data_11231 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PKD domain from KIAA 1837 protein ; _BMRB_accession_number 11231 _BMRB_flat_file_name bmr11231.str _Entry_type original _Submission_date 2010-07-23 _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 Qin X. . . 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" 535 "13C chemical shifts" 401 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-03 original author . stop_ _Original_release_date 2011-08-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the PKD domain from KIAA 1837 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 Qin X. . . 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 'KIAA1837 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PKD 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 'PKD domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GSSGSSGQADAGPDKELTLP VDSTTLDGSKSSDDQKIISY LWEKTQGPDGVQLENANSSV ATVTGLQVGTYVFTLTVKDE RNLQSQSSVNVIVKEESGPS SG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLN 9 ALA 10 ASP 11 ALA 12 GLY 13 PRO 14 ASP 15 LYS 16 GLU 17 LEU 18 THR 19 LEU 20 PRO 21 VAL 22 ASP 23 SER 24 THR 25 THR 26 LEU 27 ASP 28 GLY 29 SER 30 LYS 31 SER 32 SER 33 ASP 34 ASP 35 GLN 36 LYS 37 ILE 38 ILE 39 SER 40 TYR 41 LEU 42 TRP 43 GLU 44 LYS 45 THR 46 GLN 47 GLY 48 PRO 49 ASP 50 GLY 51 VAL 52 GLN 53 LEU 54 GLU 55 ASN 56 ALA 57 ASN 58 SER 59 SER 60 VAL 61 ALA 62 THR 63 VAL 64 THR 65 GLY 66 LEU 67 GLN 68 VAL 69 GLY 70 THR 71 TYR 72 VAL 73 PHE 74 THR 75 LEU 76 THR 77 VAL 78 LYS 79 ASP 80 GLU 81 ARG 82 ASN 83 LEU 84 GLN 85 SER 86 GLN 87 SER 88 SER 89 VAL 90 ASN 91 VAL 92 ILE 93 VAL 94 LYS 95 GLU 96 GLU 97 SER 98 GLY 99 PRO 100 SER 101 SER 102 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 2YRL "Solution Structure Of The Pkd Domain From Kiaa 1837 Protein" 100.00 102 100.00 100.00 1.57e-63 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_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P051025-02 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.13mM 13C, 15N-labeled {protein;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.13 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_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 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 0.9820 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _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 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 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 'PKD 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 6 6 SER HA H 4.545 0.030 1 2 6 6 SER HB2 H 3.925 0.030 1 3 6 6 SER HB3 H 3.925 0.030 1 4 6 6 SER C C 174.896 0.300 1 5 6 6 SER CA C 58.577 0.300 1 6 6 6 SER CB C 63.974 0.300 1 7 7 7 GLY H H 8.571 0.030 1 8 7 7 GLY HA2 H 4.032 0.030 2 9 7 7 GLY HA3 H 3.920 0.030 2 10 7 7 GLY C C 173.503 0.300 1 11 7 7 GLY CA C 45.484 0.300 1 12 7 7 GLY N N 111.157 0.300 1 13 8 8 GLN H H 8.027 0.030 1 14 8 8 GLN HA H 4.276 0.030 1 15 8 8 GLN HB2 H 2.043 0.030 2 16 8 8 GLN HB3 H 1.900 0.030 2 17 8 8 GLN HE21 H 7.584 0.030 2 18 8 8 GLN HE22 H 6.888 0.030 2 19 8 8 GLN HG2 H 2.307 0.030 2 20 8 8 GLN HG3 H 2.270 0.030 2 21 8 8 GLN C C 175.534 0.300 1 22 8 8 GLN CA C 55.826 0.300 1 23 8 8 GLN CB C 30.221 0.300 1 24 8 8 GLN CG C 33.862 0.300 1 25 8 8 GLN N N 119.542 0.300 1 26 8 8 GLN NE2 N 112.538 0.300 1 27 9 9 ALA H H 8.067 0.030 1 28 9 9 ALA HA H 3.900 0.030 1 29 9 9 ALA HB H 1.028 0.030 1 30 9 9 ALA C C 176.507 0.300 1 31 9 9 ALA CA C 52.497 0.300 1 32 9 9 ALA CB C 19.264 0.300 1 33 9 9 ALA N N 121.662 0.300 1 34 10 10 ASP H H 8.476 0.030 1 35 10 10 ASP HA H 4.582 0.030 1 36 10 10 ASP HB2 H 2.565 0.030 2 37 10 10 ASP HB3 H 2.427 0.030 2 38 10 10 ASP C C 174.395 0.300 1 39 10 10 ASP CA C 54.004 0.300 1 40 10 10 ASP CB C 42.836 0.300 1 41 10 10 ASP N N 122.631 0.300 1 42 11 11 ALA H H 8.343 0.030 1 43 11 11 ALA HA H 4.414 0.030 1 44 11 11 ALA HB H 1.395 0.030 1 45 11 11 ALA C C 175.699 0.300 1 46 11 11 ALA CA C 51.896 0.300 1 47 11 11 ALA CB C 18.864 0.300 1 48 11 11 ALA N N 125.022 0.300 1 49 12 12 GLY H H 8.128 0.030 1 50 12 12 GLY HA2 H 3.970 0.030 2 51 12 12 GLY HA3 H 4.493 0.030 2 52 12 12 GLY C C 171.827 0.300 1 53 12 12 GLY CA C 44.957 0.300 1 54 12 12 GLY N N 104.236 0.300 1 55 13 13 PRO HA H 4.603 0.030 1 56 13 13 PRO HB2 H 2.299 0.030 2 57 13 13 PRO HB3 H 2.058 0.030 2 58 13 13 PRO HD2 H 3.628 0.030 2 59 13 13 PRO HD3 H 3.811 0.030 2 60 13 13 PRO HG2 H 2.046 0.030 2 61 13 13 PRO HG3 H 2.087 0.030 2 62 13 13 PRO C C 176.309 0.300 1 63 13 13 PRO CA C 62.400 0.300 1 64 13 13 PRO CB C 32.376 0.300 1 65 13 13 PRO CD C 49.693 0.300 1 66 13 13 PRO CG C 27.129 0.300 1 67 14 14 ASP H H 8.152 0.030 1 68 14 14 ASP HA H 4.987 0.030 1 69 14 14 ASP HB2 H 2.587 0.030 2 70 14 14 ASP HB3 H 2.889 0.030 2 71 14 14 ASP C C 176.984 0.300 1 72 14 14 ASP CA C 54.968 0.300 1 73 14 14 ASP CB C 41.344 0.300 1 74 14 14 ASP N N 119.330 0.300 1 75 15 15 LYS H H 8.560 0.030 1 76 15 15 LYS HA H 4.842 0.030 1 77 15 15 LYS HB2 H 1.749 0.030 1 78 15 15 LYS HB3 H 1.749 0.030 1 79 15 15 LYS HD2 H 1.611 0.030 2 80 15 15 LYS HD3 H 1.672 0.030 2 81 15 15 LYS HE2 H 3.007 0.030 2 82 15 15 LYS HE3 H 3.087 0.030 2 83 15 15 LYS HG2 H 1.547 0.030 2 84 15 15 LYS HG3 H 1.492 0.030 2 85 15 15 LYS C C 175.027 0.300 1 86 15 15 LYS CA C 54.634 0.300 1 87 15 15 LYS CB C 36.679 0.300 1 88 15 15 LYS CD C 29.359 0.300 1 89 15 15 LYS CE C 42.304 0.300 1 90 15 15 LYS CG C 24.339 0.300 1 91 15 15 LYS N N 118.262 0.300 1 92 16 16 GLU H H 8.533 0.030 1 93 16 16 GLU HA H 5.318 0.030 1 94 16 16 GLU HB2 H 1.966 0.030 2 95 16 16 GLU HB3 H 1.929 0.030 2 96 16 16 GLU HG2 H 2.159 0.030 2 97 16 16 GLU HG3 H 2.040 0.030 2 98 16 16 GLU C C 174.684 0.300 1 99 16 16 GLU CA C 55.089 0.300 1 100 16 16 GLU CB C 32.037 0.300 1 101 16 16 GLU CG C 36.753 0.300 1 102 16 16 GLU N N 123.501 0.300 1 103 17 17 LEU H H 9.478 0.030 1 104 17 17 LEU HA H 4.810 0.030 1 105 17 17 LEU HB2 H 1.590 0.030 1 106 17 17 LEU HB3 H 1.590 0.030 1 107 17 17 LEU HD1 H 0.619 0.030 1 108 17 17 LEU HD2 H 0.802 0.030 1 109 17 17 LEU HG H 1.497 0.030 1 110 17 17 LEU C C 175.405 0.300 1 111 17 17 LEU CA C 53.466 0.300 1 112 17 17 LEU CB C 45.201 0.300 1 113 17 17 LEU CD1 C 25.815 0.300 2 114 17 17 LEU CD2 C 23.934 0.300 2 115 17 17 LEU CG C 27.476 0.300 1 116 17 17 LEU N N 127.144 0.300 1 117 18 18 THR H H 8.318 0.030 1 118 18 18 THR HA H 4.869 0.030 1 119 18 18 THR HB H 3.867 0.030 1 120 18 18 THR HG2 H 1.288 0.030 1 121 18 18 THR C C 174.360 0.300 1 122 18 18 THR CA C 60.742 0.300 1 123 18 18 THR CB C 70.520 0.300 1 124 18 18 THR CG2 C 21.367 0.300 1 125 18 18 THR N N 116.403 0.300 1 126 19 19 LEU H H 8.534 0.030 1 127 19 19 LEU HA H 4.130 0.030 1 128 19 19 LEU HB2 H 1.697 0.030 2 129 19 19 LEU HB3 H 1.458 0.030 2 130 19 19 LEU HD1 H 0.742 0.030 1 131 19 19 LEU HD2 H 0.900 0.030 1 132 19 19 LEU HG H 1.579 0.030 1 133 19 19 LEU C C 175.285 0.300 1 134 19 19 LEU CA C 54.807 0.300 1 135 19 19 LEU CB C 40.381 0.300 1 136 19 19 LEU CD1 C 22.452 0.300 2 137 19 19 LEU CD2 C 26.698 0.300 2 138 19 19 LEU CG C 26.883 0.300 1 139 19 19 LEU N N 127.514 0.300 1 140 20 20 PRO HA H 4.368 0.030 1 141 20 20 PRO HB2 H 2.259 0.030 1 142 20 20 PRO HB3 H 2.259 0.030 1 143 20 20 PRO HD2 H 3.568 0.030 2 144 20 20 PRO HD3 H 3.508 0.030 2 145 20 20 PRO HG2 H 1.953 0.030 2 146 20 20 PRO HG3 H 1.798 0.030 2 147 20 20 PRO C C 176.404 0.300 1 148 20 20 PRO CA C 62.994 0.300 1 149 20 20 PRO CB C 34.241 0.300 1 150 20 20 PRO CD C 50.541 0.300 1 151 20 20 PRO CG C 24.550 0.300 1 152 21 21 VAL H H 8.427 0.030 1 153 21 21 VAL HA H 3.937 0.030 1 154 21 21 VAL HB H 2.185 0.030 1 155 21 21 VAL HG1 H 1.015 0.030 1 156 21 21 VAL HG2 H 1.017 0.030 1 157 21 21 VAL C C 173.842 0.300 1 158 21 21 VAL CA C 64.409 0.300 1 159 21 21 VAL CB C 31.499 0.300 1 160 21 21 VAL CG1 C 21.748 0.300 2 161 21 21 VAL CG2 C 21.845 0.300 2 162 21 21 VAL N N 127.139 0.300 1 163 22 22 ASP H H 8.018 0.030 1 164 22 22 ASP HA H 4.495 0.030 1 165 22 22 ASP HB2 H 2.316 0.030 2 166 22 22 ASP HB3 H 3.091 0.030 2 167 22 22 ASP C C 175.380 0.300 1 168 22 22 ASP CA C 53.258 0.300 1 169 22 22 ASP CB C 41.367 0.300 1 170 22 22 ASP N N 124.673 0.300 1 171 23 23 SER H H 7.471 0.030 1 172 23 23 SER HA H 5.147 0.030 1 173 23 23 SER HB2 H 3.760 0.030 1 174 23 23 SER HB3 H 3.760 0.030 1 175 23 23 SER C C 172.939 0.300 1 176 23 23 SER CA C 55.851 0.300 1 177 23 23 SER CB C 66.351 0.300 1 178 23 23 SER N N 110.372 0.300 1 179 24 24 THR H H 8.305 0.030 1 180 24 24 THR HA H 4.525 0.030 1 181 24 24 THR HB H 3.966 0.030 1 182 24 24 THR HG2 H 0.583 0.030 1 183 24 24 THR C C 171.682 0.300 1 184 24 24 THR CA C 61.029 0.300 1 185 24 24 THR CB C 68.940 0.300 1 186 24 24 THR CG2 C 17.410 0.300 1 187 24 24 THR N N 114.087 0.300 1 188 25 25 THR H H 7.847 0.030 1 189 25 25 THR HA H 4.875 0.030 1 190 25 25 THR HB H 3.792 0.030 1 191 25 25 THR HG2 H 0.991 0.030 1 192 25 25 THR C C 173.159 0.300 1 193 25 25 THR CA C 59.982 0.300 1 194 25 25 THR CB C 71.254 0.300 1 195 25 25 THR CG2 C 22.053 0.300 1 196 25 25 THR N N 114.660 0.300 1 197 26 26 LEU H H 8.402 0.030 1 198 26 26 LEU HA H 4.192 0.030 1 199 26 26 LEU HB2 H -0.244 0.030 2 200 26 26 LEU HB3 H 0.074 0.030 2 201 26 26 LEU HD1 H -0.499 0.030 1 202 26 26 LEU HD2 H 0.137 0.030 1 203 26 26 LEU HG H 0.525 0.030 1 204 26 26 LEU C C 173.582 0.300 1 205 26 26 LEU CA C 52.690 0.300 1 206 26 26 LEU CB C 39.967 0.300 1 207 26 26 LEU CD1 C 25.118 0.300 2 208 26 26 LEU CD2 C 21.800 0.300 2 209 26 26 LEU CG C 25.234 0.300 1 210 26 26 LEU N N 124.733 0.300 1 211 27 27 ASP H H 8.594 0.030 1 212 27 27 ASP HA H 5.013 0.030 1 213 27 27 ASP HB2 H 2.342 0.030 2 214 27 27 ASP HB3 H 3.116 0.030 2 215 27 27 ASP C C 175.964 0.300 1 216 27 27 ASP CA C 53.175 0.300 1 217 27 27 ASP CB C 41.792 0.300 1 218 27 27 ASP N N 121.677 0.300 1 219 28 28 GLY H H 9.257 0.030 1 220 28 28 GLY HA2 H 5.326 0.030 2 221 28 28 GLY HA3 H 3.799 0.030 2 222 28 28 GLY C C 177.298 0.300 1 223 28 28 GLY CA C 46.096 0.300 1 224 28 28 GLY N N 115.674 0.300 1 225 29 29 SER H H 8.904 0.030 1 226 29 29 SER HA H 4.202 0.030 1 227 29 29 SER HB2 H 3.980 0.030 2 228 29 29 SER HB3 H 3.832 0.030 2 229 29 29 SER C C 175.744 0.300 1 230 29 29 SER CA C 61.718 0.300 1 231 29 29 SER CB C 63.359 0.300 1 232 29 29 SER N N 117.250 0.300 1 233 30 30 LYS H H 8.656 0.030 1 234 30 30 LYS HA H 4.437 0.030 1 235 30 30 LYS HB2 H 1.946 0.030 2 236 30 30 LYS HB3 H 1.758 0.030 2 237 30 30 LYS HD2 H 1.686 0.030 1 238 30 30 LYS HD3 H 1.686 0.030 1 239 30 30 LYS HE2 H 3.005 0.030 1 240 30 30 LYS HE3 H 3.005 0.030 1 241 30 30 LYS HG2 H 1.542 0.030 2 242 30 30 LYS HG3 H 1.456 0.030 2 243 30 30 LYS C C 177.610 0.300 1 244 30 30 LYS CA C 57.134 0.300 1 245 30 30 LYS CB C 31.317 0.300 1 246 30 30 LYS CD C 28.767 0.300 1 247 30 30 LYS CE C 42.152 0.300 1 248 30 30 LYS CG C 25.230 0.300 1 249 30 30 LYS N N 122.564 0.300 1 250 31 31 SER H H 8.353 0.030 1 251 31 31 SER HA H 4.497 0.030 1 252 31 31 SER HB2 H 4.067 0.030 2 253 31 31 SER HB3 H 3.832 0.030 2 254 31 31 SER C C 173.539 0.300 1 255 31 31 SER CA C 60.505 0.300 1 256 31 31 SER CB C 64.094 0.300 1 257 31 31 SER N N 116.090 0.300 1 258 32 32 SER H H 7.954 0.030 1 259 32 32 SER HA H 4.596 0.030 1 260 32 32 SER HB2 H 4.036 0.030 2 261 32 32 SER HB3 H 3.869 0.030 2 262 32 32 SER C C 174.293 0.300 1 263 32 32 SER CA C 58.025 0.300 1 264 32 32 SER CB C 64.371 0.300 1 265 33 33 ASP H H 8.146 0.030 1 266 33 33 ASP HA H 4.582 0.030 1 267 33 33 ASP HB2 H 2.702 0.030 1 268 33 33 ASP HB3 H 2.702 0.030 1 269 33 33 ASP C C 176.537 0.300 1 270 33 33 ASP CA C 55.234 0.300 1 271 33 33 ASP CB C 40.917 0.300 1 272 33 33 ASP N N 122.362 0.300 1 273 34 34 ASP H H 8.381 0.030 1 274 34 34 ASP HA H 4.529 0.030 1 275 34 34 ASP HB2 H 2.732 0.030 2 276 34 34 ASP HB3 H 2.672 0.030 2 277 34 34 ASP C C 176.158 0.300 1 278 34 34 ASP CA C 55.166 0.300 1 279 34 34 ASP CB C 41.081 0.300 1 280 34 34 ASP N N 118.531 0.300 1 281 35 35 GLN H H 7.888 0.030 1 282 35 35 GLN HA H 4.381 0.030 1 283 35 35 GLN HB2 H 2.161 0.030 2 284 35 35 GLN HB3 H 1.948 0.030 2 285 35 35 GLN HE21 H 7.555 0.030 2 286 35 35 GLN HE22 H 6.735 0.030 2 287 35 35 GLN HG2 H 2.319 0.030 1 288 35 35 GLN HG3 H 2.319 0.030 1 289 35 35 GLN C C 175.134 0.300 1 290 35 35 GLN CA C 55.392 0.300 1 291 35 35 GLN CB C 29.956 0.300 1 292 35 35 GLN CG C 33.651 0.300 1 293 35 35 GLN NE2 N 112.187 0.300 1 294 36 36 LYS H H 8.455 0.030 1 295 36 36 LYS HA H 4.273 0.030 1 296 36 36 LYS HB2 H 1.759 0.030 2 297 36 36 LYS HB3 H 1.739 0.030 2 298 36 36 LYS HD2 H 1.642 0.030 1 299 36 36 LYS HD3 H 1.642 0.030 1 300 36 36 LYS HE2 H 2.966 0.030 1 301 36 36 LYS HE3 H 2.966 0.030 1 302 36 36 LYS HG2 H 1.417 0.030 2 303 36 36 LYS HG3 H 1.301 0.030 2 304 36 36 LYS C C 175.587 0.300 1 305 36 36 LYS CA C 56.365 0.300 1 306 36 36 LYS CB C 32.777 0.300 1 307 36 36 LYS CD C 28.950 0.300 1 308 36 36 LYS CE C 42.228 0.300 1 309 36 36 LYS CG C 24.928 0.300 1 310 36 36 LYS N N 120.918 0.300 1 311 37 37 ILE H H 8.097 0.030 1 312 37 37 ILE HA H 4.032 0.030 1 313 37 37 ILE HB H 1.763 0.030 1 314 37 37 ILE HD1 H 0.564 0.030 1 315 37 37 ILE HG12 H 1.252 0.030 2 316 37 37 ILE HG13 H 1.091 0.030 2 317 37 37 ILE HG2 H 0.172 0.030 1 318 37 37 ILE C C 175.627 0.300 1 319 37 37 ILE CA C 60.134 0.300 1 320 37 37 ILE CB C 37.642 0.300 1 321 37 37 ILE CD1 C 10.853 0.300 1 322 37 37 ILE CG1 C 27.480 0.300 1 323 37 37 ILE CG2 C 18.950 0.300 1 324 37 37 ILE N N 123.102 0.300 1 325 38 38 ILE H H 8.632 0.030 1 326 38 38 ILE HA H 4.424 0.030 1 327 38 38 ILE HB H 1.860 0.030 1 328 38 38 ILE HD1 H 0.734 0.030 1 329 38 38 ILE HG12 H 1.112 0.030 2 330 38 38 ILE HG13 H 0.922 0.030 2 331 38 38 ILE HG2 H 0.772 0.030 1 332 38 38 ILE CA C 60.575 0.300 1 333 38 38 ILE CB C 38.825 0.300 1 334 38 38 ILE CD1 C 12.826 0.300 1 335 38 38 ILE CG1 C 26.508 0.300 1 336 38 38 ILE CG2 C 17.865 0.300 1 337 39 39 SER HA H 4.672 0.030 1 338 39 39 SER HB2 H 3.779 0.030 2 339 39 39 SER HB3 H 3.633 0.030 2 340 39 39 SER C C 170.845 0.300 1 341 39 39 SER CA C 57.440 0.300 1 342 39 39 SER CB C 65.338 0.300 1 343 40 40 TYR H H 8.570 0.030 1 344 40 40 TYR HA H 4.596 0.030 1 345 40 40 TYR HB2 H 2.414 0.030 2 346 40 40 TYR HB3 H 2.216 0.030 2 347 40 40 TYR HD1 H 6.898 0.030 1 348 40 40 TYR HD2 H 6.898 0.030 1 349 40 40 TYR HE1 H 6.656 0.030 1 350 40 40 TYR HE2 H 6.656 0.030 1 351 40 40 TYR C C 175.365 0.300 1 352 40 40 TYR CA C 57.267 0.300 1 353 40 40 TYR CB C 42.347 0.300 1 354 40 40 TYR CD1 C 133.367 0.300 1 355 40 40 TYR CD2 C 133.367 0.300 1 356 40 40 TYR CE1 C 117.801 0.300 1 357 40 40 TYR CE2 C 117.801 0.300 1 358 40 40 TYR N N 120.626 0.300 1 359 41 41 LEU H H 8.170 0.030 1 360 41 41 LEU HA H 5.109 0.030 1 361 41 41 LEU HB2 H 1.656 0.030 2 362 41 41 LEU HB3 H 1.397 0.030 2 363 41 41 LEU HD1 H 0.820 0.030 1 364 41 41 LEU HD2 H 0.950 0.030 1 365 41 41 LEU HG H 1.354 0.030 1 366 41 41 LEU C C 174.957 0.300 1 367 41 41 LEU CA C 55.199 0.300 1 368 41 41 LEU CB C 45.356 0.300 1 369 41 41 LEU CD1 C 25.875 0.300 2 370 41 41 LEU CD2 C 22.776 0.300 2 371 41 41 LEU CG C 27.855 0.300 1 372 41 41 LEU N N 121.627 0.300 1 373 42 42 TRP H H 9.358 0.030 1 374 42 42 TRP HA H 5.509 0.030 1 375 42 42 TRP HB2 H 3.059 0.030 2 376 42 42 TRP HB3 H 2.903 0.030 2 377 42 42 TRP HD1 H 7.542 0.030 1 378 42 42 TRP HE1 H 9.193 0.030 1 379 42 42 TRP HE3 H 7.260 0.030 1 380 42 42 TRP HH2 H 7.222 0.030 1 381 42 42 TRP HZ2 H 7.237 0.030 1 382 42 42 TRP HZ3 H 6.883 0.030 1 383 42 42 TRP C C 175.840 0.300 1 384 42 42 TRP CA C 56.409 0.300 1 385 42 42 TRP CB C 32.104 0.300 1 386 42 42 TRP CD1 C 129.040 0.300 1 387 42 42 TRP CE3 C 119.391 0.300 1 388 42 42 TRP CH2 C 123.905 0.300 1 389 42 42 TRP CZ2 C 115.283 0.300 1 390 42 42 TRP CZ3 C 121.820 0.300 1 391 42 42 TRP N N 129.582 0.300 1 392 42 42 TRP NE1 N 127.970 0.300 1 393 43 43 GLU H H 9.119 0.030 1 394 43 43 GLU HA H 4.712 0.030 1 395 43 43 GLU HB2 H 1.993 0.030 2 396 43 43 GLU HB3 H 1.889 0.030 2 397 43 43 GLU HG2 H 2.118 0.030 2 398 43 43 GLU HG3 H 2.199 0.030 2 399 43 43 GLU C C 175.177 0.300 1 400 43 43 GLU CA C 54.823 0.300 1 401 43 43 GLU CB C 35.401 0.300 1 402 43 43 GLU CG C 37.231 0.300 1 403 43 43 GLU N N 116.775 0.300 1 404 44 44 LYS H H 9.216 0.030 1 405 44 44 LYS HA H 4.463 0.030 1 406 44 44 LYS HB2 H 2.022 0.030 2 407 44 44 LYS HB3 H 1.627 0.030 2 408 44 44 LYS HD2 H 1.489 0.030 2 409 44 44 LYS HD3 H 1.464 0.030 2 410 44 44 LYS HE2 H 2.919 0.030 2 411 44 44 LYS HE3 H 2.863 0.030 2 412 44 44 LYS HG2 H 0.954 0.030 2 413 44 44 LYS HG3 H 1.201 0.030 2 414 44 44 LYS C C 175.877 0.300 1 415 44 44 LYS CA C 57.041 0.300 1 416 44 44 LYS CB C 31.432 0.300 1 417 44 44 LYS CD C 29.736 0.300 1 418 44 44 LYS CE C 41.244 0.300 1 419 44 44 LYS CG C 24.382 0.300 1 420 44 44 LYS N N 124.157 0.300 1 421 45 45 THR H H 8.985 0.030 1 422 45 45 THR HA H 4.422 0.030 1 423 45 45 THR HB H 3.997 0.030 1 424 45 45 THR HG2 H 1.170 0.030 1 425 45 45 THR C C 174.676 0.300 1 426 45 45 THR CA C 63.292 0.300 1 427 45 45 THR CB C 69.400 0.300 1 428 45 45 THR CG2 C 22.776 0.300 1 429 45 45 THR N N 123.683 0.300 1 430 46 46 GLN H H 7.976 0.030 1 431 46 46 GLN HA H 4.591 0.030 1 432 46 46 GLN HB2 H 1.946 0.030 2 433 46 46 GLN HB3 H 1.839 0.030 2 434 46 46 GLN HE21 H 6.811 0.030 2 435 46 46 GLN HE22 H 7.423 0.030 2 436 46 46 GLN HG2 H 2.284 0.030 1 437 46 46 GLN HG3 H 2.284 0.030 1 438 46 46 GLN C C 174.409 0.300 1 439 46 46 GLN CA C 55.706 0.300 1 440 46 46 GLN CB C 33.325 0.300 1 441 46 46 GLN CG C 33.900 0.300 1 442 46 46 GLN N N 119.564 0.300 1 443 46 46 GLN NE2 N 111.660 0.300 1 444 47 47 GLY H H 8.460 0.030 1 445 47 47 GLY HA2 H 4.312 0.030 2 446 47 47 GLY HA3 H 3.703 0.030 2 447 47 47 GLY C C 171.536 0.300 1 448 47 47 GLY CA C 44.450 0.300 1 449 47 47 GLY N N 111.420 0.300 1 450 48 48 PRO HA H 4.243 0.030 1 451 48 48 PRO HB2 H 2.287 0.030 2 452 48 48 PRO HB3 H 1.880 0.030 2 453 48 48 PRO HD2 H 1.752 0.030 2 454 48 48 PRO HD3 H 3.073 0.030 2 455 48 48 PRO HG2 H 1.825 0.030 2 456 48 48 PRO HG3 H 1.773 0.030 2 457 48 48 PRO C C 175.426 0.300 1 458 48 48 PRO CA C 63.472 0.300 1 459 48 48 PRO CB C 32.367 0.300 1 460 48 48 PRO CD C 48.825 0.300 1 461 48 48 PRO CG C 27.009 0.300 1 462 49 49 ASP H H 8.187 0.030 1 463 49 49 ASP HA H 4.678 0.030 1 464 49 49 ASP HB2 H 2.775 0.030 2 465 49 49 ASP HB3 H 2.587 0.030 2 466 49 49 ASP C C 177.442 0.300 1 467 49 49 ASP CA C 54.626 0.300 1 468 49 49 ASP CB C 41.693 0.300 1 469 49 49 ASP N N 119.309 0.300 1 470 50 50 GLY H H 8.583 0.030 1 471 50 50 GLY HA2 H 4.404 0.030 2 472 50 50 GLY HA3 H 3.715 0.030 2 473 50 50 GLY C C 174.235 0.300 1 474 50 50 GLY CA C 45.730 0.300 1 475 51 51 VAL H H 7.105 0.030 1 476 51 51 VAL HA H 4.506 0.030 1 477 51 51 VAL HB H 2.191 0.030 1 478 51 51 VAL HG1 H 1.025 0.030 1 479 51 51 VAL HG2 H 0.981 0.030 1 480 51 51 VAL C C 175.052 0.300 1 481 51 51 VAL CA C 60.722 0.300 1 482 51 51 VAL CB C 32.534 0.300 1 483 51 51 VAL CG1 C 21.950 0.300 2 484 51 51 VAL CG2 C 22.200 0.300 2 485 51 51 VAL N N 116.560 0.300 1 486 52 52 GLN H H 8.463 0.030 1 487 52 52 GLN HA H 4.646 0.030 1 488 52 52 GLN HB2 H 1.974 0.030 2 489 52 52 GLN HB3 H 1.923 0.030 2 490 52 52 GLN HE21 H 6.775 0.030 2 491 52 52 GLN HE22 H 7.387 0.030 2 492 52 52 GLN HG2 H 2.236 0.030 1 493 52 52 GLN HG3 H 2.236 0.030 1 494 52 52 GLN C C 173.983 0.300 1 495 52 52 GLN CA C 54.598 0.300 1 496 52 52 GLN CB C 30.490 0.300 1 497 52 52 GLN CG C 33.609 0.300 1 498 52 52 GLN N N 124.401 0.300 1 499 52 52 GLN NE2 N 112.449 0.300 1 500 53 53 LEU H H 8.666 0.030 1 501 53 53 LEU HA H 4.991 0.030 1 502 53 53 LEU HB2 H 1.408 0.030 2 503 53 53 LEU HB3 H 1.633 0.030 2 504 53 53 LEU HD1 H 0.705 0.030 1 505 53 53 LEU HD2 H 0.861 0.030 1 506 53 53 LEU HG H 1.496 0.030 1 507 53 53 LEU C C 175.841 0.300 1 508 53 53 LEU CA C 54.231 0.300 1 509 53 53 LEU CB C 44.416 0.300 1 510 53 53 LEU CD1 C 26.009 0.300 2 511 53 53 LEU CD2 C 25.372 0.300 2 512 53 53 LEU CG C 28.525 0.300 1 513 53 53 LEU N N 125.307 0.300 1 514 54 54 GLU H H 9.199 0.030 1 515 54 54 GLU HA H 4.584 0.030 1 516 54 54 GLU HB2 H 1.771 0.030 2 517 54 54 GLU HB3 H 1.917 0.030 2 518 54 54 GLU HG2 H 2.183 0.030 2 519 54 54 GLU HG3 H 2.142 0.030 2 520 54 54 GLU C C 175.809 0.300 1 521 54 54 GLU CA C 54.549 0.300 1 522 54 54 GLU CB C 32.206 0.300 1 523 54 54 GLU CG C 35.944 0.300 1 524 54 54 GLU N N 124.649 0.300 1 525 55 55 ASN H H 9.121 0.030 1 526 55 55 ASN HA H 4.499 0.030 1 527 55 55 ASN HB2 H 2.995 0.030 2 528 55 55 ASN HB3 H 3.240 0.030 2 529 55 55 ASN HD21 H 6.930 0.030 2 530 55 55 ASN HD22 H 7.829 0.030 2 531 55 55 ASN C C 175.289 0.300 1 532 55 55 ASN CA C 54.334 0.300 1 533 55 55 ASN CB C 36.853 0.300 1 534 55 55 ASN N N 118.981 0.300 1 535 55 55 ASN ND2 N 114.957 0.300 1 536 56 56 ALA H H 8.333 0.030 1 537 56 56 ALA HA H 4.123 0.030 1 538 56 56 ALA HB H 1.662 0.030 1 539 56 56 ALA C C 176.464 0.300 1 540 56 56 ALA CA C 54.603 0.300 1 541 56 56 ALA CB C 18.968 0.300 1 542 56 56 ALA N N 116.761 0.300 1 543 57 57 ASN H H 8.159 0.030 1 544 57 57 ASN HA H 5.639 0.030 1 545 57 57 ASN HB2 H 2.999 0.030 2 546 57 57 ASN HB3 H 3.076 0.030 2 547 57 57 ASN HD21 H 7.840 0.030 2 548 57 57 ASN HD22 H 7.007 0.030 2 549 57 57 ASN C C 175.158 0.300 1 550 57 57 ASN CA C 51.840 0.300 1 551 57 57 ASN CB C 38.041 0.300 1 552 57 57 ASN N N 113.162 0.300 1 553 57 57 ASN ND2 N 112.136 0.300 1 554 58 58 SER H H 7.760 0.030 1 555 58 58 SER HA H 4.744 0.030 1 556 58 58 SER HB2 H 3.834 0.030 1 557 58 58 SER HB3 H 3.834 0.030 1 558 58 58 SER C C 171.454 0.300 1 559 58 58 SER CA C 56.754 0.300 1 560 58 58 SER CB C 66.238 0.300 1 561 58 58 SER N N 116.934 0.300 1 562 59 59 SER H H 7.911 0.030 1 563 59 59 SER HA H 3.179 0.030 1 564 59 59 SER HB2 H 2.715 0.030 2 565 59 59 SER HB3 H 3.172 0.030 2 566 59 59 SER C C 174.397 0.300 1 567 59 59 SER CA C 60.684 0.300 1 568 59 59 SER CB C 62.593 0.300 1 569 59 59 SER N N 113.087 0.300 1 570 60 60 VAL H H 7.142 0.030 1 571 60 60 VAL HA H 5.214 0.030 1 572 60 60 VAL HB H 1.842 0.030 1 573 60 60 VAL HG1 H 0.897 0.030 1 574 60 60 VAL HG2 H 0.655 0.030 1 575 60 60 VAL C C 175.136 0.300 1 576 60 60 VAL CA C 60.917 0.300 1 577 60 60 VAL CB C 33.211 0.300 1 578 60 60 VAL CG1 C 20.575 0.300 2 579 60 60 VAL CG2 C 20.936 0.300 2 580 60 60 VAL N N 120.556 0.300 1 581 61 61 ALA H H 8.119 0.030 1 582 61 61 ALA HA H 4.658 0.030 1 583 61 61 ALA HB H 0.438 0.030 1 584 61 61 ALA C C 176.780 0.300 1 585 61 61 ALA CA C 49.916 0.300 1 586 61 61 ALA CB C 20.601 0.300 1 587 61 61 ALA N N 130.773 0.300 1 588 62 62 THR H H 8.247 0.030 1 589 62 62 THR HA H 4.535 0.030 1 590 62 62 THR HB H 3.741 0.030 1 591 62 62 THR HG2 H 0.960 0.030 1 592 62 62 THR C C 172.697 0.300 1 593 62 62 THR CA C 62.190 0.300 1 594 62 62 THR CB C 71.028 0.300 1 595 62 62 THR CG2 C 21.206 0.300 1 596 62 62 THR N N 115.166 0.300 1 597 63 63 VAL H H 8.609 0.030 1 598 63 63 VAL HA H 5.037 0.030 1 599 63 63 VAL HB H 1.422 0.030 1 600 63 63 VAL HG1 H 0.419 0.030 1 601 63 63 VAL HG2 H 0.266 0.030 1 602 63 63 VAL C C 174.489 0.300 1 603 63 63 VAL CA C 59.267 0.300 1 604 63 63 VAL CB C 33.786 0.300 1 605 63 63 VAL CG1 C 21.985 0.300 2 606 63 63 VAL CG2 C 20.954 0.300 2 607 63 63 VAL N N 124.587 0.300 1 608 64 64 THR H H 8.653 0.030 1 609 64 64 THR HA H 4.794 0.030 1 610 64 64 THR HB H 4.268 0.030 1 611 64 64 THR HG2 H 1.076 0.030 1 612 64 64 THR C C 174.184 0.300 1 613 64 64 THR CA C 59.773 0.300 1 614 64 64 THR CB C 71.595 0.300 1 615 64 64 THR CG2 C 21.408 0.300 1 616 64 64 THR N N 116.265 0.300 1 617 65 65 GLY H H 8.485 0.030 1 618 65 65 GLY HA2 H 3.806 0.030 2 619 65 65 GLY HA3 H 4.149 0.030 2 620 65 65 GLY C C 175.774 0.300 1 621 65 65 GLY CA C 46.245 0.300 1 622 65 65 GLY N N 108.366 0.300 1 623 66 66 LEU H H 7.947 0.030 1 624 66 66 LEU HA H 3.878 0.030 1 625 66 66 LEU HB2 H 1.277 0.030 2 626 66 66 LEU HB3 H 1.346 0.030 2 627 66 66 LEU HD1 H 0.295 0.030 1 628 66 66 LEU HD2 H 0.031 0.030 1 629 66 66 LEU HG H 1.110 0.030 1 630 66 66 LEU C C 175.084 0.300 1 631 66 66 LEU CA C 55.731 0.300 1 632 66 66 LEU CB C 42.275 0.300 1 633 66 66 LEU CD1 C 25.802 0.300 2 634 66 66 LEU CD2 C 21.924 0.300 2 635 66 66 LEU CG C 26.738 0.300 1 636 66 66 LEU N N 118.555 0.300 1 637 67 67 GLN H H 8.334 0.030 1 638 67 67 GLN HA H 4.543 0.030 1 639 67 67 GLN HB2 H 2.243 0.030 2 640 67 67 GLN HB3 H 1.894 0.030 2 641 67 67 GLN HE21 H 7.548 0.030 2 642 67 67 GLN HE22 H 6.851 0.030 2 643 67 67 GLN HG2 H 2.307 0.030 2 644 67 67 GLN HG3 H 2.394 0.030 2 645 67 67 GLN C C 173.246 0.300 1 646 67 67 GLN CA C 53.239 0.300 1 647 67 67 GLN CB C 32.714 0.300 1 648 67 67 GLN CG C 33.542 0.300 1 649 67 67 GLN N N 119.377 0.300 1 650 67 67 GLN NE2 N 112.519 0.300 1 651 68 68 VAL H H 7.916 0.030 1 652 68 68 VAL HA H 3.589 0.030 1 653 68 68 VAL HB H 1.915 0.030 1 654 68 68 VAL HG1 H 1.029 0.030 1 655 68 68 VAL HG2 H 1.021 0.030 1 656 68 68 VAL C C 176.357 0.300 1 657 68 68 VAL CA C 64.226 0.300 1 658 68 68 VAL CB C 31.974 0.300 1 659 68 68 VAL CG1 C 23.074 0.300 2 660 68 68 VAL CG2 C 21.030 0.300 2 661 68 68 VAL N N 115.808 0.300 1 662 69 69 GLY H H 8.552 0.030 1 663 69 69 GLY HA2 H 4.182 0.030 2 664 69 69 GLY HA3 H 3.843 0.030 2 665 69 69 GLY C C 170.947 0.300 1 666 69 69 GLY CA C 44.323 0.300 1 667 69 69 GLY N N 113.523 0.300 1 668 70 70 THR H H 8.032 0.030 1 669 70 70 THR HA H 4.980 0.030 1 670 70 70 THR HB H 3.889 0.030 1 671 70 70 THR HG2 H 1.076 0.030 1 672 70 70 THR C C 173.138 0.300 1 673 70 70 THR CA C 62.075 0.300 1 674 70 70 THR CB C 70.418 0.300 1 675 70 70 THR CG2 C 21.409 0.300 1 676 70 70 THR N N 114.183 0.300 1 677 71 71 TYR H H 9.526 0.030 1 678 71 71 TYR HA H 4.819 0.030 1 679 71 71 TYR HB2 H 3.091 0.030 2 680 71 71 TYR HB3 H 2.439 0.030 2 681 71 71 TYR HD1 H 6.985 0.030 1 682 71 71 TYR HD2 H 6.985 0.030 1 683 71 71 TYR HE1 H 7.121 0.030 1 684 71 71 TYR HE2 H 7.121 0.030 1 685 71 71 TYR C C 175.554 0.300 1 686 71 71 TYR CA C 56.026 0.300 1 687 71 71 TYR CB C 42.836 0.300 1 688 71 71 TYR CD1 C 132.722 0.300 1 689 71 71 TYR CD2 C 132.722 0.300 1 690 71 71 TYR CE1 C 118.790 0.300 1 691 71 71 TYR CE2 C 118.790 0.300 1 692 71 71 TYR N N 124.987 0.300 1 693 72 72 VAL H H 8.332 0.030 1 694 72 72 VAL HA H 4.936 0.030 1 695 72 72 VAL HB H 1.659 0.030 1 696 72 72 VAL HG1 H 0.870 0.030 1 697 72 72 VAL HG2 H 0.877 0.030 1 698 72 72 VAL C C 175.506 0.300 1 699 72 72 VAL CA C 61.767 0.300 1 700 72 72 VAL CB C 34.558 0.300 1 701 72 72 VAL CG1 C 21.166 0.300 2 702 72 72 VAL CG2 C 20.200 0.300 2 703 72 72 VAL N N 119.940 0.300 1 704 73 73 PHE H H 9.142 0.030 1 705 73 73 PHE HA H 5.598 0.030 1 706 73 73 PHE HB2 H 3.216 0.030 2 707 73 73 PHE HB3 H 3.013 0.030 2 708 73 73 PHE HD1 H 7.060 0.030 1 709 73 73 PHE HD2 H 7.060 0.030 1 710 73 73 PHE HE1 H 6.906 0.030 1 711 73 73 PHE HE2 H 6.906 0.030 1 712 73 73 PHE HZ H 6.737 0.030 1 713 73 73 PHE C C 174.746 0.300 1 714 73 73 PHE CA C 56.284 0.300 1 715 73 73 PHE CB C 42.667 0.300 1 716 73 73 PHE CD1 C 132.231 0.300 1 717 73 73 PHE CD2 C 132.231 0.300 1 718 73 73 PHE CE1 C 130.030 0.300 1 719 73 73 PHE CE2 C 130.030 0.300 1 720 73 73 PHE CZ C 128.388 0.300 1 721 73 73 PHE N N 124.659 0.300 1 722 74 74 THR H H 9.608 0.030 1 723 74 74 THR HA H 5.070 0.030 1 724 74 74 THR HB H 3.785 0.030 1 725 74 74 THR HG2 H 1.050 0.030 1 726 74 74 THR C C 172.095 0.300 1 727 74 74 THR CA C 62.049 0.300 1 728 74 74 THR CB C 71.416 0.300 1 729 74 74 THR CG2 C 21.333 0.300 1 730 74 74 THR N N 118.168 0.300 1 731 75 75 LEU H H 9.220 0.030 1 732 75 75 LEU HA H 4.518 0.030 1 733 75 75 LEU HB2 H -0.617 0.030 2 734 75 75 LEU HB3 H 1.024 0.030 2 735 75 75 LEU HD1 H -0.216 0.030 1 736 75 75 LEU HD2 H 0.478 0.030 1 737 75 75 LEU HG H 0.842 0.030 1 738 75 75 LEU C C 175.082 0.300 1 739 75 75 LEU CA C 52.840 0.300 1 740 75 75 LEU CB C 43.137 0.300 1 741 75 75 LEU CD1 C 20.231 0.300 2 742 75 75 LEU CD2 C 26.792 0.300 2 743 75 75 LEU CG C 26.784 0.300 1 744 75 75 LEU N N 131.152 0.300 1 745 76 76 THR H H 9.129 0.030 1 746 76 76 THR HA H 4.963 0.030 1 747 76 76 THR HB H 3.859 0.030 1 748 76 76 THR HG2 H 1.012 0.030 1 749 76 76 THR C C 174.960 0.300 1 750 76 76 THR CA C 61.867 0.300 1 751 76 76 THR CB C 69.867 0.300 1 752 76 76 THR CG2 C 21.012 0.300 1 753 76 76 THR N N 123.237 0.300 1 754 77 77 VAL H H 8.936 0.030 1 755 77 77 VAL HA H 5.039 0.030 1 756 77 77 VAL HB H 1.823 0.030 1 757 77 77 VAL HG1 H 0.611 0.030 1 758 77 77 VAL HG2 H 0.624 0.030 1 759 77 77 VAL CA C 58.284 0.300 1 760 77 77 VAL CB C 34.331 0.300 1 761 77 77 VAL CG1 C 21.924 0.300 2 762 77 77 VAL CG2 C 19.614 0.300 2 763 77 77 VAL N N 122.799 0.300 1 764 78 78 LYS H H 7.613 0.030 1 765 78 78 LYS HA H 5.121 0.030 1 766 78 78 LYS HB2 H 1.513 0.030 2 767 78 78 LYS HB3 H 1.642 0.030 2 768 78 78 LYS HD2 H 1.601 0.030 2 769 78 78 LYS HD3 H 1.507 0.030 2 770 78 78 LYS HE2 H 2.832 0.030 1 771 78 78 LYS HE3 H 2.832 0.030 1 772 78 78 LYS HG2 H 1.318 0.030 2 773 78 78 LYS HG3 H 1.181 0.030 2 774 78 78 LYS C C 175.643 0.300 1 775 78 78 LYS CA C 54.450 0.300 1 776 78 78 LYS CB C 35.917 0.300 1 777 78 78 LYS CD C 29.339 0.300 1 778 78 78 LYS CE C 41.849 0.300 1 779 78 78 LYS CG C 25.142 0.300 1 780 78 78 LYS N N 120.135 0.300 1 781 79 79 ASP H H 8.171 0.030 1 782 79 79 ASP HA H 5.093 0.030 1 783 79 79 ASP HB2 H 3.225 0.030 2 784 79 79 ASP HB3 H 2.564 0.030 2 785 79 79 ASP C C 178.110 0.300 1 786 79 79 ASP CA C 52.376 0.300 1 787 79 79 ASP CB C 42.808 0.300 1 788 79 79 ASP N N 124.172 0.300 1 789 80 80 GLU H H 8.287 0.030 1 790 80 80 GLU HA H 4.111 0.030 1 791 80 80 GLU HB2 H 2.153 0.030 2 792 80 80 GLU HB3 H 2.014 0.030 2 793 80 80 GLU HG2 H 2.234 0.030 2 794 80 80 GLU HG3 H 2.301 0.030 2 795 80 80 GLU C C 177.035 0.300 1 796 80 80 GLU CA C 58.182 0.300 1 797 80 80 GLU CB C 29.565 0.300 1 798 80 80 GLU CG C 36.200 0.300 1 799 81 81 ARG H H 8.313 0.030 1 800 81 81 ARG HA H 4.391 0.030 1 801 81 81 ARG HB2 H 2.007 0.030 1 802 81 81 ARG HB3 H 2.007 0.030 1 803 81 81 ARG HD2 H 3.159 0.030 2 804 81 81 ARG HD3 H 3.226 0.030 2 805 81 81 ARG HG2 H 1.619 0.030 2 806 81 81 ARG HG3 H 1.588 0.030 2 807 81 81 ARG C C 175.606 0.300 1 808 81 81 ARG CA C 55.567 0.300 1 809 81 81 ARG CB C 29.481 0.300 1 810 81 81 ARG CD C 43.415 0.300 1 811 81 81 ARG CG C 27.355 0.300 1 812 81 81 ARG N N 120.564 0.300 1 813 82 82 ASN H H 8.466 0.030 1 814 82 82 ASN HA H 4.168 0.030 1 815 82 82 ASN HB2 H 2.934 0.030 2 816 82 82 ASN HB3 H 3.106 0.030 2 817 82 82 ASN HD21 H 7.463 0.030 2 818 82 82 ASN HD22 H 6.768 0.030 2 819 82 82 ASN C C 174.160 0.300 1 820 82 82 ASN CA C 54.661 0.300 1 821 82 82 ASN CB C 37.339 0.300 1 822 82 82 ASN N N 114.128 0.300 1 823 82 82 ASN ND2 N 112.585 0.300 1 824 83 83 LEU H H 8.329 0.030 1 825 83 83 LEU HA H 4.444 0.030 1 826 83 83 LEU HB2 H 1.508 0.030 2 827 83 83 LEU HB3 H 1.776 0.030 2 828 83 83 LEU HD1 H 0.899 0.030 1 829 83 83 LEU HD2 H 0.834 0.030 1 830 83 83 LEU HG H 1.494 0.030 1 831 83 83 LEU C C 177.058 0.300 1 832 83 83 LEU CA C 54.976 0.300 1 833 83 83 LEU CB C 41.450 0.300 1 834 83 83 LEU CD1 C 24.609 0.300 2 835 83 83 LEU CD2 C 23.604 0.300 2 836 83 83 LEU CG C 26.825 0.300 1 837 83 83 LEU N N 121.375 0.300 1 838 84 84 GLN H H 8.681 0.030 1 839 84 84 GLN HA H 5.539 0.030 1 840 84 84 GLN HB2 H 1.883 0.030 1 841 84 84 GLN HB3 H 1.883 0.030 1 842 84 84 GLN HE21 H 7.436 0.030 2 843 84 84 GLN HE22 H 6.812 0.030 2 844 84 84 GLN HG2 H 2.082 0.030 2 845 84 84 GLN HG3 H 2.157 0.030 2 846 84 84 GLN C C 175.451 0.300 1 847 84 84 GLN CA C 54.300 0.300 1 848 84 84 GLN CB C 32.241 0.300 1 849 84 84 GLN CG C 34.839 0.300 1 850 84 84 GLN N N 124.619 0.300 1 851 84 84 GLN NE2 N 111.897 0.300 1 852 85 85 SER H H 8.678 0.030 1 853 85 85 SER HA H 4.703 0.030 1 854 85 85 SER HB2 H 3.861 0.030 1 855 85 85 SER HB3 H 3.861 0.030 1 856 85 85 SER C C 172.487 0.300 1 857 85 85 SER CA C 57.549 0.300 1 858 85 85 SER CB C 65.557 0.300 1 859 85 85 SER N N 117.098 0.300 1 860 86 86 GLN H H 8.549 0.030 1 861 86 86 GLN HA H 5.838 0.030 1 862 86 86 GLN HB2 H 1.853 0.030 2 863 86 86 GLN HB3 H 1.783 0.030 2 864 86 86 GLN HE21 H 7.506 0.030 2 865 86 86 GLN HE22 H 6.857 0.030 2 866 86 86 GLN HG2 H 2.388 0.030 2 867 86 86 GLN HG3 H 2.185 0.030 2 868 86 86 GLN C C 175.539 0.300 1 869 86 86 GLN CA C 54.005 0.300 1 870 86 86 GLN CB C 34.257 0.300 1 871 86 86 GLN CG C 34.355 0.300 1 872 86 86 GLN N N 118.107 0.300 1 873 86 86 GLN NE2 N 113.258 0.300 1 874 87 87 SER H H 8.698 0.030 1 875 87 87 SER HA H 4.664 0.030 1 876 87 87 SER HB2 H 3.170 0.030 2 877 87 87 SER HB3 H 3.773 0.030 2 878 87 87 SER C C 172.558 0.300 1 879 87 87 SER CA C 57.001 0.300 1 880 87 87 SER CB C 63.993 0.300 1 881 87 87 SER N N 116.551 0.300 1 882 88 88 SER H H 8.544 0.030 1 883 88 88 SER HA H 5.895 0.030 1 884 88 88 SER HB2 H 3.806 0.030 2 885 88 88 SER HB3 H 3.698 0.030 2 886 88 88 SER C C 172.175 0.300 1 887 88 88 SER CA C 57.456 0.300 1 888 88 88 SER CB C 66.751 0.300 1 889 88 88 SER N N 120.201 0.300 1 890 89 89 VAL H H 9.438 0.030 1 891 89 89 VAL HA H 4.681 0.030 1 892 89 89 VAL HB H 2.088 0.030 1 893 89 89 VAL HG1 H 1.087 0.030 1 894 89 89 VAL HG2 H 1.217 0.030 1 895 89 89 VAL C C 172.295 0.300 1 896 89 89 VAL CA C 60.192 0.300 1 897 89 89 VAL CB C 35.480 0.300 1 898 89 89 VAL CG1 C 22.983 0.300 2 899 89 89 VAL CG2 C 20.860 0.300 2 900 89 89 VAL N N 122.214 0.300 1 901 90 90 ASN H H 8.509 0.030 1 902 90 90 ASN HA H 5.713 0.030 1 903 90 90 ASN HB2 H 2.636 0.030 2 904 90 90 ASN HB3 H 2.463 0.030 2 905 90 90 ASN HD21 H 6.620 0.030 2 906 90 90 ASN HD22 H 7.863 0.030 2 907 90 90 ASN C C 174.778 0.300 1 908 90 90 ASN CA C 52.073 0.300 1 909 90 90 ASN CB C 40.525 0.300 1 910 90 90 ASN N N 124.416 0.300 1 911 90 90 ASN ND2 N 114.264 0.300 1 912 91 91 VAL H H 9.156 0.030 1 913 91 91 VAL HA H 4.890 0.030 1 914 91 91 VAL HB H 2.130 0.030 1 915 91 91 VAL HG1 H 0.932 0.030 1 916 91 91 VAL HG2 H 0.736 0.030 1 917 91 91 VAL C C 173.917 0.300 1 918 91 91 VAL CA C 61.358 0.300 1 919 91 91 VAL CB C 35.241 0.300 1 920 91 91 VAL CG1 C 21.459 0.300 2 921 91 91 VAL CG2 C 21.081 0.300 2 922 91 91 VAL N N 122.378 0.300 1 923 92 92 ILE H H 8.832 0.030 1 924 92 92 ILE HA H 4.853 0.030 1 925 92 92 ILE HB H 1.873 0.030 1 926 92 92 ILE HD1 H 0.947 0.030 1 927 92 92 ILE HG12 H 1.637 0.030 2 928 92 92 ILE HG13 H 1.365 0.030 2 929 92 92 ILE HG2 H 0.945 0.030 1 930 92 92 ILE C C 174.315 0.300 1 931 92 92 ILE CA C 60.818 0.300 1 932 92 92 ILE CB C 40.457 0.300 1 933 92 92 ILE CD1 C 14.169 0.300 1 934 92 92 ILE CG1 C 28.847 0.300 1 935 92 92 ILE CG2 C 18.215 0.300 1 936 92 92 ILE N N 129.389 0.300 1 937 93 93 VAL H H 9.198 0.030 1 938 93 93 VAL HA H 4.821 0.030 1 939 93 93 VAL HB H 2.675 0.030 1 940 93 93 VAL HG1 H 0.925 0.030 1 941 93 93 VAL HG2 H 0.608 0.030 1 942 93 93 VAL C C 176.224 0.300 1 943 93 93 VAL CA C 61.178 0.300 1 944 93 93 VAL CB C 32.245 0.300 1 945 93 93 VAL CG1 C 22.393 0.300 2 946 93 93 VAL CG2 C 21.284 0.300 2 947 93 93 VAL N N 128.105 0.300 1 948 94 94 LYS H H 9.141 0.030 1 949 94 94 LYS HA H 4.785 0.030 1 950 94 94 LYS HB2 H 1.916 0.030 1 951 94 94 LYS HB3 H 1.916 0.030 1 952 94 94 LYS HD2 H 1.645 0.030 1 953 94 94 LYS HD3 H 1.645 0.030 1 954 94 94 LYS HE2 H 2.887 0.030 1 955 94 94 LYS HE3 H 2.887 0.030 1 956 94 94 LYS HG2 H 1.463 0.030 2 957 94 94 LYS HG3 H 1.411 0.030 2 958 94 94 LYS C C 174.951 0.300 1 959 94 94 LYS CA C 54.841 0.300 1 960 94 94 LYS CB C 35.617 0.300 1 961 94 94 LYS CD C 29.226 0.300 1 962 94 94 LYS CE C 42.113 0.300 1 963 94 94 LYS CG C 24.847 0.300 1 964 94 94 LYS N N 127.582 0.300 1 965 95 95 GLU H H 8.623 0.030 1 966 95 95 GLU HA H 4.342 0.030 1 967 95 95 GLU HB2 H 2.057 0.030 2 968 95 95 GLU HB3 H 1.973 0.030 2 969 95 95 GLU HG2 H 2.301 0.030 1 970 95 95 GLU HG3 H 2.301 0.030 1 971 95 95 GLU C C 175.665 0.300 1 972 95 95 GLU CA C 55.851 0.300 1 973 95 95 GLU CB C 31.230 0.300 1 974 95 95 GLU CG C 36.398 0.300 1 975 95 95 GLU N N 118.670 0.300 1 976 96 96 GLU H H 8.738 0.030 1 977 96 96 GLU HA H 4.237 0.030 1 978 96 96 GLU HB2 H 1.930 0.030 2 979 96 96 GLU HB3 H 1.984 0.030 2 980 96 96 GLU HG2 H 2.254 0.030 1 981 96 96 GLU HG3 H 2.254 0.030 1 982 96 96 GLU C C 176.608 0.300 1 983 96 96 GLU CA C 56.823 0.300 1 984 96 96 GLU CB C 30.453 0.300 1 985 96 96 GLU CG C 36.096 0.300 1 986 96 96 GLU N N 122.080 0.300 1 987 97 97 SER H H 8.499 0.030 1 988 97 97 SER HA H 4.499 0.030 1 989 97 97 SER HB2 H 3.887 0.030 2 990 97 97 SER HB3 H 3.828 0.030 2 991 97 97 SER C C 174.683 0.300 1 992 97 97 SER CA C 58.342 0.300 1 993 97 97 SER CB C 64.057 0.300 1 994 97 97 SER N N 118.440 0.300 1 995 98 98 GLY H H 8.336 0.030 1 996 98 98 GLY HA2 H 4.067 0.030 2 997 98 98 GLY HA3 H 4.218 0.030 2 998 98 98 GLY C C 174.681 0.300 1 999 98 98 GLY CA C 44.683 0.300 1 1000 98 98 GLY N N 110.993 0.300 1 1001 99 99 PRO HA H 4.493 0.030 1 1002 99 99 PRO HB2 H 2.303 0.030 2 1003 99 99 PRO HB3 H 1.979 0.030 2 1004 99 99 PRO HD2 H 3.648 0.030 1 1005 99 99 PRO HD3 H 3.648 0.030 1 1006 99 99 PRO HG2 H 2.017 0.030 1 1007 99 99 PRO HG3 H 2.017 0.030 1 1008 99 99 PRO C C 177.431 0.300 1 1009 99 99 PRO CA C 63.214 0.300 1 1010 99 99 PRO CB C 32.176 0.300 1 1011 99 99 PRO CD C 49.782 0.300 1 1012 99 99 PRO CG C 27.099 0.300 1 1013 100 100 SER H H 8.542 0.030 1 1014 100 100 SER HA H 4.517 0.030 1 1015 100 100 SER HB2 H 3.915 0.030 1 1016 100 100 SER HB3 H 3.915 0.030 1 1017 100 100 SER C C 174.737 0.300 1 1018 100 100 SER CA C 58.368 0.300 1 1019 100 100 SER CB C 63.858 0.300 1 1020 100 100 SER N N 116.518 0.300 1 1021 101 101 SER H H 8.359 0.030 1 1022 101 101 SER HA H 4.512 0.030 1 1023 101 101 SER HB2 H 3.907 0.030 1 1024 101 101 SER HB3 H 3.907 0.030 1 1025 101 101 SER C C 173.960 0.300 1 1026 101 101 SER CA C 58.488 0.300 1 1027 101 101 SER CB C 64.194 0.300 1 1028 101 101 SER N N 117.996 0.300 1 1029 102 102 GLY H H 8.057 0.030 1 1030 102 102 GLY HA2 H 3.819 0.030 2 1031 102 102 GLY HA3 H 3.761 0.030 2 1032 102 102 GLY C C 179.068 0.300 1 1033 102 102 GLY CA C 46.294 0.300 1 1034 102 102 GLY N N 116.918 0.300 1 stop_ save_