data_11184 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the second SH3 domain of human RIM-binding protein 2 ; _BMRB_accession_number 11184 _BMRB_flat_file_name bmr11184.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" 501 "13C chemical shifts" 378 "15N chemical shifts" 86 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 second SH3 domain of human RIM-binding protein 2' _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 97 _Mol_residue_sequence ; GSSGSSGTDPGAEELPARIF VALFDYDPLTMSPNPDAAEE ELPFKEGQIIKVYGDKDADG FYRGETCARLGLIPCNMVSE IQADDEEMMDQSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 THR 9 ASP 10 PRO 11 GLY 12 ALA 13 GLU 14 GLU 15 LEU 16 PRO 17 ALA 18 ARG 19 ILE 20 PHE 21 VAL 22 ALA 23 LEU 24 PHE 25 ASP 26 TYR 27 ASP 28 PRO 29 LEU 30 THR 31 MET 32 SER 33 PRO 34 ASN 35 PRO 36 ASP 37 ALA 38 ALA 39 GLU 40 GLU 41 GLU 42 LEU 43 PRO 44 PHE 45 LYS 46 GLU 47 GLY 48 GLN 49 ILE 50 ILE 51 LYS 52 VAL 53 TYR 54 GLY 55 ASP 56 LYS 57 ASP 58 ALA 59 ASP 60 GLY 61 PHE 62 TYR 63 ARG 64 GLY 65 GLU 66 THR 67 CYS 68 ALA 69 ARG 70 LEU 71 GLY 72 LEU 73 ILE 74 PRO 75 CYS 76 ASN 77 MET 78 VAL 79 SER 80 GLU 81 ILE 82 GLN 83 ALA 84 ASP 85 ASP 86 GLU 87 GLU 88 MET 89 MET 90 ASP 91 GLN 92 SER 93 GLY 94 PRO 95 SER 96 SER 97 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-11 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 2CSQ "Solution Structure Of The Second Sh3 Domain Of Human Rim- Binding Protein 2" 100.00 97 100.00 100.00 2.42e-62 GB EPY74387 "RIMS-binding protein 2, partial [Camelus ferus]" 88.66 898 97.67 97.67 6.23e-48 REF XP_014422001 "PREDICTED: LOW QUALITY PROTEIN: RIMS-binding protein 2, partial [Camelus ferus]" 88.66 1237 97.67 97.67 6.62e-48 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 P040705-05 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.01mM U-15N, 13C-labeled {protein;} 20mM {d-Tris-HCl;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.01 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 20031121 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 0.9296 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_ ############################# # 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 '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 6 6 SER HA H 4.510 0.030 1 2 6 6 SER HB2 H 3.910 0.030 1 3 6 6 SER HB3 H 3.910 0.030 1 4 6 6 SER C C 175.024 0.300 1 5 6 6 SER CA C 58.653 0.300 1 6 6 6 SER CB C 63.891 0.300 1 7 7 7 GLY H H 8.436 0.030 1 8 7 7 GLY HA2 H 4.020 0.030 1 9 7 7 GLY HA3 H 4.020 0.030 1 10 7 7 GLY C C 174.225 0.300 1 11 7 7 GLY CA C 45.468 0.300 1 12 7 7 GLY N N 110.797 0.300 1 13 8 8 THR H H 8.040 0.030 1 14 8 8 THR HA H 4.332 0.030 1 15 8 8 THR HB H 4.192 0.030 1 16 8 8 THR HG2 H 1.153 0.030 1 17 8 8 THR C C 174.121 0.300 1 18 8 8 THR CA C 61.611 0.300 1 19 8 8 THR CB C 69.961 0.300 1 20 8 8 THR CG2 C 21.644 0.300 1 21 8 8 THR N N 113.123 0.300 1 22 9 9 ASP H H 8.383 0.030 1 23 9 9 ASP HA H 4.893 0.030 1 24 9 9 ASP HB2 H 2.536 0.030 2 25 9 9 ASP HB3 H 2.735 0.030 2 26 9 9 ASP C C 175.397 0.300 1 27 9 9 ASP CA C 52.373 0.300 1 28 9 9 ASP CB C 41.183 0.300 1 29 9 9 ASP N N 124.292 0.300 1 30 10 10 PRO HA H 4.403 0.030 1 31 10 10 PRO HB2 H 1.956 0.030 2 32 10 10 PRO HB3 H 2.271 0.030 2 33 10 10 PRO HD2 H 3.779 0.030 2 34 10 10 PRO HD3 H 3.857 0.030 2 35 10 10 PRO HG2 H 2.010 0.030 1 36 10 10 PRO HG3 H 2.010 0.030 1 37 10 10 PRO C C 177.674 0.300 1 38 10 10 PRO CA C 63.816 0.300 1 39 10 10 PRO CB C 32.150 0.300 1 40 10 10 PRO CD C 50.798 0.300 1 41 10 10 PRO CG C 27.265 0.300 1 42 11 11 GLY H H 8.546 0.030 1 43 11 11 GLY HA2 H 3.870 0.030 2 44 11 11 GLY HA3 H 3.964 0.030 2 45 11 11 GLY C C 174.137 0.300 1 46 11 11 GLY CA C 45.267 0.300 1 47 11 11 GLY N N 108.982 0.300 1 48 12 12 ALA H H 7.975 0.030 1 49 12 12 ALA HA H 4.293 0.030 1 50 12 12 ALA HB H 1.379 0.030 1 51 12 12 ALA C C 177.727 0.300 1 52 12 12 ALA CA C 52.558 0.300 1 53 12 12 ALA CB C 19.502 0.300 1 54 12 12 ALA N N 123.636 0.300 1 55 13 13 GLU H H 8.326 0.030 1 56 13 13 GLU HA H 4.222 0.030 1 57 13 13 GLU HB2 H 1.903 0.030 2 58 13 13 GLU HB3 H 2.014 0.030 2 59 13 13 GLU HG2 H 2.208 0.030 2 60 13 13 GLU HG3 H 2.266 0.030 2 61 13 13 GLU C C 176.305 0.300 1 62 13 13 GLU CA C 56.522 0.300 1 63 13 13 GLU CB C 30.502 0.300 1 64 13 13 GLU CG C 36.403 0.300 1 65 13 13 GLU N N 119.600 0.300 1 66 14 14 GLU H H 8.321 0.030 1 67 14 14 GLU HA H 4.276 0.030 1 68 14 14 GLU HB2 H 1.902 0.030 2 69 14 14 GLU HB3 H 2.014 0.030 2 70 14 14 GLU HG2 H 2.210 0.030 2 71 14 14 GLU HG3 H 2.274 0.030 2 72 14 14 GLU C C 176.103 0.300 1 73 14 14 GLU CA C 56.257 0.300 1 74 14 14 GLU CB C 30.525 0.300 1 75 14 14 GLU CG C 36.365 0.300 1 76 14 14 GLU N N 122.145 0.300 1 77 15 15 LEU H H 8.324 0.030 1 78 15 15 LEU HA H 4.673 0.030 1 79 15 15 LEU HB2 H 1.602 0.030 2 80 15 15 LEU HB3 H 1.666 0.030 2 81 15 15 LEU HD1 H 0.924 0.030 1 82 15 15 LEU HD2 H 0.922 0.030 1 83 15 15 LEU HG H 1.705 0.030 1 84 15 15 LEU C C 174.743 0.300 1 85 15 15 LEU CA C 52.903 0.300 1 86 15 15 LEU CB C 42.180 0.300 1 87 15 15 LEU CD1 C 23.399 0.300 2 88 15 15 LEU CD2 C 25.418 0.300 2 89 15 15 LEU CG C 27.144 0.300 1 90 15 15 LEU N N 125.221 0.300 1 91 16 16 PRO HA H 4.495 0.030 1 92 16 16 PRO HB2 H 1.927 0.030 2 93 16 16 PRO HB3 H 2.295 0.030 2 94 16 16 PRO HD2 H 3.698 0.030 2 95 16 16 PRO HD3 H 3.877 0.030 2 96 16 16 PRO HG2 H 2.054 0.030 2 97 16 16 PRO HG3 H 2.086 0.030 2 98 16 16 PRO C C 176.217 0.300 1 99 16 16 PRO CA C 62.763 0.300 1 100 16 16 PRO CB C 32.132 0.300 1 101 16 16 PRO CD C 50.583 0.300 1 102 16 16 PRO CG C 27.400 0.300 1 103 17 17 ALA H H 8.387 0.030 1 104 17 17 ALA HA H 4.417 0.030 1 105 17 17 ALA HB H 1.141 0.030 1 106 17 17 ALA C C 178.052 0.300 1 107 17 17 ALA CA C 51.812 0.300 1 108 17 17 ALA CB C 20.028 0.300 1 109 17 17 ALA N N 123.682 0.300 1 110 18 18 ARG H H 9.007 0.030 1 111 18 18 ARG HA H 4.503 0.030 1 112 18 18 ARG HB2 H 1.989 0.030 2 113 18 18 ARG HB3 H 1.554 0.030 2 114 18 18 ARG HD2 H 3.149 0.030 2 115 18 18 ARG HD3 H 3.371 0.030 2 116 18 18 ARG HE H 7.502 0.030 1 117 18 18 ARG HG2 H 1.664 0.030 2 118 18 18 ARG HG3 H 1.876 0.030 2 119 18 18 ARG C C 175.059 0.300 1 120 18 18 ARG CA C 55.182 0.300 1 121 18 18 ARG CB C 35.076 0.300 1 122 18 18 ARG CD C 45.095 0.300 1 123 18 18 ARG CG C 26.412 0.300 1 124 18 18 ARG N N 122.208 0.300 1 125 18 18 ARG NE N 84.503 0.300 1 126 19 19 ILE H H 8.770 0.030 1 127 19 19 ILE HA H 4.564 0.030 1 128 19 19 ILE HB H 1.872 0.030 1 129 19 19 ILE HD1 H 0.678 0.030 1 130 19 19 ILE HG12 H 1.301 0.030 2 131 19 19 ILE HG13 H 1.408 0.030 2 132 19 19 ILE HG2 H 0.809 0.030 1 133 19 19 ILE C C 174.041 0.300 1 134 19 19 ILE CA C 60.086 0.300 1 135 19 19 ILE CB C 37.151 0.300 1 136 19 19 ILE CD1 C 10.663 0.300 1 137 19 19 ILE CG1 C 26.667 0.300 1 138 19 19 ILE CG2 C 18.527 0.300 1 139 19 19 ILE N N 122.139 0.300 1 140 20 20 PHE H H 9.148 0.030 1 141 20 20 PHE HA H 5.089 0.030 1 142 20 20 PHE HB2 H 2.339 0.030 2 143 20 20 PHE HB3 H 2.653 0.030 2 144 20 20 PHE HD1 H 6.619 0.030 1 145 20 20 PHE HD2 H 6.619 0.030 1 146 20 20 PHE HE1 H 6.852 0.030 1 147 20 20 PHE HE2 H 6.852 0.030 1 148 20 20 PHE HZ H 6.774 0.030 1 149 20 20 PHE C C 173.593 0.300 1 150 20 20 PHE CA C 55.430 0.300 1 151 20 20 PHE CB C 43.292 0.300 1 152 20 20 PHE CD1 C 130.755 0.300 1 153 20 20 PHE CD2 C 130.755 0.300 1 154 20 20 PHE CE1 C 130.475 0.300 1 155 20 20 PHE CE2 C 130.475 0.300 1 156 20 20 PHE CZ C 129.395 0.300 1 157 20 20 PHE N N 127.177 0.300 1 158 21 21 VAL H H 9.166 0.030 1 159 21 21 VAL HA H 5.069 0.030 1 160 21 21 VAL HB H 1.724 0.030 1 161 21 21 VAL HG1 H 0.782 0.030 1 162 21 21 VAL HG2 H 0.831 0.030 1 163 21 21 VAL C C 174.795 0.300 1 164 21 21 VAL CA C 58.372 0.300 1 165 21 21 VAL CB C 35.276 0.300 1 166 21 21 VAL CG1 C 19.647 0.300 2 167 21 21 VAL CG2 C 21.669 0.300 2 168 21 21 VAL N N 117.360 0.300 1 169 22 22 ALA H H 8.444 0.030 1 170 22 22 ALA HA H 4.470 0.030 1 171 22 22 ALA HB H 1.585 0.030 1 172 22 22 ALA C C 179.657 0.300 1 173 22 22 ALA CA C 52.425 0.300 1 174 22 22 ALA CB C 21.412 0.300 1 175 22 22 ALA N N 127.067 0.300 1 176 23 23 LEU H H 9.258 0.030 1 177 23 23 LEU HA H 4.050 0.030 1 178 23 23 LEU HB2 H 0.791 0.030 2 179 23 23 LEU HB3 H 1.280 0.030 2 180 23 23 LEU HD1 H 0.686 0.030 1 181 23 23 LEU HD2 H 0.743 0.030 1 182 23 23 LEU HG H 1.317 0.030 1 183 23 23 LEU C C 175.137 0.300 1 184 23 23 LEU CA C 55.571 0.300 1 185 23 23 LEU CB C 43.781 0.300 1 186 23 23 LEU CD1 C 21.755 0.300 2 187 23 23 LEU CD2 C 25.467 0.300 2 188 23 23 LEU CG C 26.955 0.300 1 189 23 23 LEU N N 125.804 0.300 1 190 24 24 PHE H H 7.272 0.030 1 191 24 24 PHE HA H 4.870 0.030 1 192 24 24 PHE HB2 H 2.691 0.030 2 193 24 24 PHE HB3 H 3.527 0.030 2 194 24 24 PHE HD1 H 7.351 0.030 1 195 24 24 PHE HD2 H 7.351 0.030 1 196 24 24 PHE HE1 H 7.379 0.030 1 197 24 24 PHE HE2 H 7.379 0.030 1 198 24 24 PHE HZ H 7.318 0.030 1 199 24 24 PHE C C 173.506 0.300 1 200 24 24 PHE CA C 54.805 0.300 1 201 24 24 PHE CB C 44.639 0.300 1 202 24 24 PHE CD1 C 133.066 0.300 1 203 24 24 PHE CD2 C 133.066 0.300 1 204 24 24 PHE CE1 C 131.030 0.300 1 205 24 24 PHE CE2 C 131.030 0.300 1 206 24 24 PHE CZ C 129.769 0.300 1 207 24 24 PHE N N 111.846 0.300 1 208 25 25 ASP H H 8.498 0.030 1 209 25 25 ASP HA H 4.803 0.030 1 210 25 25 ASP HB2 H 2.653 0.030 2 211 25 25 ASP HB3 H 2.714 0.030 2 212 25 25 ASP C C 175.682 0.300 1 213 25 25 ASP CA C 54.650 0.300 1 214 25 25 ASP CB C 41.288 0.300 1 215 25 25 ASP N N 117.731 0.300 1 216 26 26 TYR H H 8.781 0.030 1 217 26 26 TYR HA H 4.739 0.030 1 218 26 26 TYR HB2 H 1.132 0.030 2 219 26 26 TYR HB3 H 2.236 0.030 2 220 26 26 TYR HD1 H 7.019 0.030 1 221 26 26 TYR HD2 H 7.019 0.030 1 222 26 26 TYR HE1 H 6.795 0.030 1 223 26 26 TYR HE2 H 6.795 0.030 1 224 26 26 TYR C C 173.628 0.300 1 225 26 26 TYR CA C 57.156 0.300 1 226 26 26 TYR CB C 42.396 0.300 1 227 26 26 TYR CD1 C 133.135 0.300 1 228 26 26 TYR CD2 C 133.135 0.300 1 229 26 26 TYR CE1 C 118.025 0.300 1 230 26 26 TYR CE2 C 118.025 0.300 1 231 26 26 TYR N N 121.427 0.300 1 232 27 27 ASP H H 7.292 0.030 1 233 27 27 ASP HA H 4.886 0.030 1 234 27 27 ASP HB2 H 2.373 0.030 2 235 27 27 ASP HB3 H 2.554 0.030 2 236 27 27 ASP C C 173.181 0.300 1 237 27 27 ASP CA C 49.364 0.300 1 238 27 27 ASP CB C 42.785 0.300 1 239 27 27 ASP N N 127.546 0.300 1 240 28 28 PRO HA H 3.527 0.030 1 241 28 28 PRO HB2 H 1.716 0.030 2 242 28 28 PRO HB3 H 2.497 0.030 2 243 28 28 PRO HD2 H 3.684 0.030 2 244 28 28 PRO HD3 H 3.160 0.030 2 245 28 28 PRO HG2 H 1.749 0.030 2 246 28 28 PRO HG3 H 1.798 0.030 2 247 28 28 PRO C C 177.358 0.300 1 248 28 28 PRO CA C 64.272 0.300 1 249 28 28 PRO CB C 32.824 0.300 1 250 28 28 PRO CD C 49.929 0.300 1 251 28 28 PRO CG C 26.727 0.300 1 252 29 29 LEU H H 7.700 0.030 1 253 29 29 LEU HA H 3.917 0.030 1 254 29 29 LEU HB2 H 1.518 0.030 2 255 29 29 LEU HB3 H 1.864 0.030 2 256 29 29 LEU HD1 H 0.822 0.030 1 257 29 29 LEU HD2 H 0.924 0.030 1 258 29 29 LEU HG H 1.605 0.030 1 259 29 29 LEU C C 178.569 0.300 1 260 29 29 LEU CA C 57.524 0.300 1 261 29 29 LEU CB C 41.022 0.300 1 262 29 29 LEU CD1 C 23.242 0.300 2 263 29 29 LEU CD2 C 24.794 0.300 2 264 29 29 LEU CG C 27.525 0.300 1 265 29 29 LEU N N 113.326 0.300 1 266 30 30 THR H H 6.953 0.030 1 267 30 30 THR HA H 4.486 0.030 1 268 30 30 THR HB H 4.186 0.030 1 269 30 30 THR HG2 H 1.092 0.030 1 270 30 30 THR C C 176.621 0.300 1 271 30 30 THR CA C 61.579 0.300 1 272 30 30 THR CB C 70.447 0.300 1 273 30 30 THR CG2 C 21.667 0.300 1 274 30 30 THR N N 103.657 0.300 1 275 31 31 MET H H 7.906 0.030 1 276 31 31 MET HA H 4.553 0.030 1 277 31 31 MET HB2 H 1.467 0.030 2 278 31 31 MET HB3 H 2.296 0.030 2 279 31 31 MET HE H 2.194 0.030 1 280 31 31 MET HG2 H 2.509 0.030 2 281 31 31 MET HG3 H 2.726 0.030 2 282 31 31 MET C C 176.050 0.300 1 283 31 31 MET CA C 56.462 0.300 1 284 31 31 MET CB C 35.158 0.300 1 285 31 31 MET CE C 17.147 0.300 1 286 31 31 MET CG C 32.150 0.300 1 287 31 31 MET N N 118.301 0.300 1 288 32 32 SER H H 7.718 0.030 1 289 32 32 SER HA H 5.121 0.030 1 290 32 32 SER HB2 H 3.619 0.030 2 291 32 32 SER HB3 H 4.321 0.030 2 292 32 32 SER C C 175.778 0.300 1 293 32 32 SER CA C 56.303 0.300 1 294 32 32 SER CB C 64.608 0.300 1 295 32 32 SER N N 114.973 0.300 1 296 33 33 PRO HA H 4.602 0.030 1 297 33 33 PRO HB2 H 2.064 0.030 2 298 33 33 PRO HB3 H 2.291 0.030 2 299 33 33 PRO HD2 H 3.962 0.030 2 300 33 33 PRO HD3 H 4.197 0.030 2 301 33 33 PRO HG2 H 1.987 0.030 2 302 33 33 PRO HG3 H 2.087 0.030 2 303 33 33 PRO C C 176.270 0.300 1 304 33 33 PRO CA C 63.445 0.300 1 305 33 33 PRO CB C 32.115 0.300 1 306 33 33 PRO CD C 51.264 0.300 1 307 33 33 PRO CG C 26.627 0.300 1 308 34 34 ASN H H 8.605 0.030 1 309 34 34 ASN HA H 5.085 0.030 1 310 34 34 ASN HB2 H 2.724 0.030 2 311 34 34 ASN HB3 H 2.913 0.030 2 312 34 34 ASN HD21 H 7.054 0.030 2 313 34 34 ASN HD22 H 7.859 0.030 2 314 34 34 ASN C C 173.426 0.300 1 315 34 34 ASN CA C 50.518 0.300 1 316 34 34 ASN CB C 39.092 0.300 1 317 34 34 ASN N N 118.655 0.300 1 318 34 34 ASN ND2 N 113.177 0.300 1 319 35 35 PRO HA H 4.262 0.030 1 320 35 35 PRO HB2 H 1.974 0.030 2 321 35 35 PRO HB3 H 2.364 0.030 2 322 35 35 PRO HD2 H 3.691 0.030 2 323 35 35 PRO HD3 H 3.834 0.030 2 324 35 35 PRO HG2 H 2.008 0.030 1 325 35 35 PRO HG3 H 2.008 0.030 1 326 35 35 PRO C C 177.744 0.300 1 327 35 35 PRO CA C 64.865 0.300 1 328 35 35 PRO CB C 32.005 0.300 1 329 35 35 PRO CD C 50.775 0.300 1 330 35 35 PRO CG C 27.304 0.300 1 331 36 36 ASP H H 8.143 0.030 1 332 36 36 ASP HA H 4.601 0.030 1 333 36 36 ASP HB2 H 2.560 0.030 2 334 36 36 ASP HB3 H 2.752 0.030 2 335 36 36 ASP C C 176.454 0.300 1 336 36 36 ASP CA C 55.355 0.300 1 337 36 36 ASP CB C 40.485 0.300 1 338 36 36 ASP N N 116.793 0.300 1 339 37 37 ALA H H 7.671 0.030 1 340 37 37 ALA HA H 4.405 0.030 1 341 37 37 ALA HB H 1.353 0.030 1 342 37 37 ALA C C 178.095 0.300 1 343 37 37 ALA CA C 52.898 0.300 1 344 37 37 ALA CB C 19.696 0.300 1 345 37 37 ALA N N 122.860 0.300 1 346 38 38 ALA H H 7.881 0.030 1 347 38 38 ALA HA H 4.124 0.030 1 348 38 38 ALA HB H 1.353 0.030 1 349 38 38 ALA C C 179.245 0.300 1 350 38 38 ALA CA C 54.417 0.300 1 351 38 38 ALA CB C 19.074 0.300 1 352 38 38 ALA N N 120.858 0.300 1 353 39 39 GLU H H 8.222 0.030 1 354 39 39 GLU HA H 4.179 0.030 1 355 39 39 GLU HB2 H 2.019 0.030 2 356 39 39 GLU HB3 H 2.091 0.030 2 357 39 39 GLU HG2 H 2.263 0.030 2 358 39 39 GLU HG3 H 2.303 0.030 2 359 39 39 GLU C C 177.236 0.300 1 360 39 39 GLU CA C 58.365 0.300 1 361 39 39 GLU CB C 29.838 0.300 1 362 39 39 GLU CG C 36.539 0.300 1 363 39 39 GLU N N 116.319 0.300 1 364 40 40 GLU H H 7.997 0.030 1 365 40 40 GLU HA H 4.423 0.030 1 366 40 40 GLU HB2 H 1.891 0.030 2 367 40 40 GLU HB3 H 2.146 0.030 2 368 40 40 GLU HG2 H 2.216 0.030 2 369 40 40 GLU HG3 H 2.295 0.030 2 370 40 40 GLU C C 177.200 0.300 1 371 40 40 GLU CA C 56.564 0.300 1 372 40 40 GLU CB C 31.378 0.300 1 373 40 40 GLU CG C 36.587 0.300 1 374 40 40 GLU N N 116.161 0.300 1 375 41 41 GLU H H 7.849 0.030 1 376 41 41 GLU HA H 4.840 0.030 1 377 41 41 GLU HB2 H 2.054 0.030 2 378 41 41 GLU HB3 H 2.412 0.030 2 379 41 41 GLU HG2 H 1.961 0.030 2 380 41 41 GLU HG3 H 2.171 0.030 2 381 41 41 GLU C C 175.804 0.300 1 382 41 41 GLU CA C 56.055 0.300 1 383 41 41 GLU CB C 32.488 0.300 1 384 41 41 GLU CG C 37.243 0.300 1 385 41 41 GLU N N 119.796 0.300 1 386 42 42 LEU H H 8.412 0.030 1 387 42 42 LEU HA H 4.840 0.030 1 388 42 42 LEU HB2 H 1.565 0.030 2 389 42 42 LEU HB3 H 1.647 0.030 2 390 42 42 LEU HD1 H 0.785 0.030 1 391 42 42 LEU HD2 H 0.882 0.030 1 392 42 42 LEU HG H 1.559 0.030 1 393 42 42 LEU C C 173.339 0.300 1 394 42 42 LEU CA C 51.730 0.300 1 395 42 42 LEU CB C 43.605 0.300 1 396 42 42 LEU CD1 C 23.787 0.300 2 397 42 42 LEU CD2 C 25.841 0.300 2 398 42 42 LEU CG C 26.780 0.300 1 399 42 42 LEU N N 122.488 0.300 1 400 43 43 PRO HA H 4.734 0.030 1 401 43 43 PRO HB2 H 2.029 0.030 2 402 43 43 PRO HB3 H 2.267 0.030 2 403 43 43 PRO HD2 H 3.721 0.030 2 404 43 43 PRO HD3 H 3.950 0.030 2 405 43 43 PRO HG2 H 2.053 0.030 2 406 43 43 PRO HG3 H 2.129 0.030 2 407 43 43 PRO C C 177.235 0.300 1 408 43 43 PRO CA C 61.031 0.300 1 409 43 43 PRO CB C 32.755 0.300 1 410 43 43 PRO CD C 50.002 0.300 1 411 43 43 PRO CG C 26.905 0.300 1 412 44 44 PHE H H 8.054 0.030 1 413 44 44 PHE HA H 4.863 0.030 1 414 44 44 PHE HB2 H 2.839 0.030 2 415 44 44 PHE HB3 H 3.423 0.030 2 416 44 44 PHE HD1 H 6.978 0.030 1 417 44 44 PHE HD2 H 6.978 0.030 1 418 44 44 PHE HE1 H 7.379 0.030 1 419 44 44 PHE HE2 H 7.379 0.030 1 420 44 44 PHE HZ H 6.786 0.030 1 421 44 44 PHE C C 174.084 0.300 1 422 44 44 PHE CA C 56.524 0.300 1 423 44 44 PHE CB C 39.973 0.300 1 424 44 44 PHE CD1 C 133.595 0.300 1 425 44 44 PHE CD2 C 133.595 0.300 1 426 44 44 PHE CE1 C 131.304 0.300 1 427 44 44 PHE CE2 C 131.304 0.300 1 428 44 44 PHE CZ C 128.613 0.300 1 429 44 44 PHE N N 111.825 0.300 1 430 45 45 LYS H H 8.229 0.030 1 431 45 45 LYS HA H 5.072 0.030 1 432 45 45 LYS HB2 H 1.734 0.030 2 433 45 45 LYS HB3 H 1.947 0.030 2 434 45 45 LYS HD2 H 1.644 0.030 2 435 45 45 LYS HD3 H 1.699 0.030 2 436 45 45 LYS HE2 H 2.990 0.030 2 437 45 45 LYS HE3 H 3.032 0.030 2 438 45 45 LYS HG2 H 1.495 0.030 1 439 45 45 LYS HG3 H 1.495 0.030 1 440 45 45 LYS C C 175.577 0.300 1 441 45 45 LYS CA C 53.210 0.300 1 442 45 45 LYS CB C 35.522 0.300 1 443 45 45 LYS CD C 28.522 0.300 1 444 45 45 LYS CE C 42.234 0.300 1 445 45 45 LYS CG C 24.549 0.300 1 446 45 45 LYS N N 118.622 0.300 1 447 46 46 GLU H H 9.204 0.030 1 448 46 46 GLU HA H 3.275 0.030 1 449 46 46 GLU HB2 H 1.829 0.030 2 450 46 46 GLU HB3 H 1.882 0.030 2 451 46 46 GLU HG2 H 1.946 0.030 2 452 46 46 GLU HG3 H 2.077 0.030 2 453 46 46 GLU C C 177.112 0.300 1 454 46 46 GLU CA C 58.639 0.300 1 455 46 46 GLU CB C 29.662 0.300 1 456 46 46 GLU CG C 35.319 0.300 1 457 46 46 GLU N N 121.087 0.300 1 458 47 47 GLY H H 8.780 0.030 1 459 47 47 GLY HA2 H 3.482 0.030 2 460 47 47 GLY HA3 H 4.319 0.030 2 461 47 47 GLY C C 173.637 0.300 1 462 47 47 GLY CA C 45.093 0.300 1 463 47 47 GLY N N 114.436 0.300 1 464 48 48 GLN H H 8.298 0.030 1 465 48 48 GLN HA H 4.139 0.030 1 466 48 48 GLN HB2 H 1.999 0.030 2 467 48 48 GLN HB3 H 2.544 0.030 2 468 48 48 GLN HE21 H 7.386 0.030 2 469 48 48 GLN HE22 H 8.134 0.030 2 470 48 48 GLN HG2 H 2.419 0.030 2 471 48 48 GLN HG3 H 2.532 0.030 2 472 48 48 GLN C C 174.787 0.300 1 473 48 48 GLN CA C 57.238 0.300 1 474 48 48 GLN CB C 30.464 0.300 1 475 48 48 GLN CG C 34.263 0.300 1 476 48 48 GLN N N 122.809 0.300 1 477 48 48 GLN NE2 N 115.035 0.300 1 478 49 49 ILE H H 8.332 0.030 1 479 49 49 ILE HA H 4.709 0.030 1 480 49 49 ILE HB H 1.927 0.030 1 481 49 49 ILE HD1 H 0.742 0.030 1 482 49 49 ILE HG12 H 1.467 0.030 2 483 49 49 ILE HG13 H 1.530 0.030 2 484 49 49 ILE HG2 H 0.883 0.030 1 485 49 49 ILE C C 176.397 0.300 1 486 49 49 ILE CA C 59.771 0.300 1 487 49 49 ILE CB C 36.729 0.300 1 488 49 49 ILE CD1 C 10.498 0.300 1 489 49 49 ILE CG1 C 27.346 0.300 1 490 49 49 ILE CG2 C 17.712 0.300 1 491 49 49 ILE N N 124.015 0.300 1 492 50 50 ILE H H 9.337 0.030 1 493 50 50 ILE HA H 4.232 0.030 1 494 50 50 ILE HB H 1.179 0.030 1 495 50 50 ILE HD1 H 0.020 0.030 1 496 50 50 ILE HG12 H 0.641 0.030 2 497 50 50 ILE HG13 H 1.138 0.030 2 498 50 50 ILE HG2 H 0.490 0.030 1 499 50 50 ILE C C 174.233 0.300 1 500 50 50 ILE CA C 60.004 0.300 1 501 50 50 ILE CB C 42.149 0.300 1 502 50 50 ILE CD1 C 13.693 0.300 1 503 50 50 ILE CG1 C 27.490 0.300 1 504 50 50 ILE CG2 C 17.895 0.300 1 505 50 50 ILE N N 131.706 0.300 1 506 51 51 LYS H H 8.346 0.030 1 507 51 51 LYS HA H 4.837 0.030 1 508 51 51 LYS HB2 H 1.386 0.030 2 509 51 51 LYS HB3 H 1.720 0.030 2 510 51 51 LYS HD2 H 1.579 0.030 1 511 51 51 LYS HD3 H 1.579 0.030 1 512 51 51 LYS HE2 H 2.845 0.030 1 513 51 51 LYS HE3 H 2.845 0.030 1 514 51 51 LYS HG2 H 1.072 0.030 2 515 51 51 LYS HG3 H 1.442 0.030 2 516 51 51 LYS C C 174.647 0.300 1 517 51 51 LYS CA C 55.547 0.300 1 518 51 51 LYS CB C 33.903 0.300 1 519 51 51 LYS CD C 29.645 0.300 1 520 51 51 LYS CE C 41.993 0.300 1 521 51 51 LYS CG C 25.498 0.300 1 522 51 51 LYS N N 126.452 0.300 1 523 52 52 VAL H H 8.940 0.030 1 524 52 52 VAL HA H 4.298 0.030 1 525 52 52 VAL HB H 1.294 0.030 1 526 52 52 VAL HG1 H -0.247 0.030 1 527 52 52 VAL HG2 H 0.251 0.030 1 528 52 52 VAL C C 174.418 0.300 1 529 52 52 VAL CA C 61.252 0.300 1 530 52 52 VAL CB C 35.101 0.300 1 531 52 52 VAL CG1 C 21.434 0.300 2 532 52 52 VAL CG2 C 20.230 0.300 2 533 52 52 VAL N N 124.259 0.300 1 534 53 53 TYR H H 8.318 0.030 1 535 53 53 TYR HA H 4.926 0.030 1 536 53 53 TYR HB2 H 2.619 0.030 2 537 53 53 TYR HB3 H 2.952 0.030 2 538 53 53 TYR HD1 H 6.958 0.030 1 539 53 53 TYR HD2 H 6.958 0.030 1 540 53 53 TYR HE1 H 6.715 0.030 1 541 53 53 TYR HE2 H 6.715 0.030 1 542 53 53 TYR C C 176.524 0.300 1 543 53 53 TYR CA C 56.143 0.300 1 544 53 53 TYR CB C 39.734 0.300 1 545 53 53 TYR CD1 C 133.186 0.300 1 546 53 53 TYR CD2 C 133.186 0.300 1 547 53 53 TYR CE1 C 117.617 0.300 1 548 53 53 TYR CE2 C 117.617 0.300 1 549 53 53 TYR N N 125.595 0.300 1 550 54 54 GLY H H 9.167 0.030 1 551 54 54 GLY HA2 H 3.811 0.030 2 552 54 54 GLY HA3 H 4.209 0.030 2 553 54 54 GLY C C 172.250 0.300 1 554 54 54 GLY CA C 45.438 0.300 1 555 54 54 GLY N N 114.262 0.300 1 556 55 55 ASP H H 8.582 0.030 1 557 55 55 ASP HA H 5.007 0.030 1 558 55 55 ASP HB2 H 2.576 0.030 2 559 55 55 ASP HB3 H 2.898 0.030 2 560 55 55 ASP C C 176.560 0.300 1 561 55 55 ASP CA C 52.209 0.300 1 562 55 55 ASP CB C 44.135 0.300 1 563 55 55 ASP N N 120.868 0.300 1 564 56 56 LYS H H 8.758 0.030 1 565 56 56 LYS HA H 4.066 0.030 1 566 56 56 LYS HB2 H 1.097 0.030 2 567 56 56 LYS HB3 H 1.259 0.030 2 568 56 56 LYS HD2 H 1.460 0.030 2 569 56 56 LYS HD3 H 1.546 0.030 2 570 56 56 LYS HE2 H 2.960 0.030 1 571 56 56 LYS HE3 H 2.960 0.030 1 572 56 56 LYS HG2 H 1.143 0.030 2 573 56 56 LYS HG3 H 1.240 0.030 2 574 56 56 LYS C C 176.024 0.300 1 575 56 56 LYS CA C 56.011 0.300 1 576 56 56 LYS CB C 33.043 0.300 1 577 56 56 LYS CD C 30.151 0.300 1 578 56 56 LYS CE C 42.023 0.300 1 579 56 56 LYS CG C 23.427 0.300 1 580 56 56 LYS N N 121.213 0.300 1 581 57 57 ASP H H 8.613 0.030 1 582 57 57 ASP HA H 4.686 0.030 1 583 57 57 ASP HB2 H 2.828 0.030 2 584 57 57 ASP HB3 H 3.281 0.030 2 585 57 57 ASP C C 177.965 0.300 1 586 57 57 ASP CA C 52.422 0.300 1 587 57 57 ASP CB C 41.796 0.300 1 588 57 57 ASP N N 123.210 0.300 1 589 58 58 ALA H H 8.372 0.030 1 590 58 58 ALA HA H 4.106 0.030 1 591 58 58 ALA HB H 1.423 0.030 1 592 58 58 ALA C C 178.341 0.300 1 593 58 58 ALA CA C 54.173 0.300 1 594 58 58 ALA CB C 18.834 0.300 1 595 58 58 ALA N N 120.066 0.300 1 596 59 59 ASP H H 8.259 0.030 1 597 59 59 ASP HA H 4.737 0.030 1 598 59 59 ASP HB2 H 2.843 0.030 2 599 59 59 ASP HB3 H 2.996 0.030 2 600 59 59 ASP C C 175.612 0.300 1 601 59 59 ASP CA C 54.299 0.300 1 602 59 59 ASP CB C 42.116 0.300 1 603 59 59 ASP N N 116.765 0.300 1 604 60 60 GLY H H 7.950 0.030 1 605 60 60 GLY HA2 H 3.353 0.030 2 606 60 60 GLY HA3 H 3.984 0.030 2 607 60 60 GLY C C 173.433 0.300 1 608 60 60 GLY CA C 45.796 0.300 1 609 60 60 GLY N N 106.747 0.300 1 610 61 61 PHE H H 8.657 0.030 1 611 61 61 PHE HA H 5.080 0.030 1 612 61 61 PHE HB2 H 2.771 0.030 2 613 61 61 PHE HB3 H 3.246 0.030 2 614 61 61 PHE HD1 H 6.974 0.030 1 615 61 61 PHE HD2 H 6.974 0.030 1 616 61 61 PHE HE1 H 7.217 0.030 1 617 61 61 PHE HE2 H 7.217 0.030 1 618 61 61 PHE HZ H 7.213 0.030 1 619 61 61 PHE C C 177.007 0.300 1 620 61 61 PHE CA C 57.524 0.300 1 621 61 61 PHE CB C 41.638 0.300 1 622 61 61 PHE CD1 C 131.913 0.300 1 623 61 61 PHE CD2 C 131.913 0.300 1 624 61 61 PHE CE1 C 131.402 0.300 1 625 61 61 PHE CE2 C 131.402 0.300 1 626 61 61 PHE CZ C 130.809 0.300 1 627 61 61 PHE N N 120.356 0.300 1 628 62 62 TYR H H 9.218 0.030 1 629 62 62 TYR HA H 4.723 0.030 1 630 62 62 TYR HB2 H 2.191 0.030 2 631 62 62 TYR HB3 H 2.904 0.030 2 632 62 62 TYR HD1 H 6.485 0.030 1 633 62 62 TYR HD2 H 6.485 0.030 1 634 62 62 TYR HE1 H 6.623 0.030 1 635 62 62 TYR HE2 H 6.623 0.030 1 636 62 62 TYR C C 175.656 0.300 1 637 62 62 TYR CA C 56.568 0.300 1 638 62 62 TYR CB C 41.742 0.300 1 639 62 62 TYR CD1 C 132.177 0.300 1 640 62 62 TYR CD2 C 132.177 0.300 1 641 62 62 TYR CE1 C 117.942 0.300 1 642 62 62 TYR CE2 C 117.942 0.300 1 643 62 62 TYR N N 119.258 0.300 1 644 63 63 ARG H H 9.506 0.030 1 645 63 63 ARG HA H 4.823 0.030 1 646 63 63 ARG HB2 H 1.916 0.030 2 647 63 63 ARG HB3 H 2.021 0.030 2 648 63 63 ARG HD2 H 3.223 0.030 1 649 63 63 ARG HD3 H 3.223 0.030 1 650 63 63 ARG HE H 7.396 0.030 1 651 63 63 ARG HG2 H 1.662 0.030 2 652 63 63 ARG HG3 H 1.737 0.030 2 653 63 63 ARG C C 175.278 0.300 1 654 63 63 ARG CA C 55.787 0.300 1 655 63 63 ARG CB C 30.412 0.300 1 656 63 63 ARG CD C 43.314 0.300 1 657 63 63 ARG CG C 27.859 0.300 1 658 63 63 ARG N N 122.654 0.300 1 659 63 63 ARG NE N 84.823 0.300 1 660 64 64 GLY H H 8.854 0.030 1 661 64 64 GLY HA2 H 3.693 0.030 2 662 64 64 GLY HA3 H 4.926 0.030 2 663 64 64 GLY C C 171.364 0.300 1 664 64 64 GLY CA C 46.133 0.300 1 665 64 64 GLY N N 111.225 0.300 1 666 65 65 GLU H H 9.169 0.030 1 667 65 65 GLU HA H 5.670 0.030 1 668 65 65 GLU HB2 H 2.016 0.030 2 669 65 65 GLU HB3 H 2.093 0.030 2 670 65 65 GLU HG2 H 2.063 0.030 2 671 65 65 GLU HG3 H 2.174 0.030 2 672 65 65 GLU C C 176.033 0.300 1 673 65 65 GLU CA C 54.439 0.300 1 674 65 65 GLU CB C 35.068 0.300 1 675 65 65 GLU CG C 35.934 0.300 1 676 65 65 GLU N N 118.452 0.300 1 677 66 66 THR H H 8.630 0.030 1 678 66 66 THR HA H 4.734 0.030 1 679 66 66 THR HB H 4.454 0.030 1 680 66 66 THR HG2 H 1.268 0.030 1 681 66 66 THR C C 173.497 0.300 1 682 66 66 THR CA C 61.562 0.300 1 683 66 66 THR CB C 70.056 0.300 1 684 66 66 THR CG2 C 20.279 0.300 1 685 66 66 THR N N 118.031 0.300 1 686 67 67 CYS HA H 4.144 0.030 1 687 67 67 CYS HB2 H 3.044 0.030 2 688 67 67 CYS HB3 H 3.160 0.030 2 689 67 67 CYS C C 174.006 0.300 1 690 67 67 CYS CA C 60.679 0.300 1 691 67 67 CYS CB C 26.418 0.300 1 692 68 68 ALA H H 8.807 0.030 1 693 68 68 ALA HA H 4.068 0.030 1 694 68 68 ALA HB H 1.506 0.030 1 695 68 68 ALA C C 176.068 0.300 1 696 68 68 ALA CA C 53.406 0.300 1 697 68 68 ALA CB C 18.113 0.300 1 698 68 68 ALA N N 116.427 0.300 1 699 69 69 ARG H H 7.803 0.030 1 700 69 69 ARG HA H 4.654 0.030 1 701 69 69 ARG HB2 H 1.811 0.030 2 702 69 69 ARG HB3 H 1.964 0.030 2 703 69 69 ARG HD2 H 3.168 0.030 2 704 69 69 ARG HD3 H 3.301 0.030 2 705 69 69 ARG HG2 H 1.615 0.030 2 706 69 69 ARG HG3 H 1.754 0.030 2 707 69 69 ARG C C 173.435 0.300 1 708 69 69 ARG CA C 55.435 0.300 1 709 69 69 ARG CB C 33.329 0.300 1 710 69 69 ARG CD C 43.909 0.300 1 711 69 69 ARG CG C 27.021 0.300 1 712 69 69 ARG N N 119.392 0.300 1 713 70 70 LEU H H 8.279 0.030 1 714 70 70 LEU HA H 5.387 0.030 1 715 70 70 LEU HB2 H 1.656 0.030 1 716 70 70 LEU HB3 H 1.656 0.030 1 717 70 70 LEU HD1 H 0.874 0.030 1 718 70 70 LEU HD2 H 0.876 0.030 1 719 70 70 LEU HG H 1.671 0.030 1 720 70 70 LEU C C 178.007 0.300 1 721 70 70 LEU CA C 53.951 0.300 1 722 70 70 LEU CB C 44.537 0.300 1 723 70 70 LEU CD1 C 25.007 0.300 2 724 70 70 LEU CD2 C 25.007 0.300 2 725 70 70 LEU CG C 28.183 0.300 1 726 70 70 LEU N N 123.073 0.300 1 727 71 71 GLY H H 8.947 0.030 1 728 71 71 GLY HA2 H 3.968 0.030 2 729 71 71 GLY HA3 H 4.264 0.030 2 730 71 71 GLY C C 170.662 0.300 1 731 71 71 GLY CA C 46.144 0.300 1 732 71 71 GLY N N 110.554 0.300 1 733 72 72 LEU H H 8.436 0.030 1 734 72 72 LEU HA H 5.371 0.030 1 735 72 72 LEU HB2 H 1.160 0.030 2 736 72 72 LEU HB3 H 1.342 0.030 2 737 72 72 LEU HD1 H 0.657 0.030 1 738 72 72 LEU HD2 H 0.390 0.030 1 739 72 72 LEU HG H 1.501 0.030 1 740 72 72 LEU C C 177.639 0.300 1 741 72 72 LEU CA C 54.337 0.300 1 742 72 72 LEU CB C 44.111 0.300 1 743 72 72 LEU CD1 C 22.528 0.300 2 744 72 72 LEU CD2 C 25.154 0.300 2 745 72 72 LEU CG C 27.036 0.300 1 746 72 72 LEU N N 119.630 0.300 1 747 73 73 ILE H H 9.299 0.030 1 748 73 73 ILE HA H 5.077 0.030 1 749 73 73 ILE HB H 1.778 0.030 1 750 73 73 ILE HD1 H 0.600 0.030 1 751 73 73 ILE HG12 H 1.195 0.030 2 752 73 73 ILE HG13 H 1.323 0.030 2 753 73 73 ILE HG2 H 0.723 0.030 1 754 73 73 ILE C C 174.023 0.300 1 755 73 73 ILE CA C 56.807 0.300 1 756 73 73 ILE CB C 42.558 0.300 1 757 73 73 ILE CD1 C 14.781 0.300 1 758 73 73 ILE CG1 C 27.216 0.300 1 759 73 73 ILE CG2 C 19.027 0.300 1 760 73 73 ILE N N 119.335 0.300 1 761 74 74 PRO HA H 4.059 0.030 1 762 74 74 PRO HB2 H 1.782 0.030 2 763 74 74 PRO HB3 H 2.000 0.030 2 764 74 74 PRO HD2 H 3.576 0.030 2 765 74 74 PRO HD3 H 4.052 0.030 2 766 74 74 PRO HG2 H 1.572 0.030 1 767 74 74 PRO HG3 H 1.572 0.030 1 768 74 74 PRO C C 179.183 0.300 1 769 74 74 PRO CA C 63.135 0.300 1 770 74 74 PRO CB C 31.722 0.300 1 771 74 74 PRO CD C 51.500 0.300 1 772 74 74 PRO CG C 27.810 0.300 1 773 75 75 CYS H H 8.277 0.030 1 774 75 75 CYS HA H 4.000 0.030 1 775 75 75 CYS HB2 H 2.244 0.030 2 776 75 75 CYS HB3 H 2.544 0.030 2 777 75 75 CYS C C 175.128 0.300 1 778 75 75 CYS CA C 60.615 0.300 1 779 75 75 CYS CB C 27.623 0.300 1 780 75 75 CYS N N 121.671 0.300 1 781 76 76 ASN H H 8.379 0.030 1 782 76 76 ASN HA H 4.797 0.030 1 783 76 76 ASN HB2 H 2.802 0.030 2 784 76 76 ASN HB3 H 2.957 0.030 2 785 76 76 ASN HD21 H 6.686 0.030 2 786 76 76 ASN HD22 H 7.497 0.030 2 787 76 76 ASN C C 175.928 0.300 1 788 76 76 ASN CA C 53.819 0.300 1 789 76 76 ASN CB C 37.193 0.300 1 790 76 76 ASN N N 115.227 0.300 1 791 76 76 ASN ND2 N 111.865 0.300 1 792 77 77 MET H H 7.480 0.030 1 793 77 77 MET HA H 4.952 0.030 1 794 77 77 MET HB2 H 2.086 0.030 2 795 77 77 MET HB3 H 2.655 0.030 2 796 77 77 MET HE H 1.959 0.030 1 797 77 77 MET HG2 H 2.342 0.030 1 798 77 77 MET HG3 H 2.342 0.030 1 799 77 77 MET C C 174.567 0.300 1 800 77 77 MET CA C 55.263 0.300 1 801 77 77 MET CB C 34.605 0.300 1 802 77 77 MET CE C 19.225 0.300 1 803 77 77 MET CG C 33.418 0.300 1 804 77 77 MET N N 115.148 0.300 1 805 78 78 VAL H H 7.308 0.030 1 806 78 78 VAL HA H 5.335 0.030 1 807 78 78 VAL HB H 2.014 0.030 1 808 78 78 VAL HG1 H 0.692 0.030 1 809 78 78 VAL HG2 H 0.342 0.030 1 810 78 78 VAL C C 174.005 0.300 1 811 78 78 VAL CA C 58.557 0.300 1 812 78 78 VAL CB C 37.004 0.300 1 813 78 78 VAL CG1 C 19.022 0.300 2 814 78 78 VAL CG2 C 22.600 0.300 2 815 78 78 VAL N N 108.464 0.300 1 816 79 79 SER H H 8.731 0.030 1 817 79 79 SER HA H 4.824 0.030 1 818 79 79 SER HB2 H 3.579 0.030 2 819 79 79 SER HB3 H 3.642 0.030 2 820 79 79 SER C C 172.996 0.300 1 821 79 79 SER CA C 56.720 0.300 1 822 79 79 SER CB C 65.710 0.300 1 823 79 79 SER N N 113.339 0.300 1 824 80 80 GLU H H 8.563 0.030 1 825 80 80 GLU HA H 3.107 0.030 1 826 80 80 GLU HB2 H 1.028 0.030 2 827 80 80 GLU HB3 H 1.430 0.030 2 828 80 80 GLU HG2 H 1.405 0.030 2 829 80 80 GLU HG3 H 1.830 0.030 2 830 80 80 GLU C C 176.462 0.300 1 831 80 80 GLU CA C 57.407 0.300 1 832 80 80 GLU CB C 29.784 0.300 1 833 80 80 GLU CG C 36.021 0.300 1 834 80 80 GLU N N 129.945 0.300 1 835 81 81 ILE H H 8.458 0.030 1 836 81 81 ILE HA H 4.114 0.030 1 837 81 81 ILE HB H 1.674 0.030 1 838 81 81 ILE HD1 H 0.682 0.030 1 839 81 81 ILE HG12 H 0.907 0.030 2 840 81 81 ILE HG13 H 1.238 0.030 2 841 81 81 ILE HG2 H 0.753 0.030 1 842 81 81 ILE C C 175.321 0.300 1 843 81 81 ILE CA C 60.953 0.300 1 844 81 81 ILE CB C 38.730 0.300 1 845 81 81 ILE CD1 C 13.119 0.300 1 846 81 81 ILE CG1 C 27.168 0.300 1 847 81 81 ILE CG2 C 17.550 0.300 1 848 81 81 ILE N N 125.885 0.300 1 849 82 82 GLN H H 8.385 0.030 1 850 82 82 GLN HA H 4.315 0.030 1 851 82 82 GLN HB2 H 1.882 0.030 2 852 82 82 GLN HB3 H 2.040 0.030 2 853 82 82 GLN HE21 H 6.747 0.030 2 854 82 82 GLN HE22 H 7.519 0.030 2 855 82 82 GLN HG2 H 2.264 0.030 1 856 82 82 GLN HG3 H 2.264 0.030 1 857 82 82 GLN C C 175.421 0.300 1 858 82 82 GLN CA C 55.130 0.300 1 859 82 82 GLN CB C 29.723 0.300 1 860 82 82 GLN CG C 33.794 0.300 1 861 82 82 GLN N N 124.282 0.300 1 862 82 82 GLN NE2 N 112.477 0.300 1 863 83 83 ALA H H 8.422 0.030 1 864 83 83 ALA HA H 4.259 0.030 1 865 83 83 ALA HB H 1.342 0.030 1 866 83 83 ALA C C 177.297 0.300 1 867 83 83 ALA CA C 52.482 0.300 1 868 83 83 ALA CB C 19.650 0.300 1 869 83 83 ALA N N 126.139 0.300 1 870 84 84 ASP H H 8.351 0.030 1 871 84 84 ASP HA H 4.569 0.030 1 872 84 84 ASP HB2 H 2.614 0.030 2 873 84 84 ASP HB3 H 2.673 0.030 2 874 84 84 ASP C C 176.050 0.300 1 875 84 84 ASP CA C 54.276 0.300 1 876 84 84 ASP CB C 41.315 0.300 1 877 84 84 ASP N N 119.810 0.300 1 878 85 85 ASP H H 8.217 0.030 1 879 85 85 ASP HA H 4.556 0.030 1 880 85 85 ASP HB2 H 2.584 0.030 2 881 85 85 ASP HB3 H 2.674 0.030 2 882 85 85 ASP C C 176.560 0.300 1 883 85 85 ASP CA C 54.513 0.300 1 884 85 85 ASP CB C 41.305 0.300 1 885 85 85 ASP N N 120.689 0.300 1 886 86 86 GLU H H 8.369 0.030 1 887 86 86 GLU HA H 4.177 0.030 1 888 86 86 GLU HB2 H 1.952 0.030 2 889 86 86 GLU HB3 H 2.034 0.030 2 890 86 86 GLU HG2 H 2.214 0.030 2 891 86 86 GLU HG3 H 2.269 0.030 2 892 86 86 GLU C C 176.868 0.300 1 893 86 86 GLU CA C 57.227 0.300 1 894 86 86 GLU CB C 30.400 0.300 1 895 86 86 GLU CG C 36.400 0.300 1 896 86 86 GLU N N 121.425 0.300 1 897 87 87 GLU H H 8.401 0.030 1 898 87 87 GLU HA H 4.209 0.030 1 899 87 87 GLU HB2 H 1.951 0.030 2 900 87 87 GLU HB3 H 2.025 0.030 2 901 87 87 GLU HG2 H 2.218 0.030 2 902 87 87 GLU HG3 H 2.267 0.030 2 903 87 87 GLU C C 176.685 0.300 1 904 87 87 GLU CA C 57.019 0.300 1 905 87 87 GLU CB C 30.191 0.300 1 906 87 87 GLU CG C 36.417 0.300 1 907 87 87 GLU N N 121.364 0.300 1 908 88 88 MET H H 8.275 0.030 1 909 88 88 MET HA H 4.446 0.030 1 910 88 88 MET HB2 H 2.024 0.030 2 911 88 88 MET HB3 H 2.070 0.030 2 912 88 88 MET HG2 H 2.520 0.030 2 913 88 88 MET HG3 H 2.602 0.030 2 914 88 88 MET C C 176.419 0.300 1 915 88 88 MET CA C 55.535 0.300 1 916 88 88 MET CB C 32.735 0.300 1 917 88 88 MET CG C 32.086 0.300 1 918 88 88 MET N N 120.887 0.300 1 919 89 89 MET H H 8.281 0.030 1 920 89 89 MET HA H 4.440 0.030 1 921 89 89 MET HB2 H 2.014 0.030 2 922 89 89 MET HB3 H 2.070 0.030 2 923 89 89 MET HG2 H 2.522 0.030 2 924 89 89 MET HG3 H 2.604 0.030 2 925 89 89 MET C C 176.024 0.300 1 926 89 89 MET CA C 55.718 0.300 1 927 89 89 MET CB C 33.060 0.300 1 928 89 89 MET CG C 32.154 0.300 1 929 89 89 MET N N 121.486 0.300 1 930 90 90 ASP H H 8.372 0.030 1 931 90 90 ASP HA H 4.580 0.030 1 932 90 90 ASP HB2 H 2.642 0.030 2 933 90 90 ASP HB3 H 2.722 0.030 2 934 90 90 ASP C C 176.445 0.300 1 935 90 90 ASP CA C 54.579 0.300 1 936 90 90 ASP CB C 41.216 0.300 1 937 90 90 ASP N N 121.488 0.300 1 938 91 91 GLN H H 8.400 0.030 1 939 91 91 GLN HA H 4.392 0.030 1 940 91 91 GLN HB2 H 1.961 0.030 2 941 91 91 GLN HB3 H 2.207 0.030 2 942 91 91 GLN HE21 H 6.854 0.030 2 943 91 91 GLN HE22 H 7.532 0.030 2 944 91 91 GLN HG2 H 2.360 0.030 1 945 91 91 GLN HG3 H 2.360 0.030 1 946 91 91 GLN C C 176.183 0.300 1 947 91 91 GLN CA C 55.829 0.300 1 948 91 91 GLN CB C 29.306 0.300 1 949 91 91 GLN CG C 33.883 0.300 1 950 91 91 GLN N N 121.335 0.300 1 951 91 91 GLN NE2 N 112.745 0.300 1 952 92 92 SER H H 8.404 0.030 1 953 92 92 SER HA H 4.445 0.030 1 954 92 92 SER HB2 H 3.903 0.030 1 955 92 92 SER HB3 H 3.903 0.030 1 956 92 92 SER C C 174.699 0.300 1 957 92 92 SER CA C 58.851 0.300 1 958 92 92 SER CB C 64.010 0.300 1 959 92 92 SER N N 116.798 0.300 1 960 93 93 GLY H H 8.235 0.030 1 961 93 93 GLY HA2 H 4.067 0.030 2 962 93 93 GLY HA3 H 4.168 0.030 2 963 93 93 GLY C C 171.829 0.300 1 964 93 93 GLY CA C 44.756 0.300 1 965 93 93 GLY N N 110.635 0.300 1 stop_ save_