data_27355 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the C-terminal P4 domain of AHNAK ; _BMRB_accession_number 27355 _BMRB_flat_file_name bmr27355.str _Entry_type original _Submission_date 2018-01-10 _Accession_date 2018-01-10 _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 Shishmarev Dmitry . . 2 Sundararaj Srinivasan . . 3 Casarotto Marco G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 325 "13C chemical shifts" 315 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-27 update BMRB 'update entry citation' 2018-04-18 original author 'original release' stop_ _Original_release_date 2018-01-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N backbone NMR chemical shift assignments of the C-terminal P4 domain of Ahnak ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29594929 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sundararaj Srinivasan . . 2 Shishmarev Dmitry . . 3 Lin Yiechang . . 4 Aditya Shouvik . . 5 Casarotto Marco G. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 253 _Page_last 257 _Year 2018 _Details . loop_ _Keyword Ahnak 'Cav1.2 modulation' NMR 'chemical shift index' 'resonance assignments' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AHNAK _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AHNAK $AHNAK 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_AHNAK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AHNAK _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MGSSHHHHHHLEVLFQGPGS GGEVSLEGGKVKGKHGKLKF GTFGGLGSKSKGHYEVTGSD DETGKLQGSGVSLASKKSRL SSSSSNDSGNKVGIQLPEVE LSVSTKKE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 LEU 12 GLU 13 VAL 14 LEU 15 PHE 16 GLN 17 GLY 18 PRO 19 GLY 20 SER 21 GLY 22 GLY 23 GLU 24 VAL 25 SER 26 LEU 27 GLU 28 GLY 29 GLY 30 LYS 31 VAL 32 LYS 33 GLY 34 LYS 35 HIS 36 GLY 37 LYS 38 LEU 39 LYS 40 PHE 41 GLY 42 THR 43 PHE 44 GLY 45 GLY 46 LEU 47 GLY 48 SER 49 LYS 50 SER 51 LYS 52 GLY 53 HIS 54 TYR 55 GLU 56 VAL 57 THR 58 GLY 59 SER 60 ASP 61 ASP 62 GLU 63 THR 64 GLY 65 LYS 66 LEU 67 GLN 68 GLY 69 SER 70 GLY 71 VAL 72 SER 73 LEU 74 ALA 75 SER 76 LYS 77 LYS 78 SER 79 ARG 80 LEU 81 SER 82 SER 83 SER 84 SER 85 SER 86 ASN 87 ASP 88 SER 89 GLY 90 ASN 91 LYS 92 VAL 93 GLY 94 ILE 95 GLN 96 LEU 97 PRO 98 GLU 99 VAL 100 GLU 101 LEU 102 SER 103 VAL 104 SER 105 THR 106 LYS 107 LYS 108 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $AHNAK Rat 10116 Eukaryota Metazoa Rattus norvegicus AHNAK 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 $AHNAK 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pJ411 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 $AHNAK 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' EDTA 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPNMR_Analysis _Saveframe_category software _Name CCPNMR_Analysis _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_15N_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_3D_15N_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-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 pH 6.5 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 water H 1 protons ppm 4.813 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D 15N TOCSY-HSQC' '3D 15N NOESY-HSQC' 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 AHNAK _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 10 10 HIS HA H 4.584 0.004 1 2 10 10 HIS HB2 H 3.127 0.002 1 3 10 10 HIS C C 174.731 0.000 1 4 10 10 HIS CA C 56.367 0.015 1 5 10 10 HIS CB C 29.823 0.011 1 6 11 11 LEU H H 8.292 0.001 1 7 11 11 LEU HA H 4.281 0.005 1 8 11 11 LEU HB2 H 1.553 0.004 1 9 11 11 LEU C C 177.023 0.012 1 10 11 11 LEU CA C 55.232 0.013 1 11 11 11 LEU CB C 42.349 0.051 1 12 11 11 LEU CG C 26.744 0.000 1 13 11 11 LEU CD1 C 24.831 0.000 2 14 11 11 LEU CD2 C 23.453 0.000 2 15 11 11 LEU N N 123.547 0.043 1 16 12 12 GLU H H 8.425 0.002 1 17 12 12 GLU HA H 4.264 0.008 1 18 12 12 GLU HB2 H 1.962 0.011 1 19 12 12 GLU HG2 H 2.223 0.000 1 20 12 12 GLU C C 176.357 0.013 1 21 12 12 GLU CA C 56.689 0.026 1 22 12 12 GLU CB C 30.183 0.011 1 23 12 12 GLU CG C 36.183 0.000 1 24 12 12 GLU N N 122.309 0.022 1 25 13 13 VAL H H 8.140 0.002 1 26 13 13 VAL HA H 4.041 0.009 1 27 13 13 VAL HB H 2.006 0.010 1 28 13 13 VAL HG1 H 0.878 0.011 1 29 13 13 VAL C C 175.900 0.004 1 30 13 13 VAL CA C 62.394 0.017 1 31 13 13 VAL CB C 32.648 0.021 1 32 13 13 VAL N N 121.573 0.021 1 33 14 14 LEU H H 8.237 0.002 1 34 14 14 LEU HA H 4.312 0.000 1 35 14 14 LEU HB2 H 1.496 0.012 1 36 14 14 LEU C C 176.848 0.011 1 37 14 14 LEU CA C 55.150 0.018 1 38 14 14 LEU CB C 42.429 0.050 1 39 14 14 LEU CG C 26.908 0.000 1 40 14 14 LEU CD1 C 23.413 0.000 1 41 14 14 LEU N N 125.656 0.035 1 42 15 15 PHE H H 8.255 0.002 1 43 15 15 PHE HA H 4.581 0.009 1 44 15 15 PHE HB2 H 3.057 0.002 1 45 15 15 PHE C C 175.429 0.021 1 46 15 15 PHE CA C 57.923 0.045 1 47 15 15 PHE CB C 39.542 0.050 1 48 15 15 PHE N N 121.428 0.065 1 49 16 16 GLN H H 8.265 0.002 1 50 16 16 GLN HA H 4.344 0.002 1 51 16 16 GLN HB2 H 2.066 0.003 2 52 16 16 GLN HB3 H 1.883 0.002 2 53 16 16 GLN HG2 H 2.254 0.004 1 54 16 16 GLN C C 175.594 0.001 1 55 16 16 GLN CA C 55.446 0.005 1 56 16 16 GLN CB C 29.847 0.008 1 57 16 16 GLN CG C 33.740 0.000 1 58 16 16 GLN N N 122.763 0.023 1 59 17 17 GLY H H 7.858 0.002 1 60 17 17 GLY HA2 H 4.033 0.006 1 61 17 17 GLY C C 171.833 0.000 1 62 17 17 GLY CA C 44.590 0.000 1 63 17 17 GLY N N 109.718 0.025 1 64 18 18 PRO HA H 4.443 0.006 1 65 18 18 PRO HB2 H 1.980 0.008 2 66 18 18 PRO HB3 H 2.286 0.003 2 67 18 18 PRO HG2 H 2.037 0.013 1 68 18 18 PRO HD2 H 3.656 0.007 1 69 18 18 PRO C C 177.873 0.000 1 70 18 18 PRO CA C 63.598 0.091 1 71 18 18 PRO CB C 32.051 0.048 1 72 18 18 PRO CG C 27.199 0.052 1 73 18 18 PRO CD C 49.915 0.137 1 74 19 19 GLY H H 8.638 0.003 1 75 19 19 GLY HA2 H 3.998 0.003 1 76 19 19 GLY C C 174.559 0.002 1 77 19 19 GLY CA C 45.373 0.012 1 78 19 19 GLY N N 110.015 0.022 1 79 20 20 SER H H 8.271 0.001 1 80 20 20 SER HA H 4.441 0.002 1 81 20 20 SER HB2 H 3.876 0.005 1 82 20 20 SER C C 175.279 0.001 1 83 20 20 SER CA C 58.660 0.006 1 84 20 20 SER CB C 64.046 0.019 1 85 20 20 SER N N 115.700 0.019 1 86 21 21 GLY H H 8.601 0.002 1 87 21 21 GLY HA2 H 3.983 0.004 1 88 21 21 GLY C C 174.742 0.003 1 89 21 21 GLY CA C 45.514 0.020 1 90 21 21 GLY N N 111.075 0.015 1 91 22 22 GLY H H 8.260 0.002 1 92 22 22 GLY HA2 H 3.945 0.005 1 93 22 22 GLY C C 174.136 0.000 1 94 22 22 GLY CA C 45.170 0.003 1 95 22 22 GLY N N 108.684 0.030 1 96 23 23 GLU H H 8.424 0.002 1 97 23 23 GLU HA H 4.301 0.003 1 98 23 23 GLU HB2 H 1.968 0.015 1 99 23 23 GLU HG2 H 2.233 0.000 1 100 23 23 GLU C C 176.693 0.002 1 101 23 23 GLU CA C 56.725 0.019 1 102 23 23 GLU CB C 30.179 0.018 1 103 23 23 GLU N N 120.913 0.025 1 104 24 24 VAL H H 8.242 0.002 1 105 24 24 VAL HA H 4.142 0.000 1 106 24 24 VAL HB H 2.044 0.013 1 107 24 24 VAL HG1 H 0.905 0.003 1 108 24 24 VAL C C 176.136 0.001 1 109 24 24 VAL CA C 62.356 0.013 1 110 24 24 VAL CB C 32.833 0.028 1 111 24 24 VAL N N 121.300 0.029 1 112 25 25 SER H H 8.436 0.003 1 113 25 25 SER HA H 4.469 0.003 1 114 25 25 SER HB2 H 3.835 0.007 1 115 25 25 SER C C 174.697 0.003 1 116 25 25 SER CA C 58.090 0.036 1 117 25 25 SER CB C 63.929 0.002 1 118 25 25 SER N N 119.656 0.025 1 119 26 26 LEU H H 8.459 0.002 1 120 26 26 LEU HA H 4.388 0.004 1 121 26 26 LEU HB2 H 1.619 0.005 1 122 26 26 LEU C C 177.723 0.000 1 123 26 26 LEU CA C 55.368 0.026 1 124 26 26 LEU CB C 42.397 0.010 1 125 26 26 LEU CG C 26.838 0.000 1 126 26 26 LEU CD1 C 23.365 0.000 2 127 26 26 LEU CD2 C 24.975 0.000 2 128 26 26 LEU N N 125.072 0.014 1 129 27 27 GLU H H 8.439 0.002 1 130 27 27 GLU HA H 4.268 0.000 1 131 27 27 GLU HB2 H 1.964 0.004 1 132 27 27 GLU HG2 H 2.226 0.000 1 133 27 27 GLU C C 177.234 0.001 1 134 27 27 GLU CA C 56.889 0.009 1 135 27 27 GLU CB C 30.072 0.007 1 136 27 27 GLU N N 121.167 0.021 1 137 28 28 GLY H H 8.470 0.001 1 138 28 28 GLY HA2 H 3.946 0.000 1 139 28 28 GLY C C 174.962 0.000 1 140 28 28 GLY CA C 45.512 0.001 1 141 28 28 GLY N N 110.223 0.005 1 142 29 29 GLY H H 8.281 0.002 1 143 29 29 GLY HA2 H 3.950 0.005 1 144 29 29 GLY C C 174.223 0.001 1 145 29 29 GLY CA C 45.392 0.006 1 146 29 29 GLY N N 108.465 0.042 1 147 30 30 LYS H H 8.113 0.002 1 148 30 30 LYS HA H 4.335 0.003 1 149 30 30 LYS HB2 H 1.769 0.001 1 150 30 30 LYS HG2 H 1.412 0.000 1 151 30 30 LYS C C 176.689 0.006 1 152 30 30 LYS CA C 56.526 0.015 1 153 30 30 LYS CB C 33.075 0.040 1 154 30 30 LYS N N 120.556 0.009 1 155 31 31 VAL H H 8.153 0.003 1 156 31 31 VAL HA H 4.084 0.003 1 157 31 31 VAL HB H 2.016 0.002 1 158 31 31 VAL HG1 H 0.918 0.013 1 159 31 31 VAL C C 176.159 0.015 1 160 31 31 VAL CA C 62.395 0.004 1 161 31 31 VAL CB C 32.673 0.012 1 162 31 31 VAL N N 121.221 0.011 1 163 32 32 LYS H H 8.479 0.002 1 164 32 32 LYS HA H 4.309 0.003 1 165 32 32 LYS HB2 H 1.775 0.008 1 166 32 32 LYS HG2 H 1.441 0.000 1 167 32 32 LYS C C 177.027 0.001 1 168 32 32 LYS CA C 56.601 0.011 1 169 32 32 LYS CB C 33.030 0.024 1 170 32 32 LYS N N 125.862 0.040 1 171 33 33 GLY H H 8.466 0.002 1 172 33 33 GLY HA2 H 3.939 0.006 1 173 33 33 GLY C C 174.063 0.009 1 174 33 33 GLY CA C 45.210 0.008 1 175 33 33 GLY N N 110.363 0.045 1 176 34 34 LYS H H 8.253 0.002 1 177 34 34 LYS HA H 4.255 0.005 1 178 34 34 LYS HB2 H 1.683 0.008 1 179 34 34 LYS C C 176.627 0.001 1 180 34 34 LYS CA C 56.479 0.011 1 181 34 34 LYS CB C 33.007 0.039 1 182 34 34 LYS CG C 24.601 0.000 1 183 34 34 LYS CD C 29.025 0.000 1 184 34 34 LYS N N 120.905 0.034 1 185 35 35 HIS H H 8.464 0.002 1 186 35 35 HIS HA H 4.647 0.015 1 187 35 35 HIS HB2 H 3.157 0.023 1 188 35 35 HIS C C 175.665 0.001 1 189 35 35 HIS CA C 56.123 0.009 1 190 35 35 HIS CB C 30.195 0.034 1 191 35 35 HIS N N 119.844 0.025 1 192 36 36 GLY H H 8.452 0.002 1 193 36 36 GLY HA2 H 3.948 0.007 1 194 36 36 GLY C C 174.038 0.005 1 195 36 36 GLY CA C 45.426 0.031 1 196 36 36 GLY N N 110.092 0.024 1 197 37 37 LYS H H 8.294 0.001 1 198 37 37 LYS HA H 4.313 0.005 1 199 37 37 LYS HB2 H 1.766 0.016 1 200 37 37 LYS HG2 H 1.402 0.000 1 201 37 37 LYS C C 176.692 0.002 1 202 37 37 LYS CA C 56.480 0.021 1 203 37 37 LYS CB C 33.032 0.013 1 204 37 37 LYS N N 121.102 0.014 1 205 38 38 LEU H H 8.252 0.002 1 206 38 38 LEU HA H 4.313 0.004 1 207 38 38 LEU HB2 H 1.601 0.007 1 208 38 38 LEU C C 177.133 0.005 1 209 38 38 LEU CA C 55.240 0.017 1 210 38 38 LEU CB C 42.334 0.022 1 211 38 38 LEU N N 123.172 0.045 1 212 39 39 LYS H H 8.245 0.002 1 213 39 39 LYS HA H 4.229 0.014 1 214 39 39 LYS HB2 H 1.642 0.003 1 215 39 39 LYS HG2 H 1.224 0.000 1 216 39 39 LYS C C 176.104 0.001 1 217 39 39 LYS CA C 56.385 0.044 1 218 39 39 LYS CB C 33.091 0.001 1 219 39 39 LYS N N 122.290 0.021 1 220 40 40 PHE H H 8.282 0.002 1 221 40 40 PHE HA H 4.630 0.013 1 222 40 40 PHE HB2 H 3.065 0.004 1 223 40 40 PHE C C 176.196 0.000 1 224 40 40 PHE CA C 57.921 0.041 1 225 40 40 PHE CB C 39.829 0.019 1 226 40 40 PHE N N 121.216 0.015 1 227 41 41 GLY H H 8.321 0.002 1 228 41 41 GLY HA2 H 3.908 0.004 1 229 41 41 GLY C C 174.083 0.001 1 230 41 41 GLY CA C 45.302 0.004 1 231 41 41 GLY N N 110.443 0.020 1 232 42 42 THR H H 8.001 0.002 1 233 42 42 THR HA H 4.285 0.004 1 234 42 42 THR HB H 4.112 0.007 1 235 42 42 THR HG2 H 1.082 0.001 1 236 42 42 THR C C 174.493 0.001 1 237 42 42 THR CA C 61.997 0.073 1 238 42 42 THR CB C 70.031 0.074 1 239 42 42 THR CG2 C 21.538 0.012 1 240 42 42 THR N N 113.534 0.025 1 241 43 43 PHE H H 8.406 0.002 1 242 43 43 PHE HA H 4.638 0.010 1 243 43 43 PHE HB2 H 3.084 0.007 1 244 43 43 PHE C C 176.338 0.002 1 245 43 43 PHE CA C 58.038 0.010 1 246 43 43 PHE CB C 39.532 0.026 1 247 43 43 PHE N N 122.579 0.019 1 248 44 44 GLY H H 8.392 0.002 1 249 44 44 GLY HA2 H 3.891 0.008 1 250 44 44 GLY C C 174.557 0.000 1 251 44 44 GLY CA C 45.449 0.019 1 252 44 44 GLY N N 111.081 0.012 1 253 45 45 GLY H H 7.959 0.002 1 254 45 45 GLY HA2 H 3.930 0.007 1 255 45 45 GLY C C 174.359 0.000 1 256 45 45 GLY CA C 45.175 0.032 1 257 45 45 GLY N N 108.346 0.013 1 258 46 46 LEU H H 8.264 0.001 1 259 46 46 LEU HA H 4.326 0.004 1 260 46 46 LEU HB2 H 1.633 0.012 1 261 46 46 LEU C C 178.249 0.000 1 262 46 46 LEU CA C 55.514 0.014 1 263 46 46 LEU CB C 42.365 0.011 1 264 46 46 LEU CG C 26.794 0.000 1 265 46 46 LEU CD1 C 24.898 0.000 2 266 46 46 LEU CD2 C 23.394 0.000 2 267 46 46 LEU N N 121.698 0.047 1 268 47 47 GLY H H 8.540 0.002 1 269 47 47 GLY HA2 H 3.962 0.003 1 270 47 47 GLY C C 174.472 0.003 1 271 47 47 GLY CA C 45.452 0.013 1 272 47 47 GLY N N 109.825 0.017 1 273 48 48 SER H H 8.212 0.002 1 274 48 48 SER HA H 4.404 0.011 1 275 48 48 SER HB2 H 3.864 0.003 1 276 48 48 SER C C 174.941 0.003 1 277 48 48 SER CA C 58.608 0.028 1 278 48 48 SER CB C 63.934 0.014 1 279 48 48 SER N N 115.763 0.032 1 280 49 49 LYS H H 8.412 0.003 1 281 49 49 LYS HA H 4.346 0.003 1 282 49 49 LYS HB2 H 1.794 0.012 1 283 49 49 LYS C C 176.808 0.001 1 284 49 49 LYS CA C 56.612 0.006 1 285 49 49 LYS CB C 32.753 0.019 1 286 49 49 LYS N N 122.992 0.024 1 287 50 50 SER H H 8.259 0.002 1 288 50 50 SER HA H 4.425 0.001 1 289 50 50 SER HB2 H 3.862 0.002 1 290 50 50 SER C C 174.637 0.003 1 291 50 50 SER CA C 58.511 0.009 1 292 50 50 SER CB C 63.915 0.019 1 293 50 50 SER N N 116.617 0.018 1 294 51 51 LYS H H 8.382 0.002 1 295 51 51 LYS HA H 4.309 0.006 1 296 51 51 LYS HB2 H 1.789 0.002 1 297 51 51 LYS C C 177.036 0.000 1 298 51 51 LYS CA C 56.711 0.023 1 299 51 51 LYS CB C 32.916 0.026 1 300 51 51 LYS N N 123.165 0.026 1 301 52 52 GLY H H 8.393 0.002 1 302 52 52 GLY HA2 H 3.871 0.005 1 303 52 52 GLY C C 173.667 0.002 1 304 52 52 GLY CA C 45.222 0.013 1 305 52 52 GLY N N 109.547 0.012 1 306 53 53 HIS H H 8.178 0.003 1 307 53 53 HIS HA H 4.583 0.009 1 308 53 53 HIS HB2 H 3.048 0.005 1 309 53 53 HIS C C 174.491 0.002 1 310 53 53 HIS CA C 55.866 0.020 1 311 53 53 HIS CB C 30.039 0.041 1 312 53 53 HIS N N 118.961 0.024 1 313 54 54 TYR H H 8.177 0.002 1 314 54 54 TYR HA H 4.543 0.002 1 315 54 54 TYR HB2 H 2.875 0.002 2 316 54 54 TYR HB3 H 3.008 0.001 2 317 54 54 TYR C C 175.312 0.002 1 318 54 54 TYR CA C 57.901 0.029 1 319 54 54 TYR CB C 38.885 0.041 1 320 54 54 TYR N N 121.722 0.019 1 321 55 55 GLU H H 8.343 0.002 1 322 55 55 GLU HA H 4.297 0.002 1 323 55 55 GLU HB2 H 1.880 0.009 1 324 55 55 GLU HG2 H 2.188 0.000 1 325 55 55 GLU C C 175.952 0.001 1 326 55 55 GLU CA C 56.325 0.065 1 327 55 55 GLU CB C 30.552 0.029 1 328 55 55 GLU N N 123.002 0.027 1 329 56 56 VAL H H 8.270 0.002 1 330 56 56 VAL HA H 4.172 0.008 1 331 56 56 VAL HB H 2.083 0.008 1 332 56 56 VAL HG1 H 0.935 0.004 1 333 56 56 VAL C C 176.493 0.002 1 334 56 56 VAL CA C 62.391 0.009 1 335 56 56 VAL CB C 32.701 0.024 1 336 56 56 VAL N N 121.749 0.020 1 337 57 57 THR H H 8.345 0.002 1 338 57 57 THR HA H 4.380 0.008 1 339 57 57 THR HB H 4.219 0.004 1 340 57 57 THR HG2 H 1.214 0.000 1 341 57 57 THR C C 175.110 0.001 1 342 57 57 THR CA C 62.094 0.038 1 343 57 57 THR CB C 70.154 0.014 1 344 57 57 THR CG2 C 21.526 0.000 1 345 57 57 THR N N 118.028 0.033 1 346 58 58 GLY H H 8.488 0.002 1 347 58 58 GLY HA2 H 4.018 0.003 1 348 58 58 GLY C C 174.173 0.000 1 349 58 58 GLY CA C 45.392 0.016 1 350 58 58 GLY N N 111.609 0.010 1 351 59 59 SER H H 8.303 0.002 1 352 59 59 SER HA H 4.481 0.006 1 353 59 59 SER HB2 H 3.864 0.006 1 354 59 59 SER C C 174.500 0.000 1 355 59 59 SER CA C 58.316 0.007 1 356 59 59 SER CB C 64.126 0.015 1 357 59 59 SER N N 115.689 0.013 1 358 60 60 ASP H H 8.521 0.002 1 359 60 60 ASP HA H 4.618 0.008 1 360 60 60 ASP HB2 H 2.671 0.011 1 361 60 60 ASP C C 176.107 0.000 1 362 60 60 ASP CA C 54.583 0.021 1 363 60 60 ASP CB C 41.139 0.018 1 364 60 60 ASP N N 122.411 0.026 1 365 61 61 ASP H H 8.263 0.002 1 366 61 61 ASP HA H 4.580 0.006 1 367 61 61 ASP HB2 H 2.677 0.005 1 368 61 61 ASP C C 176.763 0.002 1 369 61 61 ASP CA C 54.627 0.019 1 370 61 61 ASP CB C 41.243 0.047 1 371 61 61 ASP N N 120.352 0.027 1 372 62 62 GLU H H 8.502 0.002 1 373 62 62 GLU HA H 4.285 0.016 1 374 62 62 GLU HB2 H 2.030 0.022 1 375 62 62 GLU HG2 H 2.238 0.004 1 376 62 62 GLU C C 177.448 0.001 1 377 62 62 GLU CA C 57.221 0.018 1 378 62 62 GLU CB C 29.939 0.006 1 379 62 62 GLU CG C 36.296 0.000 1 380 62 62 GLU N N 121.440 0.015 1 381 63 63 THR H H 8.265 0.002 1 382 63 63 THR HA H 4.228 0.008 1 383 63 63 THR HG2 H 1.230 0.003 1 384 63 63 THR C C 175.925 0.001 1 385 63 63 THR CA C 63.438 0.081 1 386 63 63 THR CB C 69.630 0.021 1 387 63 63 THR CG2 C 21.654 0.005 1 388 63 63 THR N N 114.120 0.019 1 389 64 64 GLY H H 8.433 0.002 1 390 64 64 GLY HA2 H 3.956 0.008 1 391 64 64 GLY C C 174.576 0.001 1 392 64 64 GLY CA C 45.750 0.008 1 393 64 64 GLY N N 111.149 0.022 1 394 65 65 LYS H H 7.974 0.002 1 395 65 65 LYS HA H 4.281 0.005 1 396 65 65 LYS HB2 H 1.784 0.005 1 397 65 65 LYS HG2 H 1.408 0.000 1 398 65 65 LYS HE2 H 2.972 0.000 1 399 65 65 LYS C C 176.976 0.001 1 400 65 65 LYS CA C 56.731 0.011 1 401 65 65 LYS CB C 32.960 0.012 1 402 65 65 LYS N N 120.508 0.030 1 403 66 66 LEU H H 8.254 0.003 1 404 66 66 LEU HA H 4.332 0.004 1 405 66 66 LEU HB2 H 1.632 0.010 1 406 66 66 LEU C C 177.615 0.002 1 407 66 66 LEU CA C 55.399 0.033 1 408 66 66 LEU CB C 42.069 0.058 1 409 66 66 LEU N N 122.448 0.047 1 410 67 67 GLN H H 8.370 0.002 1 411 67 67 GLN HA H 4.310 0.008 1 412 67 67 GLN HB2 H 2.031 0.023 1 413 67 67 GLN HG2 H 2.372 0.000 1 414 67 67 GLN C C 176.597 0.002 1 415 67 67 GLN CA C 56.133 0.001 1 416 67 67 GLN CB C 29.344 0.050 1 417 67 67 GLN N N 121.099 0.030 1 418 68 68 GLY H H 8.461 0.003 1 419 68 68 GLY HA2 H 4.008 0.007 1 420 68 68 GLY C C 174.354 0.004 1 421 68 68 GLY CA C 45.441 0.011 1 422 68 68 GLY N N 110.261 0.028 1 423 69 69 SER H H 8.337 0.002 1 424 69 69 SER HA H 4.443 0.005 1 425 69 69 SER HB2 H 3.908 0.005 1 426 69 69 SER C C 175.292 0.003 1 427 69 69 SER CA C 58.649 0.004 1 428 69 69 SER CB C 63.973 0.011 1 429 69 69 SER N N 115.707 0.023 1 430 70 70 GLY H H 8.561 0.003 1 431 70 70 GLY HA2 H 3.986 0.004 1 432 70 70 GLY C C 174.283 0.002 1 433 70 70 GLY CA C 45.497 0.003 1 434 70 70 GLY N N 111.102 0.019 1 435 71 71 VAL H H 7.947 0.002 1 436 71 71 VAL HA H 4.181 0.024 1 437 71 71 VAL HB H 2.086 0.035 1 438 71 71 VAL HG1 H 0.910 0.008 1 439 71 71 VAL C C 176.361 0.000 1 440 71 71 VAL CA C 62.374 0.010 1 441 71 71 VAL CB C 32.737 0.018 1 442 71 71 VAL N N 119.265 0.036 1 443 72 72 SER H H 8.423 0.002 1 444 72 72 SER HA H 4.472 0.029 1 445 72 72 SER HB2 H 3.880 0.002 1 446 72 72 SER C C 174.915 0.014 1 447 72 72 SER CA C 58.285 0.033 1 448 72 72 SER CB C 63.890 0.017 1 449 72 72 SER N N 119.212 0.037 1 450 73 73 LEU H H 8.409 0.002 1 451 73 73 LEU HA H 4.308 0.006 1 452 73 73 LEU HB2 H 1.629 0.007 1 453 73 73 LEU C C 177.632 0.001 1 454 73 73 LEU CA C 55.566 0.015 1 455 73 73 LEU CB C 42.202 0.033 1 456 73 73 LEU N N 124.997 0.040 1 457 74 74 ALA H H 8.262 0.002 1 458 74 74 ALA HA H 4.270 0.009 1 459 74 74 ALA HB H 1.386 0.004 1 460 74 74 ALA C C 178.199 0.002 1 461 74 74 ALA CA C 53.010 0.033 1 462 74 74 ALA CB C 19.017 0.016 1 463 74 74 ALA N N 124.015 0.019 1 464 75 75 SER H H 8.183 0.002 1 465 75 75 SER HA H 4.382 0.000 1 466 75 75 SER HB2 H 3.897 0.009 1 467 75 75 SER C C 174.999 0.005 1 468 75 75 SER CA C 58.639 0.019 1 469 75 75 SER CB C 63.851 0.007 1 470 75 75 SER N N 114.784 0.019 1 471 76 76 LYS H H 8.281 0.002 1 472 76 76 LYS HA H 4.292 0.002 1 473 76 76 LYS HB2 H 1.823 0.002 1 474 76 76 LYS C C 176.949 0.006 1 475 76 76 LYS CA C 56.767 0.001 1 476 76 76 LYS CB C 32.793 0.012 1 477 76 76 LYS N N 123.320 0.020 1 478 77 77 LYS H H 8.276 0.002 1 479 77 77 LYS HA H 4.307 0.015 1 480 77 77 LYS HB2 H 1.804 0.005 1 481 77 77 LYS C C 176.944 0.000 1 482 77 77 LYS CA C 56.748 0.010 1 483 77 77 LYS CB C 32.947 0.022 1 484 77 77 LYS N N 121.868 0.024 1 485 78 78 SER H H 8.300 0.002 1 486 78 78 SER HA H 4.421 0.013 1 487 78 78 SER HB2 H 3.879 0.012 1 488 78 78 SER C C 174.719 0.014 1 489 78 78 SER CA C 58.581 0.024 1 490 78 78 SER CB C 63.916 0.027 1 491 78 78 SER N N 116.971 0.019 1 492 79 79 ARG H H 8.394 0.002 1 493 79 79 ARG HA H 4.341 0.010 1 494 79 79 ARG HB2 H 1.810 0.025 2 495 79 79 ARG HB3 H 1.884 0.000 2 496 79 79 ARG HG2 H 1.634 0.003 1 497 79 79 ARG HD2 H 3.195 0.001 1 498 79 79 ARG C C 176.473 0.004 1 499 79 79 ARG CA C 56.499 0.030 1 500 79 79 ARG CB C 30.683 0.077 1 501 79 79 ARG CG C 27.120 0.053 1 502 79 79 ARG CD C 43.380 0.015 1 503 79 79 ARG N N 123.090 0.077 1 504 80 80 LEU H H 8.263 0.002 1 505 80 80 LEU HA H 4.370 0.013 1 506 80 80 LEU HB2 H 1.635 0.010 1 507 80 80 LEU C C 177.656 0.011 1 508 80 80 LEU CA C 55.346 0.042 1 509 80 80 LEU CB C 42.361 0.013 1 510 80 80 LEU N N 122.790 0.029 1 511 81 81 SER H H 8.329 0.002 1 512 81 81 SER HA H 4.468 0.000 1 513 81 81 SER HB2 H 3.897 0.000 1 514 81 81 SER C C 174.761 0.000 1 515 81 81 SER CA C 58.413 0.000 1 516 81 81 SER CB C 63.890 0.000 1 517 81 81 SER N N 116.653 0.020 1 518 83 83 SER HA H 4.511 0.000 1 519 83 83 SER HB2 H 3.903 0.005 1 520 83 83 SER CA C 58.501 0.000 1 521 83 83 SER CB C 63.917 0.000 1 522 84 84 SER H H 8.402 0.001 1 523 84 84 SER HA H 4.512 0.008 1 524 84 84 SER HB2 H 3.901 0.008 1 525 84 84 SER C C 174.736 0.001 1 526 84 84 SER CA C 58.519 0.009 1 527 84 84 SER CB C 63.911 0.026 1 528 84 84 SER N N 117.830 0.006 1 529 85 85 SER H H 8.376 0.001 1 530 85 85 SER HA H 4.461 0.000 1 531 85 85 SER HB2 H 3.876 0.005 1 532 85 85 SER C C 174.457 0.002 1 533 85 85 SER CA C 58.612 0.027 1 534 85 85 SER CB C 63.876 0.008 1 535 85 85 SER N N 117.706 0.006 1 536 86 86 ASN H H 8.465 0.002 1 537 86 86 ASN HA H 4.756 0.025 1 538 86 86 ASN HB2 H 2.812 0.003 1 539 86 86 ASN C C 175.090 0.000 1 540 86 86 ASN CA C 53.520 0.018 1 541 86 86 ASN CB C 38.903 0.016 1 542 86 86 ASN N N 120.691 0.026 1 543 87 87 ASP H H 8.299 0.002 1 544 87 87 ASP HA H 4.646 0.014 1 545 87 87 ASP HB2 H 2.690 0.004 1 546 87 87 ASP C C 176.651 0.005 1 547 87 87 ASP CA C 54.540 0.028 1 548 87 87 ASP CB C 41.246 0.035 1 549 87 87 ASP N N 121.029 0.018 1 550 88 88 SER H H 8.348 0.002 1 551 88 88 SER HA H 4.391 0.007 1 552 88 88 SER HB2 H 3.922 0.006 1 553 88 88 SER C C 175.382 0.002 1 554 88 88 SER CA C 59.209 0.037 1 555 88 88 SER CB C 63.853 0.009 1 556 88 88 SER N N 116.493 0.031 1 557 89 89 GLY H H 8.482 0.002 1 558 89 89 GLY HA2 H 3.956 0.006 1 559 89 89 GLY C C 174.104 0.000 1 560 89 89 GLY CA C 45.508 0.016 1 561 89 89 GLY N N 110.518 0.045 1 562 90 90 ASN H H 8.225 0.002 1 563 90 90 ASN HA H 4.724 0.038 1 564 90 90 ASN HB2 H 2.781 0.003 1 565 90 90 ASN C C 175.300 0.004 1 566 90 90 ASN CA C 53.332 0.017 1 567 90 90 ASN CB C 38.848 0.011 1 568 90 90 ASN N N 118.651 0.008 1 569 91 91 LYS H H 8.339 0.002 1 570 91 91 LYS HA H 4.352 0.002 1 571 91 91 LYS HB2 H 1.774 0.000 1 572 91 91 LYS HG2 H 1.417 0.000 1 573 91 91 LYS C C 176.576 0.001 1 574 91 91 LYS CA C 56.451 0.009 1 575 91 91 LYS CB C 32.902 0.014 1 576 91 91 LYS N N 121.895 0.014 1 577 92 92 VAL H H 8.139 0.002 1 578 92 92 VAL HA H 4.102 0.004 1 579 92 92 VAL HB H 2.073 0.001 1 580 92 92 VAL HG1 H 0.933 0.000 1 581 92 92 VAL C C 176.689 0.001 1 582 92 92 VAL CA C 62.547 0.009 1 583 92 92 VAL CB C 32.706 0.031 1 584 92 92 VAL N N 121.076 0.005 1 585 93 93 GLY H H 8.483 0.001 1 586 93 93 GLY HA2 H 3.948 0.004 1 587 93 93 GLY C C 173.914 0.000 1 588 93 93 GLY CA C 45.252 0.052 1 589 93 93 GLY N N 112.693 0.019 1 590 94 94 ILE H H 7.973 0.003 1 591 94 94 ILE HA H 4.157 0.005 1 592 94 94 ILE HB H 1.821 0.010 1 593 94 94 ILE HG12 H 1.148 0.002 2 594 94 94 ILE HG13 H 1.436 0.016 2 595 94 94 ILE HG2 H 0.872 0.003 1 596 94 94 ILE HD1 H 0.849 0.004 1 597 94 94 ILE C C 176.044 0.001 1 598 94 94 ILE CA C 60.998 0.051 1 599 94 94 ILE CB C 38.922 0.061 1 600 94 94 ILE CG1 C 27.145 0.082 1 601 94 94 ILE CG2 C 17.462 0.075 1 602 94 94 ILE CD1 C 13.011 0.086 1 603 94 94 ILE N N 120.221 0.063 1 604 95 95 GLN H H 8.500 0.002 1 605 95 95 GLN HA H 4.370 0.005 1 606 95 95 GLN HB2 H 1.978 0.013 1 607 95 95 GLN HG2 H 2.324 0.007 1 608 95 95 GLN C C 175.438 0.001 1 609 95 95 GLN CA C 55.303 0.013 1 610 95 95 GLN CB C 29.538 0.005 1 611 95 95 GLN CG C 33.722 0.000 1 612 95 95 GLN N N 125.088 0.039 1 613 96 96 LEU H H 8.440 0.002 1 614 96 96 LEU HA H 4.594 0.002 1 615 96 96 LEU HB2 H 1.596 0.012 1 616 96 96 LEU HD1 H 0.933 0.000 2 617 96 96 LEU HD2 H 0.902 0.000 2 618 96 96 LEU C C 175.223 0.000 1 619 96 96 LEU CA C 53.128 0.054 1 620 96 96 LEU CB C 41.540 0.010 1 621 96 96 LEU N N 126.220 0.042 1 622 97 97 PRO HA H 4.412 0.006 1 623 97 97 PRO HB2 H 2.294 0.006 2 624 97 97 PRO HB3 H 1.888 0.006 2 625 97 97 PRO HG2 H 2.024 0.004 1 626 97 97 PRO HD2 H 3.647 0.009 2 627 97 97 PRO HD3 H 3.817 0.007 2 628 97 97 PRO C C 176.903 0.000 1 629 97 97 PRO CA C 63.200 0.080 1 630 97 97 PRO CB C 32.083 0.048 1 631 97 97 PRO CG C 27.419 0.081 1 632 97 97 PRO CD C 50.587 0.085 1 633 98 98 GLU H H 8.537 0.002 1 634 98 98 GLU HA H 4.248 0.013 1 635 98 98 GLU HB2 H 1.956 0.009 1 636 98 98 GLU HG2 H 2.263 0.012 1 637 98 98 GLU C C 176.746 0.000 1 638 98 98 GLU CA C 56.793 0.013 1 639 98 98 GLU CB C 30.163 0.008 1 640 98 98 GLU N N 121.249 0.015 1 641 99 99 VAL H H 8.146 0.003 1 642 99 99 VAL HA H 4.088 0.011 1 643 99 99 VAL HB H 2.050 0.005 1 644 99 99 VAL HG1 H 0.924 0.008 1 645 99 99 VAL C C 176.047 0.007 1 646 99 99 VAL CA C 62.382 0.008 1 647 99 99 VAL CB C 32.836 0.023 1 648 99 99 VAL CG1 C 20.762 0.000 1 649 99 99 VAL N N 121.113 0.045 1 650 100 100 GLU H H 8.464 0.002 1 651 100 100 GLU HA H 4.280 0.011 1 652 100 100 GLU HB2 H 1.946 0.000 2 653 100 100 GLU HB3 H 1.990 0.006 2 654 100 100 GLU HG2 H 2.233 0.007 1 655 100 100 GLU C C 176.412 0.001 1 656 100 100 GLU CA C 56.588 0.001 1 657 100 100 GLU CB C 30.253 0.011 1 658 100 100 GLU CG C 36.274 0.000 1 659 100 100 GLU N N 124.859 0.044 1 660 101 101 LEU H H 8.350 0.002 1 661 101 101 LEU HA H 4.354 0.001 1 662 101 101 LEU HB2 H 1.627 0.007 1 663 101 101 LEU C C 177.543 0.005 1 664 101 101 LEU CA C 55.311 0.019 1 665 101 101 LEU CB C 42.442 0.048 1 666 101 101 LEU CG C 26.798 0.000 1 667 101 101 LEU CD1 C 24.860 0.000 2 668 101 101 LEU CD2 C 23.439 0.000 2 669 101 101 LEU N N 124.142 0.026 1 670 102 102 SER H H 8.359 0.002 1 671 102 102 SER HA H 4.465 0.009 1 672 102 102 SER HB2 H 3.867 0.004 1 673 102 102 SER C C 174.651 0.003 1 674 102 102 SER CA C 58.287 0.030 1 675 102 102 SER CB C 63.791 0.014 1 676 102 102 SER N N 116.949 0.026 1 677 103 103 VAL H H 8.154 0.002 1 678 103 103 VAL HA H 4.140 0.010 1 679 103 103 VAL HB H 2.070 0.011 1 680 103 103 VAL HG1 H 0.924 0.011 1 681 103 103 VAL C C 176.373 0.011 1 682 103 103 VAL CA C 62.354 0.052 1 683 103 103 VAL CB C 32.734 0.018 1 684 103 103 VAL N N 121.522 0.029 1 685 104 104 SER H H 8.449 0.002 1 686 104 104 SER HA H 4.527 0.001 1 687 104 104 SER HB2 H 3.873 0.003 1 688 104 104 SER C C 174.913 0.001 1 689 104 104 SER CA C 58.272 0.064 1 690 104 104 SER CB C 63.937 0.040 1 691 104 104 SER N N 119.608 0.051 1 692 105 105 THR H H 8.212 0.002 1 693 105 105 THR HA H 4.311 0.031 1 694 105 105 THR HG2 H 1.205 0.001 1 695 105 105 THR C C 174.354 0.003 1 696 105 105 THR CA C 62.041 0.054 1 697 105 105 THR CB C 69.810 0.034 1 698 105 105 THR CG2 C 21.646 0.037 1 699 105 105 THR N N 116.586 0.019 1 700 106 106 LYS H H 8.287 0.001 1 701 106 106 LYS HA H 4.322 0.007 1 702 106 106 LYS HB2 H 1.788 0.009 1 703 106 106 LYS HG2 H 1.405 0.003 1 704 106 106 LYS C C 176.186 0.001 1 705 106 106 LYS CA C 56.441 0.009 1 706 106 106 LYS CB C 33.102 0.023 1 707 106 106 LYS CG C 24.603 0.000 1 708 106 106 LYS CD C 29.177 0.000 1 709 106 106 LYS N N 124.396 0.021 1 710 107 107 LYS H H 8.488 0.003 1 711 107 107 LYS HA H 4.333 0.010 1 712 107 107 LYS HB2 H 1.751 0.002 2 713 107 107 LYS HB3 H 1.821 0.021 2 714 107 107 LYS HG2 H 1.431 0.007 2 715 107 107 LYS HG3 H 1.386 0.001 2 716 107 107 LYS HD2 H 1.664 0.004 1 717 107 107 LYS HE2 H 2.977 0.003 1 718 107 107 LYS C C 175.586 0.002 1 719 107 107 LYS CA C 56.405 0.065 1 720 107 107 LYS CB C 33.082 0.041 1 721 107 107 LYS CG C 24.735 0.063 1 722 107 107 LYS CD C 29.066 0.053 1 723 107 107 LYS CE C 42.189 0.040 1 724 107 107 LYS N N 124.777 0.049 1 725 108 108 GLU H H 8.058 0.002 1 726 108 108 GLU HA H 4.123 0.006 1 727 108 108 GLU HB2 H 1.885 0.012 2 728 108 108 GLU HB3 H 2.031 0.008 2 729 108 108 GLU HG2 H 2.178 0.009 1 730 108 108 GLU C C 181.027 0.000 1 731 108 108 GLU CA C 57.946 0.072 1 732 108 108 GLU CB C 31.079 0.203 1 733 108 108 GLU CG C 36.510 0.073 1 734 108 108 GLU N N 127.724 0.022 1 stop_ save_