data_19095 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side-chain 1H, 13C and 15N resonance assignments of the OB domain of the single-stranded DNA binding protein from Sulfolobus Solfataricus ; _BMRB_accession_number 19095 _BMRB_flat_file_name bmr19095.str _Entry_type original _Submission_date 2013-03-17 _Accession_date 2013-03-17 _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 Gamsjaeger Roland . . 2 Kariawasam Ruvini . . 3 Touma Christine . . 4 White Malcolm F . 5 Cubeddu Liza . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 693 "13C chemical shifts" 505 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2013-04-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and side-chain (1)H, (13)C and (15)N resonance assignments of the OB domain of the single stranded DNA binding protein from Sulfolobus solfataricus and chemical shift mapping of the DNA-binding interface.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23749431 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gamsjaeger Roland . . 2 Kariawasam Ruvini . . 3 Touma Christine . . 4 Kwan Ann H. . 5 White Malcolm F. . 6 Cubeddu Liza . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _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 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SsoSSB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SsoSSB $SsoSSB 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_SsoSSB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SsoSSB _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; MEEKVGNLKPNMESVNVTVR VLEASEARQIQTKNGVRTIS EAIVGDETGRVKLTLWGKHA GSIKEGQVVKIENAWTTAFK GQVQLNAGSKTKIAEASEDG FPESSQIPENTPTARRR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLU 3 3 GLU 4 4 LYS 5 5 VAL 6 6 GLY 7 7 ASN 8 8 LEU 9 9 LYS 10 10 PRO 11 11 ASN 12 12 MET 13 13 GLU 14 14 SER 15 15 VAL 16 16 ASN 17 17 VAL 18 18 THR 19 19 VAL 20 20 ARG 21 21 VAL 22 22 LEU 23 23 GLU 24 24 ALA 25 25 SER 26 26 GLU 27 27 ALA 28 28 ARG 29 29 GLN 30 30 ILE 31 31 GLN 32 32 THR 33 33 LYS 34 34 ASN 35 35 GLY 36 36 VAL 37 37 ARG 38 38 THR 39 39 ILE 40 40 SER 41 41 GLU 42 42 ALA 43 43 ILE 44 44 VAL 45 45 GLY 46 46 ASP 47 47 GLU 48 48 THR 49 49 GLY 50 50 ARG 51 51 VAL 52 52 LYS 53 53 LEU 54 54 THR 55 55 LEU 56 56 TRP 57 57 GLY 58 58 LYS 59 59 HIS 60 60 ALA 61 61 GLY 62 62 SER 63 63 ILE 64 64 LYS 65 65 GLU 66 66 GLY 67 67 GLN 68 68 VAL 69 69 VAL 70 70 LYS 71 71 ILE 72 72 GLU 73 73 ASN 74 74 ALA 75 75 TRP 76 76 THR 77 77 THR 78 78 ALA 79 79 PHE 80 80 LYS 81 81 GLY 82 82 GLN 83 83 VAL 84 84 GLN 85 85 LEU 86 86 ASN 87 87 ALA 88 88 GLY 89 89 SER 90 90 LYS 91 91 THR 92 92 LYS 93 93 ILE 94 94 ALA 95 95 GLU 96 96 ALA 97 97 SER 98 98 GLU 99 99 ASP 100 100 GLY 101 101 PHE 102 102 PRO 103 103 GLU 104 104 SER 105 105 SER 106 106 GLN 107 107 ILE 108 108 PRO 109 109 GLU 110 110 ASN 111 111 THR 112 112 PRO 113 113 THR 114 114 ALA 115 115 ARG 116 116 ARG 117 117 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 1O7I "Crystal Structure Of A Single Stranded Dna Binding Protein" 97.44 119 100.00 100.00 3.59e-74 PDB 2MNA "The Structural Basis Of Dna Binding By The Single-stranded Dna-binding Protein From Sulfolobus Solfataricus" 100.00 117 100.00 100.00 9.29e-77 GB AAK42515 "Single-stranded DNA binding protein (SSB) [Sulfolobus solfataricus P2]" 97.44 148 100.00 100.00 1.29e-73 GB ACP34347 "nucleic acid binding OB-fold tRNA/helicase-type [Sulfolobus islandicus L.S.2.15]" 97.44 148 97.37 99.12 1.69e-71 GB ACP37052 "nucleic acid binding OB-fold tRNA/helicase-type [Sulfolobus islandicus M.14.25]" 97.44 148 97.37 99.12 1.69e-71 GB ACP44458 "nucleic acid binding OB-fold tRNA/helicase-type [Sulfolobus islandicus Y.G.57.14]" 97.44 148 97.37 99.12 1.69e-71 GB ACP54191 "nucleic acid binding OB-fold tRNA/helicase-type [Sulfolobus islandicus M.16.27]" 97.44 148 97.37 99.12 1.69e-71 REF WP_009989484 "single-stranded DNA-binding protein [Sulfolobus solfataricus]" 97.44 148 100.00 100.00 1.29e-73 REF WP_012710339 "single-stranded DNA-binding protein [Sulfolobus islandicus]" 97.44 148 97.37 99.12 1.69e-71 SP Q97W73 "RecName: Full=Single-stranded DNA binding protein Ssb; Short=SSB" 97.44 148 100.00 100.00 1.29e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SsoSSB Crenarchaeotes 2287 Archaea . Sulfolobus Solfataricus 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 $SsoSSB 'recombinant technology' . Escherichia coli . pET28C stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SsoSSB . mM 0.8 1.5 '[U-100% 13C; U-100% 15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CC(CO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCC(CO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 60 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D CC(CO)NH-TOCSY' '3D HCC(CO)NH-TOCSY' '3D HCCH-TOCSY' 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 SsoSSB _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 MET HA H 4.221 0.050 1 2 1 1 MET HB2 H 2.271 0.050 1 3 1 1 MET HB3 H 2.271 0.050 1 4 1 1 MET HG2 H 2.660 0.050 1 5 1 1 MET HG3 H 2.660 0.050 1 6 1 1 MET HE H 2.170 0.050 1 7 1 1 MET C C 172.310 0.200 1 8 1 1 MET CA C 55.179 0.200 1 9 1 1 MET CB C 32.841 0.200 1 10 1 1 MET CG C 30.967 0.200 1 11 1 1 MET CE C 17.063 0.200 1 12 2 2 GLU H H 8.845 0.050 1 13 2 2 GLU HA H 4.839 0.050 1 14 2 2 GLU HB2 H 2.109 0.050 2 15 2 2 GLU HB3 H 1.968 0.050 2 16 2 2 GLU HG2 H 2.261 0.050 1 17 2 2 GLU HG3 H 2.261 0.050 1 18 2 2 GLU C C 175.539 0.200 1 19 2 2 GLU CA C 56.167 0.200 1 20 2 2 GLU CB C 31.164 0.200 1 21 2 2 GLU CG C 36.420 0.200 1 22 2 2 GLU N N 124.610 0.200 1 23 3 3 GLU H H 8.653 0.050 1 24 3 3 GLU HA H 4.800 0.050 1 25 3 3 GLU HB2 H 1.914 0.050 2 26 3 3 GLU HB3 H 1.597 0.050 2 27 3 3 GLU HG2 H 2.256 0.050 2 28 3 3 GLU HG3 H 2.417 0.050 2 29 3 3 GLU C C 175.448 0.200 1 30 3 3 GLU CA C 54.235 0.200 1 31 3 3 GLU CB C 33.039 0.200 1 32 3 3 GLU CG C 35.873 0.200 1 33 3 3 GLU N N 123.379 0.200 1 34 4 4 LYS H H 8.857 0.050 1 35 4 4 LYS HA H 4.628 0.050 1 36 4 4 LYS HB2 H 1.630 0.050 2 37 4 4 LYS HB3 H 2.377 0.050 2 38 4 4 LYS HG2 H 1.517 0.050 1 39 4 4 LYS HG3 H 1.517 0.050 1 40 4 4 LYS HD2 H 1.532 0.050 1 41 4 4 LYS HD3 H 1.532 0.050 1 42 4 4 LYS HE2 H 2.936 0.050 1 43 4 4 LYS HE3 H 2.936 0.050 1 44 4 4 LYS C C 178.844 0.200 1 45 4 4 LYS CA C 53.172 0.200 1 46 4 4 LYS CB C 32.426 0.200 1 47 4 4 LYS CG C 23.942 0.200 1 48 4 4 LYS CD C 28.046 0.200 1 49 4 4 LYS CE C 42.522 0.200 1 50 4 4 LYS N N 121.326 0.200 1 51 5 5 VAL H H 9.847 0.050 1 52 5 5 VAL HA H 3.106 0.050 1 53 5 5 VAL HB H 1.848 0.050 1 54 5 5 VAL HG1 H 0.507 0.050 2 55 5 5 VAL HG2 H 0.785 0.050 2 56 5 5 VAL C C 177.943 0.200 1 57 5 5 VAL CA C 66.925 0.200 1 58 5 5 VAL CB C 30.981 0.200 1 59 5 5 VAL CG1 C 22.745 0.200 1 60 5 5 VAL CG2 C 24.462 0.200 1 61 5 5 VAL N N 123.977 0.200 1 62 6 6 GLY H H 9.647 0.050 1 63 6 6 GLY HA2 H 3.581 0.050 1 64 6 6 GLY HA3 H 3.581 0.050 1 65 6 6 GLY C C 174.587 0.200 1 66 6 6 GLY CA C 46.370 0.200 1 67 6 6 GLY N N 103.432 0.200 1 68 7 7 ASN H H 7.706 0.050 1 69 7 7 ASN HA H 4.950 0.050 1 70 7 7 ASN HB2 H 2.796 0.050 2 71 7 7 ASN HB3 H 3.092 0.050 2 72 7 7 ASN HD21 H 6.998 0.050 2 73 7 7 ASN HD22 H 8.097 0.050 2 74 7 7 ASN C C 175.738 0.200 1 75 7 7 ASN CA C 51.955 0.200 1 76 7 7 ASN CB C 39.406 0.200 1 77 7 7 ASN N N 116.525 0.200 1 78 7 7 ASN ND2 N 112.725 0.200 1 79 8 8 LEU H H 7.491 0.050 1 80 8 8 LEU HA H 3.983 0.050 1 81 8 8 LEU HB2 H 1.781 0.050 2 82 8 8 LEU HB3 H 1.204 0.050 2 83 8 8 LEU HG H 2.186 0.050 1 84 8 8 LEU HD1 H 0.659 0.050 2 85 8 8 LEU HD2 H 0.742 0.050 2 86 8 8 LEU C C 175.011 0.200 1 87 8 8 LEU CA C 56.326 0.200 1 88 8 8 LEU CB C 42.970 0.200 1 89 8 8 LEU CG C 26.059 0.200 1 90 8 8 LEU CD1 C 23.125 0.200 1 91 8 8 LEU CD2 C 26.613 0.200 1 92 8 8 LEU N N 120.035 0.200 1 93 9 9 LYS H H 7.789 0.050 1 94 9 9 LYS HA H 4.779 0.050 1 95 9 9 LYS HB2 H 1.986 0.050 2 96 9 9 LYS HB3 H 1.609 0.050 2 97 9 9 LYS HG2 H 1.580 0.050 2 98 9 9 LYS HG3 H 1.550 0.050 2 99 9 9 LYS HD2 H 1.793 0.050 1 100 9 9 LYS HD3 H 1.793 0.050 1 101 9 9 LYS HE2 H 3.045 0.050 1 102 9 9 LYS HE3 H 3.045 0.050 1 103 9 9 LYS C C 174.222 0.200 1 104 9 9 LYS CA C 53.230 0.200 1 105 9 9 LYS CB C 33.770 0.200 1 106 9 9 LYS CG C 24.497 0.200 1 107 9 9 LYS CD C 28.902 0.200 1 108 9 9 LYS CE C 42.374 0.200 1 109 9 9 LYS N N 120.178 0.200 1 110 10 10 PRO HA H 4.051 0.050 1 111 10 10 PRO HB2 H 1.954 0.050 2 112 10 10 PRO HB3 H 2.041 0.050 2 113 10 10 PRO HG2 H 1.845 0.050 2 114 10 10 PRO HG3 H 2.153 0.050 2 115 10 10 PRO HD2 H 3.586 0.050 2 116 10 10 PRO HD3 H 3.733 0.050 2 117 10 10 PRO C C 174.082 0.200 1 118 10 10 PRO CA C 63.195 0.200 1 119 10 10 PRO CB C 32.665 0.200 1 120 10 10 PRO CG C 27.629 0.200 1 121 10 10 PRO CD C 50.275 0.200 1 122 11 11 ASN H H 7.125 0.050 1 123 11 11 ASN HA H 4.512 0.050 1 124 11 11 ASN HB2 H 3.010 0.050 2 125 11 11 ASN HB3 H 2.907 0.050 2 126 11 11 ASN HD21 H 6.974 0.050 2 127 11 11 ASN HD22 H 7.714 0.050 2 128 11 11 ASN C C 174.390 0.200 1 129 11 11 ASN CA C 54.549 0.200 1 130 11 11 ASN CB C 36.612 0.200 1 131 11 11 ASN N N 114.446 0.200 1 132 11 11 ASN ND2 N 113.174 0.200 1 133 12 12 MET H H 8.214 0.050 1 134 12 12 MET HA H 4.547 0.050 1 135 12 12 MET HB2 H 2.306 0.050 2 136 12 12 MET HB3 H 2.055 0.050 2 137 12 12 MET HG2 H 2.589 0.050 1 138 12 12 MET HG3 H 2.589 0.050 1 139 12 12 MET HE H 2.197 0.050 1 140 12 12 MET C C 176.249 0.200 1 141 12 12 MET CA C 55.632 0.200 1 142 12 12 MET CB C 34.283 0.200 1 143 12 12 MET CG C 32.473 0.200 1 144 12 12 MET CE C 18.045 0.200 1 145 12 12 MET N N 117.360 0.200 1 146 13 13 GLU H H 8.734 0.050 1 147 13 13 GLU HA H 4.419 0.050 1 148 13 13 GLU HB2 H 2.062 0.050 2 149 13 13 GLU HB3 H 1.999 0.050 2 150 13 13 GLU HG2 H 2.258 0.050 1 151 13 13 GLU HG3 H 2.258 0.050 1 152 13 13 GLU C C 175.671 0.200 1 153 13 13 GLU CA C 57.522 0.200 1 154 13 13 GLU CB C 30.952 0.200 1 155 13 13 GLU CG C 36.325 0.200 1 156 13 13 GLU N N 123.436 0.200 1 157 14 14 SER H H 8.042 0.050 1 158 14 14 SER HA H 4.998 0.050 1 159 14 14 SER HB2 H 3.832 0.050 1 160 14 14 SER HB3 H 3.832 0.050 1 161 14 14 SER C C 173.777 0.200 1 162 14 14 SER CA C 57.878 0.200 1 163 14 14 SER CB C 63.544 0.200 1 164 14 14 SER N N 112.202 0.200 1 165 15 15 VAL H H 9.117 0.050 1 166 15 15 VAL HA H 4.462 0.050 1 167 15 15 VAL HB H 1.790 0.050 1 168 15 15 VAL HG1 H 0.874 0.050 2 169 15 15 VAL HG2 H 0.718 0.050 2 170 15 15 VAL C C 172.676 0.200 1 171 15 15 VAL CA C 61.266 0.200 1 172 15 15 VAL CB C 34.726 0.200 1 173 15 15 VAL CG1 C 22.471 0.200 1 174 15 15 VAL CG2 C 21.130 0.200 1 175 15 15 VAL N N 125.640 0.200 1 176 16 16 ASN H H 8.423 0.050 1 177 16 16 ASN HA H 5.976 0.050 1 178 16 16 ASN HB2 H 2.920 0.050 2 179 16 16 ASN HB3 H 3.101 0.050 2 180 16 16 ASN HD21 H 6.998 0.050 2 181 16 16 ASN HD22 H 7.578 0.050 2 182 16 16 ASN C C 174.382 0.200 1 183 16 16 ASN CA C 50.658 0.200 1 184 16 16 ASN CB C 39.706 0.200 1 185 16 16 ASN N N 125.894 0.200 1 186 16 16 ASN ND2 N 112.881 0.200 1 187 17 17 VAL H H 8.807 0.050 1 188 17 17 VAL HA H 4.992 0.050 1 189 17 17 VAL HB H 2.159 0.050 1 190 17 17 VAL HG1 H 0.628 0.050 2 191 17 17 VAL HG2 H 0.782 0.050 2 192 17 17 VAL C C 174.301 0.200 1 193 17 17 VAL CA C 59.393 0.200 1 194 17 17 VAL CB C 35.924 0.200 1 195 17 17 VAL CG1 C 20.497 0.200 1 196 17 17 VAL CG2 C 21.505 0.200 1 197 17 17 VAL N N 113.901 0.200 1 198 18 18 THR H H 8.429 0.050 1 199 18 18 THR HA H 5.192 0.050 1 200 18 18 THR HB H 4.059 0.050 1 201 18 18 THR HG2 H 0.787 0.050 1 202 18 18 THR C C 173.969 0.200 1 203 18 18 THR CA C 63.302 0.200 1 204 18 18 THR CB C 69.691 0.200 1 205 18 18 THR CG2 C 21.309 0.200 1 206 18 18 THR N N 121.790 0.200 1 207 19 19 VAL H H 8.710 0.050 1 208 19 19 VAL HA H 5.126 0.050 1 209 19 19 VAL HB H 2.137 0.050 1 210 19 19 VAL HG1 H 0.603 0.050 2 211 19 19 VAL HG2 H 0.500 0.050 2 212 19 19 VAL C C 172.820 0.200 1 213 19 19 VAL CA C 58.220 0.200 1 214 19 19 VAL CB C 37.477 0.200 1 215 19 19 VAL CG1 C 23.539 0.200 1 216 19 19 VAL CG2 C 17.769 0.200 1 217 19 19 VAL N N 114.751 0.200 1 218 20 20 ARG H H 9.397 0.050 1 219 20 20 ARG HA H 5.129 0.050 1 220 20 20 ARG HB2 H 1.712 0.050 2 221 20 20 ARG HB3 H 2.121 0.050 2 222 20 20 ARG HG2 H 1.359 0.050 1 223 20 20 ARG HG3 H 1.359 0.050 1 224 20 20 ARG HD2 H 3.342 0.050 1 225 20 20 ARG HD3 H 3.342 0.050 1 226 20 20 ARG HE H 7.906 0.050 1 227 20 20 ARG C C 176.217 0.200 1 228 20 20 ARG CA C 53.218 0.200 1 229 20 20 ARG CB C 31.762 0.200 1 230 20 20 ARG CG C 26.569 0.200 1 231 20 20 ARG CD C 42.492 0.200 1 232 20 20 ARG N N 120.564 0.200 1 233 20 20 ARG NE N 80.937 0.200 1 234 21 21 VAL H H 9.131 0.050 1 235 21 21 VAL HA H 4.017 0.050 1 236 21 21 VAL HB H 2.423 0.050 1 237 21 21 VAL HG1 H 0.585 0.050 2 238 21 21 VAL HG2 H 0.797 0.050 2 239 21 21 VAL C C 176.190 0.200 1 240 21 21 VAL CA C 62.859 0.200 1 241 21 21 VAL CB C 31.125 0.200 1 242 21 21 VAL CG1 C 21.927 0.200 1 243 21 21 VAL CG2 C 21.770 0.200 1 244 21 21 VAL N N 126.850 0.200 1 245 22 22 LEU H H 9.379 0.050 1 246 22 22 LEU HA H 4.394 0.050 1 247 22 22 LEU HB2 H 1.518 0.050 2 248 22 22 LEU HB3 H 1.632 0.050 2 249 22 22 LEU HG H 0.813 0.050 1 250 22 22 LEU HD1 H 0.794 0.050 2 251 22 22 LEU HD2 H 0.815 0.050 2 252 22 22 LEU C C 176.443 0.200 1 253 22 22 LEU CA C 56.937 0.200 1 254 22 22 LEU CB C 41.834 0.200 1 255 22 22 LEU CG C 27.734 0.200 1 256 22 22 LEU CD1 C 25.381 0.200 1 257 22 22 LEU CD2 C 23.669 0.200 1 258 22 22 LEU N N 132.769 0.200 1 259 23 23 GLU H H 7.653 0.050 1 260 23 23 GLU HA H 4.493 0.050 1 261 23 23 GLU HB2 H 1.914 0.050 1 262 23 23 GLU HB3 H 1.914 0.050 1 263 23 23 GLU HG2 H 2.108 0.050 1 264 23 23 GLU HG3 H 2.108 0.050 1 265 23 23 GLU C C 173.862 0.200 1 266 23 23 GLU CA C 55.534 0.200 1 267 23 23 GLU CB C 33.467 0.200 1 268 23 23 GLU CG C 36.166 0.200 1 269 23 23 GLU N N 116.161 0.200 1 270 24 24 ALA H H 9.251 0.050 1 271 24 24 ALA HA H 4.893 0.050 1 272 24 24 ALA HB H 1.245 0.050 1 273 24 24 ALA C C 175.498 0.200 1 274 24 24 ALA CA C 52.333 0.200 1 275 24 24 ALA CB C 21.521 0.200 1 276 24 24 ALA N N 126.540 0.200 1 277 25 25 SER H H 8.525 0.050 1 278 25 25 SER HA H 4.785 0.050 1 279 25 25 SER HB2 H 4.247 0.050 2 280 25 25 SER HB3 H 3.977 0.050 2 281 25 25 SER C C 174.703 0.200 1 282 25 25 SER CA C 57.508 0.200 1 283 25 25 SER CB C 65.830 0.200 1 284 25 25 SER N N 118.585 0.200 1 285 26 26 GLU H H 8.803 0.050 1 286 26 26 GLU HA H 4.341 0.050 1 287 26 26 GLU HB2 H 2.026 0.050 2 288 26 26 GLU HB3 H 2.160 0.050 2 289 26 26 GLU HG2 H 2.431 0.050 1 290 26 26 GLU HG3 H 2.431 0.050 1 291 26 26 GLU C C 176.760 0.200 1 292 26 26 GLU CA C 56.405 0.200 1 293 26 26 GLU CB C 30.589 0.200 1 294 26 26 GLU CG C 36.247 0.200 1 295 26 26 GLU N N 120.493 0.200 1 296 27 27 ALA H H 8.821 0.050 1 297 27 27 ALA HA H 4.585 0.050 1 298 27 27 ALA HB H 1.125 0.050 1 299 27 27 ALA C C 176.839 0.200 1 300 27 27 ALA CA C 52.172 0.200 1 301 27 27 ALA CB C 19.227 0.200 1 302 27 27 ALA N N 124.515 0.200 1 303 28 28 ARG H H 9.391 0.050 1 304 28 28 ARG HA H 4.711 0.050 1 305 28 28 ARG HB2 H 1.766 0.050 1 306 28 28 ARG HB3 H 1.766 0.050 1 307 28 28 ARG HG2 H 1.543 0.050 2 308 28 28 ARG HG3 H 1.242 0.050 2 309 28 28 ARG HD2 H 3.090 0.050 1 310 28 28 ARG HD3 H 3.090 0.050 1 311 28 28 ARG HE H 7.142 0.050 1 312 28 28 ARG C C 173.416 0.200 1 313 28 28 ARG CA C 54.459 0.200 1 314 28 28 ARG CB C 33.175 0.200 1 315 28 28 ARG CG C 26.140 0.200 1 316 28 28 ARG CD C 43.537 0.200 1 317 28 28 ARG N N 119.574 0.200 1 318 28 28 ARG NE N 85.372 0.200 1 319 29 29 GLN H H 8.365 0.050 1 320 29 29 GLN HA H 5.302 0.050 1 321 29 29 GLN HB2 H 1.971 0.050 2 322 29 29 GLN HB3 H 1.806 0.050 2 323 29 29 GLN HG2 H 2.314 0.050 2 324 29 29 GLN HG3 H 2.234 0.050 2 325 29 29 GLN HE21 H 6.879 0.050 2 326 29 29 GLN HE22 H 7.476 0.050 2 327 29 29 GLN C C 176.564 0.200 1 328 29 29 GLN CA C 54.971 0.200 1 329 29 29 GLN CB C 30.742 0.200 1 330 29 29 GLN CG C 35.029 0.200 1 331 29 29 GLN N N 118.265 0.200 1 332 29 29 GLN NE2 N 112.276 0.200 1 333 30 30 ILE H H 9.285 0.050 1 334 30 30 ILE HA H 4.691 0.050 1 335 30 30 ILE HB H 1.771 0.050 1 336 30 30 ILE HG12 H 1.392 0.050 2 337 30 30 ILE HG13 H 0.923 0.050 2 338 30 30 ILE HG2 H 0.789 0.050 1 339 30 30 ILE HD1 H 0.763 0.050 1 340 30 30 ILE C C 173.943 0.200 1 341 30 30 ILE CA C 59.305 0.200 1 342 30 30 ILE CB C 42.276 0.200 1 343 30 30 ILE CG1 C 26.209 0.200 1 344 30 30 ILE CG2 C 17.768 0.200 1 345 30 30 ILE CD1 C 14.312 0.200 1 346 30 30 ILE N N 119.373 0.200 1 347 31 31 GLN H H 8.586 0.050 1 348 31 31 GLN HA H 4.498 0.050 1 349 31 31 GLN HB2 H 2.093 0.050 2 350 31 31 GLN HB3 H 1.979 0.050 2 351 31 31 GLN HG2 H 2.376 0.050 1 352 31 31 GLN HG3 H 2.376 0.050 1 353 31 31 GLN HE21 H 6.828 0.050 2 354 31 31 GLN HE22 H 7.543 0.050 2 355 31 31 GLN C C 175.896 0.200 1 356 31 31 GLN CA C 55.576 0.200 1 357 31 31 GLN CB C 29.161 0.200 1 358 31 31 GLN CG C 33.509 0.200 1 359 31 31 GLN N N 122.155 0.200 1 360 31 31 GLN NE2 N 111.499 0.200 1 361 32 32 THR H H 8.008 0.050 1 362 32 32 THR HA H 5.025 0.050 1 363 32 32 THR HB H 4.678 0.050 1 364 32 32 THR HG2 H 1.369 0.050 1 365 32 32 THR C C 175.997 0.200 1 366 32 32 THR CA C 60.038 0.200 1 367 32 32 THR CB C 72.843 0.200 1 368 32 32 THR CG2 C 21.664 0.200 1 369 32 32 THR N N 116.464 0.200 1 370 33 33 LYS H H 9.101 0.050 1 371 33 33 LYS HA H 4.203 0.050 1 372 33 33 LYS HB2 H 1.928 0.050 2 373 33 33 LYS HB3 H 1.857 0.050 2 374 33 33 LYS HG2 H 1.494 0.050 2 375 33 33 LYS HG3 H 1.447 0.050 2 376 33 33 LYS HD2 H 1.712 0.050 1 377 33 33 LYS HD3 H 1.712 0.050 1 378 33 33 LYS HE2 H 3.028 0.050 1 379 33 33 LYS HE3 H 3.028 0.050 1 380 33 33 LYS C C 176.752 0.200 1 381 33 33 LYS CA C 58.738 0.200 1 382 33 33 LYS CB C 31.984 0.200 1 383 33 33 LYS CG C 24.454 0.200 1 384 33 33 LYS CD C 29.240 0.200 1 385 33 33 LYS CE C 42.133 0.200 1 386 33 33 LYS N N 120.792 0.200 1 387 34 34 ASN H H 8.001 0.050 1 388 34 34 ASN HA H 4.977 0.050 1 389 34 34 ASN HB2 H 2.456 0.050 2 390 34 34 ASN HB3 H 3.007 0.050 2 391 34 34 ASN HD21 H 6.955 0.050 2 392 34 34 ASN HD22 H 7.749 0.050 2 393 34 34 ASN C C 174.229 0.200 1 394 34 34 ASN CA C 52.694 0.200 1 395 34 34 ASN CB C 39.739 0.200 1 396 34 34 ASN N N 115.079 0.200 1 397 34 34 ASN ND2 N 113.932 0.200 1 398 35 35 GLY H H 7.519 0.050 1 399 35 35 GLY HA2 H 3.932 0.050 2 400 35 35 GLY HA3 H 4.642 0.050 2 401 35 35 GLY C C 174.270 0.200 1 402 35 35 GLY CA C 43.962 0.200 1 403 35 35 GLY N N 108.126 0.200 1 404 36 36 VAL H H 8.701 0.050 1 405 36 36 VAL HA H 4.712 0.050 1 406 36 36 VAL HB H 1.985 0.050 1 407 36 36 VAL HG1 H 1.016 0.050 2 408 36 36 VAL HG2 H 0.929 0.050 2 409 36 36 VAL C C 177.183 0.200 1 410 36 36 VAL CA C 62.887 0.200 1 411 36 36 VAL CB C 32.280 0.200 1 412 36 36 VAL CG1 C 21.854 0.200 1 413 36 36 VAL CG2 C 21.361 0.200 1 414 36 36 VAL N N 122.587 0.200 1 415 37 37 ARG H H 9.183 0.050 1 416 37 37 ARG HA H 5.014 0.050 1 417 37 37 ARG HB2 H 1.813 0.050 2 418 37 37 ARG HB3 H 2.188 0.050 2 419 37 37 ARG HG2 H 1.873 0.050 2 420 37 37 ARG HG3 H 1.735 0.050 2 421 37 37 ARG HD2 H 3.578 0.050 2 422 37 37 ARG HD3 H 3.337 0.050 2 423 37 37 ARG HE H 8.008 0.050 1 424 37 37 ARG C C 174.542 0.200 1 425 37 37 ARG CA C 53.396 0.200 1 426 37 37 ARG CB C 34.321 0.200 1 427 37 37 ARG CG C 27.713 0.200 1 428 37 37 ARG CD C 43.284 0.200 1 429 37 37 ARG N N 127.527 0.200 1 430 37 37 ARG NE N 86.701 0.200 1 431 38 38 THR H H 8.966 0.050 1 432 38 38 THR HA H 5.058 0.050 1 433 38 38 THR HB H 3.932 0.050 1 434 38 38 THR HG2 H 1.098 0.050 1 435 38 38 THR C C 173.438 0.200 1 436 38 38 THR CA C 62.353 0.200 1 437 38 38 THR CB C 69.941 0.200 1 438 38 38 THR CG2 C 22.186 0.200 1 439 38 38 THR N N 118.849 0.200 1 440 39 39 ILE H H 8.869 0.050 1 441 39 39 ILE HA H 5.442 0.050 1 442 39 39 ILE HB H 1.202 0.050 1 443 39 39 ILE HG12 H 0.508 0.050 2 444 39 39 ILE HG13 H 0.814 0.050 2 445 39 39 ILE HG2 H 0.029 0.050 1 446 39 39 ILE HD1 H 0.253 0.050 1 447 39 39 ILE C C 175.759 0.200 1 448 39 39 ILE CA C 58.785 0.200 1 449 39 39 ILE CB C 43.837 0.200 1 450 39 39 ILE CG1 C 26.042 0.200 1 451 39 39 ILE CG2 C 18.462 0.200 1 452 39 39 ILE CD1 C 14.257 0.200 1 453 39 39 ILE N N 120.479 0.200 1 454 40 40 SER H H 8.791 0.050 1 455 40 40 SER HA H 4.563 0.050 1 456 40 40 SER HB2 H 3.338 0.050 2 457 40 40 SER HB3 H 4.113 0.050 2 458 40 40 SER C C 171.362 0.200 1 459 40 40 SER CA C 58.869 0.200 1 460 40 40 SER CB C 65.798 0.200 1 461 40 40 SER N N 114.809 0.200 1 462 41 41 GLU H H 8.127 0.050 1 463 41 41 GLU HA H 5.429 0.050 1 464 41 41 GLU HB2 H 1.777 0.050 2 465 41 41 GLU HB3 H 1.920 0.050 2 466 41 41 GLU HG2 H 2.016 0.050 2 467 41 41 GLU HG3 H 1.926 0.050 2 468 41 41 GLU C C 175.825 0.200 1 469 41 41 GLU CA C 54.654 0.200 1 470 41 41 GLU CB C 34.186 0.200 1 471 41 41 GLU CG C 37.152 0.200 1 472 41 41 GLU N N 117.474 0.200 1 473 42 42 ALA H H 9.383 0.050 1 474 42 42 ALA HA H 5.124 0.050 1 475 42 42 ALA HB H 1.327 0.050 1 476 42 42 ALA C C 175.490 0.200 1 477 42 42 ALA CA C 51.000 0.200 1 478 42 42 ALA CB C 23.375 0.200 1 479 42 42 ALA N N 126.512 0.200 1 480 43 43 ILE H H 8.593 0.050 1 481 43 43 ILE HA H 4.805 0.050 1 482 43 43 ILE HB H 1.760 0.050 1 483 43 43 ILE HG12 H 1.204 0.050 2 484 43 43 ILE HG13 H 1.464 0.050 2 485 43 43 ILE HG2 H 0.850 0.050 1 486 43 43 ILE HD1 H 0.735 0.050 1 487 43 43 ILE C C 176.138 0.200 1 488 43 43 ILE CA C 60.243 0.200 1 489 43 43 ILE CB C 38.199 0.200 1 490 43 43 ILE CG1 C 26.621 0.200 1 491 43 43 ILE CG2 C 17.573 0.200 1 492 43 43 ILE CD1 C 10.893 0.200 1 493 43 43 ILE N N 120.778 0.200 1 494 44 44 VAL H H 9.067 0.050 1 495 44 44 VAL HA H 5.659 0.050 1 496 44 44 VAL HB H 1.956 0.050 1 497 44 44 VAL HG1 H 0.635 0.050 2 498 44 44 VAL HG2 H 0.715 0.050 2 499 44 44 VAL C C 174.739 0.200 1 500 44 44 VAL CA C 57.798 0.200 1 501 44 44 VAL CB C 34.650 0.200 1 502 44 44 VAL CG1 C 19.166 0.200 1 503 44 44 VAL CG2 C 22.518 0.200 1 504 44 44 VAL N N 119.777 0.200 1 505 45 45 GLY H H 8.979 0.050 1 506 45 45 GLY HA2 H 5.048 0.050 2 507 45 45 GLY HA3 H 4.233 0.050 2 508 45 45 GLY C C 170.890 0.200 1 509 45 45 GLY CA C 47.456 0.200 1 510 45 45 GLY N N 105.215 0.200 1 511 46 46 ASP H H 9.315 0.050 1 512 46 46 ASP HA H 4.803 0.050 1 513 46 46 ASP HB2 H 3.324 0.050 1 514 46 46 ASP HB3 H 3.324 0.050 1 515 46 46 ASP C C 174.830 0.200 1 516 46 46 ASP CA C 53.203 0.200 1 517 46 46 ASP CB C 42.389 0.200 1 518 46 46 ASP N N 120.944 0.200 1 519 47 47 GLU H H 10.124 0.050 1 520 47 47 GLU HA H 4.408 0.050 1 521 47 47 GLU HB2 H 2.196 0.050 2 522 47 47 GLU HB3 H 1.942 0.050 2 523 47 47 GLU HG2 H 2.439 0.050 2 524 47 47 GLU HG3 H 2.150 0.050 2 525 47 47 GLU C C 176.200 0.200 1 526 47 47 GLU CA C 59.063 0.200 1 527 47 47 GLU CB C 27.543 0.200 1 528 47 47 GLU CG C 35.427 0.200 1 529 47 47 GLU N N 116.325 0.200 1 530 48 48 THR H H 9.582 0.050 1 531 48 48 THR HA H 4.613 0.050 1 532 48 48 THR HB H 4.409 0.050 1 533 48 48 THR HG2 H 1.152 0.050 1 534 48 48 THR C C 175.135 0.200 1 535 48 48 THR CA C 62.174 0.200 1 536 48 48 THR CB C 71.280 0.200 1 537 48 48 THR CG2 C 23.206 0.200 1 538 48 48 THR N N 112.050 0.200 1 539 49 49 GLY H H 7.760 0.050 1 540 49 49 GLY HA2 H 4.265 0.050 2 541 49 49 GLY HA3 H 3.889 0.050 2 542 49 49 GLY C C 168.980 0.200 1 543 49 49 GLY CA C 45.377 0.200 1 544 49 49 GLY N N 110.867 0.200 1 545 50 50 ARG H H 8.667 0.050 1 546 50 50 ARG HA H 5.661 0.050 1 547 50 50 ARG HB2 H 1.648 0.050 2 548 50 50 ARG HB3 H 1.456 0.050 2 549 50 50 ARG HG2 H 1.531 0.050 2 550 50 50 ARG HG3 H 1.497 0.050 2 551 50 50 ARG HD2 H 2.766 0.050 2 552 50 50 ARG HD3 H 3.268 0.050 2 553 50 50 ARG HE H 6.522 0.050 1 554 50 50 ARG C C 173.559 0.200 1 555 50 50 ARG CA C 53.574 0.200 1 556 50 50 ARG CB C 34.773 0.200 1 557 50 50 ARG CG C 24.288 0.200 1 558 50 50 ARG CD C 44.279 0.200 1 559 50 50 ARG N N 114.383 0.200 1 560 50 50 ARG NE N 83.996 0.200 1 561 51 51 VAL H H 9.254 0.050 1 562 51 51 VAL HA H 4.662 0.050 1 563 51 51 VAL HB H 1.920 0.050 1 564 51 51 VAL HG1 H 0.608 0.050 2 565 51 51 VAL HG2 H 1.018 0.050 2 566 51 51 VAL C C 172.214 0.200 1 567 51 51 VAL CA C 59.731 0.200 1 568 51 51 VAL CB C 35.667 0.200 1 569 51 51 VAL CG1 C 21.571 0.200 1 570 51 51 VAL CG2 C 21.707 0.200 1 571 51 51 VAL N N 116.410 0.200 1 572 52 52 LYS H H 8.752 0.050 1 573 52 52 LYS HA H 4.728 0.050 1 574 52 52 LYS HB2 H 1.716 0.050 2 575 52 52 LYS HB3 H 1.770 0.050 2 576 52 52 LYS HG2 H 1.246 0.050 2 577 52 52 LYS HG3 H 1.375 0.050 2 578 52 52 LYS HD2 H 1.517 0.050 1 579 52 52 LYS HD3 H 1.517 0.050 1 580 52 52 LYS HE2 H 2.698 0.050 2 581 52 52 LYS HE3 H 2.751 0.050 2 582 52 52 LYS C C 173.944 0.200 1 583 52 52 LYS CA C 56.856 0.200 1 584 52 52 LYS CB C 32.842 0.200 1 585 52 52 LYS CG C 25.383 0.200 1 586 52 52 LYS CD C 29.163 0.200 1 587 52 52 LYS CE C 42.062 0.200 1 588 52 52 LYS N N 126.519 0.200 1 589 53 53 LEU H H 9.165 0.050 1 590 53 53 LEU HA H 5.042 0.050 1 591 53 53 LEU HB2 H 0.970 0.050 2 592 53 53 LEU HB3 H 1.554 0.050 2 593 53 53 LEU HG H 1.157 0.050 1 594 53 53 LEU HD1 H 0.443 0.050 2 595 53 53 LEU HD2 H 0.491 0.050 2 596 53 53 LEU C C 174.466 0.200 1 597 53 53 LEU CA C 52.168 0.200 1 598 53 53 LEU CB C 46.416 0.200 1 599 53 53 LEU CG C 27.575 0.200 1 600 53 53 LEU CD1 C 22.908 0.200 1 601 53 53 LEU CD2 C 27.943 0.200 1 602 53 53 LEU N N 128.378 0.200 1 603 54 54 THR H H 8.584 0.050 1 604 54 54 THR HA H 4.436 0.050 1 605 54 54 THR HB H 3.851 0.050 1 606 54 54 THR HG2 H 0.307 0.050 1 607 54 54 THR C C 172.319 0.200 1 608 54 54 THR CA C 63.034 0.200 1 609 54 54 THR CB C 69.177 0.200 1 610 54 54 THR CG2 C 21.361 0.200 1 611 54 54 THR N N 124.028 0.200 1 612 55 55 LEU H H 8.911 0.050 1 613 55 55 LEU HA H 4.496 0.050 1 614 55 55 LEU HB2 H 1.980 0.050 2 615 55 55 LEU HB3 H 0.959 0.050 2 616 55 55 LEU HG H 1.169 0.050 1 617 55 55 LEU HD1 H 0.692 0.050 2 618 55 55 LEU HD2 H 0.629 0.050 2 619 55 55 LEU C C 174.086 0.200 1 620 55 55 LEU CA C 54.991 0.200 1 621 55 55 LEU CB C 40.490 0.200 1 622 55 55 LEU CG C 27.799 0.200 1 623 55 55 LEU CD1 C 26.194 0.200 1 624 55 55 LEU CD2 C 26.160 0.200 1 625 55 55 LEU N N 128.285 0.200 1 626 56 56 TRP H H 8.726 0.050 1 627 56 56 TRP HA H 5.013 0.050 1 628 56 56 TRP HB2 H 3.616 0.050 1 629 56 56 TRP HB3 H 3.616 0.050 1 630 56 56 TRP HD1 H 7.031 0.050 1 631 56 56 TRP HE1 H 10.265 0.050 1 632 56 56 TRP HE3 H 7.676 0.050 1 633 56 56 TRP HZ2 H 7.547 0.050 1 634 56 56 TRP HZ3 H 6.821 0.050 1 635 56 56 TRP HH2 H 7.210 0.050 1 636 56 56 TRP C C 179.704 0.200 1 637 56 56 TRP CA C 56.818 0.200 1 638 56 56 TRP CB C 31.365 0.200 1 639 56 56 TRP CD1 C 127.223 0.200 1 640 56 56 TRP CE3 C 121.439 0.200 1 641 56 56 TRP CZ2 C 114.691 0.200 1 642 56 56 TRP CZ3 C 120.823 0.200 1 643 56 56 TRP CH2 C 124.460 0.200 1 644 56 56 TRP N N 121.397 0.200 1 645 56 56 TRP NE1 N 129.348 0.200 1 646 57 57 GLY H H 9.370 0.050 1 647 57 57 GLY HA2 H 4.084 0.050 2 648 57 57 GLY HA3 H 3.981 0.050 2 649 57 57 GLY C C 177.562 0.200 1 650 57 57 GLY CA C 47.685 0.200 1 651 57 57 GLY N N 110.976 0.200 1 652 58 58 LYS H H 8.953 0.050 1 653 58 58 LYS HA H 4.135 0.050 1 654 58 58 LYS HB2 H 1.789 0.050 1 655 58 58 LYS HB3 H 1.789 0.050 1 656 58 58 LYS HG2 H 1.245 0.050 2 657 58 58 LYS HG3 H 0.833 0.050 2 658 58 58 LYS HD2 H 1.597 0.050 1 659 58 58 LYS HD3 H 1.597 0.050 1 660 58 58 LYS HE2 H 2.872 0.050 1 661 58 58 LYS HE3 H 2.872 0.050 1 662 58 58 LYS C C 176.639 0.200 1 663 58 58 LYS CA C 58.028 0.200 1 664 58 58 LYS CB C 31.479 0.200 1 665 58 58 LYS CG C 23.702 0.200 1 666 58 58 LYS CD C 29.226 0.200 1 667 58 58 LYS CE C 42.232 0.200 1 668 58 58 LYS N N 127.417 0.200 1 669 59 59 HIS H H 7.525 0.050 1 670 59 59 HIS HA H 4.579 0.050 1 671 59 59 HIS HB2 H 2.857 0.050 2 672 59 59 HIS HB3 H 2.968 0.050 2 673 59 59 HIS HD2 H 6.885 0.050 1 674 59 59 HIS HE1 H 7.926 0.050 1 675 59 59 HIS C C 177.992 0.200 1 676 59 59 HIS CA C 55.971 0.200 1 677 59 59 HIS CB C 32.535 0.200 1 678 59 59 HIS CD2 C 118.651 0.200 1 679 59 59 HIS CE1 C 139.433 0.200 1 680 59 59 HIS N N 114.698 0.200 1 681 60 60 ALA H H 7.850 0.050 1 682 60 60 ALA HA H 4.031 0.050 1 683 60 60 ALA HB H 1.224 0.050 1 684 60 60 ALA C C 178.989 0.200 1 685 60 60 ALA CA C 53.628 0.200 1 686 60 60 ALA CB C 18.671 0.200 1 687 60 60 ALA N N 125.214 0.200 1 688 61 61 GLY H H 9.315 0.050 1 689 61 61 GLY HA2 H 4.065 0.050 2 690 61 61 GLY HA3 H 4.030 0.050 2 691 61 61 GLY C C 175.973 0.200 1 692 61 61 GLY CA C 46.029 0.200 1 693 61 61 GLY N N 109.463 0.200 1 694 62 62 SER H H 7.713 0.050 1 695 62 62 SER HA H 4.267 0.050 1 696 62 62 SER HB2 H 3.739 0.050 2 697 62 62 SER HB3 H 4.071 0.050 2 698 62 62 SER C C 174.416 0.200 1 699 62 62 SER CA C 60.725 0.200 1 700 62 62 SER CB C 64.857 0.200 1 701 62 62 SER N N 111.393 0.200 1 702 63 63 ILE H H 7.202 0.050 1 703 63 63 ILE HA H 5.015 0.050 1 704 63 63 ILE HB H 1.778 0.050 1 705 63 63 ILE HG12 H 1.071 0.050 2 706 63 63 ILE HG13 H 0.944 0.050 2 707 63 63 ILE HG2 H 0.730 0.050 1 708 63 63 ILE HD1 H 0.511 0.050 1 709 63 63 ILE C C 174.500 0.200 1 710 63 63 ILE CA C 59.402 0.200 1 711 63 63 ILE CB C 40.834 0.200 1 712 63 63 ILE CG1 C 23.827 0.200 1 713 63 63 ILE CG2 C 17.235 0.200 1 714 63 63 ILE CD1 C 14.048 0.200 1 715 63 63 ILE N N 113.680 0.200 1 716 64 64 LYS H H 8.422 0.050 1 717 64 64 LYS HA H 4.548 0.050 1 718 64 64 LYS HB2 H 1.736 0.050 2 719 64 64 LYS HB3 H 1.508 0.050 2 720 64 64 LYS HG2 H 1.286 0.050 1 721 64 64 LYS HG3 H 1.286 0.050 1 722 64 64 LYS HD2 H 1.592 0.050 2 723 64 64 LYS HD3 H 1.612 0.050 2 724 64 64 LYS HE2 H 2.919 0.050 1 725 64 64 LYS HE3 H 2.919 0.050 1 726 64 64 LYS C C 175.043 0.200 1 727 64 64 LYS CA C 54.005 0.200 1 728 64 64 LYS CB C 36.111 0.200 1 729 64 64 LYS CG C 24.345 0.200 1 730 64 64 LYS CD C 29.083 0.200 1 731 64 64 LYS CE C 42.241 0.200 1 732 64 64 LYS N N 120.384 0.200 1 733 65 65 GLU H H 8.695 0.050 1 734 65 65 GLU HA H 3.430 0.050 1 735 65 65 GLU HB2 H 1.888 0.050 2 736 65 65 GLU HB3 H 1.946 0.050 2 737 65 65 GLU HG2 H 2.107 0.050 2 738 65 65 GLU HG3 H 2.271 0.050 2 739 65 65 GLU C C 176.565 0.200 1 740 65 65 GLU CA C 58.481 0.200 1 741 65 65 GLU CB C 29.310 0.200 1 742 65 65 GLU CG C 36.091 0.200 1 743 65 65 GLU N N 120.819 0.200 1 744 66 66 GLY H H 9.077 0.050 1 745 66 66 GLY HA2 H 4.497 0.050 2 746 66 66 GLY HA3 H 3.711 0.050 2 747 66 66 GLY C C 174.774 0.200 1 748 66 66 GLY CA C 45.223 0.200 1 749 66 66 GLY N N 114.129 0.200 1 750 67 67 GLN H H 7.606 0.050 1 751 67 67 GLN HA H 4.263 0.050 1 752 67 67 GLN HB2 H 2.166 0.050 1 753 67 67 GLN HB3 H 2.166 0.050 1 754 67 67 GLN HG2 H 2.377 0.050 1 755 67 67 GLN HG3 H 2.377 0.050 1 756 67 67 GLN HE21 H 6.914 0.050 2 757 67 67 GLN HE22 H 7.541 0.050 2 758 67 67 GLN C C 175.048 0.200 1 759 67 67 GLN CA C 56.941 0.200 1 760 67 67 GLN CB C 31.036 0.200 1 761 67 67 GLN CG C 35.383 0.200 1 762 67 67 GLN N N 119.336 0.200 1 763 67 67 GLN NE2 N 110.372 0.200 1 764 68 68 VAL H H 8.543 0.050 1 765 68 68 VAL HA H 4.686 0.050 1 766 68 68 VAL HB H 1.627 0.050 1 767 68 68 VAL HG1 H -0.126 0.050 2 768 68 68 VAL HG2 H 0.660 0.050 2 769 68 68 VAL C C 175.902 0.200 1 770 68 68 VAL CA C 61.689 0.200 1 771 68 68 VAL CB C 31.582 0.200 1 772 68 68 VAL CG1 C 20.209 0.200 1 773 68 68 VAL CG2 C 21.567 0.200 1 774 68 68 VAL N N 122.928 0.200 1 775 69 69 VAL H H 9.011 0.050 1 776 69 69 VAL HA H 4.995 0.050 1 777 69 69 VAL HB H 1.748 0.050 1 778 69 69 VAL HG1 H 0.486 0.050 2 779 69 69 VAL HG2 H 0.572 0.050 2 780 69 69 VAL C C 173.490 0.200 1 781 69 69 VAL CA C 58.007 0.200 1 782 69 69 VAL CB C 34.987 0.200 1 783 69 69 VAL CG1 C 18.059 0.200 1 784 69 69 VAL CG2 C 21.722 0.200 1 785 69 69 VAL N N 117.650 0.200 1 786 70 70 LYS H H 9.121 0.050 1 787 70 70 LYS HA H 4.864 0.050 1 788 70 70 LYS HB2 H 1.759 0.050 2 789 70 70 LYS HB3 H 1.520 0.050 2 790 70 70 LYS HG2 H 1.369 0.050 2 791 70 70 LYS HG3 H 1.263 0.050 2 792 70 70 LYS HD2 H 1.627 0.050 1 793 70 70 LYS HD3 H 1.627 0.050 1 794 70 70 LYS HE2 H 2.977 0.050 1 795 70 70 LYS HE3 H 2.977 0.050 1 796 70 70 LYS C C 175.426 0.200 1 797 70 70 LYS CA C 55.270 0.200 1 798 70 70 LYS CB C 34.105 0.200 1 799 70 70 LYS CG C 25.254 0.200 1 800 70 70 LYS CD C 29.181 0.200 1 801 70 70 LYS CE C 42.182 0.200 1 802 70 70 LYS N N 123.046 0.200 1 803 71 71 ILE H H 9.222 0.050 1 804 71 71 ILE HA H 4.739 0.050 1 805 71 71 ILE HB H 1.800 0.050 1 806 71 71 ILE HG12 H 1.482 0.050 2 807 71 71 ILE HG13 H 0.644 0.050 2 808 71 71 ILE HG2 H 0.624 0.050 1 809 71 71 ILE HD1 H 0.429 0.050 1 810 71 71 ILE C C 175.007 0.200 1 811 71 71 ILE CA C 60.446 0.200 1 812 71 71 ILE CB C 38.591 0.200 1 813 71 71 ILE CG1 C 27.069 0.200 1 814 71 71 ILE CG2 C 18.204 0.200 1 815 71 71 ILE CD1 C 13.785 0.200 1 816 71 71 ILE N N 127.452 0.200 1 817 72 72 GLU H H 9.342 0.050 1 818 72 72 GLU HA H 4.996 0.050 1 819 72 72 GLU HB2 H 1.993 0.050 2 820 72 72 GLU HB3 H 1.874 0.050 2 821 72 72 GLU HG2 H 2.130 0.050 2 822 72 72 GLU HG3 H 2.035 0.050 2 823 72 72 GLU C C 175.876 0.200 1 824 72 72 GLU CA C 54.003 0.200 1 825 72 72 GLU CB C 33.195 0.200 1 826 72 72 GLU CG C 36.834 0.200 1 827 72 72 GLU N N 126.177 0.200 1 828 73 73 ASN H H 8.961 0.050 1 829 73 73 ASN HA H 4.392 0.050 1 830 73 73 ASN HB2 H 3.783 0.050 2 831 73 73 ASN HB3 H 2.840 0.050 2 832 73 73 ASN HD21 H 7.062 0.050 2 833 73 73 ASN HD22 H 7.342 0.050 2 834 73 73 ASN C C 177.397 0.200 1 835 73 73 ASN CA C 54.660 0.200 1 836 73 73 ASN CB C 36.875 0.200 1 837 73 73 ASN N N 121.508 0.200 1 838 73 73 ASN ND2 N 111.188 0.200 1 839 74 74 ALA H H 9.104 0.050 1 840 74 74 ALA HA H 4.905 0.050 1 841 74 74 ALA HB H 1.294 0.050 1 842 74 74 ALA C C 175.175 0.200 1 843 74 74 ALA CA C 52.271 0.200 1 844 74 74 ALA CB C 20.774 0.200 1 845 74 74 ALA N N 124.007 0.200 1 846 75 75 TRP H H 8.128 0.050 1 847 75 75 TRP HA H 5.526 0.050 1 848 75 75 TRP HB2 H 3.772 0.050 2 849 75 75 TRP HB3 H 3.377 0.050 2 850 75 75 TRP HD1 H 7.042 0.050 1 851 75 75 TRP HE1 H 10.100 0.050 1 852 75 75 TRP HE3 H 7.538 0.050 1 853 75 75 TRP HZ2 H 6.958 0.050 1 854 75 75 TRP HZ3 H 6.988 0.050 1 855 75 75 TRP HH2 H 6.702 0.050 1 856 75 75 TRP C C 176.533 0.200 1 857 75 75 TRP CA C 56.951 0.200 1 858 75 75 TRP CB C 32.563 0.200 1 859 75 75 TRP CD1 C 127.835 0.200 1 860 75 75 TRP CE3 C 121.933 0.200 1 861 75 75 TRP CZ2 C 113.995 0.200 1 862 75 75 TRP CZ3 C 122.037 0.200 1 863 75 75 TRP CH2 C 123.353 0.200 1 864 75 75 TRP N N 115.152 0.200 1 865 75 75 TRP NE1 N 130.404 0.200 1 866 76 76 THR H H 9.146 0.050 1 867 76 76 THR HA H 5.816 0.050 1 868 76 76 THR HB H 4.438 0.050 1 869 76 76 THR HG2 H 1.136 0.050 1 870 76 76 THR C C 175.123 0.200 1 871 76 76 THR CA C 58.177 0.200 1 872 76 76 THR CB C 72.150 0.200 1 873 76 76 THR CG2 C 24.129 0.200 1 874 76 76 THR N N 110.659 0.200 1 875 77 77 THR H H 8.788 0.050 1 876 77 77 THR HA H 4.823 0.050 1 877 77 77 THR HB H 4.555 0.050 1 878 77 77 THR HG2 H 1.464 0.050 1 879 77 77 THR C C 173.083 0.200 1 880 77 77 THR CA C 59.626 0.200 1 881 77 77 THR CB C 72.099 0.200 1 882 77 77 THR CG2 C 23.916 0.200 1 883 77 77 THR N N 112.692 0.200 1 884 78 78 ALA H H 8.690 0.050 1 885 78 78 ALA HA H 5.295 0.050 1 886 78 78 ALA HB H 1.250 0.050 1 887 78 78 ALA C C 176.963 0.200 1 888 78 78 ALA CA C 50.980 0.200 1 889 78 78 ALA CB C 21.639 0.200 1 890 78 78 ALA N N 121.327 0.200 1 891 79 79 PHE H H 9.054 0.050 1 892 79 79 PHE HA H 4.730 0.050 1 893 79 79 PHE HB2 H 3.008 0.050 2 894 79 79 PHE HB3 H 2.814 0.050 2 895 79 79 PHE HD1 H 7.317 0.050 3 896 79 79 PHE HD2 H 7.317 0.050 3 897 79 79 PHE HE1 H 7.353 0.050 3 898 79 79 PHE HE2 H 7.353 0.050 3 899 79 79 PHE HZ H 7.396 0.050 1 900 79 79 PHE C C 174.708 0.200 1 901 79 79 PHE CA C 57.901 0.200 1 902 79 79 PHE CB C 41.452 0.200 1 903 79 79 PHE CD1 C 131.687 0.200 3 904 79 79 PHE CD2 C 131.687 0.200 3 905 79 79 PHE CE1 C 130.017 0.200 3 906 79 79 PHE CE2 C 130.017 0.200 3 907 79 79 PHE CZ C 130.043 0.200 1 908 79 79 PHE N N 122.795 0.200 1 909 80 80 LYS H H 9.259 0.050 1 910 80 80 LYS HA H 3.633 0.050 1 911 80 80 LYS HB2 H 1.411 0.050 2 912 80 80 LYS HB3 H 1.737 0.050 2 913 80 80 LYS HG2 H 0.754 0.050 2 914 80 80 LYS HG3 H 0.428 0.050 2 915 80 80 LYS HD2 H 1.433 0.050 1 916 80 80 LYS HD3 H 1.433 0.050 1 917 80 80 LYS HE2 H 2.810 0.050 1 918 80 80 LYS HE3 H 2.810 0.050 1 919 80 80 LYS C C 176.287 0.200 1 920 80 80 LYS CA C 57.306 0.200 1 921 80 80 LYS CB C 30.150 0.200 1 922 80 80 LYS CG C 24.820 0.200 1 923 80 80 LYS CD C 29.361 0.200 1 924 80 80 LYS CE C 42.128 0.200 1 925 80 80 LYS N N 127.865 0.200 1 926 81 81 GLY H H 8.660 0.050 1 927 81 81 GLY HA2 H 4.205 0.050 2 928 81 81 GLY HA3 H 3.638 0.050 2 929 81 81 GLY C C 174.337 0.200 1 930 81 81 GLY CA C 45.650 0.200 1 931 81 81 GLY N N 104.110 0.200 1 932 82 82 GLN H H 8.137 0.050 1 933 82 82 GLN HA H 4.802 0.050 1 934 82 82 GLN HB2 H 2.161 0.050 2 935 82 82 GLN HB3 H 2.219 0.050 2 936 82 82 GLN HG2 H 2.440 0.050 2 937 82 82 GLN HG3 H 2.362 0.050 2 938 82 82 GLN HE21 H 6.775 0.050 2 939 82 82 GLN HE22 H 7.241 0.050 2 940 82 82 GLN C C 175.229 0.200 1 941 82 82 GLN CA C 54.373 0.200 1 942 82 82 GLN CB C 31.371 0.200 1 943 82 82 GLN CG C 34.095 0.200 1 944 82 82 GLN N N 120.823 0.200 1 945 82 82 GLN NE2 N 111.294 0.200 1 946 83 83 VAL H H 8.051 0.050 1 947 83 83 VAL HA H 4.222 0.050 1 948 83 83 VAL HB H 1.708 0.050 1 949 83 83 VAL HG1 H 0.684 0.050 1 950 83 83 VAL HG2 H 0.684 0.050 1 951 83 83 VAL C C 173.652 0.200 1 952 83 83 VAL CA C 63.174 0.200 1 953 83 83 VAL CB C 31.943 0.200 1 954 83 83 VAL CG1 C 23.219 0.200 1 955 83 83 VAL CG2 C 22.248 0.200 1 956 83 83 VAL N N 123.557 0.200 1 957 84 84 GLN H H 8.691 0.050 1 958 84 84 GLN HA H 4.695 0.050 1 959 84 84 GLN HB2 H 2.021 0.050 2 960 84 84 GLN HB3 H 1.854 0.050 2 961 84 84 GLN HG2 H 2.205 0.050 2 962 84 84 GLN HG3 H 2.158 0.050 2 963 84 84 GLN HE21 H 6.997 0.050 2 964 84 84 GLN HE22 H 7.626 0.050 2 965 84 84 GLN C C 174.258 0.200 1 966 84 84 GLN CA C 54.307 0.200 1 967 84 84 GLN CB C 31.446 0.200 1 968 84 84 GLN CG C 34.188 0.200 1 969 84 84 GLN N N 123.908 0.200 1 970 84 84 GLN NE2 N 111.911 0.200 1 971 85 85 LEU H H 8.991 0.050 1 972 85 85 LEU HA H 4.614 0.050 1 973 85 85 LEU HB2 H 1.107 0.050 2 974 85 85 LEU HB3 H 1.551 0.050 2 975 85 85 LEU HG H 1.356 0.050 1 976 85 85 LEU HD1 H 0.625 0.050 2 977 85 85 LEU HD2 H 0.549 0.050 2 978 85 85 LEU C C 175.173 0.200 1 979 85 85 LEU CA C 53.406 0.200 1 980 85 85 LEU CB C 46.478 0.200 1 981 85 85 LEU CG C 26.116 0.200 1 982 85 85 LEU CD1 C 25.228 0.200 1 983 85 85 LEU CD2 C 25.687 0.200 1 984 85 85 LEU N N 124.399 0.200 1 985 86 86 ASN H H 8.150 0.050 1 986 86 86 ASN HA H 5.270 0.050 1 987 86 86 ASN HB2 H 0.416 0.050 2 988 86 86 ASN HB3 H 0.836 0.050 2 989 86 86 ASN HD21 H 5.751 0.050 2 990 86 86 ASN HD22 H 6.798 0.050 2 991 86 86 ASN C C 171.675 0.200 1 992 86 86 ASN CA C 53.090 0.200 1 993 86 86 ASN CB C 42.613 0.200 1 994 86 86 ASN N N 121.121 0.200 1 995 86 86 ASN ND2 N 113.744 0.200 1 996 87 87 ALA H H 8.545 0.050 1 997 87 87 ALA HA H 4.986 0.050 1 998 87 87 ALA HB H 0.966 0.050 1 999 87 87 ALA C C 175.113 0.200 1 1000 87 87 ALA CA C 49.327 0.200 1 1001 87 87 ALA CB C 22.222 0.200 1 1002 87 87 ALA N N 120.850 0.200 1 1003 88 88 GLY H H 8.436 0.050 1 1004 88 88 GLY HA2 H 4.398 0.050 2 1005 88 88 GLY HA3 H 5.238 0.050 2 1006 88 88 GLY C C 176.258 0.200 1 1007 88 88 GLY CA C 44.536 0.200 1 1008 88 88 GLY N N 110.342 0.200 1 1009 89 89 SER H H 10.126 0.050 1 1010 89 89 SER HA H 4.222 0.050 1 1011 89 89 SER HB2 H 4.052 0.050 1 1012 89 89 SER HB3 H 4.052 0.050 1 1013 89 89 SER C C 176.726 0.200 1 1014 89 89 SER CA C 62.835 0.200 1 1015 89 89 SER CB C 62.882 0.200 1 1016 89 89 SER N N 122.079 0.200 1 1017 90 90 LYS H H 9.083 0.050 1 1018 90 90 LYS HA H 4.629 0.050 1 1019 90 90 LYS HB2 H 1.964 0.050 1 1020 90 90 LYS HB3 H 1.964 0.050 1 1021 90 90 LYS HG2 H 1.489 0.050 2 1022 90 90 LYS HG3 H 1.566 0.050 2 1023 90 90 LYS HD2 H 1.663 0.050 1 1024 90 90 LYS HD3 H 1.663 0.050 1 1025 90 90 LYS HE2 H 2.912 0.050 2 1026 90 90 LYS HE3 H 2.952 0.050 2 1027 90 90 LYS C C 176.281 0.200 1 1028 90 90 LYS CA C 55.959 0.200 1 1029 90 90 LYS CB C 32.010 0.200 1 1030 90 90 LYS CG C 24.396 0.200 1 1031 90 90 LYS CD C 29.348 0.200 1 1032 90 90 LYS CE C 42.232 0.200 1 1033 90 90 LYS N N 119.796 0.200 1 1034 91 91 THR H H 8.490 0.050 1 1035 91 91 THR HA H 4.988 0.050 1 1036 91 91 THR HB H 4.200 0.050 1 1037 91 91 THR HG2 H 1.123 0.050 1 1038 91 91 THR C C 174.167 0.200 1 1039 91 91 THR CA C 61.894 0.200 1 1040 91 91 THR CB C 68.620 0.200 1 1041 91 91 THR CG2 C 23.491 0.200 1 1042 91 91 THR N N 121.974 0.200 1 1043 92 92 LYS H H 9.262 0.050 1 1044 92 92 LYS HA H 4.916 0.050 1 1045 92 92 LYS HB2 H 1.872 0.050 2 1046 92 92 LYS HB3 H 1.779 0.050 2 1047 92 92 LYS HG2 H 1.521 0.050 2 1048 92 92 LYS HG3 H 1.380 0.050 2 1049 92 92 LYS HD2 H 1.706 0.050 1 1050 92 92 LYS HD3 H 1.706 0.050 1 1051 92 92 LYS HE2 H 2.980 0.050 1 1052 92 92 LYS HE3 H 2.980 0.050 1 1053 92 92 LYS C C 174.770 0.200 1 1054 92 92 LYS CA C 55.115 0.200 1 1055 92 92 LYS CB C 35.230 0.200 1 1056 92 92 LYS CG C 25.066 0.200 1 1057 92 92 LYS CD C 29.321 0.200 1 1058 92 92 LYS CE C 42.194 0.200 1 1059 92 92 LYS N N 128.611 0.200 1 1060 93 93 ILE H H 8.636 0.050 1 1061 93 93 ILE HA H 4.748 0.050 1 1062 93 93 ILE HB H 1.672 0.050 1 1063 93 93 ILE HG12 H 1.105 0.050 2 1064 93 93 ILE HG13 H 0.642 0.050 2 1065 93 93 ILE HG2 H 0.536 0.050 1 1066 93 93 ILE HD1 H 0.271 0.050 1 1067 93 93 ILE C C 174.552 0.200 1 1068 93 93 ILE CA C 61.113 0.200 1 1069 93 93 ILE CB C 39.787 0.200 1 1070 93 93 ILE CG1 C 27.695 0.200 1 1071 93 93 ILE CG2 C 16.310 0.200 1 1072 93 93 ILE CD1 C 12.902 0.200 1 1073 93 93 ILE N N 123.439 0.200 1 1074 94 94 ALA H H 8.675 0.050 1 1075 94 94 ALA HA H 4.757 0.050 1 1076 94 94 ALA HB H 1.393 0.050 1 1077 94 94 ALA C C 175.841 0.200 1 1078 94 94 ALA CA C 50.507 0.200 1 1079 94 94 ALA CB C 22.830 0.200 1 1080 94 94 ALA N N 130.029 0.200 1 1081 95 95 GLU H H 8.757 0.050 1 1082 95 95 GLU HA H 4.361 0.050 1 1083 95 95 GLU HB2 H 1.969 0.050 2 1084 95 95 GLU HB3 H 2.019 0.050 2 1085 95 95 GLU HG2 H 2.293 0.050 2 1086 95 95 GLU HG3 H 2.404 0.050 2 1087 95 95 GLU C C 175.596 0.200 1 1088 95 95 GLU CA C 57.902 0.200 1 1089 95 95 GLU CB C 30.134 0.200 1 1090 95 95 GLU CG C 36.851 0.200 1 1091 95 95 GLU N N 121.686 0.200 1 1092 96 96 ALA H H 8.628 0.050 1 1093 96 96 ALA HA H 4.629 0.050 1 1094 96 96 ALA HB H 1.149 0.050 1 1095 96 96 ALA C C 175.849 0.200 1 1096 96 96 ALA CA C 50.100 0.200 1 1097 96 96 ALA CB C 21.926 0.200 1 1098 96 96 ALA N N 128.795 0.200 1 1099 97 97 SER H H 8.270 0.050 1 1100 97 97 SER HA H 4.344 0.050 1 1101 97 97 SER HB2 H 3.908 0.050 2 1102 97 97 SER HB3 H 3.844 0.050 2 1103 97 97 SER C C 175.030 0.200 1 1104 97 97 SER CA C 58.214 0.200 1 1105 97 97 SER CB C 63.426 0.200 1 1106 97 97 SER N N 114.201 0.200 1 1107 98 98 GLU H H 8.524 0.050 1 1108 98 98 GLU HA H 4.317 0.050 1 1109 98 98 GLU HB2 H 2.097 0.050 2 1110 98 98 GLU HB3 H 2.141 0.050 2 1111 98 98 GLU HG2 H 2.322 0.050 1 1112 98 98 GLU HG3 H 2.322 0.050 1 1113 98 98 GLU C C 176.785 0.200 1 1114 98 98 GLU CA C 56.236 0.200 1 1115 98 98 GLU CB C 30.429 0.200 1 1116 98 98 GLU CG C 35.654 0.200 1 1117 98 98 GLU N N 123.753 0.200 1 1118 99 99 ASP H H 8.265 0.050 1 1119 99 99 ASP HA H 4.454 0.050 1 1120 99 99 ASP HB2 H 2.598 0.050 2 1121 99 99 ASP HB3 H 2.645 0.050 2 1122 99 99 ASP C C 177.445 0.200 1 1123 99 99 ASP CA C 55.750 0.200 1 1124 99 99 ASP CB C 40.635 0.200 1 1125 99 99 ASP N N 122.486 0.200 1 1126 100 100 GLY H H 8.949 0.050 1 1127 100 100 GLY HA2 H 4.056 0.050 2 1128 100 100 GLY HA3 H 3.765 0.050 2 1129 100 100 GLY C C 173.543 0.200 1 1130 100 100 GLY CA C 45.763 0.200 1 1131 100 100 GLY N N 113.499 0.200 1 1132 101 101 PHE H H 8.144 0.050 1 1133 101 101 PHE HA H 4.470 0.050 1 1134 101 101 PHE HB2 H 2.974 0.050 1 1135 101 101 PHE HB3 H 2.974 0.050 1 1136 101 101 PHE HD1 H 7.429 0.050 1 1137 101 101 PHE HD2 H 7.429 0.050 1 1138 101 101 PHE HE1 H 7.652 0.050 1 1139 101 101 PHE HE2 H 7.652 0.050 1 1140 101 101 PHE HZ H 7.647 0.050 1 1141 101 101 PHE C C 174.371 0.200 1 1142 101 101 PHE CA C 57.317 0.200 1 1143 101 101 PHE CB C 41.176 0.200 1 1144 101 101 PHE CD1 C 131.910 0.200 1 1145 101 101 PHE CD2 C 131.992 0.200 1 1146 101 101 PHE CE1 C 129.614 0.200 1 1147 101 101 PHE CE2 C 129.624 0.200 1 1148 101 101 PHE N N 125.876 0.200 1 1149 102 102 PRO HA H 4.324 0.050 1 1150 102 102 PRO HB2 H 1.874 0.050 1 1151 102 102 PRO HB3 H 1.874 0.050 1 1152 102 102 PRO HG2 H 1.642 0.050 1 1153 102 102 PRO HG3 H 1.642 0.050 1 1154 102 102 PRO HD2 H 4.046 0.050 1 1155 102 102 PRO HD3 H 4.046 0.050 1 1156 102 102 PRO C C 176.996 0.200 1 1157 102 102 PRO CA C 56.236 0.200 1 1158 102 102 PRO CB C 31.010 0.200 1 1159 102 102 PRO CG C 27.193 0.200 1 1160 102 102 PRO CD C 43.489 0.200 1 1161 103 103 GLU H H 8.544 0.050 1 1162 103 103 GLU HA H 4.294 0.050 1 1163 103 103 GLU HB2 H 2.336 0.050 2 1164 103 103 GLU HB3 H 1.859 0.050 2 1165 103 103 GLU HG2 H 2.393 0.050 2 1166 103 103 GLU HG3 H 2.452 0.050 2 1167 103 103 GLU C C 177.652 0.200 1 1168 103 103 GLU CA C 55.769 0.200 1 1169 103 103 GLU CB C 31.156 0.200 1 1170 103 103 GLU CG C 36.340 0.200 1 1171 103 103 GLU N N 123.107 0.200 1 1172 104 104 SER H H 9.424 0.050 1 1173 104 104 SER HB2 H 3.929 0.050 2 1174 104 104 SER HB3 H 3.863 0.050 2 1175 104 104 SER C C 176.449 0.200 1 1176 104 104 SER CA C 62.490 0.200 1 1177 104 104 SER CB C 62.500 0.200 1 1178 104 104 SER N N 116.777 0.200 1 1179 105 105 SER H H 8.047 0.050 1 1180 105 105 SER HA H 4.219 0.050 1 1181 105 105 SER HB2 H 3.966 0.050 2 1182 105 105 SER HB3 H 3.906 0.050 2 1183 105 105 SER C C 175.104 0.200 1 1184 105 105 SER CA C 60.203 0.200 1 1185 105 105 SER CB C 62.588 0.200 1 1186 105 105 SER N N 113.524 0.200 1 1187 106 106 GLN H H 7.993 0.050 1 1188 106 106 GLN HA H 4.374 0.050 1 1189 106 106 GLN HB2 H 2.312 0.050 2 1190 106 106 GLN HB3 H 2.064 0.050 2 1191 106 106 GLN HG2 H 2.350 0.050 2 1192 106 106 GLN HG3 H 2.274 0.050 2 1193 106 106 GLN HE21 H 7.582 0.050 2 1194 106 106 GLN HE22 H 6.856 0.050 2 1195 106 106 GLN C C 174.948 0.200 1 1196 106 106 GLN CA C 55.042 0.200 1 1197 106 106 GLN CB C 30.122 0.200 1 1198 106 106 GLN CG C 34.411 0.200 1 1199 106 106 GLN N N 119.951 0.200 1 1200 106 106 GLN NE2 N 112.464 0.200 1 1201 107 107 ILE H H 7.173 0.050 1 1202 107 107 ILE HA H 4.400 0.050 1 1203 107 107 ILE HB H 1.924 0.050 1 1204 107 107 ILE HG12 H 1.494 0.050 2 1205 107 107 ILE HG13 H 1.114 0.050 2 1206 107 107 ILE HG2 H 1.176 0.050 1 1207 107 107 ILE HD1 H 0.639 0.050 1 1208 107 107 ILE C C 174.861 0.200 1 1209 107 107 ILE CA C 57.953 0.200 1 1210 107 107 ILE CB C 37.882 0.200 1 1211 107 107 ILE CG1 C 27.302 0.200 1 1212 107 107 ILE CG2 C 16.063 0.200 1 1213 107 107 ILE CD1 C 13.001 0.200 1 1214 107 107 ILE N N 123.828 0.200 1 1215 108 108 PRO HA H 4.523 0.050 1 1216 108 108 PRO HB2 H 2.392 0.050 2 1217 108 108 PRO HB3 H 2.058 0.050 2 1218 108 108 PRO HG2 H 1.950 0.050 1 1219 108 108 PRO HG3 H 1.950 0.050 1 1220 108 108 PRO HD2 H 3.915 0.050 2 1221 108 108 PRO HD3 H 3.964 0.050 2 1222 108 108 PRO C C 177.048 0.200 1 1223 108 108 PRO CA C 63.209 0.200 1 1224 108 108 PRO CB C 32.942 0.200 1 1225 108 108 PRO CG C 27.406 0.200 1 1226 108 108 PRO CD C 51.551 0.200 1 1227 109 109 GLU H H 8.759 0.050 1 1228 109 109 GLU HA H 3.916 0.050 1 1229 109 109 GLU HB2 H 2.141 0.050 2 1230 109 109 GLU HB3 H 1.863 0.050 2 1231 109 109 GLU HG2 H 2.140 0.050 2 1232 109 109 GLU HG3 H 2.309 0.050 2 1233 109 109 GLU C C 175.755 0.200 1 1234 109 109 GLU CA C 57.117 0.200 1 1235 109 109 GLU CB C 29.779 0.200 1 1236 109 109 GLU CG C 36.522 0.200 1 1237 109 109 GLU N N 119.244 0.200 1 1238 110 110 ASN H H 7.856 0.050 1 1239 110 110 ASN HA H 4.633 0.050 1 1240 110 110 ASN HB2 H 2.704 0.050 2 1241 110 110 ASN HB3 H 2.764 0.050 2 1242 110 110 ASN HD21 H 7.453 0.050 2 1243 110 110 ASN HD22 H 7.702 0.050 2 1244 110 110 ASN C C 173.046 0.200 1 1245 110 110 ASN CA C 54.377 0.200 1 1246 110 110 ASN CB C 39.573 0.200 1 1247 110 110 ASN N N 116.529 0.200 1 1248 110 110 ASN ND2 N 113.808 0.200 1 1249 111 111 THR H H 8.137 0.050 1 1250 111 111 THR HA H 5.711 0.050 1 1251 111 111 THR HB H 4.148 0.050 1 1252 111 111 THR HG2 H 1.397 0.050 1 1253 111 111 THR C C 173.181 0.200 1 1254 111 111 THR CA C 58.093 0.200 1 1255 111 111 THR CB C 71.984 0.200 1 1256 111 111 THR CG2 C 21.129 0.200 1 1257 111 111 THR N N 117.078 0.200 1 1258 112 112 PRO HA H 4.636 0.050 1 1259 112 112 PRO HB2 H 2.338 0.050 2 1260 112 112 PRO HB3 H 1.932 0.050 2 1261 112 112 PRO HG2 H 2.013 0.050 2 1262 112 112 PRO HG3 H 2.164 0.050 2 1263 112 112 PRO HD2 H 3.492 0.050 2 1264 112 112 PRO HD3 H 4.200 0.050 2 1265 112 112 PRO C C 176.640 0.200 1 1266 112 112 PRO CA C 62.915 0.200 1 1267 112 112 PRO CB C 31.970 0.200 1 1268 112 112 PRO CG C 27.705 0.200 1 1269 112 112 PRO CD C 51.270 0.200 1 1270 113 113 THR H H 8.355 0.050 1 1271 113 113 THR HA H 4.706 0.050 1 1272 113 113 THR HB H 4.334 0.050 1 1273 113 113 THR HG2 H 1.319 0.050 1 1274 113 113 THR C C 173.942 0.200 1 1275 113 113 THR CA C 60.823 0.200 1 1276 113 113 THR CB C 71.106 0.200 1 1277 113 113 THR CG2 C 21.553 0.200 1 1278 113 113 THR N N 115.040 0.200 1 1279 114 114 ALA H H 8.316 0.050 1 1280 114 114 ALA HA H 4.274 0.050 1 1281 114 114 ALA HB H 1.187 0.050 1 1282 114 114 ALA C C 176.524 0.200 1 1283 114 114 ALA CA C 51.807 0.200 1 1284 114 114 ALA CB C 19.619 0.200 1 1285 114 114 ALA N N 125.178 0.200 1 1286 115 115 ARG H H 8.258 0.050 1 1287 115 115 ARG HA H 4.323 0.050 1 1288 115 115 ARG HB2 H 1.777 0.050 2 1289 115 115 ARG HB3 H 1.839 0.050 2 1290 115 115 ARG HG2 H 1.630 0.050 1 1291 115 115 ARG HG3 H 1.630 0.050 1 1292 115 115 ARG HD2 H 3.212 0.050 1 1293 115 115 ARG HD3 H 3.212 0.050 1 1294 115 115 ARG HE H 7.261 0.050 1 1295 115 115 ARG C C 176.013 0.200 1 1296 115 115 ARG CA C 56.138 0.200 1 1297 115 115 ARG CB C 30.981 0.200 1 1298 115 115 ARG CG C 27.159 0.200 1 1299 115 115 ARG CD C 43.438 0.200 1 1300 115 115 ARG N N 120.796 0.200 1 1301 115 115 ARG NE N 85.074 0.200 1 1302 116 116 ARG H H 8.499 0.050 1 1303 116 116 ARG HA H 4.309 0.050 1 1304 116 116 ARG HB2 H 1.878 0.050 2 1305 116 116 ARG HB3 H 1.773 0.050 2 1306 116 116 ARG HG2 H 1.656 0.050 1 1307 116 116 ARG HG3 H 1.656 0.050 1 1308 116 116 ARG HD2 H 3.209 0.050 1 1309 116 116 ARG HD3 H 3.209 0.050 1 1310 116 116 ARG HE H 7.261 0.050 1 1311 116 116 ARG C C 175.405 0.200 1 1312 116 116 ARG CA C 56.359 0.200 1 1313 116 116 ARG CB C 30.890 0.200 1 1314 116 116 ARG CG C 27.127 0.200 1 1315 116 116 ARG CD C 43.442 0.200 1 1316 116 116 ARG N N 123.849 0.200 1 1317 116 116 ARG NE N 85.074 0.200 1 1318 117 117 ARG H H 8.051 0.050 1 1319 117 117 ARG HA H 4.164 0.050 1 1320 117 117 ARG HB2 H 1.728 0.050 2 1321 117 117 ARG HB3 H 1.846 0.050 2 1322 117 117 ARG HG2 H 1.608 0.050 1 1323 117 117 ARG HG3 H 1.608 0.050 1 1324 117 117 ARG HD2 H 3.207 0.050 1 1325 117 117 ARG HD3 H 3.207 0.050 1 1326 117 117 ARG C C 180.934 0.200 1 1327 117 117 ARG CA C 57.567 0.200 1 1328 117 117 ARG CB C 31.461 0.200 1 1329 117 117 ARG CG C 27.249 0.200 1 1330 117 117 ARG CD C 43.549 0.200 1 1331 117 117 ARG N N 127.862 0.200 1 stop_ save_