data_11180 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the first SH3 domain of KIAA0318 protein ; _BMRB_accession_number 11180 _BMRB_flat_file_name bmr11180.str _Entry_type original _Submission_date 2010-07-21 _Accession_date 2010-07-23 _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 Inoue K. . . 2 Hayashi F. . . 3 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" 539 "13C chemical shifts" 404 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-20 original author . stop_ _Original_release_date 2011-07-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the first SH3 domain of KIAA0318 protein' _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 Inoue K. . . 2 Hayashi F. . . 3 Yokoyama S. . . stop_ _Journal_abbreviation . _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 'RIM binding protein 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 domain' $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 'SH3 domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; GSSGSSGTSKQRYSGKVHLC VARYSYNPFDGPNENPEAEL PLTAGKYLYVYGDMDEDGFY EGELLDGQRGLVPSNFVDFV QDNESRLASTSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 THR 9 SER 10 LYS 11 GLN 12 ARG 13 TYR 14 SER 15 GLY 16 LYS 17 VAL 18 HIS 19 LEU 20 CYS 21 VAL 22 ALA 23 ARG 24 TYR 25 SER 26 TYR 27 ASN 28 PRO 29 PHE 30 ASP 31 GLY 32 PRO 33 ASN 34 GLU 35 ASN 36 PRO 37 GLU 38 ALA 39 GLU 40 LEU 41 PRO 42 LEU 43 THR 44 ALA 45 GLY 46 LYS 47 TYR 48 LEU 49 TYR 50 VAL 51 TYR 52 GLY 53 ASP 54 MET 55 ASP 56 GLU 57 ASP 58 GLY 59 PHE 60 TYR 61 GLU 62 GLY 63 GLU 64 LEU 65 LEU 66 ASP 67 GLY 68 GLN 69 ARG 70 GLY 71 LEU 72 VAL 73 PRO 74 SER 75 ASN 76 PHE 77 VAL 78 ASP 79 PHE 80 VAL 81 GLN 82 ASP 83 ASN 84 GLU 85 SER 86 ARG 87 LEU 88 ALA 89 SER 90 THR 91 SER 92 GLY 93 PRO 94 SER 95 SER 96 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 1WIE "Solution Structure Of The First Sh3 Domain Of Kiaa0318 Protein" 100.00 96 100.00 100.00 7.88e-62 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' 'E. coli' Escherichia coli . plasmid P030512-61 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.26mM 13C, 15N-labeled {protein;} 20mM {PiNa;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% NaN3 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.26 mM '[U-13C; U-15N]' PiNa 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20020425 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _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_Kujira _Saveframe_category software _Name Kujira _Version 0.8992 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.7 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 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_ _Software_label $VNMR $NMRPipe $NMRView $Kujira $CYANA stop_ 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 'SH3 domain' _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 GLY HA2 H 4.031 0.030 1 2 1 1 GLY HA3 H 4.031 0.030 1 3 1 1 GLY C C 174.382 0.300 1 4 1 1 GLY CA C 45.476 0.300 1 5 2 2 SER H H 8.292 0.030 1 6 2 2 SER HA H 4.510 0.030 1 7 2 2 SER HB2 H 3.914 0.030 1 8 2 2 SER HB3 H 3.914 0.030 1 9 2 2 SER C C 174.854 0.300 1 10 2 2 SER CA C 58.325 0.300 1 11 2 2 SER CB C 63.923 0.300 1 12 2 2 SER N N 115.802 0.300 1 13 3 3 SER H H 8.599 0.030 1 14 3 3 SER HA H 4.499 0.030 1 15 3 3 SER HB2 H 3.914 0.030 1 16 3 3 SER HB3 H 3.914 0.030 1 17 3 3 SER C C 175.103 0.300 1 18 3 3 SER CA C 58.762 0.300 1 19 3 3 SER CB C 63.825 0.300 1 20 3 3 SER N N 118.118 0.300 1 21 4 4 GLY H H 8.477 0.030 1 22 4 4 GLY HA2 H 4.021 0.030 1 23 4 4 GLY HA3 H 4.021 0.030 1 24 4 4 GLY C C 174.389 0.300 1 25 4 4 GLY CA C 45.431 0.300 1 26 4 4 GLY N N 111.050 0.300 1 27 5 5 SER H H 8.291 0.030 1 28 5 5 SER HA H 4.546 0.030 1 29 5 5 SER HB2 H 3.914 0.030 1 30 5 5 SER HB3 H 3.914 0.030 1 31 5 5 SER C C 174.910 0.300 1 32 5 5 SER CA C 58.395 0.300 1 33 5 5 SER CB C 63.837 0.300 1 34 5 5 SER N N 115.815 0.300 1 35 6 6 SER H H 8.459 0.030 1 36 6 6 SER HA H 4.494 0.030 1 37 6 6 SER HB2 H 3.894 0.030 1 38 6 6 SER HB3 H 3.894 0.030 1 39 6 6 SER C C 175.132 0.300 1 40 6 6 SER CA C 58.721 0.300 1 41 6 6 SER CB C 63.802 0.300 1 42 6 6 SER N N 117.929 0.300 1 43 7 7 GLY H H 8.455 0.030 1 44 7 7 GLY HA2 H 4.029 0.030 1 45 7 7 GLY HA3 H 4.029 0.030 1 46 7 7 GLY C C 174.497 0.300 1 47 7 7 GLY CA C 45.536 0.300 1 48 7 7 GLY N N 110.796 0.300 1 49 8 8 THR H H 8.082 0.030 1 50 8 8 THR HA H 4.394 0.030 1 51 8 8 THR HB H 4.265 0.030 1 52 8 8 THR HG2 H 1.194 0.030 1 53 8 8 THR C C 174.827 0.300 1 54 8 8 THR CA C 61.816 0.300 1 55 8 8 THR CB C 69.850 0.300 1 56 8 8 THR CG2 C 21.562 0.300 1 57 8 8 THR N N 113.308 0.300 1 58 9 9 SER H H 8.352 0.030 1 59 9 9 SER HA H 4.454 0.030 1 60 9 9 SER HB2 H 3.880 0.030 1 61 9 9 SER HB3 H 3.880 0.030 1 62 9 9 SER C C 174.490 0.300 1 63 9 9 SER CA C 58.522 0.300 1 64 9 9 SER CB C 63.764 0.300 1 65 9 9 SER N N 118.358 0.300 1 66 10 10 LYS H H 8.325 0.030 1 67 10 10 LYS HA H 4.303 0.030 1 68 10 10 LYS HB2 H 1.734 0.030 2 69 10 10 LYS HB3 H 1.811 0.030 2 70 10 10 LYS HD2 H 1.664 0.030 1 71 10 10 LYS HD3 H 1.664 0.030 1 72 10 10 LYS HE2 H 2.983 0.030 1 73 10 10 LYS HE3 H 2.983 0.030 1 74 10 10 LYS HG2 H 1.381 0.030 2 75 10 10 LYS HG3 H 1.407 0.030 2 76 10 10 LYS C C 176.382 0.300 1 77 10 10 LYS CA C 56.388 0.300 1 78 10 10 LYS CB C 33.135 0.300 1 79 10 10 LYS CD C 29.160 0.300 1 80 10 10 LYS CE C 42.150 0.300 1 81 10 10 LYS CG C 24.730 0.300 1 82 10 10 LYS N N 123.316 0.300 1 83 11 11 GLN H H 8.434 0.030 1 84 11 11 GLN HA H 4.330 0.030 1 85 11 11 GLN HB2 H 1.972 0.030 2 86 11 11 GLN HB3 H 2.039 0.030 2 87 11 11 GLN HE21 H 6.887 0.030 2 88 11 11 GLN HE22 H 7.577 0.030 2 89 11 11 GLN HG2 H 2.390 0.030 1 90 11 11 GLN HG3 H 2.390 0.030 1 91 11 11 GLN C C 176.392 0.300 1 92 11 11 GLN CA C 55.721 0.300 1 93 11 11 GLN CB C 29.240 0.300 1 94 11 11 GLN CG C 33.904 0.300 1 95 11 11 GLN N N 121.958 0.300 1 96 11 11 GLN NE2 N 112.559 0.300 1 97 12 12 ARG H H 8.713 0.030 1 98 12 12 ARG HA H 4.317 0.030 1 99 12 12 ARG HB2 H 1.706 0.030 2 100 12 12 ARG HB3 H 1.776 0.030 2 101 12 12 ARG HD2 H 3.138 0.030 1 102 12 12 ARG HD3 H 3.138 0.030 1 103 12 12 ARG HE H 7.336 0.030 1 104 12 12 ARG HG2 H 1.549 0.030 2 105 12 12 ARG HG3 H 1.644 0.030 2 106 12 12 ARG C C 176.231 0.300 1 107 12 12 ARG CA C 56.919 0.300 1 108 12 12 ARG CB C 31.054 0.300 1 109 12 12 ARG CD C 43.487 0.300 1 110 12 12 ARG CG C 27.498 0.300 1 111 12 12 ARG N N 124.081 0.300 1 112 12 12 ARG NE N 84.804 0.300 1 113 13 13 TYR H H 9.213 0.030 1 114 13 13 TYR HA H 3.437 0.030 1 115 13 13 TYR HB2 H 2.573 0.030 2 116 13 13 TYR HB3 H 2.656 0.030 2 117 13 13 TYR HD1 H 6.286 0.030 1 118 13 13 TYR HD2 H 6.286 0.030 1 119 13 13 TYR HE1 H 6.601 0.030 1 120 13 13 TYR HE2 H 6.601 0.030 1 121 13 13 TYR C C 174.602 0.300 1 122 13 13 TYR CA C 60.145 0.300 1 123 13 13 TYR CB C 35.700 0.300 1 124 13 13 TYR CD1 C 132.899 0.300 1 125 13 13 TYR CD2 C 132.899 0.300 1 126 13 13 TYR CE1 C 117.463 0.300 1 127 13 13 TYR CE2 C 117.463 0.300 1 128 13 13 TYR N N 118.764 0.300 1 129 14 14 SER H H 7.940 0.030 1 130 14 14 SER HA H 4.621 0.030 1 131 14 14 SER HB2 H 3.668 0.030 2 132 14 14 SER HB3 H 3.891 0.030 2 133 14 14 SER C C 174.785 0.300 1 134 14 14 SER CA C 57.900 0.300 1 135 14 14 SER CB C 65.010 0.300 1 136 14 14 SER N N 111.789 0.300 1 137 15 15 GLY H H 8.210 0.030 1 138 15 15 GLY HA2 H 3.747 0.030 2 139 15 15 GLY HA3 H 4.074 0.030 2 140 15 15 GLY C C 172.536 0.300 1 141 15 15 GLY CA C 44.257 0.300 1 142 15 15 GLY N N 109.782 0.300 1 143 16 16 LYS H H 8.267 0.030 1 144 16 16 LYS HA H 4.044 0.030 1 145 16 16 LYS HB2 H 1.583 0.030 2 146 16 16 LYS HB3 H 1.673 0.030 2 147 16 16 LYS HD2 H 1.636 0.030 1 148 16 16 LYS HD3 H 1.636 0.030 1 149 16 16 LYS HE2 H 2.942 0.030 1 150 16 16 LYS HE3 H 2.942 0.030 1 151 16 16 LYS HG2 H 1.205 0.030 2 152 16 16 LYS HG3 H 1.299 0.030 2 153 16 16 LYS C C 175.860 0.300 1 154 16 16 LYS CA C 56.527 0.300 1 155 16 16 LYS CB C 33.051 0.300 1 156 16 16 LYS CD C 29.157 0.300 1 157 16 16 LYS CE C 42.220 0.300 1 158 16 16 LYS CG C 24.782 0.300 1 159 16 16 LYS N N 119.304 0.300 1 160 17 17 VAL H H 8.033 0.030 1 161 17 17 VAL HA H 4.105 0.030 1 162 17 17 VAL HB H 1.575 0.030 1 163 17 17 VAL HG1 H 0.350 0.030 1 164 17 17 VAL HG2 H 0.313 0.030 1 165 17 17 VAL C C 175.415 0.300 1 166 17 17 VAL CA C 62.029 0.300 1 167 17 17 VAL CB C 32.607 0.300 1 168 17 17 VAL CG1 C 20.942 0.300 2 169 17 17 VAL CG2 C 21.776 0.300 2 170 17 17 VAL N N 124.200 0.300 1 171 18 18 HIS H H 9.071 0.030 1 172 18 18 HIS HA H 4.890 0.030 1 173 18 18 HIS HB2 H 2.787 0.030 1 174 18 18 HIS HB3 H 2.787 0.030 1 175 18 18 HIS HD2 H 7.272 0.030 1 176 18 18 HIS HE1 H 8.446 0.030 1 177 18 18 HIS C C 173.769 0.300 1 178 18 18 HIS CA C 54.265 0.300 1 179 18 18 HIS CB C 31.262 0.300 1 180 18 18 HIS CD2 C 122.000 0.300 1 181 18 18 HIS CE1 C 136.120 0.300 1 182 18 18 HIS N N 123.489 0.300 1 183 19 19 LEU H H 8.896 0.030 1 184 19 19 LEU HA H 4.639 0.030 1 185 19 19 LEU HB2 H 1.454 0.030 2 186 19 19 LEU HB3 H 1.860 0.030 2 187 19 19 LEU HD1 H 0.641 0.030 1 188 19 19 LEU HD2 H 0.628 0.030 1 189 19 19 LEU HG H 1.423 0.030 1 190 19 19 LEU C C 175.976 0.300 1 191 19 19 LEU CA C 55.734 0.300 1 192 19 19 LEU CB C 42.724 0.300 1 193 19 19 LEU CD1 C 22.651 0.300 2 194 19 19 LEU CD2 C 26.130 0.300 2 195 19 19 LEU CG C 27.058 0.300 1 196 19 19 LEU N N 126.558 0.300 1 197 20 20 CYS H H 9.336 0.030 1 198 20 20 CYS HA H 5.312 0.030 1 199 20 20 CYS HB2 H 2.246 0.030 2 200 20 20 CYS HB3 H 2.453 0.030 2 201 20 20 CYS C C 171.711 0.300 1 202 20 20 CYS CA C 57.660 0.300 1 203 20 20 CYS CB C 32.863 0.300 1 204 20 20 CYS N N 124.746 0.300 1 205 21 21 VAL H H 8.703 0.030 1 206 21 21 VAL HA H 4.549 0.030 1 207 21 21 VAL HB H 1.482 0.030 1 208 21 21 VAL HG1 H 0.573 0.030 1 209 21 21 VAL HG2 H 0.426 0.030 1 210 21 21 VAL C C 174.885 0.300 1 211 21 21 VAL CA C 59.259 0.300 1 212 21 21 VAL CB C 35.353 0.300 1 213 21 21 VAL CG1 C 20.027 0.300 2 214 21 21 VAL CG2 C 21.240 0.300 2 215 21 21 VAL N N 116.831 0.300 1 216 22 22 ALA H H 8.141 0.030 1 217 22 22 ALA HA H 4.579 0.030 1 218 22 22 ALA HB H 1.476 0.030 1 219 22 22 ALA C C 178.195 0.300 1 220 22 22 ALA CA C 52.026 0.300 1 221 22 22 ALA CB C 18.893 0.300 1 222 22 22 ALA N N 127.884 0.300 1 223 23 23 ARG H H 9.156 0.030 1 224 23 23 ARG HA H 3.784 0.030 1 225 23 23 ARG HB2 H 0.942 0.030 2 226 23 23 ARG HB3 H 1.026 0.030 2 227 23 23 ARG HD2 H 2.873 0.030 1 228 23 23 ARG HD3 H 2.873 0.030 1 229 23 23 ARG HE H 7.125 0.030 1 230 23 23 ARG HG2 H 0.999 0.030 2 231 23 23 ARG HG3 H 1.128 0.030 2 232 23 23 ARG C C 174.938 0.300 1 233 23 23 ARG CA C 57.600 0.300 1 234 23 23 ARG CB C 32.220 0.300 1 235 23 23 ARG CD C 43.406 0.300 1 236 23 23 ARG CG C 26.985 0.300 1 237 23 23 ARG N N 126.537 0.300 1 238 23 23 ARG NE N 83.878 0.300 1 239 24 24 TYR H H 6.928 0.030 1 240 24 24 TYR HA H 4.833 0.030 1 241 24 24 TYR HB2 H 2.300 0.030 2 242 24 24 TYR HB3 H 3.265 0.030 2 243 24 24 TYR HD1 H 6.684 0.030 1 244 24 24 TYR HD2 H 6.684 0.030 1 245 24 24 TYR HE1 H 6.686 0.030 1 246 24 24 TYR HE2 H 6.686 0.030 1 247 24 24 TYR C C 174.228 0.300 1 248 24 24 TYR CA C 54.270 0.300 1 249 24 24 TYR CB C 42.600 0.300 1 250 24 24 TYR CD1 C 133.506 0.300 1 251 24 24 TYR CD2 C 133.506 0.300 1 252 24 24 TYR CE1 C 117.745 0.300 1 253 24 24 TYR CE2 C 117.745 0.300 1 254 24 24 TYR N N 111.185 0.300 1 255 25 25 SER H H 8.635 0.030 1 256 25 25 SER HA H 4.534 0.030 1 257 25 25 SER HB2 H 3.893 0.030 2 258 25 25 SER HB3 H 4.127 0.030 2 259 25 25 SER C C 173.046 0.300 1 260 25 25 SER CA C 58.312 0.300 1 261 25 25 SER CB C 63.444 0.300 1 262 25 25 SER N N 115.493 0.300 1 263 26 26 TYR H H 8.836 0.030 1 264 26 26 TYR HA H 4.790 0.030 1 265 26 26 TYR HB2 H 2.497 0.030 2 266 26 26 TYR HB3 H 2.827 0.030 2 267 26 26 TYR HD1 H 7.038 0.030 1 268 26 26 TYR HD2 H 7.038 0.030 1 269 26 26 TYR HE1 H 6.828 0.030 1 270 26 26 TYR HE2 H 6.828 0.030 1 271 26 26 TYR C C 173.497 0.300 1 272 26 26 TYR CA C 57.287 0.300 1 273 26 26 TYR CB C 42.760 0.300 1 274 26 26 TYR CD1 C 132.791 0.300 1 275 26 26 TYR CD2 C 132.791 0.300 1 276 26 26 TYR CE1 C 117.882 0.300 1 277 26 26 TYR CE2 C 117.882 0.300 1 278 26 26 TYR N N 123.424 0.300 1 279 27 27 ASN H H 8.612 0.030 1 280 27 27 ASN HA H 5.053 0.030 1 281 27 27 ASN HB2 H 2.687 0.030 2 282 27 27 ASN HB3 H 3.032 0.030 2 283 27 27 ASN HD21 H 7.109 0.030 2 284 27 27 ASN HD22 H 7.493 0.030 2 285 27 27 ASN C C 173.548 0.300 1 286 27 27 ASN CA C 48.511 0.300 1 287 27 27 ASN CB C 39.300 0.300 1 288 27 27 ASN N N 126.985 0.300 1 289 27 27 ASN ND2 N 112.115 0.300 1 290 28 28 PRO HA H 3.656 0.030 1 291 28 28 PRO HB2 H 1.347 0.030 2 292 28 28 PRO HB3 H 2.276 0.030 2 293 28 28 PRO HD2 H 3.333 0.030 2 294 28 28 PRO HD3 H 3.650 0.030 2 295 28 28 PRO HG2 H 1.545 0.030 2 296 28 28 PRO HG3 H 1.670 0.030 2 297 28 28 PRO C C 177.233 0.300 1 298 28 28 PRO CA C 63.714 0.300 1 299 28 28 PRO CB C 32.828 0.300 1 300 28 28 PRO CD C 50.431 0.300 1 301 28 28 PRO CG C 26.894 0.300 1 302 29 29 PHE H H 7.406 0.030 1 303 29 29 PHE HA H 4.163 0.030 1 304 29 29 PHE HB2 H 2.850 0.030 2 305 29 29 PHE HB3 H 3.238 0.030 2 306 29 29 PHE HD1 H 7.355 0.030 1 307 29 29 PHE HD2 H 7.355 0.030 1 308 29 29 PHE HE1 H 7.356 0.030 1 309 29 29 PHE HE2 H 7.356 0.030 1 310 29 29 PHE HZ H 7.249 0.030 1 311 29 29 PHE C C 176.038 0.300 1 312 29 29 PHE CA C 59.859 0.300 1 313 29 29 PHE CB C 38.101 0.300 1 314 29 29 PHE CD1 C 131.533 0.300 1 315 29 29 PHE CD2 C 131.533 0.300 1 316 29 29 PHE CE1 C 131.531 0.300 1 317 29 29 PHE CE2 C 131.531 0.300 1 318 29 29 PHE CZ C 129.409 0.300 1 319 29 29 PHE N N 113.372 0.300 1 320 30 30 ASP H H 7.648 0.030 1 321 30 30 ASP HA H 4.775 0.030 1 322 30 30 ASP HB2 H 2.623 0.030 2 323 30 30 ASP HB3 H 2.852 0.030 2 324 30 30 ASP C C 176.238 0.300 1 325 30 30 ASP CA C 54.376 0.300 1 326 30 30 ASP CB C 41.385 0.300 1 327 30 30 ASP N N 119.433 0.300 1 328 31 31 GLY H H 7.588 0.030 1 329 31 31 GLY HA2 H 4.084 0.030 2 330 31 31 GLY HA3 H 4.379 0.030 2 331 31 31 GLY C C 172.619 0.300 1 332 31 31 GLY CA C 44.773 0.300 1 333 31 31 GLY N N 108.929 0.300 1 334 32 32 PRO HA H 4.559 0.030 1 335 32 32 PRO HB2 H 2.107 0.030 1 336 32 32 PRO HB3 H 2.107 0.030 1 337 32 32 PRO HD2 H 3.606 0.030 2 338 32 32 PRO HD3 H 3.730 0.030 2 339 32 32 PRO HG2 H 1.969 0.030 2 340 32 32 PRO HG3 H 2.054 0.030 2 341 32 32 PRO C C 177.078 0.300 1 342 32 32 PRO CA C 63.502 0.300 1 343 32 32 PRO CB C 32.104 0.300 1 344 32 32 PRO CD C 49.268 0.300 1 345 32 32 PRO CG C 26.533 0.300 1 346 33 33 ASN H H 8.361 0.030 1 347 33 33 ASN HA H 4.576 0.030 1 348 33 33 ASN HB2 H 2.737 0.030 2 349 33 33 ASN HB3 H 2.826 0.030 2 350 33 33 ASN HD21 H 6.922 0.030 2 351 33 33 ASN HD22 H 8.477 0.030 2 352 33 33 ASN C C 175.686 0.300 1 353 33 33 ASN CA C 53.743 0.300 1 354 33 33 ASN CB C 38.884 0.300 1 355 33 33 ASN N N 121.683 0.300 1 356 33 33 ASN ND2 N 114.392 0.300 1 357 34 34 GLU H H 8.729 0.030 1 358 34 34 GLU HA H 4.148 0.030 1 359 34 34 GLU HB2 H 1.948 0.030 2 360 34 34 GLU HB3 H 2.046 0.030 2 361 34 34 GLU HG2 H 2.281 0.030 2 362 34 34 GLU HG3 H 2.333 0.030 2 363 34 34 GLU C C 176.327 0.300 1 364 34 34 GLU CA C 57.771 0.300 1 365 34 34 GLU CB C 30.281 0.300 1 366 34 34 GLU CG C 36.430 0.300 1 367 34 34 GLU N N 121.980 0.300 1 368 35 35 ASN H H 8.544 0.030 1 369 35 35 ASN HA H 5.114 0.030 1 370 35 35 ASN HB2 H 2.548 0.030 2 371 35 35 ASN HB3 H 2.769 0.030 2 372 35 35 ASN HD21 H 6.769 0.030 2 373 35 35 ASN HD22 H 7.723 0.030 2 374 35 35 ASN C C 173.088 0.300 1 375 35 35 ASN CA C 51.358 0.300 1 376 35 35 ASN CB C 38.907 0.300 1 377 35 35 ASN N N 115.934 0.300 1 378 35 35 ASN ND2 N 112.236 0.300 1 379 36 36 PRO HA H 3.893 0.030 1 380 36 36 PRO HB2 H 0.582 0.030 2 381 36 36 PRO HB3 H 1.631 0.030 2 382 36 36 PRO HD2 H 3.359 0.030 2 383 36 36 PRO HD3 H 3.708 0.030 2 384 36 36 PRO HG2 H 1.698 0.030 2 385 36 36 PRO HG3 H 1.900 0.030 2 386 36 36 PRO C C 177.598 0.300 1 387 36 36 PRO CA C 64.638 0.300 1 388 36 36 PRO CB C 30.777 0.300 1 389 36 36 PRO CD C 50.434 0.300 1 390 36 36 PRO CG C 27.654 0.300 1 391 37 37 GLU H H 8.763 0.030 1 392 37 37 GLU HA H 4.155 0.030 1 393 37 37 GLU HB2 H 2.048 0.030 2 394 37 37 GLU HB3 H 2.137 0.030 2 395 37 37 GLU HG2 H 2.391 0.030 2 396 37 37 GLU HG3 H 2.426 0.030 2 397 37 37 GLU C C 176.377 0.300 1 398 37 37 GLU CA C 58.258 0.300 1 399 37 37 GLU CB C 28.755 0.300 1 400 37 37 GLU CG C 36.504 0.300 1 401 37 37 GLU N N 117.490 0.300 1 402 38 38 ALA H H 7.579 0.030 1 403 38 38 ALA HA H 4.348 0.030 1 404 38 38 ALA HB H 1.428 0.030 1 405 38 38 ALA C C 178.060 0.300 1 406 38 38 ALA CA C 52.332 0.300 1 407 38 38 ALA CB C 19.921 0.300 1 408 38 38 ALA N N 120.230 0.300 1 409 39 39 GLU H H 7.501 0.030 1 410 39 39 GLU HA H 4.960 0.030 1 411 39 39 GLU HB2 H 1.912 0.030 2 412 39 39 GLU HB3 H 2.340 0.030 2 413 39 39 GLU HG2 H 1.959 0.030 2 414 39 39 GLU HG3 H 2.134 0.030 2 415 39 39 GLU C C 175.624 0.300 1 416 39 39 GLU CA C 55.278 0.300 1 417 39 39 GLU CB C 33.053 0.300 1 418 39 39 GLU CG C 36.708 0.300 1 419 39 39 GLU N N 118.305 0.300 1 420 40 40 LEU H H 8.133 0.030 1 421 40 40 LEU HA H 4.720 0.030 1 422 40 40 LEU HB2 H 1.321 0.030 2 423 40 40 LEU HB3 H 1.462 0.030 2 424 40 40 LEU HD1 H 0.722 0.030 1 425 40 40 LEU HD2 H 0.688 0.030 1 426 40 40 LEU HG H 1.269 0.030 1 427 40 40 LEU C C 173.623 0.300 1 428 40 40 LEU CA C 51.709 0.300 1 429 40 40 LEU CB C 43.964 0.300 1 430 40 40 LEU CD1 C 24.160 0.300 2 431 40 40 LEU CD2 C 23.570 0.300 2 432 40 40 LEU CG C 26.140 0.300 1 433 40 40 LEU N N 122.114 0.300 1 434 41 41 PRO HA H 4.726 0.030 1 435 41 41 PRO HB2 H 1.992 0.030 2 436 41 41 PRO HB3 H 2.297 0.030 2 437 41 41 PRO HD2 H 3.638 0.030 2 438 41 41 PRO HD3 H 3.939 0.030 2 439 41 41 PRO HG2 H 2.072 0.030 2 440 41 41 PRO HG3 H 2.216 0.030 2 441 41 41 PRO C C 176.762 0.300 1 442 41 41 PRO CA C 62.021 0.300 1 443 41 41 PRO CB C 31.652 0.300 1 444 41 41 PRO CD C 50.245 0.300 1 445 41 41 PRO CG C 27.385 0.300 1 446 42 42 LEU H H 8.755 0.030 1 447 42 42 LEU HA H 5.000 0.030 1 448 42 42 LEU HB2 H 1.440 0.030 2 449 42 42 LEU HB3 H 1.946 0.030 2 450 42 42 LEU HD1 H 1.011 0.030 1 451 42 42 LEU HD2 H 0.909 0.030 1 452 42 42 LEU HG H 2.063 0.030 1 453 42 42 LEU C C 177.897 0.300 1 454 42 42 LEU CA C 53.357 0.300 1 455 42 42 LEU CB C 46.076 0.300 1 456 42 42 LEU CD1 C 26.600 0.300 2 457 42 42 LEU CD2 C 23.990 0.300 2 458 42 42 LEU CG C 26.512 0.300 1 459 42 42 LEU N N 118.750 0.300 1 460 43 43 THR H H 8.362 0.030 1 461 43 43 THR HA H 4.610 0.030 1 462 43 43 THR HB H 3.751 0.030 1 463 43 43 THR HG2 H 1.213 0.030 1 464 43 43 THR C C 172.751 0.300 1 465 43 43 THR CA C 61.240 0.300 1 466 43 43 THR CB C 71.025 0.300 1 467 43 43 THR CG2 C 21.403 0.300 1 468 43 43 THR N N 119.591 0.300 1 469 44 44 ALA H H 8.490 0.030 1 470 44 44 ALA HA H 3.340 0.030 1 471 44 44 ALA HB H 1.236 0.030 1 472 44 44 ALA C C 178.022 0.300 1 473 44 44 ALA CA C 53.748 0.300 1 474 44 44 ALA CB C 18.050 0.300 1 475 44 44 ALA N N 128.802 0.300 1 476 45 45 GLY H H 8.767 0.030 1 477 45 45 GLY HA2 H 3.356 0.030 2 478 45 45 GLY HA3 H 4.133 0.030 2 479 45 45 GLY C C 173.748 0.300 1 480 45 45 GLY CA C 45.135 0.300 1 481 45 45 GLY N N 109.305 0.300 1 482 46 46 LYS H H 7.756 0.030 1 483 46 46 LYS HA H 4.466 0.030 1 484 46 46 LYS HB2 H 1.963 0.030 2 485 46 46 LYS HB3 H 2.062 0.030 2 486 46 46 LYS HD2 H 1.675 0.030 1 487 46 46 LYS HD3 H 1.675 0.030 1 488 46 46 LYS HE2 H 2.973 0.030 2 489 46 46 LYS HE3 H 3.022 0.030 2 490 46 46 LYS HG2 H 1.286 0.030 2 491 46 46 LYS HG3 H 1.464 0.030 2 492 46 46 LYS C C 176.224 0.300 1 493 46 46 LYS CA C 54.756 0.300 1 494 46 46 LYS CB C 32.861 0.300 1 495 46 46 LYS CD C 28.625 0.300 1 496 46 46 LYS CE C 42.453 0.300 1 497 46 46 LYS CG C 25.537 0.300 1 498 46 46 LYS N N 119.405 0.300 1 499 47 47 TYR H H 8.322 0.030 1 500 47 47 TYR HA H 5.338 0.030 1 501 47 47 TYR HB2 H 2.805 0.030 2 502 47 47 TYR HB3 H 2.896 0.030 2 503 47 47 TYR HD1 H 7.129 0.030 1 504 47 47 TYR HD2 H 7.129 0.030 1 505 47 47 TYR HE1 H 6.709 0.030 1 506 47 47 TYR HE2 H 6.709 0.030 1 507 47 47 TYR C C 174.873 0.300 1 508 47 47 TYR CA C 57.508 0.300 1 509 47 47 TYR CB C 40.523 0.300 1 510 47 47 TYR CD1 C 132.630 0.300 1 511 47 47 TYR CD2 C 132.630 0.300 1 512 47 47 TYR CE1 C 117.870 0.300 1 513 47 47 TYR CE2 C 117.870 0.300 1 514 47 47 TYR N N 120.744 0.300 1 515 48 48 LEU H H 8.672 0.030 1 516 48 48 LEU HA H 4.312 0.030 1 517 48 48 LEU HB2 H 1.796 0.030 2 518 48 48 LEU HB3 H 1.867 0.030 2 519 48 48 LEU HD1 H 0.672 0.030 1 520 48 48 LEU HD2 H 0.695 0.030 1 521 48 48 LEU HG H 1.217 0.030 1 522 48 48 LEU C C 172.623 0.300 1 523 48 48 LEU CA C 55.898 0.300 1 524 48 48 LEU CB C 42.752 0.300 1 525 48 48 LEU CD1 C 28.328 0.300 2 526 48 48 LEU CD2 C 26.031 0.300 2 527 48 48 LEU CG C 27.136 0.300 1 528 48 48 LEU N N 115.517 0.300 1 529 49 49 TYR H H 9.132 0.030 1 530 49 49 TYR HA H 5.545 0.030 1 531 49 49 TYR HB2 H 2.678 0.030 2 532 49 49 TYR HB3 H 2.822 0.030 2 533 49 49 TYR HD1 H 6.837 0.030 1 534 49 49 TYR HD2 H 6.837 0.030 1 535 49 49 TYR HE1 H 6.694 0.030 1 536 49 49 TYR HE2 H 6.694 0.030 1 537 49 49 TYR C C 176.441 0.300 1 538 49 49 TYR CA C 56.376 0.300 1 539 49 49 TYR CB C 41.425 0.300 1 540 49 49 TYR CD1 C 132.505 0.300 1 541 49 49 TYR CD2 C 132.505 0.300 1 542 49 49 TYR CE1 C 117.873 0.300 1 543 49 49 TYR CE2 C 117.873 0.300 1 544 49 49 TYR N N 117.230 0.300 1 545 50 50 VAL H H 8.632 0.030 1 546 50 50 VAL HA H 5.271 0.030 1 547 50 50 VAL HB H 1.791 0.030 1 548 50 50 VAL HG1 H 0.607 0.030 1 549 50 50 VAL HG2 H 0.433 0.030 1 550 50 50 VAL C C 174.779 0.300 1 551 50 50 VAL CA C 60.014 0.300 1 552 50 50 VAL CB C 35.551 0.300 1 553 50 50 VAL CG1 C 21.154 0.300 2 554 50 50 VAL CG2 C 20.620 0.300 2 555 50 50 VAL N N 113.977 0.300 1 556 51 51 TYR H H 8.776 0.030 1 557 51 51 TYR HA H 4.861 0.030 1 558 51 51 TYR HB2 H 2.589 0.030 2 559 51 51 TYR HB3 H 2.776 0.030 2 560 51 51 TYR HD1 H 6.967 0.030 1 561 51 51 TYR HD2 H 6.967 0.030 1 562 51 51 TYR HE1 H 6.708 0.030 1 563 51 51 TYR HE2 H 6.708 0.030 1 564 51 51 TYR C C 176.863 0.300 1 565 51 51 TYR CA C 56.495 0.300 1 566 51 51 TYR CB C 39.871 0.300 1 567 51 51 TYR CD1 C 132.686 0.300 1 568 51 51 TYR CD2 C 132.686 0.300 1 569 51 51 TYR CE1 C 118.132 0.300 1 570 51 51 TYR CE2 C 118.132 0.300 1 571 51 51 TYR N N 123.520 0.300 1 572 52 52 GLY H H 9.361 0.030 1 573 52 52 GLY HA2 H 3.955 0.030 2 574 52 52 GLY HA3 H 4.248 0.030 2 575 52 52 GLY C C 172.508 0.300 1 576 52 52 GLY CA C 46.081 0.300 1 577 52 52 GLY N N 111.895 0.300 1 578 53 53 ASP H H 8.289 0.030 1 579 53 53 ASP HA H 5.143 0.030 1 580 53 53 ASP HB2 H 2.501 0.030 2 581 53 53 ASP HB3 H 2.874 0.030 2 582 53 53 ASP C C 176.577 0.300 1 583 53 53 ASP CA C 52.910 0.300 1 584 53 53 ASP CB C 43.798 0.300 1 585 53 53 ASP N N 119.095 0.300 1 586 54 54 MET H H 8.695 0.030 1 587 54 54 MET HA H 3.934 0.030 1 588 54 54 MET HB2 H 1.494 0.030 1 589 54 54 MET HB3 H 1.494 0.030 1 590 54 54 MET HE H 1.998 0.030 1 591 54 54 MET HG2 H 1.943 0.030 2 592 54 54 MET HG3 H 2.436 0.030 2 593 54 54 MET C C 175.678 0.300 1 594 54 54 MET CA C 56.179 0.300 1 595 54 54 MET CB C 33.622 0.300 1 596 54 54 MET CE C 16.568 0.300 1 597 54 54 MET CG C 30.199 0.300 1 598 54 54 MET N N 121.821 0.300 1 599 55 55 ASP H H 8.912 0.030 1 600 55 55 ASP HA H 4.622 0.030 1 601 55 55 ASP HB2 H 2.785 0.030 2 602 55 55 ASP HB3 H 3.214 0.030 2 603 55 55 ASP C C 177.981 0.300 1 604 55 55 ASP CA C 52.837 0.300 1 605 55 55 ASP CB C 41.300 0.300 1 606 55 55 ASP N N 124.225 0.300 1 607 56 56 GLU H H 8.762 0.030 1 608 56 56 GLU HA H 4.098 0.030 1 609 56 56 GLU HB2 H 2.015 0.030 2 610 56 56 GLU HB3 H 2.076 0.030 2 611 56 56 GLU HG2 H 2.315 0.030 1 612 56 56 GLU HG3 H 2.315 0.030 1 613 56 56 GLU C C 176.815 0.300 1 614 56 56 GLU CA C 58.389 0.300 1 615 56 56 GLU CB C 29.463 0.300 1 616 56 56 GLU CG C 36.220 0.300 1 617 56 56 GLU N N 116.966 0.300 1 618 57 57 ASP H H 8.405 0.030 1 619 57 57 ASP HA H 4.791 0.030 1 620 57 57 ASP HB2 H 2.847 0.030 2 621 57 57 ASP HB3 H 3.026 0.030 2 622 57 57 ASP C C 175.698 0.300 1 623 57 57 ASP CA C 54.265 0.300 1 624 57 57 ASP CB C 42.113 0.300 1 625 58 58 GLY H H 8.025 0.030 1 626 58 58 GLY HA2 H 3.687 0.030 2 627 58 58 GLY HA3 H 3.981 0.030 2 628 58 58 GLY C C 173.895 0.300 1 629 58 58 GLY CA C 45.764 0.300 1 630 58 58 GLY N N 107.178 0.300 1 631 59 59 PHE H H 8.659 0.030 1 632 59 59 PHE HA H 5.009 0.030 1 633 59 59 PHE HB2 H 2.760 0.030 2 634 59 59 PHE HB3 H 3.374 0.030 2 635 59 59 PHE HD1 H 6.992 0.030 1 636 59 59 PHE HD2 H 6.992 0.030 1 637 59 59 PHE HE1 H 7.224 0.030 1 638 59 59 PHE HE2 H 7.224 0.030 1 639 59 59 PHE HZ H 6.968 0.030 1 640 59 59 PHE C C 176.094 0.300 1 641 59 59 PHE CA C 57.543 0.300 1 642 59 59 PHE CB C 41.936 0.300 1 643 59 59 PHE CD1 C 131.874 0.300 1 644 59 59 PHE CD2 C 131.874 0.300 1 645 59 59 PHE CE1 C 131.031 0.300 1 646 59 59 PHE CE2 C 131.031 0.300 1 647 59 59 PHE CZ C 129.926 0.300 1 648 59 59 PHE N N 120.272 0.300 1 649 60 60 TYR H H 9.389 0.030 1 650 60 60 TYR HA H 4.996 0.030 1 651 60 60 TYR HB2 H 2.575 0.030 2 652 60 60 TYR HB3 H 3.128 0.030 2 653 60 60 TYR HD1 H 6.931 0.030 1 654 60 60 TYR HD2 H 6.931 0.030 1 655 60 60 TYR HE1 H 6.847 0.030 1 656 60 60 TYR HE2 H 6.847 0.030 1 657 60 60 TYR C C 176.690 0.300 1 658 60 60 TYR CA C 56.708 0.300 1 659 60 60 TYR CB C 42.379 0.300 1 660 60 60 TYR CD1 C 132.673 0.300 1 661 60 60 TYR CD2 C 132.673 0.300 1 662 60 60 TYR CE1 C 117.953 0.300 1 663 60 60 TYR CE2 C 117.953 0.300 1 664 60 60 TYR N N 117.679 0.300 1 665 61 61 GLU H H 9.261 0.030 1 666 61 61 GLU HA H 4.246 0.030 1 667 61 61 GLU HB2 H 1.295 0.030 2 668 61 61 GLU HB3 H 2.025 0.030 2 669 61 61 GLU HG2 H 1.956 0.030 2 670 61 61 GLU HG3 H 2.428 0.030 2 671 61 61 GLU C C 175.373 0.300 1 672 61 61 GLU CA C 57.149 0.300 1 673 61 61 GLU CB C 28.600 0.300 1 674 61 61 GLU CG C 36.242 0.300 1 675 61 61 GLU N N 122.033 0.300 1 676 62 62 GLY H H 8.895 0.030 1 677 62 62 GLY HA2 H 3.706 0.030 2 678 62 62 GLY HA3 H 5.668 0.030 2 679 62 62 GLY C C 173.956 0.300 1 680 62 62 GLY CA C 44.490 0.300 1 681 62 62 GLY N N 112.308 0.300 1 682 63 63 GLU H H 9.397 0.030 1 683 63 63 GLU HA H 5.462 0.030 1 684 63 63 GLU HB2 H 2.258 0.030 2 685 63 63 GLU HB3 H 2.306 0.030 2 686 63 63 GLU HG2 H 2.784 0.030 2 687 63 63 GLU HG3 H 2.040 0.030 2 688 63 63 GLU C C 175.413 0.300 1 689 63 63 GLU CA C 55.329 0.300 1 690 63 63 GLU CB C 36.409 0.300 1 691 63 63 GLU CG C 36.420 0.300 1 692 63 63 GLU N N 122.904 0.300 1 693 64 64 LEU H H 9.093 0.030 1 694 64 64 LEU HA H 4.653 0.030 1 695 64 64 LEU HB2 H 1.886 0.030 2 696 64 64 LEU HB3 H 2.301 0.030 2 697 64 64 LEU HD1 H 1.039 0.030 1 698 64 64 LEU HD2 H 1.119 0.030 1 699 64 64 LEU HG H 1.909 0.030 1 700 64 64 LEU C C 179.587 0.300 1 701 64 64 LEU CA C 54.359 0.300 1 702 64 64 LEU CB C 41.755 0.300 1 703 64 64 LEU CD1 C 21.988 0.300 2 704 64 64 LEU CD2 C 25.521 0.300 2 705 64 64 LEU CG C 26.944 0.300 1 706 64 64 LEU N N 123.968 0.300 1 707 65 65 LEU H H 9.095 0.030 1 708 65 65 LEU HA H 4.127 0.030 1 709 65 65 LEU HB2 H 1.674 0.030 2 710 65 65 LEU HB3 H 1.818 0.030 2 711 65 65 LEU HD1 H 0.641 0.030 1 712 65 65 LEU HD2 H 0.839 0.030 1 713 65 65 LEU HG H 1.808 0.030 1 714 65 65 LEU C C 177.864 0.300 1 715 65 65 LEU CA C 58.274 0.300 1 716 65 65 LEU CB C 39.965 0.300 1 717 65 65 LEU CD1 C 22.537 0.300 2 718 65 65 LEU CD2 C 25.500 0.300 2 719 65 65 LEU CG C 27.920 0.300 1 720 65 65 LEU N N 120.348 0.300 1 721 66 66 ASP H H 7.611 0.030 1 722 66 66 ASP HA H 4.582 0.030 1 723 66 66 ASP HB2 H 2.603 0.030 2 724 66 66 ASP HB3 H 3.097 0.030 2 725 66 66 ASP C C 177.544 0.300 1 726 66 66 ASP CA C 53.535 0.300 1 727 66 66 ASP CB C 40.378 0.300 1 728 66 66 ASP N N 114.499 0.300 1 729 67 67 GLY H H 8.095 0.030 1 730 67 67 GLY HA2 H 3.731 0.030 2 731 67 67 GLY HA3 H 4.404 0.030 2 732 67 67 GLY C C 174.803 0.300 1 733 67 67 GLY CA C 44.900 0.300 1 734 67 67 GLY N N 108.346 0.300 1 735 68 68 GLN H H 8.154 0.030 1 736 68 68 GLN HA H 4.079 0.030 1 737 68 68 GLN HB2 H 1.921 0.030 2 738 68 68 GLN HB3 H 2.111 0.030 2 739 68 68 GLN HE21 H 6.730 0.030 2 740 68 68 GLN HE22 H 8.305 0.030 2 741 68 68 GLN HG2 H 2.199 0.030 2 742 68 68 GLN HG3 H 2.555 0.030 2 743 68 68 GLN C C 175.262 0.300 1 744 68 68 GLN CA C 58.101 0.300 1 745 68 68 GLN CB C 29.245 0.300 1 746 68 68 GLN CG C 34.240 0.300 1 747 68 68 GLN N N 122.465 0.300 1 748 68 68 GLN NE2 N 112.494 0.300 1 749 69 69 ARG H H 8.478 0.030 1 750 69 69 ARG HA H 5.395 0.030 1 751 69 69 ARG HB2 H 1.533 0.030 2 752 69 69 ARG HB3 H 1.838 0.030 2 753 69 69 ARG HD2 H 1.664 0.030 2 754 69 69 ARG HD3 H 2.662 0.030 2 755 69 69 ARG HE H 7.145 0.030 1 756 69 69 ARG HG2 H 1.399 0.030 2 757 69 69 ARG HG3 H 1.901 0.030 2 758 69 69 ARG C C 176.602 0.300 1 759 69 69 ARG CA C 55.418 0.300 1 760 69 69 ARG CB C 33.858 0.300 1 761 69 69 ARG CD C 43.123 0.300 1 762 69 69 ARG CG C 28.120 0.300 1 763 69 69 ARG N N 123.372 0.300 1 764 69 69 ARG NE N 86.072 0.300 1 765 70 70 GLY H H 8.188 0.030 1 766 70 70 GLY HA2 H 3.808 0.030 2 767 70 70 GLY HA3 H 4.184 0.030 2 768 70 70 GLY C C 170.877 0.300 1 769 70 70 GLY CA C 45.437 0.300 1 770 70 70 GLY N N 108.854 0.300 1 771 71 71 LEU H H 8.855 0.030 1 772 71 71 LEU HA H 5.221 0.030 1 773 71 71 LEU HB2 H 1.206 0.030 2 774 71 71 LEU HB3 H 1.418 0.030 2 775 71 71 LEU HD1 H 0.414 0.030 1 776 71 71 LEU HD2 H 0.756 0.030 1 777 71 71 LEU HG H 1.660 0.030 1 778 71 71 LEU C C 178.126 0.300 1 779 71 71 LEU CA C 54.900 0.300 1 780 71 71 LEU CB C 43.762 0.300 1 781 71 71 LEU CD1 C 25.120 0.300 2 782 71 71 LEU CD2 C 22.384 0.300 2 783 71 71 LEU CG C 26.973 0.300 1 784 71 71 LEU N N 119.539 0.300 1 785 72 72 VAL H H 9.479 0.030 1 786 72 72 VAL HA H 5.058 0.030 1 787 72 72 VAL HB H 2.016 0.030 1 788 72 72 VAL HG1 H 1.003 0.030 1 789 72 72 VAL HG2 H 1.021 0.030 1 790 72 72 VAL C C 173.768 0.300 1 791 72 72 VAL CA C 58.154 0.300 1 792 72 72 VAL CB C 36.728 0.300 1 793 72 72 VAL CG1 C 21.878 0.300 2 794 72 72 VAL CG2 C 22.650 0.300 2 795 72 72 VAL N N 118.914 0.300 1 796 73 73 PRO HA H 4.024 0.030 1 797 73 73 PRO HB2 H 1.511 0.030 2 798 73 73 PRO HB3 H 1.820 0.030 2 799 73 73 PRO HD2 H 3.362 0.030 2 800 73 73 PRO HD3 H 3.938 0.030 2 801 73 73 PRO HG2 H 1.213 0.030 2 802 73 73 PRO HG3 H 1.387 0.030 2 803 73 73 PRO CA C 63.073 0.300 1 804 73 73 PRO CB C 31.385 0.300 1 805 73 73 PRO CD C 51.765 0.300 1 806 73 73 PRO CG C 27.469 0.300 1 807 74 74 SER H H 8.379 0.030 1 808 74 74 SER HA H 4.068 0.030 1 809 74 74 SER HB2 H 3.445 0.030 2 810 74 74 SER HB3 H 3.746 0.030 2 811 74 74 SER C C 175.739 0.300 1 812 74 74 SER CA C 61.398 0.300 1 813 74 74 SER CB C 63.262 0.300 1 814 74 74 SER N N 119.172 0.300 1 815 75 75 ASN H H 8.489 0.030 1 816 75 75 ASN HA H 4.711 0.030 1 817 75 75 ASN HB2 H 2.683 0.030 2 818 75 75 ASN HB3 H 2.793 0.030 2 819 75 75 ASN HD21 H 6.641 0.030 2 820 75 75 ASN HD22 H 7.391 0.030 2 821 75 75 ASN C C 175.349 0.300 1 822 75 75 ASN CA C 54.253 0.300 1 823 75 75 ASN CB C 37.130 0.300 1 824 75 75 ASN N N 115.558 0.300 1 825 75 75 ASN ND2 N 112.850 0.300 1 826 76 76 PHE H H 7.948 0.030 1 827 76 76 PHE HA H 4.643 0.030 1 828 76 76 PHE HB2 H 2.974 0.030 2 829 76 76 PHE HB3 H 3.443 0.030 2 830 76 76 PHE HD1 H 6.969 0.030 1 831 76 76 PHE HD2 H 6.969 0.030 1 832 76 76 PHE HE1 H 6.979 0.030 1 833 76 76 PHE HE2 H 6.979 0.030 1 834 76 76 PHE HZ H 7.129 0.030 1 835 76 76 PHE C C 175.319 0.300 1 836 76 76 PHE CA C 57.790 0.300 1 837 76 76 PHE CB C 39.523 0.300 1 838 76 76 PHE CD1 C 129.900 0.300 1 839 76 76 PHE CD2 C 129.900 0.300 1 840 76 76 PHE CE1 C 131.395 0.300 1 841 76 76 PHE CE2 C 131.395 0.300 1 842 76 76 PHE CZ C 129.850 0.300 1 843 76 76 PHE N N 116.036 0.300 1 844 77 77 VAL H H 7.317 0.030 1 845 77 77 VAL HA H 5.053 0.030 1 846 77 77 VAL HB H 1.705 0.030 1 847 77 77 VAL HG1 H 0.667 0.030 1 848 77 77 VAL HG2 H 0.736 0.030 1 849 77 77 VAL C C 173.128 0.300 1 850 77 77 VAL CA C 59.266 0.300 1 851 77 77 VAL CB C 36.001 0.300 1 852 77 77 VAL CG1 C 23.145 0.300 2 853 77 77 VAL CG2 C 18.510 0.300 2 854 77 77 VAL N N 110.712 0.300 1 855 78 78 ASP H H 8.403 0.030 1 856 78 78 ASP HA H 5.053 0.030 1 857 78 78 ASP HB2 H 2.245 0.030 2 858 78 78 ASP HB3 H 2.522 0.030 2 859 78 78 ASP C C 175.757 0.300 1 860 78 78 ASP CA C 52.685 0.300 1 861 78 78 ASP CB C 44.225 0.300 1 862 78 78 ASP N N 119.544 0.300 1 863 79 79 PHE H H 8.938 0.030 1 864 79 79 PHE HA H 4.760 0.030 1 865 79 79 PHE HB2 H 2.955 0.030 2 866 79 79 PHE HB3 H 3.047 0.030 2 867 79 79 PHE HD1 H 7.098 0.030 1 868 79 79 PHE HD2 H 7.098 0.030 1 869 79 79 PHE HE1 H 6.711 0.030 1 870 79 79 PHE HE2 H 6.711 0.030 1 871 79 79 PHE HZ H 6.614 0.030 1 872 79 79 PHE C C 176.524 0.300 1 873 79 79 PHE CA C 57.744 0.300 1 874 79 79 PHE CB C 38.627 0.300 1 875 79 79 PHE CD1 C 130.735 0.300 1 876 79 79 PHE CD2 C 130.735 0.300 1 877 79 79 PHE CE1 C 130.552 0.300 1 878 79 79 PHE CE2 C 130.552 0.300 1 879 79 79 PHE CZ C 129.454 0.300 1 880 79 79 PHE N N 122.765 0.300 1 881 80 80 VAL H H 8.311 0.030 1 882 80 80 VAL HA H 4.106 0.030 1 883 80 80 VAL HB H 1.897 0.030 1 884 80 80 VAL HG1 H 0.853 0.030 1 885 80 80 VAL HG2 H 0.949 0.030 1 886 80 80 VAL C C 176.136 0.300 1 887 80 80 VAL CA C 62.659 0.300 1 888 80 80 VAL CB C 32.662 0.300 1 889 80 80 VAL CG1 C 21.510 0.300 2 890 80 80 VAL CG2 C 21.534 0.300 2 891 80 80 VAL N N 122.750 0.300 1 892 81 81 GLN H H 8.774 0.030 1 893 81 81 GLN HA H 4.432 0.030 1 894 81 81 GLN HB2 H 2.014 0.030 2 895 81 81 GLN HB3 H 2.169 0.030 2 896 81 81 GLN HE21 H 6.885 0.030 2 897 81 81 GLN HE22 H 7.575 0.030 2 898 81 81 GLN HG2 H 2.412 0.030 1 899 81 81 GLN HG3 H 2.412 0.030 1 900 81 81 GLN C C 175.579 0.300 1 901 81 81 GLN CA C 55.856 0.300 1 902 81 81 GLN CB C 29.815 0.300 1 903 81 81 GLN CG C 33.884 0.300 1 904 81 81 GLN N N 125.007 0.300 1 905 81 81 GLN NE2 N 112.538 0.300 1 906 82 82 ASP H H 8.481 0.030 1 907 82 82 ASP HA H 4.606 0.030 1 908 82 82 ASP HB2 H 2.696 0.030 2 909 82 82 ASP HB3 H 2.730 0.030 2 910 82 82 ASP C C 176.165 0.300 1 911 82 82 ASP CA C 54.590 0.300 1 912 82 82 ASP CB C 41.299 0.300 1 913 82 82 ASP N N 121.685 0.300 1 914 83 83 ASN H H 8.494 0.030 1 915 83 83 ASN HA H 4.630 0.030 1 916 83 83 ASN HB2 H 2.805 0.030 1 917 83 83 ASN HB3 H 2.805 0.030 1 918 83 83 ASN HD21 H 6.935 0.030 2 919 83 83 ASN HD22 H 7.621 0.030 2 920 83 83 ASN C C 175.701 0.300 1 921 83 83 ASN CA C 53.965 0.300 1 922 83 83 ASN CB C 38.919 0.300 1 923 83 83 ASN N N 118.722 0.300 1 924 83 83 ASN ND2 N 113.049 0.300 1 925 84 84 GLU H H 8.410 0.030 1 926 84 84 GLU HA H 4.233 0.030 1 927 84 84 GLU HB2 H 2.003 0.030 2 928 84 84 GLU HB3 H 2.084 0.030 2 929 84 84 GLU HG2 H 2.258 0.030 2 930 84 84 GLU HG3 H 2.304 0.030 2 931 84 84 GLU C C 176.970 0.300 1 932 84 84 GLU CA C 57.398 0.300 1 933 84 84 GLU CB C 29.996 0.300 1 934 84 84 GLU CG C 36.401 0.300 1 935 84 84 GLU N N 120.395 0.300 1 936 85 85 SER H H 8.265 0.030 1 937 85 85 SER HA H 4.355 0.030 1 938 85 85 SER HB2 H 3.865 0.030 1 939 85 85 SER HB3 H 3.865 0.030 1 940 85 85 SER C C 174.997 0.300 1 941 85 85 SER CA C 59.085 0.300 1 942 85 85 SER CB C 63.431 0.300 1 943 85 85 SER N N 116.273 0.300 1 944 86 86 ARG H H 8.223 0.030 1 945 86 86 ARG HA H 4.301 0.030 1 946 86 86 ARG HB2 H 1.746 0.030 2 947 86 86 ARG HB3 H 1.849 0.030 2 948 86 86 ARG HD2 H 3.130 0.030 1 949 86 86 ARG HD3 H 3.130 0.030 1 950 86 86 ARG HE H 7.230 0.030 1 951 86 86 ARG HG2 H 1.585 0.030 1 952 86 86 ARG HG3 H 1.585 0.030 1 953 86 86 ARG C C 176.544 0.300 1 954 86 86 ARG CA C 56.549 0.300 1 955 86 86 ARG CB C 30.553 0.300 1 956 86 86 ARG CD C 43.275 0.300 1 957 86 86 ARG CG C 27.239 0.300 1 958 86 86 ARG N N 122.612 0.300 1 959 86 86 ARG NE N 84.598 0.300 1 960 87 87 LEU H H 8.098 0.030 1 961 87 87 LEU HA H 4.286 0.030 1 962 87 87 LEU HB2 H 1.555 0.030 2 963 87 87 LEU HB3 H 1.619 0.030 2 964 87 87 LEU HD1 H 0.873 0.030 1 965 87 87 LEU HD2 H 0.820 0.030 1 966 87 87 LEU HG H 1.592 0.030 1 967 87 87 LEU C C 177.312 0.300 1 968 87 87 LEU CA C 55.308 0.300 1 969 87 87 LEU CB C 42.275 0.300 1 970 87 87 LEU CD1 C 25.050 0.300 2 971 87 87 LEU CD2 C 23.406 0.300 2 972 87 87 LEU CG C 27.020 0.300 1 973 87 87 LEU N N 122.190 0.300 1 974 88 88 ALA H H 8.160 0.030 1 975 88 88 ALA HA H 4.307 0.030 1 976 88 88 ALA HB H 1.392 0.030 1 977 88 88 ALA C C 177.849 0.300 1 978 88 88 ALA CA C 52.702 0.300 1 979 88 88 ALA CB C 19.270 0.300 1 980 88 88 ALA N N 124.224 0.300 1 981 89 89 SER H H 8.201 0.030 1 982 89 89 SER HA H 4.499 0.030 1 983 89 89 SER HB2 H 3.867 0.030 2 984 89 89 SER HB3 H 3.921 0.030 2 985 89 89 SER C C 175.029 0.300 1 986 89 89 SER CA C 58.377 0.300 1 987 89 89 SER CB C 63.825 0.300 1 988 89 89 SER N N 114.555 0.300 1 989 90 90 THR H H 8.145 0.030 1 990 90 90 THR HA H 4.435 0.030 1 991 90 90 THR HB H 4.322 0.030 1 992 90 90 THR HG2 H 1.194 0.030 1 993 90 90 THR C C 174.620 0.300 1 994 90 90 THR CA C 61.776 0.300 1 995 90 90 THR CB C 69.778 0.300 1 996 90 90 THR CG2 C 21.623 0.300 1 997 90 90 THR N N 115.082 0.300 1 998 91 91 SER H H 8.264 0.030 1 999 91 91 SER HA H 4.526 0.030 1 1000 91 91 SER HB2 H 3.870 0.030 1 1001 91 91 SER HB3 H 3.870 0.030 1 1002 91 91 SER C C 174.461 0.300 1 1003 91 91 SER CA C 58.412 0.300 1 1004 91 91 SER CB C 64.023 0.300 1 1005 91 91 SER N N 117.654 0.300 1 1006 92 92 GLY H H 8.214 0.030 1 1007 92 92 GLY HA2 H 4.130 0.030 1 1008 92 92 GLY HA3 H 4.130 0.030 1 1009 92 92 GLY C C 171.747 0.300 1 1010 92 92 GLY CA C 44.752 0.300 1 1011 92 92 GLY N N 110.663 0.300 1 1012 93 93 PRO HA H 4.459 0.030 1 1013 93 93 PRO HB2 H 1.960 0.030 2 1014 93 93 PRO HB3 H 2.264 0.030 2 1015 93 93 PRO HD2 H 3.562 0.030 2 1016 93 93 PRO HD3 H 3.608 0.030 2 1017 93 93 PRO C C 177.366 0.300 1 1018 93 93 PRO CA C 63.256 0.300 1 1019 93 93 PRO CB C 32.200 0.300 1 1020 93 93 PRO CD C 49.792 0.300 1 1021 93 93 PRO CG C 27.391 0.300 1 1022 94 94 SER H H 8.518 0.030 1 1023 94 94 SER HA H 4.499 0.030 1 1024 94 94 SER HB2 H 3.863 0.030 2 1025 94 94 SER HB3 H 3.922 0.030 2 1026 94 94 SER C C 174.661 0.300 1 1027 94 94 SER CA C 58.397 0.300 1 1028 94 94 SER CB C 63.780 0.300 1 1029 94 94 SER N N 116.399 0.300 1 1030 95 95 SER H H 8.315 0.030 1 1031 95 95 SER HA H 4.487 0.030 1 1032 95 95 SER HB2 H 3.893 0.030 1 1033 95 95 SER HB3 H 3.893 0.030 1 1034 95 95 SER C C 173.935 0.300 1 1035 95 95 SER CA C 58.543 0.300 1 1036 95 95 SER CB C 64.129 0.300 1 1037 95 95 SER N N 117.842 0.300 1 1038 96 96 GLY H H 8.040 0.030 1 1039 96 96 GLY HA2 H 3.795 0.030 1 1040 96 96 GLY HA3 H 3.795 0.030 1 1041 96 96 GLY C C 178.981 0.300 1 1042 96 96 GLY CA C 46.239 0.300 1 1043 96 96 GLY N N 116.850 0.300 1 stop_ save_