86 PRO HB3 H 1.969 0.011 2 1016 86 86 PRO HG2 H 2.080 0.000 2 1017 86 86 PRO HG3 H 2.005 0.001 2 1018 86 86 PRO HD2 H 4.044 0.001 2 1019 86 86 PRO HD3 H 4.007 0.002 2 1020 86 86 PRO CA C 64.222 0.012 1 1021 86 86 PRO CB C 32.308 0.075 1 1022 86 86 PRO CG C 26.809 0.002 1 1023 86 86 PRO CD C 51.483 0.043 1 1024 87 87 ASN H H 8.396 0.002 1 1025 87 87 ASN HA H 4.745 0.000 1 1026 87 87 ASN HB2 H 2.938 0.013 1 1027 87 87 ASN HB3 H 2.938 0.013 1 1028 87 87 ASN HD21 H 7.011 0.000 1 1029 87 87 ASN HD22 H 7.873 0.000 1 1030 87 87 ASN CA C 53.206 0.000 1 1031 87 87 ASN CB C 39.336 0.075 1 1032 87 87 ASN N N 115.133 0.013 1 1033 87 87 ASN ND2 N 114.239 0.000 1 1034 88 88 ALA H H 7.160 0.003 1 1035 88 88 ALA HA H 3.531 0.015 1 1036 88 88 ALA HB H 1.170 0.006 1 1037 88 88 ALA CA C 50.654 0.017 1 1038 88 88 ALA CB C 17.488 0.101 1 1039 88 88 ALA N N 123.297 0.058 1 1040 89 89 PRO HA H 4.318 0.001 1 1041 89 89 PRO HB2 H 2.393 0.003 2 1042 89 89 PRO HB3 H 1.844 0.001 2 1043 89 89 PRO HG2 H 1.807 0.002 2 1044 89 89 PRO HG3 H 1.616 0.003 2 1045 89 89 PRO HD2 H 3.131 0.013 2 1046 89 89 PRO HD3 H 2.952 0.009 2 1047 89 89 PRO CA C 63.036 0.000 1 1048 89 89 PRO CB C 31.869 0.076 1 1049 89 89 PRO CG C 27.797 0.021 1 1050 89 89 PRO CD C 49.729 0.084 1 1051 90 90 LYS H H 8.371 0.003 1 1052 90 90 LYS HA H 4.353 0.001 1 1053 90 90 LYS HB2 H 1.834 0.001 1 1054 90 90 LYS HB3 H 1.834 0.001 1 1055 90 90 LYS HG2 H 1.555 0.001 1 1056 90 90 LYS HG3 H 1.555 0.001 1 1057 90 90 LYS HD2 H 1.701 0.001 1 1058 90 90 LYS HD3 H 1.701 0.001 1 1059 90 90 LYS HE2 H 3.039 0.000 1 1060 90 90 LYS HE3 H 3.039 0.000 1 1061 90 90 LYS CA C 55.693 0.000 1 1062 90 90 LYS CB C 33.794 0.043 1 1063 90 90 LYS CG C 25.317 0.000 1 1064 90 90 LYS CD C 29.294 0.000 1 1065 90 90 LYS CE C 42.222 0.000 1 1066 90 90 LYS N N 123.437 0.048 1 1067 91 91 ARG H H 8.414 0.004 1 1068 91 91 ARG HA H 3.414 0.008 1 1069 91 91 ARG HB2 H 1.567 0.007 2 1070 91 91 ARG HB3 H 1.568 0.007 2 1071 91 91 ARG HG2 H 1.612 0.000 2 1072 91 91 ARG HG3 H 1.447 0.001 2 1073 91 91 ARG HD2 H 3.137 0.009 1 1074 91 91 ARG HD3 H 3.137 0.009 1 1075 91 91 ARG CA C 54.716 0.045 1 1076 91 91 ARG CB C 29.307 0.069 1 1077 91 91 ARG CG C 27.390 0.115 1 1078 91 91 ARG CD C 43.705 0.028 1 1079 91 91 ARG N N 122.972 0.007 1 1080 92 92 PRO HA H 4.332 0.003 1 1081 92 92 PRO HB2 H 2.385 0.004 2 1082 92 92 PRO HB3 H 1.845 0.000 2 1083 92 92 PRO HG2 H 1.798 0.001 2 1084 92 92 PRO HG3 H 1.634 0.011 2 1085 92 92 PRO HD2 H 2.972 0.001 2 1086 92 92 PRO HD3 H 2.844 0.017 2 1087 92 92 PRO CA C 63.098 0.000 1 1088 92 92 PRO CB C 31.876 0.000 1 1089 92 92 PRO CG C 27.575 0.037 1 1090 92 92 PRO CD C 49.571 0.003 1 1091 93 93 PRO HA H 4.419 0.000 1 1092 93 93 PRO HB2 H 2.036 0.010 1 1093 93 93 PRO HB3 H 2.036 0.010 1 1094 93 93 PRO HG2 H 1.953 0.014 1 1095 93 93 PRO HG3 H 1.953 0.014 1 1096 93 93 PRO HD2 H 3.723 0.000 2 1097 93 93 PRO HD3 H 3.507 0.001 2 1098 93 93 PRO C C 178.261 0.000 1 1099 93 93 PRO CA C 62.113 0.002 1 1100 93 93 PRO CB C 32.838 0.078 1 1101 93 93 PRO CG C 27.270 0.062 1 1102 93 93 PRO CD C 50.481 0.000 1 1103 94 94 SER H H 7.612 0.002 1 1104 94 94 SER HA H 4.440 0.009 1 1105 94 94 SER HB2 H 4.025 0.000 1 1106 94 94 SER HB3 H 4.025 0.000 1 1107 94 94 SER CA C 56.513 0.000 1 1108 94 94 SER CB C 65.611 0.011 1 1109 94 94 SER N N 114.036 0.000 1 1110 95 95 ALA H H 9.073 0.004 1 1111 95 95 ALA HA H 4.008 0.000 1 1112 95 95 ALA HB H 1.642 0.009 1 1113 95 95 ALA CA C 56.310 0.000 1 1114 95 95 ALA CB C 18.552 0.093 1 1115 95 95 ALA N N 122.301 0.044 1 1116 96 96 PHE H H 8.362 0.002 1 1117 96 96 PHE HA H 2.756 0.007 1 1118 96 96 PHE HB2 H 2.373 0.006 1 1119 96 96 PHE HB3 H 2.373 0.006 1 1120 96 96 PHE HD1 H 6.128 0.005 1 1121 96 96 PHE HD2 H 6.128 0.005 1 1122 96 96 PHE HE1 H 6.979 0.020 1 1123 96 96 PHE HE2 H 6.979 0.020 1 1124 96 96 PHE HZ H 6.828 0.004 1 1125 96 96 PHE CA C 59.152 0.008 1 1126 96 96 PHE CB C 38.680 0.061 1 1127 96 96 PHE CD1 C 132.106 0.099 1 1128 96 96 PHE CD2 C 132.106 0.099 1 1129 96 96 PHE CE1 C 131.025 0.112 1 1130 96 96 PHE CE2 C 131.025 0.112 1 1131 96 96 PHE CZ C 128.207 0.030 1 1132 96 96 PHE N N 115.666 0.046 1 1133 97 97 PHE H H 8.017 0.004 1 1134 97 97 PHE HA H 3.743 0.012 1 1135 97 97 PHE HB2 H 3.212 0.011 2 1136 97 97 PHE HB3 H 3.011 0.022 2 1137 97 97 PHE HD1 H 6.852 0.002 1 1138 97 97 PHE HD2 H 6.852 0.002 1 1139 97 97 PHE HE1 H 6.505 0.008 1 1140 97 97 PHE HE2 H 6.505 0.008 1 1141 97 97 PHE HZ H 6.789 0.009 1 1142 97 97 PHE CA C 61.183 0.032 1 1143 97 97 PHE CB C 37.704 0.060 1 1144 97 97 PHE CD1 C 130.215 0.001 1 1145 97 97 PHE CD2 C 130.215 0.001 1 1146 97 97 PHE CE1 C 130.621 0.093 1 1147 97 97 PHE CE2 C 130.621 0.093 1 1148 97 97 PHE CZ C 127.635 0.002 1 1149 97 97 PHE N N 122.608 0.012 1 1150 98 98 LEU H H 8.296 0.000 1 1151 98 98 LEU HA H 4.101 0.000 1 1152 98 98 LEU HB2 H 2.448 0.002 2 1153 98 98 LEU HB3 H 1.724 0.001 2 1154 98 98 LEU HG H 1.925 0.001 1 1155 98 98 LEU HD1 H 0.954 0.001 2 1156 98 98 LEU HD2 H 1.015 0.006 2 1157 98 98 LEU CA C 58.370 0.000 1 1158 98 98 LEU CB C 42.165 0.000 1 1159 98 98 LEU CG C 26.809 0.000 1 1160 98 98 LEU CD1 C 22.334 0.000 2 1161 98 98 LEU CD2 C 26.785 0.054 2 1162 98 98 LEU N N 121.809 0.011 1 1163 99 99 PHE H H 8.086 0.004 1 1164 99 99 PHE HA H 3.753 0.008 1 1165 99 99 PHE HB2 H 2.765 0.000 2 1166 99 99 PHE HB3 H 2.078 0.000 2 1167 99 99 PHE HD1 H 6.823 0.008 1 1168 99 99 PHE HD2 H 6.823 0.008 1 1169 99 99 PHE HE1 H 7.205 0.012 1 1170 99 99 PHE HE2 H 7.205 0.012 1 1171 99 99 PHE HZ H 6.730 0.013 1 1172 99 99 PHE CA C 61.584 0.003 1 1173 99 99 PHE CB C 39.204 0.046 1 1174 99 99 PHE CD1 C 132.251 0.006 1 1175 99 99 PHE CD2 C 132.251 0.006 1 1176 99 99 PHE CE1 C 131.633 0.099 1 1177 99 99 PHE CE2 C 131.633 0.099 1 1178 99 99 PHE CZ C 128.937 0.034 1 1179 99 99 PHE N N 124.155 0.051 1 1180 100 100 CYS H H 8.463 0.007 1 1181 100 100 CYS HA H 3.658 0.008 1 1182 100 100 CYS HB2 H 2.705 0.011 2 1183 100 100 CYS HB3 H 2.102 0.003 2 1184 100 100 CYS HG H 1.479 0.055 1 1185 100 100 CYS C C 176.343 0.000 1 1186 100 100 CYS CA C 64.143 0.018 1 1187 100 100 CYS CB C 26.566 0.078 1 1188 100 100 CYS N N 118.190 0.075 1 1189 101 101 SER H H 7.976 0.004 1 1190 101 101 SER HA H 3.935 0.001 1 1191 101 101 SER HB2 H 3.890 0.000 2 1192 101 101 SER HB3 H 3.859 0.000 2 1193 101 101 SER CA C 61.812 0.014 1 1194 101 101 SER CB C 62.867 0.053 1 1195 101 101 SER N N 114.407 0.022 1 1196 102 102 GLU H H 7.090 0.008 1 1197 102 102 GLU HA H 4.069 0.009 1 1198 102 102 GLU HB2 H 2.021 0.004 2 1199 102 102 GLU HB3 H 1.915 0.000 2 1200 102 102 GLU HG2 H 2.024 0.003 2 1201 102 102 GLU HG3 H 1.758 0.006 2 1202 102 102 GLU CA C 58.245 0.000 1 1203 102 102 GLU CB C 30.292 0.061 1 1204 102 102 GLU CG C 35.825 0.010 1 1205 102 102 GLU N N 118.400 0.052 1 1206 103 103 TYR H H 7.908 0.000 1 1207 103 103 TYR HA H 4.120 0.008 1 1208 103 103 TYR HB2 H 2.569 0.004 2 1209 103 103 TYR HB3 H 1.970 0.014 2 1210 103 103 TYR HD1 H 6.528 0.006 1 1211 103 103 TYR HD2 H 6.528 0.006 1 1212 103 103 TYR HE1 H 6.780 0.020 1 1213 103 103 TYR HE2 H 6.780 0.020 1 1214 103 103 TYR CA C 61.787 0.000 1 1215 103 103 TYR CB C 39.767 0.032 1 1216 103 103 TYR CD1 C 132.701 0.001 1 1217 103 103 TYR CD2 C 132.701 0.001 1 1218 103 103 TYR CE1 C 118.342 0.076 1 1219 103 103 TYR CE2 C 118.342 0.076 1 1220 103 103 TYR N N 114.471 0.000 1 1221 104 104 ARG H H 9.175 0.006 1 1222 104 104 ARG HA H 3.902 0.011 1 1223 104 104 ARG HB2 H 1.940 0.000 2 1224 104 104 ARG HB3 H 1.842 0.000 2 1225 104 104 ARG HG2 H 1.395 0.000 1 1226 104 104 ARG HG3 H 1.395 0.000 1 1227 104 104 ARG HD2 H 3.213 0.004 2 1228 104 104 ARG HD3 H 3.150 0.017 2 1229 104 104 ARG CA C 62.570 0.017 1 1230 104 104 ARG CB C 27.335 0.086 1 1231 104 104 ARG CG C 28.808 0.000 1 1232 104 104 ARG CD C 43.725 0.001 1 1233 104 104 ARG N N 123.408 0.026 1 1234 105 105 PRO HA H 4.244 0.005 1 1235 105 105 PRO HB2 H 2.286 0.002 2 1236 105 105 PRO HB3 H 1.761 0.005 2 1237 105 105 PRO HG2 H 1.958 0.016 1 1238 105 105 PRO HG3 H 1.958 0.016 1 1239 105 105 PRO HD2 H 3.500 0.001 2 1240 105 105 PRO HD3 H 3.445 0.001 2 1241 105 105 PRO CA C 65.712 0.000 1 1242 105 105 PRO CB C 30.813 0.060 1 1243 105 105 PRO CG C 28.284 0.036 1 1244 105 105 PRO CD C 50.181 0.002 1 1245 106 106 LYS H H 6.785 0.001 1 1246 106 106 LYS HA H 4.101 0.004 1 1247 106 106 LYS HB2 H 1.981 0.004 1 1248 106 106 LYS HB3 H 1.981 0.004 1 1249 106 106 LYS HG2 H 1.457 0.002 2 1250 106 106 LYS HG3 H 1.374 0.003 2 1251 106 106 LYS HD2 H 1.587 0.007 2 1252 106 106 LYS HD3 H 1.445 0.000 2 1253 106 106 LYS HE2 H 2.823 0.006 1 1254 106 106 LYS HE3 H 2.823 0.006 1 1255 106 106 LYS CA C 58.987 0.001 1 1256 106 106 LYS CB C 32.752 0.049 1 1257 106 106 LYS CG C 25.297 0.071 1 1258 106 106 LYS CD C 29.791 0.000 1 1259 106 106 LYS CE C 42.222 0.000 1 1260 106 106 LYS N N 117.206 0.026 1 1261 107 107 ILE H H 8.112 0.002 1 1262 107 107 ILE HA H 4.012 0.012 1 1263 107 107 ILE HB H 1.987 0.007 1 1264 107 107 ILE HG12 H 1.596 0.002 2 1265 107 107 ILE HG13 H 1.460 0.003 2 1266 107 107 ILE HG2 H 0.974 0.008 1 1267 107 107 ILE HD1 H 0.889 0.009 1 1268 107 107 ILE CA C 63.813 0.004 1 1269 107 107 ILE CB C 37.586 0.014 1 1270 107 107 ILE CG1 C 28.307 0.000 1 1271 107 107 ILE CG2 C 18.823 0.034 1 1272 107 107 ILE CD1 C 12.899 0.040 1 1273 107 107 ILE N N 119.530 0.039 1 1274 108 108 LYS H H 8.171 0.001 1 1275 108 108 LYS HA H 3.967 0.005 1 1276 108 108 LYS HB2 H 1.820 0.005 2 1277 108 108 LYS HB3 H 1.693 0.007 2 1278 108 108 LYS HG2 H 1.591 0.007 2 1279 108 108 LYS HG3 H 1.438 0.005 2 1280 108 108 LYS HE2 H 2.949 0.009 1 1281 108 108 LYS HE3 H 2.949 0.009 1 1282 108 108 LYS C C 178.480 0.000 1 1283 108 108 LYS CA C 59.057 0.018 1 1284 108 108 LYS CB C 32.272 0.017 1 1285 108 108 LYS CG C 25.317 0.000 1 1286 108 108 LYS CD C 29.167 0.000 1 1287 108 108 LYS CE C 41.913 0.000 1 1288 108 108 LYS N N 118.354 0.019 1 1289 109 109 GLY H H 7.591 0.004 1 1290 109 109 GLY HA2 H 3.843 0.018 1 1291 109 109 GLY HA3 H 3.843 0.018 1 1292 109 109 GLY CA C 46.361 0.015 1 1293 109 109 GLY N N 103.454 0.033 1 1294 110 110 GLU H H 7.437 0.003 1 1295 110 110 GLU HA H 4.083 0.007 1 1296 110 110 GLU HB2 H 1.922 0.015 2 1297 110 110 GLU HB3 H 1.728 0.008 2 1298 110 110 GLU HG2 H 2.282 0.007 2 1299 110 110 GLU HG3 H 1.966 0.012 2 1300 110 110 GLU CA C 57.585 0.000 1 1301 110 110 GLU CB C 31.265 0.054 1 1302 110 110 GLU CG C 36.742 0.027 1 1303 110 110 GLU N N 118.784 0.064 1 1304 111 111 HIS H H 7.816 0.003 1 1305 111 111 HIS HA H 4.998 0.006 1 1306 111 111 HIS HB2 H 3.080 0.005 2 1307 111 111 HIS HB3 H 3.017 0.002 2 1308 111 111 HIS HD2 H 7.077 0.005 1 1309 111 111 HIS HE1 H 7.954 0.000 1 1310 111 111 HIS CA C 53.208 0.015 1 1311 111 111 HIS CB C 30.785 0.004 1 1312 111 111 HIS CD2 C 121.321 0.044 1 1313 111 111 HIS CE1 C 138.284 0.000 1 1314 111 111 HIS N N 116.223 0.000 1 1315 112 112 PRO HA H 4.555 0.000 1 1316 112 112 PRO HB2 H 1.949 0.000 2 1317 112 112 PRO HB3 H 2.358 0.001 2 1318 112 112 PRO HG2 H 1.957 0.003 1 1319 112 112 PRO HG3 H 1.957 0.003 1 1320 112 112 PRO HD2 H 3.601 0.004 2 1321 112 112 PRO HD3 H 3.358 0.008 2 1322 112 112 PRO C C 178.173 0.000 1 1323 112 112 PRO CA C 64.389 0.000 1 1324 112 112 PRO CB C 32.005 0.043 1 1325 112 112 PRO CG C 27.392 0.000 1 1326 112 112 PRO CD C 50.251 0.091 1 1327 113 113 GLY H H 8.682 0.000 1 1328 113 113 GLY HA2 H 4.009 0.000 2 1329 113 113 GLY HA3 H 3.841 0.010 2 1330 113 113 GLY CA C 45.368 0.020 1 1331 113 113 GLY N N 107.845 0.000 1 1332 114 114 LEU H H 7.364 0.008 1 1333 114 114 LEU HA H 4.417 0.005 1 1334 114 114 LEU HB2 H 1.762 0.005 2 1335 114 114 LEU HB3 H 1.571 0.007 2 1336 114 114 LEU HG H 1.876 0.004 1 1337 114 114 LEU HD1 H 0.744 0.007 2 1338 114 114 LEU HD2 H 0.758 0.010 2 1339 114 114 LEU CA C 55.168 0.017 1 1340 114 114 LEU CB C 43.214 0.007 1 1341 114 114 LEU CG C 26.808 0.000 1 1342 114 114 LEU CD1 C 23.076 0.039 2 1343 114 114 LEU CD2 C 25.786 0.050 2 1344 114 114 LEU N N 120.738 0.070 1 1345 115 115 SER H H 9.146 0.008 1 1346 115 115 SER HA H 4.448 0.000 1 1347 115 115 SER HB2 H 4.257 0.000 2 1348 115 115 SER HB3 H 4.074 0.000 2 1349 115 115 SER CA C 57.601 0.000 1 1350 115 115 SER CB C 65.099 0.003 1 1351 115 115 SER N N 120.340 0.076 1 1352 116 116 ILE H H 8.583 0.007 1 1353 116 116 ILE HA H 3.793 0.004 1 1354 116 116 ILE HB H 1.691 0.003 1 1355 116 116 ILE HG12 H 1.344 0.004 2 1356 116 116 ILE HG13 H 1.086 0.004 2 1357 116 116 ILE HG2 H 0.714 0.004 1 1358 116 116 ILE HD1 H 0.595 0.003 1 1359 116 116 ILE C C 179.278 0.000 1 1360 116 116 ILE CA C 64.624 0.006 1 1361 116 116 ILE CB C 37.772 0.019 1 1362 116 116 ILE CG1 C 28.017 0.043 1 1363 116 116 ILE CG2 C 17.377 0.030 1 1364 116 116 ILE CD1 C 12.894 0.002 1 1365 116 116 ILE N N 119.909 0.042 1 1366 117 117 GLY H H 8.503 0.002 1 1367 117 117 GLY HA2 H 3.860 0.006 1 1368 117 117 GLY HA3 H 3.860 0.006 1 1369 117 117 GLY CA C 47.043 0.004 1 1370 117 117 GLY N N 109.653 0.039 1 1371 118 118 ASP H H 7.698 0.002 1 1372 118 118 ASP HA H 4.539 0.014 1 1373 118 118 ASP HB2 H 2.880 0.007 2 1374 118 118 ASP HB3 H 2.553 0.010 2 1375 118 118 ASP CA C 57.294 0.000 1 1376 118 118 ASP CB C 41.165 0.069 1 1377 118 118 ASP N N 122.593 0.000 1 1378 119 119 VAL H H 8.438 0.005 1 1379 119 119 VAL HA H 3.414 0.010 1 1380 119 119 VAL HB H 2.200 0.009 1 1381 119 119 VAL HG1 H 0.906 0.005 2 1382 119 119 VAL HG2 H 0.954 0.009 2 1383 119 119 VAL CA C 67.385 0.005 1 1384 119 119 VAL CB C 31.767 0.028 1 1385 119 119 VAL CG1 C 21.838 0.053 2 1386 119 119 VAL CG2 C 24.342 0.015 2 1387 119 119 VAL N N 122.596 0.067 1 1388 120 120 ALA H H 7.881 0.003 1 1389 120 120 ALA HA H 4.182 0.000 1 1390 120 120 ALA HB H 1.611 0.016 1 1391 120 120 ALA CA C 55.699 0.000 1 1392 120 120 ALA CB C 18.534 0.088 1 1393 120 120 ALA N N 121.343 0.045 1 1394 121 121 LYS H H 7.967 0.004 1 1395 121 121 LYS HA H 4.049 0.004 1 1396 121 121 LYS HB2 H 1.997 0.003 1 1397 121 121 LYS HB3 H 1.997 0.002 1 1398 121 121 LYS HG2 H 1.673 0.008 2 1399 121 121 LYS HG3 H 1.522 0.000 2 1400 121 121 LYS HD2 H 1.710 0.018 1 1401 121 121 LYS HD3 H 1.710 0.018 1 1402 121 121 LYS HE2 H 2.974 0.001 1 1403 121 121 LYS HE3 H 2.974 0.001 1 1404 121 121 LYS CA C 59.726 0.073 1 1405 121 121 LYS CB C 32.807 0.056 1 1406 121 121 LYS CG C 25.774 0.074 1 1407 121 121 LYS CD C 29.830 0.063 1 1408 121 121 LYS CE C 42.201 0.042 1 1409 121 121 LYS N N 117.591 0.073 1 1410 122 122 LYS H H 7.981 0.008 1 1411 122 122 LYS HA H 4.183 0.003 1 1412 122 122 LYS HB2 H 1.934 0.001 1 1413 122 122 LYS HB3 H 1.934 0.001 1 1414 122 122 LYS HG2 H 1.483 0.000 1 1415 122 122 LYS HG3 H 1.483 0.000 1 1416 122 122 LYS HD2 H 1.563 0.001 2 1417 122 122 LYS HD3 H 1.458 0.001 2 1418 122 122 LYS HE2 H 2.731 0.001 2 1419 122 122 LYS HE3 H 2.662 0.003 2 1420 122 122 LYS CA C 58.977 0.001 1 1421 122 122 LYS CB C 32.273 0.016 1 1422 122 122 LYS CG C 24.820 0.000 1 1423 122 122 LYS CD C 28.659 0.000 1 1424 122 122 LYS CE C 41.701 0.000 1 1425 122 122 LYS N N 120.648 0.011 1 1426 123 123 LEU H H 8.630 0.006 1 1427 123 123 LEU HA H 4.287 0.007 1 1428 123 123 LEU HB2 H 2.207 0.004 2 1429 123 123 LEU HB3 H 1.808 0.001 2 1430 123 123 LEU HG H 1.827 0.001 1 1431 123 123 LEU HD1 H 0.807 0.020 2 1432 123 123 LEU HD2 H 0.792 0.014 2 1433 123 123 LEU C C 179.799 0.000 1 1434 123 123 LEU CA C 58.425 0.050 1 1435 123 123 LEU CB C 41.712 0.020 1 1436 123 123 LEU CG C 27.306 0.000 1 1437 123 123 LEU CD1 C 24.811 0.019 2 1438 123 123 LEU CD2 C 26.813 0.009 2 1439 123 123 LEU N N 120.236 0.027 1 1440 124 124 GLY H H 8.397 0.006 1 1441 124 124 GLY HA2 H 4.034 0.010 2 1442 124 124 GLY HA3 H 3.849 0.006 2 1443 124 124 GLY CA C 48.169 0.033 1 1444 124 124 GLY N N 106.283 0.148 1 1445 125 125 GLU H H 8.031 0.002 1 1446 125 125 GLU HA H 4.083 0.000 1 1447 125 125 GLU HB2 H 2.196 0.007 1 1448 125 125 GLU HB3 H 2.196 0.007 1 1449 125 125 GLU HG2 H 2.392 0.000 2 1450 125 125 GLU HG3 H 2.182 0.000 2 1451 125 125 GLU CA C 59.630 0.000 1 1452 125 125 GLU CB C 30.052 0.003 1 1453 125 125 GLU CG C 36.257 0.000 1 1454 125 125 GLU N N 122.485 0.032 1 1455 126 126 MET H H 8.645 0.004 1 1456 126 126 MET HA H 4.076 0.003 1 1457 126 126 MET HB2 H 2.397 0.010 1 1458 126 126 MET HB3 H 2.397 0.010 1 1459 126 126 MET HG2 H 2.826 0.008 2 1460 126 126 MET HG3 H 2.561 0.002 2 1461 126 126 MET HE H 1.886 0.002 1 1462 126 126 MET CA C 59.393 0.000 1 1463 126 126 MET CB C 34.231 0.051 1 1464 126 126 MET CG C 32.277 0.003 1 1465 126 126 MET CE C 16.551 0.014 1 1466 126 126 MET N N 118.272 0.086 1 1467 127 127 TRP H H 8.769 0.001 1 1468 127 127 TRP HA H 3.877 0.009 1 1469 127 127 TRP HB2 H 3.244 0.000 2 1470 127 127 TRP HB3 H 3.144 0.000 2 1471 127 127 TRP HD1 H 6.840 0.004 1 1472 127 127 TRP HE1 H 10.419 0.003 1 1473 127 127 TRP HE3 H 5.620 0.003 1 1474 127 127 TRP HZ2 H 7.538 0.003 1 1475 127 127 TRP HZ3 H 6.500 0.005 1 1476 127 127 TRP HH2 H 7.022 0.000 1 1477 127 127 TRP CA C 59.625 0.000 1 1478 127 127 TRP CB C 30.786 0.000 1 1479 127 127 TRP CD1 C 127.772 0.000 1 1480 127 127 TRP CE3 C 120.643 0.016 1 1481 127 127 TRP CZ2 C 114.213 0.025 1 1482 127 127 TRP CZ3 C 121.799 0.018 1 1483 127 127 TRP CH2 C 123.715 0.000 1 1484 127 127 TRP N N 122.727 0.000 1 1485 127 127 TRP NE1 N 129.503 0.027 1 1486 128 128 ASN H H 8.292 0.001 1 1487 128 128 ASN HA H 4.286 0.000 1 1488 128 128 ASN HB2 H 2.848 0.008 2 1489 128 128 ASN HB3 H 2.766 0.000 2 1490 128 128 ASN HD21 H 7.034 0.002 1 1491 128 128 ASN HD22 H 7.344 0.000 1 1492 128 128 ASN CA C 55.775 0.000 1 1493 128 128 ASN CB C 38.545 0.011 1 1494 128 128 ASN N N 116.784 0.002 1 1495 128 128 ASN ND2 N 113.287 0.029 1 1496 129 129 ASN H H 7.526 0.003 1 1497 129 129 ASN HA H 4.737 0.000 1 1498 129 129 ASN HB2 H 2.975 0.014 2 1499 129 129 ASN HB3 H 2.689 0.001 2 1500 129 129 ASN HD21 H 6.971 0.000 1 1501 129 129 ASN HD22 H 7.600 0.000 1 1502 129 129 ASN CA C 53.244 0.000 1 1503 129 129 ASN CB C 39.743 0.012 1 1504 129 129 ASN N N 115.599 0.017 1 1505 129 129 ASN ND2 N 112.804 0.004 1 1506 130 130 THR H H 7.272 0.004 1 1507 130 130 THR HA H 4.124 0.009 1 1508 130 130 THR HB H 3.753 0.002 1 1509 130 130 THR HG1 H 5.319 0.000 1 1510 130 130 THR HG2 H 1.188 0.004 1 1511 130 130 THR C C 173.340 0.000 1 1512 130 130 THR CA C 63.967 0.004 1 1513 130 130 THR CB C 69.039 0.051 1 1514 130 130 THR CG2 C 21.601 0.034 1 1515 130 130 THR N N 119.509 0.034 1 1516 131 131 ALA H H 9.077 0.005 1 1517 131 131 ALA HA H 4.137 0.004 1 1518 131 131 ALA HB H 1.535 0.005 1 1519 131 131 ALA CA C 52.247 0.012 1 1520 131 131 ALA CB C 19.288 0.052 1 1521 131 131 ALA N N 130.703 0.020 1 1522 132 132 ALA H H 8.708 0.004 1 1523 132 132 ALA HA H 3.795 0.002 1 1524 132 132 ALA HB H 1.449 0.012 1 1525 132 132 ALA C C 181.273 0.000 1 1526 132 132 ALA CA C 56.362 0.049 1 1527 132 132 ALA CB C 18.444 0.061 1 1528 132 132 ALA N N 124.332 0.014 1 1529 133 133 ASP H H 8.829 0.003 1 1530 133 133 ASP HA H 4.387 0.008 1 1531 133 133 ASP HB2 H 2.687 0.006 2 1532 133 133 ASP HB3 H 2.488 0.003 2 1533 133 133 ASP CA C 57.361 0.000 1 1534 133 133 ASP CB C 40.252 0.035 1 1535 133 133 ASP N N 115.105 0.037 1 1536 134 134 ASP H H 7.313 0.003 1 1537 134 134 ASP HA H 4.818 0.007 1 1538 134 134 ASP HB2 H 2.864 0.013 2 1539 134 134 ASP HB3 H 2.753 0.006 2 1540 134 134 ASP CA C 55.870 0.004 1 1541 134 134 ASP CB C 41.730 0.007 1 1542 134 134 ASP N N 117.502 0.017 1 1543 135 135 LYS H H 7.739 0.007 1 1544 135 135 LYS HA H 4.436 0.022 1 1545 135 135 LYS HB2 H 1.748 0.014 1 1546 135 135 LYS HB3 H 1.748 0.014 1 1547 135 135 LYS HG2 H 1.012 0.008 2 1548 135 135 LYS HG3 H -0.044 0.004 2 1549 135 135 LYS HD2 H 0.905 0.002 2 1550 135 135 LYS HD3 H 0.740 0.009 2 1551 135 135 LYS HE2 H 1.731 0.005 2 1552 135 135 LYS HE3 H 1.236 0.006 2 1553 135 135 LYS CA C 59.171 0.012 1 1554 135 135 LYS CB C 34.205 0.091 1 1555 135 135 LYS CG C 26.628 0.057 1 1556 135 135 LYS CD C 29.798 0.002 1 1557 135 135 LYS CE C 42.219 0.000 1 1558 135 135 LYS N N 118.514 0.087 1 1559 136 136 GLN H H 7.414 0.002 1 1560 136 136 GLN HA H 4.392 0.003 1 1561 136 136 GLN HB2 H 2.325 0.002 2 1562 136 136 GLN HB3 H 2.248 0.003 2 1563 136 136 GLN HG2 H 2.678 0.001 2 1564 136 136 GLN HG3 H 2.508 0.000 2 1565 136 136 GLN HE21 H 6.464 0.000 1 1566 136 136 GLN HE22 H 7.126 0.000 1 1567 136 136 GLN CA C 60.893 0.000 1 1568 136 136 GLN CB C 27.302 0.053 1 1569 136 136 GLN CG C 34.760 0.000 1 1570 136 136 GLN N N 118.108 0.040 1 1571 136 136 GLN NE2 N 114.303 0.000 1 1572 137 137 PRO HA H 4.237 0.000 1 1573 137 137 PRO HB2 H 2.235 0.000 2 1574 137 137 PRO HB3 H 1.300 0.001 2 1575 137 137 PRO HG2 H 2.055 0.001 2 1576 137 137 PRO HG3 H 1.991 0.001 2 1577 137 137 PRO HD2 H 3.803 0.001 2 1578 137 137 PRO HD3 H 3.686 0.001 2 1579 137 137 PRO CA C 66.588 0.005 1 1580 137 137 PRO CB C 31.291 0.018 1 1581 137 137 PRO CG C 28.797 0.000 1 1582 137 137 PRO CD C 50.220 0.084 1 1583 138 138 TYR H H 7.187 0.002 1 1584 138 138 TYR HA H 4.234 0.003 1 1585 138 138 TYR HB2 H 3.712 0.010 2 1586 138 138 TYR HB3 H 3.479 0.012 2 1587 138 138 TYR HD1 H 7.455 0.007 1 1588 138 138 TYR HD2 H 7.455 0.007 1 1589 138 138 TYR HE1 H 7.249 0.016 1 1590 138 138 TYR HE2 H 7.249 0.016 1 1591 138 138 TYR CA C 61.661 0.000 1 1592 138 138 TYR CB C 38.481 0.032 1 1593 138 138 TYR CD1 C 132.774 0.058 1 1594 138 138 TYR CD2 C 132.774 0.058 1 1595 138 138 TYR CE1 C 118.900 0.086 1 1596 138 138 TYR CE2 C 118.900 0.086 1 1597 138 138 TYR N N 115.413 0.063 1 1598 139 139 GLU H H 8.137 0.000 1 1599 139 139 GLU HA H 4.247 0.006 1 1600 139 139 GLU HB2 H 2.340 0.008 2 1601 139 139 GLU HB3 H 2.188 0.000 2 1602 139 139 GLU HG2 H 2.519 0.010 2 1603 139 139 GLU HG3 H 2.353 0.000 2 1604 139 139 GLU CA C 59.726 0.026 1 1605 139 139 GLU CB C 29.781 0.031 1 1606 139 139 GLU CG C 36.240 0.025 1 1607 139 139 GLU N N 119.697 0.001 1 1608 140 140 LYS H H 9.028 0.008 1 1609 140 140 LYS HA H 4.180 0.005 1 1610 140 140 LYS HB2 H 1.903 0.001 2 1611 140 140 LYS HB3 H 1.877 0.000 2 1612 140 140 LYS HG2 H 1.649 0.001 2 1613 140 140 LYS HG3 H 1.529 0.003 2 1614 140 140 LYS HD2 H 1.690 0.001 1 1615 140 140 LYS HD3 H 1.690 0.001 1 1616 140 140 LYS HE2 H 2.981 0.002 1 1617 140 140 LYS HE3 H 2.981 0.002 1 1618 140 140 LYS CA C 59.535 0.019 1 1619 140 140 LYS CB C 32.304 0.064 1 1620 140 140 LYS CG C 25.814 0.000 1 1621 140 140 LYS CD C 29.281 0.031 1 1622 140 140 LYS CE C 42.222 0.000 1 1623 140 140 LYS N N 120.298 0.022 1 1624 141 141 LYS H H 7.648 0.003 1 1625 141 141 LYS HA H 4.129 0.001 1 1626 141 141 LYS HB2 H 1.950 0.001 1 1627 141 141 LYS HB3 H 1.950 0.001 1 1628 141 141 LYS HG2 H 1.488 0.002 1 1629 141 141 LYS HG3 H 1.488 0.002 1 1630 141 141 LYS HD2 H 1.754 0.010 1 1631 141 141 LYS HD3 H 1.754 0.010 1 1632 141 141 LYS HE2 H 2.968 0.008 1 1633 141 141 LYS HE3 H 2.968 0.008 1 1634 141 141 LYS CA C 59.805 0.012 1 1635 141 141 LYS CB C 32.789 0.079 1 1636 141 141 LYS CG C 25.319 0.000 1 1637 141 141 LYS CD C 29.809 0.047 1 1638 141 141 LYS CE C 42.223 0.000 1 1639 141 141 LYS N N 120.118 0.035 1 1640 142 142 ALA H H 8.457 0.002 1 1641 142 142 ALA HA H 4.003 0.000 1 1642 142 142 ALA HB H 1.631 0.010 1 1643 142 142 ALA CA C 55.927 0.000 1 1644 142 142 ALA CB C 18.010 0.024 1 1645 142 142 ALA N N 121.100 0.043 1 1646 143 143 ALA H H 8.312 0.002 1 1647 143 143 ALA HA H 4.290 0.000 1 1648 143 143 ALA HB H 1.646 0.016 1 1649 143 143 ALA CA C 55.496 0.000 1 1650 143 143 ALA CB C 18.383 0.099 1 1651 143 143 ALA N N 121.481 0.042 1 1652 144 144 LYS H H 7.844 0.002 1 1653 144 144 LYS HA H 4.255 0.003 1 1654 144 144 LYS HB2 H 2.067 0.008 1 1655 144 144 LYS HB3 H 2.067 0.008 1 1656 144 144 LYS HG2 H 1.616 0.002 1 1657 144 144 LYS HG3 H 1.616 0.002 1 1658 144 144 LYS HD2 H 1.746 0.005 1 1659 144 144 LYS HD3 H 1.746 0.005 1 1660 144 144 LYS HE2 H 3.009 0.001 1 1661 144 144 LYS HE3 H 3.009 0.001 1 1662 144 144 LYS CA C 58.817 0.082 1 1663 144 144 LYS CB C 31.994 0.042 1 1664 144 144 LYS CG C 24.823 0.003 1 1665 144 144 LYS CD C 28.796 0.000 1 1666 144 144 LYS CE C 42.226 0.000 1 1667 144 144 LYS N N 119.907 0.017 1 1668 145 145 LEU H H 8.166 0.005 1 1669 145 145 LEU HA H 4.252 0.008 1 1670 145 145 LEU HB2 H 2.037 0.001 2 1671 145 145 LEU HB3 H 1.504 0.005 2 1672 145 145 LEU HG H 2.003 0.003 1 1673 145 145 LEU HD1 H 0.954 0.006 2 1674 145 145 LEU HD2 H 0.955 0.005 2 1675 145 145 LEU CA C 57.834 0.044 1 1676 145 145 LEU CB C 41.714 0.027 1 1677 145 145 LEU CG C 26.808 0.000 1 1678 145 145 LEU CD1 C 22.296 0.065 2 1679 145 145 LEU CD2 C 26.312 0.000 2 1680 145 145 LEU N N 119.865 0.030 1 1681 146 146 LYS H H 8.432 0.001 1 1682 146 146 LYS HA H 4.123 0.007 1 1683 146 146 LYS HB2 H 2.166 0.000 2 1684 146 146 LYS HB3 H 1.983 0.003 2 1685 146 146 LYS HG2 H 1.568 0.002 1 1686 146 146 LYS HG3 H 1.568 0.002 1 1687 146 146 LYS HD2 H 1.736 0.014 1 1688 146 146 LYS HD3 H 1.736 0.014 1 1689 146 146 LYS HE2 H 2.936 0.003 1 1690 146 146 LYS HE3 H 2.936 0.003 1 1691 146 146 LYS CA C 60.142 0.014 1 1692 146 146 LYS CB C 32.327 0.075 1 1693 146 146 LYS CG C 25.310 0.022 1 1694 146 146 LYS CD C 29.776 0.084 1 1695 146 146 LYS CE C 42.223 0.000 1 1696 146 146 LYS N N 123.226 0.067 1 1697 147 147 GLU H H 8.047 0.001 1 1698 147 147 GLU HA H 4.181 0.001 1 1699 147 147 GLU HB2 H 2.251 0.007 1 1700 147 147 GLU HB3 H 2.251 0.007 1 1701 147 147 GLU HG2 H 2.514 0.004 2 1702 147 147 GLU HG3 H 2.253 0.000 2 1703 147 147 GLU CA C 59.688 0.070 1 1704 147 147 GLU CB C 29.828 0.087 1 1705 147 147 GLU CG C 36.770 0.046 1 1706 147 147 GLU N N 119.784 0.070 1 1707 148 148 LYS H H 7.604 0.002 1 1708 148 148 LYS HA H 4.110 0.001 1 1709 148 148 LYS HB2 H 1.991 0.001 1 1710 148 148 LYS HB3 H 1.991 0.001 1 1711 148 148 LYS HG2 H 1.576 0.001 1 1712 148 148 LYS HG3 H 1.576 0.001 1 1713 148 148 LYS HD2 H 1.712 0.002 1 1714 148 148 LYS HD3 H 1.712 0.002 1 1715 148 148 LYS HE2 H 3.094 0.004 1 1716 148 148 LYS HE3 H 3.094 0.004 1 1717 148 148 LYS CA C 59.447 0.032 1 1718 148 148 LYS CB C 32.777 0.036 1 1719 148 148 LYS CG C 24.954 0.003 1 1720 148 148 LYS CD C 29.859 0.004 1 1721 148 148 LYS CE C 42.709 0.020 1 1722 148 148 LYS N N 119.574 0.049 1 1723 149 149 TYR H H 8.083 0.005 1 1724 149 149 TYR HA H 4.425 0.000 1 1725 149 149 TYR HB2 H 3.279 0.000 1 1726 149 149 TYR HB3 H 3.279 0.000 1 1727 149 149 TYR HD1 H 7.094 0.007 1 1728 149 149 TYR HD2 H 7.094 0.007 1 1729 149 149 TYR HE1 H 6.642 0.007 1 1730 149 149 TYR HE2 H 6.642 0.007 1 1731 149 149 TYR CA C 61.372 0.000 1 1732 149 149 TYR CB C 38.611 0.060 1 1733 149 149 TYR CD1 C 133.751 0.060 1 1734 149 149 TYR CD2 C 133.751 0.060 1 1735 149 149 TYR CE1 C 118.194 0.082 1 1736 149 149 TYR CE2 C 118.194 0.082 1 1737 149 149 TYR N N 120.291 0.056 1 1738 150 150 GLU H H 8.523 0.004 1 1739 150 150 GLU HA H 3.774 0.004 1 1740 150 150 GLU HB2 H 2.261 0.003 2 1741 150 150 GLU HB3 H 2.060 0.000 2 1742 150 150 GLU HG2 H 2.695 0.002 2 1743 150 150 GLU HG3 H 2.400 0.003 2 1744 150 150 GLU CA C 59.609 0.056 1 1745 150 150 GLU CB C 29.311 0.033 1 1746 150 150 GLU CG C 37.225 0.046 1 1747 150 150 GLU N N 117.509 0.034 1 1748 151 151 LYS H H 7.594 0.004 1 1749 151 151 LYS HA H 4.138 0.000 1 1750 151 151 LYS HB2 H 2.042 0.009 1 1751 151 151 LYS HB3 H 2.042 0.009 1 1752 151 151 LYS HG2 H 1.538 0.000 2 1753 151 151 LYS HG3 H 1.676 0.000 2 1754 151 151 LYS HD2 H 1.698 0.005 1 1755 151 151 LYS HD3 H 1.698 0.005 1 1756 151 151 LYS HE2 H 3.091 0.009 1 1757 151 151 LYS HE3 H 3.091 0.009 1 1758 151 151 LYS CA C 59.406 0.045 1 1759 151 151 LYS CB C 32.608 0.071 1 1760 151 151 LYS CG C 25.339 0.033 1 1761 151 151 LYS CD C 29.294 0.002 1 1762 151 151 LYS CE C 42.221 0.000 1 1763 151 151 LYS N N 119.328 0.076 1 1764 152 152 ASP H H 8.782 0.005 1 1765 152 152 ASP HA H 4.477 0.003 1 1766 152 152 ASP HB2 H 2.846 0.007 2 1767 152 152 ASP HB3 H 2.484 0.000 2 1768 152 152 ASP CA C 57.490 0.000 1 1769 152 152 ASP CB C 40.082 0.034 1 1770 152 152 ASP N N 122.701 0.073 1 1771 153 153 ILE H H 9.119 0.011 1 1772 153 153 ILE HA H 4.031 0.007 1 1773 153 153 ILE HB H 1.441 0.003 1 1774 153 153 ILE HG12 H 1.151 0.005 2 1775 153 153 ILE HG13 H 1.135 0.007 2 1776 153 153 ILE HG2 H 0.769 0.008 1 1777 153 153 ILE HD1 H 0.776 0.005 1 1778 153 153 ILE CA C 62.116 0.008 1 1779 153 153 ILE CB C 37.257 0.015 1 1780 153 153 ILE CG1 C 28.301 0.000 1 1781 153 153 ILE CG2 C 18.379 0.049 1 1782 153 153 ILE CD1 C 12.884 0.003 1 1783 153 153 ILE N N 121.861 0.037 1 1784 154 154 ALA H H 7.325 0.004 1 1785 154 154 ALA HA H 4.163 0.000 1 1786 154 154 ALA HB H 1.544 0.018 1 1787 154 154 ALA CA C 55.039 0.000 1 1788 154 154 ALA CB C 18.123 0.054 1 1789 154 154 ALA N N 124.163 0.017 1 1790 155 155 ALA H H 7.653 0.004 1 1791 155 155 ALA HA H 4.234 0.001 1 1792 155 155 ALA HB H 1.514 0.008 1 1793 155 155 ALA CA C 54.254 0.000 1 1794 155 155 ALA CB C 18.625 0.045 1 1795 155 155 ALA N N 118.986 0.073 1 1796 156 156 TYR H H 8.041 0.005 1 1797 156 156 TYR HA H 4.287 0.000 1 1798 156 156 TYR HB2 H 3.209 0.001 2 1799 156 156 TYR HB3 H 3.118 0.001 2 1800 156 156 TYR HD1 H 7.118 0.005 1 1801 156 156 TYR HD2 H 7.118 0.005 1 1802 156 156 TYR HE1 H 6.815 0.012 1 1803 156 156 TYR HE2 H 6.815 0.012 1 1804 156 156 TYR CA C 60.421 0.000 1 1805 156 156 TYR CB C 39.221 0.025 1 1806 156 156 TYR CD1 C 133.183 0.019 1 1807 156 156 TYR CD2 C 133.183 0.019 1 1808 156 156 TYR CE1 C 118.375 0.060 1 1809 156 156 TYR CE2 C 118.375 0.060 1 1810 156 156 TYR N N 119.496 0.018 1 1811 157 157 ARG H H 7.977 0.003 1 1812 157 157 ARG HA H 4.123 0.004 1 1813 157 157 ARG HB2 H 1.950 0.005 2 1814 157 157 ARG HB3 H 1.795 0.001 2 1815 157 157 ARG HG2 H 1.711 0.002 2 1816 157 157 ARG HG3 H 1.616 0.005 2 1817 157 157 ARG HD2 H 3.191 0.003 1 1818 157 157 ARG HD3 H 3.191 0.003 1 1819 157 157 ARG CA C 57.017 0.000 1 1820 157 157 ARG CB C 30.961 0.002 1 1821 157 157 ARG CG C 28.307 0.004 1 1822 157 157 ARG CD C 43.715 0.000 1 1823 157 157 ARG N N 117.594 0.026 1 1824 158 158 ALA H H 7.492 0.003 1 1825 158 158 ALA HA H 4.309 0.005 1 1826 158 158 ALA HB H 1.440 0.014 1 1827 158 158 ALA CA C 52.719 0.007 1 1828 158 158 ALA CB C 19.215 0.080 1 1829 158 158 ALA N N 122.909 0.014 1 1830 159 159 LYS H H 7.527 0.002 1 1831 159 159 LYS HA H 4.116 0.004 1 1832 159 159 LYS HB2 H 1.791 0.003 2 1833 159 159 LYS HB3 H 1.720 0.001 2 1834 159 159 LYS HG2 H 1.415 0.002 1 1835 159 159 LYS HG3 H 1.415 0.002 1 1836 159 159 LYS HD2 H 1.669 0.001 1 1837 159 159 LYS HD3 H 1.669 0.001 1 1838 159 159 LYS HE2 H 2.981 0.000 2 1839 159 159 LYS HE3 H 2.982 0.000 2 1840 159 159 LYS CA C 58.053 0.011 1 1841 159 159 LYS CB C 33.768 0.003 1 1842 159 159 LYS CG C 24.820 0.000 1 1843 159 159 LYS CD C 29.294 0.000 1 1844 159 159 LYS CE C 42.224 0.000 1 1845 159 159 LYS N N 124.926 0.000 1 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'SRY.B in complex with 16-mer DNA strand 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 DG H8 H 7.716 0.000 1 2 1 1 DG H1' H 5.734 0.003 1 3 1 1 DG H2' H 2.322 0.001 1 4 1 1 DG H3' H 4.743 0.001 1 5 1 1 DG H4' H 4.113 0.001 1 6 1 1 DG H5' H 4.055 0.000 1 7 1 1 DG H2'' H 2.322 0.001 1 8 1 1 DG H5'' H 3.633 0.005 1 9 2 2 DG H8 H 7.865 0.002 1 10 2 2 DG H1' H 5.535 0.005 1 11 2 2 DG H2' H 2.596 0.006 1 12 2 2 DG H3' H 4.952 0.002 1 13 2 2 DG H4' H 4.214 0.013 1 14 2 2 DG H5' H 3.951 0.006 1 15 2 2 DG H2'' H 2.649 0.025 1 16 2 2 DG H5'' H 4.114 0.000 1 17 3 3 DG H1 H 12.650 0.000 1 18 3 3 DG H8 H 7.823 0.003 1 19 3 3 DG H21 H 6.116 0.000 1 20 3 3 DG H22 H 6.116 0.000 1 21 3 3 DG H1' H 5.760 0.004 1 22 3 3 DG H2' H 2.563 0.001 1 23 3 3 DG H3' H 5.014 0.003 1 24 3 3 DG H4' H 4.204 0.014 1 25 3 3 DG H5' H 3.948 0.007 1 26 3 3 DG H2'' H 2.640 0.001 1 27 3 3 DG H5'' H 4.183 0.022 1 28 4 4 DA H2 H 7.841 0.000 1 29 4 4 DA H8 H 8.174 0.002 1 30 4 4 DA H1' H 6.080 0.011 1 31 4 4 DA H2' H 2.498 0.003 1 32 4 4 DA H3' H 4.939 0.005 1 33 4 4 DA H4' H 4.204 0.014 1 34 4 4 DA H5' H 4.061 0.000 1 35 4 4 DA H2'' H 2.792 0.005 1 36 4 4 DA H5'' H 4.061 0.000 1 37 5 5 DT H3 H 13.384 0.000 1 38 5 5 DT H6 H 7.140 0.002 1 39 5 5 DT H71 H 1.317 0.002 1 40 5 5 DT H72 H 1.317 0.002 1 41 5 5 DT H73 H 1.317 0.002 1 42 5 5 DT H1' H 5.880 0.006 1 43 5 5 DT H2' H 2.081 0.003 1 44 5 5 DT H3' H 4.832 0.005 1 45 5 5 DT H4' H 4.117 0.020 1 46 5 5 DT H5' H 4.040 0.029 1 47 5 5 DT H2'' H 2.429 0.003 1 48 5 5 DT H5'' H 4.028 0.023 1 49 6 6 DC H5 H 5.550 0.008 1 50 6 6 DC H6 H 7.501 0.002 1 51 6 6 DC H41 H 6.809 0.003 1 52 6 6 DC H42 H 8.188 0.008 1 53 6 6 DC H1' H 5.867 0.003 1 54 6 6 DC H2' H 2.016 0.003 1 55 6 6 DC H4' H 4.125 0.000 1 56 6 6 DC H5' H 4.036 0.024 1 57 6 6 DC H2'' H 2.382 0.005 1 58 6 6 DC H5'' H 3.979 0.023 1 59 7 7 DT H3 H 13.546 0.053 1 60 7 7 DT H6 H 7.332 0.003 1 61 7 7 DT H71 H 1.660 0.005 1 62 7 7 DT H72 H 1.660 0.005 1 63 7 7 DT H73 H 1.660 0.005 1 64 7 7 DT H1' H 5.382 0.003 1 65 7 7 DT H2' H 2.123 0.000 1 66 7 7 DT H3' H 4.845 0.002 1 67 7 7 DT H4' H 4.051 0.031 1 68 7 7 DT H5' H 4.025 0.010 1 69 7 7 DT H2'' H 2.322 0.004 1 70 7 7 DT H5'' H 3.969 0.031 1 71 8 8 DA H2 H 6.868 0.013 1 72 8 8 DA H8 H 8.219 0.003 1 73 8 8 DA H1' H 5.850 0.004 1 74 8 8 DA H2' H 2.746 0.005 1 75 8 8 DA H3' H 5.056 0.000 1 76 8 8 DA H4' H 4.320 0.009 1 77 8 8 DA H5' H 3.973 0.030 1 78 8 8 DA H2'' H 2.861 0.003 1 79 8 8 DA H5'' H 3.988 0.040 1 80 9 9 DA H2 H 7.069 0.006 1 81 9 9 DA H8 H 8.145 0.002 1 82 9 9 DA H1' H 5.845 0.004 1 83 9 9 DA H2' H 2.654 0.002 1 84 9 9 DA H3' H 5.037 0.003 1 85 9 9 DA H4' H 4.395 0.016 1 86 9 9 DA H5' H 4.268 0.032 1 87 9 9 DA H2'' H 2.872 0.001 1 88 9 9 DA H5'' H 4.203 0.011 1 89 10 10 DA H2 H 7.765 0.008 1 90 10 10 DA H8 H 8.243 0.004 1 91 10 10 DA H1' H 5.523 0.004 1 92 10 10 DA H2' H 2.567 0.001 1 93 10 10 DA H3' H 5.060 0.014 1 94 10 10 DA H4' H 4.397 0.019 1 95 10 10 DA H5' H 4.353 0.034 1 96 10 10 DA H2'' H 2.784 0.002 1 97 10 10 DA H5'' H 4.202 0.010 1 98 11 11 DC H5 H 5.415 0.002 1 99 11 11 DC H6 H 7.362 0.002 1 100 11 11 DC H41 H 6.516 0.009 1 101 11 11 DC H42 H 8.123 0.002 1 102 11 11 DC H1' H 5.420 0.000 1 103 11 11 DC H2' H 1.978 0.000 1 104 11 11 DC H3' H 5.019 0.013 1 105 11 11 DC H4' H 4.195 0.009 1 106 11 11 DC H2'' H 2.182 0.000 1 107 12 12 DA H2 H 7.579 0.012 1 108 12 12 DA H8 H 8.285 0.004 1 109 12 12 DA H62 H 6.277 0.000 1 110 12 12 DA H1' H 5.984 0.005 1 111 12 12 DA H2' H 1.639 0.000 1 112 12 12 DA H3' H 4.745 0.004 1 113 12 12 DA H4' H 4.455 0.000 1 114 12 12 DA H5' H 4.121 0.033 1 115 12 12 DA H2'' H 2.080 0.002 1 116 12 12 DA H5'' H 4.121 0.033 1 117 13 13 DA H2 H 7.641 0.027 1 118 13 13 DA H8 H 8.287 0.002 1 119 13 13 DA H61 H 6.071 0.014 1 120 13 13 DA H62 H 7.942 0.007 1 121 13 13 DA H1' H 5.960 0.007 1 122 13 13 DA H2' H 2.521 0.003 1 123 13 13 DA H3' H 4.955 0.001 1 124 13 13 DA H4' H 4.385 0.013 1 125 13 13 DA H5' H 3.449 0.000 1 126 13 13 DA H2'' H 2.880 0.005 1 127 13 13 DA H5'' H 4.117 0.020 1 128 14 14 DT H3 H 13.368 0.002 1 129 14 14 DT H6 H 6.893 0.002 1 130 14 14 DT H71 H 1.581 0.001 1 131 14 14 DT H72 H 1.581 0.001 1 132 14 14 DT H73 H 1.581 0.001 1 133 14 14 DT H1' H 5.644 0.002 1 134 14 14 DT H2' H 1.628 0.011 1 135 14 14 DT H3' H 4.795 0.002 1 136 14 14 DT H4' H 4.118 0.011 1 137 14 14 DT H5' H 4.120 0.011 1 138 14 14 DT H2'' H 1.917 0.004 1 139 14 14 DT H5'' H 3.743 0.002 1 140 15 15 DG H8 H 7.871 0.002 1 141 15 15 DG H1' H 5.788 0.004 1 142 15 15 DG H2' H 2.577 0.001 1 143 15 15 DG H3' H 4.933 0.000 1 144 15 15 DG H4' H 4.129 0.019 1 145 15 15 DG H5' H 3.782 0.000 1 146 15 15 DG H2'' H 2.650 0.000 1 147 15 15 DG H5'' H 4.077 0.026 1 148 16 16 DC H5 H 5.767 0.013 1 149 16 16 DC H6 H 7.683 0.002 1 150 16 16 DC H1' H 6.286 0.001 1 151 16 16 DC H2' H 2.226 0.004 1 152 16 16 DC H3' H 4.497 0.002 1 153 16 16 DC H4' H 4.165 0.001 1 154 16 16 DC H5' H 4.046 0.003 1 155 16 16 DC H2'' H 2.327 0.002 1 156 16 16 DC H5'' H 4.046 0.003 1 stop_ save_ save_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'SRY.B in complex with 16-mer DNA strand 2' _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 1 1 DG H8 H 7.897 0.004 1 2 1 1 DG H1' H 6.056 0.006 1 3 1 1 DG H2' H 2.593 0.003 1 4 1 1 DG H3' H 4.838 0.004 1 5 1 1 DG H4' H 4.220 0.002 1 6 1 1 DG H5' H 3.733 0.001 1 7 1 1 DG H2'' H 2.669 0.003 1 8 1 1 DG H5'' H 3.733 0.001 1 9 2 2 DC H5 H 5.757 0.003 1 10 2 2 DC H6 H 7.494 0.004 1 11 2 2 DC H41 H 7.691 0.000 1 12 2 2 DC H42 H 7.691 0.000 1 13 2 2 DC H1' H 5.815 0.006 1 14 2 2 DC H2' H 1.997 0.007 1 15 2 2 DC H3' H 4.929 0.003 1 16 2 2 DC H4' H 4.183 0.003 1 17 2 2 DC H5' H 4.066 0.002 1 18 2 2 DC H2'' H 2.198 0.003 1 19 2 2 DC H5'' H 4.066 0.002 1 20 3 3 DA H2 H 7.768 0.001 1 21 3 3 DA H8 H 8.393 0.002 1 22 3 3 DA H1' H 6.253 0.004 1 23 3 3 DA H2' H 2.340 0.006 1 24 3 3 DA H3' H 4.915 0.001 1 25 3 3 DA H4' H 4.207 0.021 1 26 3 3 DA H5' H 4.195 0.019 1 27 3 3 DA H2'' H 2.512 0.002 1 28 3 3 DA H5'' H 4.065 0.000 1 29 4 4 DT H3 H 12.896 0.012 1 30 4 4 DT H6 H 6.857 0.002 1 31 4 4 DT H71 H 1.657 0.007 1 32 4 4 DT H72 H 1.657 0.007 1 33 4 4 DT H73 H 1.657 0.007 1 34 4 4 DT H1' H 6.124 0.007 1 35 4 4 DT H2' H 1.295 0.015 1 36 4 4 DT H3' H 4.718 0.010 1 37 4 4 DT H4' H 4.206 0.008 1 38 4 4 DT H5' H 3.831 0.010 1 39 4 4 DT H2'' H 1.429 0.003 1 40 4 4 DT H5'' H 3.831 0.010 1 41 5 5 DT H3 H 13.637 0.010 1 42 5 5 DT H6 H 7.188 0.005 1 43 5 5 DT H71 H 1.825 0.003 1 44 5 5 DT H72 H 1.825 0.003 1 45 5 5 DT H73 H 1.825 0.003 1 46 5 5 DT H1' H 5.381 0.002 1 47 5 5 DT H2' H 2.053 0.006 1 48 5 5 DT H3' H 4.729 0.013 1 49 5 5 DT H4' H 2.667 0.003 1 50 5 5 DT H5' H 3.679 0.000 1 51 5 5 DT H2'' H 2.491 0.001 1 52 5 5 DT H5'' H 3.782 0.000 1 53 6 6 DG H1 H 12.166 0.007 1 54 6 6 DG H8 H 8.036 0.002 1 55 6 6 DG H1' H 5.313 0.001 1 56 6 6 DG H2' H 2.851 0.005 1 57 6 6 DG H3' H 4.961 0.000 1 58 6 6 DG H4' H 4.338 0.006 1 59 6 6 DG H5' H 3.798 0.004 1 60 6 6 DG H2'' H 2.851 0.005 1 61 6 6 DG H5'' H 3.945 0.007 1 62 7 7 DT H3 H 13.869 0.013 1 63 7 7 DT H6 H 7.407 0.002 1 64 7 7 DT H71 H 1.427 0.001 1 65 7 7 DT H72 H 1.427 0.001 1 66 7 7 DT H73 H 1.427 0.001 1 67 7 7 DT H1' H 5.930 0.023 1 68 7 7 DT H2' H 1.786 0.005 1 69 7 7 DT H3' H 5.020 0.000 1 70 7 7 DT H4' H 4.345 0.007 1 71 7 7 DT H5' H 3.949 0.015 1 72 7 7 DT H2'' H 2.146 0.000 1 73 7 7 DT H5'' H 4.171 0.001 1 74 8 8 DT H3 H 13.952 0.010 1 75 8 8 DT H6 H 7.437 0.003 1 76 8 8 DT H71 H 1.666 0.005 1 77 8 8 DT H72 H 1.666 0.005 1 78 8 8 DT H73 H 1.666 0.005 1 79 8 8 DT H1' H 6.137 0.007 1 80 8 8 DT H2' H 2.172 0.004 1 81 8 8 DT H3' H 4.934 0.002 1 82 8 8 DT H4' H 4.190 0.013 1 83 8 8 DT H5' H 4.075 0.003 1 84 8 8 DT H2'' H 2.692 0.004 1 85 8 8 DT H5'' H 3.895 0.025 1 86 9 9 DT H3 H 13.521 0.006 1 87 9 9 DT H6 H 7.411 0.003 1 88 9 9 DT H71 H 1.721 0.001 1 89 9 9 DT H72 H 1.721 0.001 1 90 9 9 DT H73 H 1.721 0.001 1 91 9 9 DT H1' H 5.522 0.002 1 92 9 9 DT H2' H 1.900 0.000 1 93 9 9 DT H3' H 4.766 0.000 1 94 9 9 DT H4' H 4.346 0.000 1 95 9 9 DT H5' H 3.970 0.001 1 96 9 9 DT H2'' H 2.249 0.003 1 97 9 9 DT H5'' H 4.182 0.009 1 98 10 10 DA H2 H 7.184 0.009 1 99 10 10 DA H8 H 8.188 0.002 1 100 10 10 DA H1' H 5.820 0.003 1 101 10 10 DA H2' H 2.670 0.000 1 102 10 10 DA H2'' H 2.837 0.002 1 103 11 11 DG H1 H 12.441 0.010 1 104 11 11 DG H8 H 7.659 0.001 1 105 11 11 DG H1' H 5.567 0.002 1 106 11 11 DG H2' H 2.535 0.003 1 107 11 11 DG H3' H 4.982 0.002 1 108 11 11 DG H4' H 4.323 0.017 1 109 11 11 DG H5' H 4.137 0.000 1 110 11 11 DG H2'' H 2.684 0.002 1 111 11 11 DG H5'' H 4.137 0.000 1 112 12 12 DA H2 H 7.735 0.005 1 113 12 12 DA H8 H 8.038 0.001 1 114 12 12 DA H61 H 7.501 0.011 1 115 12 12 DA H62 H 7.501 0.011 1 116 12 12 DA H1' H 6.133 0.001 1 117 12 12 DA H2' H 2.488 0.002 1 118 12 12 DA H3' H 4.954 0.002 1 119 12 12 DA H4' H 4.332 0.002 1 120 12 12 DA H5' H 4.167 0.005 1 121 12 12 DA H2'' H 2.767 0.001 1 122 12 12 DA H5'' H 4.167 0.005 1 123 13 13 DT H3 H 13.491 0.000 1 124 13 13 DT H6 H 7.111 0.002 1 125 13 13 DT H71 H 1.434 0.004 1 126 13 13 DT H72 H 1.434 0.004 1 127 13 13 DT H73 H 1.434 0.004 1 128 13 13 DT H1' H 5.862 0.003 1 129 13 13 DT H2' H 1.991 0.002 1 130 13 13 DT H3' H 4.807 0.000 1 131 13 13 DT H4' H 4.179 0.000 1 132 13 13 DT H5' H 4.118 0.003 1 133 13 13 DT H2'' H 2.305 0.002 1 134 13 13 DT H5'' H 4.016 0.004 1 135 14 14 DC H5 H 5.699 0.003 1 136 14 14 DC H6 H 7.492 0.003 1 137 14 14 DC H41 H 6.598 0.000 1 138 14 14 DC H4' H 4.338 0.000 1 139 14 14 DC H5' H 4.178 0.000 1 140 14 14 DC H5'' H 4.178 0.000 1 141 15 15 DC H5 H 5.889 0.003 1 142 15 15 DC H6 H 7.717 0.003 1 143 15 15 DC H1' H 6.023 0.003 1 144 15 15 DC H2' H 2.155 0.004 1 145 15 15 DC H3' H 4.745 0.000 1 146 15 15 DC H4' H 4.027 0.025 1 147 15 15 DC H5' H 3.981 0.029 1 148 15 15 DC H2'' H 2.360 0.001 1 149 15 15 DC H5'' H 3.981 0.029 1 150 16 16 DC H5 H 5.953 0.004 1 151 16 16 DC H6 H 7.716 0.001 1 152 16 16 DC H1' H 6.233 0.007 1 153 16 16 DC H2' H 2.260 0.003 1 154 16 16 DC H3' H 4.503 0.003 1 155 16 16 DC H4' H 3.998 0.021 1 156 16 16 DC H5' H 4.047 0.028 1 157 16 16 DC H2'' H 2.303 0.004 1 158 16 16 DC H5'' H 4.047 0.028 1 stop_ save_