data_15942 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignments for rrm2 domain of PABP1 ; _BMRB_accession_number 15942 _BMRB_flat_file_name bmr15942.str _Entry_type original _Submission_date 2008-09-05 _Accession_date 2008-09-05 _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 Barsukov Igor . . 2 Parnham Stuart . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 570 "13C chemical shifts" 325 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-19 original author . stop_ _Original_release_date 2012-07-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of RRM2 domain of PABP1' _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 Barsukov Igor . . 2 Parnham Stuart . . 3 Norman Jim . . 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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RRM2 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RRM2 $PABP1 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_PABP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PABP1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GADPSLRKSGVGNIFIKNLD KSIDNKALYDTFSAFGNILS CKVVCDENGSKGYGFVHFET QEAAERAIEKMNGMLLNDRK VFVGRFKSRKEREAE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 88 GLY 2 89 ALA 3 90 ASP 4 91 PRO 5 92 SER 6 93 LEU 7 94 ARG 8 95 LYS 9 96 SER 10 97 GLY 11 98 VAL 12 99 GLY 13 100 ASN 14 101 ILE 15 102 PHE 16 103 ILE 17 104 LYS 18 105 ASN 19 106 LEU 20 107 ASP 21 108 LYS 22 109 SER 23 110 ILE 24 111 ASP 25 112 ASN 26 113 LYS 27 114 ALA 28 115 LEU 29 116 TYR 30 117 ASP 31 118 THR 32 119 PHE 33 120 SER 34 121 ALA 35 122 PHE 36 123 GLY 37 124 ASN 38 125 ILE 39 126 LEU 40 127 SER 41 128 CYS 42 129 LYS 43 130 VAL 44 131 VAL 45 132 CYS 46 133 ASP 47 134 GLU 48 135 ASN 49 136 GLY 50 137 SER 51 138 LYS 52 139 GLY 53 140 TYR 54 141 GLY 55 142 PHE 56 143 VAL 57 144 HIS 58 145 PHE 59 146 GLU 60 147 THR 61 148 GLN 62 149 GLU 63 150 ALA 64 151 ALA 65 152 GLU 66 153 ARG 67 154 ALA 68 155 ILE 69 156 GLU 70 157 LYS 71 158 MET 72 159 ASN 73 160 GLY 74 161 MET 75 162 LEU 76 163 LEU 77 164 ASN 78 165 ASP 79 166 ARG 80 167 LYS 81 168 VAL 82 169 PHE 83 170 VAL 84 171 GLY 85 172 ARG 86 173 PHE 87 174 LYS 88 175 SER 89 176 ARG 90 177 LYS 91 178 GLU 92 179 ARG 93 180 GLU 94 181 ALA 95 182 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2K8G "Solution Structure Of Rrm2 Domain Of Pabp1" 100.00 95 100.00 100.00 2.10e-61 PDB 4F25 "Crystal Structure Of The Second Rrm Domain Of Human Pabpc1 At Ph 6.0" 90.53 115 98.84 98.84 3.10e-53 PDB 4F26 "Crystal Structure Of The Second Rrm Domain Of Human Pabpc1 A Ph 9.0" 90.53 115 98.84 98.84 3.10e-53 GB KFP47809 "Polyadenylate-binding protein 1, partial [Cathartes aura]" 97.89 141 100.00 100.00 1.33e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PABP1 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 $PABP1 'recombinant technology' . Escherichia coli . petM-11 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 $PABP1 1 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 20 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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' 0.04 . M pH 6.1 . pH pressure 1 . atm temperature 303 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-15N TOCSY' 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 RRM2 _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 89 2 ALA HA H 4.406 0.000 1 2 89 2 ALA HB H 1.967 0.000 1 3 90 3 ASP H H 8.188 0.004 1 4 90 3 ASP HA H 4.787 0.002 1 5 90 3 ASP HB2 H 2.587 0.002 1 6 90 3 ASP HB3 H 2.712 0.004 1 7 90 3 ASP CA C 52.301 0.031 1 8 90 3 ASP CB C 41.480 0.035 1 9 90 3 ASP N N 123.858 0.017 1 10 91 4 PRO HA H 4.323 0.001 1 11 91 4 PRO HB2 H 1.935 0.000 1 12 91 4 PRO HB3 H 2.268 0.000 1 13 91 4 PRO HD2 H 3.880 0.001 1 14 91 4 PRO HD3 H 3.792 0.001 1 15 91 4 PRO HG2 H 1.981 0.006 1 16 91 4 PRO HG3 H 1.981 0.006 1 17 91 4 PRO CA C 64.134 0.000 1 18 91 4 PRO CB C 32.112 0.006 1 19 91 4 PRO CD C 51.003 0.003 1 20 91 4 PRO CG C 27.174 0.000 1 21 92 5 SER H H 8.471 0.005 1 22 92 5 SER HA H 4.251 0.003 1 23 92 5 SER HB2 H 3.840 0.006 1 24 92 5 SER HB3 H 3.840 0.006 1 25 92 5 SER CA C 59.754 0.012 1 26 92 5 SER CB C 63.614 0.053 1 27 92 5 SER N N 115.114 0.003 1 28 93 6 LEU H H 7.765 0.002 1 29 93 6 LEU HA H 4.250 0.003 1 30 93 6 LEU HB2 H 1.547 0.006 1 31 93 6 LEU HB3 H 1.635 0.001 1 32 93 6 LEU HD1 H 0.885 0.003 1 33 93 6 LEU HD2 H 0.787 0.003 1 34 93 6 LEU HG H 1.546 0.006 1 35 93 6 LEU CA C 55.444 0.016 1 36 93 6 LEU CB C 42.099 0.050 1 37 93 6 LEU CD1 C 25.127 0.074 1 38 93 6 LEU CD2 C 23.282 0.075 1 39 93 6 LEU CG C 27.072 0.119 1 40 93 6 LEU N N 122.679 0.007 1 41 94 7 ARG H H 7.867 0.012 1 42 94 7 ARG HA H 4.195 0.006 1 43 94 7 ARG HB2 H 1.706 0.003 1 44 94 7 ARG HB3 H 1.792 0.004 1 45 94 7 ARG HD2 H 3.112 0.006 1 46 94 7 ARG HD3 H 3.112 0.006 1 47 94 7 ARG HG2 H 1.536 0.006 1 48 94 7 ARG HG3 H 1.536 0.006 1 49 94 7 ARG CA C 56.409 0.072 1 50 94 7 ARG CB C 30.662 0.021 1 51 94 7 ARG CD C 43.342 0.009 1 52 94 7 ARG CG C 27.119 0.007 1 53 94 7 ARG N N 120.492 0.027 1 54 95 8 LYS H H 8.125 0.008 1 55 95 8 LYS HA H 4.286 0.004 1 56 95 8 LYS HB2 H 1.698 0.005 1 57 95 8 LYS HB3 H 1.801 0.006 1 58 95 8 LYS HD2 H 1.610 0.008 1 59 95 8 LYS HD3 H 1.610 0.008 1 60 95 8 LYS HE2 H 2.916 0.005 1 61 95 8 LYS HE3 H 2.916 0.005 1 62 95 8 LYS HG2 H 1.340 0.006 1 63 95 8 LYS HG3 H 1.404 0.009 1 64 95 8 LYS CA C 56.389 0.066 1 65 95 8 LYS CB C 33.033 0.029 1 66 95 8 LYS CD C 29.001 0.057 1 67 95 8 LYS CE C 42.129 0.026 1 68 95 8 LYS CG C 24.799 0.034 1 69 95 8 LYS N N 121.723 0.006 1 70 96 9 SER H H 8.223 0.005 1 71 96 9 SER HA H 4.416 0.002 1 72 96 9 SER HB2 H 3.844 0.009 1 73 96 9 SER HB3 H 3.880 0.001 1 74 96 9 SER CA C 58.570 0.021 1 75 96 9 SER CB C 63.958 0.018 1 76 96 9 SER N N 116.350 0.005 1 77 97 10 GLY H H 8.424 0.002 1 78 97 10 GLY HA2 H 4.003 0.013 1 79 97 10 GLY HA3 H 3.962 0.010 1 80 97 10 GLY CA C 45.591 0.052 1 81 97 10 GLY N N 110.802 0.000 1 82 98 11 VAL H H 7.782 0.010 1 83 98 11 VAL HA H 4.157 0.002 1 84 98 11 VAL HB H 2.163 0.003 1 85 98 11 VAL HG1 H 0.944 0.008 1 86 98 11 VAL HG2 H 0.966 0.008 1 87 98 11 VAL CA C 62.966 0.010 1 88 98 11 VAL CB C 32.633 0.023 1 89 98 11 VAL CG1 C 20.059 0.007 1 90 98 11 VAL CG2 C 21.439 0.011 1 91 98 11 VAL N N 117.409 0.006 1 92 99 12 GLY H H 8.535 0.007 1 93 99 12 GLY HA2 H 4.028 0.010 1 94 99 12 GLY HA3 H 3.968 0.008 1 95 99 12 GLY CA C 45.531 0.048 1 96 99 12 GLY N N 109.873 0.064 1 97 100 13 ASN H H 7.935 0.006 1 98 100 13 ASN HA H 5.389 0.004 1 99 100 13 ASN HB2 H 2.459 0.007 1 100 100 13 ASN HB3 H 2.612 0.004 1 101 100 13 ASN HD21 H 6.965 0.011 1 102 100 13 ASN HD22 H 6.207 0.012 1 103 100 13 ASN CA C 53.509 0.033 1 104 100 13 ASN CB C 39.591 0.020 1 105 100 13 ASN N N 120.475 0.009 1 106 100 13 ASN ND2 N 110.502 0.012 1 107 101 14 ILE H H 9.148 0.005 1 108 101 14 ILE HA H 5.207 0.005 1 109 101 14 ILE HB H 1.863 0.003 1 110 101 14 ILE HD1 H 0.465 0.003 1 111 101 14 ILE HG12 H 1.189 0.006 1 112 101 14 ILE HG13 H 1.234 0.006 1 113 101 14 ILE HG2 H 0.875 0.004 1 114 101 14 ILE CA C 59.546 0.014 1 115 101 14 ILE CB C 41.363 0.025 1 116 101 14 ILE CD1 C 15.007 0.010 1 117 101 14 ILE CG1 C 26.507 0.036 1 118 101 14 ILE CG2 C 19.039 0.019 1 119 101 14 ILE N N 118.231 0.028 1 120 102 15 PHE H H 8.859 0.003 1 121 102 15 PHE HA H 5.338 0.005 1 122 102 15 PHE HB2 H 2.941 0.007 1 123 102 15 PHE HB3 H 2.748 0.002 1 124 102 15 PHE HD1 H 6.876 0.005 3 125 102 15 PHE HD2 H 6.876 0.005 3 126 102 15 PHE HE1 H 6.951 0.008 3 127 102 15 PHE HE2 H 6.951 0.008 3 128 102 15 PHE HZ H 6.964 0.007 1 129 102 15 PHE CA C 54.949 0.025 1 130 102 15 PHE CB C 42.929 0.020 1 131 102 15 PHE CD1 C 132.116 0.071 3 132 102 15 PHE CD2 C 132.116 0.071 3 133 102 15 PHE CE1 C 130.937 0.119 3 134 102 15 PHE CE2 C 130.937 0.119 3 135 102 15 PHE CZ C 129.722 0.046 1 136 102 15 PHE N N 121.859 0.013 1 137 103 16 ILE H H 8.362 0.006 1 138 103 16 ILE HA H 5.164 0.006 1 139 103 16 ILE HB H 1.232 0.008 1 140 103 16 ILE HD1 H 0.308 0.003 1 141 103 16 ILE HG12 H 1.252 0.006 1 142 103 16 ILE HG13 H 0.775 0.007 1 143 103 16 ILE HG2 H 0.768 0.004 1 144 103 16 ILE CA C 59.331 0.027 1 145 103 16 ILE CB C 41.665 0.028 1 146 103 16 ILE CD1 C 16.692 0.017 1 147 103 16 ILE CG1 C 29.314 0.024 1 148 103 16 ILE CG2 C 19.611 0.022 1 149 103 16 ILE N N 123.101 0.008 1 150 104 17 LYS H H 9.187 0.005 1 151 104 17 LYS HA H 4.931 0.002 1 152 104 17 LYS HB2 H 1.765 0.006 1 153 104 17 LYS HB3 H 1.895 0.005 1 154 104 17 LYS HD2 H 1.530 0.004 1 155 104 17 LYS HD3 H 1.530 0.004 1 156 104 17 LYS HE2 H 2.554 0.004 1 157 104 17 LYS HE3 H 2.554 0.005 1 158 104 17 LYS HG2 H 1.360 0.011 1 159 104 17 LYS HG3 H 1.304 0.011 1 160 104 17 LYS CA C 54.876 0.010 1 161 104 17 LYS CB C 36.517 0.028 1 162 104 17 LYS CD C 29.637 0.026 1 163 104 17 LYS CE C 41.720 0.018 1 164 104 17 LYS CG C 25.528 0.060 1 165 104 17 LYS N N 123.509 0.013 1 166 105 18 ASN H H 8.444 0.004 1 167 105 18 ASN HA H 4.443 0.004 1 168 105 18 ASN HB2 H 2.786 0.003 1 169 105 18 ASN HB3 H 3.736 0.004 1 170 105 18 ASN HD21 H 8.127 0.004 1 171 105 18 ASN HD22 H 6.960 0.009 1 172 105 18 ASN CA C 54.003 0.021 1 173 105 18 ASN CB C 37.925 0.027 1 174 105 18 ASN N N 117.119 0.030 1 175 105 18 ASN ND2 N 112.333 0.013 1 176 106 19 LEU H H 7.867 0.001 1 177 106 19 LEU HA H 4.074 0.004 1 178 106 19 LEU HB2 H 1.105 0.004 1 179 106 19 LEU HB3 H 1.260 0.005 1 180 106 19 LEU HD1 H 0.560 0.008 1 181 106 19 LEU HD2 H 0.690 0.007 1 182 106 19 LEU HG H 1.356 0.005 1 183 106 19 LEU CA C 53.750 0.019 1 184 106 19 LEU CB C 43.733 0.020 1 185 106 19 LEU CD1 C 25.662 0.100 1 186 106 19 LEU CD2 C 24.158 0.057 1 187 106 19 LEU CG C 26.575 0.040 1 188 106 19 LEU N N 115.882 0.013 1 189 107 20 ASP H H 8.646 0.004 1 190 107 20 ASP HA H 4.329 0.007 1 191 107 20 ASP HB2 H 2.776 0.005 1 192 107 20 ASP HB3 H 2.396 0.004 1 193 107 20 ASP CA C 54.879 0.034 1 194 107 20 ASP CB C 43.684 0.020 1 195 107 20 ASP N N 123.582 0.012 1 196 108 21 LYS H H 8.671 0.006 1 197 108 21 LYS HA H 3.936 0.005 1 198 108 21 LYS HB2 H 1.908 0.005 1 199 108 21 LYS HB3 H 1.845 0.014 1 200 108 21 LYS HD2 H 1.690 0.007 1 201 108 21 LYS HD3 H 1.690 0.007 1 202 108 21 LYS HE2 H 2.995 0.005 1 203 108 21 LYS HE3 H 2.995 0.005 1 204 108 21 LYS HG2 H 1.493 0.005 1 205 108 21 LYS HG3 H 1.402 0.006 1 206 108 21 LYS CA C 59.164 0.017 1 207 108 21 LYS CB C 32.077 0.085 1 208 108 21 LYS CD C 29.280 0.022 1 209 108 21 LYS CE C 42.249 0.045 1 210 108 21 LYS CG C 25.075 0.092 1 211 108 21 LYS N N 125.427 0.013 1 212 109 22 SER H H 8.449 0.010 1 213 109 22 SER HA H 4.252 0.003 1 214 109 22 SER HB2 H 3.837 0.011 1 215 109 22 SER HB3 H 3.902 0.007 1 216 109 22 SER CA C 59.738 0.017 1 217 109 22 SER CB C 63.683 0.035 1 218 109 22 SER N N 113.844 0.025 1 219 110 23 ILE H H 7.464 0.005 1 220 110 23 ILE HA H 3.794 0.006 1 221 110 23 ILE HB H 2.041 0.002 1 222 110 23 ILE HD1 H 0.716 0.004 1 223 110 23 ILE HG12 H 1.438 0.005 1 224 110 23 ILE HG13 H 1.256 0.004 1 225 110 23 ILE HG2 H 0.845 0.005 1 226 110 23 ILE CA C 61.676 0.025 1 227 110 23 ILE CB C 35.821 0.021 1 228 110 23 ILE CD1 C 11.799 0.015 1 229 110 23 ILE CG1 C 27.592 0.067 1 230 110 23 ILE CG2 C 17.215 0.008 1 231 110 23 ILE N N 123.926 0.010 1 232 111 24 ASP H H 7.622 0.004 1 233 111 24 ASP HA H 4.754 0.009 1 234 111 24 ASP HB2 H 2.713 0.006 1 235 111 24 ASP HB3 H 3.149 0.011 1 236 111 24 ASP CA C 51.441 0.026 1 237 111 24 ASP CB C 42.253 0.065 1 238 111 24 ASP N N 128.728 0.009 1 239 112 25 ASN H H 8.290 0.006 1 240 112 25 ASN HA H 4.149 0.004 1 241 112 25 ASN HB2 H 2.795 0.003 1 242 112 25 ASN HB3 H 2.796 0.004 1 243 112 25 ASN HD21 H 6.897 0.006 1 244 112 25 ASN HD22 H 7.480 0.003 1 245 112 25 ASN CA C 57.081 0.038 1 246 112 25 ASN CB C 37.779 0.022 1 247 112 25 ASN N N 117.121 0.013 1 248 112 25 ASN ND2 N 110.488 0.019 1 249 113 26 LYS H H 7.731 0.003 1 250 113 26 LYS HA H 4.024 0.004 1 251 113 26 LYS HB2 H 1.906 0.005 1 252 113 26 LYS HB3 H 1.824 0.006 1 253 113 26 LYS HD2 H 1.740 0.010 1 254 113 26 LYS HD3 H 1.596 0.007 1 255 113 26 LYS HE2 H 2.997 0.010 1 256 113 26 LYS HE3 H 2.997 0.010 1 257 113 26 LYS HG2 H 1.414 0.011 1 258 113 26 LYS HG3 H 1.410 0.010 1 259 113 26 LYS CA C 59.145 0.014 1 260 113 26 LYS CB C 31.950 0.049 1 261 113 26 LYS CD C 28.635 0.069 1 262 113 26 LYS CE C 42.280 0.015 1 263 113 26 LYS CG C 24.789 0.058 1 264 113 26 LYS N N 120.257 0.007 1 265 114 27 ALA H H 8.093 0.002 1 266 114 27 ALA HA H 4.308 0.009 1 267 114 27 ALA HB H 1.608 0.004 1 268 114 27 ALA CA C 54.907 0.020 1 269 114 27 ALA CB C 18.900 0.023 1 270 114 27 ALA N N 121.758 0.014 1 271 115 28 LEU H H 8.512 0.005 1 272 115 28 LEU HA H 3.968 0.004 1 273 115 28 LEU HB2 H 1.342 0.005 1 274 115 28 LEU HB3 H 1.792 0.005 1 275 115 28 LEU HD1 H 0.581 0.006 1 276 115 28 LEU HD2 H 0.729 0.006 1 277 115 28 LEU HG H 1.395 0.008 1 278 115 28 LEU CA C 58.471 0.048 1 279 115 28 LEU CB C 42.091 0.030 1 280 115 28 LEU CD1 C 25.916 0.062 1 281 115 28 LEU CD2 C 24.721 0.016 1 282 115 28 LEU CG C 26.402 0.092 1 283 115 28 LEU N N 121.093 0.035 1 284 116 29 TYR H H 8.287 0.007 1 285 116 29 TYR HA H 3.811 0.004 1 286 116 29 TYR HB2 H 3.104 0.009 1 287 116 29 TYR HB3 H 3.304 0.003 1 288 116 29 TYR HD1 H 7.104 0.003 3 289 116 29 TYR HD2 H 7.104 0.003 3 290 116 29 TYR HE1 H 6.794 0.007 3 291 116 29 TYR HE2 H 6.794 0.007 3 292 116 29 TYR CA C 62.211 0.036 1 293 116 29 TYR CB C 38.470 0.025 1 294 116 29 TYR CD1 C 133.413 0.036 3 295 116 29 TYR CD2 C 133.413 0.036 3 296 116 29 TYR CE1 C 118.403 0.093 3 297 116 29 TYR CE2 C 118.403 0.093 3 298 116 29 TYR N N 121.430 0.011 1 299 117 30 ASP H H 8.990 0.003 1 300 117 30 ASP HA H 4.304 0.004 1 301 117 30 ASP HB2 H 2.684 0.003 1 302 117 30 ASP HB3 H 2.791 0.004 1 303 117 30 ASP CA C 57.557 0.015 1 304 117 30 ASP CB C 40.120 0.039 1 305 117 30 ASP N N 120.322 0.008 1 306 118 31 THR H H 7.916 0.001 1 307 118 31 THR HA H 3.850 0.003 1 308 118 31 THR HB H 4.248 0.003 1 309 118 31 THR HG2 H 0.732 0.006 1 310 118 31 THR CA C 66.514 0.021 1 311 118 31 THR CB C 69.024 0.015 1 312 118 31 THR CG2 C 21.301 0.014 1 313 118 31 THR N N 115.635 0.027 1 314 119 32 PHE H H 8.038 0.008 1 315 119 32 PHE HA H 4.634 0.006 1 316 119 32 PHE HB2 H 2.791 0.004 1 317 119 32 PHE HB3 H 3.450 0.005 1 318 119 32 PHE HD1 H 7.609 0.005 3 319 119 32 PHE HD2 H 7.609 0.005 3 320 119 32 PHE HE1 H 6.945 0.007 3 321 119 32 PHE HE2 H 6.945 0.007 3 322 119 32 PHE HZ H 6.899 0.011 1 323 119 32 PHE CA C 61.432 0.044 1 324 119 32 PHE CB C 39.633 0.023 1 325 119 32 PHE CD1 C 131.757 0.052 3 326 119 32 PHE CD2 C 131.757 0.052 3 327 119 32 PHE CE1 C 130.915 0.101 3 328 119 32 PHE CE2 C 130.915 0.101 3 329 119 32 PHE CZ C 128.558 0.027 1 330 119 32 PHE N N 116.279 0.007 1 331 120 33 SER H H 8.520 0.002 1 332 120 33 SER HA H 4.205 0.004 1 333 120 33 SER HB2 H 3.468 0.006 1 334 120 33 SER HB3 H 3.813 0.002 1 335 120 33 SER CA C 61.254 0.025 1 336 120 33 SER CB C 62.322 0.049 1 337 120 33 SER N N 117.966 0.013 1 338 121 34 ALA H H 7.074 0.007 1 339 121 34 ALA HA H 3.890 0.004 1 340 121 34 ALA HB H 0.709 0.002 1 341 121 34 ALA CA C 53.572 0.013 1 342 121 34 ALA CB C 18.404 0.010 1 343 121 34 ALA N N 121.426 0.007 1 344 122 35 PHE H H 7.400 0.010 1 345 122 35 PHE HA H 4.323 0.003 1 346 122 35 PHE HB2 H 2.839 0.007 1 347 122 35 PHE HB3 H 3.178 0.005 1 348 122 35 PHE HD1 H 7.415 0.004 3 349 122 35 PHE HD2 H 7.415 0.004 3 350 122 35 PHE HE1 H 7.033 0.011 3 351 122 35 PHE HE2 H 7.033 0.011 3 352 122 35 PHE HZ H 7.073 0.010 1 353 122 35 PHE CA C 59.150 0.018 1 354 122 35 PHE CB C 39.202 0.021 1 355 122 35 PHE CD1 C 131.378 0.040 3 356 122 35 PHE CD2 C 131.378 0.040 3 357 122 35 PHE CE1 C 131.363 0.063 3 358 122 35 PHE CE2 C 131.363 0.063 3 359 122 35 PHE CZ C 129.543 0.065 1 360 122 35 PHE N N 112.984 0.011 1 361 123 36 GLY H H 7.291 0.003 1 362 123 36 GLY HA2 H 3.880 0.003 1 363 123 36 GLY HA3 H 4.173 0.005 1 364 123 36 GLY CA C 44.687 0.039 1 365 123 36 GLY N N 104.283 0.010 1 366 124 37 ASN H H 8.355 0.016 1 367 124 37 ASN HA H 4.720 0.012 1 368 124 37 ASN HB2 H 2.804 0.003 1 369 124 37 ASN HB3 H 2.804 0.003 1 370 124 37 ASN HD21 H 7.854 0.006 1 371 124 37 ASN HD22 H 6.865 0.002 1 372 124 37 ASN CA C 53.861 0.005 1 373 124 37 ASN CB C 38.587 0.020 1 374 124 37 ASN N N 115.915 0.007 1 375 124 37 ASN ND2 N 113.273 0.016 1 376 125 38 ILE H H 8.744 0.006 1 377 125 38 ILE HA H 3.883 0.003 1 378 125 38 ILE HB H 1.631 0.004 1 379 125 38 ILE HD1 H 0.248 0.004 1 380 125 38 ILE HG12 H 0.014 0.003 1 381 125 38 ILE HG13 H 1.690 0.005 1 382 125 38 ILE HG2 H 0.575 0.014 1 383 125 38 ILE CA C 62.218 0.035 1 384 125 38 ILE CB C 39.614 0.008 1 385 125 38 ILE CD1 C 14.083 0.012 1 386 125 38 ILE CG1 C 28.845 0.018 1 387 125 38 ILE CG2 C 17.893 0.020 1 388 125 38 ILE N N 127.719 0.008 1 389 126 39 LEU H H 9.144 0.010 1 390 126 39 LEU HA H 4.320 0.002 1 391 126 39 LEU HB2 H 1.399 0.005 1 392 126 39 LEU HB3 H 1.399 0.005 1 393 126 39 LEU HD1 H 0.754 0.002 1 394 126 39 LEU HD2 H 0.624 0.010 1 395 126 39 LEU HG H 1.342 0.007 1 396 126 39 LEU CA C 56.215 0.033 1 397 126 39 LEU CB C 42.235 0.019 1 398 126 39 LEU CD1 C 22.270 0.020 1 399 126 39 LEU CD2 C 25.653 0.021 1 400 126 39 LEU CG C 27.166 0.035 1 401 126 39 LEU N N 128.186 0.008 1 402 127 40 SER H H 7.437 0.005 1 403 127 40 SER HA H 4.562 0.003 1 404 127 40 SER HB2 H 3.760 0.008 1 405 127 40 SER HB3 H 3.805 0.009 1 406 127 40 SER CA C 57.815 0.025 1 407 127 40 SER CB C 64.662 0.027 1 408 127 40 SER N N 110.470 0.006 1 409 128 41 CYS H H 8.433 0.009 1 410 128 41 CYS HA H 4.985 0.005 1 411 128 41 CYS HB2 H 2.917 0.007 1 412 128 41 CYS HB3 H 2.917 0.007 1 413 128 41 CYS CA C 57.119 0.036 1 414 128 41 CYS CB C 30.153 0.014 1 415 128 41 CYS N N 119.349 0.043 1 416 129 42 LYS H H 8.516 0.003 1 417 129 42 LYS HA H 4.528 0.003 1 418 129 42 LYS HB2 H 1.654 0.005 1 419 129 42 LYS HB3 H 1.729 0.009 1 420 129 42 LYS HD2 H 1.656 0.005 1 421 129 42 LYS HD3 H 1.656 0.005 1 422 129 42 LYS HE2 H 2.910 0.005 1 423 129 42 LYS HE3 H 2.910 0.005 1 424 129 42 LYS HG2 H 1.265 0.004 1 425 129 42 LYS HG3 H 1.265 0.004 1 426 129 42 LYS CA C 55.911 0.032 1 427 129 42 LYS CB C 36.405 0.033 1 428 129 42 LYS CD C 29.452 0.115 1 429 129 42 LYS CE C 42.191 0.027 1 430 129 42 LYS CG C 24.358 0.064 1 431 129 42 LYS N N 121.505 0.083 1 432 130 43 VAL H H 8.415 0.002 1 433 130 43 VAL HA H 4.023 0.004 1 434 130 43 VAL HB H 1.793 0.007 1 435 130 43 VAL HG1 H 0.789 0.007 1 436 130 43 VAL HG2 H 0.701 0.005 1 437 130 43 VAL CA C 62.464 0.018 1 438 130 43 VAL CB C 33.223 0.081 1 439 130 43 VAL CG1 C 21.233 0.024 1 440 130 43 VAL CG2 C 22.513 0.021 1 441 130 43 VAL N N 123.940 0.018 1 442 131 44 VAL H H 8.590 0.006 1 443 131 44 VAL HA H 3.818 0.006 1 444 131 44 VAL HB H 1.203 0.007 1 445 131 44 VAL HG1 H 0.833 0.004 1 446 131 44 VAL HG2 H 0.877 0.007 1 447 131 44 VAL CA C 63.986 0.040 1 448 131 44 VAL CB C 31.108 0.040 1 449 131 44 VAL CG1 C 21.161 0.019 1 450 131 44 VAL CG2 C 22.312 0.024 1 451 131 44 VAL N N 129.469 0.013 1 452 132 45 CYS H H 8.314 0.004 1 453 132 45 CYS HA H 5.068 0.005 1 454 132 45 CYS HB2 H 2.777 0.006 1 455 132 45 CYS HB3 H 2.777 0.006 1 456 132 45 CYS CA C 57.223 0.010 1 457 132 45 CYS CB C 31.645 0.014 1 458 132 45 CYS N N 123.813 0.008 1 459 133 46 ASP H H 8.690 0.003 1 460 133 46 ASP HA H 4.765 0.005 1 461 133 46 ASP HB2 H 2.615 0.005 1 462 133 46 ASP HB3 H 3.184 0.008 1 463 133 46 ASP CA C 52.878 0.027 1 464 133 46 ASP CB C 41.964 0.061 1 465 133 46 ASP N N 123.318 0.008 1 466 134 47 GLU H H 9.357 0.013 1 467 134 47 GLU HA H 4.115 0.003 1 468 134 47 GLU HB2 H 2.004 0.012 1 469 134 47 GLU HB3 H 2.046 0.010 1 470 134 47 GLU HG2 H 2.274 0.007 1 471 134 47 GLU HG3 H 2.238 0.009 1 472 134 47 GLU CA C 59.054 0.010 1 473 134 47 GLU CB C 28.662 0.042 1 474 134 47 GLU CG C 35.792 0.032 1 475 134 47 GLU N N 119.825 0.008 1 476 135 48 ASN H H 8.568 0.003 1 477 135 48 ASN HA H 4.859 0.002 1 478 135 48 ASN HB2 H 2.731 0.003 1 479 135 48 ASN HB3 H 2.900 0.002 1 480 135 48 ASN HD21 H 7.799 0.004 1 481 135 48 ASN HD22 H 6.918 0.010 1 482 135 48 ASN CA C 53.326 0.011 1 483 135 48 ASN CB C 39.481 0.014 1 484 135 48 ASN N N 117.026 0.011 1 485 135 48 ASN ND2 N 115.154 0.025 1 486 136 49 GLY H H 7.972 0.002 1 487 136 49 GLY HA2 H 3.798 0.008 1 488 136 49 GLY HA3 H 4.402 0.006 1 489 136 49 GLY CA C 44.190 0.038 1 490 136 49 GLY N N 108.730 0.027 1 491 137 50 SER H H 8.601 0.005 1 492 137 50 SER HA H 4.591 0.004 1 493 137 50 SER HB2 H 4.012 0.002 1 494 137 50 SER HB3 H 3.708 0.003 1 495 137 50 SER CA C 58.538 0.020 1 496 137 50 SER CB C 63.834 0.011 1 497 137 50 SER N N 115.096 0.018 1 498 138 51 LYS H H 9.244 0.007 1 499 138 51 LYS HA H 4.450 0.003 1 500 138 51 LYS HB2 H 1.248 0.007 1 501 138 51 LYS HB3 H 2.030 0.002 1 502 138 51 LYS HD2 H 1.621 0.005 1 503 138 51 LYS HD3 H 1.621 0.005 1 504 138 51 LYS HE2 H 3.021 0.003 1 505 138 51 LYS HE3 H 3.021 0.003 1 506 138 51 LYS HG2 H 1.359 0.005 1 507 138 51 LYS HG3 H 1.359 0.005 1 508 138 51 LYS CA C 56.100 0.018 1 509 138 51 LYS CB C 32.522 0.023 1 510 138 51 LYS CD C 28.857 0.040 1 511 138 51 LYS CE C 41.694 0.024 1 512 138 51 LYS CG C 25.151 0.038 1 513 138 51 LYS N N 124.811 0.029 1 514 139 52 GLY H H 9.222 0.008 1 515 139 52 GLY HA2 H 4.154 0.007 1 516 139 52 GLY HA3 H 3.804 0.007 1 517 139 52 GLY CA C 45.720 0.060 1 518 139 52 GLY N N 107.802 0.015 1 519 140 53 TYR H H 7.299 0.007 1 520 140 53 TYR HA H 5.317 0.005 1 521 140 53 TYR HB2 H 3.159 0.006 1 522 140 53 TYR HB3 H 3.064 0.004 1 523 140 53 TYR HD1 H 6.811 0.009 3 524 140 53 TYR HD2 H 6.811 0.009 3 525 140 53 TYR HE1 H 6.800 0.008 3 526 140 53 TYR HE2 H 6.800 0.008 3 527 140 53 TYR CA C 55.047 0.031 1 528 140 53 TYR CB C 40.882 0.032 1 529 140 53 TYR CD1 C 133.694 0.043 3 530 140 53 TYR CD2 C 133.694 0.043 3 531 140 53 TYR CE1 C 118.206 0.083 3 532 140 53 TYR CE2 C 118.206 0.083 3 533 140 53 TYR N N 114.258 0.027 1 534 141 54 GLY H H 8.929 0.004 1 535 141 54 GLY HA2 H 4.393 0.007 1 536 141 54 GLY HA3 H 3.771 0.010 1 537 141 54 GLY CA C 45.419 0.052 1 538 141 54 GLY N N 105.754 0.017 1 539 142 55 PHE H H 8.686 0.003 1 540 142 55 PHE HA H 5.505 0.004 1 541 142 55 PHE HB2 H 2.683 0.004 1 542 142 55 PHE HB3 H 3.080 0.008 1 543 142 55 PHE HD1 H 6.982 0.008 3 544 142 55 PHE HD2 H 6.982 0.008 3 545 142 55 PHE HE1 H 7.094 0.019 3 546 142 55 PHE HE2 H 7.105 0.001 3 547 142 55 PHE CA C 56.123 0.011 1 548 142 55 PHE CB C 43.723 0.042 1 549 142 55 PHE CD1 C 131.913 0.161 3 550 142 55 PHE CD2 C 131.913 0.161 3 551 142 55 PHE CE1 C 131.587 0.024 3 552 142 55 PHE CE2 C 131.587 0.024 3 553 142 55 PHE N N 115.891 0.010 1 554 143 56 VAL H H 8.069 0.006 1 555 143 56 VAL HA H 3.995 0.008 1 556 143 56 VAL HB H 1.222 0.005 1 557 143 56 VAL HG1 H -0.128 0.002 1 558 143 56 VAL HG2 H 0.215 0.004 1 559 143 56 VAL CA C 61.694 0.028 1 560 143 56 VAL CB C 34.577 0.022 1 561 143 56 VAL CG1 C 21.802 0.014 1 562 143 56 VAL CG2 C 21.260 0.024 1 563 143 56 VAL N N 119.861 0.014 1 564 144 57 HIS H H 8.648 0.004 1 565 144 57 HIS HA H 5.177 0.005 1 566 144 57 HIS HB2 H 2.925 0.005 1 567 144 57 HIS HB3 H 3.119 0.007 1 568 144 57 HIS HD1 H 7.631 0.019 1 569 144 57 HIS HD2 H 6.816 0.011 1 570 144 57 HIS HE1 H 7.637 0.001 1 571 144 57 HIS CA C 53.086 0.025 1 572 144 57 HIS CB C 31.347 0.018 1 573 144 57 HIS CD2 C 119.779 0.047 1 574 144 57 HIS CE1 C 137.765 0.030 1 575 144 57 HIS N N 126.475 0.005 1 576 145 58 PHE H H 9.154 0.006 1 577 145 58 PHE HA H 5.010 0.006 1 578 145 58 PHE HB2 H 3.256 0.003 1 579 145 58 PHE HB3 H 3.410 0.004 1 580 145 58 PHE HD1 H 7.053 0.006 3 581 145 58 PHE HD2 H 7.053 0.006 3 582 145 58 PHE HE1 H 7.166 0.005 3 583 145 58 PHE HE2 H 7.166 0.005 3 584 145 58 PHE HZ H 7.546 0.003 1 585 145 58 PHE CA C 58.642 0.031 1 586 145 58 PHE CB C 41.590 0.022 1 587 145 58 PHE CD1 C 131.980 0.118 3 588 145 58 PHE CD2 C 131.980 0.118 3 589 145 58 PHE CE1 C 131.562 0.136 3 590 145 58 PHE CE2 C 131.562 0.136 3 591 145 58 PHE CZ C 129.339 0.035 1 592 145 58 PHE N N 124.690 0.013 1 593 146 59 GLU H H 8.447 0.005 1 594 146 59 GLU HA H 3.957 0.010 1 595 146 59 GLU HB2 H 2.370 0.010 1 596 146 59 GLU HB3 H 1.994 0.005 1 597 146 59 GLU HG2 H 2.331 0.008 1 598 146 59 GLU HG3 H 2.331 0.008 1 599 146 59 GLU CA C 59.158 0.039 1 600 146 59 GLU CB C 31.184 0.018 1 601 146 59 GLU CG C 36.636 0.031 1 602 146 59 GLU N N 118.732 0.014 1 603 147 60 THR H H 7.870 0.003 1 604 147 60 THR HA H 4.837 0.003 1 605 147 60 THR HB H 4.676 0.006 1 606 147 60 THR HG2 H 1.270 0.004 1 607 147 60 THR CA C 58.498 0.018 1 608 147 60 THR CB C 72.209 0.076 1 609 147 60 THR CG2 C 21.823 0.013 1 610 147 60 THR N N 103.829 0.009 1 611 148 61 GLN H H 8.811 0.003 1 612 148 61 GLN HA H 3.967 0.004 1 613 148 61 GLN HB2 H 1.948 0.004 1 614 148 61 GLN HB3 H 2.087 0.007 1 615 148 61 GLN HE21 H 7.864 0.007 1 616 148 61 GLN HE22 H 6.917 0.021 1 617 148 61 GLN HG2 H 2.370 0.004 1 618 148 61 GLN HG3 H 2.370 0.004 1 619 148 61 GLN CA C 58.105 0.063 1 620 148 61 GLN CB C 28.524 0.064 1 621 148 61 GLN CG C 33.264 0.041 1 622 148 61 GLN N N 121.393 0.010 1 623 148 61 GLN NE2 N 112.557 0.020 1 624 149 62 GLU H H 8.804 0.002 1 625 149 62 GLU HA H 3.899 0.002 1 626 149 62 GLU HB2 H 2.057 0.006 1 627 149 62 GLU HB3 H 1.889 0.004 1 628 149 62 GLU HG2 H 2.365 0.004 1 629 149 62 GLU HG3 H 2.263 0.007 1 630 149 62 GLU CA C 60.129 0.011 1 631 149 62 GLU CB C 28.842 0.039 1 632 149 62 GLU CG C 36.712 0.028 1 633 149 62 GLU N N 118.596 0.008 1 634 150 63 ALA H H 7.452 0.002 1 635 150 63 ALA HA H 3.708 0.003 1 636 150 63 ALA HB H 0.895 0.005 1 637 150 63 ALA CA C 54.958 0.028 1 638 150 63 ALA CB C 20.122 0.016 1 639 150 63 ALA N N 121.884 0.007 1 640 151 64 ALA H H 6.511 0.004 1 641 151 64 ALA HA H 3.577 0.005 1 642 151 64 ALA HB H 1.434 0.004 1 643 151 64 ALA CA C 54.982 0.016 1 644 151 64 ALA CB C 18.183 0.014 1 645 151 64 ALA N N 117.725 0.023 1 646 152 65 GLU H H 8.148 0.003 1 647 152 65 GLU HA H 3.796 0.001 1 648 152 65 GLU HB2 H 1.997 0.006 1 649 152 65 GLU HB3 H 1.997 0.006 1 650 152 65 GLU HG2 H 2.400 0.005 1 651 152 65 GLU HG3 H 2.295 0.009 1 652 152 65 GLU CA C 59.125 0.021 1 653 152 65 GLU CB C 29.030 0.022 1 654 152 65 GLU CG C 36.546 0.042 1 655 152 65 GLU N N 115.073 0.010 1 656 153 66 ARG H H 7.894 0.004 1 657 153 66 ARG HA H 3.983 0.002 1 658 153 66 ARG HB2 H 1.839 0.006 1 659 153 66 ARG HB3 H 1.993 0.007 1 660 153 66 ARG HD2 H 3.289 0.009 1 661 153 66 ARG HD3 H 3.327 0.008 1 662 153 66 ARG HG2 H 1.803 0.004 1 663 153 66 ARG HG3 H 1.684 0.005 1 664 153 66 ARG CA C 59.056 0.017 1 665 153 66 ARG CB C 30.659 0.036 1 666 153 66 ARG CD C 43.730 0.014 1 667 153 66 ARG CG C 28.019 0.028 1 668 153 66 ARG N N 120.435 0.007 1 669 154 67 ALA H H 7.834 0.006 1 670 154 67 ALA HA H 2.305 0.005 1 671 154 67 ALA HB H 1.237 0.004 1 672 154 67 ALA CA C 54.553 0.027 1 673 154 67 ALA CB C 19.329 0.012 1 674 154 67 ALA N N 121.568 0.004 1 675 155 68 ILE H H 7.900 0.005 1 676 155 68 ILE HA H 3.148 0.005 1 677 155 68 ILE HB H 1.664 0.005 1 678 155 68 ILE HD1 H 0.696 0.002 1 679 155 68 ILE HG12 H 0.469 0.003 1 680 155 68 ILE HG13 H 1.754 0.003 1 681 155 68 ILE HG2 H 0.828 0.007 1 682 155 68 ILE CA C 65.913 0.024 1 683 155 68 ILE CB C 38.867 0.015 1 684 155 68 ILE CD1 C 14.512 0.009 1 685 155 68 ILE CG1 C 29.954 0.023 1 686 155 68 ILE CG2 C 17.229 0.009 1 687 155 68 ILE N N 117.448 0.005 1 688 156 69 GLU H H 7.717 0.003 1 689 156 69 GLU HA H 3.869 0.004 1 690 156 69 GLU HB2 H 2.025 0.008 1 691 156 69 GLU HB3 H 2.074 0.013 1 692 156 69 GLU HG2 H 2.303 0.007 1 693 156 69 GLU HG3 H 2.136 0.012 1 694 156 69 GLU CA C 59.238 0.016 1 695 156 69 GLU CB C 29.866 0.031 1 696 156 69 GLU CG C 36.072 0.093 1 697 156 69 GLU N N 117.854 0.004 1 698 157 70 LYS H H 7.910 0.004 1 699 157 70 LYS HA H 4.232 0.002 1 700 157 70 LYS HB2 H 1.714 0.006 1 701 157 70 LYS HB3 H 1.714 0.006 1 702 157 70 LYS HD2 H 1.705 0.004 1 703 157 70 LYS HD3 H 1.705 0.004 1 704 157 70 LYS HE2 H 2.993 0.007 1 705 157 70 LYS HE3 H 2.993 0.007 1 706 157 70 LYS HG2 H 1.577 0.003 1 707 157 70 LYS HG3 H 1.490 0.003 1 708 157 70 LYS CA C 56.615 0.026 1 709 157 70 LYS CB C 33.183 0.018 1 710 157 70 LYS CD C 28.142 0.021 1 711 157 70 LYS CE C 42.267 0.028 1 712 157 70 LYS CG C 24.963 0.028 1 713 157 70 LYS N N 114.346 0.006 1 714 158 71 MET H H 7.930 0.004 1 715 158 71 MET HA H 4.801 0.004 1 716 158 71 MET HB2 H 2.110 0.007 1 717 158 71 MET HB3 H 1.878 0.004 1 718 158 71 MET HE H 1.708 0.003 1 719 158 71 MET HG2 H 2.226 0.005 1 720 158 71 MET HG3 H 2.226 0.005 1 721 158 71 MET CA C 53.780 0.021 1 722 158 71 MET CB C 32.454 0.074 1 723 158 71 MET CE C 15.995 0.014 1 724 158 71 MET CG C 32.892 0.039 1 725 158 71 MET N N 112.274 0.013 1 726 159 72 ASN H H 7.963 0.003 1 727 159 72 ASN HA H 4.333 0.003 1 728 159 72 ASN HB2 H 2.934 0.004 1 729 159 72 ASN HB3 H 3.085 0.010 1 730 159 72 ASN HD21 H 7.629 0.008 1 731 159 72 ASN HD22 H 6.768 0.005 1 732 159 72 ASN CA C 56.741 0.015 1 733 159 72 ASN CB C 38.405 0.012 1 734 159 72 ASN N N 116.361 0.007 1 735 159 72 ASN ND2 N 113.442 0.019 1 736 160 73 GLY H H 8.897 0.003 1 737 160 73 GLY HA2 H 3.541 0.003 1 738 160 73 GLY HA3 H 4.159 0.005 1 739 160 73 GLY CA C 45.912 0.030 1 740 160 73 GLY N N 117.237 0.015 1 741 161 74 MET H H 7.786 0.004 1 742 161 74 MET HA H 4.499 0.004 1 743 161 74 MET HB2 H 1.959 0.003 1 744 161 74 MET HB3 H 2.134 0.005 1 745 161 74 MET HE H 2.077 0.001 1 746 161 74 MET HG2 H 2.355 0.005 1 747 161 74 MET HG3 H 2.828 0.002 1 748 161 74 MET CA C 54.177 0.028 1 749 161 74 MET CB C 33.028 0.023 1 750 161 74 MET CE C 17.789 0.024 1 751 161 74 MET CG C 33.037 0.052 1 752 161 74 MET N N 120.006 0.007 1 753 162 75 LEU H H 8.019 0.003 1 754 162 75 LEU HA H 4.516 0.007 1 755 162 75 LEU HB2 H 1.627 0.002 1 756 162 75 LEU HB3 H 1.262 0.004 1 757 162 75 LEU HD1 H 0.798 0.002 1 758 162 75 LEU HD2 H 0.669 0.003 1 759 162 75 LEU HG H 1.502 0.007 1 760 162 75 LEU CA C 54.650 0.038 1 761 162 75 LEU CB C 42.720 0.022 1 762 162 75 LEU CD1 C 24.877 0.093 1 763 162 75 LEU CD2 C 23.944 0.041 1 764 162 75 LEU CG C 27.244 0.045 1 765 162 75 LEU N N 120.579 0.013 1 766 163 76 LEU H H 8.721 0.002 1 767 163 76 LEU HA H 4.546 0.011 1 768 163 76 LEU HB2 H 1.292 0.007 1 769 163 76 LEU HB3 H 1.700 0.004 1 770 163 76 LEU HD1 H 0.801 0.007 1 771 163 76 LEU HD2 H 0.836 0.008 1 772 163 76 LEU HG H 1.448 0.008 1 773 163 76 LEU CA C 54.577 0.155 1 774 163 76 LEU CB C 43.847 0.012 1 775 163 76 LEU CD1 C 24.834 0.076 1 776 163 76 LEU CD2 C 24.160 0.011 1 777 163 76 LEU CG C 27.407 0.079 1 778 163 76 LEU N N 126.461 0.015 1 779 164 77 ASN H H 9.387 0.003 1 780 164 77 ASN HA H 4.132 0.003 1 781 164 77 ASN HB2 H 2.656 0.003 1 782 164 77 ASN HB3 H 2.956 0.005 1 783 164 77 ASN HD21 H 7.548 0.005 1 784 164 77 ASN HD22 H 6.632 0.004 1 785 164 77 ASN CA C 54.985 0.020 1 786 164 77 ASN CB C 36.321 0.021 1 787 164 77 ASN N N 126.844 0.019 1 788 164 77 ASN ND2 N 110.724 0.016 1 789 165 78 ASP H H 8.507 0.004 1 790 165 78 ASP HA H 4.199 0.002 1 791 165 78 ASP HB2 H 2.767 0.006 1 792 165 78 ASP HB3 H 2.876 0.002 1 793 165 78 ASP CA C 56.171 0.033 1 794 165 78 ASP CB C 40.301 0.034 1 795 165 78 ASP N N 110.436 0.006 1 796 166 79 ARG H H 7.555 0.002 1 797 166 79 ARG HA H 4.570 0.004 1 798 166 79 ARG HB2 H 1.876 0.004 1 799 166 79 ARG HB3 H 1.768 0.005 1 800 166 79 ARG HD2 H 3.073 0.008 1 801 166 79 ARG HD3 H 3.043 0.008 1 802 166 79 ARG HG2 H 1.626 0.006 1 803 166 79 ARG HG3 H 1.626 0.006 1 804 166 79 ARG CA C 54.775 0.030 1 805 166 79 ARG CB C 33.124 0.034 1 806 166 79 ARG CD C 43.395 0.028 1 807 166 79 ARG CG C 27.222 0.017 1 808 166 79 ARG N N 119.021 0.014 1 809 167 80 LYS H H 8.580 0.007 1 810 167 80 LYS HA H 4.418 0.002 1 811 167 80 LYS HB2 H 1.556 0.005 1 812 167 80 LYS HB3 H 1.556 0.005 1 813 167 80 LYS HD2 H 1.646 0.004 1 814 167 80 LYS HD3 H 1.646 0.004 1 815 167 80 LYS HE2 H 2.971 0.005 1 816 167 80 LYS HE3 H 2.971 0.005 1 817 167 80 LYS HG2 H 1.247 0.004 1 818 167 80 LYS HG3 H 1.070 0.004 1 819 167 80 LYS CA C 56.509 0.020 1 820 167 80 LYS CB C 32.632 0.010 1 821 167 80 LYS CD C 29.600 0.047 1 822 167 80 LYS CE C 41.915 0.042 1 823 167 80 LYS CG C 24.895 0.066 1 824 167 80 LYS N N 125.003 0.026 1 825 168 81 VAL H H 8.615 0.005 1 826 168 81 VAL HA H 4.693 0.006 1 827 168 81 VAL HB H 2.125 0.002 1 828 168 81 VAL HG1 H 0.953 0.005 1 829 168 81 VAL HG2 H 0.968 0.006 1 830 168 81 VAL CA C 60.794 0.026 1 831 168 81 VAL CB C 33.714 0.018 1 832 168 81 VAL CG1 C 22.989 0.019 1 833 168 81 VAL CG2 C 19.755 0.020 1 834 168 81 VAL N N 123.333 0.008 1 835 169 82 PHE H H 8.015 0.003 1 836 169 82 PHE HA H 5.201 0.005 1 837 169 82 PHE HB2 H 2.994 0.005 1 838 169 82 PHE HB3 H 2.897 0.018 1 839 169 82 PHE HD1 H 7.168 0.002 3 840 169 82 PHE HD2 H 7.168 0.002 3 841 169 82 PHE HE1 H 7.286 0.007 3 842 169 82 PHE HE2 H 7.286 0.007 3 843 169 82 PHE HZ H 7.324 0.009 1 844 169 82 PHE CA C 55.740 0.013 1 845 169 82 PHE CB C 41.195 0.025 1 846 169 82 PHE CD1 C 131.976 0.122 3 847 169 82 PHE CD2 C 131.976 0.122 3 848 169 82 PHE CE1 C 131.607 0.161 3 849 169 82 PHE CE2 C 131.607 0.161 3 850 169 82 PHE CZ C 129.718 0.003 1 851 169 82 PHE N N 123.167 0.008 1 852 170 83 VAL H H 8.194 0.003 1 853 170 83 VAL HA H 4.726 0.007 1 854 170 83 VAL HB H 1.572 0.005 1 855 170 83 VAL HG1 H 0.776 0.006 1 856 170 83 VAL HG2 H 0.874 0.005 1 857 170 83 VAL CA C 60.221 0.034 1 858 170 83 VAL CB C 34.599 0.025 1 859 170 83 VAL CG1 C 23.476 0.069 1 860 170 83 VAL CG2 C 22.183 0.065 1 861 170 83 VAL N N 126.188 0.009 1 862 171 84 GLY H H 7.961 0.005 1 863 171 84 GLY HA2 H 4.167 0.004 1 864 171 84 GLY HA3 H 3.554 0.006 1 865 171 84 GLY CA C 44.883 0.045 1 866 171 84 GLY N N 111.238 0.017 1 867 172 85 ARG H H 8.529 0.002 1 868 172 85 ARG HA H 4.586 0.005 1 869 172 85 ARG HB2 H 1.748 0.003 1 870 172 85 ARG HB3 H 1.876 0.004 1 871 172 85 ARG HD2 H 3.185 0.011 1 872 172 85 ARG HD3 H 3.172 0.008 1 873 172 85 ARG HG2 H 1.618 0.007 1 874 172 85 ARG HG3 H 1.671 0.007 1 875 172 85 ARG CA C 55.789 0.027 1 876 172 85 ARG CB C 31.428 0.028 1 877 172 85 ARG CD C 43.281 0.010 1 878 172 85 ARG CG C 27.841 0.035 1 879 172 85 ARG N N 118.659 0.041 1 880 173 86 PHE H H 8.364 0.011 1 881 173 86 PHE HA H 4.606 0.007 1 882 173 86 PHE HB2 H 2.929 0.007 1 883 173 86 PHE HB3 H 2.891 0.010 1 884 173 86 PHE HD1 H 6.991 0.005 3 885 173 86 PHE HD2 H 6.991 0.005 3 886 173 86 PHE HE1 H 7.089 0.014 3 887 173 86 PHE HE2 H 7.089 0.014 3 888 173 86 PHE CA C 57.835 0.019 1 889 173 86 PHE CB C 40.396 0.036 1 890 173 86 PHE CD1 C 132.097 0.078 3 891 173 86 PHE CD2 C 132.097 0.078 3 892 173 86 PHE CE1 C 129.677 0.113 3 893 173 86 PHE CE2 C 129.677 0.113 3 894 173 86 PHE N N 122.170 0.030 1 895 174 87 LYS H H 8.147 0.000 1 896 174 87 LYS HA H 4.182 0.006 1 897 174 87 LYS HB2 H 1.527 0.004 1 898 174 87 LYS HB3 H 1.644 0.004 1 899 174 87 LYS HD2 H 1.566 0.007 1 900 174 87 LYS HD3 H 1.566 0.007 1 901 174 87 LYS HE2 H 2.898 0.007 1 902 174 87 LYS HE3 H 2.898 0.007 1 903 174 87 LYS HG2 H 1.260 0.004 1 904 174 87 LYS HG3 H 1.260 0.004 1 905 174 87 LYS CA C 56.058 0.077 1 906 174 87 LYS CB C 33.518 0.014 1 907 174 87 LYS CD C 29.219 0.010 1 908 174 87 LYS CE C 42.177 0.062 1 909 174 87 LYS CG C 24.546 0.145 1 910 174 87 LYS N N 125.164 0.000 1 911 175 88 SER H H 8.124 0.000 1 912 175 88 SER HA H 4.260 0.006 1 913 175 88 SER HB2 H 3.839 0.003 1 914 175 88 SER HB3 H 3.758 0.004 1 915 175 88 SER CA C 58.099 0.024 1 916 175 88 SER CB C 64.140 0.044 1 917 175 88 SER N N 117.424 0.000 1 918 176 89 ARG H H 8.371 0.014 1 919 176 89 ARG HA H 4.186 0.009 1 920 176 89 ARG HB2 H 1.707 0.004 1 921 176 89 ARG HB3 H 1.791 0.005 1 922 176 89 ARG HD2 H 3.114 0.002 1 923 176 89 ARG HD3 H 3.114 0.002 1 924 176 89 ARG HG2 H 1.537 0.007 1 925 176 89 ARG HG3 H 1.537 0.007 1 926 176 89 ARG CA C 56.597 0.122 1 927 176 89 ARG CB C 30.682 0.044 1 928 176 89 ARG CD C 43.330 0.022 1 929 176 89 ARG CG C 27.125 0.021 1 930 176 89 ARG N N 123.044 0.044 1 931 177 90 LYS H H 8.264 0.009 1 932 177 90 LYS HA H 4.179 0.003 1 933 177 90 LYS HB2 H 1.674 0.007 1 934 177 90 LYS HB3 H 1.751 0.008 1 935 177 90 LYS HD2 H 1.614 0.008 1 936 177 90 LYS HD3 H 1.614 0.008 1 937 177 90 LYS HE2 H 2.921 0.003 1 938 177 90 LYS HE3 H 2.921 0.003 1 939 177 90 LYS HG2 H 1.345 0.005 1 940 177 90 LYS HG3 H 1.345 0.005 1 941 177 90 LYS CA C 56.715 0.037 1 942 177 90 LYS CB C 32.859 0.050 1 943 177 90 LYS CD C 28.994 0.091 1 944 177 90 LYS CE C 42.139 0.026 1 945 177 90 LYS CG C 24.748 0.076 1 946 177 90 LYS N N 121.521 0.084 1 947 178 91 GLU H H 8.254 0.010 1 948 178 91 GLU HA H 4.150 0.007 1 949 178 91 GLU HB2 H 1.893 0.002 1 950 178 91 GLU HB3 H 1.989 0.011 1 951 178 91 GLU HG2 H 2.199 0.005 1 952 178 91 GLU HG3 H 2.199 0.005 1 953 178 91 GLU CA C 57.111 0.027 1 954 178 91 GLU CB C 30.189 0.024 1 955 178 91 GLU CG C 36.406 0.019 1 956 178 91 GLU N N 121.483 0.135 1 957 179 92 ARG H H 8.150 0.006 1 958 179 92 ARG HA H 4.195 0.003 1 959 179 92 ARG HB2 H 1.708 0.002 1 960 179 92 ARG HB3 H 1.794 0.003 1 961 179 92 ARG HD2 H 3.112 0.005 1 962 179 92 ARG HD3 H 3.113 0.005 1 963 179 92 ARG HG2 H 1.537 0.000 1 964 179 92 ARG HG3 H 1.537 0.000 1 965 179 92 ARG CA C 56.425 0.024 1 966 179 92 ARG CB C 30.657 0.043 1 967 179 92 ARG CD C 43.330 0.020 1 968 179 92 ARG CG C 27.316 0.000 1 969 179 92 ARG N N 120.054 0.009 1 970 180 93 GLU H H 8.270 0.008 1 971 180 93 GLU HA H 4.177 0.007 1 972 180 93 GLU HB2 H 1.890 0.005 1 973 180 93 GLU HB3 H 2.013 0.008 1 974 180 93 GLU HG2 H 2.203 0.005 2 975 180 93 GLU HG3 H 2.203 0.005 2 976 180 93 GLU CA C 56.694 0.052 1 977 180 93 GLU CB C 30.169 0.031 1 978 180 93 GLU CG C 36.429 0.026 1 979 180 93 GLU N N 121.301 0.075 1 980 181 94 ALA H H 8.050 0.008 1 981 181 94 ALA HA H 4.266 0.006 1 982 181 94 ALA HB H 1.331 0.008 1 983 181 94 ALA CA C 52.385 0.018 1 984 181 94 ALA CB C 19.478 0.016 1 985 181 94 ALA N N 124.255 0.056 1 986 182 95 GLU H H 7.785 0.011 1 987 182 95 GLU HA H 4.029 0.007 1 988 182 95 GLU HB2 H 1.841 0.006 1 989 182 95 GLU HB3 H 1.985 0.006 1 990 182 95 GLU HG2 H 2.159 0.006 1 991 182 95 GLU HG3 H 2.159 0.006 1 992 182 95 GLU CA C 58.088 0.028 1 993 182 95 GLU CB C 31.168 0.058 1 994 182 95 GLU CG C 36.793 0.036 1 995 182 95 GLU N N 125.178 0.037 1 stop_ save_