data_15330 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Caenopore-5 -Pro cis conformer ; _BMRB_accession_number 15330 _BMRB_flat_file_name bmr15330.str _Entry_type original _Submission_date 2007-06-26 _Accession_date 2007-06-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; 1)Proline conformer trans 2)Proline conformer cis ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mysliwy Justyna . . 2 Grotzinger Joachim . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 452 "13C chemical shifts" 247 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-02-16 update BMRB 'complete entry citation' 2009-10-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15358 'caenopore5 trans monomer' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Caenopore-5: the three-dimensional structure of an antimicrobial protein from Caenorhabditis elegans.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19917307 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mysliwy Justyna . . 2 Dingley Andrew J. . 3 Stanisak Mareike . . 4 Jung Sascha . . 5 Lorenzen Inken . . 6 Roeder Thomas . . 7 Leippe Matthias . . 8 Grotzinger Joachim . . stop_ _Journal_abbreviation 'Dev. Comp. Immunol.' _Journal_name_full 'Developmental and comparative immunology' _Journal_volume 34 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 323 _Page_last 330 _Year 2010 _Details . loop_ _Keyword caenopore-5 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'caenopore5 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'caenopore-5 Pro cis conformer' $caenopore-5 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_caenopore-5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common caenopore-5 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MSGSHHHHHHSSGIEGRGRS ALSCQMCELVVKKYEGSADK DANVIKKDFDAECKKLFHTI PFGTRECDHYVNSKVDPIIH ELEGGTAPKDVCTKLNECP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLY 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 ILE 15 GLU 16 GLY 17 ARG 18 GLY 19 ARG 20 SER 21 ALA 22 LEU 23 SER 24 CYS 25 GLN 26 MET 27 CYS 28 GLU 29 LEU 30 VAL 31 VAL 32 LYS 33 LYS 34 TYR 35 GLU 36 GLY 37 SER 38 ALA 39 ASP 40 LYS 41 ASP 42 ALA 43 ASN 44 VAL 45 ILE 46 LYS 47 LYS 48 ASP 49 PHE 50 ASP 51 ALA 52 GLU 53 CYS 54 LYS 55 LYS 56 LEU 57 PHE 58 HIS 59 THR 60 ILE 61 PRO 62 PHE 63 GLY 64 THR 65 ARG 66 GLU 67 CYS 68 ASP 69 HIS 70 TYR 71 VAL 72 ASN 73 SER 74 LYS 75 VAL 76 ASP 77 PRO 78 ILE 79 ILE 80 HIS 81 GLU 82 LEU 83 GLU 84 GLY 85 GLY 86 THR 87 ALA 88 PRO 89 LYS 90 ASP 91 VAL 92 CYS 93 THR 94 LYS 95 LEU 96 ASN 97 GLU 98 CYS 99 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 BMRB 15358 caenopore-5 100.00 99 100.00 100.00 1.32e-65 PDB 2JS9 "Structure Of Caenopore-5 (81 Pro Cis Conformer)" 100.00 99 100.00 100.00 1.32e-65 PDB 2JSA "Solution Structure Of Caenopore-5 (81 Pro Trans Confomer)" 100.00 99 100.00 100.00 1.32e-65 EMBL CCD63522 "SaPosin-like Protein family [Caenorhabditis elegans]" 82.83 103 98.78 98.78 2.46e-52 REF NP_509238 "SaPosin-like Protein family [Caenorhabditis elegans]" 82.83 103 98.78 98.78 2.46e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $caenopore-5 . 6239 Eukaryota Metazoa Caenorhabditis elegans 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 $caenopore-5 'recombinant technology' . Escherichia coli . pIVEX2.4a 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 $caenopore-5 1-2 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample1_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 5.2 . pH pressure 1 . atm temperature 297 . 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 carbons' ppm 0 external indirect . . . 1 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 external 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 '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample1_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'caenopore-5 Pro cis conformer' _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 12 12 SER H H 8.509 0.05 1 2 12 12 SER HA H 4.430 0.05 1 3 12 12 SER HB2 H 3.825 0.05 2 4 12 12 SER N N 118.485 0.5 1 5 13 13 GLY H H 8.404 0.05 1 6 13 13 GLY HA2 H 3.934 0.05 2 7 13 13 GLY N N 111.084 0.5 1 8 14 14 ILE H H 8.006 0.05 1 9 14 14 ILE HA H 4.086 0.05 1 10 14 14 ILE HB H 1.783 0.05 1 11 14 14 ILE HG2 H 0.810 0.05 4 12 14 14 ILE N N 119.966 0.5 1 13 15 15 GLU H H 8.528 0.05 1 14 15 15 GLU HA H 4.197 0.05 1 15 15 15 GLU HB2 H 1.906 0.05 2 16 15 15 GLU HG2 H 2.226 0.05 2 17 15 15 GLU N N 124.654 0.5 1 18 16 16 GLY H H 8.343 0.05 1 19 16 16 GLY HA2 H 3.876 0.05 2 20 16 16 GLY N N 110.097 0.5 1 21 17 17 ARG H H 8.143 0.05 1 22 17 17 ARG HA H 4.319 0.05 1 23 17 17 ARG HB2 H 1.701 0.05 2 24 17 17 ARG HB3 H 1.830 0.05 2 25 17 17 ARG HG2 H 1.575 0.05 2 26 17 17 ARG N N 120.459 0.5 1 27 18 18 GLY H H 8.477 0.05 1 28 18 18 GLY HA2 H 3.894 0.05 2 29 18 18 GLY N N 110.097 0.5 1 30 19 19 ARG H H 8.105 0.05 1 31 19 19 ARG HA H 4.283 0.05 1 32 19 19 ARG HB2 H 1.709 0.05 2 33 19 19 ARG HB3 H 1.817 0.05 2 34 19 19 ARG HD2 H 3.099 0.05 2 35 19 19 ARG HG2 H 1.565 0.05 2 36 19 19 ARG CA C 56.218 0.5 1 37 19 19 ARG CB C 30.987 0.5 1 38 19 19 ARG CD C 43.168 0.5 1 39 19 19 ARG CG C 27.098 0.5 1 40 19 19 ARG N N 120.706 0.5 1 41 20 20 SER H H 8.580 0.05 1 42 20 20 SER HA H 4.463 0.05 1 43 20 20 SER HB2 H 3.771 0.05 2 44 20 20 SER HB3 H 3.970 0.05 2 45 20 20 SER CA C 58.189 0.5 1 46 20 20 SER CB C 63.967 0.5 1 47 20 20 SER N N 117.992 0.5 1 48 21 21 ALA H H 8.830 0.05 1 49 21 21 ALA HA H 4.277 0.05 1 50 21 21 ALA HB H 1.426 0.05 1 51 21 21 ALA HB H 1.425 0.05 1 52 21 21 ALA CA C 53.662 0.5 1 53 21 21 ALA CB C 18.745 0.5 1 54 21 21 ALA N N 128.108 0.5 1 55 22 22 LEU H H 8.204 0.05 1 56 22 22 LEU HA H 4.259 0.05 1 57 22 22 LEU HB2 H 1.244 0.05 2 58 22 22 LEU HB3 H 1.381 0.05 2 59 22 22 LEU HD1 H 0.433 0.05 4 60 22 22 LEU HG H 0.328 0.05 1 61 22 22 LEU CA C 55.382 0.5 1 62 22 22 LEU CB C 42.077 0.5 1 63 22 22 LEU CD1 C 22.389 0.5 2 64 22 22 LEU CG C 24.622 0.5 1 65 22 22 LEU N N 117.992 0.5 1 66 23 23 SER H H 7.769 0.05 1 67 23 23 SER HA H 3.784 0.05 1 68 23 23 SER HB2 H 4.129 0.05 2 69 23 23 SER HB3 H 4.258 0.05 2 70 23 23 SER CA C 63.166 0.5 1 71 23 23 SER CB C 62.894 0.5 1 72 23 23 SER N N 116.018 0.5 1 73 24 24 CYS H H 8.277 0.05 1 74 24 24 CYS HA H 4.293 0.05 1 75 24 24 CYS HB2 H 2.827 0.05 2 76 24 24 CYS HB3 H 3.459 0.05 2 77 24 24 CYS CA C 57.918 0.5 1 78 24 24 CYS CB C 37.652 0.5 1 79 24 24 CYS N N 121.199 0.5 1 80 25 25 GLN H H 8.064 0.05 1 81 25 25 GLN HA H 4.017 0.05 1 82 25 25 GLN HB2 H 2.033 0.05 2 83 25 25 GLN HB3 H 2.141 0.05 2 84 25 25 GLN HE22 H 6.828 0.05 2 85 25 25 GLN HG2 H 2.471 0.05 2 86 25 25 GLN HG3 H 2.332 0.05 2 87 25 25 GLN CA C 59.555 0.5 1 88 25 25 GLN CB C 30.148 0.5 1 89 25 25 GLN CG C 35.134 0.5 1 90 25 25 GLN N N 118.239 0.5 1 91 25 25 GLN NE2 N 111.084 0.5 1 92 26 26 MET H H 8.268 0.05 1 93 26 26 MET HA H 3.890 0.05 1 94 26 26 MET HB2 H 2.082 0.05 2 95 26 26 MET HB3 H 2.555 0.05 2 96 26 26 MET HE H 1.607 0.05 1 97 26 26 MET HG2 H 0.759 0.05 2 98 26 26 MET HG3 H 1.248 0.05 2 99 26 26 MET CA C 61.790 0.5 1 100 26 26 MET CB C 35.426 0.5 1 101 26 26 MET CE C 18.497 0.5 1 102 26 26 MET CG C 29.853 0.5 1 103 26 26 MET N N 118.732 0.5 1 104 27 27 CYS H H 8.646 0.05 1 105 27 27 CYS HA H 4.097 0.05 1 106 27 27 CYS HB2 H 3.196 0.05 2 107 27 27 CYS HB3 H 3.893 0.05 2 108 27 27 CYS CA C 61.807 0.5 1 109 27 27 CYS CB C 42.876 0.5 1 110 27 27 CYS N N 121.446 0.5 1 111 28 28 GLU H H 8.554 0.05 1 112 28 28 GLU HA H 3.975 0.05 1 113 28 28 GLU HB2 H 1.997 0.05 2 114 28 28 GLU HB3 H 2.007 0.05 2 115 28 28 GLU HG2 H 2.572 0.05 2 116 28 28 GLU HG3 H 2.282 0.05 2 117 28 28 GLU CA C 59.558 0.5 1 118 28 28 GLU CG C 36.507 0.5 1 119 28 28 GLU N N 118.239 0.5 1 120 29 29 LEU H H 7.912 0.05 1 121 29 29 LEU HA H 4.346 0.05 1 122 29 29 LEU HB2 H 1.833 0.05 2 123 29 29 LEU HB3 H 2.266 0.05 2 124 29 29 LEU HD1 H 0.917 0.05 4 125 29 29 LEU HD2 H 0.673 0.05 4 126 29 29 LEU HG H 1.752 0.05 1 127 29 29 LEU CA C 57.877 0.5 1 128 29 29 LEU CB C 42.067 0.5 1 129 29 29 LEU CD1 C 23.778 0.5 2 130 29 29 LEU CD2 C 24.877 0.5 2 131 29 29 LEU CG C 27.364 0.5 1 132 29 29 LEU N N 122.433 0.5 1 133 30 30 VAL H H 8.251 0.05 1 134 30 30 VAL HA H 3.315 0.05 1 135 30 30 VAL HB H 2.505 0.05 1 136 30 30 VAL HG1 H 0.767 0.05 4 137 30 30 VAL HG2 H 0.718 0.05 4 138 30 30 VAL CA C 64.085 0.5 1 139 30 30 VAL CB C 32.374 0.5 1 140 30 30 VAL CG1 C 22.694 0.5 2 141 30 30 VAL CG2 C 25.710 0.5 2 142 30 30 VAL N N 120.953 0.5 1 143 31 31 VAL H H 8.071 0.05 1 144 31 31 VAL HA H 3.340 0.05 1 145 31 31 VAL HB H 2.208 0.05 1 146 31 31 VAL HG1 H 1.072 0.05 4 147 31 31 VAL HG2 H 0.957 0.05 4 148 31 31 VAL CA C 67.602 0.5 1 149 31 31 VAL CB C 31.803 0.5 1 150 31 31 VAL CG1 C 23.739 0.5 2 151 31 31 VAL CG2 C 22.368 0.5 2 152 31 31 VAL N N 118.979 0.5 1 153 32 32 LYS H H 8.088 0.05 1 154 32 32 LYS HA H 4.096 0.05 1 155 32 32 LYS HB2 H 1.994 0.05 2 156 32 32 LYS HD2 H 1.651 0.05 2 157 32 32 LYS HE2 H 2.895 0.05 2 158 32 32 LYS HG2 H 1.414 0.05 2 159 32 32 LYS HG3 H 1.579 0.05 2 160 32 32 LYS CA C 59.838 0.5 1 161 32 32 LYS CB C 32.651 0.5 1 162 32 32 LYS CD C 29.319 0.5 1 163 32 32 LYS CE C 41.776 0.5 1 164 32 32 LYS CG C 25.147 0.5 1 165 32 32 LYS N N 119.226 0.5 1 166 33 33 LYS H H 8.460 0.05 1 167 33 33 LYS HA H 4.176 0.05 1 168 33 33 LYS HB2 H 1.916 0.05 2 169 33 33 LYS HB3 H 2.251 0.05 2 170 33 33 LYS HD2 H 1.608 0.05 2 171 33 33 LYS HD3 H 1.658 0.05 2 172 33 33 LYS HE2 H 2.664 0.05 2 173 33 33 LYS HE3 H 2.734 0.05 2 174 33 33 LYS HG2 H 1.312 0.05 2 175 33 33 LYS HG3 H 1.957 0.05 2 176 33 33 LYS CA C 57.066 0.5 1 177 33 33 LYS CB C 31.540 0.5 1 178 33 33 LYS CD C 27.670 0.5 1 179 33 33 LYS CE C 41.799 0.5 1 180 33 33 LYS CG C 24.059 0.5 1 181 33 33 LYS N N 118.868 0.5 1 182 34 34 TYR H H 8.966 0.05 1 183 34 34 TYR HA H 3.935 0.05 1 184 34 34 TYR HB2 H 2.724 0.05 2 185 34 34 TYR HB3 H 3.307 0.05 2 186 34 34 TYR HD1 H 6.878 0.05 1 187 34 34 TYR CA C 62.301 0.5 1 188 34 34 TYR CB C 39.007 0.5 1 189 34 34 TYR N N 121.940 0.5 1 190 35 35 GLU H H 8.980 0.05 1 191 35 35 GLU HA H 3.898 0.05 1 192 35 35 GLU HB2 H 2.087 0.05 2 193 35 35 GLU HB3 H 2.164 0.05 2 194 35 35 GLU HG2 H 2.586 0.05 2 195 35 35 GLU HG3 H 2.500 0.05 2 196 35 35 GLU CA C 58.979 0.5 1 197 35 35 GLU CB C 29.876 0.5 1 198 35 35 GLU CG C 35.967 0.5 1 199 35 35 GLU N N 118.239 0.5 1 200 36 36 GLY H H 7.696 0.05 1 201 36 36 GLY HA2 H 4.069 0.05 2 202 36 36 GLY HA3 H 3.653 0.05 2 203 36 36 GLY CA C 45.055 0.5 1 204 36 36 GLY N N 103.730 0.5 1 205 37 37 SER H H 6.977 0.05 1 206 37 37 SER HA H 4.364 0.05 1 207 37 37 SER HB2 H 3.843 0.05 2 208 37 37 SER HB3 H 3.661 0.05 2 209 37 37 SER CA C 57.087 0.5 1 210 37 37 SER CB C 63.450 0.5 1 211 37 37 SER N N 115.525 0.5 1 212 38 38 ALA H H 8.918 0.05 1 213 38 38 ALA HA H 4.153 0.05 1 214 38 38 ALA HB H 1.375 0.05 1 215 38 38 ALA CA C 54.285 0.5 1 216 38 38 ALA CB C 18.784 0.5 1 217 38 38 ALA N N 131.315 0.5 1 218 39 39 ASP H H 7.712 0.05 1 219 39 39 ASP HA H 4.578 0.05 1 220 39 39 ASP HB2 H 2.604 0.05 2 221 39 39 ASP HB3 H 2.617 0.05 2 222 39 39 ASP CA C 52.907 0.5 1 223 39 39 ASP CB C 41.519 0.5 1 224 39 39 ASP N N 114.785 0.5 1 225 40 40 LYS H H 8.386 0.05 1 226 40 40 LYS HA H 3.604 0.05 1 227 40 40 LYS HB2 H 1.747 0.05 2 228 40 40 LYS HB3 H 1.839 0.05 2 229 40 40 LYS HD2 H 0.502 0.05 2 230 40 40 LYS HD3 H 0.995 0.05 2 231 40 40 LYS HE2 H 2.596 0.05 2 232 40 40 LYS HE3 H 2.665 0.05 2 233 40 40 LYS HG2 H 0.911 0.05 2 234 40 40 LYS HG3 H 1.159 0.05 2 235 40 40 LYS CA C 54.835 0.5 1 236 40 40 LYS CB C 29.039 0.5 1 237 40 40 LYS CD C 27.379 0.5 1 238 40 40 LYS CE C 42.930 0.5 1 239 40 40 LYS CG C 24.324 0.5 1 240 40 40 LYS N N 119.226 0.5 1 241 41 41 ASP H H 7.523 0.05 1 242 41 41 ASP HA H 4.376 0.05 1 243 41 41 ASP HB2 H 2.559 0.05 2 244 41 41 ASP HB3 H 2.721 0.05 2 245 41 41 ASP CA C 54.330 0.5 1 246 41 41 ASP CB C 42.108 0.5 1 247 41 41 ASP N N 119.226 0.5 1 248 42 42 ALA H H 9.017 0.05 1 249 42 42 ALA HA H 3.860 0.05 1 250 42 42 ALA HB H 1.462 0.05 1 251 42 42 ALA CA C 55.680 0.5 1 252 42 42 ALA CB C 19.315 0.5 1 253 42 42 ALA N N 130.822 0.5 1 254 43 43 ASN H H 8.433 0.05 1 255 43 43 ASN HA H 4.386 0.05 1 256 43 43 ASN HB2 H 2.683 0.05 2 257 43 43 ASN HB3 H 2.956 0.05 2 258 43 43 ASN CA C 56.511 0.5 1 259 43 43 ASN CB C 38.255 0.5 1 260 43 43 ASN N N 114.785 0.5 1 261 44 44 VAL H H 7.510 0.05 1 262 44 44 VAL HA H 3.601 0.05 1 263 44 44 VAL HB H 2.164 0.05 1 264 44 44 VAL HG1 H 0.962 0.05 4 265 44 44 VAL HG2 H 0.970 0.05 4 266 44 44 VAL CA C 66.228 0.5 1 267 44 44 VAL CB C 33.117 0.5 1 268 44 44 VAL CG1 C 21.807 0.5 2 269 44 44 VAL CG2 C 22.324 0.5 2 270 44 44 VAL N N 123.173 0.5 1 271 45 45 ILE H H 8.084 0.05 1 272 45 45 ILE HA H 3.743 0.05 1 273 45 45 ILE HB H 1.788 0.05 1 274 45 45 ILE HD1 H 0.769 0.05 1 275 45 45 ILE HG12 H 1.085 0.05 9 276 45 45 ILE HG13 H 1.699 0.05 9 277 45 45 ILE HG2 H 0.846 0.05 4 278 45 45 ILE CA C 65.113 0.5 1 279 45 45 ILE CB C 37.376 0.5 1 280 45 45 ILE CD1 C 13.778 0.5 1 281 45 45 ILE CG1 C 29.065 0.5 1 282 45 45 ILE CG2 C 17.110 0.5 1 283 45 45 ILE N N 120.213 0.5 1 284 46 46 LYS H H 8.393 0.05 1 285 46 46 LYS HA H 3.809 0.05 1 286 46 46 LYS HB2 H 1.972 0.05 2 287 46 46 LYS HE2 H 2.734 0.05 2 288 46 46 LYS HG2 H 1.228 0.05 2 289 46 46 LYS HG3 H 1.721 0.05 2 290 46 46 LYS CA C 62.030 0.5 1 291 46 46 LYS CB C 32.915 0.5 1 292 46 46 LYS CE C 42.072 0.5 1 293 46 46 LYS CG C 29.293 0.5 1 294 46 46 LYS N N 118.239 0.5 1 295 47 47 LYS H H 7.469 0.05 1 296 47 47 LYS HA H 4.128 0.05 1 297 47 47 LYS HB2 H 1.977 0.05 2 298 47 47 LYS HD2 H 1.684 0.05 2 299 47 47 LYS HE2 H 2.938 0.05 2 300 47 47 LYS HG2 H 1.484 0.05 2 301 47 47 LYS HG3 H 1.622 0.05 2 302 47 47 LYS CA C 59.824 0.5 1 303 47 47 LYS CB C 32.656 0.5 1 304 47 47 LYS CD C 29.334 0.5 1 305 47 47 LYS CE C 41.800 0.5 1 306 47 47 LYS CG C 24.889 0.5 1 307 47 47 LYS N N 119.719 0.5 1 308 48 48 ASP H H 8.697 0.05 1 309 48 48 ASP HA H 4.483 0.05 1 310 48 48 ASP HB2 H 2.575 0.05 2 311 48 48 ASP HB3 H 2.796 0.05 2 312 48 48 ASP CA C 57.054 0.5 1 313 48 48 ASP CB C 40.422 0.5 1 314 48 48 ASP N N 122.433 0.5 1 315 49 49 PHE H H 9.328 0.05 1 316 49 49 PHE HA H 3.820 0.05 1 317 49 49 PHE HB2 H 2.925 0.05 2 318 49 49 PHE HB3 H 3.408 0.05 2 319 49 49 PHE HD1 H 6.972 0.05 1 320 49 49 PHE HD2 H 6.980 0.05 1 321 49 49 PHE CA C 62.071 0.5 1 322 49 49 PHE CB C 39.041 0.5 1 323 49 49 PHE N N 120.502 0.5 1 324 50 50 ASP H H 8.603 0.05 1 325 50 50 ASP HA H 3.855 0.05 1 326 50 50 ASP HB2 H 2.906 0.05 2 327 50 50 ASP HB3 H 3.026 0.05 2 328 50 50 ASP CA C 57.655 0.5 1 329 50 50 ASP CB C 41.246 0.5 1 330 50 50 ASP N N 120.706 0.5 1 331 51 51 ALA H H 7.510 0.05 1 332 51 51 ALA HA H 3.982 0.05 1 333 51 51 ALA HB H 1.475 0.05 1 334 51 51 ALA CA C 56.311 0.5 1 335 51 51 ALA CB C 18.201 0.5 1 336 51 51 ALA N N 117.499 0.5 1 337 52 52 GLU H H 7.604 0.05 1 338 52 52 GLU HA H 3.941 0.05 1 339 52 52 GLU HB2 H 1.751 0.05 2 340 52 52 GLU HB3 H 1.998 0.05 2 341 52 52 GLU HG2 H 2.180 0.05 2 342 52 52 GLU CA C 59.294 0.5 1 343 52 52 GLU CB C 29.581 0.5 1 344 52 52 GLU CG C 36.277 0.5 1 345 52 52 GLU N N 118.979 0.5 1 346 53 53 CYS H H 9.106 0.05 1 347 53 53 CYS HA H 3.502 0.05 1 348 53 53 CYS HB2 H 1.538 0.05 2 349 53 53 CYS HB3 H 2.788 0.05 2 350 53 53 CYS CA C 60.943 0.5 1 351 53 53 CYS CB C 37.388 0.5 1 352 53 53 CYS N N 120.292 0.5 1 353 54 54 LYS H H 7.888 0.05 1 354 54 54 LYS HA H 3.634 0.05 1 355 54 54 LYS HB2 H 1.713 0.05 2 356 54 54 LYS HB3 H 1.810 0.05 2 357 54 54 LYS HD2 H 1.536 0.05 2 358 54 54 LYS HD3 H 1.604 0.05 2 359 54 54 LYS HE2 H 2.815 0.05 2 360 54 54 LYS HG2 H 1.125 0.05 2 361 54 54 LYS HG3 H 1.703 0.05 2 362 54 54 LYS CA C 60.379 0.5 1 363 54 54 LYS CB C 32.093 0.5 1 364 54 54 LYS CD C 29.040 0.5 1 365 54 54 LYS CE C 42.355 0.5 1 366 54 54 LYS CG C 29.050 0.5 1 367 54 54 LYS N N 117.499 0.5 1 368 55 55 LYS H H 7.300 0.05 1 369 55 55 LYS HA H 4.028 0.05 1 370 55 55 LYS HB2 H 1.791 0.05 2 371 55 55 LYS HB3 H 1.831 0.05 2 372 55 55 LYS HD2 H 1.572 0.05 2 373 55 55 LYS HE2 H 2.809 0.05 2 374 55 55 LYS HG2 H 1.246 0.05 2 375 55 55 LYS HG3 H 1.472 0.05 2 376 55 55 LYS CA C 59.571 0.5 1 377 55 55 LYS CB C 32.647 0.5 1 378 55 55 LYS CD C 29.277 0.5 1 379 55 55 LYS CG C 24.853 0.5 1 380 55 55 LYS N N 120.213 0.5 1 381 56 56 LEU H H 8.074 0.05 1 382 56 56 LEU HA H 3.848 0.05 1 383 56 56 LEU HB2 H 0.492 0.05 2 384 56 56 LEU HB3 H 1.037 0.05 2 385 56 56 LEU HD1 H 0.591 0.05 4 386 56 56 LEU HD2 H 0.549 0.05 4 387 56 56 LEU HG H 1.253 0.05 1 388 56 56 LEU CA C 57.354 0.5 1 389 56 56 LEU CB C 41.816 0.5 1 390 56 56 LEU CD1 C 25.175 0.5 2 391 56 56 LEU CD2 C 23.226 0.5 2 392 56 56 LEU CG C 26.517 0.5 1 393 56 56 LEU N N 119.719 0.5 1 394 57 57 PHE H H 8.054 0.05 1 395 57 57 PHE HA H 4.979 0.05 1 396 57 57 PHE HB2 H 2.959 0.05 2 397 57 57 PHE HB3 H 3.083 0.05 2 398 57 57 PHE HD1 H 7.274 0.05 1 399 57 57 PHE HE1 H 7.023 0.05 1 400 57 57 PHE CA C 56.470 0.5 1 401 57 57 PHE CB C 37.916 0.5 1 402 57 57 PHE N N 113.798 0.5 1 403 58 58 HIS H H 7.523 0.05 1 404 58 58 HIS HA H 4.448 0.05 1 405 58 58 HIS HB2 H 3.460 0.05 1 406 58 58 HIS HD2 H 7.321 0.05 1 407 58 58 HIS CA C 59.037 0.5 1 408 58 58 HIS CB C 27.942 0.5 1 409 58 58 HIS N N 116.758 0.5 1 410 59 59 THR H H 7.674 0.05 1 411 59 59 THR HA H 4.085 0.05 1 412 59 59 THR HB H 4.322 0.05 1 413 59 59 THR HG2 H 0.831 0.05 1 414 59 59 THR CA C 62.033 0.5 1 415 59 59 THR CB C 68.425 0.5 1 416 59 59 THR CG2 C 21.520 0.5 1 417 59 59 THR N N 108.123 0.5 1 418 60 60 ILE H H 7.500 0.05 1 419 60 60 ILE HA H 4.463 0.05 1 420 60 60 ILE HB H 1.966 0.05 1 421 60 60 ILE HD1 H 0.800 0.05 1 422 60 60 ILE HG12 H 1.320 0.05 9 423 60 60 ILE HG13 H 1.471 0.05 9 424 60 60 ILE HG2 H 0.774 0.05 4 425 60 60 ILE CA C 58.167 0.5 1 426 60 60 ILE CB C 38.745 0.5 1 427 60 60 ILE CD1 C 12.948 0.5 1 428 60 60 ILE CG1 C 27.355 0.5 1 429 60 60 ILE CG2 C 16.555 0.5 1 430 60 60 ILE N N 124.160 0.5 1 431 61 61 PRO HA H 4.105 0.05 1 432 61 61 PRO HB2 H 1.756 0.05 2 433 61 61 PRO HB3 H 2.072 0.05 2 434 61 61 PRO HD2 H 3.597 0.05 2 435 61 61 PRO HD3 H 3.870 0.05 2 436 61 61 PRO HG2 H 1.915 0.05 2 437 61 61 PRO HG3 H 2.066 0.05 2 438 61 61 PRO CA C 64.800 0.5 1 439 61 61 PRO CB C 31.271 0.5 1 440 61 61 PRO CD C 51.236 0.5 1 441 61 61 PRO CG C 27.952 0.5 1 442 62 62 PHE HA H 4.558 0.05 1 443 62 62 PHE HB2 H 3.274 0.05 2 444 62 62 PHE HB3 H 3.316 0.05 2 445 62 62 PHE CA C 58.476 0.5 1 446 62 62 PHE CB C 37.121 0.5 1 447 63 63 GLY H H 8.584 0.05 1 448 63 63 GLY HA2 H 4.070 0.05 2 449 63 63 GLY HA3 H 3.341 0.05 2 450 63 63 GLY CA C 47.897 0.5 1 451 63 63 GLY N N 110.837 0.5 1 452 64 64 THR H H 8.538 0.05 1 453 64 64 THR HA H 4.204 0.05 1 454 64 64 THR HB H 3.613 0.05 1 455 64 64 THR HG2 H 1.246 0.05 1 456 64 64 THR CA C 67.646 0.5 1 457 64 64 THR CB C 67.349 0.5 1 458 64 64 THR CG2 C 22.105 0.5 1 459 64 64 THR N N 114.538 0.5 1 460 65 65 ARG H H 7.534 0.05 1 461 65 65 ARG HA H 4.178 0.05 1 462 65 65 ARG HB2 H 1.910 0.05 2 463 65 65 ARG HB3 H 1.974 0.05 2 464 65 65 ARG HD2 H 3.144 0.05 2 465 65 65 ARG HD3 H 3.133 0.05 2 466 65 65 ARG HG2 H 1.719 0.05 2 467 65 65 ARG HG3 H 1.492 0.05 2 468 65 65 ARG CA C 55.799 0.5 1 469 65 65 ARG CB C 30.146 0.5 1 470 65 65 ARG CD C 43.734 0.5 1 471 65 65 ARG CG C 26.789 0.5 1 472 65 65 ARG N N 121.940 0.5 1 473 66 66 GLU H H 8.427 0.05 1 474 66 66 GLU HA H 4.265 0.05 1 475 66 66 GLU HB2 H 2.075 0.05 2 476 66 66 GLU HB3 H 2.100 0.05 2 477 66 66 GLU HG2 H 2.334 0.05 2 478 66 66 GLU HG3 H 2.454 0.05 2 479 66 66 GLU CA C 58.981 0.5 1 480 66 66 GLU CB C 28.477 0.5 1 481 66 66 GLU CG C 36.257 0.5 1 482 66 66 GLU N N 120.459 0.5 1 483 67 67 CYS H H 8.467 0.05 1 484 67 67 CYS HA H 4.619 0.05 1 485 67 67 CYS HB2 H 3.099 0.05 2 486 67 67 CYS HB3 H 3.151 0.05 2 487 67 67 CYS CA C 59.277 0.5 1 488 67 67 CYS CB C 39.315 0.5 1 489 67 67 CYS N N 121.446 0.5 1 490 68 68 ASP H H 8.002 0.05 1 491 68 68 ASP HA H 4.514 0.05 1 492 68 68 ASP HB2 H 2.684 0.05 2 493 68 68 ASP HB3 H 2.810 0.05 2 494 68 68 ASP CA C 57.902 0.5 1 495 68 68 ASP CB C 40.393 0.5 1 496 68 68 ASP N N 120.459 0.5 1 497 69 69 HIS H H 8.564 0.05 1 498 69 69 HIS HA H 4.510 0.05 1 499 69 69 HIS HB2 H 3.375 0.05 2 500 69 69 HIS HB3 H 3.400 0.05 2 501 69 69 HIS CA C 58.127 0.5 1 502 69 69 HIS CB C 28.480 0.5 1 503 69 69 HIS N N 118.732 0.5 1 504 70 70 TYR H H 8.765 0.05 1 505 70 70 TYR HA H 3.706 0.05 1 506 70 70 TYR HB2 H 3.460 0.05 2 507 70 70 TYR HB3 H 3.205 0.05 2 508 70 70 TYR HD1 H 7.589 0.05 1 509 70 70 TYR CA C 63.989 0.5 1 510 70 70 TYR CB C 40.145 0.5 1 511 70 70 TYR N N 125.887 0.5 1 512 71 71 VAL H H 8.295 0.05 1 513 71 71 VAL HA H 3.554 0.05 1 514 71 71 VAL HB H 2.459 0.05 1 515 71 71 VAL HG1 H 1.448 0.05 4 516 71 71 VAL HG2 H 1.024 0.05 4 517 71 71 VAL CA C 67.021 0.5 1 518 71 71 VAL CB C 32.084 0.5 1 519 71 71 VAL CG1 C 24.287 0.5 2 520 71 71 VAL CG2 C 21.555 0.5 2 521 71 71 VAL N N 118.239 0.5 1 522 72 72 ASN H H 7.511 0.05 1 523 72 72 ASN HA H 4.558 0.05 1 524 72 72 ASN HB2 H 2.776 0.05 2 525 72 72 ASN HB3 H 2.801 0.05 2 526 72 72 ASN CA C 55.116 0.5 1 527 72 72 ASN CB C 39.569 0.5 1 528 72 72 ASN N N 116.018 0.5 1 529 73 73 SER H H 7.709 0.05 1 530 73 73 SER HA H 4.633 0.05 1 531 73 73 SER HB2 H 3.548 0.05 2 532 73 73 SER HB3 H 3.450 0.05 2 533 73 73 SER CA C 59.832 0.5 1 534 73 73 SER CB C 65.899 0.5 1 535 73 73 SER N N 110.837 0.5 1 536 74 74 LYS H H 7.942 0.05 1 537 74 74 LYS HA H 4.280 0.05 1 538 74 74 LYS HB2 H 0.134 0.05 2 539 74 74 LYS HB3 H 0.860 0.05 2 540 74 74 LYS HD2 H 1.221 0.05 2 541 74 74 LYS HD3 H 1.398 0.05 2 542 74 74 LYS HE2 H 2.799 0.05 2 543 74 74 LYS HG2 H 0.743 0.05 2 544 74 74 LYS HG3 H 0.990 0.05 2 545 74 74 LYS CA C 55.124 0.5 1 546 74 74 LYS CB C 33.198 0.5 1 547 74 74 LYS CD C 27.660 0.5 1 548 74 74 LYS CE C 42.080 0.5 1 549 74 74 LYS CG C 24.338 0.5 1 550 74 74 LYS N N 120.706 0.5 1 551 75 75 VAL H H 7.227 0.05 1 552 75 75 VAL HA H 3.315 0.05 1 553 75 75 VAL HB H 1.870 0.05 1 554 75 75 VAL HG1 H 0.751 0.05 4 555 75 75 VAL HG2 H 0.650 0.05 4 556 75 75 VAL CA C 67.599 0.5 1 557 75 75 VAL CB C 31.540 0.5 1 558 75 75 VAL CG1 C 22.387 0.5 2 559 75 75 VAL CG2 C 25.141 0.5 2 560 75 75 VAL N N 120.147 0.5 1 561 76 76 ASP H H 8.851 0.05 1 562 76 76 ASP HA H 4.402 0.05 1 563 76 76 ASP HB2 H 2.501 0.05 2 564 76 76 ASP HB3 H 2.332 0.05 2 565 76 76 ASP CA C 59.568 0.5 1 566 76 76 ASP CB C 37.667 0.5 1 567 76 76 ASP N N 117.992 0.5 1 568 77 77 PRO HA H 4.158 0.05 1 569 77 77 PRO HB2 H 1.701 0.05 2 570 77 77 PRO HB3 H 2.239 0.05 2 571 77 77 PRO HD2 H 3.270 0.05 2 572 77 77 PRO HG2 H 2.100 0.05 2 573 77 77 PRO HG3 H 1.866 0.05 2 574 77 77 PRO CA C 66.237 0.5 1 575 77 77 PRO CB C 31.347 0.5 1 576 77 77 PRO CD C 49.590 0.5 1 577 77 77 PRO CG C 27.660 0.5 1 578 78 78 ILE H H 7.243 0.05 1 579 78 78 ILE HA H 3.315 0.05 1 580 78 78 ILE HB H 1.811 0.05 1 581 78 78 ILE HD1 H 0.956 0.05 1 582 78 78 ILE HG12 H 0.666 0.05 9 583 78 78 ILE HG13 H 1.703 0.05 9 584 78 78 ILE HG2 H 0.616 0.05 4 585 78 78 ILE CA C 65.957 0.5 1 586 78 78 ILE CB C 38.787 0.5 1 587 78 78 ILE CD1 C 16.909 0.5 1 588 78 78 ILE CG1 C 29.621 0.5 1 589 78 78 ILE CG2 C 17.681 0.5 2 590 78 78 ILE N N 119.472 0.5 1 591 79 79 ILE H H 8.180 0.05 1 592 79 79 ILE HA H 3.218 0.05 1 593 79 79 ILE HB H 1.938 0.05 1 594 79 79 ILE HD1 H 0.805 0.05 1 595 79 79 ILE HG12 H 0.905 0.05 9 596 79 79 ILE HG13 H 1.706 0.05 9 597 79 79 ILE HG2 H 0.892 0.05 4 598 79 79 ILE CA C 65.939 0.5 1 599 79 79 ILE CB C 37.344 0.5 1 600 79 79 ILE CD1 C 13.784 0.5 1 601 79 79 ILE CG1 C 29.067 0.5 1 602 79 79 ILE CG2 C 17.116 0.5 1 603 79 79 ILE N N 119.472 0.5 1 604 80 80 HIS H H 8.671 0.05 1 605 80 80 HIS HA H 4.351 0.05 1 606 80 80 HIS HB2 H 3.197 0.05 2 607 80 80 HIS HB3 H 3.216 0.05 2 608 80 80 HIS HD2 H 7.731 0.05 1 609 80 80 HIS HE1 H 7.205 0.05 1 610 80 80 HIS CA C 58.731 0.5 1 611 80 80 HIS CB C 27.913 0.5 1 612 80 80 HIS N N 117.252 0.5 1 613 81 81 GLU H H 7.720 0.05 1 614 81 81 GLU HA H 3.852 0.05 1 615 81 81 GLU HB2 H 1.922 0.05 2 616 81 81 GLU HB3 H 2.164 0.05 2 617 81 81 GLU HG2 H 2.037 0.05 2 618 81 81 GLU HG3 H 2.335 0.05 2 619 81 81 GLU CA C 58.752 0.5 1 620 81 81 GLU CB C 29.862 0.5 1 621 81 81 GLU CG C 36.247 0.5 1 622 81 81 GLU N N 120.459 0.5 1 623 82 82 LEU H H 7.760 0.05 1 624 82 82 LEU HA H 3.957 0.05 1 625 82 82 LEU HB2 H 0.798 0.05 2 626 82 82 LEU HB3 H 1.347 0.05 2 627 82 82 LEU HD1 H 0.354 0.05 4 628 82 82 LEU HD2 H 0.609 0.05 4 629 82 82 LEU HG H 1.481 0.05 1 630 82 82 LEU CA C 57.607 0.5 1 631 82 82 LEU CB C 41.225 0.5 1 632 82 82 LEU CD1 C 26.558 0.5 2 633 82 82 LEU CD2 C 23.772 0.5 2 634 82 82 LEU CG C 27.102 0.5 1 635 82 82 LEU N N 121.199 0.5 1 636 83 83 GLU H H 8.885 0.05 1 637 83 83 GLU HA H 3.975 0.05 1 638 83 83 GLU HB2 H 1.978 0.05 2 639 83 83 GLU HB3 H 2.114 0.05 2 640 83 83 GLU HG2 H 2.520 0.05 2 641 83 83 GLU HG3 H 2.381 0.05 2 642 83 83 GLU CA C 58.691 0.5 1 643 83 83 GLU CB C 29.311 0.5 1 644 83 83 GLU CG C 36.489 0.5 1 645 83 83 GLU N N 121.199 0.5 1 646 84 84 GLY H H 7.496 0.05 1 647 84 84 GLY HA2 H 4.085 0.05 2 648 84 84 GLY HA3 H 3.768 0.05 2 649 84 84 GLY CA C 45.046 0.5 1 650 84 84 GLY N N 105.656 0.5 1 651 85 85 GLY H H 7.473 0.05 1 652 85 85 GLY HA2 H 4.367 0.05 2 653 85 85 GLY HA3 H 3.623 0.05 2 654 85 85 GLY CA C 44.875 0.5 1 655 85 85 GLY N N 106.396 0.5 1 656 86 86 THR H H 7.672 0.05 1 657 86 86 THR HA H 3.900 0.05 1 658 86 86 THR HB H 3.588 0.05 1 659 86 86 THR HG2 H 1.166 0.05 1 660 86 86 THR CA C 63.478 0.5 1 661 86 86 THR CB C 68.169 0.5 1 662 86 86 THR CG2 C 22.660 0.5 1 663 86 86 THR N N 120.706 0.5 1 664 87 87 ALA H H 9.043 0.05 1 665 87 87 ALA HA H 4.383 0.05 1 666 87 87 ALA HB H 1.393 0.05 1 667 87 87 ALA CA C 50.940 0.5 1 668 87 87 ALA CB C 17.373 0.5 1 669 87 87 ALA N N 132.796 0.5 1 670 88 88 PRO HA H 3.959 0.05 1 671 88 88 PRO HB2 H 2.085 0.05 2 672 88 88 PRO HB3 H 1.921 0.05 2 673 88 88 PRO HD2 H 3.805 0.05 2 674 88 88 PRO HG2 H 2.185 0.05 2 675 88 88 PRO HG3 H 1.873 0.05 2 676 88 88 PRO CA C 66.206 0.5 1 677 88 88 PRO CB C 32.105 0.5 1 678 88 88 PRO CD C 50.683 0.5 1 679 88 88 PRO CG C 27.665 0.5 1 680 89 89 LYS H H 8.127 0.05 1 681 89 89 LYS HA H 4.158 0.05 1 682 89 89 LYS HB2 H 1.731 0.05 2 683 89 89 LYS HB3 H 1.781 0.05 2 684 89 89 LYS HD2 H 1.602 0.05 2 685 89 89 LYS HD3 H 1.531 0.05 2 686 89 89 LYS HE2 H 2.902 0.05 2 687 89 89 LYS HG2 H 1.251 0.05 2 688 89 89 LYS HG3 H 1.301 0.05 2 689 89 89 LYS CA C 57.865 0.5 1 690 89 89 LYS CB C 31.817 0.5 1 691 89 89 LYS CD C 29.314 0.5 1 692 89 89 LYS CE C 41.808 0.5 1 693 89 89 LYS CG C 24.072 0.5 1 694 89 89 LYS N N 112.811 0.5 1 695 90 90 ASP H H 7.953 0.05 1 696 90 90 ASP HA H 4.852 0.05 1 697 90 90 ASP HB2 H 2.694 0.05 2 698 90 90 ASP HB3 H 2.522 0.05 2 699 90 90 ASP CA C 55.394 0.5 1 700 90 90 ASP CB C 42.883 0.5 1 701 90 90 ASP N N 117.971 0.5 1 702 91 91 VAL H H 7.142 0.05 1 703 91 91 VAL HA H 3.306 0.05 1 704 91 91 VAL HB H 1.846 0.05 1 705 91 91 VAL HG1 H 0.843 0.05 4 706 91 91 VAL HG2 H 0.832 0.05 4 707 91 91 VAL CA C 67.622 0.5 1 708 91 91 VAL CB C 31.798 0.5 1 709 91 91 VAL CG1 C 24.041 0.5 2 710 91 91 VAL CG2 C 22.240 0.5 2 711 91 91 VAL N N 120.213 0.5 1 712 92 92 CYS H H 8.780 0.05 1 713 92 92 CYS HA H 4.151 0.05 1 714 92 92 CYS HB2 H 2.784 0.05 2 715 92 92 CYS HB3 H 2.856 0.05 2 716 92 92 CYS CA C 58.998 0.5 1 717 92 92 CYS CB C 41.242 0.5 1 718 92 92 CYS N N 117.499 0.5 1 719 93 93 THR H H 8.215 0.05 1 720 93 93 THR HA H 4.412 0.05 1 721 93 93 THR HB H 4.099 0.05 1 722 93 93 THR HG2 H 1.100 0.05 1 723 93 93 THR CA C 64.825 0.5 1 724 93 93 THR CB C 68.177 0.5 1 725 93 93 THR CG2 C 21.846 0.5 1 726 93 93 THR N N 117.499 0.5 1 727 94 94 LYS H H 8.298 0.05 1 728 94 94 LYS HA H 3.920 0.05 1 729 94 94 LYS HB2 H 1.788 0.05 2 730 94 94 LYS HB3 H 1.894 0.05 2 731 94 94 LYS HD2 H 1.406 0.05 2 732 94 94 LYS HD3 H 1.555 0.05 2 733 94 94 LYS HG2 H 1.196 0.05 2 734 94 94 LYS HG3 H 1.350 0.05 2 735 94 94 LYS CA C 60.106 0.5 1 736 94 94 LYS CB C 32.657 0.5 1 737 94 94 LYS CD C 30.142 0.5 1 738 94 94 LYS CG C 25.427 0.5 1 739 94 94 LYS N N 127.121 0.5 1 740 95 95 LEU H H 7.621 0.05 1 741 95 95 LEU HA H 4.229 0.05 1 742 95 95 LEU HB2 H 1.771 0.05 2 743 95 95 LEU HB3 H 1.547 0.05 2 744 95 95 LEU HD1 H 0.735 0.05 4 745 95 95 LEU HG H 0.675 0.05 1 746 95 95 LEU CA C 54.854 0.5 1 747 95 95 LEU CB C 42.372 0.5 1 748 95 95 LEU CD1 C 22.043 0.5 2 749 95 95 LEU CG C 26.533 0.5 1 750 95 95 LEU N N 114.538 0.5 1 751 96 96 ASN H H 7.967 0.05 1 752 96 96 ASN HA H 4.402 0.05 1 753 96 96 ASN HB2 H 3.081 0.05 2 754 96 96 ASN HB3 H 2.931 0.05 2 755 96 96 ASN CA C 55.142 0.5 1 756 96 96 ASN CB C 37.094 0.5 1 757 96 96 ASN N N 113.551 0.5 1 758 97 97 GLU H H 8.090 0.05 1 759 97 97 GLU HA H 4.138 0.05 1 760 97 97 GLU HB2 H 2.257 0.05 2 761 97 97 GLU HG2 H 2.150 0.05 2 762 97 97 GLU CA C 57.313 0.5 1 763 97 97 GLU CB C 31.232 0.5 1 764 97 97 GLU CG C 36.257 0.5 1 765 97 97 GLU N N 116.018 0.5 1 766 98 98 CYS H H 7.052 0.05 1 767 98 98 CYS HA H 4.527 0.05 1 768 98 98 CYS HB2 H 1.958 0.05 2 769 98 98 CYS HB3 H 3.190 0.05 2 770 98 98 CYS CA C 52.914 0.5 1 771 98 98 CYS CB C 46.223 0.5 1 772 98 98 CYS N N 112.811 0.5 1 773 99 99 PRO HA H 4.433 0.05 1 774 99 99 PRO HB2 H 2.039 0.05 2 775 99 99 PRO HB3 H 2.261 0.05 2 776 99 99 PRO HD2 H 3.337 0.05 2 777 99 99 PRO HD3 H 3.486 0.05 2 778 99 99 PRO HG2 H 1.748 0.05 2 779 99 99 PRO HG3 H 1.824 0.05 2 780 99 99 PRO CA C 64.546 0.5 1 781 99 99 PRO CB C 33.651 0.5 1 782 99 99 PRO CD C 49.825 0.5 1 783 99 99 PRO CG C 25.131 0.5 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 11 '11,11' '59,59,59' '124,124,124,125,125,125' '136,136,136,137,137,137' '146,146,146,147,147,147' '264,264,264,265,265,265' '277,277,277' '385,385,385,386,386,386' '424,424,424' '515,515,515,516,516,516' '554,554,554,555,555,555' '584,584,584' '597,597,597,627,627,627,628,628,628' '705,705,705,706,706,706' '744,744,744' stop_ save_