data_27780 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments for the N-terminal extended region and first CUE domain from chromatin remodeler SMARCAD1 ; _BMRB_accession_number 27780 _BMRB_flat_file_name bmr27780.str _Entry_type original _Submission_date 2019-02-11 _Accession_date 2019-02-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR resonance assignments' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Redfield Christina . . 2 Biasutto Antonio J. . 3 Mancini Erika J. . 4 West Phillip M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 556 "13C chemical shifts" 402 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-20 update BMRB 'update entry citation' 2019-04-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27785 'first and second CUE domains from chromatin remodeler SMARCAD1' stop_ _Original_release_date 2019-02-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N resonance assignments for the tandem CUE domains from chromatin remodeler SMARCAD1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30919308 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Biasutto Antonio J. . 2 West Phillip M. . 3 Mancini Erika J. . 4 Redfield Christina . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 261 _Page_last 265 _Year 2019 _Details . loop_ _Keyword 'CUE domain' NMR SMARCAD1 'chromatin remodeller' 'resonance assignment' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name eCUE _Enzyme_commission_number 'EC 3.6.4.12' loop_ _Mol_system_component_name _Mol_label eCUE $eCUE stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'single eCUE polypeptide' save_ ######################## # Monomeric polymers # ######################## save_eCUE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common eCUE _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'CUE domain (recruitment domain) from chromatin remodeller' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MTVQEKTFNKDTVIIVSEPS EDEESQGLPTMARRNDDISE LEDLSELEDLKDAKLQTLKE LFPQRSDNDLLKLIESTSTM DGAIAAALLMFGDAGGGPRK RKHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 108 MET 2 109 THR 3 110 VAL 4 111 GLN 5 112 GLU 6 113 LYS 7 114 THR 8 115 PHE 9 116 ASN 10 117 LYS 11 118 ASP 12 119 THR 13 120 VAL 14 121 ILE 15 122 ILE 16 123 VAL 17 124 SER 18 125 GLU 19 126 PRO 20 127 SER 21 128 GLU 22 129 ASP 23 130 GLU 24 131 GLU 25 132 SER 26 133 GLN 27 134 GLY 28 135 LEU 29 136 PRO 30 137 THR 31 138 MET 32 139 ALA 33 140 ARG 34 141 ARG 35 142 ASN 36 143 ASP 37 144 ASP 38 145 ILE 39 146 SER 40 147 GLU 41 148 LEU 42 149 GLU 43 150 ASP 44 151 LEU 45 152 SER 46 153 GLU 47 154 LEU 48 155 GLU 49 156 ASP 50 157 LEU 51 158 LYS 52 159 ASP 53 160 ALA 54 161 LYS 55 162 LEU 56 163 GLN 57 164 THR 58 165 LEU 59 166 LYS 60 167 GLU 61 168 LEU 62 169 PHE 63 170 PRO 64 171 GLN 65 172 ARG 66 173 SER 67 174 ASP 68 175 ASN 69 176 ASP 70 177 LEU 71 178 LEU 72 179 LYS 73 180 LEU 74 181 ILE 75 182 GLU 76 183 SER 77 184 THR 78 185 SER 79 186 THR 80 187 MET 81 188 ASP 82 189 GLY 83 190 ALA 84 191 ILE 85 192 ALA 86 193 ALA 87 194 ALA 88 195 LEU 89 196 LEU 90 197 MET 91 198 PHE 92 199 GLY 93 200 ASP 94 201 ALA 95 202 GLY 96 203 GLY 97 204 GLY 98 205 PRO 99 206 ARG 100 207 LYS 101 208 ARG 102 209 LYS 103 210 HIS 104 211 HIS 105 212 HIS 106 213 HIS 107 214 HIS 108 215 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q9H4L7 SMARCAD1 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $eCUE 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 $eCUE 'recombinant technology' . Escherichia coli 'Rosetta2 DE3 pLacI' popinE 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 $eCUE 0.5 mM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $eCUE 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 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 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 160 . mM pH 7.0 . pH pressure 1 . atm temperature 293 . 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 water C 13 protons ppm 4.80 internal indirect . . . 0.251449530 water H 1 protons ppm 4.80 internal direct . . . 1.0 water N 15 protons ppm 4.80 internal 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 $CCPN_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCANH' '3D HNCO' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name eCUE _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 1 110 3 VAL HA H 4.107 0.005 1 2 110 3 VAL HB H 2.037 0.005 1 3 110 3 VAL HG1 H 0.921 0.013 2 4 110 3 VAL HG2 H 0.925 0.012 2 5 110 3 VAL C C 175.838 0.000 1 6 110 3 VAL CA C 62.619 0.045 1 7 110 3 VAL CB C 32.736 0.111 1 8 110 3 VAL CG1 C 20.670 0.032 2 9 110 3 VAL CG2 C 21.271 0.045 2 10 111 4 GLN H H 8.557 0.002 1 11 111 4 GLN HA H 4.296 0.003 1 12 111 4 GLN HB2 H 1.941 0.002 2 13 111 4 GLN HB3 H 2.031 0.008 2 14 111 4 GLN HG2 H 2.329 0.004 1 15 111 4 GLN HG3 H 2.329 0.004 1 16 111 4 GLN HE21 H 7.525 0.001 1 17 111 4 GLN HE22 H 6.850 0.001 1 18 111 4 GLN C C 175.772 0.000 1 19 111 4 GLN CA C 55.874 0.077 1 20 111 4 GLN CB C 29.579 0.100 1 21 111 4 GLN CG C 33.860 0.055 1 22 111 4 GLN N N 124.767 0.037 1 23 111 4 GLN NE2 N 112.677 0.013 1 24 112 5 GLU H H 8.488 0.003 1 25 112 5 GLU HA H 4.218 0.004 1 26 112 5 GLU HB2 H 1.912 0.001 2 27 112 5 GLU HB3 H 1.987 0.013 2 28 112 5 GLU HG2 H 2.233 0.000 1 29 112 5 GLU HG3 H 2.233 0.000 1 30 112 5 GLU C C 176.403 0.000 1 31 112 5 GLU CA C 56.729 0.068 1 32 112 5 GLU CB C 30.506 0.045 1 33 112 5 GLU CG C 36.303 0.003 1 34 112 5 GLU N N 123.306 0.047 1 35 113 6 LYS H H 8.448 0.002 1 36 113 6 LYS HA H 4.297 0.005 1 37 113 6 LYS HB2 H 1.716 0.007 1 38 113 6 LYS HB3 H 1.716 0.007 1 39 113 6 LYS HG2 H 1.346 0.014 2 40 113 6 LYS HG3 H 1.376 0.016 2 41 113 6 LYS HD2 H 1.642 0.010 1 42 113 6 LYS HD3 H 1.642 0.010 1 43 113 6 LYS HE2 H 2.940 0.007 1 44 113 6 LYS HE3 H 2.940 0.007 1 45 113 6 LYS C C 176.441 0.000 1 46 113 6 LYS CA C 56.474 0.047 1 47 113 6 LYS CB C 33.120 0.038 1 48 113 6 LYS CG C 24.888 0.036 1 49 113 6 LYS CD C 29.195 0.019 1 50 113 6 LYS CE C 42.161 0.044 1 51 113 6 LYS N N 122.577 0.038 1 52 114 7 THR H H 8.075 0.002 1 53 114 7 THR HA H 4.252 0.006 1 54 114 7 THR HB H 4.090 0.003 1 55 114 7 THR HG2 H 1.103 0.000 1 56 114 7 THR C C 173.978 0.000 1 57 114 7 THR CA C 61.749 0.042 1 58 114 7 THR CB C 69.977 0.040 1 59 114 7 THR CG2 C 21.617 0.038 1 60 114 7 THR N N 115.173 0.046 1 61 115 8 PHE H H 8.300 0.003 1 62 115 8 PHE HA H 4.594 0.005 1 63 115 8 PHE HB2 H 2.977 0.007 2 64 115 8 PHE HB3 H 3.070 0.011 2 65 115 8 PHE C C 175.079 0.000 1 66 115 8 PHE CA C 57.679 0.024 1 67 115 8 PHE CB C 39.858 0.055 1 68 115 8 PHE N N 122.459 0.034 1 69 116 9 ASN H H 8.376 0.005 1 70 116 9 ASN HA H 4.595 0.010 1 71 116 9 ASN HB2 H 2.667 0.007 2 72 116 9 ASN HB3 H 2.764 0.009 2 73 116 9 ASN HD21 H 7.575 0.002 1 74 116 9 ASN HD22 H 6.916 0.003 1 75 116 9 ASN CA C 53.098 0.029 1 76 116 9 ASN CB C 39.164 0.084 1 77 116 9 ASN N N 121.240 0.083 1 78 116 9 ASN ND2 N 112.871 0.029 1 79 117 10 LYS H H 8.347 0.002 1 80 117 10 LYS HA H 4.211 0.008 1 81 117 10 LYS HB2 H 1.750 0.003 2 82 117 10 LYS HB3 H 1.811 0.013 2 83 117 10 LYS HG2 H 1.257 0.001 2 84 117 10 LYS HG3 H 1.395 0.001 2 85 117 10 LYS HD2 H 1.653 0.000 2 86 117 10 LYS HD3 H 1.616 0.006 2 87 117 10 LYS C C 176.260 0.000 1 88 117 10 LYS CA C 56.898 0.020 1 89 117 10 LYS CB C 32.866 0.068 1 90 117 10 LYS CG C 24.669 0.058 1 91 117 10 LYS CD C 29.104 0.023 1 92 117 10 LYS N N 122.148 0.050 1 93 118 11 ASP H H 8.338 0.001 1 94 118 11 ASP HA H 4.604 0.006 1 95 118 11 ASP HB2 H 2.601 0.006 2 96 118 11 ASP HB3 H 2.680 0.015 2 97 118 11 ASP C C 176.302 0.000 1 98 118 11 ASP CA C 54.792 0.016 1 99 118 11 ASP CB C 41.212 0.029 1 100 118 11 ASP N N 120.593 0.053 1 101 119 12 THR H H 7.969 0.003 1 102 119 12 THR HA H 4.247 0.004 1 103 119 12 THR HB H 4.128 0.008 1 104 119 12 THR HG2 H 1.141 0.000 1 105 119 12 THR C C 174.182 0.000 1 106 119 12 THR CA C 62.275 0.009 1 107 119 12 THR CB C 69.810 0.039 1 108 119 12 THR CG2 C 21.694 0.053 1 109 119 12 THR N N 114.677 0.041 1 110 120 13 VAL H H 8.122 0.002 1 111 120 13 VAL HA H 4.055 0.005 1 112 120 13 VAL HB H 1.998 0.004 1 113 120 13 VAL HG1 H 0.857 0.000 2 114 120 13 VAL HG2 H 0.907 0.000 2 115 120 13 VAL C C 175.614 0.000 1 116 120 13 VAL CA C 62.508 0.038 1 117 120 13 VAL CB C 32.809 0.057 1 118 120 13 VAL CG1 C 21.076 0.005 2 119 120 13 VAL CG2 C 21.042 0.029 2 120 120 13 VAL N N 123.955 0.044 1 121 121 14 ILE H H 8.298 0.002 1 122 121 14 ILE HA H 4.120 0.006 1 123 121 14 ILE HB H 1.773 0.010 1 124 121 14 ILE HG12 H 1.435 0.002 2 125 121 14 ILE HG13 H 1.135 0.008 2 126 121 14 ILE HG2 H 0.807 0.000 1 127 121 14 ILE HD1 H 0.789 0.003 1 128 121 14 ILE C C 175.796 0.000 1 129 121 14 ILE CA C 60.797 0.034 1 130 121 14 ILE CB C 38.560 0.037 1 131 121 14 ILE CG1 C 27.270 0.070 1 132 121 14 ILE CG2 C 17.418 0.046 1 133 121 14 ILE CD1 C 12.547 0.065 1 134 121 14 ILE N N 126.319 0.061 1 135 122 15 ILE H H 8.373 0.002 1 136 122 15 ILE HA H 4.156 0.004 1 137 122 15 ILE HB H 1.788 0.005 1 138 122 15 ILE HG12 H 1.143 0.001 2 139 122 15 ILE HG13 H 1.438 0.000 2 140 122 15 ILE HG2 H 0.823 0.001 1 141 122 15 ILE HD1 H 0.801 0.002 1 142 122 15 ILE C C 176.013 0.000 1 143 122 15 ILE CA C 60.629 0.031 1 144 122 15 ILE CB C 38.502 0.040 1 145 122 15 ILE CG1 C 27.264 0.016 1 146 122 15 ILE CG2 C 17.412 0.029 1 147 122 15 ILE CD1 C 12.478 0.005 1 148 122 15 ILE N N 127.341 0.080 1 149 123 16 VAL H H 8.379 0.002 1 150 123 16 VAL HA H 4.127 0.006 1 151 123 16 VAL HB H 2.025 0.005 1 152 123 16 VAL HG1 H 0.894 0.003 1 153 123 16 VAL HG2 H 0.894 0.003 1 154 123 16 VAL C C 175.835 0.000 1 155 123 16 VAL CA C 62.133 0.031 1 156 123 16 VAL CB C 32.915 0.014 1 157 123 16 VAL CG1 C 20.544 0.002 2 158 123 16 VAL CG2 C 21.278 0.016 2 159 123 16 VAL N N 126.224 0.068 1 160 124 17 SER H H 8.411 0.001 1 161 124 17 SER HA H 4.442 0.003 1 162 124 17 SER HB2 H 3.774 0.004 1 163 124 17 SER HB3 H 3.774 0.004 1 164 124 17 SER C C 173.873 0.000 1 165 124 17 SER CA C 58.127 0.014 1 166 124 17 SER CB C 64.004 0.037 1 167 124 17 SER N N 120.558 0.049 1 168 125 18 GLU H H 8.437 0.003 1 169 125 18 GLU HA H 4.583 0.013 1 170 125 18 GLU HB2 H 1.836 0.011 2 171 125 18 GLU HB3 H 2.002 0.012 2 172 125 18 GLU HG2 H 2.246 0.013 1 173 125 18 GLU HG3 H 2.246 0.013 1 174 125 18 GLU CA C 54.437 0.046 1 175 125 18 GLU CB C 29.785 0.039 1 176 125 18 GLU CG C 35.787 0.000 1 177 125 18 GLU N N 124.171 0.046 1 178 126 19 PRO HA H 4.405 0.004 1 179 126 19 PRO HB2 H 1.905 0.006 2 180 126 19 PRO HB3 H 2.260 0.002 2 181 126 19 PRO HG2 H 2.016 0.002 1 182 126 19 PRO HG3 H 2.016 0.002 1 183 126 19 PRO HD2 H 3.674 0.004 2 184 126 19 PRO HD3 H 3.779 0.002 2 185 126 19 PRO C C 176.907 0.000 1 186 126 19 PRO CA C 63.285 0.007 1 187 126 19 PRO CB C 32.228 0.008 1 188 126 19 PRO CG C 27.475 0.035 1 189 126 19 PRO CD C 50.715 0.027 1 190 127 20 SER H H 8.502 0.003 1 191 127 20 SER HA H 4.438 0.002 1 192 127 20 SER HB2 H 3.819 0.000 2 193 127 20 SER HB3 H 3.895 0.000 2 194 127 20 SER C C 174.777 0.000 1 195 127 20 SER CA C 58.203 0.024 1 196 127 20 SER CB C 64.130 0.046 1 197 127 20 SER N N 116.526 0.044 1 198 128 21 GLU H H 8.555 0.002 1 199 128 21 GLU HA H 4.276 0.006 1 200 128 21 GLU HB2 H 1.888 0.011 2 201 128 21 GLU HB3 H 2.057 0.007 2 202 128 21 GLU HG2 H 2.231 0.003 1 203 128 21 GLU HG3 H 2.231 0.003 1 204 128 21 GLU C C 176.263 0.000 1 205 128 21 GLU CA C 56.890 0.019 1 206 128 21 GLU CB C 30.346 0.077 1 207 128 21 GLU CG C 36.366 0.028 1 208 128 21 GLU N N 122.891 0.030 1 209 129 22 ASP H H 8.334 0.002 1 210 129 22 ASP HA H 4.571 0.003 1 211 129 22 ASP HB2 H 2.584 0.010 2 212 129 22 ASP HB3 H 2.674 0.011 2 213 129 22 ASP C C 176.480 0.000 1 214 129 22 ASP CA C 54.457 0.088 1 215 129 22 ASP CB C 41.308 0.038 1 216 129 22 ASP N N 120.791 0.051 1 217 130 23 GLU H H 8.356 0.002 1 218 130 23 GLU HA H 4.179 0.005 1 219 130 23 GLU HB2 H 1.942 0.009 2 220 130 23 GLU HB3 H 2.026 0.004 2 221 130 23 GLU HG2 H 2.243 0.004 1 222 130 23 GLU HG3 H 2.243 0.004 1 223 130 23 GLU C C 177.132 0.000 1 224 130 23 GLU CA C 57.337 0.047 1 225 130 23 GLU CB C 30.428 0.054 1 226 130 23 GLU CG C 36.446 0.020 1 227 130 23 GLU N N 121.600 0.058 1 228 131 24 GLU H H 8.482 0.002 1 229 131 24 GLU HA H 4.225 0.005 1 230 131 24 GLU HB2 H 1.953 0.010 2 231 131 24 GLU HB3 H 2.050 0.014 2 232 131 24 GLU HG2 H 2.216 0.000 2 233 131 24 GLU HG3 H 2.275 0.001 2 234 131 24 GLU C C 177.115 0.000 1 235 131 24 GLU CA C 57.264 0.018 1 236 131 24 GLU CB C 30.153 0.089 1 237 131 24 GLU CG C 36.455 0.024 1 238 131 24 GLU N N 121.342 0.054 1 239 132 25 SER H H 8.278 0.002 1 240 132 25 SER HA H 4.387 0.005 1 241 132 25 SER HB2 H 3.863 0.005 1 242 132 25 SER HB3 H 3.863 0.005 1 243 132 25 SER C C 174.909 0.000 1 244 132 25 SER CA C 58.843 0.064 1 245 132 25 SER CB C 63.748 0.064 1 246 132 25 SER N N 116.324 0.042 1 247 133 26 GLN H H 8.320 0.002 1 248 133 26 GLN HA H 4.299 0.002 1 249 133 26 GLN HB2 H 1.975 0.005 2 250 133 26 GLN HB3 H 2.140 0.004 2 251 133 26 GLN HG2 H 2.363 0.001 1 252 133 26 GLN HG3 H 2.363 0.001 1 253 133 26 GLN HE21 H 7.531 0.004 1 254 133 26 GLN HE22 H 6.859 0.003 1 255 133 26 GLN C C 176.429 0.000 1 256 133 26 GLN CA C 56.204 0.039 1 257 133 26 GLN CB C 29.403 0.064 1 258 133 26 GLN CG C 33.906 0.067 1 259 133 26 GLN N N 121.548 0.052 1 260 133 26 GLN NE2 N 112.583 0.011 1 261 134 27 GLY H H 8.317 0.002 1 262 134 27 GLY HA2 H 3.892 0.006 2 263 134 27 GLY HA3 H 3.916 0.012 2 264 134 27 GLY C C 173.776 0.000 1 265 134 27 GLY CA C 45.209 0.041 1 266 134 27 GLY N N 109.156 0.050 1 267 135 28 LEU H H 8.074 0.002 1 268 135 28 LEU HA H 4.576 0.008 1 269 135 28 LEU HB2 H 1.537 0.014 2 270 135 28 LEU HB3 H 1.568 0.018 2 271 135 28 LEU HG H 1.626 0.008 1 272 135 28 LEU HD1 H 0.887 0.000 2 273 135 28 LEU HD2 H 0.909 0.000 2 274 135 28 LEU CA C 53.238 0.008 1 275 135 28 LEU CB C 41.709 0.010 1 276 135 28 LEU CG C 26.571 0.000 1 277 135 28 LEU CD1 C 23.149 0.000 2 278 135 28 LEU CD2 C 26.514 0.000 2 279 135 28 LEU N N 122.092 0.000 1 280 136 29 PRO HA H 4.471 0.003 1 281 136 29 PRO HB2 H 1.892 0.004 2 282 136 29 PRO HB3 H 2.279 0.004 2 283 136 29 PRO HG2 H 2.015 0.001 1 284 136 29 PRO HG3 H 2.015 0.001 1 285 136 29 PRO HD2 H 3.627 0.001 2 286 136 29 PRO HD3 H 3.840 0.005 2 287 136 29 PRO C C 177.119 0.000 1 288 136 29 PRO CA C 63.258 0.012 1 289 136 29 PRO CB C 32.081 0.025 1 290 136 29 PRO CG C 27.528 0.019 1 291 136 29 PRO CD C 50.594 0.034 1 292 137 30 THR H H 8.197 0.003 1 293 137 30 THR HA H 4.228 0.005 1 294 137 30 THR HB H 4.172 0.005 1 295 137 30 THR HG2 H 1.192 0.002 1 296 137 30 THR C C 174.676 0.000 1 297 137 30 THR CA C 62.250 0.075 1 298 137 30 THR CB C 69.752 0.017 1 299 137 30 THR CG2 C 21.774 0.060 1 300 137 30 THR N N 114.359 0.054 1 301 138 31 MET H H 8.337 0.003 1 302 138 31 MET HA H 4.444 0.003 1 303 138 31 MET HB2 H 1.982 0.009 2 304 138 31 MET HB3 H 2.054 0.012 2 305 138 31 MET HG2 H 2.513 0.002 2 306 138 31 MET HG3 H 2.570 0.005 2 307 138 31 MET HE H 2.067 0.000 1 308 138 31 MET C C 175.718 0.000 1 309 138 31 MET CA C 55.432 0.032 1 310 138 31 MET CB C 32.991 0.041 1 311 138 31 MET CG C 31.966 0.012 1 312 138 31 MET CE C 16.998 0.000 1 313 138 31 MET N N 122.620 0.043 1 314 139 32 ALA H H 8.281 0.003 1 315 139 32 ALA HA H 4.255 0.009 1 316 139 32 ALA HB H 1.339 0.002 1 317 139 32 ALA C C 178.531 0.000 1 318 139 32 ALA CA C 52.519 0.082 1 319 139 32 ALA CB C 19.366 0.061 1 320 139 32 ALA N N 125.496 0.047 1 321 140 33 ARG H H 8.288 0.002 1 322 140 33 ARG HA H 4.288 0.004 1 323 140 33 ARG HB2 H 1.744 0.010 2 324 140 33 ARG HB3 H 1.789 0.025 2 325 140 33 ARG HG2 H 1.608 0.001 1 326 140 33 ARG HG3 H 1.608 0.001 1 327 140 33 ARG HD2 H 3.179 0.002 1 328 140 33 ARG HD3 H 3.179 0.002 1 329 140 33 ARG C C 176.227 0.000 1 330 140 33 ARG CA C 55.951 0.051 1 331 140 33 ARG CB C 31.070 0.109 1 332 140 33 ARG CG C 27.230 0.018 1 333 140 33 ARG CD C 43.415 0.057 1 334 140 33 ARG N N 120.794 0.082 1 335 141 34 ARG H H 8.500 0.003 1 336 141 34 ARG HA H 4.291 0.002 1 337 141 34 ARG HB2 H 1.740 0.004 2 338 141 34 ARG HB3 H 1.837 0.000 2 339 141 34 ARG HG2 H 1.600 0.006 1 340 141 34 ARG HG3 H 1.600 0.006 1 341 141 34 ARG HD2 H 3.183 0.002 1 342 141 34 ARG HD3 H 3.183 0.002 1 343 141 34 ARG C C 176.163 0.000 1 344 141 34 ARG CA C 56.210 0.015 1 345 141 34 ARG CB C 31.204 0.068 1 346 141 34 ARG CG C 27.262 0.016 1 347 141 34 ARG CD C 43.431 0.013 1 348 141 34 ARG N N 122.990 0.044 1 349 142 35 ASN H H 8.591 0.003 1 350 142 35 ASN HA H 4.659 0.007 1 351 142 35 ASN HB2 H 2.717 0.002 2 352 142 35 ASN HB3 H 2.810 0.005 2 353 142 35 ASN HD21 H 6.905 0.001 1 354 142 35 ASN HD22 H 7.631 0.001 1 355 142 35 ASN C C 174.963 0.000 1 356 142 35 ASN CA C 53.480 0.033 1 357 142 35 ASN CB C 38.962 0.037 1 358 142 35 ASN N N 120.366 0.079 1 359 142 35 ASN ND2 N 112.811 0.019 1 360 143 36 ASP H H 8.335 0.001 1 361 143 36 ASP HA H 4.567 0.010 1 362 143 36 ASP HB2 H 2.601 0.002 2 363 143 36 ASP HB3 H 2.675 0.022 2 364 143 36 ASP C C 175.809 0.000 1 365 143 36 ASP CA C 54.628 0.057 1 366 143 36 ASP CB C 41.050 0.026 1 367 143 36 ASP N N 120.274 0.061 1 368 144 37 ASP H H 8.218 0.009 1 369 144 37 ASP HA H 4.570 0.004 1 370 144 37 ASP HB2 H 2.597 0.001 2 371 144 37 ASP HB3 H 2.698 0.005 2 372 144 37 ASP C C 176.343 0.000 1 373 144 37 ASP CA C 54.592 0.039 1 374 144 37 ASP CB C 41.214 0.042 1 375 144 37 ASP N N 119.946 0.082 1 376 145 38 ILE H H 8.038 0.002 1 377 145 38 ILE HA H 4.180 0.004 1 378 145 38 ILE HB H 1.901 0.004 1 379 145 38 ILE HG12 H 1.147 0.003 2 380 145 38 ILE HG13 H 1.407 0.020 2 381 145 38 ILE HG2 H 0.883 0.004 1 382 145 38 ILE HD1 H 0.834 0.004 1 383 145 38 ILE C C 176.439 0.000 1 384 145 38 ILE CA C 61.376 0.060 1 385 145 38 ILE CB C 38.747 0.056 1 386 145 38 ILE CG1 C 27.268 0.028 1 387 145 38 ILE CG2 C 17.728 0.093 1 388 145 38 ILE CD1 C 13.252 0.074 1 389 145 38 ILE N N 120.551 0.064 1 390 146 39 SER H H 8.424 0.003 1 391 146 39 SER HA H 4.396 0.005 1 392 146 39 SER HB2 H 3.836 0.003 2 393 146 39 SER HB3 H 3.839 0.005 2 394 146 39 SER C C 174.675 0.000 1 395 146 39 SER CA C 58.818 0.087 1 396 146 39 SER CB C 63.903 0.013 1 397 146 39 SER N N 119.841 0.074 1 398 147 40 GLU H H 8.442 0.003 1 399 147 40 GLU HA H 4.285 0.005 1 400 147 40 GLU HB2 H 1.909 0.005 2 401 147 40 GLU HB3 H 2.054 0.005 2 402 147 40 GLU HG2 H 2.207 0.000 2 403 147 40 GLU HG3 H 2.265 0.000 2 404 147 40 GLU C C 176.398 0.000 1 405 147 40 GLU CA C 56.747 0.040 1 406 147 40 GLU CB C 30.258 0.013 1 407 147 40 GLU CG C 36.351 0.058 1 408 147 40 GLU N N 122.791 0.041 1 409 148 41 LEU H H 8.134 0.003 1 410 148 41 LEU HA H 4.286 0.001 1 411 148 41 LEU HB2 H 1.576 0.017 2 412 148 41 LEU HB3 H 1.599 0.018 2 413 148 41 LEU HG H 1.676 0.000 1 414 148 41 LEU HD1 H 0.879 0.001 2 415 148 41 LEU HD2 H 0.889 0.010 2 416 148 41 LEU C C 177.440 0.000 1 417 148 41 LEU CA C 55.451 0.078 1 418 148 41 LEU CB C 42.451 0.021 1 419 148 41 LEU CG C 26.956 0.018 1 420 148 41 LEU CD1 C 23.503 0.027 2 421 148 41 LEU CD2 C 24.959 0.037 2 422 148 41 LEU N N 122.193 0.044 1 423 149 42 GLU H H 8.316 0.003 1 424 149 42 GLU HA H 4.204 0.004 1 425 149 42 GLU HB2 H 1.900 0.006 2 426 149 42 GLU HB3 H 1.988 0.003 2 427 149 42 GLU HG2 H 2.215 0.003 1 428 149 42 GLU HG3 H 2.215 0.003 1 429 149 42 GLU C C 175.988 0.000 1 430 149 42 GLU CA C 56.873 0.021 1 431 149 42 GLU CB C 30.659 0.042 1 432 149 42 GLU CG C 36.398 0.050 1 433 149 42 GLU N N 121.498 0.078 1 434 150 43 ASP H H 8.373 0.002 1 435 150 43 ASP HA H 4.592 0.005 1 436 150 43 ASP HB2 H 2.580 0.004 2 437 150 43 ASP HB3 H 2.753 0.004 2 438 150 43 ASP C C 176.442 0.000 1 439 150 43 ASP CA C 54.242 0.062 1 440 150 43 ASP CB C 41.191 0.068 1 441 150 43 ASP N N 121.488 0.056 1 442 151 44 LEU H H 8.358 0.003 1 443 151 44 LEU HA H 4.335 0.004 1 444 151 44 LEU HB2 H 1.645 0.007 1 445 151 44 LEU HB3 H 1.645 0.007 1 446 151 44 LEU HG H 1.627 0.001 1 447 151 44 LEU HD1 H 0.831 0.002 2 448 151 44 LEU HD2 H 0.901 0.002 2 449 151 44 LEU C C 178.111 0.000 1 450 151 44 LEU CA C 55.597 0.043 1 451 151 44 LEU CB C 41.883 0.048 1 452 151 44 LEU CG C 26.809 0.038 1 453 151 44 LEU CD1 C 23.274 0.097 2 454 151 44 LEU CD2 C 25.094 0.010 2 455 151 44 LEU N N 123.975 0.048 1 456 152 45 SER H H 8.396 0.002 1 457 152 45 SER HA H 4.290 0.005 1 458 152 45 SER HB2 H 3.886 0.004 1 459 152 45 SER HB3 H 3.886 0.004 1 460 152 45 SER C C 175.229 0.000 1 461 152 45 SER CA C 60.037 0.038 1 462 152 45 SER CB C 63.553 0.017 1 463 152 45 SER N N 116.724 0.043 1 464 153 46 GLU H H 8.348 0.002 1 465 153 46 GLU HA H 4.267 0.007 1 466 153 46 GLU HB2 H 1.963 0.005 2 467 153 46 GLU HB3 H 2.083 0.005 2 468 153 46 GLU HG2 H 2.224 0.000 2 469 153 46 GLU HG3 H 2.287 0.001 2 470 153 46 GLU C C 177.237 0.000 1 471 153 46 GLU CA C 57.366 0.027 1 472 153 46 GLU CB C 30.032 0.060 1 473 153 46 GLU CG C 36.401 0.072 1 474 153 46 GLU N N 122.188 0.034 1 475 154 47 LEU H H 8.013 0.002 1 476 154 47 LEU HA H 4.218 0.005 1 477 154 47 LEU HB2 H 1.718 0.005 2 478 154 47 LEU HB3 H 1.715 0.001 2 479 154 47 LEU HG H 1.584 0.001 1 480 154 47 LEU HD1 H 0.853 0.012 2 481 154 47 LEU HD2 H 0.918 0.012 2 482 154 47 LEU C C 178.519 0.000 1 483 154 47 LEU CA C 56.344 0.060 1 484 154 47 LEU CB C 42.178 0.055 1 485 154 47 LEU CG C 26.921 0.025 1 486 154 47 LEU CD1 C 23.526 0.052 2 487 154 47 LEU CD2 C 25.250 0.025 2 488 154 47 LEU N N 121.310 0.055 1 489 155 48 GLU H H 8.287 0.002 1 490 155 48 GLU HA H 4.128 0.011 1 491 155 48 GLU HB2 H 2.011 0.004 1 492 155 48 GLU HB3 H 2.011 0.004 1 493 155 48 GLU HG2 H 2.289 0.004 1 494 155 48 GLU HG3 H 2.289 0.004 1 495 155 48 GLU C C 177.196 0.000 1 496 155 48 GLU CA C 57.928 0.041 1 497 155 48 GLU CB C 30.087 0.055 1 498 155 48 GLU CG C 36.392 0.034 1 499 155 48 GLU N N 120.942 0.081 1 500 156 49 ASP H H 8.286 0.005 1 501 156 49 ASP HA H 4.522 0.006 1 502 156 49 ASP HB2 H 2.689 0.007 1 503 156 49 ASP HB3 H 2.689 0.007 1 504 156 49 ASP C C 177.597 0.000 1 505 156 49 ASP CA C 55.448 0.028 1 506 156 49 ASP CB C 40.928 0.004 1 507 156 49 ASP N N 120.937 0.051 1 508 157 50 LEU H H 8.123 0.010 1 509 157 50 LEU HA H 4.272 0.006 1 510 157 50 LEU HB2 H 1.654 0.002 2 511 157 50 LEU HB3 H 1.726 0.015 2 512 157 50 LEU HD1 H 0.879 0.000 2 513 157 50 LEU HD2 H 0.937 0.000 2 514 157 50 LEU C C 178.360 0.000 1 515 157 50 LEU CA C 56.590 0.034 1 516 157 50 LEU CB C 42.042 0.075 1 517 157 50 LEU CG C 26.877 0.000 1 518 157 50 LEU CD1 C 23.639 0.002 2 519 157 50 LEU CD2 C 24.947 0.004 2 520 157 50 LEU N N 122.466 0.040 1 521 158 51 LYS H H 8.074 0.003 1 522 158 51 LYS HA H 3.875 0.009 1 523 158 51 LYS HB2 H 1.857 0.008 2 524 158 51 LYS HB3 H 1.864 0.011 2 525 158 51 LYS HG2 H 1.368 0.001 2 526 158 51 LYS HG3 H 1.470 0.006 2 527 158 51 LYS HD2 H 1.688 0.004 1 528 158 51 LYS HD3 H 1.688 0.004 1 529 158 51 LYS HE2 H 2.932 0.022 1 530 158 51 LYS HE3 H 2.932 0.022 1 531 158 51 LYS C C 177.841 0.000 1 532 158 51 LYS CA C 60.044 0.046 1 533 158 51 LYS CB C 32.325 0.051 1 534 158 51 LYS CG C 24.973 0.087 1 535 158 51 LYS CD C 29.634 0.038 1 536 158 51 LYS CE C 41.233 0.057 1 537 158 51 LYS N N 121.081 0.064 1 538 159 52 ASP H H 8.209 0.003 1 539 159 52 ASP HA H 4.410 0.007 1 540 159 52 ASP HB2 H 2.658 0.005 2 541 159 52 ASP HB3 H 2.668 0.010 2 542 159 52 ASP C C 178.057 0.000 1 543 159 52 ASP CA C 56.994 0.072 1 544 159 52 ASP CB C 41.092 0.051 1 545 159 52 ASP N N 118.429 0.055 1 546 160 53 ALA H H 7.983 0.004 1 547 160 53 ALA HA H 4.142 0.012 1 548 160 53 ALA HB H 1.478 0.003 1 549 160 53 ALA C C 180.880 0.000 1 550 160 53 ALA CA C 55.068 0.052 1 551 160 53 ALA CB C 18.358 0.032 1 552 160 53 ALA N N 122.916 0.028 1 553 161 54 LYS H H 8.087 0.006 1 554 161 54 LYS HA H 4.032 0.007 1 555 161 54 LYS HB2 H 1.629 0.007 2 556 161 54 LYS HB3 H 2.008 0.008 2 557 161 54 LYS HG2 H 1.541 0.004 1 558 161 54 LYS HG3 H 1.541 0.004 1 559 161 54 LYS HD2 H 1.561 0.000 1 560 161 54 LYS HD3 H 1.561 0.000 1 561 161 54 LYS HE2 H 2.763 0.002 2 562 161 54 LYS HE3 H 2.766 0.006 2 563 161 54 LYS C C 178.277 0.000 1 564 161 54 LYS CA C 60.060 0.048 1 565 161 54 LYS CB C 33.268 0.099 1 566 161 54 LYS CG C 25.920 0.065 1 567 161 54 LYS CD C 30.634 0.068 1 568 161 54 LYS CE C 42.334 0.025 1 569 161 54 LYS N N 119.162 0.058 1 570 162 55 LEU H H 8.237 0.003 1 571 162 55 LEU HA H 3.898 0.008 1 572 162 55 LEU HB2 H 1.384 0.014 2 573 162 55 LEU HB3 H 2.050 0.003 2 574 162 55 LEU HG H 1.470 0.012 1 575 162 55 LEU HD1 H 0.896 0.007 2 576 162 55 LEU HD2 H 0.896 0.007 2 577 162 55 LEU C C 178.028 0.000 1 578 162 55 LEU CA C 58.442 0.051 1 579 162 55 LEU CB C 41.054 0.034 1 580 162 55 LEU CG C 27.212 0.056 1 581 162 55 LEU CD1 C 24.140 0.007 2 582 162 55 LEU CD2 C 25.520 0.020 2 583 162 55 LEU N N 120.512 0.063 1 584 163 56 GLN H H 8.258 0.002 1 585 163 56 GLN HA H 3.881 0.005 1 586 163 56 GLN HB2 H 2.119 0.005 1 587 163 56 GLN HB3 H 2.119 0.005 1 588 163 56 GLN HG2 H 2.428 0.017 2 589 163 56 GLN HG3 H 2.500 0.011 2 590 163 56 GLN HE21 H 6.851 0.001 1 591 163 56 GLN HE22 H 7.640 0.001 1 592 163 56 GLN C C 178.834 0.000 1 593 163 56 GLN CA C 58.927 0.079 1 594 163 56 GLN CB C 27.738 0.054 1 595 163 56 GLN CG C 33.359 0.047 1 596 163 56 GLN N N 116.825 0.030 1 597 163 56 GLN NE2 N 113.340 0.022 1 598 164 57 THR H H 7.790 0.006 1 599 164 57 THR HA H 3.951 0.012 1 600 164 57 THR HB H 4.322 0.014 1 601 164 57 THR HG2 H 1.221 0.014 1 602 164 57 THR C C 176.623 0.000 1 603 164 57 THR CA C 66.919 0.088 1 604 164 57 THR CB C 68.894 0.072 1 605 164 57 THR CG2 C 21.520 0.017 1 606 164 57 THR N N 116.171 0.035 1 607 165 58 LEU H H 8.106 0.005 1 608 165 58 LEU HA H 4.175 0.022 1 609 165 58 LEU HB2 H 1.734 0.013 2 610 165 58 LEU HB3 H 1.951 0.017 2 611 165 58 LEU HG H 1.871 0.018 1 612 165 58 LEU HD1 H 0.904 0.016 2 613 165 58 LEU HD2 H 0.909 0.013 2 614 165 58 LEU C C 178.446 0.000 1 615 165 58 LEU CA C 58.387 0.020 1 616 165 58 LEU CB C 42.524 0.069 1 617 165 58 LEU CG C 27.787 0.017 1 618 165 58 LEU CD1 C 24.774 0.002 2 619 165 58 LEU CD2 C 26.470 0.069 2 620 165 58 LEU N N 120.769 0.074 1 621 166 59 LYS H H 8.876 0.012 1 622 166 59 LYS HA H 3.779 0.005 1 623 166 59 LYS HB2 H 1.678 0.014 2 624 166 59 LYS HB3 H 1.830 0.005 2 625 166 59 LYS HG2 H 1.472 0.008 1 626 166 59 LYS HG3 H 1.472 0.008 1 627 166 59 LYS HD2 H 1.607 0.005 1 628 166 59 LYS HD3 H 1.607 0.005 1 629 166 59 LYS HE2 H 2.938 0.043 1 630 166 59 LYS HE3 H 2.938 0.043 1 631 166 59 LYS C C 178.540 0.000 1 632 166 59 LYS CA C 59.014 0.037 1 633 166 59 LYS CB C 32.034 0.030 1 634 166 59 LYS CG C 24.901 0.002 1 635 166 59 LYS CD C 29.218 0.031 1 636 166 59 LYS CE C 41.405 0.023 1 637 166 59 LYS N N 119.822 0.088 1 638 167 60 GLU H H 7.352 0.004 1 639 167 60 GLU HA H 3.929 0.007 1 640 167 60 GLU HB2 H 2.030 0.005 2 641 167 60 GLU HB3 H 2.132 0.011 2 642 167 60 GLU HG2 H 2.205 0.004 2 643 167 60 GLU HG3 H 2.448 0.005 2 644 167 60 GLU C C 178.525 0.000 1 645 167 60 GLU CA C 58.557 0.070 1 646 167 60 GLU CB C 29.695 0.051 1 647 167 60 GLU CG C 36.484 0.074 1 648 167 60 GLU N N 116.128 0.067 1 649 168 61 LEU H H 7.171 0.008 1 650 168 61 LEU HA H 3.896 0.007 1 651 168 61 LEU HB2 H 0.769 0.017 2 652 168 61 LEU HB3 H 1.688 0.011 2 653 168 61 LEU HG H 1.637 0.018 1 654 168 61 LEU HD1 H 0.700 0.004 2 655 168 61 LEU HD2 H 0.826 0.019 2 656 168 61 LEU C C 176.707 0.000 1 657 168 61 LEU CA C 56.515 0.031 1 658 168 61 LEU CB C 44.278 0.037 1 659 168 61 LEU CG C 26.857 0.006 1 660 168 61 LEU CD1 C 22.681 0.119 1 661 168 61 LEU CD2 C 26.027 0.000 1 662 168 61 LEU N N 117.759 0.048 1 663 169 62 PHE H H 8.058 0.004 1 664 169 62 PHE HA H 4.941 0.016 1 665 169 62 PHE HB2 H 2.851 0.032 1 666 169 62 PHE HB3 H 2.851 0.032 1 667 169 62 PHE HD1 H 7.376 0.011 1 668 169 62 PHE HD2 H 7.376 0.011 1 669 169 62 PHE HE1 H 7.216 0.023 1 670 169 62 PHE HE2 H 7.216 0.023 1 671 169 62 PHE HZ H 7.186 0.005 1 672 169 62 PHE CA C 55.783 0.046 1 673 169 62 PHE CB C 38.985 0.065 1 674 169 62 PHE N N 116.211 0.038 1 675 170 63 PRO HA H 4.577 0.007 1 676 170 63 PRO HB2 H 1.918 0.003 2 677 170 63 PRO HB3 H 2.338 0.005 2 678 170 63 PRO HG2 H 1.809 0.005 1 679 170 63 PRO HG3 H 1.809 0.005 1 680 170 63 PRO HD2 H 3.474 0.011 2 681 170 63 PRO HD3 H 3.227 0.009 2 682 170 63 PRO C C 178.079 0.000 1 683 170 63 PRO CA C 64.570 0.030 1 684 170 63 PRO CB C 32.273 0.078 1 685 170 63 PRO CG C 27.316 0.091 1 686 170 63 PRO CD C 50.317 0.057 1 687 171 64 GLN H H 8.641 0.004 1 688 171 64 GLN HA H 4.275 0.007 1 689 171 64 GLN HB2 H 1.987 0.006 2 690 171 64 GLN HB3 H 2.196 0.007 2 691 171 64 GLN HG2 H 2.262 0.016 2 692 171 64 GLN HG3 H 2.366 0.014 2 693 171 64 GLN HE21 H 6.938 0.003 1 694 171 64 GLN HE22 H 7.569 0.002 1 695 171 64 GLN C C 176.283 0.000 1 696 171 64 GLN CA C 56.154 0.037 1 697 171 64 GLN CB C 28.158 0.066 1 698 171 64 GLN CG C 34.373 0.091 1 699 171 64 GLN N N 115.173 0.044 1 700 171 64 GLN NE2 N 112.166 0.002 1 701 172 65 ARG H H 7.475 0.003 1 702 172 65 ARG HA H 4.426 0.004 1 703 172 65 ARG HB2 H 1.536 0.005 2 704 172 65 ARG HB3 H 1.752 0.007 2 705 172 65 ARG HG2 H 0.662 0.006 2 706 172 65 ARG HG3 H 1.280 0.004 2 707 172 65 ARG HD2 H 2.251 0.007 2 708 172 65 ARG HD3 H 2.599 0.005 2 709 172 65 ARG C C 175.550 0.000 1 710 172 65 ARG CA C 52.970 0.042 1 711 172 65 ARG CB C 30.086 0.061 1 712 172 65 ARG CG C 25.575 0.066 1 713 172 65 ARG CD C 41.728 0.091 1 714 172 65 ARG N N 118.153 0.051 1 715 173 66 SER H H 8.954 0.003 1 716 173 66 SER HA H 4.310 0.002 1 717 173 66 SER HB2 H 3.970 0.005 2 718 173 66 SER HB3 H 4.198 0.007 2 719 173 66 SER C C 174.811 0.000 1 720 173 66 SER CA C 57.517 0.031 1 721 173 66 SER CB C 64.911 0.110 1 722 173 66 SER N N 118.069 0.052 1 723 174 67 ASP H H 8.890 0.003 1 724 174 67 ASP HA H 4.177 0.017 1 725 174 67 ASP HB2 H 2.560 0.008 2 726 174 67 ASP HB3 H 2.602 0.017 2 727 174 67 ASP C C 178.142 0.000 1 728 174 67 ASP CA C 57.918 0.021 1 729 174 67 ASP CB C 39.410 0.062 1 730 174 67 ASP N N 123.075 0.035 1 731 175 68 ASN H H 8.398 0.003 1 732 175 68 ASN HA H 4.343 0.006 1 733 175 68 ASN HB2 H 2.685 0.004 1 734 175 68 ASN HB3 H 2.685 0.004 1 735 175 68 ASN HD21 H 6.969 0.006 1 736 175 68 ASN HD22 H 7.669 0.006 1 737 175 68 ASN C C 177.640 0.000 1 738 175 68 ASN CA C 56.745 0.066 1 739 175 68 ASN CB C 38.383 0.065 1 740 175 68 ASN N N 115.360 0.031 1 741 175 68 ASN ND2 N 112.918 0.025 1 742 176 69 ASP H H 7.715 0.004 1 743 176 69 ASP HA H 4.361 0.009 1 744 176 69 ASP HB2 H 2.523 0.005 2 745 176 69 ASP HB3 H 2.890 0.009 2 746 176 69 ASP C C 178.577 0.000 1 747 176 69 ASP CA C 57.446 0.065 1 748 176 69 ASP CB C 40.798 0.081 1 749 176 69 ASP N N 119.869 0.062 1 750 177 70 LEU H H 7.723 0.003 1 751 177 70 LEU HA H 4.089 0.007 1 752 177 70 LEU HB2 H 1.929 0.011 2 753 177 70 LEU HB3 H 1.263 0.012 2 754 177 70 LEU HG H 1.910 0.004 1 755 177 70 LEU HD1 H 0.780 0.007 2 756 177 70 LEU HD2 H 0.839 0.015 2 757 177 70 LEU C C 179.133 0.000 1 758 177 70 LEU CA C 57.575 0.043 1 759 177 70 LEU CB C 41.416 0.070 1 760 177 70 LEU CG C 26.348 0.000 1 761 177 70 LEU CD1 C 22.051 0.048 2 762 177 70 LEU CD2 C 26.039 0.062 2 763 177 70 LEU N N 118.462 0.065 1 764 178 71 LEU H H 8.981 0.005 1 765 178 71 LEU HA H 3.966 0.006 1 766 178 71 LEU HB2 H 1.542 0.006 2 767 178 71 LEU HB3 H 1.826 0.003 2 768 178 71 LEU HG H 1.705 0.006 1 769 178 71 LEU HD1 H 0.886 0.041 2 770 178 71 LEU HD2 H 0.892 0.022 2 771 178 71 LEU C C 179.301 0.000 1 772 178 71 LEU CA C 58.242 0.044 1 773 178 71 LEU CB C 41.758 0.019 1 774 178 71 LEU CG C 27.326 0.048 1 775 178 71 LEU CD1 C 23.786 0.032 2 776 178 71 LEU CD2 C 24.621 0.000 2 777 178 71 LEU N N 120.422 0.075 1 778 179 72 LYS H H 7.540 0.002 1 779 179 72 LYS HA H 4.053 0.008 1 780 179 72 LYS HB2 H 1.892 0.012 2 781 179 72 LYS HB3 H 1.905 0.006 2 782 179 72 LYS HG2 H 1.458 0.010 2 783 179 72 LYS HG3 H 1.588 0.007 2 784 179 72 LYS HD2 H 1.669 0.014 1 785 179 72 LYS HD3 H 1.669 0.014 1 786 179 72 LYS HE2 H 2.916 0.021 1 787 179 72 LYS HE3 H 2.916 0.021 1 788 179 72 LYS C C 179.840 0.000 1 789 179 72 LYS CA C 59.291 0.091 1 790 179 72 LYS CB C 32.107 0.020 1 791 179 72 LYS CG C 25.153 0.041 1 792 179 72 LYS CD C 29.162 0.000 1 793 179 72 LYS CE C 42.145 0.002 1 794 179 72 LYS N N 117.703 0.049 1 795 180 73 LEU H H 7.266 0.006 1 796 180 73 LEU HA H 3.991 0.013 1 797 180 73 LEU HB2 H 1.353 0.012 2 798 180 73 LEU HB3 H 2.048 0.004 2 799 180 73 LEU HG H 1.805 0.001 1 800 180 73 LEU HD1 H 0.684 0.011 2 801 180 73 LEU HD2 H 0.751 0.018 2 802 180 73 LEU C C 179.403 0.000 1 803 180 73 LEU CA C 57.587 0.029 1 804 180 73 LEU CB C 41.594 0.040 1 805 180 73 LEU CG C 26.272 0.120 1 806 180 73 LEU CD1 C 23.115 0.036 2 807 180 73 LEU CD2 C 26.067 0.024 2 808 180 73 LEU N N 119.225 0.073 1 809 181 74 ILE H H 7.848 0.005 1 810 181 74 ILE HA H 3.544 0.005 1 811 181 74 ILE HB H 1.993 0.004 1 812 181 74 ILE HG12 H 1.699 0.003 2 813 181 74 ILE HG13 H 0.788 0.009 2 814 181 74 ILE HG2 H 0.892 0.021 1 815 181 74 ILE HD1 H 0.777 0.008 1 816 181 74 ILE C C 178.138 0.000 1 817 181 74 ILE CA C 64.621 0.029 1 818 181 74 ILE CB C 38.314 0.025 1 819 181 74 ILE CG1 C 30.199 0.000 1 820 181 74 ILE CG2 C 17.675 0.010 1 821 181 74 ILE CD1 C 13.796 0.045 1 822 181 74 ILE N N 120.691 0.055 1 823 182 75 GLU H H 8.277 0.009 1 824 182 75 GLU HA H 4.140 0.017 1 825 182 75 GLU HB2 H 2.056 0.009 1 826 182 75 GLU HB3 H 2.056 0.009 1 827 182 75 GLU HG2 H 2.251 0.002 2 828 182 75 GLU HG3 H 2.422 0.003 2 829 182 75 GLU C C 177.498 0.000 1 830 182 75 GLU CA C 58.384 0.012 1 831 182 75 GLU CB C 30.015 0.051 1 832 182 75 GLU CG C 36.814 0.054 1 833 182 75 GLU N N 116.526 0.100 1 834 183 76 SER H H 7.526 0.002 1 835 183 76 SER HA H 4.537 0.004 1 836 183 76 SER HB2 H 3.927 0.002 2 837 183 76 SER HB3 H 4.041 0.008 2 838 183 76 SER C C 173.592 0.000 1 839 183 76 SER CA C 58.858 0.038 1 840 183 76 SER CB C 64.394 0.064 1 841 183 76 SER N N 111.048 0.060 1 842 184 77 THR H H 7.395 0.004 1 843 184 77 THR HA H 4.717 0.024 1 844 184 77 THR HB H 4.207 0.011 1 845 184 77 THR HG2 H 1.076 0.021 1 846 184 77 THR C C 173.948 0.000 1 847 184 77 THR CA C 60.622 0.037 1 848 184 77 THR CB C 72.638 0.009 1 849 184 77 THR CG2 C 21.666 0.055 1 850 184 77 THR N N 111.783 0.044 1 851 185 78 SER H H 8.690 0.005 1 852 185 78 SER HA H 4.644 0.008 1 853 185 78 SER HB2 H 3.897 0.001 2 854 185 78 SER HB3 H 3.973 0.001 2 855 185 78 SER C C 175.093 0.000 1 856 185 78 SER CA C 59.480 0.014 1 857 185 78 SER CB C 64.843 0.087 1 858 185 78 SER N N 112.197 0.084 1 859 186 79 THR H H 7.596 0.006 1 860 186 79 THR HA H 4.840 0.000 1 861 186 79 THR HB H 4.641 0.005 1 862 186 79 THR HG2 H 1.233 0.014 1 863 186 79 THR CA C 59.168 0.000 1 864 186 79 THR CB C 73.289 0.000 1 865 186 79 THR CG2 C 21.973 0.011 1 866 186 79 THR N N 109.252 0.041 1 867 187 80 MET HA H 4.363 0.014 1 868 187 80 MET HB2 H 2.023 0.018 2 869 187 80 MET HB3 H 2.261 0.005 2 870 187 80 MET HG2 H 2.468 0.006 2 871 187 80 MET HG3 H 2.778 0.007 2 872 187 80 MET HE H 2.157 0.010 1 873 187 80 MET C C 177.679 0.000 1 874 187 80 MET CA C 57.876 0.032 1 875 187 80 MET CB C 33.117 0.028 1 876 187 80 MET CG C 32.110 0.047 1 877 187 80 MET CE C 18.106 0.036 1 878 188 81 ASP H H 8.652 0.005 1 879 188 81 ASP HA H 4.368 0.005 1 880 188 81 ASP HB2 H 2.546 0.014 2 881 188 81 ASP HB3 H 2.597 0.023 2 882 188 81 ASP C C 179.501 0.000 1 883 188 81 ASP CA C 57.575 0.005 1 884 188 81 ASP CB C 40.227 0.049 1 885 188 81 ASP N N 117.880 0.046 1 886 189 82 GLY H H 8.412 0.007 1 887 189 82 GLY HA2 H 3.853 0.004 2 888 189 82 GLY HA3 H 3.982 0.005 2 889 189 82 GLY C C 176.490 0.000 1 890 189 82 GLY CA C 46.539 0.077 1 891 189 82 GLY N N 109.464 0.073 1 892 190 83 ALA H H 8.152 0.010 1 893 190 83 ALA HA H 3.986 0.008 1 894 190 83 ALA HB H 1.491 0.007 1 895 190 83 ALA C C 178.869 0.000 1 896 190 83 ALA CA C 56.085 0.048 1 897 190 83 ALA CB C 17.869 0.077 1 898 190 83 ALA N N 128.198 0.074 1 899 191 84 ILE H H 8.324 0.010 1 900 191 84 ILE HA H 3.531 0.012 1 901 191 84 ILE HB H 1.891 0.020 1 902 191 84 ILE HG12 H 0.847 0.000 2 903 191 84 ILE HG13 H 1.926 0.000 2 904 191 84 ILE HG2 H 0.986 0.015 1 905 191 84 ILE HD1 H 0.869 0.024 1 906 191 84 ILE C C 177.441 0.000 1 907 191 84 ILE CA C 66.194 0.033 1 908 191 84 ILE CB C 38.635 0.074 1 909 191 84 ILE CG1 C 30.544 0.063 1 910 191 84 ILE CG2 C 17.226 0.090 1 911 191 84 ILE CD1 C 13.969 0.027 1 912 191 84 ILE N N 117.952 0.067 1 913 192 85 ALA H H 8.022 0.006 1 914 192 85 ALA HA H 4.068 0.005 1 915 192 85 ALA HB H 1.470 0.004 1 916 192 85 ALA C C 180.803 0.000 1 917 192 85 ALA CA C 55.359 0.048 1 918 192 85 ALA CB C 18.045 0.070 1 919 192 85 ALA N N 120.399 0.123 1 920 193 86 ALA H H 8.051 0.011 1 921 193 86 ALA HA H 4.012 0.012 1 922 193 86 ALA HB H 1.376 0.007 1 923 193 86 ALA C C 179.868 0.000 1 924 193 86 ALA CA C 54.745 0.082 1 925 193 86 ALA CB C 18.492 0.057 1 926 193 86 ALA N N 119.797 0.095 1 927 194 87 ALA H H 8.313 0.017 1 928 194 87 ALA HA H 3.353 0.011 1 929 194 87 ALA HB H 0.976 0.020 1 930 194 87 ALA C C 178.751 0.000 1 931 194 87 ALA CA C 54.911 0.063 1 932 194 87 ALA CB C 18.511 0.037 1 933 194 87 ALA N N 123.240 0.071 1 934 195 88 LEU H H 8.378 0.010 1 935 195 88 LEU HA H 4.107 0.006 1 936 195 88 LEU HB2 H 1.535 0.004 2 937 195 88 LEU HB3 H 1.889 0.008 2 938 195 88 LEU HG H 1.964 0.015 1 939 195 88 LEU HD1 H 0.971 0.027 2 940 195 88 LEU HD2 H 1.037 0.023 2 941 195 88 LEU C C 180.339 0.000 1 942 195 88 LEU CA C 57.877 0.074 1 943 195 88 LEU CB C 41.969 0.045 1 944 195 88 LEU CG C 27.236 0.026 1 945 195 88 LEU CD1 C 25.622 0.027 2 946 195 88 LEU CD2 C 23.562 0.023 2 947 195 88 LEU N N 118.643 0.071 1 948 196 89 LEU H H 7.335 0.011 1 949 196 89 LEU HA H 4.080 0.014 1 950 196 89 LEU HB2 H 1.555 0.013 2 951 196 89 LEU HB3 H 1.670 0.000 2 952 196 89 LEU HG H 1.626 0.006 1 953 196 89 LEU HD1 H 0.814 0.030 2 954 196 89 LEU HD2 H 0.843 0.025 2 955 196 89 LEU C C 178.619 0.000 1 956 196 89 LEU CA C 57.339 0.044 1 957 196 89 LEU CB C 42.229 0.090 1 958 196 89 LEU CG C 26.975 0.004 1 959 196 89 LEU CD1 C 23.856 0.000 2 960 196 89 LEU CD2 C 24.587 0.000 2 961 196 89 LEU N N 118.336 0.061 1 962 197 90 MET H H 7.729 0.007 1 963 197 90 MET HA H 3.982 0.008 1 964 197 90 MET HB2 H 1.134 0.008 2 965 197 90 MET HB3 H 1.403 0.008 2 966 197 90 MET HG2 H 1.871 0.014 2 967 197 90 MET HG3 H 2.053 0.006 2 968 197 90 MET HE H 1.857 0.001 1 969 197 90 MET C C 177.759 0.000 1 970 197 90 MET CA C 57.876 0.020 1 971 197 90 MET CB C 33.194 0.035 1 972 197 90 MET CG C 31.678 0.055 1 973 197 90 MET CE C 16.941 0.004 1 974 197 90 MET N N 117.277 0.038 1 975 198 91 PHE H H 8.456 0.004 1 976 198 91 PHE HA H 4.944 0.013 1 977 198 91 PHE HB2 H 2.770 0.019 2 978 198 91 PHE HB3 H 3.305 0.011 2 979 198 91 PHE HD1 H 6.749 0.009 1 980 198 91 PHE HD2 H 6.749 0.009 1 981 198 91 PHE HE1 H 6.989 0.010 1 982 198 91 PHE HE2 H 6.989 0.010 1 983 198 91 PHE C C 177.115 0.000 1 984 198 91 PHE CA C 55.856 0.025 1 985 198 91 PHE CB C 39.574 0.069 1 986 198 91 PHE N N 115.548 0.057 1 987 199 92 GLY H H 7.749 0.005 1 988 199 92 GLY HA2 H 4.033 0.002 2 989 199 92 GLY HA3 H 4.176 0.008 2 990 199 92 GLY C C 173.075 0.000 1 991 199 92 GLY CA C 45.553 0.094 1 992 199 92 GLY N N 109.069 0.036 1 993 200 93 ASP H H 8.210 0.004 1 994 200 93 ASP HA H 4.638 0.009 1 995 200 93 ASP HB2 H 2.666 0.013 1 996 200 93 ASP C C 176.560 0.000 1 997 200 93 ASP CA C 54.118 0.018 1 998 200 93 ASP CB C 41.866 0.040 1 999 200 93 ASP N N 118.668 0.065 1 1000 201 94 ALA H H 8.429 0.004 1 1001 201 94 ALA HA H 4.289 0.003 1 1002 201 94 ALA HB H 1.384 0.004 1 1003 201 94 ALA C C 178.526 0.000 1 1004 201 94 ALA CA C 52.902 0.040 1 1005 201 94 ALA CB C 19.244 0.058 1 1006 201 94 ALA N N 124.856 0.047 1 1007 202 95 GLY H H 8.532 0.003 1 1008 202 95 GLY HA2 H 3.933 0.006 1 1009 202 95 GLY HA3 H 3.933 0.006 1 1010 202 95 GLY C C 174.843 0.000 1 1011 202 95 GLY CA C 45.678 0.102 1 1012 202 95 GLY N N 107.934 0.026 1 1013 203 96 GLY H H 8.243 0.003 1 1014 203 96 GLY HA2 H 3.967 0.006 1 1015 203 96 GLY HA3 H 3.967 0.006 1 1016 203 96 GLY C C 174.419 0.000 1 1017 203 96 GLY CA C 45.279 0.080 1 1018 203 96 GLY N N 108.412 0.029 1 1019 204 97 GLY H H 8.211 0.002 1 1020 204 97 GLY HA2 H 4.052 0.001 2 1021 204 97 GLY HA3 H 4.071 0.015 2 1022 204 97 GLY CA C 44.703 0.092 1 1023 204 97 GLY N N 108.821 0.037 1 1024 205 98 PRO HA H 4.376 0.003 1 1025 205 98 PRO HB2 H 1.861 0.005 2 1026 205 98 PRO HB3 H 2.226 0.003 2 1027 205 98 PRO HG2 H 1.978 0.004 1 1028 205 98 PRO HG3 H 1.978 0.004 1 1029 205 98 PRO HD2 H 3.592 0.006 2 1030 205 98 PRO HD3 H 3.603 0.006 2 1031 205 98 PRO C C 177.144 0.000 1 1032 205 98 PRO CA C 63.273 0.035 1 1033 205 98 PRO CB C 32.186 0.035 1 1034 205 98 PRO CG C 27.345 0.031 1 1035 205 98 PRO CD C 49.854 0.027 1 1036 206 99 ARG H H 8.438 0.003 1 1037 206 99 ARG HA H 4.213 0.024 1 1038 206 99 ARG HB2 H 1.719 0.004 2 1039 206 99 ARG HB3 H 1.799 0.004 2 1040 206 99 ARG HG2 H 1.598 0.001 2 1041 206 99 ARG HG3 H 1.654 0.000 2 1042 206 99 ARG HD2 H 3.749 0.000 1 1043 206 99 ARG HD3 H 3.749 0.000 1 1044 206 99 ARG CA C 56.190 0.092 1 1045 206 99 ARG CB C 30.758 0.020 1 1046 206 99 ARG CG C 27.430 0.000 1 1047 206 99 ARG N N 121.053 0.065 1 1048 214 107 HIS HA H 4.550 0.002 1 1049 214 107 HIS HB2 H 3.058 0.004 1 1050 214 107 HIS HB3 H 3.058 0.004 1 1051 214 107 HIS C C 173.987 0.000 1 1052 214 107 HIS CA C 56.076 0.000 1 1053 214 107 HIS CB C 30.432 0.000 1 1054 215 108 HIS H H 8.081 0.017 1 1055 215 108 HIS CA C 57.433 0.000 1 1056 215 108 HIS CB C 30.519 0.000 1 1057 215 108 HIS N N 125.338 0.050 1 stop_ save_