data_10136 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the first SH3 domain of human intersectin2 (KIAA1256) ; _BMRB_accession_number 10136 _BMRB_flat_file_name bmr10136.str _Entry_type new _Submission_date 2007-05-14 _Accession_date 2007-05-15 _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 Kobayashi N. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Tochio N. . . 5 Inoue M. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 512 "13C chemical shifts" 392 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-25 update BMRB 'update entity name' 2008-09-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the first SH3 domain of human intersectin2 (KIAA1256)' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kobayashi N. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Tochio N. . . 5 Inoue M. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Intersectin 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Intersectin 2' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Intersectin 2' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GSSGSSGYRALYPFEARNHD EMSFNSGDIIQVDEKTVGEP GWLYGSFQGNFGWFPCNYVE KMPSSENEKAVSPKKALLPP TVSLSATSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 TYR 9 ARG 10 ALA 11 LEU 12 TYR 13 PRO 14 PHE 15 GLU 16 ALA 17 ARG 18 ASN 19 HIS 20 ASP 21 GLU 22 MET 23 SER 24 PHE 25 ASN 26 SER 27 GLY 28 ASP 29 ILE 30 ILE 31 GLN 32 VAL 33 ASP 34 GLU 35 LYS 36 THR 37 VAL 38 GLY 39 GLU 40 PRO 41 GLY 42 TRP 43 LEU 44 TYR 45 GLY 46 SER 47 PHE 48 GLN 49 GLY 50 ASN 51 PHE 52 GLY 53 TRP 54 PHE 55 PRO 56 CYS 57 ASN 58 TYR 59 VAL 60 GLU 61 LYS 62 MET 63 PRO 64 SER 65 SER 66 GLU 67 ASN 68 GLU 69 LYS 70 ALA 71 VAL 72 SER 73 PRO 74 LYS 75 LYS 76 ALA 77 LEU 78 LEU 79 PRO 80 PRO 81 THR 82 VAL 83 SER 84 LEU 85 SER 86 ALA 87 THR 88 SER 89 GLY 90 PRO 91 SER 92 SER 93 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 1UFF "Solution Structure Of The First Sh3 Domain Of Human Intersectin2 (Kiaa1256)" 100.00 93 100.00 100.00 4.28e-60 stop_ 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 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P021015-27 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.54 mM '[U-13C; U-15N]' phosphate 20 mM . NaCl 100 mM . d10-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20020425 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B. A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.816 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 1.0.7 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 6.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Intersectin 2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER HA H 4.593 0.030 1 2 2 2 SER HB2 H 3.914 0.030 1 3 2 2 SER HB3 H 3.914 0.030 1 4 2 2 SER C C 174.376 0.300 1 5 2 2 SER CA C 57.995 0.300 1 6 2 2 SER CB C 63.538 0.300 1 7 3 3 SER H H 8.623 0.030 1 8 3 3 SER HA H 4.530 0.030 1 9 3 3 SER HB2 H 3.939 0.030 1 10 3 3 SER HB3 H 3.939 0.030 1 11 3 3 SER C C 174.634 0.300 1 12 3 3 SER CA C 58.237 0.300 1 13 3 3 SER CB C 63.455 0.300 1 14 3 3 SER N N 118.439 0.300 1 15 4 4 GLY H H 8.531 0.030 1 16 4 4 GLY HA2 H 4.052 0.030 1 17 4 4 GLY HA3 H 4.052 0.030 1 18 4 4 GLY C C 173.576 0.300 1 19 4 4 GLY CA C 45.081 0.300 1 20 4 4 GLY N N 111.423 0.300 1 21 5 5 SER H H 8.190 0.030 1 22 5 5 SER HA H 4.919 0.030 1 23 5 5 SER HB2 H 3.838 0.030 1 24 5 5 SER HB3 H 3.838 0.030 1 25 5 5 SER C C 173.810 0.300 1 26 5 5 SER CA C 57.704 0.300 1 27 5 5 SER CB C 64.271 0.300 1 28 5 5 SER N N 116.113 0.300 1 29 6 6 SER H H 8.814 0.030 1 30 6 6 SER HA H 4.806 0.030 1 31 6 6 SER HB2 H 3.939 0.030 1 32 6 6 SER HB3 H 3.939 0.030 1 33 6 6 SER C C 173.638 0.300 1 34 6 6 SER CA C 57.597 0.300 1 35 6 6 SER CB C 65.102 0.300 1 36 6 6 SER N N 118.141 0.300 1 37 7 7 GLY H H 8.569 0.030 1 38 7 7 GLY HA2 H 3.650 0.030 2 39 7 7 GLY HA3 H 4.505 0.030 2 40 7 7 GLY C C 173.358 0.300 1 41 7 7 GLY CA C 45.720 0.300 1 42 7 7 GLY N N 111.716 0.300 1 43 8 8 TYR H H 9.335 0.030 1 44 8 8 TYR HA H 4.932 0.030 1 45 8 8 TYR HB2 H 2.317 0.030 2 46 8 8 TYR HB3 H 2.682 0.030 2 47 8 8 TYR HD1 H 6.889 0.030 1 48 8 8 TYR HD2 H 6.889 0.030 1 49 8 8 TYR HE1 H 6.715 0.030 1 50 8 8 TYR HE2 H 6.715 0.030 1 51 8 8 TYR C C 172.715 0.300 1 52 8 8 TYR CA C 56.195 0.300 1 53 8 8 TYR CB C 40.829 0.300 1 54 8 8 TYR CD1 C 132.883 0.300 1 55 8 8 TYR CD2 C 132.883 0.300 1 56 8 8 TYR CE1 C 116.907 0.300 1 57 8 8 TYR CE2 C 116.907 0.300 1 58 8 8 TYR N N 125.894 0.300 1 59 9 9 ARG H H 9.085 0.030 1 60 9 9 ARG HA H 4.844 0.030 1 61 9 9 ARG HB2 H 1.614 0.030 2 62 9 9 ARG HB3 H 1.741 0.030 2 63 9 9 ARG HG2 H 1.319 0.030 1 64 9 9 ARG HG3 H 1.319 0.030 1 65 9 9 ARG HD2 H 3.100 0.030 1 66 9 9 ARG HD3 H 3.100 0.030 1 67 9 9 ARG HE H 7.272 0.030 1 68 9 9 ARG C C 175.570 0.300 1 69 9 9 ARG CA C 53.479 0.300 1 70 9 9 ARG CB C 32.642 0.300 1 71 9 9 ARG CG C 26.369 0.300 1 72 9 9 ARG CD C 43.114 0.300 1 73 9 9 ARG N N 121.759 0.300 1 74 9 9 ARG NE N 83.956 0.300 1 75 10 10 ALA H H 8.883 0.030 1 76 10 10 ALA HA H 4.429 0.030 1 77 10 10 ALA HB H 1.223 0.030 1 78 10 10 ALA C C 178.399 0.300 1 79 10 10 ALA CA C 52.147 0.300 1 80 10 10 ALA CB C 20.090 0.300 1 81 10 10 ALA N N 127.938 0.300 1 82 11 11 LEU H H 9.432 0.030 1 83 11 11 LEU HA H 3.964 0.030 1 84 11 11 LEU HB2 H 0.570 0.030 2 85 11 11 LEU HB3 H 0.947 0.030 2 86 11 11 LEU HG H 1.262 0.030 1 87 11 11 LEU HD1 H 0.587 0.030 1 88 11 11 LEU HD2 H 0.657 0.030 1 89 11 11 LEU C C 175.656 0.300 1 90 11 11 LEU CA C 55.183 0.300 1 91 11 11 LEU CB C 43.199 0.300 1 92 11 11 LEU CG C 26.452 0.300 1 93 11 11 LEU CD1 C 21.786 0.300 2 94 11 11 LEU CD2 C 24.952 0.300 2 95 11 11 LEU N N 126.971 0.300 1 96 12 12 TYR H H 7.367 0.030 1 97 12 12 TYR HA H 4.991 0.030 1 98 12 12 TYR HB2 H 2.363 0.030 2 99 12 12 TYR HB3 H 3.271 0.030 2 100 12 12 TYR HD1 H 6.769 0.030 1 101 12 12 TYR HD2 H 6.769 0.030 1 102 12 12 TYR HE1 H 6.682 0.030 1 103 12 12 TYR HE2 H 6.682 0.030 1 104 12 12 TYR C C 171.252 0.300 1 105 12 12 TYR CA C 52.865 0.300 1 106 12 12 TYR CB C 40.123 0.300 1 107 12 12 TYR CD1 C 133.445 0.300 1 108 12 12 TYR CD2 C 133.445 0.300 1 109 12 12 TYR CE1 C 117.469 0.300 1 110 12 12 TYR CE2 C 117.469 0.300 1 111 12 12 TYR N N 116.328 0.300 1 112 13 13 PRO HA H 4.618 0.030 1 113 13 13 PRO HB2 H 2.028 0.030 2 114 13 13 PRO HB3 H 2.556 0.030 2 115 13 13 PRO HG2 H 2.211 0.030 1 116 13 13 PRO HG3 H 2.211 0.030 1 117 13 13 PRO HD2 H 3.865 0.030 1 118 13 13 PRO HD3 H 3.865 0.030 1 119 13 13 PRO C C 175.311 0.300 1 120 13 13 PRO CA C 61.898 0.300 1 121 13 13 PRO CB C 31.903 0.300 1 122 13 13 PRO CG C 26.952 0.300 1 123 13 13 PRO CD C 49.529 0.300 1 124 14 14 PHE H H 7.973 0.030 1 125 14 14 PHE HA H 4.580 0.030 1 126 14 14 PHE HB2 H 1.123 0.030 2 127 14 14 PHE HB3 H 2.292 0.030 2 128 14 14 PHE HD1 H 6.901 0.030 1 129 14 14 PHE HD2 H 6.901 0.030 1 130 14 14 PHE HE1 H 7.289 0.030 1 131 14 14 PHE HE2 H 7.289 0.030 1 132 14 14 PHE HZ H 7.482 0.030 1 133 14 14 PHE C C 172.851 0.300 1 134 14 14 PHE CA C 56.585 0.300 1 135 14 14 PHE CB C 42.533 0.300 1 136 14 14 PHE CD1 C 131.758 0.300 1 137 14 14 PHE CD2 C 131.758 0.300 1 138 14 14 PHE CE1 C 130.633 0.300 1 139 14 14 PHE CE2 C 130.633 0.300 1 140 14 14 PHE CZ C 129.058 0.300 1 141 14 14 PHE N N 121.460 0.300 1 142 15 15 GLU H H 7.259 0.030 1 143 15 15 GLU HA H 4.253 0.030 1 144 15 15 GLU HB2 H 1.601 0.030 1 145 15 15 GLU HB3 H 1.601 0.030 1 146 15 15 GLU HG2 H 2.004 0.030 1 147 15 15 GLU HG3 H 2.004 0.030 1 148 15 15 GLU C C 172.973 0.300 1 149 15 15 GLU CA C 52.964 0.300 1 150 15 15 GLU CB C 30.356 0.300 1 151 15 15 GLU CG C 35.366 0.300 1 152 15 15 GLU N N 127.953 0.300 1 153 16 16 ALA H H 8.229 0.030 1 154 16 16 ALA HA H 3.903 0.030 1 155 16 16 ALA HB H 1.260 0.030 1 156 16 16 ALA C C 178.648 0.300 1 157 16 16 ALA CA C 52.328 0.300 1 158 16 16 ALA CB C 19.966 0.300 1 159 16 16 ALA N N 127.294 0.300 1 160 17 17 ARG H H 9.191 0.030 1 161 17 17 ARG HA H 4.316 0.030 1 162 17 17 ARG HB2 H 1.917 0.030 1 163 17 17 ARG HB3 H 1.917 0.030 1 164 17 17 ARG HG2 H 1.742 0.030 1 165 17 17 ARG HG3 H 1.742 0.030 1 166 17 17 ARG HD2 H 3.258 0.030 2 167 17 17 ARG HD3 H 3.370 0.030 2 168 17 17 ARG C C 175.619 0.300 1 169 17 17 ARG CA C 56.141 0.300 1 170 17 17 ARG CB C 30.189 0.300 1 171 17 17 ARG CG C 26.564 0.300 1 172 17 17 ARG CD C 42.447 0.300 1 173 17 17 ARG N N 121.223 0.300 1 174 18 18 ASN H H 7.547 0.030 1 175 18 18 ASN HA H 4.763 0.030 1 176 18 18 ASN HB2 H 2.777 0.030 2 177 18 18 ASN HB3 H 2.903 0.030 2 178 18 18 ASN HD21 H 6.738 0.030 2 179 18 18 ASN HD22 H 7.587 0.030 2 180 18 18 ASN C C 175.656 0.300 1 181 18 18 ASN CA C 51.480 0.300 1 182 18 18 ASN CB C 40.290 0.300 1 183 18 18 ASN N N 113.786 0.300 1 184 18 18 ASN ND2 N 115.205 0.300 1 185 19 19 HIS HA H 4.577 0.030 1 186 19 19 HIS HB2 H 3.356 0.030 1 187 19 19 HIS HB3 H 3.356 0.030 1 188 19 19 HIS HD2 H 7.351 0.030 1 189 19 19 HIS HE1 H 8.463 0.030 1 190 19 19 HIS CA C 57.552 0.300 1 191 19 19 HIS CB C 28.458 0.300 1 192 19 19 HIS CD2 C 119.656 0.300 1 193 19 19 HIS CE1 C 136.570 0.300 1 194 20 20 ASP H H 8.624 0.030 1 195 20 20 ASP HA H 4.957 0.030 1 196 20 20 ASP HB2 H 2.946 0.030 1 197 20 20 ASP HB3 H 2.946 0.030 1 198 20 20 ASP C C 175.557 0.300 1 199 20 20 ASP CA C 54.517 0.300 1 200 20 20 ASP CB C 40.538 0.300 1 201 20 20 ASP N N 118.338 0.300 1 202 21 21 GLU H H 7.551 0.030 1 203 21 21 GLU HA H 5.548 0.030 1 204 21 21 GLU HB2 H 2.250 0.030 2 205 21 21 GLU HB3 H 2.570 0.030 2 206 21 21 GLU HG2 H 2.576 0.030 2 207 21 21 GLU HG3 H 2.628 0.030 2 208 21 21 GLU C C 174.770 0.300 1 209 21 21 GLU CA C 54.722 0.300 1 210 21 21 GLU CB C 32.864 0.300 1 211 21 21 GLU CG C 36.033 0.300 1 212 21 21 GLU N N 119.611 0.300 1 213 22 22 MET H H 8.285 0.030 1 214 22 22 MET HA H 4.806 0.030 1 215 22 22 MET HB2 H 1.626 0.030 2 216 22 22 MET HB3 H 1.953 0.030 2 217 22 22 MET HG2 H 2.394 0.030 2 218 22 22 MET HG3 H 2.522 0.030 2 219 22 22 MET HE H 1.684 0.030 1 220 22 22 MET C C 172.421 0.300 1 221 22 22 MET CA C 54.241 0.300 1 222 22 22 MET CB C 36.258 0.300 1 223 22 22 MET CG C 30.784 0.300 1 224 22 22 MET CE C 17.001 0.300 1 225 22 22 MET N N 121.133 0.300 1 226 23 23 SER H H 7.870 0.030 1 227 23 23 SER HA H 4.806 0.030 1 228 23 23 SER HB2 H 3.687 0.030 2 229 23 23 SER HB3 H 4.027 0.030 2 230 23 23 SER C C 173.208 0.300 1 231 23 23 SER CA C 57.384 0.300 1 232 23 23 SER CB C 64.853 0.300 1 233 23 23 SER N N 117.076 0.300 1 234 24 24 PHE H H 8.281 0.030 1 235 24 24 PHE HA H 4.618 0.030 1 236 24 24 PHE HB2 H 2.870 0.030 1 237 24 24 PHE HB3 H 2.870 0.030 1 238 24 24 PHE HD1 H 6.529 0.030 1 239 24 24 PHE HD2 H 6.529 0.030 1 240 24 24 PHE HE1 H 6.936 0.030 1 241 24 24 PHE HE2 H 6.936 0.030 1 242 24 24 PHE HZ H 6.487 0.030 1 243 24 24 PHE C C 173.650 0.300 1 244 24 24 PHE CA C 56.426 0.300 1 245 24 24 PHE CB C 38.710 0.300 1 246 24 24 PHE CD1 C 131.870 0.300 1 247 24 24 PHE CD2 C 131.870 0.300 1 248 24 24 PHE CE1 C 130.633 0.300 1 249 24 24 PHE CE2 C 130.633 0.300 1 250 24 24 PHE CZ C 127.483 0.300 1 251 24 24 PHE N N 115.158 0.300 1 252 25 25 ASN H H 9.761 0.030 1 253 25 25 ASN HA H 5.083 0.030 1 254 25 25 ASN HB2 H 2.696 0.030 2 255 25 25 ASN HB3 H 2.784 0.030 2 256 25 25 ASN HD21 H 6.925 0.030 2 257 25 25 ASN HD22 H 8.012 0.030 2 258 25 25 ASN C C 174.487 0.300 1 259 25 25 ASN CA C 50.496 0.300 1 260 25 25 ASN CB C 40.954 0.300 1 261 25 25 ASN N N 120.321 0.300 1 262 25 25 ASN ND2 N 114.736 0.300 1 263 26 26 SER H H 8.071 0.030 1 264 26 26 SER HA H 3.392 0.030 1 265 26 26 SER HB2 H 3.574 0.030 1 266 26 26 SER HB3 H 3.574 0.030 1 267 26 26 SER C C 175.016 0.300 1 268 26 26 SER CA C 59.746 0.300 1 269 26 26 SER CB C 62.276 0.300 1 270 26 26 SER N N 113.627 0.300 1 271 27 27 GLY H H 8.899 0.030 1 272 27 27 GLY HA2 H 3.386 0.030 2 273 27 27 GLY HA3 H 4.329 0.030 2 274 27 27 GLY C C 173.652 0.300 1 275 27 27 GLY CA C 44.725 0.300 1 276 27 27 GLY N N 114.312 0.300 1 277 28 28 ASP H H 7.457 0.030 1 278 28 28 ASP HA H 4.442 0.030 1 279 28 28 ASP HB2 H 1.638 0.030 2 280 28 28 ASP HB3 H 2.279 0.030 2 281 28 28 ASP C C 173.995 0.300 1 282 28 28 ASP CA C 55.307 0.300 1 283 28 28 ASP CB C 40.913 0.300 1 284 28 28 ASP N N 122.565 0.300 1 285 29 29 ILE H H 8.038 0.030 1 286 29 29 ILE HA H 4.567 0.030 1 287 29 29 ILE HB H 1.865 0.030 1 288 29 29 ILE HG12 H 1.223 0.030 2 289 29 29 ILE HG13 H 1.590 0.030 2 290 29 29 ILE HG2 H 0.778 0.030 1 291 29 29 ILE HD1 H 0.801 0.030 1 292 29 29 ILE C C 174.499 0.300 1 293 29 29 ILE CA C 59.331 0.300 1 294 29 29 ILE CB C 36.715 0.300 1 295 29 29 ILE CG1 C 26.952 0.300 1 296 29 29 ILE CG2 C 16.705 0.300 1 297 29 29 ILE CD1 C 11.539 0.300 1 298 29 29 ILE N N 120.651 0.300 1 299 30 30 ILE H H 9.049 0.030 1 300 30 30 ILE HA H 4.127 0.030 1 301 30 30 ILE HB H 1.161 0.030 1 302 30 30 ILE HG12 H 0.194 0.030 2 303 30 30 ILE HG13 H 0.299 0.030 2 304 30 30 ILE HG2 H 0.347 0.030 1 305 30 30 ILE HD1 H -0.726 0.030 1 306 30 30 ILE C C 175.410 0.300 1 307 30 30 ILE CA C 59.071 0.300 1 308 30 30 ILE CB C 39.999 0.300 1 309 30 30 ILE CG1 C 27.014 0.300 1 310 30 30 ILE CG2 C 18.537 0.300 1 311 30 30 ILE CD1 C 11.706 0.300 1 312 30 30 ILE N N 129.421 0.300 1 313 31 31 GLN H H 8.317 0.030 1 314 31 31 GLN HA H 4.769 0.030 1 315 31 31 GLN HB2 H 1.986 0.030 2 316 31 31 GLN HB3 H 2.053 0.030 2 317 31 31 GLN HG2 H 2.404 0.030 1 318 31 31 GLN HG3 H 2.404 0.030 1 319 31 31 GLN HE21 H 6.725 0.030 2 320 31 31 GLN HE22 H 7.425 0.030 2 321 31 31 GLN C C 175.558 0.300 1 322 31 31 GLN CA C 53.860 0.300 1 323 31 31 GLN CB C 27.654 0.300 1 324 31 31 GLN CG C 32.700 0.300 1 325 31 31 GLN N N 124.265 0.300 1 326 31 31 GLN NE2 N 111.767 0.300 1 327 32 32 VAL H H 9.046 0.030 1 328 32 32 VAL HA H 4.316 0.030 1 329 32 32 VAL HB H 2.028 0.030 1 330 32 32 VAL HG1 H 0.457 0.030 1 331 32 32 VAL HG2 H 0.700 0.030 1 332 32 32 VAL C C 175.003 0.300 1 333 32 32 VAL CA C 62.196 0.300 1 334 32 32 VAL CB C 34.014 0.300 1 335 32 32 VAL CG1 C 23.203 0.300 2 336 32 32 VAL CG2 C 20.703 0.300 2 337 32 32 VAL N N 128.793 0.300 1 338 33 33 ASP H H 8.760 0.030 1 339 33 33 ASP HA H 5.007 0.030 1 340 33 33 ASP HB2 H 2.682 0.030 2 341 33 33 ASP HB3 H 2.996 0.030 2 342 33 33 ASP C C 176.738 0.300 1 343 33 33 ASP CA C 52.183 0.300 1 344 33 33 ASP CB C 40.538 0.300 1 345 33 33 ASP N N 127.208 0.300 1 346 34 34 GLU H H 8.932 0.030 1 347 34 34 GLU HA H 4.052 0.030 1 348 34 34 GLU HB2 H 2.064 0.030 2 349 34 34 GLU HB3 H 2.196 0.030 2 350 34 34 GLU HG2 H 2.315 0.030 2 351 34 34 GLU HG3 H 2.497 0.030 2 352 34 34 GLU C C 177.301 0.300 1 353 34 34 GLU CA C 58.006 0.300 1 354 34 34 GLU CB C 29.192 0.300 1 355 34 34 GLU CG C 36.782 0.300 1 356 34 34 GLU N N 125.509 0.300 1 357 35 35 LYS H H 8.246 0.030 1 358 35 35 LYS HA H 4.266 0.030 1 359 35 35 LYS HB2 H 1.965 0.030 1 360 35 35 LYS HB3 H 1.965 0.030 1 361 35 35 LYS HG2 H 1.455 0.030 2 362 35 35 LYS HG3 H 1.511 0.030 2 363 35 35 LYS HD2 H 1.701 0.030 1 364 35 35 LYS HD3 H 1.701 0.030 1 365 35 35 LYS HE2 H 3.030 0.030 1 366 35 35 LYS HE3 H 3.030 0.030 1 367 35 35 LYS C C 176.726 0.300 1 368 35 35 LYS CA C 56.231 0.300 1 369 35 35 LYS CB C 31.603 0.300 1 370 35 35 LYS CG C 24.536 0.300 1 371 35 35 LYS CD C 28.285 0.300 1 372 35 35 LYS CE C 41.614 0.300 1 373 35 35 LYS N N 116.515 0.300 1 374 36 36 THR H H 7.288 0.030 1 375 36 36 THR HA H 4.178 0.030 1 376 36 36 THR HB H 3.939 0.030 1 377 36 36 THR HG2 H 0.786 0.030 1 378 36 36 THR C C 172.457 0.300 1 379 36 36 THR CA C 63.279 0.300 1 380 36 36 THR CB C 68.303 0.300 1 381 36 36 THR CG2 C 21.287 0.300 1 382 36 36 THR N N 118.963 0.300 1 383 37 37 VAL H H 8.392 0.030 1 384 37 37 VAL HA H 4.316 0.030 1 385 37 37 VAL HB H 2.028 0.030 1 386 37 37 VAL HG1 H 0.950 0.030 1 387 37 37 VAL HG2 H 0.997 0.030 1 388 37 37 VAL C C 175.754 0.300 1 389 37 37 VAL CA C 61.627 0.300 1 390 37 37 VAL CB C 33.307 0.300 1 391 37 37 VAL CG1 C 20.120 0.300 2 392 37 37 VAL CG2 C 20.870 0.300 2 393 37 37 VAL N N 127.151 0.300 1 394 38 38 GLY H H 8.919 0.030 1 395 38 38 GLY HA2 H 3.159 0.030 2 396 38 38 GLY HA3 H 4.153 0.030 2 397 38 38 GLY C C 172.888 0.300 1 398 38 38 GLY CA C 44.801 0.300 1 399 38 38 GLY N N 117.462 0.300 1 400 39 39 GLU H H 8.079 0.030 1 401 39 39 GLU HA H 4.310 0.030 1 402 39 39 GLU HB2 H 1.350 0.030 2 403 39 39 GLU HB3 H 1.697 0.030 2 404 39 39 GLU HG2 H 1.862 0.030 2 405 39 39 GLU HG3 H 2.009 0.030 2 406 39 39 GLU C C 174.352 0.300 1 407 39 39 GLU CA C 53.903 0.300 1 408 39 39 GLU CB C 28.639 0.300 1 409 39 39 GLU CG C 34.777 0.300 1 410 39 39 GLU N N 128.715 0.300 1 411 40 40 PRO HA H 4.466 0.030 1 412 40 40 PRO HB2 H 1.953 0.030 2 413 40 40 PRO HB3 H 2.330 0.030 2 414 40 40 PRO HG2 H 2.049 0.030 2 415 40 40 PRO HG3 H 2.165 0.030 2 416 40 40 PRO HD2 H 3.653 0.030 2 417 40 40 PRO HD3 H 3.869 0.030 2 418 40 40 PRO C C 177.821 0.300 1 419 40 40 PRO CA C 63.691 0.300 1 420 40 40 PRO CB C 31.072 0.300 1 421 40 40 PRO CG C 27.452 0.300 1 422 40 40 PRO CD C 50.195 0.300 1 423 41 41 GLY H H 9.023 0.030 1 424 41 41 GLY HA2 H 3.826 0.030 2 425 41 41 GLY HA3 H 4.329 0.030 2 426 41 41 GLY C C 174.413 0.300 1 427 41 41 GLY CA C 44.886 0.300 1 428 41 41 GLY N N 111.147 0.300 1 429 42 42 TRP H H 8.026 0.030 1 430 42 42 TRP HA H 4.982 0.030 1 431 42 42 TRP HB2 H 3.084 0.030 2 432 42 42 TRP HB3 H 3.285 0.030 2 433 42 42 TRP HD1 H 7.034 0.030 1 434 42 42 TRP HE1 H 10.080 0.030 1 435 42 42 TRP HE3 H 7.473 0.030 1 436 42 42 TRP HZ2 H 7.445 0.030 1 437 42 42 TRP HZ3 H 6.897 0.030 1 438 42 42 TRP HH2 H 7.256 0.030 1 439 42 42 TRP C C 174.705 0.300 1 440 42 42 TRP CA C 56.603 0.300 1 441 42 42 TRP CB C 31.146 0.300 1 442 42 42 TRP CD1 C 127.145 0.300 1 443 42 42 TRP CE3 C 119.382 0.300 1 444 42 42 TRP CZ2 C 114.094 0.300 1 445 42 42 TRP CZ3 C 120.282 0.300 1 446 42 42 TRP CH2 C 124.557 0.300 1 447 42 42 TRP N N 123.072 0.300 1 448 42 42 TRP NE1 N 130.517 0.300 1 449 43 43 LEU H H 9.114 0.030 1 450 43 43 LEU HA H 4.706 0.030 1 451 43 43 LEU HB2 H 0.645 0.030 2 452 43 43 LEU HB3 H 0.771 0.030 2 453 43 43 LEU HG H 1.166 0.030 1 454 43 43 LEU HD1 H 0.844 0.030 1 455 43 43 LEU HD2 H 0.494 0.030 1 456 43 43 LEU C C 172.052 0.300 1 457 43 43 LEU CA C 52.627 0.300 1 458 43 43 LEU CB C 46.357 0.300 1 459 43 43 LEU CG C 26.452 0.300 1 460 43 43 LEU CD1 C 22.286 0.300 2 461 43 43 LEU CD2 C 25.664 0.300 2 462 43 43 LEU N N 123.558 0.300 1 463 44 44 TYR H H 8.614 0.030 1 464 44 44 TYR HA H 4.316 0.030 1 465 44 44 TYR HB2 H 0.557 0.030 2 466 44 44 TYR HB3 H 2.129 0.030 2 467 44 44 TYR HD1 H 5.715 0.030 1 468 44 44 TYR HD2 H 5.715 0.030 1 469 44 44 TYR HE1 H 6.603 0.030 1 470 44 44 TYR HE2 H 6.603 0.030 1 471 44 44 TYR C C 175.367 0.300 1 472 44 44 TYR CA C 55.485 0.300 1 473 44 44 TYR CB C 39.999 0.300 1 474 44 44 TYR CD1 C 132.095 0.300 1 475 44 44 TYR CD2 C 132.095 0.300 1 476 44 44 TYR CE1 C 116.682 0.300 1 477 44 44 TYR CE2 C 116.682 0.300 1 478 44 44 TYR N N 121.752 0.300 1 479 45 45 GLY H H 7.795 0.030 1 480 45 45 GLY HA2 H 3.826 0.030 2 481 45 45 GLY HA3 H 4.492 0.030 2 482 45 45 GLY C C 169.369 0.300 1 483 45 45 GLY CA C 45.472 0.300 1 484 45 45 GLY N N 112.242 0.300 1 485 46 46 SER H H 8.511 0.030 1 486 46 46 SER HA H 5.234 0.030 1 487 46 46 SER HB2 H 3.009 0.030 2 488 46 46 SER HB3 H 3.147 0.030 2 489 46 46 SER C C 173.256 0.300 1 490 46 46 SER CA C 55.201 0.300 1 491 46 46 SER CB C 66.100 0.300 1 492 46 46 SER N N 110.611 0.300 1 493 47 47 PHE H H 8.318 0.030 1 494 47 47 PHE HA H 4.781 0.030 1 495 47 47 PHE HB2 H 3.055 0.030 2 496 47 47 PHE HB3 H 3.147 0.030 2 497 47 47 PHE HD1 H 7.371 0.030 1 498 47 47 PHE HD2 H 7.371 0.030 1 499 47 47 PHE HE1 H 7.351 0.030 1 500 47 47 PHE HE2 H 7.351 0.030 1 501 47 47 PHE HZ H 7.212 0.030 1 502 47 47 PHE C C 174.352 0.300 1 503 47 47 PHE CA C 57.544 0.300 1 504 47 47 PHE CB C 40.871 0.300 1 505 47 47 PHE CD1 C 131.533 0.300 1 506 47 47 PHE CD2 C 131.533 0.300 1 507 47 47 PHE CE1 C 131.182 0.300 1 508 47 47 PHE CE2 C 131.182 0.300 1 509 47 47 PHE CZ C 130.005 0.300 1 510 47 47 PHE N N 123.021 0.300 1 511 48 48 GLN H H 9.167 0.030 1 512 48 48 GLN HA H 3.537 0.030 1 513 48 48 GLN HB2 H 1.261 0.030 2 514 48 48 GLN HB3 H 1.877 0.030 2 515 48 48 GLN HG2 H 1.228 0.030 2 516 48 48 GLN HG3 H 1.567 0.030 2 517 48 48 GLN HE21 H 6.800 0.030 2 518 48 48 GLN HE22 H 7.112 0.030 2 519 48 48 GLN C C 175.048 0.300 1 520 48 48 GLN CA C 56.160 0.300 1 521 48 48 GLN CB C 26.158 0.300 1 522 48 48 GLN CG C 33.367 0.300 1 523 48 48 GLN N N 127.318 0.300 1 524 48 48 GLN NE2 N 112.080 0.300 1 525 49 49 GLY H H 8.468 0.030 1 526 49 49 GLY HA2 H 3.474 0.030 2 527 49 49 GLY HA3 H 4.077 0.030 2 528 49 49 GLY C C 172.986 0.300 1 529 49 49 GLY CA C 44.904 0.300 1 530 49 49 GLY N N 104.741 0.300 1 531 50 50 ASN H H 7.844 0.030 1 532 50 50 ASN HA H 5.045 0.030 1 533 50 50 ASN HB2 H 2.775 0.030 2 534 50 50 ASN HB3 H 2.896 0.030 2 535 50 50 ASN HD21 H 7.012 0.030 2 536 50 50 ASN HD22 H 7.549 0.030 2 537 50 50 ASN C C 173.085 0.300 1 538 50 50 ASN CA C 51.543 0.300 1 539 50 50 ASN CB C 40.414 0.300 1 540 50 50 ASN N N 119.030 0.300 1 541 50 50 ASN ND2 N 115.517 0.300 1 542 51 51 PHE H H 8.575 0.030 1 543 51 51 PHE HA H 5.473 0.030 1 544 51 51 PHE HB2 H 2.803 0.030 2 545 51 51 PHE HB3 H 2.899 0.030 2 546 51 51 PHE HD1 H 7.074 0.030 1 547 51 51 PHE HD2 H 7.074 0.030 1 548 51 51 PHE HE1 H 7.278 0.030 1 549 51 51 PHE HE2 H 7.278 0.030 1 550 51 51 PHE HZ H 7.255 0.030 1 551 51 51 PHE C C 176.493 0.300 1 552 51 51 PHE CA C 56.265 0.300 1 553 51 51 PHE CB C 42.326 0.300 1 554 51 51 PHE CD1 C 131.983 0.300 1 555 51 51 PHE CD2 C 131.983 0.300 1 556 51 51 PHE CE1 C 130.633 0.300 1 557 51 51 PHE CE2 C 130.633 0.300 1 558 51 51 PHE CZ C 129.058 0.300 1 559 51 51 PHE N N 118.937 0.300 1 560 52 52 GLY H H 8.132 0.030 1 561 52 52 GLY HA2 H 4.014 0.030 2 562 52 52 GLY HA3 H 4.228 0.030 2 563 52 52 GLY C C 170.107 0.300 1 564 52 52 GLY CA C 45.187 0.300 1 565 52 52 GLY N N 106.351 0.300 1 566 53 53 TRP H H 8.893 0.030 1 567 53 53 TRP HA H 5.837 0.030 1 568 53 53 TRP HB2 H 3.097 0.030 2 569 53 53 TRP HB3 H 3.549 0.030 2 570 53 53 TRP HD1 H 7.709 0.030 1 571 53 53 TRP HE1 H 10.246 0.030 1 572 53 53 TRP HE3 H 7.606 0.030 1 573 53 53 TRP HZ2 H 7.152 0.030 1 574 53 53 TRP HZ3 H 6.911 0.030 1 575 53 53 TRP HH2 H 6.702 0.030 1 576 53 53 TRP C C 177.205 0.300 1 577 53 53 TRP CA C 56.372 0.300 1 578 53 53 TRP CB C 31.645 0.300 1 579 53 53 TRP CD1 C 128.158 0.300 1 580 53 53 TRP CE3 C 120.620 0.300 1 581 53 53 TRP CZ2 C 114.769 0.300 1 582 53 53 TRP CZ3 C 120.732 0.300 1 583 53 53 TRP CH2 C 123.995 0.300 1 584 53 53 TRP N N 119.211 0.300 1 585 53 53 TRP NE1 N 131.063 0.300 1 586 54 54 PHE H H 9.113 0.030 1 587 54 54 PHE HA H 4.254 0.030 1 588 54 54 PHE HB2 H 2.353 0.030 2 589 54 54 PHE HB3 H 3.300 0.030 2 590 54 54 PHE HD1 H 6.907 0.030 1 591 54 54 PHE HD2 H 6.907 0.030 1 592 54 54 PHE HE1 H 6.623 0.030 1 593 54 54 PHE HE2 H 6.623 0.030 1 594 54 54 PHE HZ H 6.428 0.030 1 595 54 54 PHE C C 170.907 0.300 1 596 54 54 PHE CA C 55.494 0.300 1 597 54 54 PHE CB C 37.960 0.300 1 598 54 54 PHE CD1 C 132.883 0.300 1 599 54 54 PHE CD2 C 132.883 0.300 1 600 54 54 PHE CE1 C 129.733 0.300 1 601 54 54 PHE CE2 C 129.733 0.300 1 602 54 54 PHE CZ C 127.708 0.300 1 603 54 54 PHE N N 116.382 0.300 1 604 55 55 PRO HA H 3.687 0.030 1 605 55 55 PRO HB2 H 1.456 0.030 2 606 55 55 PRO HB3 H 1.602 0.030 2 607 55 55 PRO HG2 H 0.335 0.030 2 608 55 55 PRO HG3 H 0.981 0.030 2 609 55 55 PRO HD2 H 1.973 0.030 2 610 55 55 PRO HD3 H 2.133 0.030 2 611 55 55 PRO C C 178.411 0.300 1 612 55 55 PRO CA C 61.473 0.300 1 613 55 55 PRO CB C 30.727 0.300 1 614 55 55 PRO CG C 26.952 0.300 1 615 55 55 PRO CD C 49.529 0.300 1 616 56 56 CYS H H 8.436 0.030 1 617 56 56 CYS HA H 3.939 0.030 1 618 56 56 CYS HB2 H 2.581 0.030 2 619 56 56 CYS HB3 H 2.933 0.030 2 620 56 56 CYS C C 174.524 0.300 1 621 56 56 CYS CA C 59.994 0.300 1 622 56 56 CYS CB C 26.823 0.300 1 623 56 56 CYS N N 120.125 0.300 1 624 57 57 ASN H H 8.389 0.030 1 625 57 57 ASN HA H 4.806 0.030 1 626 57 57 ASN HB2 H 2.807 0.030 2 627 57 57 ASN HB3 H 2.971 0.030 2 628 57 57 ASN HD21 H 6.687 0.030 2 629 57 57 ASN HD22 H 7.549 0.030 2 630 57 57 ASN C C 174.659 0.300 1 631 57 57 ASN CA C 53.514 0.300 1 632 57 57 ASN CB C 36.174 0.300 1 633 57 57 ASN N N 114.676 0.300 1 634 57 57 ASN ND2 N 112.939 0.300 1 635 58 58 TYR H H 7.829 0.030 1 636 58 58 TYR HA H 4.643 0.030 1 637 58 58 TYR HB2 H 3.310 0.030 2 638 58 58 TYR HB3 H 3.650 0.030 2 639 58 58 TYR HD1 H 7.190 0.030 1 640 58 58 TYR HD2 H 7.190 0.030 1 641 58 58 TYR HE1 H 7.016 0.030 1 642 58 58 TYR HE2 H 7.016 0.030 1 643 58 58 TYR C C 175.171 0.300 1 644 58 58 TYR CA C 59.082 0.300 1 645 58 58 TYR CB C 38.335 0.300 1 646 58 58 TYR CD1 C 132.095 0.300 1 647 58 58 TYR CD2 C 132.095 0.300 1 648 58 58 TYR CE1 C 118.032 0.300 1 649 58 58 TYR CE2 C 118.032 0.300 1 650 58 58 TYR N N 118.265 0.300 1 651 59 59 VAL H H 7.538 0.030 1 652 59 59 VAL HA H 5.359 0.030 1 653 59 59 VAL HB H 1.952 0.030 1 654 59 59 VAL HG1 H 0.898 0.030 1 655 59 59 VAL HG2 H 0.343 0.030 1 656 59 59 VAL C C 173.343 0.300 1 657 59 59 VAL CA C 58.201 0.300 1 658 59 59 VAL CB C 36.690 0.300 1 659 59 59 VAL CG1 C 19.814 0.300 2 660 59 59 VAL CG2 C 21.370 0.300 2 661 59 59 VAL N N 109.330 0.300 1 662 60 60 GLU H H 8.737 0.030 1 663 60 60 GLU HA H 4.819 0.030 1 664 60 60 GLU HB2 H 1.890 0.030 1 665 60 60 GLU HB3 H 1.890 0.030 1 666 60 60 GLU HG2 H 2.134 0.030 2 667 60 60 GLU HG3 H 2.188 0.030 2 668 60 60 GLU C C 174.241 0.300 1 669 60 60 GLU CA C 53.505 0.300 1 670 60 60 GLU CB C 33.140 0.300 1 671 60 60 GLU CG C 35.366 0.300 1 672 60 60 GLU N N 118.313 0.300 1 673 61 61 LYS H H 8.810 0.030 1 674 61 61 LYS HA H 3.034 0.030 1 675 61 61 LYS HB2 H 1.173 0.030 2 676 61 61 LYS HB3 H 1.475 0.030 2 677 61 61 LYS HG2 H 0.673 0.030 2 678 61 61 LYS HG3 H 1.138 0.030 2 679 61 61 LYS HD2 H 1.489 0.030 1 680 61 61 LYS HD3 H 1.489 0.030 1 681 61 61 LYS HE2 H 2.894 0.030 2 682 61 61 LYS HE3 H 2.976 0.030 2 683 61 61 LYS C C 176.308 0.300 1 684 61 61 LYS CA C 57.509 0.300 1 685 61 61 LYS CB C 32.268 0.300 1 686 61 61 LYS CG C 25.036 0.300 1 687 61 61 LYS CD C 28.868 0.300 1 688 61 61 LYS CE C 41.948 0.300 1 689 61 61 LYS N N 128.177 0.300 1 690 62 62 MET H H 8.015 0.030 1 691 62 62 MET HA H 4.551 0.030 1 692 62 62 MET HB2 H 1.738 0.030 2 693 62 62 MET HB3 H 2.327 0.030 2 694 62 62 MET HG2 H 1.742 0.030 2 695 62 62 MET HG3 H 2.014 0.030 2 696 62 62 MET HE H 2.017 0.030 1 697 62 62 MET C C 173.958 0.300 1 698 62 62 MET CA C 53.505 0.300 1 699 62 62 MET CB C 31.745 0.300 1 700 62 62 MET CG C 31.739 0.300 1 701 62 62 MET CE C 16.213 0.300 1 702 62 62 MET N N 126.159 0.300 1 703 63 63 PRO HA H 4.429 0.030 1 704 63 63 PRO HB2 H 1.890 0.030 2 705 63 63 PRO HB3 H 2.279 0.030 2 706 63 63 PRO HG2 H 2.004 0.030 1 707 63 63 PRO HG3 H 2.004 0.030 1 708 63 63 PRO HD2 H 3.609 0.030 2 709 63 63 PRO HD3 H 3.823 0.030 2 710 63 63 PRO C C 176.443 0.300 1 711 63 63 PRO CA C 62.466 0.300 1 712 63 63 PRO CB C 31.820 0.300 1 713 63 63 PRO CG C 26.868 0.300 1 714 63 63 PRO CD C 50.112 0.300 1 715 64 64 SER H H 8.555 0.030 1 716 64 64 SER HA H 4.454 0.030 1 717 64 64 SER HB2 H 3.901 0.030 1 718 64 64 SER HB3 H 3.901 0.030 1 719 64 64 SER C C 174.877 0.300 1 720 64 64 SER CA C 58.112 0.300 1 721 64 64 SER CB C 63.481 0.300 1 722 64 64 SER N N 117.280 0.300 1 723 65 65 SER H H 8.428 0.030 1 724 65 65 SER HA H 4.454 0.030 1 725 65 65 SER HB2 H 3.889 0.030 1 726 65 65 SER HB3 H 3.889 0.030 1 727 65 65 SER C C 174.426 0.300 1 728 65 65 SER CA C 58.148 0.300 1 729 65 65 SER CB C 63.372 0.300 1 730 65 65 SER N N 118.032 0.300 1 731 66 66 GLU H H 8.477 0.030 1 732 66 66 GLU HA H 4.266 0.030 1 733 66 66 GLU HB2 H 1.909 0.030 1 734 66 66 GLU HB3 H 1.909 0.030 1 735 66 66 GLU HG2 H 2.251 0.030 1 736 66 66 GLU HG3 H 2.251 0.030 1 737 66 66 GLU C C 176.098 0.300 1 738 66 66 GLU CA C 56.639 0.300 1 739 66 66 GLU CB C 29.524 0.300 1 740 66 66 GLU CG C 35.699 0.300 1 741 66 66 GLU N N 122.554 0.300 1 742 67 67 ASN H H 8.339 0.030 1 743 67 67 ASN HA H 4.655 0.030 1 744 67 67 ASN HB2 H 2.723 0.030 2 745 67 67 ASN HB3 H 2.837 0.030 2 746 67 67 ASN HD21 H 6.937 0.030 2 747 67 67 ASN HD22 H 7.612 0.030 2 748 67 67 ASN C C 174.979 0.300 1 749 67 67 ASN CA C 53.159 0.300 1 750 67 67 ASN CB C 38.585 0.300 1 751 67 67 ASN N N 119.103 0.300 1 752 67 67 ASN ND2 N 113.330 0.300 1 753 68 68 GLU H H 8.265 0.030 1 754 68 68 GLU HA H 4.228 0.030 1 755 68 68 GLU HB2 H 1.956 0.030 2 756 68 68 GLU HB3 H 2.047 0.030 2 757 68 68 GLU HG2 H 2.238 0.030 1 758 68 68 GLU HG3 H 2.238 0.030 1 759 68 68 GLU C C 176.098 0.300 1 760 68 68 GLU CA C 56.585 0.300 1 761 68 68 GLU CB C 29.732 0.300 1 762 68 68 GLU CG C 35.783 0.300 1 763 68 68 GLU N N 121.438 0.300 1 764 69 69 LYS H H 8.190 0.030 1 765 69 69 LYS HA H 4.253 0.030 1 766 69 69 LYS HB2 H 1.732 0.030 2 767 69 69 LYS HB3 H 1.822 0.030 2 768 69 69 LYS HG2 H 1.422 0.030 1 769 69 69 LYS HG3 H 1.422 0.030 1 770 69 69 LYS HE2 H 2.992 0.030 1 771 69 69 LYS HE3 H 2.992 0.030 1 772 69 69 LYS C C 175.890 0.300 1 773 69 69 LYS CA C 55.857 0.300 1 774 69 69 LYS CB C 32.475 0.300 1 775 69 69 LYS CG C 24.369 0.300 1 776 69 69 LYS CD C 28.535 0.300 1 777 69 69 LYS CE C 41.698 0.300 1 778 69 69 LYS N N 121.925 0.300 1 779 70 70 ALA H H 8.166 0.030 1 780 70 70 ALA HA H 4.329 0.030 1 781 70 70 ALA HB H 1.362 0.030 1 782 70 70 ALA C C 177.193 0.300 1 783 70 70 ALA CA C 52.005 0.300 1 784 70 70 ALA CB C 18.844 0.300 1 785 70 70 ALA N N 125.263 0.300 1 786 71 71 VAL H H 8.105 0.030 1 787 71 71 VAL HA H 4.127 0.030 1 788 71 71 VAL HB H 2.041 0.030 1 789 71 71 VAL HG1 H 0.919 0.030 1 790 71 71 VAL HG2 H 0.912 0.030 1 791 71 71 VAL C C 176.101 0.300 1 792 71 71 VAL CA C 61.592 0.300 1 793 71 71 VAL CB C 32.393 0.300 1 794 71 71 VAL CG1 C 19.954 0.300 2 795 71 71 VAL CG2 C 20.537 0.300 2 796 71 71 VAL N N 119.814 0.300 1 797 72 72 SER H H 8.400 0.030 1 798 72 72 SER HA H 4.776 0.030 1 799 72 72 SER HB2 H 3.814 0.030 1 800 72 72 SER HB3 H 3.814 0.030 1 801 72 72 SER C C 172.334 0.300 1 802 72 72 SER CA C 55.814 0.300 1 803 72 72 SER CB C 62.925 0.300 1 804 72 72 SER N N 121.456 0.300 1 805 73 73 PRO HA H 4.439 0.030 1 806 73 73 PRO HB2 H 1.898 0.030 2 807 73 73 PRO HB3 H 2.284 0.030 2 808 73 73 PRO HG2 H 1.987 0.030 1 809 73 73 PRO HG3 H 1.987 0.030 1 810 73 73 PRO HD2 H 3.713 0.030 2 811 73 73 PRO HD3 H 3.825 0.030 2 812 73 73 PRO C C 176.492 0.300 1 813 73 73 PRO CA C 62.786 0.300 1 814 73 73 PRO CB C 31.737 0.300 1 815 73 73 PRO CG C 26.806 0.300 1 816 73 73 PRO CD C 50.396 0.300 1 817 74 74 LYS H H 8.332 0.030 1 818 74 74 LYS HA H 4.241 0.030 1 819 74 74 LYS HB2 H 1.751 0.030 1 820 74 74 LYS HB3 H 1.751 0.030 1 821 74 74 LYS HG2 H 1.423 0.030 1 822 74 74 LYS HG3 H 1.423 0.030 1 823 74 74 LYS HD2 H 1.686 0.030 1 824 74 74 LYS HD3 H 1.686 0.030 1 825 74 74 LYS HE2 H 2.979 0.030 1 826 74 74 LYS HE3 H 2.979 0.030 1 827 74 74 LYS C C 176.271 0.300 1 828 74 74 LYS CA C 55.982 0.300 1 829 74 74 LYS CB C 32.517 0.300 1 830 74 74 LYS CG C 24.363 0.300 1 831 74 74 LYS CD C 28.491 0.300 1 832 74 74 LYS CE C 41.634 0.300 1 833 74 74 LYS N N 121.867 0.300 1 834 75 75 LYS H H 8.249 0.030 1 835 75 75 LYS HA H 4.253 0.030 1 836 75 75 LYS HB2 H 1.751 0.030 1 837 75 75 LYS HB3 H 1.751 0.030 1 838 75 75 LYS HG2 H 1.423 0.030 1 839 75 75 LYS HG3 H 1.423 0.030 1 840 75 75 LYS HD2 H 1.686 0.030 1 841 75 75 LYS HD3 H 1.686 0.030 1 842 75 75 LYS HE2 H 2.979 0.030 1 843 75 75 LYS HE3 H 2.979 0.030 1 844 75 75 LYS C C 175.680 0.300 1 845 75 75 LYS CA C 55.804 0.300 1 846 75 75 LYS CB C 32.808 0.300 1 847 75 75 LYS CG C 24.369 0.300 1 848 75 75 LYS CD C 28.701 0.300 1 849 75 75 LYS CE C 41.614 0.300 1 850 75 75 LYS N N 123.284 0.300 1 851 76 76 ALA H H 8.287 0.030 1 852 76 76 ALA HA H 4.266 0.030 1 853 76 76 ALA HB H 1.349 0.030 1 854 76 76 ALA C C 176.861 0.300 1 855 76 76 ALA CA C 51.863 0.300 1 856 76 76 ALA CB C 18.844 0.300 1 857 76 76 ALA N N 125.954 0.300 1 858 77 77 LEU H H 8.206 0.030 1 859 77 77 LEU HA H 4.316 0.030 1 860 77 77 LEU HB2 H 1.588 0.030 1 861 77 77 LEU HB3 H 1.588 0.030 1 862 77 77 LEU HD1 H 0.851 0.030 1 863 77 77 LEU HD2 H 0.905 0.030 1 864 77 77 LEU C C 176.529 0.300 1 865 77 77 LEU CA C 54.509 0.300 1 866 77 77 LEU CB C 41.993 0.300 1 867 77 77 LEU CG C 26.618 0.300 1 868 77 77 LEU CD1 C 23.036 0.300 2 869 77 77 LEU CD2 C 24.369 0.300 2 870 77 77 LEU N N 122.327 0.300 1 871 78 78 LEU H H 8.150 0.030 1 872 78 78 LEU HB2 H 1.517 0.030 2 873 78 78 LEU HB3 H 1.569 0.030 2 874 78 78 LEU C C 174.204 0.300 1 875 78 78 LEU CA C 52.226 0.300 1 876 78 78 LEU CB C 41.302 0.300 1 877 78 78 LEU N N 124.828 0.300 1 878 80 80 PRO HA H 4.479 0.030 1 879 80 80 PRO HB2 H 1.902 0.030 2 880 80 80 PRO HB3 H 2.292 0.030 2 881 80 80 PRO HG2 H 1.996 0.030 1 882 80 80 PRO HG3 H 1.996 0.030 1 883 80 80 PRO HD2 H 3.607 0.030 2 884 80 80 PRO HD3 H 3.745 0.030 2 885 80 80 PRO C C 176.714 0.300 1 886 80 80 PRO CA C 62.608 0.300 1 887 80 80 PRO CB C 31.654 0.300 1 888 80 80 PRO CG C 26.785 0.300 1 889 80 80 PRO CD C 50.029 0.300 1 890 81 81 THR H H 8.183 0.030 1 891 81 81 THR HA H 4.276 0.030 1 892 81 81 THR HB H 4.156 0.030 1 893 81 81 THR HG2 H 1.196 0.030 1 894 81 81 THR C C 174.241 0.300 1 895 81 81 THR CA C 61.663 0.300 1 896 81 81 THR CB C 69.300 0.300 1 897 81 81 THR CG2 C 21.370 0.300 1 898 81 81 THR N N 115.022 0.300 1 899 82 82 VAL H H 8.140 0.030 1 900 82 82 VAL HA H 4.153 0.030 1 901 82 82 VAL HB H 2.066 0.030 1 902 82 82 VAL HG1 H 0.920 0.030 1 903 82 82 VAL HG2 H 0.920 0.030 1 904 82 82 VAL C C 175.471 0.300 1 905 82 82 VAL CA C 61.752 0.300 1 906 82 82 VAL CB C 32.475 0.300 1 907 82 82 VAL CG1 C 20.287 0.300 1 908 82 82 VAL CG2 C 20.287 0.300 1 909 82 82 VAL N N 123.016 0.300 1 910 83 83 SER H H 8.403 0.030 1 911 83 83 SER HA H 4.467 0.030 1 912 83 83 SER HB2 H 3.826 0.030 1 913 83 83 SER HB3 H 3.826 0.030 1 914 83 83 SER C C 174.167 0.300 1 915 83 83 SER CA C 57.597 0.300 1 916 83 83 SER CB C 63.481 0.300 1 917 83 83 SER N N 120.111 0.300 1 918 84 84 LEU H H 8.413 0.030 1 919 84 84 LEU HA H 4.366 0.030 1 920 84 84 LEU HB2 H 1.626 0.030 1 921 84 84 LEU HB3 H 1.626 0.030 1 922 84 84 LEU HD1 H 0.857 0.030 1 923 84 84 LEU HD2 H 0.916 0.030 1 924 84 84 LEU C C 177.107 0.300 1 925 84 84 LEU CA C 54.916 0.300 1 926 84 84 LEU CB C 41.910 0.300 1 927 84 84 LEU CG C 26.535 0.300 1 928 84 84 LEU CD1 C 22.953 0.300 2 929 84 84 LEU CD2 C 24.452 0.300 2 930 84 84 LEU N N 125.433 0.300 1 931 85 85 SER H H 8.271 0.030 1 932 85 85 SER HA H 4.429 0.030 1 933 85 85 SER HB2 H 3.851 0.030 1 934 85 85 SER HB3 H 3.851 0.030 1 935 85 85 SER C C 173.995 0.300 1 936 85 85 SER CA C 57.846 0.300 1 937 85 85 SER CB C 63.398 0.300 1 938 85 85 SER N N 116.578 0.300 1 939 86 86 ALA H H 8.352 0.030 1 940 86 86 ALA HA H 4.379 0.030 1 941 86 86 ALA HB H 1.412 0.030 1 942 86 86 ALA C C 177.624 0.300 1 943 86 86 ALA CA C 52.342 0.300 1 944 86 86 ALA CB C 18.844 0.300 1 945 86 86 ALA N N 126.348 0.300 1 946 87 87 THR H H 8.115 0.030 1 947 87 87 THR HA H 4.390 0.030 1 948 87 87 THR HB H 4.275 0.030 1 949 87 87 THR HG2 H 1.196 0.030 1 950 87 87 THR C C 174.241 0.300 1 951 87 87 THR CA C 61.219 0.300 1 952 87 87 THR CB C 69.258 0.300 1 953 87 87 THR CG2 C 21.203 0.300 1 954 87 87 THR N N 112.670 0.300 1 955 88 88 SER H H 8.234 0.030 1 956 88 88 SER HA H 4.505 0.030 1 957 88 88 SER HB2 H 3.876 0.030 1 958 88 88 SER HB3 H 3.876 0.030 1 959 88 88 SER C C 174.056 0.300 1 960 88 88 SER CA C 57.899 0.300 1 961 88 88 SER CB C 63.689 0.300 1 962 88 88 SER N N 118.114 0.300 1 963 89 89 GLY H H 8.251 0.030 1 964 89 89 GLY C C 171.375 0.300 1 965 89 89 GLY CA C 44.197 0.300 1 966 89 89 GLY N N 111.049 0.300 1 967 90 90 PRO HA H 4.467 0.030 1 968 90 90 PRO HB2 H 1.953 0.030 2 969 90 90 PRO HB3 H 2.292 0.030 2 970 90 90 PRO HD2 H 3.602 0.030 1 971 90 90 PRO HD3 H 3.602 0.030 1 972 90 90 PRO C C 176.984 0.300 1 973 90 90 PRO CA C 62.857 0.300 1 974 90 90 PRO CB C 31.820 0.300 1 975 90 90 PRO CG C 26.637 0.300 1 976 90 90 PRO CD C 49.385 0.300 1 977 91 91 SER H H 8.525 0.030 1 978 91 91 SER HA H 4.505 0.030 1 979 91 91 SER HB2 H 3.901 0.030 1 980 91 91 SER HB3 H 3.901 0.030 1 981 91 91 SER C C 174.265 0.300 1 982 91 91 SER CA C 57.935 0.300 1 983 91 91 SER CB C 63.398 0.300 1 984 91 91 SER N N 116.753 0.300 1 985 92 92 SER H H 8.331 0.030 1 986 92 92 SER HA H 4.492 0.030 1 987 92 92 SER HB2 H 3.876 0.030 1 988 92 92 SER HB3 H 3.876 0.030 1 989 92 92 SER C C 173.552 0.300 1 990 92 92 SER CA C 57.988 0.300 1 991 92 92 SER CB C 63.689 0.300 1 992 92 92 SER N N 118.185 0.300 1 993 93 93 GLY H H 8.047 0.030 1 994 93 93 GLY C C 178.608 0.300 1 995 93 93 GLY CA C 45.795 0.300 1 996 93 93 GLY N N 117.194 0.300 1 stop_ save_