data_36085 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Anti-CRISPR protein AcrIIA4 ; _BMRB_accession_number 36085 _BMRB_flat_file_name bmr36085.str _Entry_type original _Submission_date 2017-05-17 _Accession_date 2018-04-23 _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 'Suh, J.-Y.' . . . 2 Kim I. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 505 "13C chemical shifts" 360 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-17 original BMRB . stop_ _Original_release_date 2018-04-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and dynamics of anti-CRISPR AcrIIA4, the Cas9 inhibitor. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29497118 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim I. . . 2 Jeong M. . . 3 Ka D. . . 4 Han M. . . 5 Kim N. K. . 6 Bae E. . . 7 Suh J. Y. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 8 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3883 _Page_last 3883 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Anti-CRISPR AcrIIA4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Anti-CRISPR AcrIIA4' _Molecular_mass 10182.073 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MNINDLIREIKNKDYTVKLS GTDSNSITQLIIRVNNDGNE YVISESENESIVEKFISAFK NGWNQEYEDEEEFYNDMQTI TLKSELN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASN 3 3 ILE 4 4 ASN 5 5 ASP 6 6 LEU 7 7 ILE 8 8 ARG 9 9 GLU 10 10 ILE 11 11 LYS 12 12 ASN 13 13 LYS 14 14 ASP 15 15 TYR 16 16 THR 17 17 VAL 18 18 LYS 19 19 LEU 20 20 SER 21 21 GLY 22 22 THR 23 23 ASP 24 24 SER 25 25 ASN 26 26 SER 27 27 ILE 28 28 THR 29 29 GLN 30 30 LEU 31 31 ILE 32 32 ILE 33 33 ARG 34 34 VAL 35 35 ASN 36 36 ASN 37 37 ASP 38 38 GLY 39 39 ASN 40 40 GLU 41 41 TYR 42 42 VAL 43 43 ILE 44 44 SER 45 45 GLU 46 46 SER 47 47 GLU 48 48 ASN 49 49 GLU 50 50 SER 51 51 ILE 52 52 VAL 53 53 GLU 54 54 LYS 55 55 PHE 56 56 ILE 57 57 SER 58 58 ALA 59 59 PHE 60 60 LYS 61 61 ASN 62 62 GLY 63 63 TRP 64 64 ASN 65 65 GLN 66 66 GLU 67 67 TYR 68 68 GLU 69 69 ASP 70 70 GLU 71 71 GLU 72 72 GLU 73 73 PHE 74 74 TYR 75 75 ASN 76 76 ASP 77 77 MET 78 78 GLN 79 79 THR 80 80 ILE 81 81 THR 82 82 LEU 83 83 LYS 84 84 SER 85 85 GLU 86 86 LEU 87 87 ASN 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 $entity_1 'Listeria monocytogenes' 1639 Bacteria . Listeria monocytogenes 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2.0 mM [U-99% 13C; U-99% 15N] AcrIIA4, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 mM '[U-99% 13C; U-99% 15N]' 'Tris HCl' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 100 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 4.773 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' '3D 1H-13C NOESY' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 MET H H 8.4301 0.01 . 2 1 1 MET HA H 4.4608 0.01 . 3 1 1 MET HB2 H 1.940 0.01 . 4 1 1 MET HB3 H 2.003 0.01 . 5 1 1 MET HG2 H 2.393 0.01 . 6 1 1 MET HG3 H 2.423 0.01 . 7 1 1 MET C C 175.0400 0.05 . 8 1 1 MET CA C 57.0100 0.05 . 9 1 1 MET CB C 35.6400 0.05 . 10 1 1 MET CG C 32.50 0.05 . 11 1 1 MET N N 122.8440 0.05 . 12 2 2 ASN H H 9.0247 0.01 . 13 2 2 ASN HA H 4.9200 0.01 . 14 2 2 ASN HB2 H 2.8262 0.01 . 15 2 2 ASN HB3 H 3.1506 0.01 . 16 2 2 ASN HD21 H 7.646 0.01 . 17 2 2 ASN HD22 H 6.929 0.01 . 18 2 2 ASN C C 176.6900 0.05 . 19 2 2 ASN CA C 52.2800 0.05 . 20 2 2 ASN CB C 41.0000 0.05 . 21 2 2 ASN N N 122.4570 0.05 . 22 2 2 ASN ND2 N 113.73 0.05 . 23 3 3 ILE H H 8.7557 0.01 . 24 3 3 ILE HA H 3.8006 0.01 . 25 3 3 ILE HB H 1.9360 0.01 . 26 3 3 ILE HG12 H 1.308 0.01 . 27 3 3 ILE HG13 H 1.342 0.01 . 28 3 3 ILE HG2 H 0.900 0.01 . 29 3 3 ILE HD1 H 0.926 0.01 . 30 3 3 ILE C C 175.3600 0.05 . 31 3 3 ILE CA C 63.5600 0.05 . 32 3 3 ILE CB C 38.5600 0.05 . 33 3 3 ILE CG1 C 30.09 0.05 . 34 3 3 ILE CG2 C 18.28 0.05 . 35 3 3 ILE CD1 C 15.21 0.05 . 36 3 3 ILE N N 120.0390 0.05 . 37 4 4 ASN H H 7.9187 0.01 . 38 4 4 ASN HA H 4.3478 0.01 . 39 4 4 ASN HB2 H 2.649 0.01 . 40 4 4 ASN HB3 H 2.782 0.01 . 41 4 4 ASN HD21 H 7.5762 0.01 . 42 4 4 ASN HD22 H 6.9239 0.01 . 43 4 4 ASN C C 178.5600 0.05 . 44 4 4 ASN CA C 57.2800 0.05 . 45 4 4 ASN CB C 38.5700 0.05 . 46 4 4 ASN N N 120.0230 0.05 . 47 4 4 ASN ND2 N 113.152 0.05 . 48 5 5 ASP H H 7.9483 0.01 . 49 5 5 ASP HA H 4.3010 0.01 . 50 5 5 ASP HB2 H 2.710 0.01 . 51 5 5 ASP HB3 H 2.876 0.01 . 52 5 5 ASP C C 177.2400 0.05 . 53 5 5 ASP CA C 57.8200 0.05 . 54 5 5 ASP CB C 41.9700 0.05 . 55 5 5 ASP N N 121.9300 0.05 . 56 6 6 LEU H H 7.8808 0.01 . 57 6 6 LEU HA H 3.724 0.01 . 58 6 6 LEU HB2 H 1.1672 0.01 . 59 6 6 LEU HB3 H 1.8220 0.01 . 60 6 6 LEU HG H 0.948 0.01 . 61 6 6 LEU HD1 H 0.322 0.01 . 62 6 6 LEU HD2 H -0.289 0.01 . 63 6 6 LEU C C 177.8600 0.05 . 64 6 6 LEU CA C 58.9900 0.05 . 65 6 6 LEU CB C 42.0400 0.05 . 66 6 6 LEU CG C 27.39 0.05 . 67 6 6 LEU CD1 C 26.78 0.05 . 68 6 6 LEU CD2 C 22.16 0.05 . 69 6 6 LEU N N 120.3440 0.05 . 70 7 7 ILE H H 8.1025 0.01 . 71 7 7 ILE HA H 3.303 0.01 . 72 7 7 ILE HB H 1.779 0.01 . 73 7 7 ILE HG12 H 0.852 0.01 . 74 7 7 ILE HG13 H 1.734 0.01 . 75 7 7 ILE HG2 H 0.847 0.01 . 76 7 7 ILE HD1 H 0.752 0.01 . 77 7 7 ILE C C 177.0800 0.05 . 78 7 7 ILE CA C 67.0800 0.05 . 79 7 7 ILE CB C 38.8800 0.05 . 80 7 7 ILE CG1 C 30.92 0.05 . 81 7 7 ILE CG2 C 18.03 0.05 . 82 7 7 ILE CD1 C 14.92 0.05 . 83 7 7 ILE N N 117.2230 0.05 . 84 8 8 ARG H H 7.5205 0.01 . 85 8 8 ARG HA H 3.851 0.01 . 86 8 8 ARG HB2 H 1.848 0.01 . 87 8 8 ARG HB3 H 2.039 0.01 . 88 8 8 ARG HG2 H 1.377 0.01 . 89 8 8 ARG HG3 H 1.670 0.01 . 90 8 8 ARG HD2 H 3.200 0.01 . 91 8 8 ARG HD3 H 3.255 0.01 . 92 8 8 ARG C C 178.9000 0.05 . 93 8 8 ARG CA C 60.4600 0.05 . 94 8 8 ARG CB C 30.4800 0.05 . 95 8 8 ARG CG C 28.12 0.05 . 96 8 8 ARG CD C 43.84 0.05 . 97 8 8 ARG N N 118.9340 0.05 . 98 9 9 GLU H H 8.1259 0.01 . 99 9 9 GLU HA H 4.010 0.01 . 100 9 9 GLU HB2 H 1.920 0.01 . 101 9 9 GLU HB3 H 1.918 0.01 . 102 9 9 GLU HG2 H 2.126 0.01 . 103 9 9 GLU HG3 H 2.579 0.01 . 104 9 9 GLU C C 179.7300 0.05 . 105 9 9 GLU CA C 59.4500 0.05 . 106 9 9 GLU CB C 30.1400 0.05 . 107 9 9 GLU CG C 35.74 0.05 . 108 9 9 GLU N N 117.0910 0.05 . 109 10 10 ILE H H 8.2994 0.01 . 110 10 10 ILE HA H 3.369 0.01 . 111 10 10 ILE HB H 1.677 0.01 . 112 10 10 ILE HG12 H 0.525 0.01 . 113 10 10 ILE HG13 H 1.668 0.01 . 114 10 10 ILE HG2 H 0.708 0.01 . 115 10 10 ILE HD1 H 0.487 0.01 . 116 10 10 ILE C C 179.0800 0.05 . 117 10 10 ILE CA C 67.3900 0.05 . 118 10 10 ILE CB C 39.7300 0.05 . 119 10 10 ILE CG1 C 29.77 0.05 . 120 10 10 ILE CG2 C 19.488 0.05 . 121 10 10 ILE CD1 C 15.66 0.05 . 122 10 10 ILE N N 121.3180 0.05 . 123 11 11 LYS H H 8.4201 0.01 . 124 11 11 LYS HA H 4.4187 0.01 . 125 11 11 LYS HB2 H 1.8620 0.01 . 126 11 11 LYS HB3 H 1.8620 0.01 . 127 11 11 LYS HG2 H 1.571 0.01 . 128 11 11 LYS HG3 H 1.571 0.01 . 129 11 11 LYS HD2 H 1.487 0.01 . 130 11 11 LYS HD3 H 1.715 0.01 . 131 11 11 LYS HE2 H 2.917 0.01 . 132 11 11 LYS HE3 H 2.917 0.01 . 133 11 11 LYS C C 181.6100 0.05 . 134 11 11 LYS CA C 60.5800 0.05 . 135 11 11 LYS CB C 32.7100 0.05 . 136 11 11 LYS CG C 29.72 0.05 . 137 11 11 LYS CD C 26.579 0.05 . 138 11 11 LYS CE C 42.68 0.05 . 139 11 11 LYS N N 119.5760 0.05 . 140 12 12 ASN H H 8.3432 0.01 . 141 12 12 ASN HA H 4.587 0.01 . 142 12 12 ASN HB2 H 2.907 0.01 . 143 12 12 ASN HB3 H 2.907 0.01 . 144 12 12 ASN HD21 H 7.4696 0.01 . 145 12 12 ASN HD22 H 6.7784 0.01 . 146 12 12 ASN C C 176.6400 0.05 . 147 12 12 ASN CA C 55.5900 0.05 . 148 12 12 ASN CB C 38.8300 0.05 . 149 12 12 ASN N N 119.0650 0.05 . 150 12 12 ASN ND2 N 110.824 0.05 . 151 13 13 LYS H H 7.4674 0.01 . 152 13 13 LYS HA H 4.4326 0.01 . 153 13 13 LYS HB2 H 2.027 0.01 . 154 13 13 LYS HB3 H 2.279 0.01 . 155 13 13 LYS HG2 H 1.548 0.01 . 156 13 13 LYS HG3 H 1.548 0.01 . 157 13 13 LYS HD2 H 1.670 0.01 . 158 13 13 LYS HD3 H 1.670 0.01 . 159 13 13 LYS C C 174.1200 0.05 . 160 13 13 LYS CA C 55.5800 0.05 . 161 13 13 LYS CB C 32.0000 0.05 . 162 13 13 LYS CG C 25.49 0.05 . 163 13 13 LYS CD C 28.68 0.05 . 164 13 13 LYS N N 118.9180 0.05 . 165 14 14 ASP H H 8.1471 0.01 . 166 14 14 ASP HA H 4.228 0.01 . 167 14 14 ASP HB2 H 2.5615 0.01 . 168 14 14 ASP HB3 H 2.8463 0.01 . 169 14 14 ASP C C 174.8500 0.05 . 170 14 14 ASP CA C 56.7400 0.05 . 171 14 14 ASP CB C 39.1800 0.05 . 172 14 14 ASP N N 113.2540 0.05 . 173 15 15 TYR H H 6.9985 0.01 . 174 15 15 TYR HA H 4.657 0.01 . 175 15 15 TYR HB2 H 2.496 0.01 . 176 15 15 TYR HB3 H 2.782 0.01 . 177 15 15 TYR HD1 H 7.2024 0.01 . 178 15 15 TYR HE1 H 6.8553 0.01 . 179 15 15 TYR C C 176.3100 0.05 . 180 15 15 TYR CA C 58.8400 0.05 . 181 15 15 TYR CB C 40.4900 0.05 . 182 15 15 TYR CD1 C 133.923 0.05 . 183 15 15 TYR CE1 C 118.120 0.05 . 184 15 15 TYR N N 116.0050 0.05 . 185 16 16 THR H H 8.7347 0.01 . 186 16 16 THR HA H 4.391 0.01 . 187 16 16 THR HB H 4.085 0.01 . 188 16 16 THR HG2 H 1.183 0.01 . 189 16 16 THR C C 173.1100 0.05 . 190 16 16 THR CA C 63.6200 0.05 . 191 16 16 THR CB C 70.6400 0.05 . 192 16 16 THR CG2 C 22.24 0.05 . 193 16 16 THR N N 117.8510 0.05 . 194 17 17 VAL H H 8.3175 0.01 . 195 17 17 VAL HA H 5.3305 0.01 . 196 17 17 VAL HB H 1.8985 0.01 . 197 17 17 VAL HG1 H 0.873 0.01 . 198 17 17 VAL HG2 H 0.814 0.01 . 199 17 17 VAL C C 174.0500 0.05 . 200 17 17 VAL CA C 59.4600 0.05 . 201 17 17 VAL CB C 35.7100 0.05 . 202 17 17 VAL CG1 C 22.34 0.05 . 203 17 17 VAL N N 120.8670 0.05 . 204 18 18 LYS H H 8.9531 0.01 . 205 18 18 LYS HA H 4.6064 0.01 . 206 18 18 LYS HB2 H 1.638 0.01 . 207 18 18 LYS HB3 H 1.763 0.01 . 208 18 18 LYS HG2 H 1.266 0.01 . 209 18 18 LYS HG3 H 1.312 0.01 . 210 18 18 LYS HD2 H 1.591 0.01 . 211 18 18 LYS HD3 H 1.591 0.01 . 212 18 18 LYS HE2 H 2.814 0.01 . 213 18 18 LYS HE3 H 2.814 0.01 . 214 18 18 LYS C C 173.9000 0.05 . 215 18 18 LYS CA C 55.7600 0.05 . 216 18 18 LYS CB C 36.5500 0.05 . 217 18 18 LYS CG C 25.23 0.05 . 218 18 18 LYS CD C 29.959 0.05 . 219 18 18 LYS CE C 42.749 0.05 . 220 18 18 LYS N N 124.7270 0.05 . 221 19 19 LEU H H 8.5894 0.01 . 222 19 19 LEU HA H 5.2500 0.01 . 223 19 19 LEU HB2 H 1.487 0.01 . 224 19 19 LEU HB3 H 1.617 0.01 . 225 19 19 LEU HG H 1.5018 0.01 . 226 19 19 LEU HD1 H 0.837 0.01 . 227 19 19 LEU C C 176.7700 0.05 . 228 19 19 LEU CA C 54.2200 0.05 . 229 19 19 LEU CB C 45.0800 0.05 . 230 19 19 LEU CG C 27.70 0.05 . 231 19 19 LEU CD1 C 25.30 0.05 . 232 19 19 LEU N N 124.4070 0.05 . 233 20 20 SER HA H 4.776 0.01 . 234 20 20 SER HB2 H 3.714 0.01 . 235 20 20 SER HB3 H 3.750 0.01 . 236 20 20 SER C C 173.6200 0.05 . 237 20 20 SER CA C 57.9200 0.05 . 238 20 20 SER CB C 66.0200 0.05 . 239 21 21 GLY H H 8.4453 0.01 . 240 21 21 GLY HA2 H 4.191 0.01 . 241 21 21 GLY HA3 H 4.265 0.01 . 242 21 21 GLY C C 174.3700 0.05 . 243 21 21 GLY CA C 46.445 0.05 . 244 21 21 GLY N N 111.1710 0.05 . 245 22 22 THR H H 8.1025 0.01 . 246 22 22 THR HA H 4.245 0.01 . 247 22 22 THR HB H 4.325 0.01 . 248 22 22 THR HG2 H 1.138 0.01 . 249 22 22 THR C C 175.0900 0.05 . 250 22 22 THR CA C 63.184 0.05 . 251 22 22 THR CB C 70.2100 0.05 . 252 22 22 THR CG2 C 22.54 0.05 . 253 22 22 THR N N 110.8040 0.05 . 254 23 23 ASP H H 8.2440 0.01 . 255 23 23 ASP HA H 4.554 0.01 . 256 23 23 ASP HB2 H 2.760 0.01 . 257 23 23 ASP HB3 H 2.763 0.01 . 258 23 23 ASP C C 176.7000 0.05 . 259 23 23 ASP CA C 54.9500 0.05 . 260 23 23 ASP CB C 41.9900 0.05 . 261 23 23 ASP N N 119.8130 0.05 . 262 24 24 SER HA H 4.3270 0.01 . 263 24 24 SER HB2 H 3.9010 0.01 . 264 24 24 SER HB3 H 3.9010 0.01 . 265 24 24 SER C C 174.4500 0.05 . 266 24 24 SER CA C 60.6400 0.05 . 267 24 24 SER CB C 64.1600 0.05 . 268 25 25 ASN H H 8.2323 0.01 . 269 25 25 ASN HA H 4.7487 0.01 . 270 25 25 ASN HB2 H 2.7395 0.01 . 271 25 25 ASN HB3 H 2.8880 0.01 . 272 25 25 ASN HD21 H 7.606 0.01 . 273 25 25 ASN HD22 H 6.857 0.01 . 274 25 25 ASN C C 174.7700 0.05 . 275 25 25 ASN CA C 54.3300 0.05 . 276 25 25 ASN CB C 39.7100 0.05 . 277 25 25 ASN N N 118.2590 0.05 . 278 25 25 ASN ND2 N 112.81 0.05 . 279 26 26 SER H H 7.7782 0.01 . 280 26 26 SER HA H 4.556 0.01 . 281 26 26 SER HB2 H 3.6810 0.01 . 282 26 26 SER HB3 H 3.7662 0.01 . 283 26 26 SER C C 173.3400 0.05 . 284 26 26 SER CA C 58.6200 0.05 . 285 26 26 SER CB C 65.0000 0.05 . 286 26 26 SER N N 115.6040 0.05 . 287 27 27 ILE H H 8.1958 0.01 . 288 27 27 ILE HA H 4.215 0.01 . 289 27 27 ILE HB H 1.773 0.01 . 290 27 27 ILE HG12 H 1.113 0.01 . 291 27 27 ILE HG13 H 1.482 0.01 . 292 27 27 ILE HG2 H 0.866 0.01 . 293 27 27 ILE HD1 H 0.796 0.01 . 294 27 27 ILE C C 176.0100 0.05 . 295 27 27 ILE CA C 61.6900 0.05 . 296 27 27 ILE CB C 39.4200 0.05 . 297 27 27 ILE CG1 C 28.03 0.05 . 298 27 27 ILE CG2 C 18.48 0.05 . 299 27 27 ILE CD1 C 13.605 0.05 . 300 27 27 ILE N N 122.9630 0.05 . 301 29 29 GLN HA H 5.166 0.01 . 302 29 29 GLN HB2 H 1.730 0.01 . 303 29 29 GLN HB3 H 1.846 0.01 . 304 29 29 GLN HG2 H 2.040 0.01 . 305 29 29 GLN HG3 H 2.167 0.01 . 306 29 29 GLN HE21 H 7.0830 0.01 . 307 29 29 GLN HE22 H 6.7164 0.01 . 308 29 29 GLN C C 172.6200 0.05 . 309 29 29 GLN CA C 55.7300 0.05 . 310 29 29 GLN CB C 34.3600 0.05 . 311 29 29 GLN CG C 35.26 0.05 . 312 29 29 GLN NE2 N 111.050 0.05 . 313 30 30 LEU H H 9.2077 0.01 . 314 30 30 LEU HA H 4.928 0.01 . 315 30 30 LEU HB2 H 1.2704 0.01 . 316 30 30 LEU HB3 H 1.8856 0.01 . 317 30 30 LEU HG H 1.432 0.01 . 318 30 30 LEU HD1 H 0.738 0.01 . 319 30 30 LEU HD2 H 0.707 0.01 . 320 30 30 LEU C C 174.0500 0.05 . 321 30 30 LEU CA C 54.5100 0.05 . 322 30 30 LEU CB C 46.9600 0.05 . 323 30 30 LEU CG C 28.214 0.05 . 324 30 30 LEU CD1 C 25.75 0.05 . 325 30 30 LEU CD2 C 27.03 0.05 . 326 30 30 LEU N N 125.8810 0.05 . 327 31 31 ILE H H 9.0008 0.01 . 328 31 31 ILE HA H 4.7872 0.01 . 329 31 31 ILE HB H 1.7240 0.01 . 330 31 31 ILE HG12 H 0.970 0.01 . 331 31 31 ILE HG13 H 1.425 0.01 . 332 31 31 ILE HG2 H 0.660 0.01 . 333 31 31 ILE HD1 H 0.740 0.01 . 334 31 31 ILE C C 175.4800 0.05 . 335 31 31 ILE CA C 61.6800 0.05 . 336 31 31 ILE CB C 40.7000 0.05 . 337 31 31 ILE CG1 C 28.70 0.05 . 338 31 31 ILE CG2 C 18.72 0.05 . 339 31 31 ILE CD1 C 14.96 0.05 . 340 31 31 ILE N N 126.3640 0.05 . 341 32 32 ILE H H 9.3862 0.01 . 342 32 32 ILE HA H 4.523 0.01 . 343 32 32 ILE HB H 1.881 0.01 . 344 32 32 ILE HG12 H 0.826 0.01 . 345 32 32 ILE HG13 H 1.807 0.01 . 346 32 32 ILE HG2 H 0.790 0.01 . 347 32 32 ILE HD1 H 1.061 0.01 . 348 32 32 ILE C C 175.4800 0.05 . 349 32 32 ILE CA C 61.4300 0.05 . 350 32 32 ILE CB C 41.8800 0.05 . 351 32 32 ILE CG1 C 28.47 0.05 . 352 32 32 ILE CG2 C 19.45 0.05 . 353 32 32 ILE CD1 C 15.50 0.05 . 354 32 32 ILE N N 128.1330 0.05 . 355 33 33 ARG H H 8.7146 0.01 . 356 33 33 ARG HA H 4.4370 0.01 . 357 33 33 ARG HB2 H 1.7696 0.01 . 358 33 33 ARG HB3 H 1.958 0.01 . 359 33 33 ARG HG2 H 1.541 0.01 . 360 33 33 ARG HG3 H 1.567 0.01 . 361 33 33 ARG HD2 H 3.111 0.01 . 362 33 33 ARG HD3 H 3.131 0.01 . 363 33 33 ARG C C 175.3900 0.05 . 364 33 33 ARG CA C 57.4400 0.05 . 365 33 33 ARG CB C 30.3200 0.05 . 366 33 33 ARG CG C 28.60 0.05 . 367 33 33 ARG CD C 44.35 0.05 . 368 33 33 ARG N N 128.3860 0.05 . 369 34 34 VAL H H 8.4956 0.01 . 370 34 34 VAL HA H 3.324 0.01 . 371 34 34 VAL HB H 1.412 0.01 . 372 34 34 VAL HG1 H 0.543 0.01 . 373 34 34 VAL HG2 H -0.0188 0.01 . 374 34 34 VAL C C 175.7700 0.05 . 375 34 34 VAL CA C 65.5300 0.05 . 376 34 34 VAL CB C 33.0500 0.05 . 377 34 34 VAL CG1 C 21.41 0.05 . 378 34 34 VAL N N 129.5580 0.05 . 379 35 35 ASN H H 7.4781 0.01 . 380 35 35 ASN HA H 4.7068 0.01 . 381 35 35 ASN HB2 H 3.0210 0.01 . 382 35 35 ASN HB3 H 3.2254 0.01 . 383 35 35 ASN HD21 H 7.7840 0.01 . 384 35 35 ASN HD22 H 7.1422 0.01 . 385 35 35 ASN C C 175.2100 0.05 . 386 35 35 ASN CA C 52.4900 0.05 . 387 35 35 ASN CB C 40.5800 0.05 . 388 35 35 ASN N N 111.9960 0.05 . 389 35 35 ASN ND2 N 114.674 0.05 . 390 36 36 ASN H H 8.6390 0.01 . 391 36 36 ASN HA H 4.7620 0.01 . 392 36 36 ASN HB2 H 2.7524 0.01 . 393 36 36 ASN HB3 H 2.9226 0.01 . 394 36 36 ASN HD21 H 7.6062 0.01 . 395 36 36 ASN HD22 H 6.9329 0.01 . 396 36 36 ASN C C 175.4600 0.05 . 397 36 36 ASN CA C 54.8300 0.05 . 398 36 36 ASN CB C 39.1300 0.05 . 399 36 36 ASN N N 116.1480 0.05 . 400 36 36 ASN ND2 N 113.380 0.05 . 401 37 37 ASP H H 8.1708 0.01 . 402 37 37 ASP HA H 4.7074 0.01 . 403 37 37 ASP HB2 H 2.3965 0.01 . 404 37 37 ASP HB3 H 2.7538 0.01 . 405 37 37 ASP C C 176.5400 0.05 . 406 37 37 ASP CA C 55.2300 0.05 . 407 37 37 ASP CB C 42.1200 0.05 . 408 37 37 ASP N N 119.1380 0.05 . 409 38 38 GLY H H 7.9492 0.01 . 410 38 38 GLY HA2 H 3.586 0.01 . 411 38 38 GLY HA3 H 4.196 0.01 . 412 38 38 GLY C C 174.1200 0.05 . 413 38 38 GLY CA C 46.0500 0.05 . 414 38 38 GLY N N 106.6790 0.05 . 415 39 39 ASN H H 7.7247 0.01 . 416 39 39 ASN HA H 4.5921 0.01 . 417 39 39 ASN HB2 H 2.589 0.01 . 418 39 39 ASN HB3 H 2.651 0.01 . 419 39 39 ASN HD21 H 7.4603 0.01 . 420 39 39 ASN HD22 H 7.3541 0.01 . 421 39 39 ASN C C 174.4700 0.05 . 422 39 39 ASN CA C 54.4600 0.05 . 423 39 39 ASN CB C 39.0200 0.05 . 424 39 39 ASN N N 119.9270 0.05 . 425 39 39 ASN ND2 N 111.301 0.05 . 426 40 40 GLU H H 8.2101 0.01 . 427 40 40 GLU HA H 4.9859 0.01 . 428 40 40 GLU HB2 H 1.610 0.01 . 429 40 40 GLU HB3 H 1.718 0.01 . 430 40 40 GLU HG2 H 1.870 0.01 . 431 40 40 GLU HG3 H 2.181 0.01 . 432 40 40 GLU C C 174.1800 0.05 . 433 40 40 GLU CA C 55.4500 0.05 . 434 40 40 GLU CB C 33.9000 0.05 . 435 40 40 GLU CG C 37.11 0.05 . 436 40 40 GLU N N 123.6210 0.05 . 437 41 41 TYR H H 9.3733 0.01 . 438 41 41 TYR HA H 4.4849 0.01 . 439 41 41 TYR HB2 H 2.5176 0.01 . 440 41 41 TYR HB3 H 3.0544 0.01 . 441 41 41 TYR HD1 H 7.0966 0.01 . 442 41 41 TYR HE1 H 6.7407 0.01 . 443 41 41 TYR C C 174.2900 0.05 . 444 41 41 TYR CA C 58.6500 0.05 . 445 41 41 TYR CB C 42.1500 0.05 . 446 41 41 TYR CD1 C 132.491 0.05 . 447 41 41 TYR CE1 C 118.293 0.05 . 448 41 41 TYR N N 126.8180 0.05 . 449 42 42 VAL H H 8.2066 0.01 . 450 42 42 VAL HA H 4.7609 0.01 . 451 42 42 VAL HB H 1.787 0.01 . 452 42 42 VAL HG1 H 0.806 0.01 . 453 42 42 VAL HG2 H 0.691 0.01 . 454 42 42 VAL C C 175.5000 0.05 . 455 42 42 VAL CA C 62.5300 0.05 . 456 42 42 VAL CB C 34.3200 0.05 . 457 42 42 VAL CG1 C 21.72 0.05 . 458 42 42 VAL N N 128.2960 0.05 . 459 43 43 ILE H H 9.2885 0.01 . 460 43 43 ILE HA H 4.3526 0.01 . 461 43 43 ILE HB H 1.9076 0.01 . 462 43 43 ILE HG12 H 1.282 0.01 . 463 43 43 ILE HG13 H 1.900 0.01 . 464 43 43 ILE HG2 H 1.0787 0.01 . 465 43 43 ILE HD1 H 1.156 0.01 . 466 43 43 ILE C C 174.6100 0.05 . 467 43 43 ILE CA C 61.6500 0.05 . 468 43 43 ILE CB C 40.9000 0.05 . 469 43 43 ILE CG1 C 27.91 0.05 . 470 43 43 ILE CG2 C 21.28 0.05 . 471 43 43 ILE CD1 C 15.11 0.05 . 472 43 43 ILE N N 127.4490 0.05 . 473 44 44 SER H H 8.8061 0.01 . 474 44 44 SER HA H 5.1691 0.01 . 475 44 44 SER HB2 H 3.668 0.01 . 476 44 44 SER HB3 H 3.793 0.01 . 477 44 44 SER C C 173.7800 0.05 . 478 44 44 SER CA C 57.6400 0.05 . 479 44 44 SER CB C 65.6100 0.05 . 480 44 44 SER N N 122.4450 0.05 . 481 45 45 GLU H H 8.2890 0.01 . 482 45 45 GLU HA H 4.1059 0.01 . 483 45 45 GLU HB2 H 2.074 0.01 . 484 45 45 GLU HB3 H 2.118 0.01 . 485 45 45 GLU HG2 H 2.274 0.01 . 486 45 45 GLU HG3 H 2.387 0.01 . 487 45 45 GLU C C 175.6200 0.05 . 488 45 45 GLU CA C 58.1200 0.05 . 489 45 45 GLU CB C 31.5100 0.05 . 490 45 45 GLU CG C 36.82 0.05 . 491 45 45 GLU N N 123.8970 0.05 . 492 46 46 SER H H 8.3620 0.01 . 493 46 46 SER HA H 4.887 0.01 . 494 46 46 SER HB2 H 3.957 0.01 . 495 46 46 SER HB3 H 4.107 0.01 . 496 46 46 SER C C 173.9300 0.05 . 497 46 46 SER CA C 58.1100 0.05 . 498 46 46 SER CB C 66.9300 0.05 . 499 46 46 SER N N 119.1600 0.05 . 500 47 47 GLU HA H 4.001 0.01 . 501 47 47 GLU HB2 H 1.971 0.01 . 502 47 47 GLU HB3 H 1.971 0.01 . 503 47 47 GLU C C 176.8500 0.05 . 504 47 47 GLU CA C 59.9400 0.05 . 505 47 47 GLU CB C 30.2100 0.05 . 506 48 48 ASN H H 8.2945 0.01 . 507 48 48 ASN HA H 4.7699 0.01 . 508 48 48 ASN HB2 H 2.8006 0.01 . 509 48 48 ASN HB3 H 2.8006 0.01 . 510 48 48 ASN HD21 H 7.600 0.01 . 511 48 48 ASN HD22 H 6.921 0.01 . 512 48 48 ASN C C 174.5000 0.05 . 513 48 48 ASN CA C 54.0700 0.05 . 514 48 48 ASN CB C 40.3800 0.05 . 515 48 48 ASN N N 113.2790 0.05 . 516 48 48 ASN ND2 N 112.85 0.05 . 517 49 49 GLU H H 7.3743 0.01 . 518 49 49 GLU HA H 4.584 0.01 . 519 49 49 GLU HB2 H 1.789 0.01 . 520 49 49 GLU HB3 H 1.847 0.01 . 521 49 49 GLU HG2 H 2.1183 0.01 . 522 49 49 GLU HG3 H 2.1183 0.01 . 523 49 49 GLU C C 173.8700 0.05 . 524 49 49 GLU CA C 57.0400 0.05 . 525 49 49 GLU CB C 34.0900 0.05 . 526 49 49 GLU CG C 37.57 0.05 . 527 49 49 GLU N N 120.2100 0.05 . 528 50 50 SER H H 8.8880 0.01 . 529 50 50 SER HA H 4.665 0.01 . 530 50 50 SER HB2 H 3.999 0.01 . 531 50 50 SER HB3 H 3.999 0.01 . 532 50 50 SER C C 174.7300 0.05 . 533 50 50 SER CA C 57.7900 0.05 . 534 50 50 SER CB C 66.7500 0.05 . 535 50 50 SER N N 121.2330 0.05 . 536 51 51 ILE H H 8.9361 0.01 . 537 51 51 ILE HA H 3.4958 0.01 . 538 51 51 ILE HB H 1.7430 0.01 . 539 51 51 ILE HG12 H 0.863 0.01 . 540 51 51 ILE HG13 H 1.659 0.01 . 541 51 51 ILE HG2 H 0.743 0.01 . 542 51 51 ILE HD1 H 0.747 0.01 . 543 51 51 ILE C C 177.5800 0.05 . 544 51 51 ILE CA C 66.4300 0.05 . 545 51 51 ILE CB C 38.4300 0.05 . 546 51 51 ILE CG1 C 30.89 0.05 . 547 51 51 ILE CG2 C 18.72 0.05 . 548 51 51 ILE CD1 C 14.39 0.05 . 549 51 51 ILE N N 120.2680 0.05 . 550 52 52 VAL H H 7.9199 0.01 . 551 52 52 VAL HA H 3.429 0.01 . 552 52 52 VAL HB H 1.892 0.01 . 553 52 52 VAL HG1 H 0.900 0.01 . 554 52 52 VAL HG2 H 0.844 0.01 . 555 52 52 VAL C C 177.4700 0.05 . 556 52 52 VAL CA C 68.0100 0.05 . 557 52 52 VAL CB C 32.6300 0.05 . 558 52 52 VAL CG1 C 22.51 0.05 . 559 52 52 VAL N N 117.1440 0.05 . 560 53 53 GLU H H 7.6729 0.01 . 561 53 53 GLU HA H 3.8883 0.01 . 562 53 53 GLU HB2 H 2.1440 0.01 . 563 53 53 GLU HB3 H 2.2665 0.01 . 564 53 53 GLU HG2 H 2.309 0.01 . 565 53 53 GLU C C 180.1700 0.05 . 566 53 53 GLU CA C 60.6500 0.05 . 567 53 53 GLU CB C 30.3200 0.05 . 568 53 53 GLU CG C 38.122 0.05 . 569 53 53 GLU N N 118.4230 0.05 . 570 54 54 LYS H H 8.5618 0.01 . 571 54 54 LYS HA H 3.953 0.01 . 572 54 54 LYS HB2 H 1.743 0.01 . 573 54 54 LYS HB3 H 1.880 0.01 . 574 54 54 LYS HG2 H 1.319 0.01 . 575 54 54 LYS HG3 H 1.610 0.01 . 576 54 54 LYS HD2 H 1.652 0.01 . 577 54 54 LYS HD3 H 1.652 0.01 . 578 54 54 LYS HE2 H 2.950 0.01 . 579 54 54 LYS HE3 H 3.046 0.01 . 580 54 54 LYS C C 179.2900 0.05 . 581 54 54 LYS CA C 60.5800 0.05 . 582 54 54 LYS CB C 34.0500 0.05 . 583 54 54 LYS CG C 26.86 0.05 . 584 54 54 LYS CD C 30.285 0.05 . 585 54 54 LYS CE C 43.290 0.05 . 586 54 54 LYS N N 120.0400 0.05 . 587 55 55 PHE H H 8.8743 0.01 . 588 55 55 PHE HA H 3.853 0.01 . 589 55 55 PHE HB2 H 2.896 0.01 . 590 55 55 PHE HB3 H 3.549 0.01 . 591 55 55 PHE HD1 H 6.8898 0.01 . 592 55 55 PHE HE1 H 6.8234 0.01 . 593 55 55 PHE C C 176.3800 0.05 . 594 55 55 PHE CA C 62.9800 0.05 . 595 55 55 PHE CB C 40.3600 0.05 . 596 55 55 PHE CD1 C 131.488 0.05 . 597 55 55 PHE CE1 C 131.555 0.05 . 598 55 55 PHE N N 122.4750 0.05 . 599 56 56 ILE H H 8.4778 0.01 . 600 56 56 ILE HA H 3.607 0.01 . 601 56 56 ILE HB H 1.984 0.01 . 602 56 56 ILE HG12 H 1.254 0.01 . 603 56 56 ILE HG13 H 2.007 0.01 . 604 56 56 ILE HG2 H 0.954 0.01 . 605 56 56 ILE HD1 H 0.930 0.01 . 606 56 56 ILE C C 177.9700 0.05 . 607 56 56 ILE CA C 65.9740 0.05 . 608 56 56 ILE CB C 38.5800 0.05 . 609 56 56 ILE CG1 C 29.99 0.05 . 610 56 56 ILE CG2 C 18.40 0.05 . 611 56 56 ILE CD1 C 14.15 0.05 . 612 56 56 ILE N N 119.0930 0.05 . 613 57 57 SER H H 8.0716 0.01 . 614 57 57 SER HA H 3.996 0.01 . 615 57 57 SER HB2 H 3.849 0.01 . 616 57 57 SER HB3 H 3.909 0.01 . 617 57 57 SER C C 177.9700 0.05 . 618 57 57 SER CA C 62.3700 0.05 . 619 57 57 SER CB C 63.7700 0.05 . 620 57 57 SER N N 112.2540 0.05 . 621 58 58 ALA H H 7.9071 0.01 . 622 58 58 ALA HA H 3.8828 0.01 . 623 58 58 ALA HB H 0.574 0.01 . 624 58 58 ALA C C 180.4800 0.05 . 625 58 58 ALA CA C 54.89 0.05 . 626 58 58 ALA CB C 18.6100 0.05 . 627 58 58 ALA N N 121.1260 0.05 . 628 59 59 PHE H H 7.3312 0.01 . 629 59 59 PHE HA H 4.760 0.01 . 630 59 59 PHE HB2 H 1.6983 0.01 . 631 59 59 PHE HB3 H 2.491 0.01 . 632 59 59 PHE HD1 H 6.2862 0.01 . 633 59 59 PHE C C 178.2900 0.05 . 634 59 59 PHE CA C 59.3200 0.05 . 635 59 59 PHE CB C 40.7700 0.05 . 636 59 59 PHE CD1 C 128.8089 0.05 . 637 59 59 PHE N N 111.5140 0.05 . 638 60 60 LYS H H 8.3784 0.01 . 639 60 60 LYS HA H 4.428 0.01 . 640 60 60 LYS HB2 H 1.993 0.01 . 641 60 60 LYS HB3 H 1.993 0.01 . 642 60 60 LYS HG2 H 1.162 0.01 . 643 60 60 LYS HG3 H 1.518 0.01 . 644 60 60 LYS HD2 H 1.600 0.01 . 645 60 60 LYS HD3 H 1.600 0.01 . 646 60 60 LYS HE2 H 2.923 0.01 . 647 60 60 LYS HE3 H 2.923 0.01 . 648 60 60 LYS C C 177.2300 0.05 . 649 60 60 LYS CA C 60.4100 0.05 . 650 60 60 LYS CB C 31.6600 0.05 . 651 60 60 LYS CG C 23.95 0.05 . 652 60 60 LYS CD C 30.69 0.05 . 653 60 60 LYS CE C 42.87 0.05 . 654 60 60 LYS N N 120.3860 0.05 . 655 61 61 ASN H H 8.2860 0.01 . 656 61 61 ASN HA H 4.898 0.01 . 657 61 61 ASN HB2 H 2.658 0.01 . 658 61 61 ASN HB3 H 2.931 0.01 . 659 61 61 ASN HD21 H 7.6492 0.01 . 660 61 61 ASN HD22 H 6.9383 0.01 . 661 61 61 ASN C C 175.8400 0.05 . 662 61 61 ASN CA C 53.9000 0.05 . 663 61 61 ASN CB C 39.7400 0.05 . 664 61 61 ASN N N 116.1550 0.05 . 665 61 61 ASN ND2 N 114.174 0.05 . 666 62 62 GLY H H 7.7196 0.01 . 667 62 62 GLY HA2 H 3.650 0.01 . 668 62 62 GLY HA3 H 4.259 0.01 . 669 62 62 GLY C C 173.6200 0.05 . 670 62 62 GLY CA C 45.9400 0.05 . 671 62 62 GLY N N 107.5430 0.05 . 672 63 63 TRP H H 8.9605 0.01 . 673 63 63 TRP HA H 4.112 0.01 . 674 63 63 TRP HB2 H 3.163 0.01 . 675 63 63 TRP HB3 H 3.437 0.01 . 676 63 63 TRP HD1 H 6.5846 0.01 . 677 63 63 TRP HE1 H 10.385 0.01 . 678 63 63 TRP HE3 H 7.6710 0.01 . 679 63 63 TRP HZ2 H 6.8767 0.01 . 680 63 63 TRP HZ3 H 7.1271 0.01 . 681 63 63 TRP HH2 H 7.1567 0.01 . 682 63 63 TRP C C 175.4100 0.05 . 683 63 63 TRP CA C 59.2700 0.05 . 684 63 63 TRP CB C 29.1200 0.05 . 685 63 63 TRP CD1 C 125.789 0.05 . 686 63 63 TRP CE3 C 121.597 0.05 . 687 63 63 TRP CZ2 C 113.864 0.05 . 688 63 63 TRP CZ3 C 123.910 0.05 . 689 63 63 TRP CH2 C 126.116 0.05 . 690 63 63 TRP N N 119.4600 0.05 . 691 63 63 TRP NE1 N 134.234 0.05 . 692 64 64 ASN H H 5.9471 0.01 . 693 64 64 ASN HA H 4.196 0.01 . 694 64 64 ASN HB2 H 2.616 0.01 . 695 64 64 ASN HB3 H 3.054 0.01 . 696 64 64 ASN HD21 H 7.6900 0.01 . 697 64 64 ASN HD22 H 7.2927 0.01 . 698 64 64 ASN C C 174.4100 0.05 . 699 64 64 ASN CA C 53.2200 0.05 . 700 64 64 ASN CB C 38.1700 0.05 . 701 64 64 ASN N N 127.0360 0.05 . 702 64 64 ASN ND2 N 112.894 0.05 . 703 65 65 GLN HA H 0.403 0.01 . 704 65 65 GLN HB2 H 1.542 0.01 . 705 65 65 GLN HB3 H 1.691 0.01 . 706 65 65 GLN HG2 H 1.444 0.01 . 707 65 65 GLN HG3 H 1.541 0.01 . 708 65 65 GLN HE21 H 7.1774 0.01 . 709 65 65 GLN HE22 H 6.6850 0.01 . 710 65 65 GLN C C 174.6800 0.05 . 711 65 65 GLN CA C 57.4700 0.05 . 712 65 65 GLN CB C 25.957 0.05 . 713 65 65 GLN CG C 34.75 0.05 . 714 65 65 GLN NE2 N 112.177 0.05 . 715 66 66 GLU H H 6.5632 0.01 . 716 66 66 GLU HA H 3.638 0.01 . 717 66 66 GLU HB2 H 1.488 0.01 . 718 66 66 GLU HB3 H 1.570 0.01 . 719 66 66 GLU HG2 H 1.366 0.01 . 720 66 66 GLU HG3 H 1.663 0.01 . 721 66 66 GLU C C 176.5500 0.05 . 722 66 66 GLU CA C 60.7400 0.05 . 723 66 66 GLU CB C 30.6900 0.05 . 724 66 66 GLU CG C 36.60 0.05 . 725 66 66 GLU N N 119.4150 0.05 . 726 67 67 TYR H H 9.0178 0.01 . 727 67 67 TYR HA H 5.056 0.01 . 728 67 67 TYR HB2 H 2.857 0.01 . 729 67 67 TYR HB3 H 3.321 0.01 . 730 67 67 TYR HD1 H 7.3267 0.01 . 731 67 67 TYR HE1 H 6.850 0.01 . 732 67 67 TYR C C 177.6400 0.05 . 733 67 67 TYR CA C 57.5300 0.05 . 734 67 67 TYR CB C 39.5500 0.05 . 735 67 67 TYR CD1 C 133.768 0.05 . 736 67 67 TYR CE1 C 118.251 0.05 . 737 67 67 TYR N N 117.2100 0.05 . 738 68 68 GLU H H 9.5251 0.01 . 739 68 68 GLU HA H 4.156 0.01 . 740 68 68 GLU HB2 H 2.143 0.01 . 741 68 68 GLU HB3 H 2.143 0.01 . 742 68 68 GLU HG2 H 2.442 0.01 . 743 68 68 GLU HG3 H 2.489 0.01 . 744 68 68 GLU C C 178.0900 0.05 . 745 68 68 GLU CA C 60.9900 0.05 . 746 68 68 GLU CB C 30.4600 0.05 . 747 68 68 GLU CG C 37.39 0.05 . 748 68 68 GLU N N 127.2950 0.05 . 749 69 69 ASP H H 8.9388 0.01 . 750 69 69 ASP HA H 4.5591 0.01 . 751 69 69 ASP HB2 H 2.732 0.01 . 752 69 69 ASP HB3 H 2.787 0.01 . 753 69 69 ASP C C 176.8100 0.05 . 754 69 69 ASP CA C 55.9500 0.05 . 755 69 69 ASP CB C 40.3200 0.05 . 756 69 69 ASP N N 116.6470 0.05 . 757 70 70 GLU H H 7.9500 0.01 . 758 70 70 GLU HA H 4.626 0.01 . 759 70 70 GLU HB2 H 2.733 0.01 . 760 70 70 GLU HB3 H 2.906 0.01 . 761 70 70 GLU HG2 H 2.184 0.01 . 762 70 70 GLU HG3 H 2.556 0.01 . 763 70 70 GLU C C 175.8300 0.05 . 764 70 70 GLU CA C 56.6100 0.05 . 765 70 70 GLU CB C 32.0500 0.05 . 766 70 70 GLU CG C 37.70 0.05 . 767 70 70 GLU N N 117.4200 0.05 . 768 71 71 GLU H H 6.9830 0.01 . 769 71 71 GLU HA H 2.337 0.01 . 770 71 71 GLU HB2 H -0.095 0.01 . 771 71 71 GLU HB3 H 1.353 0.01 . 772 71 71 GLU HG2 H 1.356 0.01 . 773 71 71 GLU HG3 H 1.652 0.01 . 774 71 71 GLU C C 176.8500 0.05 . 775 71 71 GLU CA C 60.95 0.05 . 776 71 71 GLU CB C 29.6100 0.05 . 777 71 71 GLU CG C 35.84 0.05 . 778 71 71 GLU N N 122.9390 0.05 . 779 72 72 GLU H H 8.2413 0.01 . 780 72 72 GLU HA H 3.8815 0.01 . 781 72 72 GLU HB2 H 2.0230 0.01 . 782 72 72 GLU HB3 H 2.0230 0.01 . 783 72 72 GLU HG2 H 2.2382 0.01 . 784 72 72 GLU HG3 H 2.2382 0.01 . 785 72 72 GLU C C 177.9400 0.05 . 786 72 72 GLU CA C 60.8200 0.05 . 787 72 72 GLU CB C 29.7100 0.05 . 788 72 72 GLU CG C 37.50 0.05 . 789 72 72 GLU N N 117.5230 0.05 . 790 73 73 PHE H H 8.2509 0.01 . 791 73 73 PHE HA H 4.594 0.01 . 792 73 73 PHE HB2 H 3.033 0.01 . 793 73 73 PHE HB3 H 3.447 0.01 . 794 73 73 PHE HD1 H 6.7652 0.01 . 795 73 73 PHE HE1 H 6.4541 0.01 . 796 73 73 PHE C C 177.2700 0.05 . 797 73 73 PHE CA C 61.0000 0.05 . 798 73 73 PHE CB C 39.8600 0.05 . 799 73 73 PHE CD1 C 131.6 0.05 . 800 73 73 PHE CE1 C 130.7 0.05 . 801 73 73 PHE N N 120.1130 0.05 . 802 74 74 TYR H H 8.6138 0.01 . 803 74 74 TYR HA H 3.286 0.01 . 804 74 74 TYR HB2 H 2.641 0.01 . 805 74 74 TYR HB3 H 3.278 0.01 . 806 74 74 TYR HD1 H 7.8080 0.01 . 807 74 74 TYR HE1 H 7.1580 0.01 . 808 74 74 TYR C C 179.4200 0.05 . 809 74 74 TYR CA C 63.4900 0.05 . 810 74 74 TYR CB C 39.5100 0.05 . 811 74 74 TYR CD1 C 134.214 0.05 . 812 74 74 TYR CE1 C 118.483 0.05 . 813 74 74 TYR N N 118.3140 0.05 . 814 75 75 ASN H H 8.5193 0.01 . 815 75 75 ASN HA H 4.5509 0.01 . 816 75 75 ASN HB2 H 2.864 0.01 . 817 75 75 ASN HB3 H 3.006 0.01 . 818 75 75 ASN HD21 H 7.5727 0.01 . 819 75 75 ASN HD22 H 7.1286 0.01 . 820 75 75 ASN C C 178.5900 0.05 . 821 75 75 ASN CA C 56.9300 0.05 . 822 75 75 ASN CB C 38.0900 0.05 . 823 75 75 ASN N N 119.3460 0.05 . 824 75 75 ASN ND2 N 111.535 0.05 . 825 76 76 ASP H H 8.9184 0.01 . 826 76 76 ASP HA H 4.4566 0.01 . 827 76 76 ASP HB2 H 2.2143 0.01 . 828 76 76 ASP HB3 H 3.0030 0.01 . 829 76 76 ASP C C 179.2700 0.05 . 830 76 76 ASP CA C 58.2000 0.05 . 831 76 76 ASP CB C 41.0500 0.05 . 832 76 76 ASP N N 123.1700 0.05 . 833 77 77 MET H H 8.2009 0.01 . 834 77 77 MET HA H 4.0591 0.01 . 835 77 77 MET HB2 H 0.171 0.01 . 836 77 77 MET HB3 H 0.549 0.01 . 837 77 77 MET HG2 H -0.046 0.01 . 838 77 77 MET HG3 H 0.739 0.01 . 839 77 77 MET C C 179.7700 0.05 . 840 77 77 MET CA C 57.5200 0.05 . 841 77 77 MET CB C 34.0600 0.05 . 842 77 77 MET CG C 32.98 0.05 . 843 77 77 MET N N 120.3260 0.05 . 844 78 78 GLN H H 8.5037 0.01 . 845 78 78 GLN HA H 3.856 0.01 . 846 78 78 GLN HB2 H 2.178 0.01 . 847 78 78 GLN HB3 H 2.478 0.01 . 848 78 78 GLN HG2 H 2.133 0.01 . 849 78 78 GLN HG3 H 2.458 0.01 . 850 78 78 GLN HE21 H 7.0348 0.01 . 851 78 78 GLN HE22 H 6.8566 0.01 . 852 78 78 GLN C C 180.2700 0.05 . 853 78 78 GLN CA C 60.0300 0.05 . 854 78 78 GLN CB C 28.5800 0.05 . 855 78 78 GLN CG C 33.85 0.05 . 856 78 78 GLN N N 121.1290 0.05 . 857 78 78 GLN NE2 N 110.505 0.05 . 858 79 79 THR H H 7.9364 0.01 . 859 79 79 THR HA H 3.900 0.01 . 860 79 79 THR HB H 4.359 0.01 . 861 79 79 THR HG2 H 1.364 0.01 . 862 79 79 THR C C 176.6100 0.05 . 863 79 79 THR CA C 67.3100 0.05 . 864 79 79 THR CB C 69.4100 0.05 . 865 79 79 THR CG2 C 22.71 0.05 . 866 79 79 THR N N 114.1150 0.05 . 867 80 80 ILE H H 7.3166 0.01 . 868 80 80 ILE HA H 3.6175 0.01 . 869 80 80 ILE HB H 2.2724 0.01 . 870 80 80 ILE HG12 H 0.916 0.01 . 871 80 80 ILE HG13 H 1.892 0.01 . 872 80 80 ILE HG2 H 0.638 0.01 . 873 80 80 ILE HD1 H 0.763 0.01 . 874 80 80 ILE C C 178.0800 0.05 . 875 80 80 ILE CA C 66.4360 0.05 . 876 80 80 ILE CB C 38.4160 0.05 . 877 80 80 ILE CG1 C 29.77 0.05 . 878 80 80 ILE CG2 C 17.87 0.05 . 879 80 80 ILE CD1 C 14.52 0.05 . 880 80 80 ILE N N 122.5560 0.05 . 881 81 81 THR H H 7.7824 0.01 . 882 81 81 THR HA H 3.9780 0.01 . 883 81 81 THR HB H 4.299 0.01 . 884 81 81 THR HG2 H 1.366 0.01 . 885 81 81 THR C C 176.0500 0.05 . 886 81 81 THR CA C 66.5800 0.05 . 887 81 81 THR CB C 69.5400 0.05 . 888 81 81 THR CG2 C 24.68 0.05 . 889 81 81 THR N N 110.6110 0.05 . 890 82 82 LEU H H 7.4483 0.01 . 891 82 82 LEU HA H 4.2518 0.01 . 892 82 82 LEU HB2 H 1.5872 0.01 . 893 82 82 LEU HB3 H 1.7885 0.01 . 894 82 82 LEU HG H 0.875 0.01 . 895 82 82 LEU HD1 H 0.883 0.01 . 896 82 82 LEU HD2 H 0.867 0.01 . 897 82 82 LEU C C 178.6800 0.05 . 898 82 82 LEU CA C 57.2300 0.05 . 899 82 82 LEU CB C 42.5200 0.05 . 900 82 82 LEU CG C 26.28 0.05 . 901 82 82 LEU CD1 C 23.09 0.05 . 902 82 82 LEU N N 120.9150 0.05 . 903 83 83 LYS H H 7.6384 0.01 . 904 83 83 LYS HA H 4.1958 0.01 . 905 83 83 LYS HB2 H 1.8894 0.01 . 906 83 83 LYS HB3 H 1.8894 0.01 . 907 83 83 LYS HG2 H 1.427 0.01 . 908 83 83 LYS HG3 H 1.542 0.01 . 909 83 83 LYS HD2 H 1.578 0.01 . 910 83 83 LYS HD3 H 1.578 0.01 . 911 83 83 LYS HE2 H 2.921 0.01 . 912 83 83 LYS HE3 H 2.921 0.01 . 913 83 83 LYS C C 177.6100 0.05 . 914 83 83 LYS CA C 58.2400 0.05 . 915 83 83 LYS CB C 32.7400 0.05 . 916 83 83 LYS CG C 25.84 0.05 . 917 83 83 LYS CD C 29.43 0.05 . 918 83 83 LYS CE C 42.94 0.05 . 919 83 83 LYS N N 119.0690 0.05 . 920 84 84 SER H H 7.8603 0.01 . 921 84 84 SER HA H 4.3339 0.01 . 922 84 84 SER HB2 H 3.8999 0.01 . 923 84 84 SER HB3 H 3.8999 0.01 . 924 84 84 SER C C 174.7000 0.05 . 925 84 84 SER CA C 60.5600 0.05 . 926 84 84 SER CB C 64.7200 0.05 . 927 84 84 SER N N 115.2070 0.05 . 928 85 85 GLU H H 8.1138 0.01 . 929 85 85 GLU HA H 4.3111 0.01 . 930 85 85 GLU HB2 H 1.932 0.01 . 931 85 85 GLU HB3 H 2.102 0.01 . 932 85 85 GLU HG2 H 2.220 0.01 . 933 85 85 GLU HG3 H 2.277 0.01 . 934 85 85 GLU C C 176.3700 0.05 . 935 85 85 GLU CA C 57.5100 0.05 . 936 85 85 GLU CB C 30.7200 0.05 . 937 85 85 GLU CG C 37.05 0.05 . 938 85 85 GLU N N 120.6110 0.05 . 939 86 86 LEU H H 7.9023 0.01 . 940 86 86 LEU HA H 4.3437 0.01 . 941 86 86 LEU HB2 H 1.595 0.01 . 942 86 86 LEU HB3 H 1.621 0.01 . 943 86 86 LEU HG H 1.599 0.01 . 944 86 86 LEU HD1 H 0.880 0.01 . 945 86 86 LEU HD2 H 0.819 0.01 . 946 86 86 LEU C C 176.2700 0.05 . 947 86 86 LEU CA C 55.8100 0.05 . 948 86 86 LEU CB C 43.0600 0.05 . 949 86 86 LEU CG C 27.235 0.05 . 950 86 86 LEU CD1 C 24.315 0.05 . 951 86 86 LEU N N 121.6370 0.05 . 952 87 87 ASN H H 7.8617 0.01 . 953 87 87 ASN HA H 4.4281 0.01 . 954 87 87 ASN HB2 H 2.604 0.01 . 955 87 87 ASN HB3 H 2.604 0.01 . 956 87 87 ASN HD21 H 7.4499 0.01 . 957 87 87 ASN HD22 H 6.8208 0.01 . 958 87 87 ASN C C 179.4300 0.05 . 959 87 87 ASN CA C 55.6400 0.05 . 960 87 87 ASN CB C 41.4500 0.05 . 961 87 87 ASN N N 124.2510 0.05 . 962 87 87 ASN ND2 N 113.008 0.05 . stop_ save_