data_26921 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments of the Connexin37 Carboxyl Terminal Domain ; _BMRB_accession_number 26921 _BMRB_flat_file_name bmr26921.str _Entry_type original _Submission_date 2016-10-21 _Accession_date 2016-10-21 _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 Li Hanjun . . 2 Spagnol Gaelle . . 3 Nelson Tasha K. . 4 Burt Janis M. . 5 Sorgen Paul L. . 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" 397 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-13 update BMRB 'update entry citation' 2017-05-23 original author 'original release' stop_ _Original_release_date 2016-10-24 save_ ############################# # Citation for this entry # ############################# save_Cx37CT_Assignments _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemical shift assignments of the connexin37 carboxyl terminal domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28251507 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Hanjun . . 2 Spagnol Gaelle . . 3 Pontifex Tasha K. . 4 Burt Janis M. . 5 Spagnol Paul L. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 11 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 137 _Page_last 141 _Year 2017 _Details . loop_ _Keyword Cx37 'carboxyl terminus' 'gap junction' 'intrinsically disordered protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cx37CT Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cx37CT Domain' $Cx37CT_Domain stop_ _System_molecular_weight 11257.41 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'C-Terminal Domain of Connexin37' save_ ######################## # Monomeric polymers # ######################## save_Cx37CT_Domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cx37CT_Domain _Molecular_mass 11257.41 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GSCRCVSREIKARRDHDARP AQGSASDPYPEQVFFYLPMG EGPSSPPCPTYNGLSSTEQN WANLTTEERLTSSRPPPFVN TAPQGGRKSPSRPNSSASKK QYV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 CYS 4 4 ARG 5 5 CYS 6 6 VAL 7 7 SER 8 8 ARG 9 9 GLU 10 10 ILE 11 11 LYS 12 12 ALA 13 13 ARG 14 14 ARG 15 15 ASP 16 16 HIS 17 17 ASP 18 18 ALA 19 19 ARG 20 20 PRO 21 21 ALA 22 22 GLN 23 23 GLY 24 24 SER 25 25 ALA 26 26 SER 27 27 ASP 28 28 PRO 29 29 TYR 30 30 PRO 31 31 GLU 32 32 GLN 33 33 VAL 34 34 PHE 35 35 PHE 36 36 TYR 37 37 LEU 38 38 PRO 39 39 MET 40 40 GLY 41 41 GLU 42 42 GLY 43 43 PRO 44 44 SER 45 45 SER 46 46 PRO 47 47 PRO 48 48 CYS 49 49 PRO 50 50 THR 51 51 TYR 52 52 ASN 53 53 GLY 54 54 LEU 55 55 SER 56 56 SER 57 57 THR 58 58 GLU 59 59 GLN 60 60 ASN 61 61 TRP 62 62 ALA 63 63 ASN 64 64 LEU 65 65 THR 66 66 THR 67 67 GLU 68 68 GLU 69 69 ARG 70 70 LEU 71 71 THR 72 72 SER 73 73 SER 74 74 ARG 75 75 PRO 76 76 PRO 77 77 PRO 78 78 PHE 79 79 VAL 80 80 ASN 81 81 THR 82 82 ALA 83 83 PRO 84 84 GLN 85 85 GLY 86 86 GLY 87 87 ARG 88 88 LYS 89 89 SER 90 90 PRO 91 91 SER 92 92 ARG 93 93 PRO 94 94 ASN 95 95 SER 96 96 SER 97 97 ALA 98 98 SER 99 99 LYS 100 100 LYS 101 101 GLN 102 102 TYR 103 103 VAL 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 $Cx37CT_Domain 'house mouse' 10090 Eukaryota Metazoa Mus musculus gja4 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 $Cx37CT_Domain 'recombinant technology' . Escherichia coli BL21(DE3) pGEX-KT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 5.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cx37CT_Domain 650 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'sodium chloride' 137 mM 'natural abundance' DTT 2 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version '5.2.2 01' loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details 'Visualization and analysis of processed NMR data' save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'z-axis PFG "inverse" triple-resonance cold probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-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' 0.154 . M pH 5.8 . pH pressure 1 . atm temperature 280 . 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 45.907 internal indirect . . . 0.251449530 water H 1 protons ppm 4.945 internal direct . . . 1.000000000 water N 15 protons ppm 120.25 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_assignments_cx37 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D HCCH-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 'Cx37CT Domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY C C 170.140 0.5 1 2 1 1 GLY CA C 43.300 0.5 1 3 2 2 SER H H 8.740 0.05 1 4 2 2 SER HA H 4.510 0.05 1 5 2 2 SER HB2 H 3.820 0.05 2 6 2 2 SER HB3 H 3.820 0.05 2 7 2 2 SER C C 174.400 0.5 1 8 2 2 SER CA C 58.110 0.5 1 9 2 2 SER CB C 64.050 0.5 1 10 2 2 SER N N 115.640 0.5 1 11 3 3 CYS H H 8.640 0.05 1 12 3 3 CYS HA H 4.510 0.05 1 13 3 3 CYS HB2 H 2.890 0.05 2 14 3 3 CYS HB3 H 2.890 0.05 2 15 3 3 CYS C C 174.470 0.5 1 16 3 3 CYS CA C 58.360 0.5 1 17 3 3 CYS CB C 28.050 0.5 1 18 3 3 CYS N N 121.640 0.5 1 19 4 4 ARG H H 8.600 0.05 1 20 4 4 ARG HA H 4.290 0.05 1 21 4 4 ARG HB2 H 1.740 0.05 2 22 4 4 ARG HB3 H 1.740 0.05 2 23 4 4 ARG HG2 H 1.620 0.05 2 24 4 4 ARG HG3 H 1.620 0.05 2 25 4 4 ARG HD2 H 3.090 0.05 2 26 4 4 ARG HD3 H 3.090 0.05 2 27 4 4 ARG C C 175.960 0.5 1 28 4 4 ARG CA C 56.270 0.5 1 29 4 4 ARG CB C 31.050 0.5 1 30 4 4 ARG CG C 26.900 0.5 1 31 4 4 ARG CD C 43.300 0.5 1 32 4 4 ARG N N 124.330 0.5 1 33 5 5 CYS H H 8.520 0.05 1 34 5 5 CYS HA H 4.480 0.05 1 35 5 5 CYS HB2 H 2.860 0.05 2 36 5 5 CYS HB3 H 2.860 0.05 2 37 5 5 CYS C C 174.540 0.5 1 38 5 5 CYS CA C 58.500 0.5 1 39 5 5 CYS CB C 28.130 0.5 1 40 5 5 CYS N N 121.850 0.5 1 41 6 6 VAL H H 8.440 0.05 1 42 6 6 VAL HA H 4.120 0.05 1 43 6 6 VAL HB H 2.040 0.05 1 44 6 6 VAL HG1 H 0.870 0.05 2 45 6 6 VAL HG2 H 0.870 0.05 2 46 6 6 VAL C C 176.110 0.5 1 47 6 6 VAL CA C 62.500 0.5 1 48 6 6 VAL CB C 32.760 0.5 1 49 6 6 VAL CG1 C 20.200 0.5 1 50 6 6 VAL CG2 C 20.810 0.5 1 51 6 6 VAL N N 123.710 0.5 1 52 7 7 SER H H 8.440 0.05 1 53 7 7 SER HA H 4.400 0.05 1 54 7 7 SER HB2 H 3.850 0.05 2 55 7 7 SER HB3 H 3.850 0.05 2 56 7 7 SER C C 174.700 0.5 1 57 7 7 SER CA C 58.500 0.5 1 58 7 7 SER CB C 63.680 0.5 1 59 7 7 SER N N 119.780 0.5 1 60 8 8 ARG H H 8.540 0.05 1 61 8 8 ARG HA H 4.290 0.05 1 62 8 8 ARG HB2 H 1.740 0.05 2 63 8 8 ARG HB3 H 1.740 0.05 2 64 8 8 ARG HG2 H 1.710 0.05 2 65 8 8 ARG HG3 H 1.710 0.05 2 66 8 8 ARG HD2 H 3.130 0.05 2 67 8 8 ARG HD3 H 3.130 0.05 2 68 8 8 ARG HH11 H 7.690 0.05 1 69 8 8 ARG HH21 H 7.050 0.05 1 70 8 8 ARG C C 176.450 0.5 1 71 8 8 ARG CA C 56.660 0.5 1 72 8 8 ARG CB C 30.270 0.5 1 73 8 8 ARG CG C 26.900 0.5 1 74 8 8 ARG CD C 43.300 0.5 1 75 8 8 ARG N N 123.500 0.5 1 76 9 9 GLU H H 8.420 0.05 1 77 9 9 GLU HA H 4.240 0.05 1 78 9 9 GLU HB2 H 1.900 0.05 2 79 9 9 GLU HB3 H 1.900 0.05 2 80 9 9 GLU HG2 H 2.188 0.05 2 81 9 9 GLU HG3 H 2.188 0.05 2 82 9 9 GLU C C 176.670 0.5 1 83 9 9 GLU CA C 56.800 0.5 1 84 9 9 GLU CB C 29.840 0.5 1 85 9 9 GLU CG C 36.000 0.5 1 86 9 9 GLU N N 121.850 0.5 1 87 10 10 ILE H H 8.270 0.05 1 88 10 10 ILE HA H 4.010 0.05 1 89 10 10 ILE HB H 1.790 0.05 1 90 10 10 ILE HG12 H 1.120 0.05 1 91 10 10 ILE HG13 H 1.460 0.05 1 92 10 10 ILE HG2 H 0.840 0.05 1 93 10 10 ILE HD1 H 0.860 0.05 1 94 10 10 ILE C C 176.660 0.5 1 95 10 10 ILE CA C 61.540 0.5 1 96 10 10 ILE CB C 38.070 0.5 1 97 10 10 ILE CG1 C 27.500 0.5 1 98 10 10 ILE CG2 C 17.600 0.5 1 99 10 10 ILE CD1 C 12.600 0.5 1 100 10 10 ILE N N 123.300 0.5 1 101 11 11 LYS H H 8.400 0.05 1 102 11 11 LYS HA H 4.180 0.05 1 103 11 11 LYS HB2 H 1.740 0.05 2 104 11 11 LYS HB3 H 1.740 0.05 2 105 11 11 LYS HG2 H 1.410 0.05 2 106 11 11 LYS HG3 H 1.410 0.05 2 107 11 11 LYS HD2 H 1.690 0.05 2 108 11 11 LYS HD3 H 1.690 0.05 2 109 11 11 LYS HE2 H 3.000 0.05 2 110 11 11 LYS HE3 H 3.000 0.05 2 111 11 11 LYS C C 176.380 0.5 1 112 11 11 LYS CA C 56.700 0.5 1 113 11 11 LYS CB C 32.860 0.5 1 114 11 11 LYS CG C 24.600 0.5 1 115 11 11 LYS CD C 29.800 0.5 1 116 11 11 LYS CE C 42.700 0.5 1 117 11 11 LYS N N 125.370 0.5 1 118 12 12 ALA H H 8.300 0.05 1 119 12 12 ALA HA H 4.230 0.05 1 120 12 12 ALA HB H 1.350 0.05 1 121 12 12 ALA C C 178.010 0.5 1 122 12 12 ALA CA C 52.570 0.5 1 123 12 12 ALA CB C 19.060 0.5 1 124 12 12 ALA N N 124.540 0.5 1 125 13 13 ARG H H 8.280 0.05 1 126 13 13 ARG HA H 4.210 0.05 1 127 13 13 ARG HB2 H 1.740 0.05 2 128 13 13 ARG HB3 H 1.740 0.05 2 129 13 13 ARG HG2 H 1.680 0.05 2 130 13 13 ARG HG3 H 1.680 0.05 2 131 13 13 ARG HD2 H 3.020 0.05 2 132 13 13 ARG HD3 H 3.020 0.05 2 133 13 13 ARG C C 176.690 0.5 1 134 13 13 ARG CA C 56.680 0.5 1 135 13 13 ARG CB C 30.880 0.5 1 136 13 13 ARG CG C 26.900 0.5 1 137 13 13 ARG CD C 43.300 0.5 1 138 13 13 ARG N N 120.600 0.5 1 139 14 14 ARG H H 8.480 0.05 1 140 14 14 ARG HA H 4.290 0.05 1 141 14 14 ARG HB2 H 1.740 0.05 2 142 14 14 ARG HB3 H 1.740 0.05 2 143 14 14 ARG HG2 H 1.610 0.05 2 144 14 14 ARG HG3 H 1.610 0.05 2 145 14 14 ARG HD2 H 3.130 0.05 2 146 14 14 ARG HD3 H 3.130 0.05 2 147 14 14 ARG C C 176.420 0.5 1 148 14 14 ARG CA C 56.000 0.5 1 149 14 14 ARG CB C 30.660 0.5 1 150 14 14 ARG CG C 26.900 0.5 1 151 14 14 ARG CD C 43.300 0.5 1 152 14 14 ARG N N 122.470 0.5 1 153 15 15 ASP H H 8.440 0.05 1 154 15 15 ASP HA H 4.480 0.05 1 155 15 15 ASP HB2 H 2.590 0.05 2 156 15 15 ASP HB3 H 2.590 0.05 2 157 15 15 ASP C C 176.340 0.5 1 158 15 15 ASP CA C 54.600 0.5 1 159 15 15 ASP CB C 40.790 0.5 1 160 15 15 ASP N N 121.020 0.5 1 161 16 16 HIS H H 8.420 0.05 1 162 16 16 HIS HA H 4.530 0.05 1 163 16 16 HIS HB2 H 3.220 0.05 2 164 16 16 HIS HB3 H 3.220 0.05 2 165 16 16 HIS HE1 H 7.230 0.05 1 166 16 16 HIS C C 174.400 0.5 1 167 16 16 HIS CA C 55.990 0.5 1 168 16 16 HIS CB C 28.580 0.5 1 169 16 16 HIS N N 118.120 0.5 1 170 17 17 ASP H H 8.380 0.05 1 171 17 17 ASP HA H 4.510 0.05 1 172 17 17 ASP HB2 H 2.640 0.05 2 173 17 17 ASP HB3 H 2.640 0.05 2 174 17 17 ASP C C 175.730 0.5 1 175 17 17 ASP CA C 54.260 0.5 1 176 17 17 ASP CB C 40.860 0.5 1 177 17 17 ASP N N 121.020 0.5 1 178 18 18 ALA H H 8.230 0.05 1 179 18 18 ALA HA H 4.260 0.05 1 180 18 18 ALA HB H 1.350 0.05 1 181 18 18 ALA C C 177.450 0.5 1 182 18 18 ALA CA C 52.440 0.5 1 183 18 18 ALA CB C 19.280 0.5 1 184 18 18 ALA N N 124.330 0.5 1 185 19 19 ARG H H 8.320 0.05 1 186 19 19 ARG HA H 4.560 0.05 1 187 19 19 ARG HB2 H 1.820 0.05 2 188 19 19 ARG HB3 H 1.820 0.05 2 189 19 19 ARG HG2 H 1.670 0.05 2 190 19 19 ARG HG3 H 1.670 0.05 2 191 19 19 ARG HD2 H 3.080 0.05 2 192 19 19 ARG HD3 H 3.080 0.05 2 193 19 19 ARG HH11 H 7.700 0.05 1 194 19 19 ARG HH21 H 7.070 0.05 1 195 19 19 ARG C C 174.220 0.5 1 196 19 19 ARG CA C 56.050 0.5 1 197 19 19 ARG CB C 29.890 0.5 1 198 19 19 ARG CG C 26.900 0.5 1 199 19 19 ARG CD C 43.300 0.5 1 200 19 19 ARG N N 121.850 0.5 1 201 20 20 PRO HA H 4.360 0.05 1 202 20 20 PRO HB2 H 2.230 0.05 2 203 20 20 PRO HB3 H 2.230 0.05 2 204 20 20 PRO HG2 H 1.880 0.05 2 205 20 20 PRO HG3 H 1.880 0.05 2 206 20 20 PRO HD2 H 3.550 0.05 2 207 20 20 PRO HD3 H 3.550 0.05 2 208 20 20 PRO C C 176.660 0.5 1 209 20 20 PRO CA C 63.010 0.5 1 210 20 20 PRO CB C 32.070 0.5 1 211 20 20 PRO CG C 27.200 0.5 1 212 20 20 PRO CD C 50.400 0.5 1 213 21 21 ALA H H 8.570 0.05 1 214 21 21 ALA HA H 4.210 0.05 1 215 21 21 ALA HB H 1.350 0.05 1 216 21 21 ALA C C 177.850 0.5 1 217 21 21 ALA CA C 52.560 0.5 1 218 21 21 ALA CB C 19.090 0.5 1 219 21 21 ALA N N 124.740 0.5 1 220 22 22 GLN H H 8.480 0.05 1 221 22 22 GLN HA H 4.290 0.05 1 222 22 22 GLN HB2 H 2.010 0.05 2 223 22 22 GLN HB3 H 2.010 0.05 2 224 22 22 GLN HG2 H 2.310 0.05 2 225 22 22 GLN HG3 H 2.310 0.05 2 226 22 22 GLN C C 176.490 0.5 1 227 22 22 GLN CA C 55.890 0.5 1 228 22 22 GLN CB C 29.200 0.5 1 229 22 22 GLN CG C 33.700 0.5 1 230 22 22 GLN N N 119.780 0.5 1 231 23 23 GLY H H 8.570 0.05 1 232 23 23 GLY HA2 H 3.930 0.05 2 233 23 23 GLY HA3 H 3.930 0.05 2 234 23 23 GLY C C 173.990 0.5 1 235 23 23 GLY CA C 45.440 0.5 1 236 23 23 GLY N N 110.870 0.5 1 237 24 24 SER H H 8.260 0.05 1 238 24 24 SER HA H 4.460 0.05 1 239 24 24 SER HB2 H 3.820 0.05 2 240 24 24 SER HB3 H 3.820 0.05 2 241 24 24 SER C C 174.590 0.5 1 242 24 24 SER CA C 58.070 0.5 1 243 24 24 SER CB C 64.360 0.5 1 244 24 24 SER N N 115.840 0.5 1 245 25 25 ALA H H 8.570 0.05 1 246 25 25 ALA HA H 4.260 0.05 1 247 25 25 ALA HB H 1.380 0.05 1 248 25 25 ALA C C 177.900 0.5 1 249 25 25 ALA CA C 53.030 0.5 1 250 25 25 ALA CB C 18.900 0.5 1 251 25 25 ALA N N 125.780 0.5 1 252 26 26 SER H H 8.180 0.05 1 253 26 26 SER HA H 4.340 0.05 1 254 26 26 SER HB2 H 3.790 0.05 2 255 26 26 SER HB3 H 3.790 0.05 2 256 26 26 SER C C 173.840 0.5 1 257 26 26 SER CA C 58.350 0.5 1 258 26 26 SER CB C 63.670 0.5 1 259 26 26 SER N N 113.770 0.5 1 260 27 27 ASP H H 8.090 0.05 1 261 27 27 ASP HA H 4.780 0.05 1 262 27 27 ASP HB2 H 2.450 0.05 2 263 27 27 ASP HB3 H 2.670 0.05 2 264 27 27 ASP C C 177.900 0.5 1 265 27 27 ASP CA C 52.450 0.5 1 266 27 27 ASP CB C 40.700 0.5 1 267 27 27 ASP N N 123.300 0.5 1 268 28 28 PRO HA H 4.300 0.05 1 269 28 28 PRO HB2 H 2.100 0.05 2 270 28 28 PRO HB3 H 2.100 0.05 2 271 28 28 PRO HG2 H 1.900 0.05 2 272 28 28 PRO HG3 H 1.900 0.05 2 273 28 28 PRO HD2 H 3.680 0.05 2 274 28 28 PRO HD3 H 3.680 0.05 2 275 28 28 PRO C C 176.470 0.5 1 276 28 28 PRO CA C 63.100 0.5 1 277 28 28 PRO CB C 31.890 0.5 1 278 28 28 PRO CG C 27.200 0.5 1 279 28 28 PRO CD C 50.400 0.5 1 280 29 29 TYR H H 8.310 0.05 1 281 29 29 TYR HA H 4.780 0.05 1 282 29 29 TYR HB2 H 3.000 0.05 2 283 29 29 TYR HB3 H 3.000 0.05 2 284 29 29 TYR HD1 H 7.120 0.05 3 285 29 29 TYR HD2 H 7.120 0.05 3 286 29 29 TYR C C 173.300 0.5 1 287 29 29 TYR CA C 56.420 0.5 1 288 29 29 TYR CB C 37.930 0.5 1 289 29 29 TYR N N 120.810 0.5 1 290 30 30 PRO HA H 4.360 0.05 1 291 30 30 PRO HB2 H 2.200 0.05 2 292 30 30 PRO HB3 H 2.200 0.05 2 293 30 30 PRO HG2 H 2.000 0.05 2 294 30 30 PRO HG3 H 2.000 0.05 2 295 30 30 PRO HD2 H 3.660 0.05 2 296 30 30 PRO HD3 H 3.660 0.05 2 297 30 30 PRO C C 176.900 0.5 1 298 30 30 PRO CA C 63.960 0.5 1 299 30 30 PRO CB C 32.070 0.5 1 300 30 30 PRO CG C 27.000 0.5 1 301 30 30 PRO CD C 50.000 0.5 1 302 31 31 GLU H H 8.560 0.05 1 303 31 31 GLU HA H 4.150 0.05 1 304 31 31 GLU HB2 H 1.890 0.05 2 305 31 31 GLU HB3 H 1.890 0.05 2 306 31 31 GLU HG2 H 2.250 0.05 2 307 31 31 GLU HG3 H 2.250 0.05 2 308 31 31 GLU C C 176.300 0.5 1 309 31 31 GLU CA C 56.000 0.5 1 310 31 31 GLU CB C 29.900 0.5 1 311 31 31 GLU CG C 36.300 0.5 1 312 31 31 GLU N N 120.600 0.5 1 313 32 32 GLN H H 8.360 0.05 1 314 32 32 GLN HA H 4.200 0.05 1 315 32 32 GLN HB2 H 1.870 0.05 2 316 32 32 GLN HB3 H 1.870 0.05 2 317 32 32 GLN HG2 H 2.120 0.05 2 318 32 32 GLN HG3 H 2.120 0.05 2 319 32 32 GLN HE21 H 7.070 0.05 2 320 32 32 GLN C C 175.270 0.5 1 321 32 32 GLN CA C 56.980 0.5 1 322 32 32 GLN CB C 29.970 0.5 1 323 32 32 GLN CG C 33.700 0.5 1 324 32 32 GLN N N 121.690 0.5 1 325 33 33 VAL H H 8.090 0.05 1 326 33 33 VAL HA H 3.960 0.05 1 327 33 33 VAL HB H 2.160 0.05 1 328 33 33 VAL HG1 H 0.740 0.05 2 329 33 33 VAL HG2 H 0.740 0.05 2 330 33 33 VAL C C 175.270 0.5 1 331 33 33 VAL CA C 63.590 0.5 1 332 33 33 VAL CB C 32.900 0.5 1 333 33 33 VAL CG1 C 22.900 0.5 1 334 33 33 VAL CG2 C 21.100 0.5 1 335 33 33 VAL N N 121.850 0.5 1 336 34 34 PHE H H 8.290 0.05 1 337 34 34 PHE HA H 4.590 0.05 1 338 34 34 PHE HB2 H 2.820 0.05 2 339 34 34 PHE HB3 H 2.820 0.05 2 340 34 34 PHE HD1 H 7.060 0.05 3 341 34 34 PHE CA C 58.700 0.5 1 342 34 34 PHE CB C 39.700 0.5 1 343 34 34 PHE N N 123.900 0.5 1 344 35 35 PHE H H 8.160 0.05 1 345 35 35 PHE HA H 4.560 0.05 1 346 35 35 PHE HB2 H 2.840 0.05 2 347 35 35 PHE HB3 H 2.840 0.05 2 348 35 35 PHE HD1 H 7.030 0.05 3 349 35 35 PHE C C 174.760 0.5 1 350 35 35 PHE CA C 58.840 0.5 1 351 35 35 PHE CB C 40.200 0.5 1 352 35 35 PHE N N 121.850 0.5 1 353 36 36 TYR H H 8.170 0.05 1 354 36 36 TYR HA H 4.510 0.05 1 355 36 36 TYR HB2 H 2.930 0.05 2 356 36 36 TYR HB3 H 2.930 0.05 2 357 36 36 TYR C C 173.830 0.5 1 358 36 36 TYR CA C 58.500 0.5 1 359 36 36 TYR CB C 40.000 0.5 1 360 36 36 TYR N N 122.020 0.5 1 361 37 37 LEU H H 8.160 0.05 1 362 37 37 LEU HA H 4.500 0.05 1 363 37 37 LEU HB2 H 1.480 0.05 2 364 37 37 LEU HB3 H 1.480 0.05 2 365 37 37 LEU HG H 1.480 0.05 1 366 37 37 LEU HD1 H 0.850 0.05 2 367 37 37 LEU HD2 H 0.850 0.05 2 368 37 37 LEU C C 174.400 0.5 1 369 37 37 LEU CA C 53.800 0.5 1 370 37 37 LEU CB C 39.340 0.5 1 371 37 37 LEU CG C 27.500 0.5 1 372 37 37 LEU CD1 C 23.700 0.5 1 373 37 37 LEU CD2 C 23.700 0.5 1 374 37 37 LEU N N 125.980 0.5 1 375 38 38 PRO HA H 4.300 0.05 1 376 38 38 PRO HB2 H 2.250 0.05 2 377 38 38 PRO HB3 H 2.250 0.05 2 378 38 38 PRO HG2 H 1.950 0.05 2 379 38 38 PRO HG3 H 1.950 0.05 2 380 38 38 PRO HD2 H 3.580 0.05 2 381 38 38 PRO HD3 H 3.580 0.05 2 382 38 38 PRO C C 176.860 0.5 1 383 38 38 PRO CA C 62.650 0.5 1 384 38 38 PRO CB C 32.070 0.5 1 385 38 38 PRO CG C 27.200 0.5 1 386 38 38 PRO CD C 50.400 0.5 1 387 39 39 MET H H 8.520 0.05 1 388 39 39 MET HA H 4.400 0.05 1 389 39 39 MET HB2 H 2.010 0.05 2 390 39 39 MET HB3 H 2.010 0.05 2 391 39 39 MET HG2 H 2.560 0.05 2 392 39 39 MET HG3 H 2.560 0.05 2 393 39 39 MET C C 176.870 0.5 1 394 39 39 MET CA C 55.640 0.5 1 395 39 39 MET CB C 32.750 0.5 1 396 39 39 MET CG C 31.950 0.5 1 397 39 39 MET N N 120.600 0.5 1 398 40 40 GLY H H 8.459 0.05 1 399 40 40 GLY HA2 H 3.930 0.05 2 400 40 40 GLY HA3 H 3.930 0.05 2 401 40 40 GLY C C 173.830 0.5 1 402 40 40 GLY CA C 45.380 0.5 1 403 40 40 GLY N N 110.460 0.5 1 404 41 41 GLU H H 8.340 0.05 1 405 41 41 GLU HA H 4.340 0.05 1 406 41 41 GLU HB2 H 1.880 0.05 2 407 41 41 GLU HB3 H 1.880 0.05 2 408 41 41 GLU HG2 H 2.200 0.05 2 409 41 41 GLU HG3 H 2.200 0.05 2 410 41 41 GLU C C 176.580 0.5 1 411 41 41 GLU CA C 56.230 0.5 1 412 41 41 GLU CB C 30.580 0.5 1 413 41 41 GLU CG C 36.040 0.5 1 414 41 41 GLU N N 120.190 0.5 1 415 42 42 GLY H H 8.400 0.05 1 416 42 42 GLY HA2 H 4.040 0.05 2 417 42 42 GLY HA3 H 4.040 0.05 2 418 42 42 GLY C C 171.770 0.5 1 419 42 42 GLY CA C 44.750 0.5 1 420 42 42 GLY N N 110.050 0.5 1 421 43 43 PRO HA H 4.430 0.05 1 422 43 43 PRO HB2 H 2.240 0.05 2 423 43 43 PRO HB3 H 2.240 0.05 2 424 43 43 PRO HG2 H 1.920 0.05 2 425 43 43 PRO HG3 H 1.920 0.05 2 426 43 43 PRO HD2 H 3.580 0.05 2 427 43 43 PRO HD3 H 3.580 0.05 2 428 43 43 PRO C C 177.240 0.5 1 429 43 43 PRO CA C 62.990 0.5 1 430 43 43 PRO CB C 32.280 0.5 1 431 43 43 PRO CG C 27.000 0.5 1 432 43 43 PRO CD C 50.000 0.5 1 433 44 44 SER H H 8.540 0.05 1 434 44 44 SER HA H 4.420 0.05 1 435 44 44 SER HB2 H 3.820 0.05 2 436 44 44 SER HB3 H 3.820 0.05 2 437 44 44 SER C C 174.200 0.5 1 438 44 44 SER CA C 58.340 0.5 1 439 44 44 SER CB C 63.600 0.5 1 440 44 44 SER N N 116.250 0.5 1 441 45 45 SER H H 8.280 0.05 1 442 45 45 SER HA H 4.700 0.05 1 443 45 45 SER HB2 H 3.740 0.05 2 444 45 45 SER HB3 H 3.740 0.05 2 445 45 45 SER C C 171.810 0.5 1 446 45 45 SER CA C 56.740 0.5 1 447 45 45 SER CB C 63.150 0.5 1 448 45 45 SER N N 118.878 0.5 1 449 46 46 PRO HA H 4.370 0.05 1 450 46 46 PRO HB2 H 2.240 0.05 2 451 46 46 PRO HB3 H 2.240 0.05 2 452 46 46 PRO HG2 H 1.930 0.05 2 453 46 46 PRO HG3 H 1.930 0.05 2 454 46 46 PRO HD2 H 3.700 0.05 2 455 46 46 PRO HD3 H 3.700 0.05 2 456 46 46 PRO CA C 63.210 0.5 1 457 46 46 PRO CB C 32.140 0.5 1 458 46 46 PRO CG C 27.200 0.5 1 459 46 46 PRO CD C 50.300 0.5 1 460 47 47 PRO HA H 4.370 0.05 1 461 47 47 PRO HB2 H 2.240 0.05 2 462 47 47 PRO HB3 H 2.240 0.05 2 463 47 47 PRO HG2 H 1.930 0.05 2 464 47 47 PRO HG3 H 1.930 0.05 2 465 47 47 PRO HD2 H 3.700 0.05 2 466 47 47 PRO HD3 H 3.700 0.05 2 467 47 47 PRO C C 176.410 0.5 1 468 47 47 PRO CA C 62.680 0.5 1 469 47 47 PRO CB C 31.990 0.5 1 470 47 47 PRO CG C 27.000 0.5 1 471 47 47 PRO CD C 50.200 0.5 1 472 48 48 CYS H H 8.530 0.05 1 473 48 48 CYS HA H 4.700 0.05 1 474 48 48 CYS HB2 H 2.830 0.05 2 475 48 48 CYS HB3 H 2.830 0.05 2 476 48 48 CYS C C 171.810 0.5 1 477 48 48 CYS CA C 56.400 0.5 1 478 48 48 CYS CB C 27.760 0.5 1 479 48 48 CYS N N 121.230 0.5 1 480 49 49 PRO HA H 4.400 0.05 1 481 49 49 PRO HB2 H 2.200 0.05 2 482 49 49 PRO HB3 H 2.200 0.05 2 483 49 49 PRO HG2 H 1.960 0.05 2 484 49 49 PRO HG3 H 1.960 0.05 2 485 49 49 PRO HD2 H 3.750 0.05 2 486 49 49 PRO HD3 H 3.750 0.05 2 487 49 49 PRO C C 176.640 0.5 1 488 49 49 PRO CA C 63.280 0.5 1 489 49 49 PRO CB C 32.230 0.5 1 490 49 49 PRO CG C 27.200 0.5 1 491 49 49 PRO CD C 50.400 0.5 1 492 50 50 THR H H 8.160 0.05 1 493 50 50 THR HA H 4.400 0.05 1 494 50 50 THR HB H 4.220 0.05 1 495 50 50 THR HG2 H 1.100 0.05 1 496 50 50 THR C C 174.190 0.5 1 497 50 50 THR CA C 61.600 0.5 1 498 50 50 THR CB C 70.070 0.5 1 499 50 50 THR CG2 C 21.700 0.5 1 500 50 50 THR N N 113.980 0.5 1 501 51 51 TYR H H 8.340 0.05 1 502 51 51 TYR HA H 4.510 0.05 1 503 51 51 TYR HB2 H 2.940 0.05 2 504 51 51 TYR HB3 H 2.940 0.05 2 505 51 51 TYR HD1 H 6.760 0.05 3 506 51 51 TYR HD2 H 6.760 0.05 3 507 51 51 TYR HE1 H 7.050 0.05 3 508 51 51 TYR HE2 H 7.050 0.05 3 509 51 51 TYR C C 175.430 0.5 1 510 51 51 TYR CA C 57.800 0.5 1 511 51 51 TYR CB C 38.570 0.5 1 512 51 51 TYR N N 122.880 0.5 1 513 52 52 ASN H H 8.420 0.05 1 514 52 52 ASN HA H 4.590 0.05 1 515 52 52 ASN HB2 H 2.700 0.05 2 516 52 52 ASN HB3 H 2.700 0.05 2 517 52 52 ASN HD21 H 7.030 0.05 2 518 52 52 ASN HD22 H 7.680 0.05 2 519 52 52 ASN C C 175.280 0.5 1 520 52 52 ASN CA C 52.790 0.5 1 521 52 52 ASN CB C 38.710 0.5 1 522 52 52 ASN N N 122.050 0.5 1 523 53 53 GLY H H 7.680 0.05 1 524 53 53 GLY HA2 H 3.820 0.05 2 525 53 53 GLY HA3 H 3.820 0.05 2 526 53 53 GLY C C 173.890 0.5 1 527 53 53 GLY CA C 45.320 0.5 1 528 53 53 GLY N N 108.390 0.5 1 529 54 54 LEU H H 8.070 0.05 1 530 54 54 LEU HA H 4.370 0.05 1 531 54 54 LEU HB2 H 1.600 0.05 2 532 54 54 LEU HB3 H 1.600 0.05 2 533 54 54 LEU HG H 1.600 0.05 1 534 54 54 LEU HD1 H 0.830 0.05 2 535 54 54 LEU HD2 H 0.830 0.05 2 536 54 54 LEU C C 177.680 0.5 1 537 54 54 LEU CA C 54.930 0.5 1 538 54 54 LEU CB C 42.510 0.5 1 539 54 54 LEU CG C 26.670 0.5 1 540 54 54 LEU CD1 C 25.200 0.5 1 541 54 54 LEU CD2 C 25.200 0.5 1 542 54 54 LEU N N 121.020 0.5 1 543 55 55 SER H H 8.480 0.05 1 544 55 55 SER HA H 4.370 0.05 1 545 55 55 SER HB2 H 3.790 0.05 2 546 55 55 SER HB3 H 3.790 0.05 2 547 55 55 SER C C 174.820 0.5 1 548 55 55 SER CA C 58.400 0.5 1 549 55 55 SER CB C 63.940 0.5 1 550 55 55 SER N N 116.880 0.5 1 551 56 56 SER H H 8.550 0.05 1 552 56 56 SER HA H 4.400 0.05 1 553 56 56 SER HB2 H 3.870 0.05 2 554 56 56 SER HB3 H 3.870 0.05 2 555 56 56 SER C C 175.340 0.5 1 556 56 56 SER CA C 58.770 0.5 1 557 56 56 SER CB C 63.360 0.5 1 558 56 56 SER N N 117.910 0.5 1 559 57 57 THR H H 8.190 0.05 1 560 57 57 THR HA H 4.410 0.05 1 561 57 57 THR HB H 4.230 0.05 1 562 57 57 THR HG2 H 1.120 0.05 1 563 57 57 THR C C 175.200 0.5 1 564 57 57 THR CA C 62.900 0.5 1 565 57 57 THR CB C 69.410 0.5 1 566 57 57 THR CG2 C 21.400 0.5 1 567 57 57 THR N N 115.430 0.5 1 568 58 58 GLU H H 8.240 0.05 1 569 58 58 GLU HA H 4.120 0.05 1 570 58 58 GLU HB2 H 1.930 0.05 2 571 58 58 GLU HB3 H 1.930 0.05 2 572 58 58 GLU HG2 H 2.150 0.05 2 573 58 58 GLU HG3 H 2.150 0.05 2 574 58 58 GLU C C 177.050 0.5 1 575 58 58 GLU CA C 57.020 0.5 1 576 58 58 GLU CB C 29.730 0.5 1 577 58 58 GLU CG C 36.050 0.5 1 578 58 58 GLU N N 122.670 0.5 1 579 59 59 GLN H H 8.360 0.05 1 580 59 59 GLN HA H 4.100 0.05 1 581 59 59 GLN HB2 H 1.800 0.05 2 582 59 59 GLN HB3 H 1.800 0.05 2 583 59 59 GLN HG2 H 2.200 0.05 2 584 59 59 GLN HG3 H 2.200 0.05 2 585 59 59 GLN HE21 H 6.890 0.05 2 586 59 59 GLN HE22 H 7.280 0.05 2 587 59 59 GLN C C 176.000 0.5 1 588 59 59 GLN CA C 56.600 0.5 1 589 59 59 GLN CB C 29.920 0.5 1 590 59 59 GLN CG C 33.100 0.5 1 591 59 59 GLN N N 120.810 0.5 1 592 60 60 ASN H H 8.350 0.05 1 593 60 60 ASN HA H 4.600 0.05 1 594 60 60 ASN HB2 H 2.720 0.05 2 595 60 60 ASN HB3 H 2.720 0.05 2 596 60 60 ASN HD21 H 6.990 0.05 2 597 60 60 ASN HD22 H 7.610 0.05 2 598 60 60 ASN C C 175.830 0.5 1 599 60 60 ASN CA C 53.690 0.5 1 600 60 60 ASN CB C 38.360 0.5 1 601 60 60 ASN N N 119.150 0.5 1 602 61 61 TRP H H 8.100 0.05 1 603 61 61 TRP HA H 4.600 0.05 1 604 61 61 TRP HB2 H 3.270 0.05 2 605 61 61 TRP HB3 H 3.270 0.05 2 606 61 61 TRP HD1 H 7.210 0.05 1 607 61 61 TRP C C 176.960 0.5 1 608 61 61 TRP CA C 58.410 0.5 1 609 61 61 TRP CB C 29.280 0.5 1 610 61 61 TRP N N 121.920 0.5 1 611 62 62 ALA H H 8.140 0.05 1 612 62 62 ALA HA H 4.040 0.05 1 613 62 62 ALA HB H 1.270 0.05 1 614 62 62 ALA C C 177.680 0.5 1 615 62 62 ALA CA C 53.480 0.5 1 616 62 62 ALA CB C 18.760 0.5 1 617 62 62 ALA N N 122.050 0.5 1 618 63 63 ASN H H 8.000 0.05 1 619 63 63 ASN HA H 4.610 0.05 1 620 63 63 ASN HB2 H 2.670 0.05 2 621 63 63 ASN HB3 H 2.830 0.05 2 622 63 63 ASN HD21 H 6.980 0.05 2 623 63 63 ASN HD22 H 7.680 0.05 2 624 63 63 ASN C C 175.270 0.5 1 625 63 63 ASN CA C 52.980 0.5 1 626 63 63 ASN CB C 38.660 0.5 1 627 63 63 ASN N N 115.430 0.5 1 628 64 64 LEU H H 7.740 0.05 1 629 64 64 LEU HA H 4.400 0.05 1 630 64 64 LEU HB2 H 1.540 0.05 2 631 64 64 LEU HB3 H 1.540 0.05 2 632 64 64 LEU HG H 1.500 0.05 1 633 64 64 LEU HD1 H 0.740 0.05 2 634 64 64 LEU HD2 H 0.740 0.05 2 635 64 64 LEU C C 177.860 0.5 1 636 64 64 LEU CA C 54.920 0.5 1 637 64 64 LEU CB C 42.880 0.5 1 638 64 64 LEU CG C 26.600 0.5 1 639 64 64 LEU CD1 C 24.900 0.5 1 640 64 64 LEU CD2 C 24.900 0.5 1 641 64 64 LEU N N 121.640 0.5 1 642 65 65 THR H H 8.540 0.05 1 643 65 65 THR HA H 4.310 0.05 1 644 65 65 THR HB H 4.010 0.05 1 645 65 65 THR HG2 H 1.200 0.05 1 646 65 65 THR C C 175.190 0.5 1 647 65 65 THR CA C 61.630 0.5 1 648 65 65 THR CB C 70.630 0.5 1 649 65 65 THR CG2 C 21.100 0.5 1 650 65 65 THR N N 113.970 0.5 1 651 66 66 THR H H 8.420 0.05 1 652 66 66 THR HA H 4.420 0.05 1 653 66 66 THR HB H 3.880 0.05 1 654 66 66 THR HG2 H 1.180 0.05 1 655 66 66 THR C C 175.540 0.5 1 656 66 66 THR CA C 64.300 0.5 1 657 66 66 THR CB C 68.920 0.5 1 658 66 66 THR CG2 C 21.700 0.5 1 659 66 66 THR N N 116.670 0.5 1 660 67 67 GLU H H 8.510 0.05 1 661 67 67 GLU HA H 4.120 0.05 1 662 67 67 GLU HB2 H 1.950 0.05 2 663 67 67 GLU HB3 H 1.950 0.05 2 664 67 67 GLU HG2 H 2.220 0.05 2 665 67 67 GLU HG3 H 2.220 0.05 2 666 67 67 GLU C C 177.940 0.5 1 667 67 67 GLU CA C 58.530 0.5 1 668 67 67 GLU CB C 29.500 0.5 1 669 67 67 GLU CG C 36.050 0.5 1 670 67 67 GLU N N 121.430 0.5 1 671 68 68 GLU H H 8.070 0.05 1 672 68 68 GLU HA H 4.330 0.05 1 673 68 68 GLU HB2 H 1.970 0.05 2 674 68 68 GLU HB3 H 1.970 0.05 2 675 68 68 GLU HG2 H 2.250 0.05 2 676 68 68 GLU HG3 H 2.250 0.05 2 677 68 68 GLU C C 178.000 0.5 1 678 68 68 GLU CA C 57.750 0.5 1 679 68 68 GLU CB C 31.200 0.5 1 680 68 68 GLU CG C 36.050 0.5 1 681 68 68 GLU N N 121.020 0.5 1 682 69 69 ARG H H 8.250 0.05 1 683 69 69 ARG HA H 4.290 0.05 1 684 69 69 ARG HB2 H 1.740 0.05 2 685 69 69 ARG HB3 H 1.740 0.05 2 686 69 69 ARG HG2 H 1.590 0.05 2 687 69 69 ARG HG3 H 1.590 0.05 2 688 69 69 ARG HD2 H 3.110 0.05 2 689 69 69 ARG HD3 H 3.110 0.05 2 690 69 69 ARG C C 177.430 0.5 1 691 69 69 ARG CA C 57.870 0.5 1 692 69 69 ARG CB C 30.690 0.5 1 693 69 69 ARG CG C 26.900 0.5 1 694 69 69 ARG CD C 43.300 0.5 1 695 69 69 ARG N N 120.880 0.5 1 696 70 70 LEU H H 8.030 0.05 1 697 70 70 LEU HA H 4.290 0.05 1 698 70 70 LEU HB2 H 1.650 0.05 2 699 70 70 LEU HB3 H 1.650 0.05 2 700 70 70 LEU HG H 1.600 0.05 1 701 70 70 LEU HD1 H 0.840 0.05 2 702 70 70 LEU HD2 H 0.840 0.05 2 703 70 70 LEU C C 178.480 0.5 1 704 70 70 LEU CA C 56.080 0.5 1 705 70 70 LEU CB C 42.290 0.5 1 706 70 70 LEU CG C 26.900 0.5 1 707 70 70 LEU CD1 C 24.600 0.5 1 708 70 70 LEU CD2 C 24.300 0.5 1 709 70 70 LEU N N 121.020 0.5 1 710 71 71 THR H H 7.980 0.05 1 711 71 71 THR HA H 4.290 0.05 1 712 71 71 THR HB H 4.020 0.05 1 713 71 71 THR HG2 H 1.150 0.05 1 714 71 71 THR C C 174.930 0.5 1 715 71 71 THR CA C 62.360 0.5 1 716 71 71 THR CB C 69.750 0.5 1 717 71 71 THR CG2 C 21.690 0.5 1 718 71 71 THR N N 112.740 0.5 1 719 72 72 SER H H 8.040 0.05 1 720 72 72 SER HA H 4.450 0.05 1 721 72 72 SER HB2 H 3.900 0.05 2 722 72 72 SER HB3 H 3.900 0.05 2 723 72 72 SER C C 174.500 0.5 1 724 72 72 SER CA C 58.620 0.5 1 725 72 72 SER CB C 63.970 0.5 1 726 72 72 SER N N 117.290 0.5 1 727 73 73 SER H H 8.310 0.05 1 728 73 73 SER HA H 4.450 0.05 1 729 73 73 SER HB2 H 3.850 0.05 2 730 73 73 SER HB3 H 3.850 0.05 2 731 73 73 SER C C 173.900 0.5 1 732 73 73 SER CA C 58.550 0.5 1 733 73 73 SER CB C 63.890 0.5 1 734 73 73 SER N N 117.710 0.5 1 735 74 74 ARG H H 8.220 0.05 1 736 74 74 ARG HA H 4.530 0.05 1 737 74 74 ARG HB2 H 1.710 0.05 2 738 74 74 ARG HB3 H 1.710 0.05 2 739 74 74 ARG HG2 H 1.600 0.05 2 740 74 74 ARG HG3 H 1.600 0.05 2 741 74 74 ARG HD2 H 3.100 0.05 2 742 74 74 ARG HD3 H 3.100 0.05 2 743 74 74 ARG HE H 7.180 0.05 1 744 74 74 ARG C C 173.560 0.5 1 745 74 74 ARG CA C 56.100 0.5 1 746 74 74 ARG CB C 29.960 0.5 1 747 74 74 ARG CG C 26.900 0.5 1 748 74 74 ARG CD C 43.370 0.5 1 749 74 74 ARG N N 123.920 0.5 1 750 75 75 PRO HA H 4.300 0.05 1 751 75 75 PRO HB2 H 2.180 0.05 2 752 75 75 PRO HB3 H 2.180 0.05 2 753 75 75 PRO HG2 H 1.900 0.05 2 754 75 75 PRO HG3 H 1.900 0.05 2 755 75 75 PRO HD2 H 3.500 0.05 2 756 75 75 PRO HD3 H 3.500 0.05 2 757 75 75 PRO CA C 62.800 0.5 1 758 75 75 PRO CB C 31.700 0.5 1 759 75 75 PRO CG C 27.250 0.5 1 760 75 75 PRO CD C 50.400 0.5 1 761 76 76 PRO HA H 4.300 0.05 1 762 76 76 PRO HB2 H 2.180 0.05 2 763 76 76 PRO HB3 H 2.180 0.05 2 764 76 76 PRO HG2 H 1.900 0.05 2 765 76 76 PRO HG3 H 1.900 0.05 2 766 76 76 PRO HD2 H 3.500 0.05 2 767 76 76 PRO HD3 H 3.500 0.05 2 768 76 76 PRO CA C 62.800 0.5 1 769 76 76 PRO CB C 31.700 0.5 1 770 76 76 PRO CG C 27.250 0.5 1 771 76 76 PRO CD C 49.890 0.5 1 772 77 77 PRO HA H 4.290 0.05 1 773 77 77 PRO HB2 H 2.170 0.05 2 774 77 77 PRO HB3 H 2.170 0.05 2 775 77 77 PRO HG2 H 1.900 0.05 2 776 77 77 PRO HG3 H 1.900 0.05 2 777 77 77 PRO HD2 H 3.550 0.05 2 778 77 77 PRO HD3 H 3.550 0.05 2 779 77 77 PRO C C 176.360 0.5 1 780 77 77 PRO CA C 62.830 0.5 1 781 77 77 PRO CB C 31.730 0.5 1 782 77 77 PRO CG C 27.250 0.5 1 783 77 77 PRO CD C 50.400 0.5 1 784 78 78 PHE H H 8.220 0.05 1 785 78 78 PHE HA H 4.500 0.05 1 786 78 78 PHE HB2 H 3.000 0.05 2 787 78 78 PHE HB3 H 3.000 0.05 2 788 78 78 PHE HD1 H 7.170 0.05 3 789 78 78 PHE HD2 H 7.170 0.05 3 790 78 78 PHE C C 175.400 0.5 1 791 78 78 PHE CA C 57.830 0.5 1 792 78 78 PHE CB C 39.460 0.5 1 793 78 78 PHE N N 120.400 0.5 1 794 79 79 VAL H H 8.020 0.05 1 795 79 79 VAL HA H 3.960 0.05 1 796 79 79 VAL HB H 1.880 0.05 1 797 79 79 VAL HG1 H 0.800 0.05 2 798 79 79 VAL HG2 H 0.800 0.05 2 799 79 79 VAL C C 174.950 0.5 1 800 79 79 VAL CA C 61.500 0.5 1 801 79 79 VAL CB C 32.930 0.5 1 802 79 79 VAL CG1 C 21.300 0.5 1 803 79 79 VAL CG2 C 21.100 0.5 1 804 79 79 VAL N N 123.710 0.5 1 805 80 80 ASN H H 8.540 0.05 1 806 80 80 ASN HA H 4.640 0.05 1 807 80 80 ASN HB2 H 2.750 0.05 2 808 80 80 ASN HB3 H 2.750 0.05 2 809 80 80 ASN HD21 H 7.180 0.05 2 810 80 80 ASN HD22 H 7.710 0.05 2 811 80 80 ASN C C 175.370 0.5 1 812 80 80 ASN CA C 53.070 0.5 1 813 80 80 ASN CB C 38.850 0.5 1 814 80 80 ASN N N 123.500 0.5 1 815 81 81 THR H H 8.190 0.05 1 816 81 81 THR HA H 4.410 0.05 1 817 81 81 THR HB H 4.230 0.05 1 818 81 81 THR HG2 H 1.130 0.05 1 819 81 81 THR C C 174.000 0.5 1 820 81 81 THR CA C 61.670 0.5 1 821 81 81 THR CB C 69.630 0.5 1 822 81 81 THR CG2 C 21.700 0.5 1 823 81 81 THR N N 115.220 0.5 1 824 82 82 ALA H H 8.330 0.05 1 825 82 82 ALA HA H 4.530 0.05 1 826 82 82 ALA HB H 1.330 0.05 1 827 82 82 ALA C C 175.400 0.5 1 828 82 82 ALA CA C 50.600 0.5 1 829 82 82 ALA CB C 17.870 0.5 1 830 82 82 ALA N N 127.850 0.5 1 831 83 83 PRO HA H 4.360 0.05 1 832 83 83 PRO HB2 H 2.130 0.05 2 833 83 83 PRO HB3 H 2.130 0.05 2 834 83 83 PRO HG2 H 2.000 0.05 2 835 83 83 PRO HG3 H 2.000 0.05 2 836 83 83 PRO HD2 H 3.570 0.05 2 837 83 83 PRO HD3 H 3.570 0.05 2 838 83 83 PRO C C 177.250 0.5 1 839 83 83 PRO CA C 63.030 0.5 1 840 83 83 PRO CB C 32.160 0.5 1 841 83 83 PRO CG C 27.260 0.5 1 842 83 83 PRO CD C 50.400 0.5 1 843 84 84 GLN H H 8.690 0.05 1 844 84 84 GLN HA H 4.230 0.05 1 845 84 84 GLN HB2 H 1.980 0.05 2 846 84 84 GLN HB3 H 1.980 0.05 2 847 84 84 GLN HG2 H 2.370 0.05 2 848 84 84 GLN HG3 H 2.370 0.05 2 849 84 84 GLN C C 176.780 0.5 1 850 84 84 GLN CA C 56.070 0.5 1 851 84 84 GLN CB C 29.330 0.5 1 852 84 84 GLN CG C 33.700 0.5 1 853 84 84 GLN N N 121.020 0.5 1 854 85 85 GLY H H 8.560 0.05 1 855 85 85 GLY HA2 H 3.930 0.05 2 856 85 85 GLY HA3 H 3.930 0.05 2 857 85 85 GLY C C 174.640 0.5 1 858 85 85 GLY CA C 45.280 0.5 1 859 85 85 GLY N N 110.460 0.5 1 860 86 86 GLY H H 8.320 0.05 1 861 86 86 GLY HA2 H 3.900 0.05 2 862 86 86 GLY HA3 H 3.900 0.05 2 863 86 86 GLY C C 173.990 0.5 1 864 86 86 GLY CA C 44.870 0.5 1 865 86 86 GLY N N 108.600 0.5 1 866 87 87 ARG H H 8.250 0.05 1 867 87 87 ARG HA H 4.260 0.05 1 868 87 87 ARG HB2 H 1.740 0.05 2 869 87 87 ARG HB3 H 1.740 0.05 2 870 87 87 ARG HG2 H 1.610 0.05 2 871 87 87 ARG HG3 H 1.610 0.05 2 872 87 87 ARG HD2 H 3.140 0.05 2 873 87 87 ARG HD3 H 3.140 0.05 2 874 87 87 ARG C C 176.390 0.5 1 875 87 87 ARG CA C 56.010 0.5 1 876 87 87 ARG CB C 30.960 0.5 1 877 87 87 ARG CG C 26.910 0.5 1 878 87 87 ARG CD C 43.370 0.5 1 879 87 87 ARG N N 120.600 0.5 1 880 88 88 LYS H H 8.540 0.05 1 881 88 88 LYS HA H 4.300 0.05 1 882 88 88 LYS HB2 H 1.750 0.05 2 883 88 88 LYS HB3 H 1.750 0.05 2 884 88 88 LYS HG2 H 1.430 0.05 2 885 88 88 LYS HG3 H 1.430 0.05 2 886 88 88 LYS HD2 H 1.700 0.05 2 887 88 88 LYS HD3 H 1.700 0.05 2 888 88 88 LYS HE2 H 3.110 0.05 2 889 88 88 LYS HE3 H 3.110 0.05 2 890 88 88 LYS C C 176.450 0.5 1 891 88 88 LYS CA C 56.050 0.5 1 892 88 88 LYS CB C 33.210 0.5 1 893 88 88 LYS CG C 24.620 0.5 1 894 88 88 LYS CD C 29.810 0.5 1 895 88 88 LYS CE C 42.200 0.5 1 896 88 88 LYS N N 123.500 0.5 1 897 89 89 SER H H 8.500 0.05 1 898 89 89 SER HA H 4.670 0.05 1 899 89 89 SER HB2 H 3.790 0.05 2 900 89 89 SER HB3 H 3.790 0.05 2 901 89 89 SER C C 172.560 0.5 1 902 89 89 SER CA C 56.420 0.5 1 903 89 89 SER CB C 62.990 0.5 1 904 89 89 SER N N 119.150 0.5 1 905 90 90 PRO HA H 4.360 0.05 1 906 90 90 PRO HB2 H 2.230 0.05 2 907 90 90 PRO HB3 H 1.840 0.05 2 908 90 90 PRO HG2 H 1.990 0.05 2 909 90 90 PRO HG3 H 1.990 0.05 2 910 90 90 PRO HD2 H 3.740 0.05 2 911 90 90 PRO HD3 H 3.570 0.05 2 912 90 90 PRO C C 176.830 0.5 1 913 90 90 PRO CA C 62.970 0.5 1 914 90 90 PRO CB C 32.200 0.5 1 915 90 90 PRO CG C 27.260 0.5 1 916 90 90 PRO CD C 50.400 0.5 1 917 91 91 SER H H 8.480 0.05 1 918 91 91 SER HA H 4.400 0.05 1 919 91 91 SER HB2 H 3.860 0.05 2 920 91 91 SER HB3 H 3.860 0.05 2 921 91 91 SER C C 174.090 0.5 1 922 91 91 SER CA C 58.280 0.5 1 923 91 91 SER CB C 63.870 0.5 1 924 91 91 SER N N 116.880 0.5 1 925 92 92 ARG H H 8.450 0.05 1 926 92 92 ARG HA H 4.620 0.05 1 927 92 92 ARG HB2 H 1.780 0.05 2 928 92 92 ARG HB3 H 1.780 0.05 2 929 92 92 ARG HG2 H 1.620 0.05 2 930 92 92 ARG HG3 H 1.620 0.05 2 931 92 92 ARG HD2 H 3.170 0.05 2 932 92 92 ARG HD3 H 3.170 0.05 2 933 92 92 ARG C C 174.090 0.5 1 934 92 92 ARG CA C 53.830 0.5 1 935 92 92 ARG CB C 30.070 0.5 1 936 92 92 ARG CG C 26.300 0.5 1 937 92 92 ARG CD C 41.910 0.5 1 938 92 92 ARG N N 123.920 0.5 1 939 93 93 PRO HA H 4.400 0.05 1 940 93 93 PRO HB2 H 2.400 0.05 2 941 93 93 PRO HB3 H 2.400 0.05 2 942 93 93 PRO HG2 H 1.800 0.05 2 943 93 93 PRO HG3 H 1.800 0.05 2 944 93 93 PRO HD2 H 3.600 0.05 2 945 93 93 PRO HD3 H 3.600 0.05 2 946 93 93 PRO C C 176.680 0.5 1 947 93 93 PRO CA C 63.140 0.5 1 948 93 93 PRO CB C 32.130 0.5 1 949 93 93 PRO CG C 27.260 0.5 1 950 93 93 PRO CD C 50.400 0.5 1 951 94 94 ASN H H 8.700 0.05 1 952 94 94 ASN HA H 4.640 0.05 1 953 94 94 ASN HB2 H 2.800 0.05 2 954 94 94 ASN HB3 H 2.800 0.05 2 955 94 94 ASN C C 175.550 0.5 1 956 94 94 ASN CA C 53.150 0.5 1 957 94 94 ASN CB C 38.720 0.5 1 958 94 94 ASN N N 119.360 0.5 1 959 95 95 SER H H 8.420 0.05 1 960 95 95 SER HA H 4.420 0.05 1 961 95 95 SER HB2 H 3.870 0.05 2 962 95 95 SER HB3 H 3.870 0.05 2 963 95 95 SER C C 174.840 0.5 1 964 95 95 SER CA C 58.380 0.5 1 965 95 95 SER CB C 64.060 0.5 1 966 95 95 SER N N 116.670 0.5 1 967 96 96 SER H H 8.500 0.05 1 968 96 96 SER HA H 4.400 0.05 1 969 96 96 SER HB2 H 3.850 0.05 2 970 96 96 SER HB3 H 3.850 0.05 2 971 96 96 SER C C 174.470 0.5 1 972 96 96 SER CA C 58.710 0.5 1 973 96 96 SER CB C 63.670 0.5 1 974 96 96 SER N N 118.110 0.5 1 975 97 97 ALA H H 8.300 0.05 1 976 97 97 ALA HA H 4.290 0.05 1 977 97 97 ALA HB H 1.370 0.05 1 978 97 97 ALA C C 177.900 0.5 1 979 97 97 ALA CA C 52.800 0.5 1 980 97 97 ALA CB C 19.060 0.5 1 981 97 97 ALA N N 125.780 0.5 1 982 98 98 SER H H 8.240 0.05 1 983 98 98 SER HA H 4.340 0.05 1 984 98 98 SER HB2 H 3.820 0.05 2 985 98 98 SER HB3 H 3.820 0.05 2 986 98 98 SER C C 174.560 0.5 1 987 98 98 SER CA C 58.550 0.5 1 988 98 98 SER CB C 63.730 0.5 1 989 98 98 SER N N 115.010 0.5 1 990 99 99 LYS H H 8.310 0.05 1 991 99 99 LYS HA H 4.290 0.05 1 992 99 99 LYS HB2 H 1.704 0.05 2 993 99 99 LYS HB3 H 1.780 0.05 2 994 99 99 LYS HG2 H 1.380 0.05 2 995 99 99 LYS HG3 H 1.380 0.05 2 996 99 99 LYS HD2 H 1.610 0.05 2 997 99 99 LYS HD3 H 1.610 0.05 2 998 99 99 LYS HE2 H 2.940 0.05 2 999 99 99 LYS HE3 H 2.940 0.05 2 1000 99 99 LYS C C 176.450 0.5 1 1001 99 99 LYS CA C 56.220 0.5 1 1002 99 99 LYS CB C 33.090 0.5 1 1003 99 99 LYS CG C 24.620 0.5 1 1004 99 99 LYS CD C 29.800 0.5 1 1005 99 99 LYS CE C 42.200 0.5 1 1006 99 99 LYS N N 123.500 0.5 1 1007 100 100 LYS H H 8.310 0.05 1 1008 100 100 LYS HA H 4.180 0.05 1 1009 100 100 LYS HB2 H 1.660 0.05 2 1010 100 100 LYS HB3 H 1.660 0.05 2 1011 100 100 LYS HG2 H 1.270 0.05 2 1012 100 100 LYS HG3 H 1.270 0.05 2 1013 100 100 LYS HD2 H 1.620 0.05 2 1014 100 100 LYS HD3 H 1.620 0.05 2 1015 100 100 LYS HE2 H 2.880 0.05 2 1016 100 100 LYS HE3 H 2.880 0.05 2 1017 100 100 LYS C C 176.040 0.5 1 1018 100 100 LYS CA C 55.930 0.5 1 1019 100 100 LYS CB C 32.730 0.5 1 1020 100 100 LYS CG C 24.600 0.5 1 1021 100 100 LYS CD C 29.800 0.5 1 1022 100 100 LYS CE C 42.200 0.5 1 1023 100 100 LYS N N 123.090 0.5 1 1024 101 101 GLN H H 8.380 0.05 1 1025 101 101 GLN HA H 4.230 0.05 1 1026 101 101 GLN HB2 H 1.850 0.05 2 1027 101 101 GLN HB3 H 1.850 0.05 2 1028 101 101 GLN HG2 H 2.180 0.05 2 1029 101 101 GLN HG3 H 2.180 0.05 2 1030 101 101 GLN C C 175.250 0.5 1 1031 101 101 GLN CA C 55.600 0.5 1 1032 101 101 GLN CB C 29.710 0.5 1 1033 101 101 GLN CG C 33.700 0.5 1 1034 101 101 GLN N N 121.850 0.5 1 1035 102 102 TYR H H 8.320 0.05 1 1036 102 102 TYR HA H 4.580 0.05 1 1037 102 102 TYR HB2 H 2.900 0.05 2 1038 102 102 TYR HB3 H 3.060 0.05 2 1039 102 102 TYR HD1 H 7.100 0.05 3 1040 102 102 TYR HD2 H 7.100 0.05 3 1041 102 102 TYR C C 174.800 0.5 1 1042 102 102 TYR CA C 57.800 0.5 1 1043 102 102 TYR CB C 38.690 0.5 1 1044 102 102 TYR N N 121.710 0.5 1 1045 103 103 VAL H H 7.700 0.05 1 1046 103 103 VAL HA H 3.960 0.05 1 1047 103 103 VAL HB H 2.010 0.05 1 1048 103 103 VAL HG1 H 0.830 0.05 2 1049 103 103 VAL HG2 H 0.830 0.05 2 1050 103 103 VAL C C 180.770 0.5 1 1051 103 103 VAL CA C 63.630 0.5 1 1052 103 103 VAL CB C 33.310 0.5 1 1053 103 103 VAL CG1 C 20.200 0.5 1 1054 103 103 VAL CG2 C 21.400 0.5 1 1055 103 103 VAL N N 124.950 0.5 1 stop_ save_