data_11275 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the RRM Domain in the Human Poly (ADP-ribose) Polymerase Family, Member 10 Variant ; _BMRB_accession_number 11275 _BMRB_flat_file_name bmr11275.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Zhao C. . . 2 Kigawa T. . . 3 Tochio N. . . 4 Koshiba S. . . 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" 521 "13C chemical shifts" 411 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-18 original author . stop_ _Original_release_date 2011-08-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the RRM Domain in the Human Poly (ADP-ribose) Polymerase Family, Member 10 Variant ; _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 Zhao C. . . 2 Kigawa T. . . 3 Tochio N. . . 4 Koshiba S. . . 5 Inoue M. . . 6 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 'poly (ADP-ribose) polymerase family, member 10 variant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RRM 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 'RRM domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GSSGSSGGVAVEVRGLPPAV PDELLTLYFENRRRSGGGPV LSWQRLGCGGVLTFREPADA ERVLAQADHELHGAQLSLRP APPRAPARLLLQGLPPGTSG PSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLY 9 VAL 10 ALA 11 VAL 12 GLU 13 VAL 14 ARG 15 GLY 16 LEU 17 PRO 18 PRO 19 ALA 20 VAL 21 PRO 22 ASP 23 GLU 24 LEU 25 LEU 26 THR 27 LEU 28 TYR 29 PHE 30 GLU 31 ASN 32 ARG 33 ARG 34 ARG 35 SER 36 GLY 37 GLY 38 GLY 39 PRO 40 VAL 41 LEU 42 SER 43 TRP 44 GLN 45 ARG 46 LEU 47 GLY 48 CYS 49 GLY 50 GLY 51 VAL 52 LEU 53 THR 54 PHE 55 ARG 56 GLU 57 PRO 58 ALA 59 ASP 60 ALA 61 GLU 62 ARG 63 VAL 64 LEU 65 ALA 66 GLN 67 ALA 68 ASP 69 HIS 70 GLU 71 LEU 72 HIS 73 GLY 74 ALA 75 GLN 76 LEU 77 SER 78 LEU 79 ARG 80 PRO 81 ALA 82 PRO 83 PRO 84 ARG 85 ALA 86 PRO 87 ALA 88 ARG 89 LEU 90 LEU 91 LEU 92 GLN 93 GLY 94 LEU 95 PRO 96 PRO 97 GLY 98 THR 99 SER 100 GLY 101 PRO 102 SER 103 SER 104 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 2DHX "Solution Structure Of The Rrm Domain In The Human Poly (Adp- Ribose) Polymerase Family, Member 10 Variant" 100.00 104 100.00 100.00 8.17e-64 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' . Escherichia coli . plasmid P050822-12 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.22mM RRM domain U-15N, {13C;} 20mM d-Tris-HCl {(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10%D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.22 mM '[U-13C; U-15N]' d-Tris-HCl 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_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20030801 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 0.9732 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.8 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 Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-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 7.0 0.05 pH pressure 1 0.001 atm temperature 296.0 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 $XWINNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-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 'RRM 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 7 7 GLY C C 174.247 0.300 1 2 7 7 GLY CA C 45.241 0.300 1 3 8 8 GLY H H 8.199 0.030 1 4 8 8 GLY HA2 H 3.969 0.030 2 5 8 8 GLY HA3 H 4.071 0.030 2 6 8 8 GLY C C 173.762 0.300 1 7 8 8 GLY CA C 45.135 0.300 1 8 8 8 GLY N N 108.131 0.300 1 9 9 9 VAL H H 8.150 0.030 1 10 9 9 VAL HA H 4.329 0.030 1 11 9 9 VAL HB H 2.199 0.030 1 12 9 9 VAL HG1 H 0.821 0.030 1 13 9 9 VAL HG2 H 0.895 0.030 1 14 9 9 VAL C C 174.513 0.300 1 15 9 9 VAL CA C 61.989 0.300 1 16 9 9 VAL CB C 34.151 0.300 1 17 9 9 VAL CG1 C 21.638 0.300 2 18 9 9 VAL CG2 C 19.980 0.300 2 19 9 9 VAL N N 115.266 0.300 1 20 10 10 ALA H H 8.385 0.030 1 21 10 10 ALA HA H 5.425 0.030 1 22 10 10 ALA HB H 1.241 0.030 1 23 10 10 ALA C C 177.105 0.300 1 24 10 10 ALA CA C 50.905 0.300 1 25 10 10 ALA CB C 21.222 0.300 1 26 10 10 ALA N N 128.172 0.300 1 27 11 11 VAL H H 9.565 0.030 1 28 11 11 VAL HA H 4.531 0.030 1 29 11 11 VAL HB H 2.093 0.030 1 30 11 11 VAL HG1 H 0.857 0.030 1 31 11 11 VAL HG2 H 0.928 0.030 1 32 11 11 VAL C C 174.028 0.300 1 33 11 11 VAL CA C 60.863 0.300 1 34 11 11 VAL CB C 35.845 0.300 1 35 11 11 VAL CG1 C 22.111 0.300 2 36 11 11 VAL CG2 C 21.230 0.300 2 37 11 11 VAL N N 121.992 0.300 1 38 12 12 GLU H H 9.549 0.030 1 39 12 12 GLU HA H 4.943 0.030 1 40 12 12 GLU HB2 H 1.826 0.030 2 41 12 12 GLU HB3 H 2.010 0.030 2 42 12 12 GLU HG2 H 2.258 0.030 2 43 12 12 GLU HG3 H 2.041 0.030 2 44 12 12 GLU C C 175.119 0.300 1 45 12 12 GLU CA C 55.409 0.300 1 46 12 12 GLU CB C 31.848 0.300 1 47 12 12 GLU CG C 36.792 0.300 1 48 12 12 GLU N N 126.569 0.300 1 49 13 13 VAL H H 9.236 0.030 1 50 13 13 VAL HA H 4.577 0.030 1 51 13 13 VAL HB H 2.101 0.030 1 52 13 13 VAL HG1 H 0.984 0.030 1 53 13 13 VAL HG2 H 0.827 0.030 1 54 13 13 VAL C C 175.361 0.300 1 55 13 13 VAL CA C 61.285 0.300 1 56 13 13 VAL CB C 34.431 0.300 1 57 13 13 VAL CG1 C 22.494 0.300 2 58 13 13 VAL CG2 C 21.733 0.300 2 59 13 13 VAL N N 126.195 0.300 1 60 14 14 ARG H H 9.090 0.030 1 61 14 14 ARG HA H 5.080 0.030 1 62 14 14 ARG HB2 H 2.013 0.030 2 63 14 14 ARG HB3 H 1.836 0.030 2 64 14 14 ARG HD2 H 3.141 0.030 2 65 14 14 ARG HD3 H 3.173 0.030 2 66 14 14 ARG HG2 H 1.686 0.030 2 67 14 14 ARG HG3 H 1.761 0.030 2 68 14 14 ARG C C 175.458 0.300 1 69 14 14 ARG CA C 55.163 0.300 1 70 14 14 ARG CB C 33.493 0.300 1 71 14 14 ARG CD C 43.443 0.300 1 72 14 14 ARG CG C 27.901 0.300 1 73 14 14 ARG N N 126.292 0.300 1 74 15 15 GLY H H 8.415 0.030 1 75 15 15 GLY HA2 H 3.777 0.030 2 76 15 15 GLY HA3 H 4.453 0.030 2 77 15 15 GLY C C 174.077 0.300 1 78 15 15 GLY CA C 45.346 0.300 1 79 15 15 GLY N N 108.661 0.300 1 80 16 16 LEU H H 7.530 0.030 1 81 16 16 LEU HA H 4.332 0.030 1 82 16 16 LEU HB2 H 1.764 0.030 2 83 16 16 LEU HB3 H 0.956 0.030 2 84 16 16 LEU HD1 H 0.799 0.030 1 85 16 16 LEU HD2 H 0.900 0.030 1 86 16 16 LEU HG H 1.541 0.030 1 87 16 16 LEU C C 173.374 0.300 1 88 16 16 LEU CA C 51.539 0.300 1 89 16 16 LEU CB C 44.197 0.300 1 90 16 16 LEU CD1 C 25.051 0.300 2 91 16 16 LEU CD2 C 27.339 0.300 2 92 16 16 LEU CG C 27.248 0.300 1 93 16 16 LEU N N 121.629 0.300 1 94 17 17 PRO HB2 H 2.528 0.030 2 95 17 17 PRO HB3 H 1.881 0.030 2 96 17 17 PRO HD2 H 3.367 0.030 2 97 17 17 PRO HD3 H 4.472 0.030 2 98 17 17 PRO HG2 H 2.026 0.030 2 99 17 17 PRO HG3 H 2.111 0.030 2 100 17 17 PRO CA C 61.099 0.300 1 101 17 17 PRO CB C 31.582 0.300 1 102 17 17 PRO CD C 50.949 0.300 1 103 17 17 PRO CG C 27.889 0.300 1 104 18 18 PRO HA H 4.328 0.030 1 105 18 18 PRO HB2 H 1.894 0.030 2 106 18 18 PRO HB3 H 2.343 0.030 2 107 18 18 PRO HD2 H 3.837 0.030 2 108 18 18 PRO HD3 H 3.966 0.030 2 109 18 18 PRO HG2 H 2.022 0.030 2 110 18 18 PRO HG3 H 2.083 0.030 2 111 18 18 PRO C C 177.081 0.300 1 112 18 18 PRO CA C 64.417 0.300 1 113 18 18 PRO CB C 31.819 0.300 1 114 18 18 PRO CD C 51.009 0.300 1 115 18 18 PRO CG C 27.407 0.300 1 116 19 19 ALA H H 7.641 0.030 1 117 19 19 ALA HA H 4.145 0.030 1 118 19 19 ALA HB H 1.397 0.030 1 119 19 19 ALA C C 178.341 0.300 1 120 19 19 ALA CA C 52.946 0.300 1 121 19 19 ALA CB C 19.178 0.300 1 122 19 19 ALA N N 114.751 0.300 1 123 20 20 VAL H H 7.448 0.030 1 124 20 20 VAL HA H 4.033 0.030 1 125 20 20 VAL HB H 1.980 0.030 1 126 20 20 VAL HG1 H 0.746 0.030 1 127 20 20 VAL HG2 H 0.833 0.030 1 128 20 20 VAL C C 173.714 0.300 1 129 20 20 VAL CA C 60.666 0.300 1 130 20 20 VAL CB C 32.009 0.300 1 131 20 20 VAL CG1 C 21.203 0.300 2 132 20 20 VAL CG2 C 22.304 0.300 2 133 20 20 VAL N N 120.111 0.300 1 134 21 21 PRO HA H 4.630 0.030 1 135 21 21 PRO HB2 H 2.022 0.030 2 136 21 21 PRO HB3 H 2.507 0.030 2 137 21 21 PRO HD2 H 3.453 0.030 2 138 21 21 PRO HD3 H 4.293 0.030 2 139 21 21 PRO HG2 H 2.066 0.030 2 140 21 21 PRO HG3 H 2.000 0.030 2 141 21 21 PRO C C 177.202 0.300 1 142 21 21 PRO CA C 62.517 0.300 1 143 21 21 PRO CB C 32.999 0.300 1 144 21 21 PRO CD C 51.584 0.300 1 145 21 21 PRO CG C 27.644 0.300 1 146 22 22 ASP H H 9.037 0.030 1 147 22 22 ASP HA H 4.183 0.030 1 148 22 22 ASP HB2 H 2.692 0.030 2 149 22 22 ASP HB3 H 2.863 0.030 2 150 22 22 ASP C C 178.026 0.300 1 151 22 22 ASP CA C 58.189 0.300 1 152 22 22 ASP CB C 41.058 0.300 1 153 22 22 ASP N N 123.088 0.300 1 154 23 23 GLU H H 9.277 0.030 1 155 23 23 GLU HA H 4.043 0.030 1 156 23 23 GLU HB2 H 1.924 0.030 2 157 23 23 GLU HB3 H 2.019 0.030 2 158 23 23 GLU HG2 H 2.281 0.030 1 159 23 23 GLU HG3 H 2.281 0.030 1 160 23 23 GLU C C 177.929 0.300 1 161 23 23 GLU CA C 59.667 0.300 1 162 23 23 GLU CB C 29.299 0.300 1 163 23 23 GLU CG C 36.371 0.300 1 164 23 23 GLU N N 117.154 0.300 1 165 24 24 LEU H H 6.786 0.030 1 166 24 24 LEU HA H 4.137 0.030 1 167 24 24 LEU HB2 H 1.540 0.030 2 168 24 24 LEU HB3 H 1.603 0.030 2 169 24 24 LEU HD1 H 0.829 0.030 1 170 24 24 LEU HD2 H 0.816 0.030 1 171 24 24 LEU HG H 1.607 0.030 1 172 24 24 LEU C C 178.850 0.300 1 173 24 24 LEU CA C 57.098 0.300 1 174 24 24 LEU CB C 41.469 0.300 1 175 24 24 LEU CD1 C 24.242 0.300 2 176 24 24 LEU CD2 C 23.769 0.300 2 177 24 24 LEU CG C 27.320 0.300 1 178 24 24 LEU N N 116.495 0.300 1 179 25 25 LEU H H 7.212 0.030 1 180 25 25 LEU HA H 3.841 0.030 1 181 25 25 LEU HB2 H 1.239 0.030 2 182 25 25 LEU HB3 H 1.556 0.030 2 183 25 25 LEU HD1 H 0.060 0.030 1 184 25 25 LEU HD2 H -0.011 0.030 1 185 25 25 LEU HG H 1.243 0.030 1 186 25 25 LEU C C 178.583 0.300 1 187 25 25 LEU CA C 57.731 0.300 1 188 25 25 LEU CB C 41.058 0.300 1 189 25 25 LEU CD1 C 23.871 0.300 2 190 25 25 LEU CD2 C 25.023 0.300 2 191 25 25 LEU CG C 26.924 0.300 1 192 25 25 LEU N N 120.659 0.300 1 193 26 26 THR H H 8.225 0.030 1 194 26 26 THR HA H 4.063 0.030 1 195 26 26 THR HB H 3.549 0.030 1 196 26 26 THR HG2 H 0.962 0.030 1 197 26 26 THR C C 175.943 0.300 1 198 26 26 THR CA C 67.693 0.300 1 199 26 26 THR CB C 67.502 0.300 1 200 26 26 THR CG2 C 21.740 0.300 1 201 26 26 THR N N 113.203 0.300 1 202 27 27 LEU H H 7.627 0.030 1 203 27 27 LEU HA H 4.049 0.030 1 204 27 27 LEU HB2 H 1.477 0.030 2 205 27 27 LEU HB3 H 1.880 0.030 2 206 27 27 LEU HD1 H 0.908 0.030 1 207 27 27 LEU HD2 H 0.881 0.030 1 208 27 27 LEU HG H 1.821 0.030 1 209 27 27 LEU C C 180.086 0.300 1 210 27 27 LEU CA C 58.048 0.300 1 211 27 27 LEU CB C 42.374 0.300 1 212 27 27 LEU CD1 C 23.789 0.300 2 213 27 27 LEU CD2 C 25.352 0.300 2 214 27 27 LEU CG C 27.004 0.300 1 215 27 27 LEU N N 120.312 0.300 1 216 28 28 TYR H H 7.472 0.030 1 217 28 28 TYR HA H 4.071 0.030 1 218 28 28 TYR HB2 H 2.786 0.030 2 219 28 28 TYR HB3 H 2.960 0.030 2 220 28 28 TYR HD1 H 5.991 0.030 1 221 28 28 TYR HD2 H 5.991 0.030 1 222 28 28 TYR HE1 H 6.268 0.030 1 223 28 28 TYR HE2 H 6.268 0.030 1 224 28 28 TYR C C 178.075 0.300 1 225 28 28 TYR CA C 61.848 0.300 1 226 28 28 TYR CB C 38.686 0.300 1 227 28 28 TYR CD1 C 132.400 0.300 1 228 28 28 TYR CD2 C 132.400 0.300 1 229 28 28 TYR CE1 C 118.269 0.300 1 230 28 28 TYR CE2 C 118.269 0.300 1 231 28 28 TYR N N 118.435 0.300 1 232 29 29 PHE H H 7.857 0.030 1 233 29 29 PHE HA H 4.281 0.030 1 234 29 29 PHE HB2 H 2.506 0.030 2 235 29 29 PHE HB3 H 3.256 0.030 2 236 29 29 PHE HD1 H 7.227 0.030 1 237 29 29 PHE HD2 H 7.227 0.030 1 238 29 29 PHE HE1 H 6.746 0.030 1 239 29 29 PHE HE2 H 6.746 0.030 1 240 29 29 PHE HZ H 6.779 0.030 1 241 29 29 PHE C C 174.537 0.300 1 242 29 29 PHE CA C 62.728 0.300 1 243 29 29 PHE CB C 39.160 0.300 1 244 29 29 PHE CD1 C 132.314 0.300 1 245 29 29 PHE CD2 C 132.314 0.300 1 246 29 29 PHE CE1 C 130.693 0.300 1 247 29 29 PHE CE2 C 130.693 0.300 1 248 29 29 PHE CZ C 128.865 0.300 1 249 29 29 PHE N N 116.740 0.300 1 250 30 30 GLU H H 7.689 0.030 1 251 30 30 GLU HA H 4.748 0.030 1 252 30 30 GLU HB2 H 1.914 0.030 1 253 30 30 GLU HB3 H 1.914 0.030 1 254 30 30 GLU HG2 H 2.507 0.030 2 255 30 30 GLU HG3 H 2.602 0.030 2 256 30 30 GLU C C 176.257 0.300 1 257 30 30 GLU CA C 56.218 0.300 1 258 30 30 GLU CB C 30.162 0.300 1 259 30 30 GLU CG C 37.780 0.300 1 260 30 30 GLU N N 113.346 0.300 1 261 31 31 ASN H H 7.202 0.030 1 262 31 31 ASN HA H 4.623 0.030 1 263 31 31 ASN HB2 H 2.739 0.030 2 264 31 31 ASN HB3 H 3.189 0.030 2 265 31 31 ASN HD21 H 6.990 0.030 2 266 31 31 ASN HD22 H 7.784 0.030 2 267 31 31 ASN C C 174.465 0.300 1 268 31 31 ASN CA C 52.102 0.300 1 269 31 31 ASN CB C 38.427 0.300 1 270 31 31 ASN N N 118.607 0.300 1 271 31 31 ASN ND2 N 112.559 0.300 1 272 32 32 ARG H H 8.531 0.030 1 273 32 32 ARG HA H 3.860 0.030 1 274 32 32 ARG HB2 H 1.921 0.030 2 275 32 32 ARG HB3 H 1.664 0.030 2 276 32 32 ARG HD2 H 3.132 0.030 1 277 32 32 ARG HD3 H 3.132 0.030 1 278 32 32 ARG HG2 H 1.481 0.030 2 279 32 32 ARG HG3 H 1.632 0.030 2 280 32 32 ARG C C 178.486 0.300 1 281 32 32 ARG CA C 58.822 0.300 1 282 32 32 ARG CB C 30.121 0.300 1 283 32 32 ARG CD C 43.279 0.300 1 284 32 32 ARG CG C 26.847 0.300 1 285 32 32 ARG N N 128.489 0.300 1 286 33 33 ARG H H 8.015 0.030 1 287 33 33 ARG HA H 4.034 0.030 1 288 33 33 ARG HB2 H 1.909 0.030 1 289 33 33 ARG HB3 H 1.909 0.030 1 290 33 33 ARG HD2 H 3.205 0.030 2 291 33 33 ARG HD3 H 3.244 0.030 2 292 33 33 ARG HG2 H 1.632 0.030 2 293 33 33 ARG HG3 H 1.696 0.030 2 294 33 33 ARG C C 177.711 0.300 1 295 33 33 ARG CA C 58.611 0.300 1 296 33 33 ARG CB C 30.039 0.300 1 297 33 33 ARG CD C 43.279 0.300 1 298 33 33 ARG CG C 27.572 0.300 1 299 33 33 ARG N N 117.227 0.300 1 300 34 34 ARG H H 7.621 0.030 1 301 34 34 ARG HA H 4.323 0.030 1 302 34 34 ARG HB2 H 1.526 0.030 2 303 34 34 ARG HB3 H 2.071 0.030 2 304 34 34 ARG HD2 H 3.134 0.030 2 305 34 34 ARG HD3 H 3.359 0.030 2 306 34 34 ARG HG2 H 1.648 0.030 2 307 34 34 ARG HG3 H 1.746 0.030 2 308 34 34 ARG C C 176.597 0.300 1 309 34 34 ARG CA C 57.907 0.300 1 310 34 34 ARG CB C 32.177 0.300 1 311 34 34 ARG CD C 44.183 0.300 1 312 34 34 ARG CG C 27.243 0.300 1 313 34 34 ARG N N 116.121 0.300 1 314 35 35 SER H H 7.986 0.030 1 315 35 35 SER HA H 4.511 0.030 1 316 35 35 SER HB2 H 1.698 0.030 2 317 35 35 SER HB3 H 3.403 0.030 2 318 35 35 SER C C 173.665 0.300 1 319 35 35 SER CA C 58.646 0.300 1 320 35 35 SER CB C 67.866 0.300 1 321 35 35 SER N N 110.552 0.300 1 322 36 36 GLY H H 7.495 0.030 1 323 36 36 GLY HA2 H 3.740 0.030 2 324 36 36 GLY HA3 H 4.152 0.030 2 325 36 36 GLY C C 174.658 0.300 1 326 36 36 GLY CA C 45.316 0.300 1 327 36 36 GLY N N 107.406 0.300 1 328 37 37 GLY H H 7.906 0.030 1 329 37 37 GLY HA2 H 3.683 0.030 2 330 37 37 GLY HA3 H 4.164 0.030 2 331 37 37 GLY C C 172.962 0.300 1 332 37 37 GLY CA C 44.783 0.300 1 333 37 37 GLY N N 108.263 0.300 1 334 38 38 GLY H H 8.022 0.030 1 335 38 38 GLY HA2 H 4.223 0.030 2 336 38 38 GLY HA3 H 3.861 0.030 2 337 38 38 GLY C C 169.764 0.300 1 338 38 38 GLY CA C 45.065 0.300 1 339 38 38 GLY N N 106.942 0.300 1 340 39 39 PRO HA H 4.266 0.030 1 341 39 39 PRO HB2 H 1.823 0.030 2 342 39 39 PRO HB3 H 2.360 0.030 2 343 39 39 PRO HD2 H 3.606 0.030 2 344 39 39 PRO HD3 H 3.699 0.030 2 345 39 39 PRO HG2 H 2.020 0.030 2 346 39 39 PRO HG3 H 2.208 0.030 2 347 39 39 PRO C C 176.887 0.300 1 348 39 39 PRO CA C 64.557 0.300 1 349 39 39 PRO CB C 32.530 0.300 1 350 39 39 PRO CD C 48.850 0.300 1 351 39 39 PRO CG C 27.736 0.300 1 352 40 40 VAL H H 9.728 0.030 1 353 40 40 VAL HA H 3.939 0.030 1 354 40 40 VAL HB H 1.973 0.030 1 355 40 40 VAL HG1 H 0.554 0.030 1 356 40 40 VAL HG2 H 0.742 0.030 1 357 40 40 VAL C C 176.766 0.300 1 358 40 40 VAL CA C 62.517 0.300 1 359 40 40 VAL CB C 33.986 0.300 1 360 40 40 VAL CG1 C 21.874 0.300 2 361 40 40 VAL CG2 C 22.819 0.300 2 362 40 40 VAL N N 128.418 0.300 1 363 41 41 LEU H H 9.117 0.030 1 364 41 41 LEU HA H 4.241 0.030 1 365 41 41 LEU HB2 H 1.197 0.030 2 366 41 41 LEU HB3 H 1.441 0.030 2 367 41 41 LEU HD1 H 0.868 0.030 1 368 41 41 LEU HD2 H 0.869 0.030 1 369 41 41 LEU HG H 1.396 0.030 1 370 41 41 LEU C C 177.057 0.300 1 371 41 41 LEU CA C 56.430 0.300 1 372 41 41 LEU CB C 43.707 0.300 1 373 41 41 LEU CD1 C 24.612 0.300 2 374 41 41 LEU CD2 C 24.612 0.300 2 375 41 41 LEU CG C 27.079 0.300 1 376 41 41 LEU N N 128.839 0.300 1 377 42 42 SER H H 7.579 0.030 1 378 42 42 SER HA H 4.590 0.030 1 379 42 42 SER HB2 H 3.714 0.030 2 380 42 42 SER HB3 H 3.760 0.030 2 381 42 42 SER C C 170.976 0.300 1 382 42 42 SER CA C 57.520 0.300 1 383 42 42 SER CB C 65.499 0.300 1 384 42 42 SER N N 109.558 0.300 1 385 43 43 TRP H H 8.532 0.030 1 386 43 43 TRP HA H 5.428 0.030 1 387 43 43 TRP HB2 H 2.908 0.030 2 388 43 43 TRP HB3 H 2.850 0.030 2 389 43 43 TRP HD1 H 6.974 0.030 1 390 43 43 TRP HE1 H 10.117 0.030 1 391 43 43 TRP HE3 H 7.140 0.030 1 392 43 43 TRP HH2 H 6.451 0.030 1 393 43 43 TRP HZ2 H 6.851 0.030 1 394 43 43 TRP HZ3 H 6.394 0.030 1 395 43 43 TRP C C 173.374 0.300 1 396 43 43 TRP CA C 55.233 0.300 1 397 43 43 TRP CB C 32.999 0.300 1 398 43 43 TRP CD1 C 128.288 0.300 1 399 43 43 TRP CE3 C 121.936 0.300 1 400 43 43 TRP CH2 C 121.890 0.300 1 401 43 43 TRP CZ2 C 113.752 0.300 1 402 43 43 TRP CZ3 C 119.398 0.300 1 403 43 43 TRP N N 123.898 0.300 1 404 43 43 TRP NE1 N 128.575 0.300 1 405 44 44 GLN H H 7.627 0.030 1 406 44 44 GLN HA H 4.061 0.030 1 407 44 44 GLN HB2 H 1.571 0.030 2 408 44 44 GLN HB3 H 1.721 0.030 2 409 44 44 GLN HE21 H 7.437 0.030 2 410 44 44 GLN HE22 H 6.737 0.030 2 411 44 44 GLN HG2 H 1.947 0.030 2 412 44 44 GLN HG3 H 1.999 0.030 2 413 44 44 GLN C C 172.308 0.300 1 414 44 44 GLN CA C 53.157 0.300 1 415 44 44 GLN CB C 30.944 0.300 1 416 44 44 GLN CG C 33.240 0.300 1 417 44 44 GLN N N 128.107 0.300 1 418 44 44 GLN NE2 N 111.956 0.300 1 419 45 45 ARG H H 8.215 0.030 1 420 45 45 ARG HA H 3.644 0.030 1 421 45 45 ARG HB2 H 1.500 0.030 2 422 45 45 ARG HB3 H 1.736 0.030 2 423 45 45 ARG HD2 H 3.463 0.030 2 424 45 45 ARG HD3 H 3.559 0.030 2 425 45 45 ARG HE H 7.204 0.030 1 426 45 45 ARG HG2 H 1.725 0.030 2 427 45 45 ARG HG3 H 1.794 0.030 2 428 45 45 ARG C C 175.652 0.300 1 429 45 45 ARG CA C 56.359 0.300 1 430 45 45 ARG CB C 31.684 0.300 1 431 45 45 ARG CD C 44.048 0.300 1 432 45 45 ARG CG C 28.504 0.300 1 433 45 45 ARG N N 128.297 0.300 1 434 45 45 ARG NE N 83.679 0.300 1 435 46 46 LEU H H 8.923 0.030 1 436 46 46 LEU HA H 4.469 0.030 1 437 46 46 LEU HB2 H 1.356 0.030 2 438 46 46 LEU HB3 H 1.434 0.030 2 439 46 46 LEU HD1 H 0.774 0.030 1 440 46 46 LEU HG H 1.302 0.030 1 441 46 46 LEU C C 175.724 0.300 1 442 46 46 LEU CA C 54.494 0.300 1 443 46 46 LEU CB C 43.896 0.300 1 444 46 46 LEU CD1 C 24.479 0.300 2 445 46 46 LEU CD2 C 24.694 0.300 2 446 46 46 LEU CG C 26.804 0.300 1 447 46 46 LEU N N 130.899 0.300 1 448 47 47 GLY H H 8.848 0.030 1 449 47 47 GLY HA2 H 3.763 0.030 2 450 47 47 GLY HA3 H 3.981 0.030 2 451 47 47 GLY C C 176.209 0.300 1 452 47 47 GLY CA C 46.737 0.300 1 453 47 47 GLY N N 114.507 0.300 1 454 48 48 CYS HA H 4.856 0.030 1 455 48 48 CYS HB2 H 2.946 0.030 2 456 48 48 CYS HB3 H 3.118 0.030 2 457 48 48 CYS C C 174.610 0.300 1 458 48 48 CYS CA C 58.646 0.300 1 459 48 48 CYS CB C 26.279 0.300 1 460 49 49 GLY H H 7.635 0.030 1 461 49 49 GLY HA2 H 3.822 0.030 2 462 49 49 GLY HA3 H 4.714 0.030 2 463 49 49 GLY C C 171.412 0.300 1 464 49 49 GLY CA C 46.191 0.300 1 465 49 49 GLY N N 108.506 0.300 1 466 50 50 GLY H H 8.722 0.030 1 467 50 50 GLY HA2 H 3.802 0.030 2 468 50 50 GLY HA3 H 4.228 0.030 2 469 50 50 GLY C C 171.533 0.300 1 470 50 50 GLY CA C 46.648 0.300 1 471 50 50 GLY N N 108.583 0.300 1 472 51 51 VAL H H 8.009 0.030 1 473 51 51 VAL HA H 4.794 0.030 1 474 51 51 VAL HB H 1.720 0.030 1 475 51 51 VAL HG1 H 0.692 0.030 1 476 51 51 VAL HG2 H 0.810 0.030 1 477 51 51 VAL C C 175.143 0.300 1 478 51 51 VAL CA C 61.813 0.300 1 479 51 51 VAL CB C 34.424 0.300 1 480 51 51 VAL CG1 C 21.358 0.300 2 481 51 51 VAL CG2 C 21.431 0.300 2 482 51 51 VAL N N 118.990 0.300 1 483 52 52 LEU H H 9.645 0.030 1 484 52 52 LEU HA H 5.003 0.030 1 485 52 52 LEU HB2 H 1.385 0.030 2 486 52 52 LEU HB3 H 1.430 0.030 2 487 52 52 LEU HD1 H 0.236 0.030 1 488 52 52 LEU HD2 H -0.025 0.030 1 489 52 52 LEU HG H 0.939 0.030 1 490 52 52 LEU C C 174.610 0.300 1 491 52 52 LEU CA C 53.474 0.300 1 492 52 52 LEU CB C 45.992 0.300 1 493 52 52 LEU CD1 C 24.469 0.300 2 494 52 52 LEU CD2 C 26.153 0.300 2 495 52 52 LEU CG C 25.900 0.300 1 496 52 52 LEU N N 135.407 0.300 1 497 53 53 THR H H 8.944 0.030 1 498 53 53 THR HA H 4.894 0.030 1 499 53 53 THR HB H 4.039 0.030 1 500 53 53 THR HG2 H 1.062 0.030 1 501 53 53 THR C C 174.513 0.300 1 502 53 53 THR CA C 61.954 0.300 1 503 53 53 THR CB C 69.182 0.300 1 504 53 53 THR CG2 C 21.531 0.300 1 505 53 53 THR N N 120.330 0.300 1 506 54 54 PHE H H 9.121 0.030 1 507 54 54 PHE HA H 4.565 0.030 1 508 54 54 PHE HB2 H 2.649 0.030 2 509 54 54 PHE HB3 H 3.731 0.030 2 510 54 54 PHE HD1 H 7.191 0.030 1 511 54 54 PHE HD2 H 7.191 0.030 1 512 54 54 PHE HE1 H 7.149 0.030 1 513 54 54 PHE HE2 H 7.149 0.030 1 514 54 54 PHE HZ H 6.947 0.030 1 515 54 54 PHE C C 174.876 0.300 1 516 54 54 PHE CA C 59.385 0.300 1 517 54 54 PHE CB C 40.107 0.300 1 518 54 54 PHE CD1 C 131.759 0.300 1 519 54 54 PHE CD2 C 131.759 0.300 1 520 54 54 PHE CE1 C 130.854 0.300 1 521 54 54 PHE CE2 C 130.854 0.300 1 522 54 54 PHE CZ C 129.483 0.300 1 523 54 54 PHE N N 127.544 0.300 1 524 55 55 ARG H H 8.073 0.030 1 525 55 55 ARG HA H 4.005 0.030 1 526 55 55 ARG HB2 H 1.731 0.030 2 527 55 55 ARG HB3 H 2.025 0.030 2 528 55 55 ARG HD2 H 3.229 0.030 1 529 55 55 ARG HD3 H 3.229 0.030 1 530 55 55 ARG HG2 H 1.614 0.030 1 531 55 55 ARG HG3 H 1.614 0.030 1 532 55 55 ARG C C 176.451 0.300 1 533 55 55 ARG CA C 59.772 0.300 1 534 55 55 ARG CB C 31.583 0.300 1 535 55 55 ARG CD C 43.690 0.300 1 536 55 55 ARG CG C 28.641 0.300 1 537 55 55 ARG N N 119.604 0.300 1 538 56 56 GLU H H 9.674 0.030 1 539 56 56 GLU HA H 5.069 0.030 1 540 56 56 GLU HB2 H 1.966 0.030 2 541 56 56 GLU HB3 H 2.094 0.030 2 542 56 56 GLU HG2 H 2.242 0.030 2 543 56 56 GLU HG3 H 2.373 0.030 2 544 56 56 GLU C C 176.136 0.300 1 545 56 56 GLU CA C 51.935 0.300 1 546 56 56 GLU CB C 30.162 0.300 1 547 56 56 GLU CG C 35.122 0.300 1 548 56 56 GLU N N 117.134 0.300 1 549 57 57 PRO HA H 4.134 0.030 1 550 57 57 PRO HB2 H 1.995 0.030 2 551 57 57 PRO HB3 H 2.308 0.030 2 552 57 57 PRO HD2 H 3.902 0.030 2 553 57 57 PRO HD3 H 4.059 0.030 2 554 57 57 PRO HG2 H 2.173 0.030 2 555 57 57 PRO HG3 H 1.956 0.030 2 556 57 57 PRO C C 178.414 0.300 1 557 57 57 PRO CA C 65.223 0.300 1 558 57 57 PRO CB C 32.056 0.300 1 559 57 57 PRO CD C 51.420 0.300 1 560 57 57 PRO CG C 27.320 0.300 1 561 58 58 ALA H H 8.694 0.030 1 562 58 58 ALA HA H 4.048 0.030 1 563 58 58 ALA HB H 1.361 0.030 1 564 58 58 ALA C C 180.279 0.300 1 565 58 58 ALA CA C 54.917 0.300 1 566 58 58 ALA CB C 18.631 0.300 1 567 58 58 ALA N N 117.453 0.300 1 568 59 59 ASP H H 7.133 0.030 1 569 59 59 ASP HA H 4.380 0.030 1 570 59 59 ASP HB2 H 1.923 0.030 2 571 59 59 ASP HB3 H 2.768 0.030 2 572 59 59 ASP C C 176.064 0.300 1 573 59 59 ASP CA C 56.606 0.300 1 574 59 59 ASP CB C 39.085 0.300 1 575 59 59 ASP N N 117.414 0.300 1 576 60 60 ALA H H 6.571 0.030 1 577 60 60 ALA HA H 3.094 0.030 1 578 60 60 ALA HB H 1.288 0.030 1 579 60 60 ALA C C 178.608 0.300 1 580 60 60 ALA CA C 54.881 0.300 1 581 60 60 ALA CB C 18.313 0.300 1 582 60 60 ALA N N 120.460 0.300 1 583 61 61 GLU H H 7.888 0.030 1 584 61 61 GLU HA H 3.752 0.030 1 585 61 61 GLU HB2 H 1.944 0.030 1 586 61 61 GLU HB3 H 1.944 0.030 1 587 61 61 GLU HG2 H 2.319 0.030 2 588 61 61 GLU HG3 H 2.156 0.030 2 589 61 61 GLU C C 178.729 0.300 1 590 61 61 GLU CA C 59.139 0.300 1 591 61 61 GLU CB C 29.813 0.300 1 592 61 61 GLU CG C 36.289 0.300 1 593 61 61 GLU N N 114.143 0.300 1 594 62 62 ARG H H 7.484 0.030 1 595 62 62 ARG HA H 3.910 0.030 1 596 62 62 ARG HB2 H 1.931 0.030 2 597 62 62 ARG HB3 H 2.297 0.030 2 598 62 62 ARG HD2 H 3.337 0.030 2 599 62 62 ARG HD3 H 3.530 0.030 2 600 62 62 ARG HE H 7.109 0.030 1 601 62 62 ARG HG2 H 1.656 0.030 2 602 62 62 ARG HG3 H 1.764 0.030 2 603 62 62 ARG C C 180.013 0.300 1 604 62 62 ARG CA C 60.124 0.300 1 605 62 62 ARG CB C 29.212 0.300 1 606 62 62 ARG CD C 42.210 0.300 1 607 62 62 ARG CG C 29.688 0.300 1 608 62 62 ARG N N 121.990 0.300 1 609 62 62 ARG NE N 82.474 0.300 1 610 63 63 VAL H H 7.751 0.030 1 611 63 63 VAL HA H 4.204 0.030 1 612 63 63 VAL HB H 1.945 0.030 1 613 63 63 VAL HG1 H 0.901 0.030 1 614 63 63 VAL HG2 H 0.868 0.030 1 615 63 63 VAL C C 179.649 0.300 1 616 63 63 VAL CA C 65.648 0.300 1 617 63 63 VAL CB C 31.601 0.300 1 618 63 63 VAL CG1 C 22.638 0.300 2 619 63 63 VAL CG2 C 22.821 0.300 2 620 63 63 VAL N N 119.057 0.300 1 621 64 64 LEU H H 7.855 0.030 1 622 64 64 LEU HA H 4.061 0.030 1 623 64 64 LEU HB2 H 1.429 0.030 2 624 64 64 LEU HB3 H 1.878 0.030 2 625 64 64 LEU HD1 H 0.771 0.030 1 626 64 64 LEU HD2 H 0.743 0.030 1 627 64 64 LEU HG H 1.675 0.030 1 628 64 64 LEU C C 178.365 0.300 1 629 64 64 LEU CA C 57.274 0.300 1 630 64 64 LEU CB C 41.798 0.300 1 631 64 64 LEU CD1 C 25.900 0.300 2 632 64 64 LEU CD2 C 23.316 0.300 2 633 64 64 LEU CG C 27.084 0.300 1 634 64 64 LEU N N 119.106 0.300 1 635 65 65 ALA H H 7.602 0.030 1 636 65 65 ALA HA H 4.221 0.030 1 637 65 65 ALA HB H 1.483 0.030 1 638 65 65 ALA C C 177.663 0.300 1 639 65 65 ALA CA C 52.876 0.300 1 640 65 65 ALA CB C 18.688 0.300 1 641 65 65 ALA N N 120.029 0.300 1 642 66 66 GLN H H 7.423 0.030 1 643 66 66 GLN HA H 4.239 0.030 1 644 66 66 GLN HB2 H 2.055 0.030 2 645 66 66 GLN HB3 H 2.005 0.030 2 646 66 66 GLN HE21 H 6.974 0.030 2 647 66 66 GLN HE22 H 7.152 0.030 2 648 66 66 GLN HG2 H 2.101 0.030 2 649 66 66 GLN HG3 H 1.818 0.030 2 650 66 66 GLN C C 174.998 0.300 1 651 66 66 GLN CA C 56.148 0.300 1 652 66 66 GLN CB C 28.477 0.300 1 653 66 66 GLN CG C 33.657 0.300 1 654 66 66 GLN N N 121.529 0.300 1 655 66 66 GLN NE2 N 111.940 0.300 1 656 67 67 ALA H H 8.271 0.030 1 657 67 67 ALA HA H 4.172 0.030 1 658 67 67 ALA HB H 1.432 0.030 1 659 67 67 ALA C C 177.638 0.300 1 660 67 67 ALA CA C 54.635 0.300 1 661 67 67 ALA CB C 19.270 0.300 1 662 67 67 ALA N N 127.116 0.300 1 663 68 68 ASP H H 7.859 0.030 1 664 68 68 ASP HA H 4.852 0.030 1 665 68 68 ASP HB2 H 2.480 0.030 2 666 68 68 ASP HB3 H 2.583 0.030 2 667 68 68 ASP C C 174.440 0.300 1 668 68 68 ASP CA C 53.544 0.300 1 669 68 68 ASP CB C 41.963 0.300 1 670 68 68 ASP N N 116.137 0.300 1 671 69 69 HIS H H 8.804 0.030 1 672 69 69 HIS HA H 4.764 0.030 1 673 69 69 HIS HB2 H 2.779 0.030 2 674 69 69 HIS HB3 H 3.031 0.030 2 675 69 69 HIS HD2 H 7.140 0.030 1 676 69 69 HIS HE1 H 8.799 0.030 1 677 69 69 HIS C C 173.568 0.300 1 678 69 69 HIS CA C 56.289 0.300 1 679 69 69 HIS CB C 33.986 0.300 1 680 69 69 HIS CD2 C 118.662 0.300 1 681 69 69 HIS CE1 C 139.016 0.300 1 682 69 69 HIS N N 123.073 0.300 1 683 70 70 GLU H H 8.143 0.030 1 684 70 70 GLU HA H 5.075 0.030 1 685 70 70 GLU HB2 H 1.826 0.030 2 686 70 70 GLU HB3 H 1.763 0.030 2 687 70 70 GLU HG2 H 1.995 0.030 2 688 70 70 GLU HG3 H 1.800 0.030 2 689 70 70 GLU C C 174.053 0.300 1 690 70 70 GLU CA C 54.670 0.300 1 691 70 70 GLU CB C 31.930 0.300 1 692 70 70 GLU CG C 36.082 0.300 1 693 70 70 GLU N N 124.642 0.300 1 694 71 71 LEU H H 8.334 0.030 1 695 71 71 LEU HA H 4.180 0.030 1 696 71 71 LEU HB2 H 0.670 0.030 2 697 71 71 LEU HB3 H 1.249 0.030 2 698 71 71 LEU HD1 H 0.474 0.030 1 699 71 71 LEU HD2 H 0.426 0.030 1 700 71 71 LEU HG H 1.075 0.030 1 701 71 71 LEU C C 174.925 0.300 1 702 71 71 LEU CA C 53.615 0.300 1 703 71 71 LEU CB C 45.252 0.300 1 704 71 71 LEU CD1 C 24.005 0.300 2 705 71 71 LEU CD2 C 25.602 0.300 2 706 71 71 LEU CG C 27.110 0.300 1 707 71 71 LEU N N 124.522 0.300 1 708 72 72 HIS H H 9.288 0.030 1 709 72 72 HIS HA H 4.043 0.030 1 710 72 72 HIS HB2 H 2.693 0.030 2 711 72 72 HIS HB3 H 3.445 0.030 2 712 72 72 HIS HD2 H 6.732 0.030 1 713 72 72 HIS HE1 H 7.707 0.030 1 714 72 72 HIS C C 175.652 0.300 1 715 72 72 HIS CA C 56.641 0.300 1 716 72 72 HIS CB C 29.452 0.300 1 717 72 72 HIS CD2 C 120.447 0.300 1 718 72 72 HIS CE1 C 138.246 0.300 1 719 72 72 HIS N N 125.216 0.300 1 720 73 73 GLY H H 8.767 0.030 1 721 73 73 GLY HA2 H 3.513 0.030 2 722 73 73 GLY HA3 H 4.100 0.030 2 723 73 73 GLY C C 173.253 0.300 1 724 73 73 GLY CA C 45.311 0.300 1 725 73 73 GLY N N 104.944 0.300 1 726 74 74 ALA H H 8.003 0.030 1 727 74 74 ALA HA H 4.596 0.030 1 728 74 74 ALA HB H 1.446 0.030 1 729 74 74 ALA C C 175.773 0.300 1 730 74 74 ALA CA C 50.765 0.300 1 731 74 74 ALA CB C 20.168 0.300 1 732 74 74 ALA N N 124.954 0.300 1 733 75 75 GLN H H 8.457 0.030 1 734 75 75 GLN HA H 4.616 0.030 1 735 75 75 GLN HB2 H 2.026 0.030 2 736 75 75 GLN HB3 H 2.082 0.030 2 737 75 75 GLN HE21 H 6.880 0.030 2 738 75 75 GLN HE22 H 7.624 0.030 2 739 75 75 GLN HG2 H 2.352 0.030 2 740 75 75 GLN HG3 H 2.413 0.030 2 741 75 75 GLN C C 175.773 0.300 1 742 75 75 GLN CA C 55.198 0.300 1 743 75 75 GLN CB C 28.559 0.300 1 744 75 75 GLN CG C 33.739 0.300 1 745 75 75 GLN N N 121.430 0.300 1 746 75 75 GLN NE2 N 112.305 0.300 1 747 76 76 LEU H H 8.606 0.030 1 748 76 76 LEU HA H 4.896 0.030 1 749 76 76 LEU HB2 H 1.378 0.030 2 750 76 76 LEU HB3 H 1.820 0.030 2 751 76 76 LEU HD1 H 0.638 0.030 1 752 76 76 LEU HD2 H 0.738 0.030 1 753 76 76 LEU HG H 1.692 0.030 1 754 76 76 LEU C C 176.742 0.300 1 755 76 76 LEU CA C 53.791 0.300 1 756 76 76 LEU CB C 43.279 0.300 1 757 76 76 LEU CD1 C 22.704 0.300 2 758 76 76 LEU CD2 C 25.900 0.300 2 759 76 76 LEU CG C 26.884 0.300 1 760 76 76 LEU N N 125.054 0.300 1 761 77 77 SER H H 8.406 0.030 1 762 77 77 SER HA H 4.969 0.030 1 763 77 77 SER HB2 H 3.764 0.030 1 764 77 77 SER HB3 H 3.764 0.030 1 765 77 77 SER C C 173.423 0.300 1 766 77 77 SER CA C 57.239 0.300 1 767 77 77 SER CB C 64.885 0.300 1 768 77 77 SER N N 115.616 0.300 1 769 78 78 LEU H H 9.212 0.030 1 770 78 78 LEU HA H 5.721 0.030 1 771 78 78 LEU HB2 H 1.342 0.030 2 772 78 78 LEU HB3 H 1.849 0.030 2 773 78 78 LEU HD1 H 0.707 0.030 1 774 78 78 LEU HD2 H 0.702 0.030 1 775 78 78 LEU HG H 1.695 0.030 1 776 78 78 LEU C C 176.742 0.300 1 777 78 78 LEU CA C 53.685 0.300 1 778 78 78 LEU CB C 45.334 0.300 1 779 78 78 LEU CD1 C 26.136 0.300 2 780 78 78 LEU CD2 C 26.373 0.300 2 781 78 78 LEU CG C 28.805 0.300 1 782 78 78 LEU N N 127.773 0.300 1 783 79 79 ARG H H 8.483 0.030 1 784 79 79 ARG HA H 4.888 0.030 1 785 79 79 ARG HB2 H 1.983 0.030 2 786 79 79 ARG HB3 H 1.829 0.030 2 787 79 79 ARG HD2 H 3.136 0.030 2 788 79 79 ARG HG2 H 1.683 0.030 2 789 79 79 ARG HG3 H 1.566 0.030 2 790 79 79 ARG C C 172.260 0.300 1 791 79 79 ARG CA C 53.861 0.300 1 792 79 79 ARG CB C 31.684 0.300 1 793 79 79 ARG CD C 43.637 0.300 1 794 79 79 ARG CG C 25.663 0.300 1 795 79 79 ARG N N 117.859 0.300 1 796 80 80 PRO HA H 4.522 0.030 1 797 80 80 PRO HB2 H 1.900 0.030 2 798 80 80 PRO HB3 H 2.394 0.030 2 799 80 80 PRO HD2 H 3.703 0.030 2 800 80 80 PRO HD3 H 3.847 0.030 2 801 80 80 PRO HG2 H 2.165 0.030 1 802 80 80 PRO HG3 H 2.165 0.030 1 803 80 80 PRO C C 176.161 0.300 1 804 80 80 PRO CA C 63.678 0.300 1 805 80 80 PRO CB C 31.583 0.300 1 806 80 80 PRO CD C 50.595 0.300 1 807 80 80 PRO CG C 27.901 0.300 1 808 81 81 ALA H H 7.945 0.030 1 809 81 81 ALA HA H 4.541 0.030 1 810 81 81 ALA HB H 1.197 0.030 1 811 81 81 ALA C C 174.658 0.300 1 812 81 81 ALA CA C 50.237 0.300 1 813 81 81 ALA CB C 18.149 0.300 1 814 81 81 ALA N N 126.244 0.300 1 815 82 82 PRO HD2 H 3.796 0.030 2 816 82 82 PRO HD3 H 3.528 0.030 2 817 82 82 PRO CD C 50.464 0.300 1 818 83 83 PRO HA H 4.379 0.030 1 819 83 83 PRO HB2 H 1.895 0.030 2 820 83 83 PRO HB3 H 2.272 0.030 2 821 83 83 PRO HD2 H 3.601 0.030 2 822 83 83 PRO HD3 H 3.808 0.030 2 823 83 83 PRO HG2 H 2.005 0.030 1 824 83 83 PRO HG3 H 2.005 0.030 1 825 83 83 PRO C C 176.863 0.300 1 826 83 83 PRO CA C 62.974 0.300 1 827 83 83 PRO CB C 32.259 0.300 1 828 83 83 PRO CD C 50.433 0.300 1 829 83 83 PRO CG C 27.407 0.300 1 830 84 84 ARG H H 8.343 0.030 1 831 84 84 ARG HA H 4.249 0.030 1 832 84 84 ARG HB2 H 1.699 0.030 2 833 84 84 ARG HB3 H 1.778 0.030 2 834 84 84 ARG HD2 H 3.160 0.030 1 835 84 84 ARG HD3 H 3.160 0.030 1 836 84 84 ARG HG2 H 1.603 0.030 1 837 84 84 ARG HG3 H 1.603 0.030 1 838 84 84 ARG C C 175.652 0.300 1 839 84 84 ARG CA C 55.691 0.300 1 840 84 84 ARG CB C 30.872 0.300 1 841 84 84 ARG CD C 43.196 0.300 1 842 84 84 ARG CG C 27.084 0.300 1 843 84 84 ARG N N 121.215 0.300 1 844 85 85 ALA H H 8.311 0.030 1 845 85 85 ALA HA H 4.541 0.030 1 846 85 85 ALA HB H 1.327 0.030 1 847 85 85 ALA C C 175.361 0.300 1 848 85 85 ALA CA C 50.518 0.300 1 849 85 85 ALA CB C 18.149 0.300 1 850 85 85 ALA N N 126.795 0.300 1 851 86 86 PRO HA H 4.376 0.030 1 852 86 86 PRO HB2 H 2.275 0.030 2 853 86 86 PRO HB3 H 1.872 0.030 2 854 86 86 PRO HD2 H 3.607 0.030 2 855 86 86 PRO HD3 H 3.785 0.030 2 856 86 86 PRO C C 176.766 0.300 1 857 86 86 PRO CA C 63.044 0.300 1 858 86 86 PRO CB C 31.819 0.300 1 859 86 86 PRO CD C 50.351 0.300 1 860 86 86 PRO CG C 27.572 0.300 1 861 87 87 ALA H H 8.343 0.030 1 862 87 87 ALA HA H 4.196 0.030 1 863 87 87 ALA HB H 1.345 0.030 1 864 87 87 ALA C C 177.881 0.300 1 865 87 87 ALA CA C 52.700 0.300 1 866 87 87 ALA CB C 19.074 0.300 1 867 87 87 ALA N N 124.064 0.300 1 868 88 88 ARG H H 8.226 0.030 1 869 88 88 ARG HA H 4.280 0.030 1 870 88 88 ARG HB2 H 1.752 0.030 2 871 88 88 ARG HB3 H 1.587 0.030 2 872 88 88 ARG HG2 H 1.846 0.030 2 873 88 88 ARG HG3 H 1.947 0.030 2 874 88 88 ARG C C 176.015 0.300 1 875 88 88 ARG CA C 56.043 0.300 1 876 88 88 ARG CB C 30.615 0.300 1 877 88 88 ARG CD C 43.196 0.300 1 878 88 88 ARG CG C 24.762 0.300 1 879 88 88 ARG N N 119.746 0.300 1 880 89 89 LEU H H 8.196 0.030 1 881 89 89 LEU HA H 4.307 0.030 1 882 89 89 LEU HB2 H 1.585 0.030 1 883 89 89 LEU HB3 H 1.585 0.030 1 884 89 89 LEU C C 177.251 0.300 1 885 89 89 LEU CA C 55.233 0.300 1 886 89 89 LEU CB C 42.210 0.300 1 887 89 89 LEU CG C 26.996 0.300 1 888 89 89 LEU N N 123.326 0.300 1 889 90 90 LEU H H 8.116 0.030 1 890 90 90 LEU C C 177.105 0.300 1 891 90 90 LEU CA C 55.268 0.300 1 892 90 90 LEU CB C 42.045 0.300 1 893 90 90 LEU CD1 C 24.776 0.300 2 894 90 90 LEU CD2 C 23.954 0.300 2 895 90 90 LEU CG C 27.243 0.300 1 896 90 90 LEU N N 122.558 0.300 1 897 91 91 LEU H H 8.135 0.030 1 898 91 91 LEU HA H 4.311 0.030 1 899 91 91 LEU HB2 H 1.626 0.030 2 900 91 91 LEU HB3 H 1.547 0.030 2 901 91 91 LEU HD1 H 0.891 0.030 1 902 91 91 LEU HD2 H 0.840 0.030 1 903 91 91 LEU HG H 1.572 0.030 1 904 91 91 LEU C C 177.227 0.300 1 905 91 91 LEU CA C 55.233 0.300 1 906 91 91 LEU CB C 42.238 0.300 1 907 91 91 LEU CD1 C 24.953 0.300 2 908 91 91 LEU CD2 C 23.542 0.300 2 909 91 91 LEU CG C 27.084 0.300 1 910 91 91 LEU N N 122.961 0.300 1 911 92 92 GLN H H 8.248 0.030 1 912 92 92 GLN HA H 4.296 0.030 1 913 92 92 GLN HB2 H 2.107 0.030 2 914 92 92 GLN HB3 H 1.988 0.030 2 915 92 92 GLN HE21 H 7.533 0.030 2 916 92 92 GLN HE22 H 6.855 0.030 2 917 92 92 GLN HG2 H 2.342 0.030 1 918 92 92 GLN HG3 H 2.342 0.030 1 919 92 92 GLN C C 176.209 0.300 1 920 92 92 GLN CA C 56.007 0.300 1 921 92 92 GLN CB C 29.452 0.300 1 922 92 92 GLN CG C 33.904 0.300 1 923 92 92 GLN N N 120.438 0.300 1 924 92 92 GLN NE2 N 112.400 0.300 1 925 93 93 GLY H H 8.321 0.030 1 926 93 93 GLY HA2 H 3.918 0.030 1 927 93 93 GLY HA3 H 3.918 0.030 1 928 93 93 GLY C C 173.641 0.300 1 929 93 93 GLY CA C 45.100 0.300 1 930 93 93 GLY N N 109.680 0.300 1 931 94 94 LEU H H 8.059 0.030 1 932 94 94 LEU HA H 4.618 0.030 1 933 94 94 LEU HB2 H 1.493 0.030 2 934 94 94 LEU HB3 H 1.572 0.030 2 935 94 94 LEU HD1 H 0.893 0.030 1 936 94 94 LEU HD2 H 0.900 0.030 1 937 94 94 LEU HG H 1.650 0.030 1 938 94 94 LEU C C 174.998 0.300 1 939 94 94 LEU CA C 52.954 0.300 1 940 94 94 LEU CB C 41.798 0.300 1 941 94 94 LEU CD1 C 25.326 0.300 2 942 94 94 LEU CD2 C 23.243 0.300 2 943 94 94 LEU CG C 26.974 0.300 1 944 94 94 LEU N N 122.666 0.300 1 945 95 95 PRO HA H 4.687 0.030 1 946 95 95 PRO HB2 H 2.326 0.030 2 947 95 95 PRO HB3 H 1.858 0.030 2 948 95 95 PRO HD2 H 3.579 0.030 2 949 95 95 PRO HD3 H 3.875 0.030 2 950 95 95 PRO HG2 H 2.011 0.030 1 951 95 95 PRO HG3 H 2.011 0.030 1 952 95 95 PRO CA C 61.490 0.300 1 953 95 95 PRO CB C 30.698 0.300 1 954 95 95 PRO CD C 50.412 0.300 1 955 95 95 PRO CG C 27.431 0.300 1 956 96 96 PRO HA H 4.410 0.030 1 957 96 96 PRO HB2 H 1.938 0.030 2 958 96 96 PRO HB3 H 2.302 0.030 2 959 96 96 PRO HD2 H 3.615 0.030 2 960 96 96 PRO HD3 H 3.793 0.030 2 961 96 96 PRO HG2 H 2.038 0.030 1 962 96 96 PRO HG3 H 2.038 0.030 1 963 96 96 PRO C C 177.687 0.300 1 964 96 96 PRO CA C 63.432 0.300 1 965 96 96 PRO CB C 32.013 0.300 1 966 96 96 PRO CD C 50.433 0.300 1 967 96 96 PRO CG C 27.407 0.300 1 968 97 97 GLY H H 8.533 0.030 1 969 97 97 GLY HA2 H 3.996 0.030 1 970 97 97 GLY HA3 H 3.996 0.030 1 971 97 97 GLY C C 174.586 0.300 1 972 97 97 GLY CA C 45.311 0.300 1 973 97 97 GLY N N 109.560 0.300 1 974 98 98 THR H H 7.982 0.030 1 975 98 98 THR HA H 4.398 0.030 1 976 98 98 THR HB H 4.245 0.030 1 977 98 98 THR HG2 H 1.193 0.030 1 978 98 98 THR C C 174.610 0.300 1 979 98 98 THR CA C 61.954 0.300 1 980 98 98 THR CB C 69.979 0.300 1 981 98 98 THR CG2 C 21.522 0.300 1 982 98 98 THR N N 113.508 0.300 1 983 99 99 SER H H 8.424 0.030 1 984 99 99 SER HA H 4.532 0.030 1 985 99 99 SER HB2 H 3.871 0.030 1 986 99 99 SER HB3 H 3.871 0.030 1 987 99 99 SER C C 174.416 0.300 1 988 99 99 SER CA C 58.259 0.300 1 989 99 99 SER CB C 64.084 0.300 1 990 99 99 SER N N 118.242 0.300 1 991 100 100 GLY H H 8.261 0.030 1 992 100 100 GLY C C 171.678 0.300 1 993 100 100 GLY CA C 44.572 0.300 1 994 100 100 GLY N N 110.700 0.300 1 995 101 101 PRO HA H 4.466 0.030 1 996 101 101 PRO HB2 H 1.969 0.030 2 997 101 101 PRO HB3 H 2.291 0.030 2 998 101 101 PRO HD2 H 3.607 0.030 1 999 101 101 PRO HD3 H 3.607 0.030 1 1000 101 101 PRO C C 177.372 0.300 1 1001 101 101 PRO CA C 63.256 0.300 1 1002 101 101 PRO CB C 32.177 0.300 1 1003 101 101 PRO CD C 49.857 0.300 1 1004 101 101 PRO CG C 27.243 0.300 1 1005 102 102 SER H H 8.535 0.030 1 1006 102 102 SER HA H 4.489 0.030 1 1007 102 102 SER HB2 H 3.897 0.030 1 1008 102 102 SER HB3 H 3.897 0.030 1 1009 102 102 SER C C 174.683 0.300 1 1010 102 102 SER CA C 58.330 0.300 1 1011 102 102 SER CB C 63.919 0.300 1 1012 102 102 SER N N 116.418 0.300 1 1013 103 103 SER H H 8.332 0.030 1 1014 103 103 SER HA H 4.482 0.030 1 1015 103 103 SER HB2 H 3.880 0.030 1 1016 103 103 SER HB3 H 3.880 0.030 1 1017 103 103 SER C C 173.932 0.300 1 1018 103 103 SER CA C 58.330 0.300 1 1019 103 103 SER CB C 64.166 0.300 1 1020 103 103 SER N N 117.843 0.300 1 1021 104 104 GLY H H 8.051 0.030 1 1022 104 104 GLY C C 178.971 0.300 1 1023 104 104 GLY CA C 46.261 0.300 1 1024 104 104 GLY N N 116.874 0.300 1 stop_ save_