data_18118 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the protein BC040485 from Homo sapiens ; _BMRB_accession_number 18118 _BMRB_flat_file_name bmr18118.str _Entry_type original _Submission_date 2011-12-01 _Accession_date 2011-12-01 _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 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . 5 JCSG JCSG . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 589 "13C chemical shifts" 336 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-25 original author . stop_ _Original_release_date 2012-01-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the human RNA binding protein BC040485' _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 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'RNA binding' RRM stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BC040485 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BC040485 $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12443.094 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; GSKLEEEVDDVFLIRAQGLP WSCTMEDVLNFFSDCRIRNG ENGIHFLLNRDGKRRGDALI EMESEQDVQKALEKHRMYMG QRYVEVYEINNEDVDALMKS LQVKSSP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 LYS 4 LEU 5 GLU 6 GLU 7 GLU 8 VAL 9 ASP 10 ASP 11 VAL 12 PHE 13 LEU 14 ILE 15 ARG 16 ALA 17 GLN 18 GLY 19 LEU 20 PRO 21 TRP 22 SER 23 CYS 24 THR 25 MET 26 GLU 27 ASP 28 VAL 29 LEU 30 ASN 31 PHE 32 PHE 33 SER 34 ASP 35 CYS 36 ARG 37 ILE 38 ARG 39 ASN 40 GLY 41 GLU 42 ASN 43 GLY 44 ILE 45 HIS 46 PHE 47 LEU 48 LEU 49 ASN 50 ARG 51 ASP 52 GLY 53 LYS 54 ARG 55 ARG 56 GLY 57 ASP 58 ALA 59 LEU 60 ILE 61 GLU 62 MET 63 GLU 64 SER 65 GLU 66 GLN 67 ASP 68 VAL 69 GLN 70 LYS 71 ALA 72 LEU 73 GLU 74 LYS 75 HIS 76 ARG 77 MET 78 TYR 79 MET 80 GLY 81 GLN 82 ARG 83 TYR 84 VAL 85 GLU 86 VAL 87 TYR 88 GLU 89 ILE 90 ASN 91 ASN 92 GLU 93 ASP 94 VAL 95 ASP 96 ALA 97 LEU 98 MET 99 LYS 100 SER 101 LEU 102 GLN 103 VAL 104 LYS 105 SER 106 SER 107 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-09-14 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 2LMI "Nmr Structure Of The Protein Bc040485 From Homo Sapiens" 100.00 107 100.00 100.00 3.09e-72 PDB 4QU6 "Crystal Structure Of A G-rich Rna Sequence Binding Factor 1 (grsf1) From Homo Sapiens At 1.75 A Resolution" 100.00 107 100.00 100.00 3.09e-72 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 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 'recombinant technology' . Escherichia coli . pSpeedET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.2 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G ntert P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_4D_HACANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HACANH' _Sample_label $sample_1 save_ save_5D_HACACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '5D HACACONH' _Sample_label $sample_1 save_ save_5D_CBCACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '5D CBCACONH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.080 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '4D HACANH' '5D HACACONH' '5D CBCACONH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BC040485 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER H H 8.195 0.006 1 2 2 2 SER HA H 4.707 0.006 1 3 2 2 SER HB2 H 3.787 0.006 2 4 2 2 SER HB3 H 3.787 0.006 2 5 2 2 SER CA C 55.678 0.166 1 6 2 2 SER CB C 61.009 0.166 1 7 2 2 SER N N 118.867 0.106 1 8 3 3 LYS H H 8.427 0.006 1 9 3 3 LYS CA C 53.708 0.166 1 10 3 3 LYS CB C 30.374 0.166 1 11 3 3 LYS N N 123.188 0.106 1 12 4 4 LEU H H 8.311 0.006 1 13 4 4 LEU HA H 4.204 0.006 1 14 4 4 LEU HB2 H 1.531 0.006 2 15 4 4 LEU CA C 52.990 0.166 1 16 4 4 LEU CB C 39.667 0.166 1 17 4 4 LEU N N 123.342 0.106 1 18 5 5 GLU H H 8.321 0.006 1 19 5 5 GLU HA H 4.157 0.006 1 20 5 5 GLU HB2 H 1.856 0.006 2 21 5 5 GLU HB3 H 1.967 0.006 2 22 5 5 GLU HG2 H 2.169 0.006 2 23 5 5 GLU HG3 H 2.169 0.006 2 24 5 5 GLU CA C 54.230 0.166 1 25 5 5 GLU CB C 27.847 0.166 1 26 5 5 GLU CG C 33.681 0.166 1 27 5 5 GLU N N 120.431 0.106 1 28 6 6 GLU H H 8.177 0.006 1 29 6 6 GLU HA H 4.191 0.006 1 30 6 6 GLU HB2 H 1.967 0.006 2 31 6 6 GLU HB3 H 1.856 0.006 2 32 6 6 GLU HG2 H 2.157 0.006 2 33 6 6 GLU CA C 53.842 0.166 1 34 6 6 GLU CB C 27.723 0.166 1 35 6 6 GLU CG C 33.755 0.166 1 36 6 6 GLU N N 120.027 0.106 1 37 7 7 GLU H H 8.228 0.006 1 38 7 7 GLU HA H 4.191 0.006 1 39 7 7 GLU HB2 H 1.966 0.006 2 40 7 7 GLU HB3 H 1.853 0.006 2 41 7 7 GLU HG2 H 2.172 0.006 2 42 7 7 GLU HG3 H 2.172 0.006 2 43 7 7 GLU CA C 53.679 0.166 1 44 7 7 GLU CB C 27.548 0.166 1 45 7 7 GLU CG C 33.738 0.166 1 46 7 7 GLU N N 121.663 0.106 1 47 8 8 VAL H H 8.102 0.006 1 48 8 8 VAL HA H 4.086 0.006 1 49 8 8 VAL HB H 1.994 0.006 1 50 8 8 VAL HG1 H 0.832 0.006 2 51 8 8 VAL HG2 H 0.814 0.006 2 52 8 8 VAL CA C 59.139 0.166 1 53 8 8 VAL CB C 30.700 0.166 1 54 8 8 VAL CG1 C 18.713 0.166 2 55 8 8 VAL CG2 C 17.780 0.166 2 56 8 8 VAL N N 120.733 0.106 1 57 9 9 ASP H H 8.313 0.006 1 58 9 9 ASP HA H 4.557 0.006 1 59 9 9 ASP HB2 H 2.455 0.006 2 60 9 9 ASP HB3 H 2.581 0.006 2 61 9 9 ASP CA C 51.180 0.166 1 62 9 9 ASP CB C 38.781 0.166 1 63 9 9 ASP N N 124.190 0.106 1 64 10 10 ASP H H 8.106 0.006 1 65 10 10 ASP HA H 4.379 0.006 1 66 10 10 ASP HB2 H 2.404 0.006 2 67 10 10 ASP HB3 H 2.309 0.006 2 68 10 10 ASP CA C 51.555 0.166 1 69 10 10 ASP CB C 39.138 0.166 1 70 10 10 ASP N N 120.966 0.106 1 71 11 11 VAL H H 7.528 0.006 1 72 11 11 VAL HA H 3.919 0.006 1 73 11 11 VAL HB H 1.680 0.006 1 74 11 11 VAL HG1 H 0.699 0.006 1 75 11 11 VAL HG2 H 0.699 0.006 1 76 11 11 VAL CA C 58.721 0.166 1 77 11 11 VAL CB C 31.300 0.166 1 78 11 11 VAL CG1 C 18.531 0.166 2 79 11 11 VAL CG2 C 18.531 0.166 2 80 11 11 VAL N N 119.321 0.106 1 81 12 12 PHE H H 8.573 0.006 1 82 12 12 PHE HA H 4.586 0.006 1 83 12 12 PHE HB2 H 2.649 0.006 2 84 12 12 PHE HB3 H 2.649 0.006 2 85 12 12 PHE HD1 H 7.004 0.006 3 86 12 12 PHE HD2 H 7.004 0.006 3 87 12 12 PHE CA C 53.764 0.166 1 88 12 12 PHE CB C 37.698 0.166 1 89 12 12 PHE CD1 C 127.330 0.166 3 90 12 12 PHE CD2 C 127.328 0.166 3 91 12 12 PHE N N 125.723 0.106 1 92 13 13 LEU H H 8.794 0.006 1 93 13 13 LEU HA H 5.232 0.006 1 94 13 13 LEU HB2 H 1.241 0.006 2 95 13 13 LEU HB3 H 1.426 0.006 2 96 13 13 LEU HD1 H 0.714 0.006 1 97 13 13 LEU HD2 H 0.714 0.006 1 98 13 13 LEU CA C 51.361 0.166 1 99 13 13 LEU CB C 44.651 0.166 1 100 13 13 LEU CD1 C 23.630 0.166 2 101 13 13 LEU CD2 C 23.634 0.166 2 102 13 13 LEU N N 123.923 0.106 1 103 14 14 ILE H H 8.316 0.006 1 104 14 14 ILE HA H 4.891 0.006 1 105 14 14 ILE HB H 1.645 0.006 1 106 14 14 ILE HG12 H 0.821 0.006 2 107 14 14 ILE HG13 H 1.068 0.006 2 108 14 14 ILE HG2 H 0.648 0.006 1 109 14 14 ILE HD1 H 0.300 0.006 1 110 14 14 ILE CA C 55.381 0.166 1 111 14 14 ILE CB C 39.318 0.166 1 112 14 14 ILE CG1 C 24.154 0.166 1 113 14 14 ILE CG2 C 17.372 0.166 1 114 14 14 ILE CD1 C 12.048 0.166 1 115 14 14 ILE N N 114.563 0.106 1 116 15 15 ARG H H 9.231 0.006 1 117 15 15 ARG HA H 5.334 0.006 1 118 15 15 ARG HB2 H 1.440 0.006 2 119 15 15 ARG HB3 H 1.706 0.006 2 120 15 15 ARG HG2 H 1.459 0.006 2 121 15 15 ARG HG3 H 1.310 0.006 2 122 15 15 ARG HD2 H 3.058 0.006 2 123 15 15 ARG HD3 H 3.058 0.006 2 124 15 15 ARG CA C 51.293 0.166 1 125 15 15 ARG CB C 31.850 0.166 1 126 15 15 ARG CG C 25.523 0.166 1 127 15 15 ARG CD C 41.028 0.166 1 128 15 15 ARG N N 122.555 0.106 1 129 16 16 ALA H H 9.005 0.006 1 130 16 16 ALA HA H 5.696 0.006 1 131 16 16 ALA HB H 1.217 0.006 1 132 16 16 ALA CA C 46.775 0.166 1 133 16 16 ALA CB C 18.337 0.166 1 134 16 16 ALA N N 127.755 0.106 1 135 17 17 GLN H H 9.557 0.006 1 136 17 17 GLN HA H 5.135 0.006 1 137 17 17 GLN HB2 H 1.993 0.006 2 138 17 17 GLN HB3 H 2.116 0.006 2 139 17 17 GLN HG2 H 2.377 0.006 2 140 17 17 GLN HG3 H 2.254 0.006 2 141 17 17 GLN HE21 H 6.828 0.006 2 142 17 17 GLN HE22 H 7.574 0.006 2 143 17 17 GLN CA C 51.832 0.166 1 144 17 17 GLN CB C 30.738 0.166 1 145 17 17 GLN CG C 32.023 0.166 1 146 17 17 GLN N N 121.076 0.106 1 147 17 17 GLN NE2 N 111.738 0.106 1 148 18 18 GLY H H 8.294 0.006 1 149 18 18 GLY HA2 H 4.490 0.006 2 150 18 18 GLY HA3 H 3.600 0.006 2 151 18 18 GLY CA C 42.822 0.166 1 152 18 18 GLY N N 110.950 0.106 1 153 19 19 LEU H H 8.292 0.006 1 154 19 19 LEU HA H 4.032 0.006 1 155 19 19 LEU HB2 H 1.323 0.006 2 156 19 19 LEU HB3 H 1.530 0.006 2 157 19 19 LEU HG H 1.501 0.006 1 158 19 19 LEU HD1 H 0.708 0.006 2 159 19 19 LEU HD2 H 0.580 0.006 2 160 19 19 LEU CA C 50.705 0.166 1 161 19 19 LEU CB C 37.568 0.166 1 162 19 19 LEU CG C 24.643 0.166 1 163 19 19 LEU CD1 C 24.042 0.166 2 164 19 19 LEU CD2 C 21.048 0.166 2 165 19 19 LEU N N 118.809 0.106 1 166 20 20 PRO HA H 4.292 0.006 1 167 20 20 PRO HG2 H 1.910 0.006 2 168 20 20 PRO HG3 H 1.910 0.006 2 169 20 20 PRO HD2 H 3.371 0.006 2 170 20 20 PRO HD3 H 3.607 0.006 2 171 20 20 PRO CA C 60.101 0.166 1 172 20 20 PRO CB C 29.199 0.166 1 173 20 20 PRO CG C 25.272 0.166 1 174 20 20 PRO CD C 47.848 0.166 1 175 21 21 TRP H H 8.527 0.006 1 176 21 21 TRP HA H 4.690 0.006 1 177 21 21 TRP HB2 H 3.178 0.006 2 178 21 21 TRP HD1 H 7.127 0.006 1 179 21 21 TRP HE1 H 10.006 0.006 1 180 21 21 TRP HZ2 H 7.428 0.006 1 181 21 21 TRP CA C 56.237 0.166 1 182 21 21 TRP CB C 25.965 0.166 1 183 21 21 TRP CD1 C 121.444 0.166 1 184 21 21 TRP CZ2 C 116.076 0.166 1 185 21 21 TRP N N 124.383 0.106 1 186 21 21 TRP NE1 N 128.859 0.106 1 187 22 22 SER H H 7.436 0.006 1 188 22 22 SER HA H 4.099 0.006 1 189 22 22 SER HB2 H 3.132 0.006 2 190 22 22 SER HB3 H 3.754 0.006 2 191 22 22 SER CA C 54.162 0.166 1 192 22 22 SER CB C 60.334 0.166 1 193 22 22 SER N N 109.532 0.106 1 194 23 23 CYS H H 7.221 0.006 1 195 23 23 CYS HA H 4.466 0.006 1 196 23 23 CYS HB2 H 3.120 0.006 2 197 23 23 CYS HB3 H 2.705 0.006 2 198 23 23 CYS CA C 55.975 0.166 1 199 23 23 CYS CB C 25.489 0.166 1 200 23 23 CYS N N 119.744 0.106 1 201 24 24 THR H H 9.082 0.006 1 202 24 24 THR HA H 4.697 0.006 1 203 24 24 THR HG2 H 1.238 0.006 1 204 24 24 THR CA C 57.172 0.166 1 205 24 24 THR CG2 C 19.217 0.166 1 206 24 24 THR N N 115.371 0.106 1 207 25 25 MET H H 8.794 0.006 1 208 25 25 MET HA H 4.161 0.006 1 209 25 25 MET HB2 H 2.239 0.006 2 210 25 25 MET HB3 H 1.850 0.006 2 211 25 25 MET HG3 H 2.716 0.006 2 212 25 25 MET HE H 2.140 0.006 1 213 25 25 MET CA C 57.241 0.166 1 214 25 25 MET CB C 29.452 0.166 1 215 25 25 MET CG C 30.664 0.166 1 216 25 25 MET CE C 15.532 0.166 1 217 25 25 MET N N 118.539 0.106 1 218 26 26 GLU H H 8.462 0.006 1 219 26 26 GLU HA H 3.802 0.006 1 220 26 26 GLU HB2 H 1.842 0.006 2 221 26 26 GLU HB3 H 1.978 0.006 2 222 26 26 GLU HG2 H 2.227 0.006 2 223 26 26 GLU HG3 H 2.191 0.006 2 224 26 26 GLU CA C 57.247 0.166 1 225 26 26 GLU CB C 26.663 0.166 1 226 26 26 GLU CG C 34.120 0.166 1 227 26 26 GLU N N 118.967 0.106 1 228 27 27 ASP H H 7.812 0.006 1 229 27 27 ASP HA H 4.299 0.006 1 230 27 27 ASP HB2 H 3.124 0.006 2 231 27 27 ASP HB3 H 2.559 0.006 2 232 27 27 ASP CA C 55.071 0.166 1 233 27 27 ASP CB C 38.656 0.166 1 234 27 27 ASP N N 118.711 0.106 1 235 28 28 VAL H H 7.528 0.006 1 236 28 28 VAL HA H 3.444 0.006 1 237 28 28 VAL HB H 2.323 0.006 1 238 28 28 VAL HG1 H 0.903 0.006 2 239 28 28 VAL HG2 H 1.039 0.006 2 240 28 28 VAL CA C 64.841 0.166 1 241 28 28 VAL CB C 29.052 0.166 1 242 28 28 VAL CG1 C 20.340 0.166 2 243 28 28 VAL CG2 C 21.535 0.166 2 244 28 28 VAL N N 120.825 0.106 1 245 29 29 LEU H H 8.399 0.006 1 246 29 29 LEU HA H 3.778 0.006 1 247 29 29 LEU HB2 H 1.378 0.006 2 248 29 29 LEU HB3 H 1.764 0.006 2 249 29 29 LEU HG H 1.540 0.006 1 250 29 29 LEU HD1 H 0.711 0.006 1 251 29 29 LEU HD2 H 0.711 0.006 1 252 29 29 LEU CA C 55.982 0.166 1 253 29 29 LEU CB C 38.954 0.166 1 254 29 29 LEU CG C 24.419 0.166 1 255 29 29 LEU CD1 C 21.410 0.166 2 256 29 29 LEU CD2 C 21.407 0.166 2 257 29 29 LEU N N 120.586 0.106 1 258 30 30 ASN H H 8.156 0.006 1 259 30 30 ASN HA H 4.398 0.006 1 260 30 30 ASN HB2 H 2.729 0.006 2 261 30 30 ASN HB3 H 2.811 0.006 2 262 30 30 ASN HD21 H 6.972 0.006 2 263 30 30 ASN HD22 H 7.588 0.006 2 264 30 30 ASN CA C 52.480 0.166 1 265 30 30 ASN CB C 36.132 0.166 1 266 30 30 ASN N N 114.059 0.106 1 267 30 30 ASN ND2 N 112.833 0.106 1 268 31 31 PHE H H 8.033 0.006 1 269 31 31 PHE HA H 4.127 0.006 1 270 31 31 PHE HB2 H 3.064 0.006 2 271 31 31 PHE HB3 H 2.682 0.006 2 272 31 31 PHE HD1 H 6.186 0.006 3 273 31 31 PHE HD2 H 6.186 0.006 3 274 31 31 PHE HE1 H 6.617 0.006 3 275 31 31 PHE HE2 H 6.617 0.006 3 276 31 31 PHE HZ H 6.941 0.006 1 277 31 31 PHE CA C 58.819 0.166 1 278 31 31 PHE CB C 37.176 0.166 1 279 31 31 PHE CD1 C 126.490 0.166 3 280 31 31 PHE CD2 C 126.485 0.166 3 281 31 31 PHE CE1 C 126.180 0.166 3 282 31 31 PHE CE2 C 126.176 0.166 3 283 31 31 PHE CZ C 125.262 0.166 1 284 31 31 PHE N N 123.816 0.106 1 285 32 32 PHE H H 7.622 0.006 1 286 32 32 PHE HA H 4.653 0.006 1 287 32 32 PHE HB2 H 3.348 0.006 2 288 32 32 PHE HB3 H 2.613 0.006 2 289 32 32 PHE HD1 H 7.288 0.006 3 290 32 32 PHE HD2 H 7.288 0.006 3 291 32 32 PHE HE1 H 7.079 0.006 3 292 32 32 PHE HE2 H 7.079 0.006 3 293 32 32 PHE CA C 54.039 0.166 1 294 32 32 PHE CB C 35.047 0.166 1 295 32 32 PHE CD1 C 127.280 0.166 3 296 32 32 PHE CD2 C 127.282 0.166 3 297 32 32 PHE CE1 C 125.950 0.166 3 298 32 32 PHE CE2 C 125.954 0.166 3 299 32 32 PHE N N 115.681 0.106 1 300 33 33 SER H H 6.834 0.006 1 301 33 33 SER HA H 4.111 0.006 1 302 33 33 SER HB2 H 4.166 0.006 2 303 33 33 SER HB3 H 3.946 0.006 2 304 33 33 SER CA C 59.041 0.166 1 305 33 33 SER CB C 60.339 0.166 1 306 33 33 SER N N 113.797 0.106 1 307 34 34 ASP H H 8.717 0.006 1 308 34 34 ASP HA H 4.581 0.006 1 309 34 34 ASP HB2 H 2.671 0.006 2 310 34 34 ASP HB3 H 2.671 0.006 2 311 34 34 ASP CA C 51.606 0.166 1 312 34 34 ASP CB C 37.727 0.166 1 313 34 34 ASP N N 119.155 0.106 1 314 35 35 CYS H H 8.009 0.006 1 315 35 35 CYS HA H 4.508 0.006 1 316 35 35 CYS HB2 H 2.918 0.006 2 317 35 35 CYS HB3 H 2.660 0.006 2 318 35 35 CYS CA C 54.961 0.166 1 319 35 35 CYS CB C 27.986 0.166 1 320 35 35 CYS N N 117.269 0.106 1 321 36 36 ARG H H 8.666 0.006 1 322 36 36 ARG HA H 4.289 0.006 1 323 36 36 ARG HB2 H 1.814 0.006 2 324 36 36 ARG HB3 H 1.459 0.006 2 325 36 36 ARG HG2 H 1.869 0.006 2 326 36 36 ARG HG3 H 2.018 0.006 2 327 36 36 ARG HD2 H 3.113 0.006 2 328 36 36 ARG HD3 H 3.113 0.006 2 329 36 36 ARG CA C 52.728 0.166 1 330 36 36 ARG CB C 26.279 0.166 1 331 36 36 ARG CG C 28.146 0.166 1 332 36 36 ARG CD C 40.844 0.166 1 333 36 36 ARG N N 123.980 0.106 1 334 37 37 ILE H H 8.084 0.006 1 335 37 37 ILE HA H 4.211 0.006 1 336 37 37 ILE HB H 1.437 0.006 1 337 37 37 ILE HG12 H 1.344 0.006 2 338 37 37 ILE HG13 H 0.656 0.006 2 339 37 37 ILE HG2 H 0.764 0.006 1 340 37 37 ILE HD1 H 0.653 0.006 1 341 37 37 ILE CA C 58.579 0.166 1 342 37 37 ILE CB C 36.026 0.166 1 343 37 37 ILE CG1 C 26.477 0.166 1 344 37 37 ILE CG2 C 14.290 0.166 1 345 37 37 ILE CD1 C 11.438 0.166 1 346 37 37 ILE N N 128.014 0.106 1 347 38 38 ARG H H 8.662 0.006 1 348 38 38 ARG HA H 3.845 0.006 1 349 38 38 ARG HB2 H 1.038 0.006 2 350 38 38 ARG HB3 H 1.543 0.006 2 351 38 38 ARG HG2 H 1.443 0.006 2 352 38 38 ARG HG3 H 1.443 0.006 2 353 38 38 ARG HD2 H 3.157 0.006 2 354 38 38 ARG HD3 H 3.157 0.006 2 355 38 38 ARG CA C 54.767 0.166 1 356 38 38 ARG CB C 27.829 0.166 1 357 38 38 ARG CG C 24.246 0.166 1 358 38 38 ARG CD C 41.041 0.166 1 359 38 38 ARG N N 133.264 0.106 1 360 39 39 ASN H H 8.992 0.006 1 361 39 39 ASN HA H 4.182 0.006 1 362 39 39 ASN HB2 H 2.806 0.006 2 363 39 39 ASN HB3 H 2.864 0.006 2 364 39 39 ASN HD21 H 7.689 0.006 2 365 39 39 ASN HD22 H 6.877 0.006 2 366 39 39 ASN CA C 51.702 0.166 1 367 39 39 ASN CB C 34.846 0.166 1 368 39 39 ASN N N 117.723 0.106 1 369 39 39 ASN ND2 N 115.141 0.106 1 370 40 40 GLY H H 7.949 0.006 1 371 40 40 GLY HA2 H 3.769 0.006 2 372 40 40 GLY HA3 H 3.390 0.006 2 373 40 40 GLY CA C 44.283 0.166 1 374 40 40 GLY N N 108.314 0.106 1 375 41 41 GLU H H 9.235 0.006 1 376 41 41 GLU HA H 3.812 0.006 1 377 41 41 GLU HB2 H 2.020 0.006 2 378 41 41 GLU HB3 H 2.020 0.006 2 379 41 41 GLU HG2 H 2.177 0.006 2 380 41 41 GLU HG3 H 2.177 0.006 2 381 41 41 GLU CA C 56.741 0.166 1 382 41 41 GLU CB C 26.718 0.166 1 383 41 41 GLU CG C 33.621 0.166 1 384 41 41 GLU N N 124.398 0.106 1 385 42 42 ASN H H 7.523 0.006 1 386 42 42 ASN HA H 4.507 0.006 1 387 42 42 ASN HB2 H 2.680 0.006 2 388 42 42 ASN HB3 H 2.822 0.006 2 389 42 42 ASN HD21 H 7.601 0.006 2 390 42 42 ASN HD22 H 7.060 0.006 2 391 42 42 ASN CA C 51.901 0.166 1 392 42 42 ASN CB C 36.065 0.166 1 393 42 42 ASN N N 113.155 0.106 1 394 42 42 ASN ND2 N 113.782 0.106 1 395 43 43 GLY H H 8.131 0.006 1 396 43 43 GLY HA2 H 4.057 0.006 2 397 43 43 GLY HA3 H 4.204 0.006 2 398 43 43 GLY CA C 42.561 0.166 1 399 43 43 GLY N N 109.898 0.106 1 400 44 44 ILE H H 6.715 0.006 1 401 44 44 ILE HA H 3.777 0.006 1 402 44 44 ILE HB H 1.706 0.006 1 403 44 44 ILE HG12 H 0.511 0.006 2 404 44 44 ILE HG13 H 1.527 0.006 2 405 44 44 ILE HG2 H 0.124 0.006 1 406 44 44 ILE HD1 H 0.766 0.006 1 407 44 44 ILE CA C 58.280 0.166 1 408 44 44 ILE CB C 36.145 0.166 1 409 44 44 ILE CG1 C 25.622 0.166 1 410 44 44 ILE CG2 C 14.784 0.166 1 411 44 44 ILE CD1 C 12.534 0.166 1 412 44 44 ILE N N 119.116 0.106 1 413 45 45 HIS H H 8.493 0.006 1 414 45 45 HIS HA H 4.883 0.006 1 415 45 45 HIS HB2 H 3.306 0.006 2 416 45 45 HIS HB3 H 2.960 0.006 2 417 45 45 HIS HD1 H 8.995 0.006 1 418 45 45 HIS HD2 H 6.686 0.006 1 419 45 45 HIS CA C 49.681 0.166 1 420 45 45 HIS CB C 25.934 0.166 1 421 45 45 HIS CD2 C 116.057 0.166 1 422 45 45 HIS N N 124.064 0.106 1 423 46 46 PHE H H 9.014 0.006 1 424 46 46 PHE HA H 4.563 0.006 1 425 46 46 PHE HB2 H 2.849 0.006 2 426 46 46 PHE HB3 H 2.987 0.006 2 427 46 46 PHE HD1 H 7.174 0.006 3 428 46 46 PHE HD2 H 7.174 0.006 3 429 46 46 PHE HE1 H 7.003 0.006 3 430 46 46 PHE CA C 57.122 0.166 1 431 46 46 PHE CB C 36.299 0.166 1 432 46 46 PHE CD1 C 126.420 0.166 3 433 46 46 PHE CD2 C 126.423 0.166 3 434 46 46 PHE CE1 C 127.330 0.166 3 435 46 46 PHE CE2 C 127.334 0.166 3 436 46 46 PHE N N 123.886 0.106 1 437 47 47 LEU H H 8.066 0.006 1 438 47 47 LEU HA H 4.504 0.006 1 439 47 47 LEU HB2 H 1.787 0.006 2 440 47 47 LEU HB3 H 1.377 0.006 2 441 47 47 LEU HG H 1.597 0.006 1 442 47 47 LEU HD1 H 0.751 0.006 1 443 47 47 LEU HD2 H 0.751 0.006 1 444 47 47 LEU CA C 51.885 0.166 1 445 47 47 LEU CB C 38.896 0.166 1 446 47 47 LEU CG C 25.078 0.166 1 447 47 47 LEU CD1 C 20.270 0.166 2 448 47 47 LEU CD2 C 20.258 0.166 2 449 47 47 LEU N N 124.343 0.106 1 450 48 48 LEU H H 8.754 0.006 1 451 48 48 LEU HA H 4.825 0.006 1 452 48 48 LEU HB2 H 1.718 0.006 2 453 48 48 LEU HB3 H 1.217 0.006 2 454 48 48 LEU HG H 1.646 0.006 1 455 48 48 LEU HD1 H 0.599 0.006 2 456 48 48 LEU HD2 H 0.832 0.006 2 457 48 48 LEU CA C 50.930 0.166 1 458 48 48 LEU CB C 41.655 0.166 1 459 48 48 LEU CG C 24.453 0.166 1 460 48 48 LEU CD1 C 20.088 0.166 2 461 48 48 LEU CD2 C 22.732 0.166 2 462 48 48 LEU N N 122.809 0.106 1 463 49 49 ASN H H 8.757 0.006 1 464 49 49 ASN HA H 4.791 0.006 1 465 49 49 ASN HB2 H 3.296 0.006 2 466 49 49 ASN HB3 H 2.784 0.006 2 467 49 49 ASN HD21 H 6.983 0.006 2 468 49 49 ASN HD22 H 7.618 0.006 2 469 49 49 ASN CA C 48.595 0.166 1 470 49 49 ASN CB C 36.735 0.166 1 471 49 49 ASN N N 119.420 0.106 1 472 49 49 ASN ND2 N 112.225 0.106 1 473 50 50 ARG H H 8.618 0.006 1 474 50 50 ARG HA H 4.026 0.006 1 475 50 50 ARG HB2 H 1.796 0.006 2 476 50 50 ARG HB3 H 1.796 0.006 2 477 50 50 ARG HG2 H 1.602 0.006 2 478 50 50 ARG HG3 H 1.602 0.006 2 479 50 50 ARG HD2 H 3.127 0.006 2 480 50 50 ARG HD3 H 3.127 0.006 2 481 50 50 ARG CA C 55.918 0.166 1 482 50 50 ARG CB C 27.194 0.166 1 483 50 50 ARG CG C 24.384 0.166 1 484 50 50 ARG CD C 40.846 0.166 1 485 50 50 ARG N N 119.367 0.106 1 486 51 51 ASP H H 7.577 0.006 1 487 51 51 ASP HA H 4.585 0.006 1 488 51 51 ASP HB2 H 2.699 0.006 2 489 51 51 ASP HB3 H 2.617 0.006 2 490 51 51 ASP CA C 51.280 0.166 1 491 51 51 ASP CB C 38.544 0.166 1 492 51 51 ASP N N 116.650 0.106 1 493 52 52 GLY H H 8.171 0.006 1 494 52 52 GLY HA2 H 3.585 0.006 2 495 52 52 GLY HA3 H 4.123 0.006 2 496 52 52 GLY CA C 43.341 0.166 1 497 52 52 GLY N N 107.719 0.106 1 498 53 53 LYS H H 7.750 0.006 1 499 53 53 LYS HA H 4.419 0.006 1 500 53 53 LYS HB2 H 1.602 0.006 2 501 53 53 LYS HB3 H 1.602 0.006 2 502 53 53 LYS HG2 H 1.272 0.006 2 503 53 53 LYS HG3 H 1.185 0.006 2 504 53 53 LYS HD2 H 1.607 0.006 2 505 53 53 LYS HD3 H 1.519 0.006 2 506 53 53 LYS HE2 H 2.752 0.006 2 507 53 53 LYS HE3 H 2.830 0.006 2 508 53 53 LYS CA C 51.788 0.166 1 509 53 53 LYS CB C 30.976 0.166 1 510 53 53 LYS CG C 22.564 0.166 1 511 53 53 LYS CD C 26.177 0.166 1 512 53 53 LYS CE C 39.756 0.166 1 513 53 53 LYS N N 119.174 0.106 1 514 54 54 ARG H H 8.570 0.006 1 515 54 54 ARG HA H 4.169 0.006 1 516 54 54 ARG HB2 H 1.660 0.006 2 517 54 54 ARG HB3 H 1.660 0.006 2 518 54 54 ARG HG2 H 1.717 0.006 2 519 54 54 ARG HG3 H 1.389 0.006 2 520 54 54 ARG HD2 H 2.699 0.006 2 521 54 54 ARG HD3 H 2.699 0.006 2 522 54 54 ARG CA C 54.949 0.166 1 523 54 54 ARG CB C 28.054 0.166 1 524 54 54 ARG CG C 25.080 0.166 1 525 54 54 ARG CD C 41.097 0.166 1 526 54 54 ARG N N 121.126 0.106 1 527 55 55 ARG H H 8.352 0.006 1 528 55 55 ARG HA H 4.041 0.006 1 529 55 55 ARG HB2 H 1.716 0.006 2 530 55 55 ARG HB3 H 1.636 0.006 2 531 55 55 ARG HG2 H 1.379 0.006 2 532 55 55 ARG HG3 H 1.379 0.006 2 533 55 55 ARG HD2 H 2.776 0.006 2 534 55 55 ARG HD3 H 2.531 0.006 2 535 55 55 ARG CA C 53.172 0.166 1 536 55 55 ARG CB C 29.692 0.166 1 537 55 55 ARG CG C 24.388 0.166 1 538 55 55 ARG CD C 41.230 0.166 1 539 55 55 ARG N N 121.856 0.106 1 540 56 56 GLY H H 8.683 0.006 1 541 56 56 GLY HA2 H 3.835 0.006 2 542 56 56 GLY HA3 H 4.413 0.006 2 543 56 56 GLY CA C 43.461 0.166 1 544 56 56 GLY N N 108.554 0.106 1 545 57 57 ASP H H 8.018 0.006 1 546 57 57 ASP HA H 5.757 0.006 1 547 57 57 ASP HB2 H 2.546 0.006 2 548 57 57 ASP HB3 H 2.712 0.006 2 549 57 57 ASP CA C 49.244 0.166 1 550 57 57 ASP CB C 41.265 0.166 1 551 57 57 ASP N N 117.136 0.106 1 552 58 58 ALA H H 9.137 0.006 1 553 58 58 ALA HA H 5.105 0.006 1 554 58 58 ALA HB H 0.745 0.006 1 555 58 58 ALA CA C 48.358 0.166 1 556 58 58 ALA CB C 19.444 0.166 1 557 58 58 ALA N N 122.425 0.106 1 558 59 59 LEU H H 8.604 0.006 1 559 59 59 LEU HA H 5.247 0.006 1 560 59 59 LEU HB2 H 1.549 0.006 2 561 59 59 LEU HB3 H 1.348 0.006 2 562 59 59 LEU HD1 H 0.778 0.006 1 563 59 59 LEU HD2 H 0.778 0.006 1 564 59 59 LEU CA C 50.358 0.166 1 565 59 59 LEU CB C 42.166 0.166 1 566 59 59 LEU CG C 25.595 0.166 1 567 59 59 LEU CD2 C 21.495 0.166 2 568 59 59 LEU N N 121.454 0.106 1 569 60 60 ILE H H 9.081 0.006 1 570 60 60 ILE HA H 4.838 0.006 1 571 60 60 ILE HB H 1.236 0.006 1 572 60 60 ILE HG12 H 0.581 0.006 1 573 60 60 ILE HG13 H 0.581 0.006 1 574 60 60 ILE HG2 H 0.456 0.006 1 575 60 60 ILE HD1 H 0.410 0.006 1 576 60 60 ILE CA C 57.384 0.166 1 577 60 60 ILE CB C 38.147 0.166 1 578 60 60 ILE CG1 C 25.561 0.166 1 579 60 60 ILE CG2 C 17.198 0.166 1 580 60 60 ILE CD1 C 12.744 0.166 1 581 60 60 ILE N N 123.974 0.106 1 582 61 61 GLU H H 8.832 0.006 1 583 61 61 GLU HA H 4.545 0.006 1 584 61 61 GLU HB2 H 1.975 0.006 2 585 61 61 GLU HB3 H 2.148 0.006 2 586 61 61 GLU HG2 H 2.248 0.006 2 587 61 61 GLU HG3 H 2.127 0.006 2 588 61 61 GLU CA C 52.464 0.166 1 589 61 61 GLU CB C 29.517 0.166 1 590 61 61 GLU CG C 34.679 0.166 1 591 61 61 GLU N N 126.177 0.106 1 592 62 62 MET H H 8.854 0.006 1 593 62 62 MET HA H 5.131 0.006 1 594 62 62 MET HB2 H 2.131 0.006 2 595 62 62 MET HB3 H 2.283 0.006 2 596 62 62 MET HG2 H 1.872 0.006 2 597 62 62 MET HE H 1.316 0.006 1 598 62 62 MET CA C 49.938 0.166 1 599 62 62 MET CB C 30.874 0.166 1 600 62 62 MET CG C 31.268 0.166 1 601 62 62 MET CE C 15.284 0.166 1 602 62 62 MET N N 121.191 0.106 1 603 63 63 GLU H H 8.092 0.006 1 604 63 63 GLU HA H 4.071 0.006 1 605 63 63 GLU HB2 H 2.017 0.006 2 606 63 63 GLU HB3 H 1.855 0.006 2 607 63 63 GLU HG2 H 2.077 0.006 2 608 63 63 GLU HG3 H 1.954 0.006 2 609 63 63 GLU CA C 57.155 0.166 1 610 63 63 GLU CB C 28.080 0.166 1 611 63 63 GLU CG C 34.014 0.166 1 612 63 63 GLU N N 117.598 0.106 1 613 64 64 SER H H 7.710 0.006 1 614 64 64 SER HA H 4.113 0.006 1 615 64 64 SER HB2 H 3.871 0.006 2 616 64 64 SER HB3 H 3.698 0.006 2 617 64 64 SER CA C 54.607 0.166 1 618 64 64 SER CB C 65.273 0.166 1 619 64 64 SER N N 109.627 0.106 1 620 65 65 GLU H H 8.364 0.006 1 621 65 65 GLU HA H 3.485 0.006 1 622 65 65 GLU HB2 H 1.857 0.006 2 623 65 65 GLU HB3 H 1.728 0.006 2 624 65 65 GLU HG2 H 2.140 0.006 2 625 65 65 GLU HG3 H 2.140 0.006 2 626 65 65 GLU CA C 56.100 0.166 1 627 65 65 GLU CB C 26.282 0.166 1 628 65 65 GLU CG C 32.867 0.166 1 629 65 65 GLU N N 121.394 0.106 1 630 66 66 GLN H H 7.979 0.006 1 631 66 66 GLN HA H 3.902 0.006 1 632 66 66 GLN HB2 H 1.936 0.006 2 633 66 66 GLN HB3 H 1.825 0.006 2 634 66 66 GLN HG2 H 2.290 0.006 2 635 66 66 GLN HG3 H 2.241 0.006 2 636 66 66 GLN HE21 H 7.492 0.006 2 637 66 66 GLN HE22 H 6.800 0.006 2 638 66 66 GLN CA C 56.438 0.166 1 639 66 66 GLN CB C 25.394 0.166 1 640 66 66 GLN CG C 31.878 0.166 1 641 66 66 GLN N N 118.987 0.106 1 642 66 66 GLN NE2 N 112.312 0.106 1 643 67 67 ASP H H 7.325 0.006 1 644 67 67 ASP HA H 4.334 0.006 1 645 67 67 ASP HB2 H 2.709 0.006 2 646 67 67 ASP HB3 H 2.709 0.006 2 647 67 67 ASP CA C 55.727 0.166 1 648 67 67 ASP CB C 41.607 0.166 1 649 67 67 ASP N N 118.539 0.106 1 650 68 68 VAL H H 7.165 0.006 1 651 68 68 VAL HA H 3.175 0.006 1 652 68 68 VAL HB H 2.319 0.006 1 653 68 68 VAL HG1 H 0.874 0.006 2 654 68 68 VAL HG2 H 0.779 0.006 2 655 68 68 VAL CA C 64.830 0.166 1 656 68 68 VAL CB C 28.834 0.166 1 657 68 68 VAL CG1 C 21.056 0.166 2 658 68 68 VAL CG2 C 18.026 0.166 2 659 68 68 VAL N N 119.502 0.106 1 660 69 69 GLN H H 7.718 0.006 1 661 69 69 GLN HA H 3.734 0.006 1 662 69 69 GLN HB2 H 2.008 0.006 2 663 69 69 GLN HB3 H 2.059 0.006 2 664 69 69 GLN HG2 H 2.387 0.006 2 665 69 69 GLN HG3 H 2.349 0.006 2 666 69 69 GLN HE21 H 6.776 0.006 2 667 69 69 GLN HE22 H 7.468 0.006 2 668 69 69 GLN CA C 56.404 0.166 1 669 69 69 GLN CB C 25.212 0.166 1 670 69 69 GLN CG C 31.239 0.166 1 671 69 69 GLN N N 115.899 0.106 1 672 69 69 GLN NE2 N 113.265 0.106 1 673 70 70 LYS H H 7.767 0.006 1 674 70 70 LYS HA H 3.928 0.006 1 675 70 70 LYS HB2 H 1.764 0.006 2 676 70 70 LYS HB3 H 1.764 0.006 2 677 70 70 LYS HG2 H 1.464 0.006 2 678 70 70 LYS HG3 H 1.366 0.006 2 679 70 70 LYS HD2 H 1.606 0.006 2 680 70 70 LYS HD3 H 1.523 0.006 2 681 70 70 LYS HE2 H 2.753 0.006 2 682 70 70 LYS HE3 H 2.829 0.006 2 683 70 70 LYS CA C 55.937 0.166 1 684 70 70 LYS CB C 29.946 0.166 1 685 70 70 LYS CG C 23.026 0.166 1 686 70 70 LYS CD C 26.281 0.166 1 687 70 70 LYS CE C 39.686 0.166 1 688 70 70 LYS N N 118.403 0.106 1 689 71 71 ALA H H 8.160 0.006 1 690 71 71 ALA HA H 4.027 0.006 1 691 71 71 ALA HB H 1.365 0.006 1 692 71 71 ALA CA C 52.743 0.166 1 693 71 71 ALA CB C 16.114 0.166 1 694 71 71 ALA N N 124.650 0.106 1 695 72 72 LEU H H 8.055 0.006 1 696 72 72 LEU HA H 3.794 0.006 1 697 72 72 LEU HB2 H 1.411 0.006 2 698 72 72 LEU HB3 H 1.833 0.006 2 699 72 72 LEU HG H 1.811 0.006 1 700 72 72 LEU HD1 H 0.656 0.006 2 701 72 72 LEU HD2 H 0.781 0.006 2 702 72 72 LEU CA C 54.664 0.166 1 703 72 72 LEU CB C 38.833 0.166 1 704 72 72 LEU CG C 24.165 0.166 1 705 72 72 LEU CD1 C 20.041 0.166 2 706 72 72 LEU CD2 C 23.495 0.166 2 707 72 72 LEU N N 116.557 0.106 1 708 73 73 GLU H H 7.369 0.006 1 709 73 73 GLU HA H 4.090 0.006 1 710 73 73 GLU HB2 H 2.085 0.006 2 711 73 73 GLU HB3 H 2.085 0.006 2 712 73 73 GLU HG2 H 2.240 0.006 2 713 73 73 GLU HG3 H 2.581 0.006 2 714 73 73 GLU CA C 55.462 0.166 1 715 73 73 GLU CB C 26.806 0.166 1 716 73 73 GLU CG C 33.996 0.166 1 717 73 73 GLU N N 117.807 0.106 1 718 74 74 LYS H H 7.805 0.006 1 719 74 74 LYS HA H 4.192 0.006 1 720 74 74 LYS HB2 H 1.744 0.006 2 721 74 74 LYS HB3 H 1.859 0.006 2 722 74 74 LYS HG2 H 1.007 0.006 2 723 74 74 LYS HG3 H 1.312 0.006 2 724 74 74 LYS HD2 H 1.142 0.006 2 725 74 74 LYS HD3 H 1.142 0.006 2 726 74 74 LYS HE2 H 2.601 0.006 2 727 74 74 LYS HE3 H 2.601 0.006 2 728 74 74 LYS CA C 51.741 0.166 1 729 74 74 LYS CB C 28.464 0.166 1 730 74 74 LYS CG C 21.902 0.166 1 731 74 74 LYS CD C 24.866 0.166 1 732 74 74 LYS CE C 39.743 0.166 1 733 74 74 LYS N N 116.715 0.106 1 734 75 75 HIS H H 7.184 0.006 1 735 75 75 HIS HA H 4.328 0.006 1 736 75 75 HIS HB2 H 3.114 0.006 2 737 75 75 HIS HB3 H 3.019 0.006 2 738 75 75 HIS HD2 H 6.896 0.006 1 739 75 75 HIS CA C 55.811 0.166 1 740 75 75 HIS CB C 29.583 0.166 1 741 75 75 HIS CD2 C 112.793 0.166 1 742 75 75 HIS N N 117.177 0.106 1 743 76 76 ARG H H 9.042 0.006 1 744 76 76 ARG HA H 4.306 0.006 1 745 76 76 ARG HB2 H 1.741 0.006 2 746 76 76 ARG HB3 H 1.741 0.006 2 747 76 76 ARG CA C 55.719 0.166 1 748 76 76 ARG CB C 33.288 0.166 1 749 76 76 ARG N N 121.753 0.106 1 750 77 77 MET H H 7.835 0.006 1 751 77 77 MET HA H 4.598 0.006 1 752 77 77 MET HB2 H 2.521 0.006 2 753 77 77 MET HB3 H 2.377 0.006 2 754 77 77 MET HG2 H 2.157 0.006 2 755 77 77 MET HG3 H 2.157 0.006 2 756 77 77 MET HE H 2.045 0.006 1 757 77 77 MET CA C 52.590 0.166 1 758 77 77 MET CB C 31.234 0.166 1 759 77 77 MET CE C 15.207 0.166 1 760 77 77 MET N N 117.206 0.106 1 761 78 78 TYR H H 8.359 0.006 1 762 78 78 TYR HA H 4.602 0.006 1 763 78 78 TYR HB2 H 2.741 0.006 2 764 78 78 TYR HB3 H 2.671 0.006 2 765 78 78 TYR HD1 H 6.749 0.006 3 766 78 78 TYR HD2 H 6.749 0.006 3 767 78 78 TYR HE1 H 6.601 0.006 3 768 78 78 TYR HE2 H 6.601 0.006 3 769 78 78 TYR CA C 56.028 0.166 1 770 78 78 TYR CB C 37.334 0.166 1 771 78 78 TYR CD1 C 127.970 0.166 3 772 78 78 TYR CD2 C 127.966 0.166 3 773 78 78 TYR CE1 C 113.250 0.166 3 774 78 78 TYR CE2 C 113.253 0.166 3 775 78 78 TYR N N 117.960 0.106 1 776 79 79 MET H H 8.642 0.006 1 777 79 79 MET HA H 4.325 0.006 1 778 79 79 MET HB2 H 1.570 0.006 2 779 79 79 MET HB3 H 1.213 0.006 2 780 79 79 MET HG2 H 1.968 0.006 2 781 79 79 MET HG3 H 2.158 0.006 2 782 79 79 MET HE H 1.542 0.006 1 783 79 79 MET CA C 52.338 0.166 1 784 79 79 MET CB C 31.907 0.166 1 785 79 79 MET CG C 29.238 0.166 1 786 79 79 MET CE C 14.307 0.166 1 787 79 79 MET N N 124.673 0.106 1 788 80 80 GLY H H 8.709 0.006 1 789 80 80 GLY HA2 H 3.534 0.006 2 790 80 80 GLY HA3 H 3.858 0.006 2 791 80 80 GLY CA C 44.426 0.166 1 792 80 80 GLY N N 115.191 0.106 1 793 81 81 GLN H H 8.598 0.006 1 794 81 81 GLN HA H 4.147 0.006 1 795 81 81 GLN HB2 H 2.209 0.006 2 796 81 81 GLN HB3 H 1.888 0.006 2 797 81 81 GLN HG2 H 2.243 0.006 2 798 81 81 GLN HG3 H 2.243 0.006 2 799 81 81 GLN HE21 H 7.459 0.006 2 800 81 81 GLN HE22 H 6.759 0.006 2 801 81 81 GLN CA C 53.557 0.166 1 802 81 81 GLN CB C 26.736 0.166 1 803 81 81 GLN CG C 31.902 0.166 1 804 81 81 GLN N N 121.981 0.106 1 805 81 81 GLN NE2 N 112.312 0.106 1 806 82 82 ARG H H 7.660 0.006 1 807 82 82 ARG HA H 4.500 0.006 1 808 82 82 ARG HB2 H 1.888 0.006 2 809 82 82 ARG HB3 H 1.714 0.006 2 810 82 82 ARG HG2 H 1.521 0.006 2 811 82 82 ARG HG3 H 1.417 0.006 2 812 82 82 ARG HD2 H 3.036 0.006 2 813 82 82 ARG HD3 H 3.036 0.006 2 814 82 82 ARG CA C 51.593 0.166 1 815 82 82 ARG CB C 29.507 0.166 1 816 82 82 ARG CG C 24.137 0.166 1 817 82 82 ARG CD C 40.226 0.166 1 818 82 82 ARG N N 118.652 0.106 1 819 84 84 VAL H H 8.222 0.006 1 820 84 84 VAL HA H 4.318 0.006 1 821 84 84 VAL HB H 1.773 0.006 1 822 84 84 VAL HG1 H 0.350 0.006 2 823 84 84 VAL HG2 H 0.564 0.006 2 824 84 84 VAL CA C 58.647 0.166 1 825 84 84 VAL CB C 31.015 0.166 1 826 84 84 VAL CG1 C 19.598 0.166 2 827 84 84 VAL CG2 C 18.564 0.166 2 828 84 84 VAL N N 125.216 0.106 1 829 86 86 VAL HA H 4.807 0.006 1 830 86 86 VAL HB H 1.727 0.006 1 831 86 86 VAL HG1 H 0.804 0.006 2 832 86 86 VAL HG2 H 1.012 0.006 2 833 86 86 VAL CA C 58.928 0.166 1 834 86 86 VAL CB C 33.201 0.166 1 835 86 86 VAL CG1 C 20.046 0.166 2 836 86 86 VAL CG2 C 18.852 0.166 2 837 86 86 VAL N N 120.000 0.106 1 838 87 87 TYR H H 8.731 0.006 1 839 87 87 TYR HA H 4.624 0.006 1 840 87 87 TYR HB2 H 2.393 0.006 2 841 87 87 TYR HB3 H 3.065 0.006 2 842 87 87 TYR HD1 H 6.833 0.006 3 843 87 87 TYR HD2 H 6.833 0.006 3 844 87 87 TYR HE1 H 6.609 0.006 3 845 87 87 TYR HE2 H 6.609 0.006 3 846 87 87 TYR CA C 53.444 0.166 1 847 87 87 TYR CB C 40.105 0.166 1 848 87 87 TYR CD1 C 128.566 0.166 3 849 87 87 TYR CD2 C 128.570 0.166 3 850 87 87 TYR CE1 C 113.280 0.166 3 851 87 87 TYR CE2 C 113.280 0.166 3 852 87 87 TYR N N 120.377 0.106 1 853 88 88 GLU H H 8.873 0.006 1 854 88 88 GLU HA H 4.350 0.006 1 855 88 88 GLU HB2 H 1.964 0.006 2 856 88 88 GLU HB3 H 1.876 0.006 2 857 88 88 GLU CA C 53.640 0.166 1 858 88 88 GLU CB C 28.430 0.166 1 859 88 88 GLU N N 122.304 0.106 1 860 89 89 ILE H H 7.983 0.006 1 861 89 89 ILE HA H 4.258 0.006 1 862 89 89 ILE HB H 1.773 0.006 1 863 89 89 ILE HG12 H 1.110 0.006 2 864 89 89 ILE HG13 H 1.077 0.006 2 865 89 89 ILE HG2 H 0.750 0.006 1 866 89 89 ILE HD1 H 0.575 0.006 1 867 89 89 ILE CA C 55.831 0.166 1 868 89 89 ILE CB C 34.985 0.166 1 869 89 89 ILE CG1 C 24.387 0.166 1 870 89 89 ILE CG2 C 15.056 0.166 1 871 89 89 ILE CD1 C 9.035 0.166 1 872 89 89 ILE N N 125.082 0.106 1 873 90 90 ASN H H 8.890 0.006 1 874 90 90 ASN HA H 4.591 0.006 1 875 90 90 ASN HB2 H 2.745 0.006 2 876 90 90 ASN HB3 H 2.792 0.006 2 877 90 90 ASN HD21 H 7.637 0.006 2 878 90 90 ASN HD22 H 6.877 0.006 2 879 90 90 ASN CA C 50.615 0.166 1 880 90 90 ASN CB C 36.638 0.166 1 881 90 90 ASN N N 126.142 0.106 1 882 90 90 ASN ND2 N 113.010 0.106 1 883 91 91 ASN H H 8.867 0.006 1 884 91 91 ASN HA H 4.296 0.006 1 885 91 91 ASN HB2 H 2.754 0.006 2 886 91 91 ASN HB3 H 2.673 0.006 2 887 91 91 ASN HD21 H 6.906 0.006 2 888 91 91 ASN HD22 H 7.627 0.006 2 889 91 91 ASN CA C 53.950 0.166 1 890 91 91 ASN CB C 36.305 0.166 1 891 91 91 ASN N N 121.333 0.106 1 892 91 91 ASN ND2 N 112.961 0.106 1 893 92 92 GLU H H 8.869 0.006 1 894 92 92 GLU HA H 4.092 0.006 1 895 92 92 GLU HB2 H 1.879 0.006 2 896 92 92 GLU HB3 H 1.951 0.006 2 897 92 92 GLU HG2 H 2.219 0.006 2 898 92 92 GLU HG3 H 2.166 0.006 2 899 92 92 GLU CA C 55.551 0.166 1 900 92 92 GLU CB C 26.767 0.166 1 901 92 92 GLU CG C 33.883 0.166 1 902 92 92 GLU N N 117.848 0.106 1 903 93 93 ASP H H 7.965 0.006 1 904 93 93 ASP HA H 4.652 0.006 1 905 93 93 ASP HB2 H 2.678 0.006 2 906 93 93 ASP HB3 H 2.598 0.006 2 907 93 93 ASP CA C 52.137 0.166 1 908 93 93 ASP CB C 39.522 0.166 1 909 93 93 ASP N N 118.819 0.106 1 910 94 94 VAL H H 7.406 0.006 1 911 94 94 VAL HA H 3.274 0.006 1 912 94 94 VAL HB H 1.968 0.006 1 913 94 94 VAL HG1 H 0.753 0.006 1 914 94 94 VAL HG2 H 0.753 0.006 1 915 94 94 VAL CA C 64.179 0.166 1 916 94 94 VAL CB C 29.477 0.166 1 917 94 94 VAL CG1 C 18.867 0.166 2 918 94 94 VAL CG2 C 15.071 0.166 2 919 94 94 VAL N N 120.480 0.106 1 920 95 95 ASP H H 8.342 0.006 1 921 95 95 ASP HA H 4.155 0.006 1 922 95 95 ASP HB2 H 2.574 0.006 2 923 95 95 ASP HB3 H 2.482 0.006 2 924 95 95 ASP CA C 55.216 0.166 1 925 95 95 ASP CB C 38.627 0.166 1 926 95 95 ASP N N 119.806 0.106 1 927 96 96 ALA H H 8.162 0.006 1 928 96 96 ALA HA H 3.926 0.006 1 929 96 96 ALA HB H 1.342 0.006 1 930 96 96 ALA CA C 52.140 0.166 1 931 96 96 ALA CB C 15.676 0.166 1 932 96 96 ALA N N 119.946 0.106 1 933 97 97 LEU H H 7.679 0.006 1 934 97 97 LEU HA H 3.985 0.006 1 935 97 97 LEU HB2 H 1.307 0.006 2 936 97 97 LEU HB3 H 1.647 0.006 2 937 97 97 LEU HG H 1.575 0.006 1 938 97 97 LEU HD1 H 0.726 0.006 2 939 97 97 LEU HD2 H 0.710 0.006 2 940 97 97 LEU CA C 54.831 0.166 1 941 97 97 LEU CB C 39.438 0.166 1 942 97 97 LEU CG C 24.399 0.166 1 943 97 97 LEU CD1 C 22.864 0.166 2 944 97 97 LEU CD2 C 21.374 0.166 2 945 97 97 LEU N N 119.391 0.106 1 946 98 98 MET H H 8.504 0.006 1 947 98 98 MET HA H 4.128 0.006 1 948 98 98 MET HB2 H 2.082 0.006 2 949 98 98 MET HB3 H 1.860 0.006 2 950 98 98 MET HG2 H 2.532 0.006 2 951 98 98 MET HG3 H 2.437 0.006 2 952 98 98 MET HE H 1.737 0.006 1 953 98 98 MET CA C 54.606 0.166 1 954 98 98 MET CB C 27.902 0.166 1 955 98 98 MET CG C 29.861 0.166 1 956 98 98 MET CE C 13.700 0.166 1 957 98 98 MET N N 118.055 0.106 1 958 99 99 LYS H H 7.986 0.006 1 959 99 99 LYS HA H 3.971 0.006 1 960 99 99 LYS HB2 H 1.760 0.006 2 961 99 99 LYS HB3 H 1.760 0.006 2 962 99 99 LYS HG2 H 1.469 0.006 2 963 99 99 LYS HG3 H 1.337 0.006 2 964 99 99 LYS HD2 H 1.523 0.006 2 965 99 99 LYS HD3 H 1.606 0.006 2 966 99 99 LYS HE2 H 2.851 0.006 2 967 99 99 LYS HE3 H 2.851 0.006 2 968 99 99 LYS CA C 56.301 0.166 1 969 99 99 LYS CB C 29.692 0.166 1 970 99 99 LYS CG C 23.267 0.166 1 971 99 99 LYS CD C 26.446 0.166 1 972 99 99 LYS CE C 39.657 0.166 1 973 99 99 LYS N N 119.351 0.106 1 974 100 100 SER H H 7.711 0.006 1 975 100 100 SER HA H 4.268 0.006 1 976 100 100 SER HB2 H 3.924 0.006 2 977 100 100 SER HB3 H 3.924 0.006 2 978 100 100 SER CA C 57.764 0.166 1 979 100 100 SER CB C 60.753 0.166 1 980 100 100 SER N N 114.964 0.106 1 981 101 101 LEU H H 7.405 0.006 1 982 101 101 LEU HA H 4.160 0.006 1 983 101 101 LEU HB2 H 1.657 0.006 2 984 101 101 LEU HB3 H 1.300 0.006 2 985 101 101 LEU HG H 1.705 0.006 1 986 101 101 LEU HD1 H 0.470 0.006 2 987 101 101 LEU HD2 H 0.602 0.006 2 988 101 101 LEU CA C 52.893 0.166 1 989 101 101 LEU CB C 39.541 0.166 1 990 101 101 LEU CG C 23.495 0.166 1 991 101 101 LEU CD1 C 22.687 0.166 2 992 101 101 LEU CD2 C 20.186 0.166 2 993 101 101 LEU N N 120.679 0.106 1 994 102 102 GLN H H 7.588 0.006 1 995 102 102 GLN HA H 4.195 0.006 1 996 102 102 GLN HB2 H 2.062 0.006 2 997 102 102 GLN HB3 H 1.975 0.006 2 998 102 102 GLN HG2 H 2.291 0.006 2 999 102 102 GLN HG3 H 2.351 0.006 2 1000 102 102 GLN HE21 H 7.403 0.006 2 1001 102 102 GLN HE22 H 6.799 0.006 2 1002 102 102 GLN CA C 53.360 0.166 1 1003 102 102 GLN CB C 26.480 0.166 1 1004 102 102 GLN CG C 31.394 0.166 1 1005 102 102 GLN N N 117.646 0.106 1 1006 102 102 GLN NE2 N 111.860 0.106 1 1007 103 103 VAL H H 7.839 0.006 1 1008 103 103 VAL HA H 4.015 0.006 1 1009 103 103 VAL HB H 1.993 0.006 1 1010 103 103 VAL HG1 H 0.875 0.006 2 1011 103 103 VAL HG2 H 0.838 0.006 2 1012 103 103 VAL CA C 59.755 0.166 1 1013 103 103 VAL CB C 30.579 0.166 1 1014 103 103 VAL CG1 C 18.398 0.166 2 1015 103 103 VAL CG2 C 18.701 0.166 2 1016 103 103 VAL N N 120.269 0.106 1 1017 104 104 LYS H H 8.364 0.006 1 1018 104 104 LYS HA H 4.343 0.006 1 1019 104 104 LYS HB2 H 1.785 0.006 2 1020 104 104 LYS HB3 H 1.680 0.006 2 1021 104 104 LYS HG3 H 1.362 0.006 2 1022 104 104 LYS HD2 H 1.618 0.006 2 1023 104 104 LYS HD3 H 1.618 0.006 2 1024 104 104 LYS HE2 H 2.930 0.006 2 1025 104 104 LYS HE3 H 2.905 0.006 2 1026 104 104 LYS CA C 53.348 0.166 1 1027 104 104 LYS CB C 30.634 0.166 1 1028 104 104 LYS CG C 22.169 0.166 1 1029 104 104 LYS CD C 26.569 0.166 1 1030 104 104 LYS CE C 39.686 0.166 1 1031 104 104 LYS N N 125.201 0.106 1 1032 105 105 SER H H 8.354 0.006 1 1033 105 105 SER HA H 4.401 0.006 1 1034 105 105 SER HB2 H 3.795 0.006 2 1035 105 105 SER HB3 H 3.777 0.006 2 1036 105 105 SER CA C 55.611 0.166 1 1037 105 105 SER CB C 61.286 0.166 1 1038 105 105 SER N N 117.664 0.106 1 stop_ save_