data_16450 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H, 13C, 15N chemical shift assignments for YSK2 ; _BMRB_accession_number 16450 _BMRB_flat_file_name bmr16450.str _Entry_type original _Submission_date 2009-08-17 _Accession_date 2009-08-17 _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 Findlater Emma E. . 2 Steffen Graether P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 555 "13C chemical shifts" 398 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-25 update BMRB 'complete entry citation' 2009-11-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignments of the intrinsically disordered K(2) and YSK (2) dehydrins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19842064 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Findlater Emma E. . 2 Graether Steffen P. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 3 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 273 _Page_last 275 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YSK2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'YSK2 monomer' $YSK2 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_YSK2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YSK2 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MAYQQDPCANPTRQTGKTGG QTDQYGNPVHQTEALGAYGA GTGTGMHGGEHQQQPHQQPG VLNRSGSSSSEDDGQGGRRK KGMKEKIKERIPGMGRKDEQ KQTSATSTPGQGQQQKGMME KIKEKLPGAH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 TYR 4 GLN 5 GLN 6 ASP 7 PRO 8 CYS 9 ALA 10 ASN 11 PRO 12 THR 13 ARG 14 GLN 15 THR 16 GLY 17 LYS 18 THR 19 GLY 20 GLY 21 GLN 22 THR 23 ASP 24 GLN 25 TYR 26 GLY 27 ASN 28 PRO 29 VAL 30 HIS 31 GLN 32 THR 33 GLU 34 ALA 35 LEU 36 GLY 37 ALA 38 TYR 39 GLY 40 ALA 41 GLY 42 THR 43 GLY 44 THR 45 GLY 46 MET 47 HIS 48 GLY 49 GLY 50 GLU 51 HIS 52 GLN 53 GLN 54 GLN 55 PRO 56 HIS 57 GLN 58 GLN 59 PRO 60 GLY 61 VAL 62 LEU 63 ASN 64 ARG 65 SER 66 GLY 67 SER 68 SER 69 SER 70 SER 71 GLU 72 ASP 73 ASP 74 GLY 75 GLN 76 GLY 77 GLY 78 ARG 79 ARG 80 LYS 81 LYS 82 GLY 83 MET 84 LYS 85 GLU 86 LYS 87 ILE 88 LYS 89 GLU 90 ARG 91 ILE 92 PRO 93 GLY 94 MET 95 GLY 96 ARG 97 LYS 98 ASP 99 GLU 100 GLN 101 LYS 102 GLN 103 THR 104 SER 105 ALA 106 THR 107 SER 108 THR 109 PRO 110 GLY 111 GLN 112 GLY 113 GLN 114 GLN 115 GLN 116 LYS 117 GLY 118 MET 119 MET 120 GLU 121 LYS 122 ILE 123 LYS 124 GLU 125 LYS 126 LEU 127 PRO 128 GLY 129 ALA 130 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value DBJ BAM13716 "dehydrin 1a [Vitis hybrid cultivar]" 100.00 130 98.46 99.23 7.23e-84 DBJ BAM13717 "dehydrin 1a [Vitis flexuosa]" 100.00 130 98.46 98.46 1.91e-83 GB AAF37268 "dehydrin-like protein [Vitis riparia]" 100.00 130 99.23 100.00 8.69e-85 GB AAW58105 "dehydrin 1a [Vitis riparia]" 100.00 130 100.00 100.00 7.70e-86 GB AEP60143 "dehydrin 1 [Vitis yeshanensis]" 100.00 130 96.92 97.69 9.10e-82 GB AFD62287 "DHN1a [Vitis vinifera]" 100.00 130 96.92 97.69 3.89e-82 GB AFG16844 "dehydrin 1 [Vitis bryoniifolia var. bryoniifolia]" 100.00 130 96.92 97.69 3.89e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YSK2 eudicots 96939 Eukaryota Viridiplantae Vitis riparia 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 $YSK2 'recombinant technology' . Escherichia coli . pET22b 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 $YSK2 0.6 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' NaCl 10 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_CCPNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_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_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _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_HCCH-TOCSY_7 _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' 10 . mM pH 6.0 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNCACO' '3D 1H-15N TOCSY' '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 'YSK2 monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA H H 8.032 0.007 1 2 2 2 ALA HA H 4.247 0.006 1 3 2 2 ALA HB H 1.244 0.002 1 4 2 2 ALA C C 171.096 0.000 1 5 2 2 ALA CA C 52.648 0.000 1 6 2 2 ALA CB C 18.913 0.000 1 7 2 2 ALA N N 123.143 0.083 1 8 7 7 PRO C C 177.384 0.000 1 9 8 8 CYS H H 8.525 0.003 1 10 8 8 CYS HA H 4.669 0.013 1 11 8 8 CYS HB2 H 3.026 0.005 2 12 8 8 CYS HB3 H 3.250 0.002 2 13 8 8 CYS C C 174.709 0.005 1 14 8 8 CYS CA C 55.000 0.010 1 15 8 8 CYS CB C 39.891 0.000 1 16 8 8 CYS N N 117.155 0.067 1 17 9 9 ALA H H 7.881 0.015 1 18 9 9 ALA HA H 4.298 0.009 1 19 9 9 ALA HB H 1.405 0.004 1 20 9 9 ALA C C 176.911 0.011 1 21 9 9 ALA CA C 52.662 0.019 1 22 9 9 ALA CB C 19.272 0.042 1 23 9 9 ALA N N 124.413 0.079 1 24 10 10 ASN H H 8.211 0.002 1 25 10 10 ASN HA H 4.945 0.001 1 26 10 10 ASN HB2 H 2.762 0.002 1 27 10 10 ASN HB3 H 2.762 0.002 1 28 10 10 ASN C C 173.431 0.000 1 29 10 10 ASN CA C 51.447 0.000 1 30 10 10 ASN CB C 39.011 0.000 1 31 10 10 ASN N N 118.392 0.054 1 32 11 11 PRO HA H 4.520 0.019 1 33 11 11 PRO HB2 H 2.301 0.001 1 34 11 11 PRO HB3 H 2.301 0.001 1 35 11 11 PRO HD2 H 3.876 0.007 1 36 11 11 PRO HD3 H 3.875 0.007 1 37 11 11 PRO HG2 H 2.003 0.002 1 38 11 11 PRO HG3 H 2.005 0.000 1 39 11 11 PRO C C 177.337 0.000 1 40 11 11 PRO CA C 63.847 0.064 1 41 11 11 PRO CB C 32.161 0.006 1 42 11 11 PRO CD C 50.273 0.000 1 43 12 12 THR H H 8.200 0.003 1 44 12 12 THR HA H 4.377 0.002 1 45 12 12 THR HB H 4.236 0.012 1 46 12 12 THR HG2 H 1.220 0.007 1 47 12 12 THR C C 174.686 0.005 1 48 12 12 THR CA C 62.383 0.000 1 49 12 12 THR CB C 69.739 0.014 1 50 12 12 THR CG2 C 21.516 0.000 1 51 12 12 THR N N 113.650 0.052 1 52 13 13 ARG H H 8.163 0.003 1 53 13 13 ARG HA H 4.135 0.002 1 54 13 13 ARG HB2 H 1.847 0.002 1 55 13 13 ARG HB3 H 1.847 0.002 1 56 13 13 ARG HD2 H 3.199 0.003 1 57 13 13 ARG HD3 H 3.199 0.003 1 58 13 13 ARG HG2 H 1.766 0.003 1 59 13 13 ARG HG3 H 1.766 0.003 1 60 13 13 ARG C C 176.091 0.000 1 61 13 13 ARG CA C 56.290 0.000 1 62 13 13 ARG CB C 30.728 0.000 1 63 13 13 ARG CD C 43.516 0.000 1 64 13 13 ARG CG C 27.930 0.000 1 65 13 13 ARG N N 123.181 0.051 1 66 14 14 GLN H H 8.421 0.004 1 67 14 14 GLN HA H 4.411 0.006 1 68 14 14 GLN HB2 H 2.034 0.005 1 69 14 14 GLN HB3 H 2.036 0.002 1 70 14 14 GLN HG2 H 2.320 0.006 1 71 14 14 GLN HG3 H 2.320 0.006 1 72 14 14 GLN C C 177.016 0.000 1 73 14 14 GLN CA C 56.227 0.000 1 74 14 14 GLN CB C 29.560 0.000 1 75 14 14 GLN CG C 32.930 0.000 1 76 14 14 GLN N N 119.500 0.000 1 77 15 15 THR H H 8.234 0.007 1 78 15 15 THR HA H 4.427 0.008 1 79 15 15 THR HB H 4.255 0.004 1 80 15 15 THR HG2 H 1.200 0.003 1 81 15 15 THR C C 175.119 0.000 1 82 15 15 THR CA C 62.202 0.000 1 83 15 15 THR CB C 70.670 0.000 1 84 15 15 THR CG2 C 21.758 0.000 1 85 15 15 THR N N 115.095 0.091 1 86 16 16 GLY H H 8.458 0.005 1 87 16 16 GLY HA2 H 4.000 0.000 1 88 16 16 GLY HA3 H 4.000 0.000 1 89 16 16 GLY C C 174.072 0.000 1 90 16 16 GLY CA C 45.384 0.000 1 91 16 16 GLY N N 111.373 0.002 1 92 17 17 LYS H H 8.179 0.008 1 93 17 17 LYS HA H 4.501 0.002 1 94 17 17 LYS HB2 H 1.881 0.001 1 95 17 17 LYS HB3 H 1.881 0.001 1 96 17 17 LYS HE2 H 2.995 0.002 1 97 17 17 LYS HE3 H 2.995 0.002 1 98 17 17 LYS C C 176.831 0.000 1 99 17 17 LYS CA C 55.922 0.000 1 100 17 17 LYS CB C 32.865 0.000 1 101 17 17 LYS N N 119.792 0.062 1 102 18 18 THR H H 8.240 0.006 1 103 18 18 THR HA H 4.418 0.009 1 104 18 18 THR HB H 4.265 0.002 1 105 18 18 THR HG2 H 1.212 0.004 1 106 18 18 THR C C 174.585 0.000 1 107 18 18 THR CA C 62.039 0.000 1 108 18 18 THR CB C 70.004 0.000 1 109 18 18 THR CG2 C 22.102 0.000 1 110 18 18 THR N N 115.284 0.138 1 111 19 19 GLY H H 8.454 0.004 1 112 19 19 GLY HA2 H 3.999 0.000 1 113 19 19 GLY HA3 H 3.999 0.000 1 114 19 19 GLY C C 174.578 0.000 1 115 19 19 GLY CA C 45.404 0.000 1 116 19 19 GLY N N 111.220 0.000 1 117 20 20 GLY H H 8.305 0.004 1 118 20 20 GLY HA2 H 3.942 0.000 1 119 20 20 GLY HA3 H 3.942 0.000 1 120 20 20 GLY C C 174.105 0.000 1 121 20 20 GLY CA C 45.252 0.000 1 122 20 20 GLY N N 108.822 0.051 1 123 21 21 GLN H H 8.405 0.002 1 124 21 21 GLN HA H 4.463 0.016 1 125 21 21 GLN HB2 H 2.039 0.010 1 126 21 21 GLN HB3 H 2.039 0.010 1 127 21 21 GLN HG2 H 2.335 0.014 1 128 21 21 GLN HG3 H 2.335 0.014 1 129 21 21 GLN C C 176.307 0.000 1 130 21 21 GLN CA C 56.207 0.000 1 131 21 21 GLN CB C 29.357 0.000 1 132 21 21 GLN CG C 33.516 0.000 1 133 21 21 GLN N N 119.500 0.000 1 134 22 22 THR H H 8.222 0.002 1 135 22 22 THR HA H 4.762 0.007 1 136 22 22 THR HB H 4.090 0.023 1 137 22 22 THR HG2 H 1.049 0.010 1 138 22 22 THR C C 174.540 0.006 1 139 22 22 THR CA C 60.799 0.000 1 140 22 22 THR CB C 71.448 0.000 1 141 22 22 THR CG2 C 20.930 0.000 1 142 22 22 THR N N 114.131 0.052 1 143 23 23 ASP H H 8.586 0.003 1 144 23 23 ASP HA H 4.654 0.000 1 145 23 23 ASP C C 177.589 0.001 1 146 23 23 ASP CA C 53.350 0.016 1 147 23 23 ASP CB C 41.232 0.000 1 148 23 23 ASP N N 121.970 0.057 1 149 24 24 GLN H H 8.545 0.002 1 150 24 24 GLN HA H 4.135 0.000 1 151 24 24 GLN C C 175.733 0.006 1 152 24 24 GLN CA C 57.218 0.000 1 153 24 24 GLN CB C 28.438 0.001 1 154 24 24 GLN N N 118.005 0.057 1 155 25 25 TYR H H 8.122 0.002 1 156 25 25 TYR HA H 4.630 0.013 1 157 25 25 TYR HB2 H 2.894 0.003 2 158 25 25 TYR HB3 H 3.282 0.003 2 159 25 25 TYR C C 176.086 0.004 1 160 25 25 TYR CA C 57.609 0.000 1 161 25 25 TYR CB C 38.403 0.016 1 162 25 25 TYR N N 120.074 0.111 1 163 26 26 GLY H H 8.054 0.003 1 164 26 26 GLY HA2 H 3.734 0.000 2 165 26 26 GLY HA3 H 4.145 0.000 2 166 26 26 GLY C C 173.817 0.003 1 167 26 26 GLY CA C 45.162 0.000 1 168 26 26 GLY N N 108.362 0.057 1 169 27 27 ASN H H 8.477 0.006 1 170 27 27 ASN HA H 5.026 0.001 1 171 27 27 ASN HB2 H 2.820 0.008 1 172 27 27 ASN HB3 H 2.820 0.008 1 173 27 27 ASN C C 173.193 0.000 1 174 27 27 ASN CA C 51.402 0.000 1 175 27 27 ASN CB C 38.435 0.000 1 176 27 27 ASN N N 120.564 0.148 1 177 28 28 PRO HA H 4.508 0.007 1 178 28 28 PRO HB2 H 2.300 0.003 1 179 28 28 PRO HB3 H 2.300 0.003 1 180 28 28 PRO HD2 H 3.871 0.003 1 181 28 28 PRO HD3 H 3.871 0.003 1 182 28 28 PRO HG2 H 2.019 0.006 1 183 28 28 PRO HG3 H 2.019 0.006 1 184 28 28 PRO C C 176.943 0.000 1 185 28 28 PRO CA C 63.425 0.019 1 186 28 28 PRO CB C 32.001 0.000 1 187 28 28 PRO CD C 50.273 0.000 1 188 28 28 PRO CG C 27.687 0.000 1 189 29 29 VAL H H 7.979 0.003 1 190 29 29 VAL HA H 4.065 0.004 1 191 29 29 VAL HB H 1.920 0.012 1 192 29 29 VAL HG1 H 0.821 0.001 1 193 29 29 VAL HG2 H 0.821 0.001 1 194 29 29 VAL C C 175.852 0.000 1 195 29 29 VAL CA C 62.364 0.000 1 196 29 29 VAL CB C 32.721 0.000 1 197 29 29 VAL CG1 C 20.930 0.000 1 198 29 29 VAL CG2 C 20.930 0.000 1 199 29 29 VAL N N 120.701 0.052 1 200 30 30 HIS H H 8.447 0.005 1 201 30 30 HIS HA H 4.636 0.005 1 202 30 30 HIS HB2 H 3.196 0.013 1 203 30 30 HIS HB3 H 3.196 0.013 1 204 30 30 HIS C C 174.096 0.005 1 205 30 30 HIS CA C 56.340 0.000 1 206 30 30 HIS CB C 29.603 0.000 1 207 30 30 HIS N N 122.771 0.222 1 208 31 31 GLN H H 8.474 0.001 1 209 31 31 GLN HA H 4.313 0.005 1 210 31 31 GLN HB2 H 2.102 0.006 1 211 31 31 GLN HB3 H 2.102 0.006 1 212 31 31 GLN HG2 H 2.362 0.007 1 213 31 31 GLN HG3 H 2.362 0.007 1 214 31 31 GLN C C 176.250 0.000 1 215 31 31 GLN CA C 56.316 0.000 1 216 31 31 GLN CB C 29.732 0.000 1 217 31 31 GLN CG C 32.786 0.000 1 218 31 31 GLN N N 121.100 0.000 1 219 32 32 THR H H 8.271 0.004 1 220 32 32 THR HA H 4.377 0.008 1 221 32 32 THR HB H 4.282 0.003 1 222 32 32 THR HG2 H 1.204 0.010 1 223 32 32 THR C C 174.605 0.000 1 224 32 32 THR CA C 62.176 0.000 1 225 32 32 THR CB C 69.933 0.000 1 226 32 32 THR CG2 C 22.102 0.000 1 227 32 32 THR N N 115.878 0.029 1 228 33 33 GLU H H 8.472 0.003 1 229 33 33 GLU HA H 4.309 0.006 1 230 33 33 GLU HB2 H 2.003 0.005 1 231 33 33 GLU HB3 H 2.003 0.005 1 232 33 33 GLU HG2 H 2.262 0.001 1 233 33 33 GLU HG3 H 2.262 0.001 1 234 33 33 GLU C C 176.180 0.006 1 235 33 33 GLU CA C 56.781 0.000 1 236 33 33 GLU CB C 30.251 0.000 1 237 33 33 GLU CG C 35.516 0.000 1 238 33 33 GLU N N 123.542 0.052 1 239 34 34 ALA H H 8.318 0.003 1 240 34 34 ALA HA H 4.325 0.005 1 241 34 34 ALA HB H 1.362 0.003 1 242 34 34 ALA C C 177.646 0.011 1 243 34 34 ALA CA C 52.564 0.014 1 244 34 34 ALA CB C 19.026 0.000 1 245 34 34 ALA N N 125.327 0.054 1 246 35 35 LEU H H 8.175 0.005 1 247 35 35 LEU HA H 4.329 0.011 1 248 35 35 LEU HB2 H 1.641 0.004 1 249 35 35 LEU HB3 H 1.641 0.004 1 250 35 35 LEU HD1 H 0.913 0.015 1 251 35 35 LEU HD2 H 0.913 0.015 1 252 35 35 LEU HG H 1.582 0.005 1 253 35 35 LEU C C 178.044 0.005 1 254 35 35 LEU CA C 55.490 0.016 1 255 35 35 LEU CB C 42.332 0.003 1 256 35 35 LEU CD1 C 24.172 0.000 1 257 35 35 LEU CD2 C 24.172 0.000 1 258 35 35 LEU CG C 27.102 0.000 1 259 35 35 LEU N N 121.381 0.052 1 260 36 36 GLY H H 8.296 0.005 1 261 36 36 GLY HA2 H 3.916 0.000 1 262 36 36 GLY HA3 H 3.916 0.000 1 263 36 36 GLY C C 173.923 0.009 1 264 36 36 GLY CA C 45.293 0.000 1 265 36 36 GLY N N 109.399 0.059 1 266 37 37 ALA H H 8.054 0.004 1 267 37 37 ALA HA H 4.241 0.010 1 268 37 37 ALA HB H 1.261 0.007 1 269 37 37 ALA C C 177.552 0.000 1 270 37 37 ALA CA C 52.619 0.020 1 271 37 37 ALA CB C 19.079 0.000 1 272 37 37 ALA N N 123.221 0.152 1 273 38 38 TYR H H 8.167 0.003 1 274 38 38 TYR HA H 4.544 0.005 1 275 38 38 TYR HB2 H 3.009 0.010 1 276 38 38 TYR HB3 H 3.009 0.010 1 277 38 38 TYR C C 176.528 0.001 1 278 38 38 TYR CA C 58.200 0.000 1 279 38 38 TYR CB C 38.555 0.035 1 280 38 38 TYR N N 119.183 0.054 1 281 39 39 GLY H H 8.218 0.003 1 282 39 39 GLY HA2 H 3.894 0.000 1 283 39 39 GLY HA3 H 3.894 0.000 1 284 39 39 GLY C C 173.898 0.005 1 285 39 39 GLY CA C 45.322 0.004 1 286 39 39 GLY N N 110.541 0.059 1 287 40 40 ALA H H 8.156 0.004 1 288 40 40 ALA HA H 4.318 0.001 1 289 40 40 ALA HB H 1.394 0.007 1 290 40 40 ALA C C 178.319 0.004 1 291 40 40 ALA CA C 52.749 0.004 1 292 40 40 ALA CB C 19.202 0.000 1 293 40 40 ALA N N 123.813 0.025 1 294 41 41 GLY H H 8.433 0.003 1 295 41 41 GLY HA2 H 4.003 0.000 1 296 41 41 GLY HA3 H 4.003 0.000 1 297 41 41 GLY C C 174.579 0.000 1 298 41 41 GLY CA C 45.397 0.013 1 299 41 41 GLY N N 108.187 0.059 1 300 42 42 THR H H 8.115 0.003 1 301 42 42 THR HA H 4.345 0.006 1 302 42 42 THR HB H 4.265 0.003 1 303 42 42 THR HG2 H 1.186 0.009 1 304 42 42 THR C C 175.349 0.000 1 305 42 42 THR CA C 61.851 0.000 1 306 42 42 THR CB C 69.775 0.000 1 307 42 42 THR CG2 C 21.930 0.000 1 308 42 42 THR N N 113.051 0.059 1 309 43 43 GLY H H 8.510 0.002 1 310 43 43 GLY HA2 H 3.989 0.000 1 311 43 43 GLY HA3 H 3.989 0.000 1 312 43 43 GLY C C 174.543 0.020 1 313 43 43 GLY CA C 45.479 0.000 1 314 43 43 GLY N N 111.274 0.059 1 315 44 44 THR H H 8.068 0.003 1 316 44 44 THR HA H 4.377 0.002 1 317 44 44 THR HB H 4.266 0.004 1 318 44 44 THR HG2 H 1.196 0.008 1 319 44 44 THR C C 175.389 0.000 1 320 44 44 THR CA C 62.081 0.000 1 321 44 44 THR CB C 69.984 0.000 1 322 44 44 THR CG2 C 21.758 0.000 1 323 44 44 THR N N 112.845 0.079 1 324 45 45 GLY H H 8.488 0.002 1 325 45 45 GLY HA2 H 3.986 0.000 1 326 45 45 GLY HA3 H 3.986 0.000 1 327 45 45 GLY C C 174.172 0.000 1 328 45 45 GLY CA C 45.430 0.013 1 329 45 45 GLY N N 111.122 0.059 1 330 46 46 MET H H 8.181 0.003 1 331 46 46 MET HA H 4.455 0.004 1 332 46 46 MET HB2 H 2.058 0.012 1 333 46 46 MET HB3 H 2.058 0.012 1 334 46 46 MET HG2 H 2.565 0.018 1 335 46 46 MET HG3 H 2.565 0.018 1 336 46 46 MET C C 176.189 0.000 1 337 46 46 MET CA C 55.786 0.000 1 338 46 46 MET CB C 32.863 0.000 1 339 46 46 MET CG C 31.691 0.000 1 340 46 46 MET N N 119.200 0.000 1 341 48 48 GLY H H 8.630 0.005 1 342 48 48 GLY HA2 H 3.958 0.000 1 343 48 48 GLY HA3 H 3.958 0.000 1 344 48 48 GLY C C 175.191 0.003 1 345 48 48 GLY CA C 45.926 0.005 1 346 48 48 GLY N N 109.744 0.069 1 347 49 49 GLY H H 8.426 0.005 1 348 49 49 GLY HA2 H 3.970 0.000 1 349 49 49 GLY HA3 H 3.970 0.000 1 350 49 49 GLY C C 174.576 0.003 1 351 49 49 GLY CA C 45.473 0.000 1 352 49 49 GLY N N 109.279 0.065 1 353 50 50 GLU H H 8.133 0.005 1 354 50 50 GLU HA H 4.385 0.006 1 355 50 50 GLU HB2 H 1.848 0.002 1 356 50 50 GLU HB3 H 1.848 0.002 1 357 50 50 GLU HG2 H 2.262 0.000 1 358 50 50 GLU HG3 H 2.262 0.000 1 359 50 50 GLU C C 176.081 0.000 1 360 50 50 GLU CA C 56.273 0.000 1 361 50 50 GLU CB C 30.759 0.000 1 362 50 50 GLU N N 120.320 0.000 1 363 51 51 HIS H H 8.402 0.005 1 364 51 51 HIS HA H 4.454 0.001 1 365 51 51 HIS HB2 H 3.206 0.006 1 366 51 51 HIS HB3 H 3.206 0.006 1 367 51 51 HIS C C 177.183 0.000 1 368 51 51 HIS CA C 56.585 0.000 1 369 51 51 HIS CB C 29.580 0.000 1 370 51 51 HIS N N 122.810 0.000 1 371 55 55 PRO HA H 4.432 0.003 1 372 55 55 PRO HB2 H 2.303 0.002 1 373 55 55 PRO HB3 H 2.303 0.002 1 374 55 55 PRO HD2 H 3.904 0.005 1 375 55 55 PRO HD3 H 3.904 0.005 1 376 55 55 PRO HG2 H 1.975 0.012 1 377 55 55 PRO HG3 H 1.975 0.012 1 378 55 55 PRO C C 176.705 0.000 1 379 55 55 PRO CA C 63.336 0.000 1 380 55 55 PRO CB C 32.010 0.017 1 381 55 55 PRO CD C 50.273 0.000 1 382 55 55 PRO CG C 27.102 0.000 1 383 56 56 HIS H H 8.394 0.002 1 384 56 56 HIS C C 176.280 0.000 1 385 56 56 HIS CA C 56.215 0.000 1 386 56 56 HIS CB C 29.609 0.000 1 387 56 56 HIS N N 119.200 0.000 1 388 59 59 PRO HA H 4.382 0.009 1 389 59 59 PRO HB2 H 2.302 0.003 1 390 59 59 PRO HB3 H 2.302 0.004 1 391 59 59 PRO HD2 H 3.707 0.001 1 392 59 59 PRO HD3 H 3.707 0.001 1 393 59 59 PRO HG2 H 2.008 0.000 1 394 59 59 PRO HG3 H 2.008 0.000 1 395 59 59 PRO C C 177.491 0.000 1 396 59 59 PRO CA C 63.714 0.000 1 397 59 59 PRO CB C 31.998 0.002 1 398 59 59 PRO CD C 50.711 0.000 1 399 60 60 GLY H H 8.479 0.004 1 400 60 60 GLY HA2 H 3.949 0.000 1 401 60 60 GLY HA3 H 3.949 0.000 1 402 60 60 GLY C C 173.743 0.022 1 403 60 60 GLY CA C 45.421 0.003 1 404 60 60 GLY N N 109.339 0.121 1 405 61 61 VAL H H 7.879 0.005 1 406 61 61 VAL HA H 4.106 0.009 1 407 61 61 VAL HB H 2.073 0.020 1 408 61 61 VAL HG1 H 0.912 0.008 1 409 61 61 VAL HG2 H 0.912 0.011 1 410 61 61 VAL C C 176.172 0.000 1 411 61 61 VAL CA C 62.518 0.000 1 412 61 61 VAL CB C 32.629 0.000 1 413 61 61 VAL CG1 C 20.930 0.000 1 414 61 61 VAL CG2 C 20.930 0.000 1 415 61 61 VAL N N 119.242 0.025 1 416 62 62 LEU H H 8.306 0.003 1 417 62 62 LEU HA H 4.354 0.011 1 418 62 62 LEU HB2 H 1.571 0.005 1 419 62 62 LEU HB3 H 1.571 0.005 1 420 62 62 LEU HD1 H 0.910 0.005 1 421 62 62 LEU HD2 H 0.910 0.005 1 422 62 62 LEU C C 176.925 0.016 1 423 62 62 LEU CA C 55.211 0.015 1 424 62 62 LEU CB C 42.381 0.000 1 425 62 62 LEU CD1 C 24.102 0.000 1 426 62 62 LEU CD2 C 24.102 0.000 1 427 62 62 LEU N N 125.399 0.052 1 428 63 63 ASN H H 8.408 0.004 1 429 63 63 ASN HA H 4.717 0.005 1 430 63 63 ASN HB2 H 2.818 0.010 1 431 63 63 ASN HB3 H 2.818 0.010 1 432 63 63 ASN C C 175.158 0.003 1 433 63 63 ASN CA C 53.205 0.004 1 434 63 63 ASN CB C 38.762 0.028 1 435 63 63 ASN N N 119.521 0.055 1 436 64 64 ARG H H 8.410 0.008 1 437 64 64 ARG HA H 4.523 0.015 1 438 64 64 ARG HB2 H 2.043 0.014 1 439 64 64 ARG HB3 H 2.039 0.011 1 440 64 64 ARG C C 175.156 0.000 1 441 64 64 ARG CA C 56.297 0.010 1 442 64 64 ARG CB C 30.155 0.000 1 443 64 64 ARG N N 120.538 0.057 1 444 65 65 SER H H 8.406 0.002 1 445 65 65 SER HA H 4.478 0.004 1 446 65 65 SER HB2 H 3.909 0.003 1 447 65 65 SER HB3 H 3.909 0.003 1 448 65 65 SER C C 175.090 0.013 1 449 65 65 SER CA C 58.687 0.001 1 450 65 65 SER CB C 63.992 0.016 1 451 65 65 SER N N 117.053 0.054 1 452 66 66 GLY H H 8.449 0.003 1 453 66 66 GLY HA2 H 4.005 0.000 1 454 66 66 GLY HA3 H 4.005 0.000 1 455 66 66 GLY C C 174.207 0.000 1 456 66 66 GLY CA C 45.423 0.000 1 457 66 66 GLY N N 111.211 0.079 1 458 67 67 SER H H 8.244 0.006 1 459 67 67 SER HA H 4.332 0.000 1 460 67 67 SER HB2 H 3.889 0.000 1 461 67 67 SER HB3 H 3.889 0.000 1 462 67 67 SER C C 174.600 0.000 1 463 67 67 SER CA C 58.338 0.000 1 464 67 67 SER CB C 64.130 0.000 1 465 67 67 SER N N 115.702 0.073 1 466 68 68 SER H H 8.453 0.004 1 467 68 68 SER HA H 4.565 0.001 1 468 68 68 SER HB2 H 3.902 0.001 1 469 68 68 SER HB3 H 3.902 0.001 1 470 68 68 SER C C 174.584 0.000 1 471 68 68 SER CA C 58.489 0.000 1 472 68 68 SER CB C 63.953 0.000 1 473 68 68 SER N N 117.997 0.057 1 474 69 69 SER H H 8.417 0.003 1 475 69 69 SER HA H 4.536 0.012 1 476 69 69 SER HB2 H 3.889 0.005 1 477 69 69 SER HB3 H 3.889 0.005 1 478 69 69 SER C C 174.680 0.000 1 479 69 69 SER CA C 58.685 0.046 1 480 69 69 SER CB C 64.057 0.065 1 481 69 69 SER N N 117.911 0.103 1 482 70 70 SER H H 8.392 0.005 1 483 70 70 SER HA H 4.537 0.006 1 484 70 70 SER HB2 H 3.885 0.003 1 485 70 70 SER HB3 H 3.885 0.003 1 486 70 70 SER C C 174.696 0.000 1 487 70 70 SER CA C 58.717 0.000 1 488 70 70 SER CB C 64.120 0.000 1 489 70 70 SER N N 117.884 0.054 1 490 71 71 GLU H H 8.422 0.004 1 491 71 71 GLU HA H 4.384 0.020 1 492 71 71 GLU HB2 H 1.854 0.015 1 493 71 71 GLU HB3 H 1.854 0.015 1 494 71 71 GLU HG2 H 2.259 0.004 1 495 71 71 GLU HG3 H 2.259 0.004 1 496 71 71 GLU C C 176.184 0.000 1 497 71 71 GLU CA C 56.472 0.000 1 498 71 71 GLU CB C 30.039 0.000 1 499 71 71 GLU CG C 33.172 0.000 1 500 71 71 GLU N N 122.302 0.055 1 501 72 72 ASP H H 8.240 0.003 1 502 72 72 ASP HA H 4.645 0.003 1 503 72 72 ASP HB2 H 2.687 0.012 1 504 72 72 ASP HB3 H 2.687 0.012 1 505 72 72 ASP C C 176.139 0.003 1 506 72 72 ASP CA C 54.515 0.000 1 507 72 72 ASP CB C 41.537 0.000 1 508 72 72 ASP N N 121.041 0.054 1 509 73 73 ASP H H 8.263 0.004 1 510 73 73 ASP HA H 4.606 0.016 1 511 73 73 ASP HB2 H 2.743 0.004 1 512 73 73 ASP HB3 H 2.743 0.004 1 513 73 73 ASP C C 177.306 0.002 1 514 73 73 ASP CA C 54.691 0.000 1 515 73 73 ASP CB C 41.056 0.000 1 516 73 73 ASP N N 122.177 0.103 1 517 74 74 GLY H H 8.539 0.003 1 518 74 74 GLY HA2 H 3.971 0.000 1 519 74 74 GLY HA3 H 3.971 0.000 1 520 74 74 GLY C C 175.015 0.007 1 521 74 74 GLY CA C 45.813 0.000 1 522 74 74 GLY N N 109.251 0.062 1 523 75 75 GLN H H 8.404 0.006 1 524 75 75 GLN HA H 4.398 0.014 1 525 75 75 GLN HB2 H 2.096 0.024 1 526 75 75 GLN HB3 H 2.096 0.024 1 527 75 75 GLN HG2 H 2.351 0.016 1 528 75 75 GLN HG3 H 2.351 0.015 1 529 75 75 GLN C C 177.017 0.000 1 530 75 75 GLN CA C 56.160 0.006 1 531 75 75 GLN CB C 29.371 0.000 1 532 75 75 GLN CG C 32.344 0.000 1 533 75 75 GLN N N 119.672 0.189 1 534 76 76 GLY H H 8.347 0.003 1 535 76 76 GLY HA2 H 3.972 0.000 1 536 76 76 GLY HA3 H 3.972 0.000 1 537 76 76 GLY C C 174.358 0.000 1 538 76 76 GLY CA C 45.188 0.000 1 539 76 76 GLY N N 108.994 0.065 1 540 77 77 GLY H H 8.492 0.003 1 541 77 77 GLY HA2 H 3.960 0.000 1 542 77 77 GLY HA3 H 3.960 0.000 1 543 77 77 GLY C C 174.669 0.000 1 544 77 77 GLY CA C 45.331 0.000 1 545 77 77 GLY N N 110.304 0.123 1 546 78 78 ARG H H 8.132 0.001 1 547 78 78 ARG HA H 4.338 0.005 1 548 78 78 ARG HB2 H 1.760 0.001 1 549 78 78 ARG HB3 H 1.760 0.001 1 550 78 78 ARG HD2 H 3.202 0.006 1 551 78 78 ARG HD3 H 3.202 0.006 1 552 78 78 ARG HG2 H 1.625 0.003 1 553 78 78 ARG HG3 H 1.625 0.003 1 554 78 78 ARG C C 176.633 0.005 1 555 78 78 ARG CA C 57.304 0.000 1 556 78 78 ARG CB C 30.749 0.000 1 557 78 78 ARG CD C 42.102 0.000 1 558 78 78 ARG CG C 27.102 0.000 1 559 78 78 ARG N N 120.868 0.036 1 560 79 79 ARG H H 8.323 0.003 1 561 79 79 ARG HA H 4.259 0.003 1 562 79 79 ARG HB2 H 1.933 0.007 1 563 79 79 ARG HB3 H 1.933 0.007 1 564 79 79 ARG C C 176.260 0.007 1 565 79 79 ARG CA C 57.287 0.031 1 566 79 79 ARG CB C 30.133 0.250 1 567 79 79 ARG N N 121.460 0.053 1 568 80 80 LYS H H 8.295 0.002 1 569 80 80 LYS HA H 4.249 0.008 1 570 80 80 LYS HB2 H 1.991 0.007 1 571 80 80 LYS HB3 H 1.991 0.007 1 572 80 80 LYS C C 176.592 0.000 1 573 80 80 LYS CA C 56.677 0.000 1 574 80 80 LYS CB C 30.180 0.000 1 575 80 80 LYS N N 121.431 0.054 1 576 81 81 LYS H H 8.297 0.006 1 577 81 81 LYS HA H 4.232 0.002 1 578 81 81 LYS HB2 H 1.825 0.005 1 579 81 81 LYS HB3 H 1.825 0.005 1 580 81 81 LYS HD2 H 1.676 0.002 1 581 81 81 LYS HD3 H 1.676 0.002 1 582 81 81 LYS HE2 H 2.993 0.006 1 583 81 81 LYS HE3 H 2.993 0.006 1 584 81 81 LYS HG2 H 1.450 0.006 1 585 81 81 LYS HG3 H 1.450 0.006 1 586 81 81 LYS C C 176.604 0.000 1 587 81 81 LYS CA C 56.839 0.004 1 588 81 81 LYS CB C 30.031 0.000 1 589 81 81 LYS CD C 30.000 0.000 1 590 81 81 LYS CG C 23.516 0.000 1 591 81 81 LYS N N 122.182 0.059 1 592 82 82 GLY H H 8.539 0.002 1 593 82 82 GLY HA2 H 3.972 0.000 1 594 82 82 GLY HA3 H 3.972 0.000 1 595 82 82 GLY C C 174.349 0.005 1 596 82 82 GLY CA C 45.338 0.000 1 597 82 82 GLY N N 109.537 0.088 1 598 83 83 MET H H 8.456 0.002 1 599 83 83 MET HA H 4.266 0.007 1 600 83 83 MET HB2 H 2.034 0.057 1 601 83 83 MET HB3 H 2.034 0.057 1 602 83 83 MET HG2 H 2.263 0.001 1 603 83 83 MET HG3 H 2.263 0.001 1 604 83 83 MET C C 176.560 0.000 1 605 83 83 MET CA C 56.004 0.000 1 606 83 83 MET CB C 29.984 0.123 1 607 83 83 MET N N 120.863 0.000 1 608 84 84 LYS H H 8.503 0.006 1 609 84 84 LYS HA H 4.284 0.002 1 610 84 84 LYS HB2 H 1.851 0.001 1 611 84 84 LYS HB3 H 1.850 0.010 1 612 84 84 LYS HD2 H 1.679 0.000 1 613 84 84 LYS HD3 H 1.679 0.000 1 614 84 84 LYS HG2 H 1.456 0.002 1 615 84 84 LYS HG3 H 1.456 0.002 1 616 84 84 LYS C C 176.373 0.002 1 617 84 84 LYS CA C 56.513 0.015 1 618 84 84 LYS CB C 32.948 0.000 1 619 84 84 LYS CG C 24.687 0.000 1 620 84 84 LYS N N 123.057 0.097 1 621 85 85 GLU H H 8.345 0.004 1 622 85 85 GLU HA H 4.246 0.003 1 623 85 85 GLU HB2 H 1.967 0.013 1 624 85 85 GLU HB3 H 1.967 0.013 1 625 85 85 GLU HG2 H 2.265 0.003 1 626 85 85 GLU HG3 H 2.263 0.004 1 627 85 85 GLU C C 176.475 0.001 1 628 85 85 GLU CA C 56.842 0.000 1 629 85 85 GLU CB C 30.267 0.000 1 630 85 85 GLU CG C 36.687 0.000 1 631 85 85 GLU N N 121.335 0.103 1 632 86 86 LYS H H 8.267 0.004 1 633 86 86 LYS HA H 4.302 0.004 1 634 86 86 LYS HB2 H 1.851 0.005 1 635 86 86 LYS HB3 H 1.851 0.005 1 636 86 86 LYS HD2 H 1.683 0.003 1 637 86 86 LYS HD3 H 1.683 0.003 1 638 86 86 LYS HG2 H 1.426 0.006 1 639 86 86 LYS HG3 H 1.426 0.006 1 640 86 86 LYS C C 176.712 0.004 1 641 86 86 LYS CA C 56.657 0.015 1 642 86 86 LYS CB C 32.967 0.000 1 643 86 86 LYS CD C 28.414 0.000 1 644 86 86 LYS CG C 24.687 0.000 1 645 86 86 LYS N N 121.951 0.114 1 646 87 87 ILE H H 8.088 0.004 1 647 87 87 ILE HA H 4.106 0.002 1 648 87 87 ILE HB H 1.879 0.012 1 649 87 87 ILE HG12 H 0.897 0.008 1 650 87 87 ILE HG13 H 0.897 0.008 1 651 87 87 ILE HG2 H 0.965 0.000 1 652 87 87 ILE C C 176.325 0.006 1 653 87 87 ILE CA C 61.612 0.017 1 654 87 87 ILE CB C 38.566 0.021 1 655 87 87 ILE CG2 C 20.000 0.000 1 656 87 87 ILE N N 122.061 0.054 1 657 88 88 LYS H H 8.311 0.002 1 658 88 88 LYS HA H 4.296 0.003 1 659 88 88 LYS HB2 H 1.707 0.021 1 660 88 88 LYS HB3 H 1.716 0.017 1 661 88 88 LYS HD3 H 1.443 0.005 1 662 88 88 LYS HE2 H 2.995 0.005 1 663 88 88 LYS HE3 H 2.995 0.005 1 664 88 88 LYS HG2 H 1.443 0.004 1 665 88 88 LYS HG3 H 1.444 0.000 1 666 88 88 LYS C C 176.432 0.000 1 667 88 88 LYS CA C 56.752 0.071 1 668 88 88 LYS CB C 32.943 0.019 1 669 88 88 LYS CG C 24.753 0.065 1 670 88 88 LYS N N 125.124 0.050 1 671 89 89 GLU H H 8.402 0.003 1 672 89 89 GLU HA H 4.450 0.015 1 673 89 89 GLU HB2 H 2.113 0.005 1 674 89 89 GLU HB3 H 2.113 0.005 1 675 89 89 GLU HG2 H 2.372 0.001 1 676 89 89 GLU HG3 H 2.372 0.001 1 677 89 89 GLU C C 176.068 0.026 1 678 89 89 GLU CA C 56.207 0.002 1 679 89 89 GLU CB C 29.211 0.000 1 680 89 89 GLU CG C 32.930 0.000 1 681 89 89 GLU N N 121.205 0.056 1 682 90 90 ARG H H 8.391 0.002 1 683 90 90 ARG HA H 4.302 0.016 1 684 90 90 ARG HB2 H 1.778 0.015 1 685 90 90 ARG HB3 H 1.778 0.015 1 686 90 90 ARG HD2 H 3.185 0.015 1 687 90 90 ARG HD3 H 3.189 0.015 1 688 90 90 ARG HG2 H 1.678 0.000 1 689 90 90 ARG HG3 H 1.678 0.000 1 690 90 90 ARG C C 175.911 0.000 1 691 90 90 ARG CA C 56.082 0.000 1 692 90 90 ARG CB C 30.750 0.000 1 693 90 90 ARG CD C 42.930 0.000 1 694 90 90 ARG N N 122.802 0.049 1 695 91 91 ILE H H 8.209 0.004 1 696 91 91 ILE HA H 4.482 0.015 1 697 91 91 ILE HB H 1.878 0.007 1 698 91 91 ILE HD1 H 0.899 0.000 1 699 91 91 ILE HG12 H 0.947 0.003 1 700 91 91 ILE HG13 H 0.948 0.004 1 701 91 91 ILE C C 174.580 0.000 1 702 91 91 ILE CA C 58.668 0.000 1 703 91 91 ILE CB C 38.674 0.006 1 704 91 91 ILE CD1 C 12.730 0.000 1 705 91 91 ILE CG2 C 16.730 0.000 1 706 91 91 ILE N N 124.029 0.030 1 707 92 92 PRO HA H 4.323 0.000 1 708 92 92 PRO HB2 H 2.358 0.000 1 709 92 92 PRO HB3 H 2.358 0.000 1 710 92 92 PRO C C 177.550 0.000 1 711 92 92 PRO CA C 63.648 0.000 1 712 92 92 PRO CB C 32.170 0.090 1 713 93 93 GLY H H 8.509 0.003 1 714 93 93 GLY HA2 H 3.960 0.000 1 715 93 93 GLY HA3 H 3.960 0.000 1 716 93 93 GLY C C 174.346 0.001 1 717 93 93 GLY CA C 45.342 0.000 1 718 93 93 GLY N N 109.603 0.134 1 719 94 94 MET H H 8.189 0.002 1 720 94 94 MET HA H 4.441 0.007 1 721 94 94 MET HB2 H 2.059 0.005 1 722 94 94 MET HB3 H 2.059 0.005 1 723 94 94 MET HG2 H 2.559 0.014 1 724 94 94 MET HG3 H 2.559 0.014 1 725 94 94 MET C C 176.815 0.009 1 726 94 94 MET CA C 55.964 0.008 1 727 94 94 MET CB C 32.863 0.001 1 728 94 94 MET CG C 32.260 0.000 1 729 94 94 MET N N 119.739 0.068 1 730 95 95 GLY H H 8.528 0.003 1 731 95 95 GLY HA2 H 3.987 0.000 1 732 95 95 GLY HA3 H 3.987 0.000 1 733 95 95 GLY C C 173.994 0.003 1 734 95 95 GLY CA C 45.374 0.035 1 735 95 95 GLY N N 110.252 0.123 1 736 96 96 ARG H H 8.221 0.006 1 737 96 96 ARG HA H 4.344 0.012 1 738 96 96 ARG HB2 H 1.771 0.013 1 739 96 96 ARG HB3 H 1.771 0.013 1 740 96 96 ARG HD2 H 3.191 0.006 1 741 96 96 ARG HD3 H 3.192 0.005 1 742 96 96 ARG C C 176.642 0.000 1 743 96 96 ARG CA C 56.250 0.000 1 744 96 96 ARG CB C 31.019 0.000 1 745 96 96 ARG CD C 43.490 0.000 1 746 96 96 ARG N N 120.782 0.087 1 747 97 97 LYS H H 8.507 0.002 1 748 97 97 LYS HA H 4.283 0.002 1 749 97 97 LYS HB2 H 1.938 0.010 1 750 97 97 LYS HB3 H 1.938 0.010 1 751 97 97 LYS HD2 H 1.765 0.000 1 752 97 97 LYS HD3 H 1.765 0.000 1 753 97 97 LYS HE2 H 2.996 0.007 1 754 97 97 LYS HE3 H 2.995 0.006 1 755 97 97 LYS HG2 H 1.468 0.011 1 756 97 97 LYS HG3 H 1.471 0.012 1 757 97 97 LYS C C 173.988 0.000 1 758 97 97 LYS CA C 56.758 0.000 1 759 97 97 LYS CB C 32.978 0.000 1 760 97 97 LYS CE C 42.080 0.000 1 761 97 97 LYS CG C 24.880 0.000 1 762 97 97 LYS N N 123.115 0.065 1 763 100 100 GLN H H 8.570 0.007 1 764 100 100 GLN HA H 4.296 0.009 1 765 100 100 GLN HB2 H 1.925 0.005 1 766 100 100 GLN HB3 H 1.925 0.005 1 767 100 100 GLN HG2 H 2.338 0.015 1 768 100 100 GLN HG3 H 2.328 0.002 1 769 100 100 GLN C C 176.239 0.009 1 770 100 100 GLN CA C 56.768 0.068 1 771 100 100 GLN CB C 30.337 0.057 1 772 100 100 GLN CG C 35.710 0.000 1 773 100 100 GLN N N 123.167 0.045 1 774 101 101 LYS H H 8.459 0.004 1 775 101 101 LYS HA H 4.289 0.010 1 776 101 101 LYS HB3 H 2.013 0.000 1 777 101 101 LYS HD2 H 1.999 0.000 1 778 101 101 LYS HD3 H 2.006 0.007 1 779 101 101 LYS C C 176.481 0.000 1 780 101 101 LYS CA C 56.492 0.000 1 781 101 101 LYS CB C 32.977 0.000 1 782 101 101 LYS N N 123.322 0.054 1 783 102 102 GLN H H 8.472 0.003 1 784 102 102 GLN HA H 4.313 0.003 1 785 102 102 GLN HB2 H 2.044 0.007 1 786 102 102 GLN HB3 H 2.042 0.006 1 787 102 102 GLN HG2 H 2.355 0.011 1 788 102 102 GLN HG3 H 2.350 0.004 1 789 102 102 GLN C C 176.242 0.010 1 790 102 102 GLN CA C 56.047 0.020 1 791 102 102 GLN CB C 29.667 0.000 1 792 102 102 GLN CG C 33.320 0.000 1 793 102 102 GLN N N 121.852 0.052 1 794 103 103 THR H H 8.274 0.004 1 795 103 103 THR HA H 4.391 0.005 1 796 103 103 THR HB H 4.229 0.011 1 797 103 103 THR HG2 H 1.212 0.008 1 798 103 103 THR C C 174.588 0.000 1 799 103 103 THR CA C 61.482 1.005 1 800 103 103 THR CB C 68.891 1.502 1 801 103 103 THR CG2 C 21.910 0.000 1 802 103 103 THR N N 115.871 0.052 1 803 104 104 SER H H 8.364 0.009 1 804 104 104 SER HA H 4.556 0.000 1 805 104 104 SER HB2 H 3.889 0.000 1 806 104 104 SER HB3 H 3.889 0.000 1 807 104 104 SER C C 174.319 0.000 1 808 104 104 SER CA C 58.496 0.000 1 809 104 104 SER CB C 63.994 0.009 1 810 104 104 SER N N 118.157 0.054 1 811 105 105 ALA H H 8.420 0.004 1 812 105 105 ALA HA H 4.376 0.000 1 813 105 105 ALA HB H 1.448 0.000 1 814 105 105 ALA C C 177.940 0.004 1 815 105 105 ALA CA C 52.815 0.021 1 816 105 105 ALA CB C 19.264 0.040 1 817 105 105 ALA N N 126.118 0.070 1 818 106 106 THR H H 8.111 0.003 1 819 106 106 THR HA H 4.391 0.004 1 820 106 106 THR HB H 4.265 0.011 1 821 106 106 THR HG2 H 1.210 0.007 1 822 106 106 THR C C 174.528 0.000 1 823 106 106 THR CA C 61.987 0.000 1 824 106 106 THR CB C 69.941 0.000 1 825 106 106 THR CG2 C 21.910 0.000 1 826 106 106 THR N N 112.744 0.052 1 827 107 107 SER H H 8.258 0.003 1 828 107 107 SER HA H 4.648 0.012 1 829 107 107 SER HB2 H 3.898 0.005 1 830 107 107 SER HB3 H 3.898 0.005 1 831 107 107 SER C C 174.209 0.000 1 832 107 107 SER CA C 58.279 0.000 1 833 107 107 SER CB C 64.040 0.000 1 834 107 107 SER N N 118.317 0.043 1 835 108 108 THR H H 8.250 0.002 1 836 108 108 THR HA H 4.648 0.004 1 837 108 108 THR HB H 4.160 0.011 1 838 108 108 THR HG2 H 1.233 0.011 1 839 108 108 THR C C 172.916 0.000 1 840 108 108 THR CA C 59.962 0.000 1 841 108 108 THR CB C 69.920 0.000 1 842 108 108 THR CG2 C 20.080 0.000 1 843 108 108 THR N N 118.307 0.053 1 844 109 109 PRO HA H 4.396 0.000 1 845 109 109 PRO HB2 H 2.313 0.006 1 846 109 109 PRO HB3 H 2.313 0.006 1 847 109 109 PRO C C 177.598 0.004 1 848 109 109 PRO CA C 63.824 0.000 1 849 109 109 PRO CB C 32.213 0.009 1 850 110 110 GLY H H 8.508 0.003 1 851 110 110 GLY HA2 H 3.956 0.000 1 852 110 110 GLY HA3 H 3.956 0.000 1 853 110 110 GLY C C 174.352 0.023 1 854 110 110 GLY CA C 45.362 0.045 1 855 110 110 GLY N N 109.509 0.058 1 856 111 111 GLN H H 8.207 0.003 1 857 111 111 GLN HA H 4.333 0.019 1 858 111 111 GLN HB2 H 2.063 0.000 1 859 111 111 GLN HB3 H 2.064 0.001 1 860 111 111 GLN HG2 H 2.389 0.009 1 861 111 111 GLN HG3 H 2.389 0.009 1 862 111 111 GLN C C 176.753 0.009 1 863 111 111 GLN CA C 56.070 0.000 1 864 111 111 GLN CB C 29.459 0.021 1 865 111 111 GLN CG C 33.080 0.000 1 866 111 111 GLN N N 119.814 0.054 1 867 112 112 GLY H H 8.538 0.002 1 868 112 112 GLY HA2 H 3.962 0.000 1 869 112 112 GLY HA3 H 3.962 0.000 1 870 112 112 GLY C C 174.322 0.003 1 871 112 112 GLY CA C 45.445 0.000 1 872 112 112 GLY N N 110.152 0.061 1 873 113 113 GLN H H 8.274 0.003 1 874 113 113 GLN HA H 4.348 0.005 1 875 113 113 GLN HB2 H 2.043 0.007 1 876 113 113 GLN HB3 H 2.043 0.007 1 877 113 113 GLN HG2 H 2.338 0.000 1 878 113 113 GLN HG3 H 2.338 0.000 1 879 113 113 GLN C C 176.266 0.007 1 880 113 113 GLN CA C 56.228 0.010 1 881 113 113 GLN CB C 29.412 0.018 1 882 113 113 GLN CG C 33.320 0.000 1 883 113 113 GLN N N 119.893 0.072 1 884 114 114 GLN H H 8.478 0.004 1 885 114 114 GLN HA H 4.331 0.015 1 886 114 114 GLN HB2 H 2.072 0.025 1 887 114 114 GLN HB3 H 2.072 0.025 1 888 114 114 GLN HG2 H 2.381 0.015 1 889 114 114 GLN HG3 H 2.381 0.015 1 890 114 114 GLN C C 176.114 0.002 1 891 114 114 GLN CA C 56.178 0.000 1 892 114 114 GLN CB C 29.366 0.000 1 893 114 114 GLN CG C 33.910 0.000 1 894 114 114 GLN N N 121.429 0.052 1 895 115 115 GLN H H 8.422 0.002 1 896 115 115 GLN HA H 4.314 0.009 1 897 115 115 GLN HB2 H 2.029 0.010 1 898 115 115 GLN HB3 H 2.029 0.010 1 899 115 115 GLN HG2 H 2.333 0.000 1 900 115 115 GLN HG3 H 2.333 0.000 1 901 115 115 GLN C C 176.069 0.039 1 902 115 115 GLN CA C 56.209 0.001 1 903 115 115 GLN CB C 29.335 0.002 1 904 115 115 GLN CG C 33.910 0.000 1 905 115 115 GLN N N 121.758 0.056 1 906 116 116 LYS H H 8.387 0.003 1 907 116 116 LYS HA H 4.301 0.018 1 908 116 116 LYS HB2 H 1.681 0.001 1 909 116 116 LYS HB3 H 1.684 0.006 1 910 116 116 LYS HD2 H 1.599 0.216 1 911 116 116 LYS HD3 H 1.599 0.216 1 912 116 116 LYS HE2 H 3.002 0.001 1 913 116 116 LYS HE3 H 3.002 0.001 1 914 116 116 LYS HG2 H 1.451 0.000 1 915 116 116 LYS HG3 H 1.451 0.000 1 916 116 116 LYS C C 177.181 0.005 1 917 116 116 LYS CA C 56.634 0.014 1 918 116 116 LYS CB C 33.012 0.003 1 919 116 116 LYS CG C 24.490 0.000 1 920 116 116 LYS N N 122.791 0.057 1 921 117 117 GLY H H 8.489 0.003 1 922 117 117 GLY HA2 H 3.949 0.000 1 923 117 117 GLY HA3 H 3.949 0.000 1 924 117 117 GLY C C 174.337 0.000 1 925 117 117 GLY CA C 45.221 0.000 1 926 117 117 GLY N N 109.911 0.059 1 927 118 118 MET H H 8.183 0.003 1 928 118 118 MET HA H 4.488 0.014 1 929 118 118 MET HB2 H 2.075 0.017 1 930 118 118 MET HB3 H 2.075 0.017 1 931 118 118 MET HG2 H 2.598 0.011 1 932 118 118 MET HG3 H 2.598 0.011 1 933 118 118 MET C C 176.824 0.000 1 934 118 118 MET CA C 55.808 0.000 1 935 118 118 MET CB C 32.930 0.000 1 936 118 118 MET CG C 31.910 0.000 1 937 118 118 MET N N 119.713 0.059 1 938 119 119 MET H H 8.396 0.003 1 939 119 119 MET HA H 4.368 0.001 1 940 119 119 MET HB2 H 2.072 0.021 1 941 119 119 MET HB3 H 2.072 0.021 1 942 119 119 MET HG2 H 2.360 0.011 1 943 119 119 MET HG3 H 2.360 0.011 1 944 119 119 MET C C 176.365 0.008 1 945 119 119 MET CA C 55.811 0.000 1 946 119 119 MET CB C 32.646 0.000 1 947 119 119 MET CG C 32.646 0.000 1 948 119 119 MET N N 120.956 0.055 1 949 120 120 GLU H H 8.344 0.003 1 950 120 120 GLU HA H 4.231 0.005 1 951 120 120 GLU HB2 H 1.969 0.006 1 952 120 120 GLU HB3 H 1.969 0.006 1 953 120 120 GLU HG2 H 2.261 0.005 1 954 120 120 GLU HG3 H 2.261 0.005 1 955 120 120 GLU C C 176.467 0.007 1 956 120 120 GLU CA C 56.991 0.000 1 957 120 120 GLU CB C 30.387 0.000 1 958 120 120 GLU CG C 36.330 0.000 1 959 120 120 GLU N N 121.961 0.052 1 960 121 121 LYS H H 8.265 0.003 1 961 121 121 LYS HA H 4.303 0.009 1 962 121 121 LYS HB2 H 1.583 0.173 1 963 121 121 LYS HB3 H 1.583 0.173 1 964 121 121 LYS C C 176.493 0.000 1 965 121 121 LYS CA C 56.470 0.000 1 966 121 121 LYS CB C 32.672 0.000 1 967 121 121 LYS N N 122.300 0.042 1 968 122 122 ILE H H 8.171 0.012 1 969 122 122 ILE HA H 4.112 0.004 1 970 122 122 ILE HB H 1.858 0.003 1 971 122 122 ILE HD1 H 0.866 0.002 1 972 122 122 ILE HG12 H 0.862 0.001 1 973 122 122 ILE HG13 H 0.862 0.001 1 974 122 122 ILE C C 176.177 0.006 1 975 122 122 ILE CA C 61.310 0.037 1 976 122 122 ILE CB C 38.732 0.031 1 977 122 122 ILE CD1 C 12.730 0.000 1 978 122 122 ILE CG1 C 25.200 0.000 1 979 122 122 ILE CG2 C 17.400 0.000 1 980 122 122 ILE N N 122.897 0.014 1 981 123 123 LYS H H 8.402 0.002 1 982 123 123 LYS HA H 4.305 0.009 1 983 123 123 LYS HB2 H 1.805 0.018 1 984 123 123 LYS HB3 H 1.805 0.018 1 985 123 123 LYS HD2 H 1.695 0.000 1 986 123 123 LYS HD3 H 1.695 0.000 1 987 123 123 LYS HE2 H 3.004 0.000 1 988 123 123 LYS HE3 H 3.004 0.000 1 989 123 123 LYS HG2 H 1.416 0.003 1 990 123 123 LYS HG3 H 1.416 0.003 1 991 123 123 LYS C C 176.292 0.000 1 992 123 123 LYS CA C 56.427 0.000 1 993 123 123 LYS CB C 32.953 0.000 1 994 123 123 LYS CD C 29.157 0.000 1 995 123 123 LYS CG C 24.490 0.000 1 996 123 123 LYS N N 126.032 0.055 1 997 124 124 GLU H H 8.360 0.003 1 998 124 124 GLU HA H 4.262 0.015 1 999 124 124 GLU HB2 H 1.924 0.012 1 1000 124 124 GLU HB3 H 1.924 0.012 1 1001 124 124 GLU HG2 H 2.257 0.003 1 1002 124 124 GLU HG3 H 2.257 0.003 1 1003 124 124 GLU C C 176.128 0.000 1 1004 124 124 GLU CA C 56.921 0.000 1 1005 124 124 GLU CB C 30.592 0.000 1 1006 124 124 GLU CG C 36.250 0.000 1 1007 124 124 GLU N N 122.707 0.041 1 1008 125 125 LYS H H 8.300 0.002 1 1009 125 125 LYS HA H 4.294 0.007 1 1010 125 125 LYS HB3 H 1.781 0.020 1 1011 125 125 LYS HD2 H 1.830 0.000 1 1012 125 125 LYS HD3 H 1.830 0.000 1 1013 125 125 LYS HG2 H 1.418 0.007 1 1014 125 125 LYS HG3 H 1.418 0.007 1 1015 125 125 LYS C C 176.613 0.000 1 1016 125 125 LYS CA C 56.321 0.000 1 1017 125 125 LYS CB C 33.041 0.000 1 1018 125 125 LYS CG C 24.490 0.000 1 1019 125 125 LYS N N 122.668 0.057 1 1020 126 126 LEU H H 8.283 0.004 1 1021 126 126 LEU HA H 4.594 0.000 1 1022 126 126 LEU HB2 H 1.595 0.013 1 1023 126 126 LEU HB3 H 1.595 0.013 1 1024 126 126 LEU HD1 H 0.914 0.013 1 1025 126 126 LEU HD2 H 0.912 0.012 1 1026 126 126 LEU HG H 1.626 0.014 1 1027 126 126 LEU C C 175.289 0.000 1 1028 126 126 LEU CA C 53.106 0.000 1 1029 126 126 LEU CB C 41.546 0.000 1 1030 126 126 LEU CD1 C 24.000 0.000 1 1031 126 126 LEU CD2 C 24.000 0.000 1 1032 126 126 LEU CG C 27.010 0.000 1 1033 126 126 LEU N N 125.258 0.095 1 1034 127 127 PRO HA H 4.440 0.019 1 1035 127 127 PRO HB2 H 2.301 0.003 1 1036 127 127 PRO HB3 H 2.307 0.010 1 1037 127 127 PRO HG2 H 2.071 0.001 1 1038 127 127 PRO HG3 H 2.071 0.001 1 1039 127 127 PRO C C 175.341 0.000 1 1040 127 127 PRO CA C 63.646 0.000 1 1041 127 127 PRO CB C 32.017 0.010 1 1042 128 128 GLY H H 8.486 0.007 1 1043 128 128 GLY HA2 H 3.950 0.000 1 1044 128 128 GLY HA3 H 3.950 0.000 1 1045 128 128 GLY C C 173.705 0.005 1 1046 128 128 GLY CA C 45.325 0.000 1 1047 128 128 GLY N N 109.986 0.206 1 1048 129 129 ALA H H 7.986 0.004 1 1049 129 129 ALA HA H 4.336 0.010 1 1050 129 129 ALA HB H 1.371 0.002 1 1051 129 129 ALA C C 176.805 0.000 1 1052 129 129 ALA CA C 52.496 0.007 1 1053 129 129 ALA CB C 19.455 0.036 1 1054 129 129 ALA N N 123.903 0.044 1 1055 130 130 HIS H H 7.999 0.010 1 1056 130 130 HIS HA H 4.456 0.004 1 1057 130 130 HIS HB2 H 3.153 0.005 1 1058 130 130 HIS HB3 H 3.153 0.005 1 1059 130 130 HIS C C 170.981 0.000 1 1060 130 130 HIS CA C 57.137 0.000 1 1061 130 130 HIS CB C 30.340 0.003 1 1062 130 130 HIS N N 123.062 0.093 1 stop_ save_