data_34354 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Truncated Evasin-3 (tEv3 17-56) ; _BMRB_accession_number 34354 _BMRB_flat_file_name bmr34354.str _Entry_type original _Submission_date 2019-01-24 _Accession_date 2019-01-24 _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 Denisov S. S. . 2 Ippel J. H. . 3 Heinzman A. C.A. . 4 Koenen R. R. . 5 Ortega-Gomez A. . . 6 Soehnlein O. . . 7 Hackeng T. M. . 8 Dijkgraaf I. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 231 "13C chemical shifts" 122 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-03 original BMRB . stop_ _Original_release_date 2019-09-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Tick saliva protein Evasin-3 modulates chemotaxis by disrupting CXCL8 interactions with glycosaminoglycans and CXCR2. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31235521 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Denisov S. S. . 2 Ippel J. H. . 3 Heinzmann A. C.A. . 4 Koenen R. R. . 5 Ortega-Gomez A. . . 6 Soehnlein O. . . 7 Hackeng T. M. . 8 Dijkgraaf I. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 294 _Journal_issue 33 _Journal_ASTM JBCHA3 _Journal_ISSN 1083-351X _Journal_CSD 0071 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12370 _Page_last 12379 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Evasin-3 _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 entity_1 _Molecular_mass 4314.924 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; FDVVSCNKNCTSGQNECPEG CFCGLLGQNKKGHCYKIIGN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 17 PHE 2 18 ASP 3 19 VAL 4 20 VAL 5 21 SER 6 22 CYS 7 23 ASN 8 24 LYS 9 25 ASN 10 26 CYS 11 27 THR 12 28 SER 13 29 GLY 14 30 GLN 15 31 ASN 16 32 GLU 17 33 CYS 18 34 PRO 19 35 GLU 20 36 GLY 21 37 CYS 22 38 PHE 23 39 CYS 24 40 GLY 25 41 LEU 26 42 LEU 27 43 GLY 28 44 GLN 29 45 ASN 30 46 LYS 31 47 LYS 32 48 GLY 33 49 HIS 34 50 CYS 35 51 TYR 36 52 LYS 37 53 ILE 38 54 ILE 39 55 GLY 40 56 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 'Brown dog tick' 34632 Eukaryota Metazoa Rhipicephalus sanguineus 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '100 mM EDTA, 200 mM sodium azide, 25 mM [U-2H] sodium acetate, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . EDTA 100 mM 'natural abundance' 'sodium azide' 200 mM 'natural abundance' 'sodium acetate' 25 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Vendor _Address _Electronic_address NMRFAM-SPARKY . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details ; Bioinformatics. 2015 Apr 15; 31(8):1325-7. Epub 2014 Dec 12 NMRFAM-SPARKY: enhanced software for biomolecular NMR spectroscopy. Lee W, Tonelli M, Markley JL ; save_ save_software_2 _Saveframe_category software _Name Xplor-NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRe _Version . loop_ _Vendor _Address _Electronic_address 'Hyojung Ryu, GyuTae Lim, Bong Hyun Sung, Jinhyuk Lee' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' 325 . mM pH 4.5 . pH pressure 1 . atm temperature 37 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 HNCO' '3D HNCACB' '3D CBCA(CO)NH' '2D 1H-13C HSQC' '2D 1H-1H 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 17 1 PHE HA H 4.487 0.00 . 2 17 1 PHE HB2 H 3.158 0.00 . 3 17 1 PHE HB3 H 3.158 0.00 . 4 17 1 PHE HD1 H 7.160 0.00 . 5 17 1 PHE HD2 H 7.160 0.00 . 6 17 1 PHE HE1 H 7.191 0.00 . 7 17 1 PHE HE2 H 7.191 0.00 . 8 17 1 PHE HZ H 7.010 0.00 . 9 17 1 PHE CA C 56.856 0.00 . 10 17 1 PHE CB C 39.590 0.00 . 11 17 1 PHE CD1 C 132.362 0.00 . 12 17 1 PHE CD2 C 132.362 0.00 . 13 17 1 PHE CE1 C 131.484 0.00 . 14 17 1 PHE CE2 C 131.484 0.00 . 15 17 1 PHE CZ C 130.489 0.00 . 16 18 2 ASP H H 8.949 0.00 . 17 18 2 ASP HA H 5.098 0.00 . 18 18 2 ASP HB2 H 2.684 0.00 . 19 18 2 ASP HB3 H 2.609 0.00 . 20 18 2 ASP CA C 53.189 0.00 . 21 18 2 ASP CB C 42.701 0.00 . 22 18 2 ASP N N 121.931 0.00 . 23 19 3 VAL H H 8.472 0.00 . 24 19 3 VAL HA H 5.075 0.00 . 25 19 3 VAL HB H 1.874 0.00 . 26 19 3 VAL HG1 H 0.773 0.00 . 27 19 3 VAL HG2 H 0.767 0.00 . 28 19 3 VAL CA C 60.666 0.00 . 29 19 3 VAL CB C 34.095 0.00 . 30 19 3 VAL CG1 C 20.943 0.00 . 31 19 3 VAL CG2 C 22.138 0.00 . 32 19 3 VAL N N 119.426 0.00 . 33 20 4 VAL H H 9.009 0.00 . 34 20 4 VAL HA H 4.701 0.00 . 35 20 4 VAL HB H 2.112 0.00 . 36 20 4 VAL HG1 H 0.948 0.00 . 37 20 4 VAL HG2 H 0.890 0.00 . 38 20 4 VAL CB C 35.458 0.00 . 39 20 4 VAL CG1 C 21.212 0.00 . 40 20 4 VAL CG2 C 20.154 0.00 . 41 20 4 VAL N N 120.451 0.00 . 42 21 5 SER H H 8.794 0.00 . 43 21 5 SER HA H 4.417 0.00 . 44 21 5 SER HB2 H 4.087 0.00 . 45 21 5 SER HB3 H 3.896 0.00 . 46 21 5 SER CA C 58.457 0.00 . 47 21 5 SER CB C 64.238 0.00 . 48 21 5 SER N N 116.352 0.00 . 49 22 6 CYS H H 8.486 0.00 . 50 22 6 CYS HA H 4.785 0.00 . 51 22 6 CYS HB2 H 3.185 0.00 . 52 22 6 CYS HB3 H 2.818 0.00 . 53 22 6 CYS CA C 54.972 0.00 . 54 22 6 CYS CB C 44.578 0.00 . 55 22 6 CYS N N 122.032 0.00 . 56 23 7 ASN H H 8.893 0.00 . 57 23 7 ASN HA H 4.160 0.00 . 58 23 7 ASN HB2 H 2.952 0.00 . 59 23 7 ASN HB3 H 2.680 0.00 . 60 23 7 ASN HD21 H 7.488 0.00 . 61 23 7 ASN HD22 H 6.772 0.00 . 62 23 7 ASN CA C 54.072 0.00 . 63 23 7 ASN CB C 36.928 0.00 . 64 23 7 ASN N N 116.464 0.00 . 65 23 7 ASN ND2 N 112.998 0.01 . 66 24 8 LYS H H 7.463 0.00 . 67 24 8 LYS HA H 4.397 0.00 . 68 24 8 LYS HB2 H 1.601 0.00 . 69 24 8 LYS HB3 H 1.431 0.00 . 70 24 8 LYS HG2 H 1.694 0.00 . 71 24 8 LYS HG3 H 1.547 0.00 . 72 24 8 LYS HD2 H 1.767 0.00 . 73 24 8 LYS HD3 H 1.767 0.00 . 74 24 8 LYS HE2 H 3.068 0.00 . 75 24 8 LYS HE3 H 3.068 0.00 . 76 24 8 LYS CA C 56.079 0.00 . 77 24 8 LYS CB C 36.712 0.00 . 78 24 8 LYS CG C 24.846 0.00 . 79 24 8 LYS CD C 29.202 0.00 . 80 24 8 LYS CE C 42.565 0.00 . 81 24 8 LYS N N 116.186 0.00 . 82 25 9 ASN H H 8.677 0.00 . 83 25 9 ASN HA H 4.973 0.00 . 84 25 9 ASN HB2 H 2.973 0.00 . 85 25 9 ASN HB3 H 2.740 0.00 . 86 25 9 ASN HD21 H 7.578 0.00 . 87 25 9 ASN HD22 H 7.034 0.00 . 88 25 9 ASN CA C 52.882 0.00 . 89 25 9 ASN CB C 39.413 0.01 . 90 25 9 ASN N N 124.244 0.00 . 91 25 9 ASN ND2 N 113.356 0.01 . 92 26 10 CYS H H 7.742 0.00 . 93 26 10 CYS HA H 4.960 0.00 . 94 26 10 CYS HB2 H 3.241 0.00 . 95 26 10 CYS HB3 H 3.138 0.00 . 96 26 10 CYS CA C 54.724 0.00 . 97 26 10 CYS CB C 49.305 0.00 . 98 26 10 CYS N N 113.054 0.00 . 99 27 11 THR H H 8.668 0.00 . 100 27 11 THR HA H 4.801 0.00 . 101 27 11 THR HB H 4.104 0.00 . 102 27 11 THR HG2 H 1.249 0.00 . 103 27 11 THR CA C 61.155 0.00 . 104 27 11 THR CB C 71.056 0.00 . 105 27 11 THR CG2 C 21.567 0.00 . 106 27 11 THR N N 115.437 0.00 . 107 28 12 SER H H 8.665 0.00 . 108 28 12 SER HA H 4.212 0.00 . 109 28 12 SER HB2 H 3.944 0.00 . 110 28 12 SER HB3 H 3.891 0.00 . 111 28 12 SER CA C 59.761 0.00 . 112 28 12 SER CB C 63.496 0.00 . 113 28 12 SER N N 118.302 0.00 . 114 29 13 GLY H H 8.656 0.00 . 115 29 13 GLY HA2 H 4.222 0.00 . 116 29 13 GLY HA3 H 3.899 0.00 . 117 29 13 GLY CA C 45.559 0.00 . 118 29 13 GLY N N 112.726 0.00 . 119 30 14 GLN H H 7.814 0.00 . 120 30 14 GLN HA H 4.473 0.00 . 121 30 14 GLN HB2 H 2.167 0.00 . 122 30 14 GLN HB3 H 1.990 0.00 . 123 30 14 GLN HG2 H 2.316 0.00 . 124 30 14 GLN HG3 H 2.262 0.00 . 125 30 14 GLN HE21 H 7.481 0.00 . 126 30 14 GLN HE22 H 6.812 0.00 . 127 30 14 GLN CA C 55.448 0.00 . 128 30 14 GLN CB C 29.604 0.00 . 129 30 14 GLN CG C 33.844 0.00 . 130 30 14 GLN N N 118.804 0.00 . 131 30 14 GLN NE2 N 112.207 0.00 . 132 31 15 ASN H H 8.684 0.00 . 133 31 15 ASN HA H 4.802 0.00 . 134 31 15 ASN HB2 H 3.003 0.00 . 135 31 15 ASN HB3 H 2.781 0.00 . 136 31 15 ASN HD21 H 7.600 0.00 . 137 31 15 ASN HD22 H 6.831 0.00 . 138 31 15 ASN CA C 53.823 0.00 . 139 31 15 ASN CB C 37.909 0.00 . 140 31 15 ASN N N 119.691 0.00 . 141 31 15 ASN ND2 N 112.353 0.01 . 142 32 16 GLU H H 8.448 0.00 . 143 32 16 GLU HA H 4.411 0.00 . 144 32 16 GLU HB2 H 2.164 0.01 . 145 32 16 GLU HB3 H 1.939 0.00 . 146 32 16 GLU HG2 H 2.274 0.00 . 147 32 16 GLU HG3 H 2.274 0.00 . 148 32 16 GLU CA C 56.548 0.00 . 149 32 16 GLU CB C 31.111 0.00 . 150 32 16 GLU CG C 36.078 0.00 . 151 32 16 GLU N N 118.934 0.00 . 152 33 17 CYS H H 8.318 0.00 . 153 33 17 CYS HA H 5.014 0.00 . 154 33 17 CYS HB2 H 2.772 0.00 . 155 33 17 CYS HB3 H 2.722 0.00 . 156 33 17 CYS CA C 52.843 0.00 . 157 33 17 CYS CB C 37.341 0.01 . 158 33 17 CYS N N 116.971 0.00 . 159 34 18 PRO HA H 4.473 0.00 . 160 34 18 PRO HB2 H 2.455 0.01 . 161 34 18 PRO HB3 H 2.022 0.00 . 162 34 18 PRO HG2 H 2.136 0.00 . 163 34 18 PRO HG3 H 2.026 0.00 . 164 34 18 PRO HD2 H 3.832 0.00 . 165 34 18 PRO HD3 H 3.174 0.00 . 166 34 18 PRO CA C 62.306 0.00 . 167 34 18 PRO CB C 32.103 0.00 . 168 34 18 PRO CG C 27.915 0.00 . 169 34 18 PRO CD C 50.520 0.01 . 170 35 19 GLU H H 8.408 0.00 . 171 35 19 GLU HA H 4.029 0.00 . 172 35 19 GLU HB2 H 2.050 0.00 . 173 35 19 GLU HB3 H 1.971 0.00 . 174 35 19 GLU HG2 H 2.368 0.00 . 175 35 19 GLU HG3 H 2.368 0.00 . 176 35 19 GLU CA C 58.150 0.00 . 177 35 19 GLU CB C 29.120 0.00 . 178 35 19 GLU CG C 35.050 0.00 . 179 35 19 GLU N N 120.673 0.00 . 180 36 20 GLY H H 8.794 0.00 . 181 36 20 GLY HA2 H 4.297 0.00 . 182 36 20 GLY HA3 H 3.728 0.00 . 183 36 20 GLY CA C 45.226 0.01 . 184 36 20 GLY N N 112.784 0.00 . 185 37 21 CYS H H 8.163 0.00 . 186 37 21 CYS HA H 5.471 0.00 . 187 37 21 CYS HB2 H 3.682 0.00 . 188 37 21 CYS HB3 H 2.603 0.00 . 189 37 21 CYS CA C 56.018 0.00 . 190 37 21 CYS CB C 48.877 0.00 . 191 37 21 CYS N N 116.604 0.00 . 192 38 22 PHE H H 9.518 0.00 . 193 38 22 PHE HA H 5.134 0.00 . 194 38 22 PHE HB2 H 3.031 0.00 . 195 38 22 PHE HB3 H 2.942 0.00 . 196 38 22 PHE HD1 H 7.140 0.00 . 197 38 22 PHE HD2 H 7.140 0.00 . 198 38 22 PHE HE1 H 7.136 0.00 . 199 38 22 PHE HE2 H 7.136 0.00 . 200 38 22 PHE HZ H 6.933 0.02 . 201 38 22 PHE CA C 54.928 0.00 . 202 38 22 PHE CB C 42.189 0.00 . 203 38 22 PHE CD1 C 133.371 0.00 . 204 38 22 PHE CD2 C 133.371 0.00 . 205 38 22 PHE CE1 C 130.345 0.00 . 206 38 22 PHE CE2 C 130.345 0.00 . 207 38 22 PHE CZ C 128.823 0.00 . 208 38 22 PHE N N 119.229 0.00 . 209 39 23 CYS H H 9.188 0.00 . 210 39 23 CYS HA H 4.711 0.00 . 211 39 23 CYS HB2 H 3.058 0.01 . 212 39 23 CYS HB3 H 3.007 0.00 . 213 39 23 CYS CA C 55.369 0.00 . 214 39 23 CYS CB C 40.803 0.00 . 215 39 23 CYS N N 121.245 0.00 . 216 40 24 GLY H H 9.307 0.00 . 217 40 24 GLY HA2 H 4.584 0.00 . 218 40 24 GLY HA3 H 3.516 0.00 . 219 40 24 GLY CA C 45.831 0.01 . 220 40 24 GLY N N 118.839 0.00 . 221 41 25 LEU HA H 4.444 0.00 . 222 41 25 LEU HB2 H 1.654 0.00 . 223 41 25 LEU HB3 H 1.584 0.00 . 224 41 25 LEU HG H 1.475 0.00 . 225 41 25 LEU HD1 H 0.845 0.00 . 226 41 25 LEU HD2 H 0.615 0.00 . 227 41 25 LEU CA C 54.549 0.00 . 228 41 25 LEU CB C 42.389 0.01 . 229 41 25 LEU CG C 26.839 0.00 . 230 41 25 LEU CD1 C 25.516 0.00 . 231 41 25 LEU CD2 C 23.735 0.00 . 232 42 26 LEU H H 8.427 0.00 . 233 42 26 LEU HA H 4.522 0.00 . 234 42 26 LEU HB2 H 1.679 0.00 . 235 42 26 LEU HB3 H 1.493 0.00 . 236 42 26 LEU HG H 1.626 0.00 . 237 42 26 LEU HD1 H 0.853 0.00 . 238 42 26 LEU HD2 H 0.793 0.00 . 239 42 26 LEU CA C 54.320 0.00 . 240 42 26 LEU CB C 42.986 0.00 . 241 42 26 LEU CG C 27.243 0.00 . 242 42 26 LEU CD1 C 25.126 0.00 . 243 42 26 LEU CD2 C 23.895 0.00 . 244 42 26 LEU N N 122.701 0.00 . 245 43 27 GLY H H 8.611 0.00 . 246 43 27 GLY HA2 H 3.951 0.00 . 247 43 27 GLY HA3 H 3.951 0.00 . 248 43 27 GLY CA C 46.249 0.00 . 249 43 27 GLY N N 111.285 0.00 . 250 44 28 GLN H H 8.748 0.00 . 251 44 28 GLN HA H 4.354 0.00 . 252 44 28 GLN HB2 H 2.298 0.00 . 253 44 28 GLN HB3 H 2.002 0.00 . 254 44 28 GLN HG2 H 2.417 0.00 . 255 44 28 GLN HG3 H 2.417 0.00 . 256 44 28 GLN HE21 H 7.543 0.00 . 257 44 28 GLN HE22 H 6.853 0.00 . 258 44 28 GLN CA C 56.134 0.00 . 259 44 28 GLN CB C 28.617 0.00 . 260 44 28 GLN CG C 34.061 0.00 . 261 44 28 GLN N N 122.587 0.00 . 262 44 28 GLN NE2 N 112.495 0.01 . 263 45 29 ASN H H 8.298 0.00 . 264 45 29 ASN HA H 4.586 0.00 . 265 45 29 ASN HB2 H 3.074 0.00 . 266 45 29 ASN HB3 H 3.020 0.00 . 267 45 29 ASN HD21 H 7.671 0.00 . 268 45 29 ASN HD22 H 7.010 0.00 . 269 45 29 ASN CA C 53.944 0.00 . 270 45 29 ASN CB C 38.773 0.00 . 271 45 29 ASN N N 118.609 0.00 . 272 45 29 ASN ND2 N 112.209 0.00 . 273 46 30 LYS H H 8.325 0.00 . 274 46 30 LYS HA H 4.252 0.00 . 275 46 30 LYS HB2 H 2.066 0.00 . 276 46 30 LYS HB3 H 1.867 0.00 . 277 46 30 LYS HG2 H 1.543 0.00 . 278 46 30 LYS HG3 H 1.454 0.00 . 279 46 30 LYS HD2 H 1.688 0.01 . 280 46 30 LYS HD3 H 1.673 0.00 . 281 46 30 LYS HE2 H 3.038 0.00 . 282 46 30 LYS HE3 H 3.038 0.00 . 283 46 30 LYS CA C 56.652 0.00 . 284 46 30 LYS CB C 32.416 0.01 . 285 46 30 LYS CG C 25.215 0.00 . 286 46 30 LYS CD C 28.898 0.00 . 287 46 30 LYS CE C 42.400 0.00 . 288 46 30 LYS N N 117.338 0.00 . 289 47 31 LYS H H 7.700 0.00 . 290 47 31 LYS HA H 4.685 0.01 . 291 47 31 LYS HB2 H 1.886 0.00 . 292 47 31 LYS HB3 H 1.767 0.00 . 293 47 31 LYS HG2 H 1.447 0.00 . 294 47 31 LYS HG3 H 1.401 0.00 . 295 47 31 LYS HD2 H 1.666 0.00 . 296 47 31 LYS HD3 H 1.666 0.00 . 297 47 31 LYS HE2 H 2.969 0.00 . 298 47 31 LYS HE3 H 2.969 0.00 . 299 47 31 LYS CB C 33.871 0.00 . 300 47 31 LYS CG C 24.874 0.00 . 301 47 31 LYS CD C 29.145 0.00 . 302 47 31 LYS CE C 42.198 0.00 . 303 47 31 LYS N N 118.625 0.00 . 304 48 32 GLY H H 8.605 0.00 . 305 48 32 GLY HA2 H 4.375 0.00 . 306 48 32 GLY HA3 H 3.740 0.00 . 307 48 32 GLY CA C 45.411 0.00 . 308 48 32 GLY N N 111.055 0.00 . 309 49 33 HIS H H 8.294 0.00 . 310 49 33 HIS HA H 5.017 0.00 . 311 49 33 HIS HB2 H 3.032 0.00 . 312 49 33 HIS HB3 H 2.773 0.00 . 313 49 33 HIS HD2 H 7.021 0.00 . 314 49 33 HIS HE1 H 8.444 0.00 . 315 49 33 HIS CA C 54.053 0.00 . 316 49 33 HIS CB C 31.488 0.01 . 317 49 33 HIS CD2 C 121.707 0.00 . 318 49 33 HIS CE1 C 136.810 0.00 . 319 49 33 HIS N N 118.274 0.00 . 320 50 34 CYS H H 8.321 0.00 . 321 50 34 CYS HA H 5.361 0.00 . 322 50 34 CYS HB2 H 2.703 0.00 . 323 50 34 CYS HB3 H 2.469 0.00 . 324 50 34 CYS CA C 54.732 0.00 . 325 50 34 CYS CB C 41.422 0.00 . 326 50 34 CYS N N 120.375 0.00 . 327 51 35 TYR H H 9.197 0.00 . 328 51 35 TYR HA H 5.231 0.00 . 329 51 35 TYR HB2 H 2.733 0.00 . 330 51 35 TYR HB3 H 1.820 0.00 . 331 51 35 TYR HD1 H 6.671 0.00 . 332 51 35 TYR HD2 H 6.671 0.00 . 333 51 35 TYR HE1 H 6.591 0.00 . 334 51 35 TYR HE2 H 6.591 0.00 . 335 51 35 TYR CA C 57.290 0.00 . 336 51 35 TYR CB C 43.577 0.01 . 337 51 35 TYR CD1 C 133.026 0.00 . 338 51 35 TYR CD2 C 133.026 0.00 . 339 51 35 TYR CE1 C 117.784 0.00 . 340 51 35 TYR CE2 C 117.784 0.00 . 341 51 35 TYR N N 125.565 0.00 . 342 52 36 LYS H H 9.142 0.00 . 343 52 36 LYS HA H 5.003 0.00 . 344 52 36 LYS HB2 H 1.839 0.00 . 345 52 36 LYS HB3 H 1.839 0.00 . 346 52 36 LYS HG2 H 1.322 0.00 . 347 52 36 LYS HG3 H 1.322 0.00 . 348 52 36 LYS HD2 H 1.590 0.00 . 349 52 36 LYS HD3 H 1.590 0.00 . 350 52 36 LYS HE2 H 2.841 0.00 . 351 52 36 LYS HE3 H 2.841 0.00 . 352 52 36 LYS CA C 54.716 0.00 . 353 52 36 LYS CB C 36.252 0.00 . 354 52 36 LYS CG C 24.464 0.00 . 355 52 36 LYS CD C 29.618 0.00 . 356 52 36 LYS CE C 42.311 0.00 . 357 52 36 LYS N N 117.823 0.00 . 358 53 37 ILE H H 8.717 0.00 . 359 53 37 ILE HA H 4.706 0.00 . 360 53 37 ILE HB H 1.714 0.00 . 361 53 37 ILE HG12 H 1.666 0.00 . 362 53 37 ILE HG13 H 1.031 0.00 . 363 53 37 ILE HG2 H 0.677 0.00 . 364 53 37 ILE HD1 H 0.529 0.00 . 365 53 37 ILE CB C 38.971 0.00 . 366 53 37 ILE CG1 C 28.591 0.00 . 367 53 37 ILE CG2 C 17.772 0.00 . 368 53 37 ILE CD1 C 13.036 0.00 . 369 53 37 ILE N N 122.850 0.00 . 370 54 38 ILE H H 8.715 0.00 . 371 54 38 ILE HA H 4.535 0.00 . 372 54 38 ILE HB H 1.948 0.00 . 373 54 38 ILE HG12 H 1.442 0.00 . 374 54 38 ILE HG13 H 1.120 0.00 . 375 54 38 ILE HG2 H 0.944 0.00 . 376 54 38 ILE HD1 H 0.845 0.00 . 377 54 38 ILE CA C 60.026 0.00 . 378 54 38 ILE CB C 39.816 0.00 . 379 54 38 ILE CG1 C 26.835 0.00 . 380 54 38 ILE CG2 C 17.777 0.00 . 381 54 38 ILE CD1 C 12.933 0.00 . 382 54 38 ILE N N 125.416 0.00 . 383 55 39 GLY H H 8.441 0.00 . 384 55 39 GLY HA2 H 4.149 0.00 . 385 55 39 GLY HA3 H 3.959 0.00 . 386 55 39 GLY CA C 45.261 0.00 . 387 55 39 GLY N N 112.300 0.00 . 388 56 40 ASN H H 8.002 0.00 . 389 56 40 ASN HA H 4.562 0.00 . 390 56 40 ASN HB2 H 2.721 0.00 . 391 56 40 ASN HB3 H 2.668 0.00 . 392 56 40 ASN HD21 H 7.439 0.00 . 393 56 40 ASN HD22 H 6.741 0.00 . 394 56 40 ASN CA C 54.581 0.00 . 395 56 40 ASN CB C 40.549 0.00 . 396 56 40 ASN N N 123.385 0.00 . 397 56 40 ASN ND2 N 112.136 0.01 . stop_ save_