data_5329 #Corrected using PDB structure: 1L7YA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 32 S HA 5.66 4.95 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 12 S N 115.96 127.09 # 82 S N 107.46 120.22 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 64 G H 7.92 5.75 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.03 0.07 0.23 -0.16 -0.14 -0.02 # #bmr5329.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5329.str file): #HA CA CB CO N HN #N/A +0.15 +0.15 -0.16 -0.14 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.16 +/-0.19 +/-0.15 +/-0.45 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.838 0.969 0.996 0.854 0.788 0.577 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.152 0.760 0.891 0.670 1.989 0.360 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Side Chain 1H, 13C, and 15N chemical shift assignments for conserved eukaryotic protein ZK652.3 from C. elegans ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Chiang Yiwen . . 3 Deyou Zheng . . 4 Montelione Gaetano T. . 5 Kennedy Michael A. . stop_ _BMRB_accession_number 5329 _BMRB_flat_file_name bmr5329.str _Entry_type new _Submission_date 2002-03-20 _Accession_date 2002-03-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 427 '15N chemical shifts' 85 '13C chemical shifts' 365 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; NMR Structure of Conserved Eukaryotic Protein ZK652.3 from C. elegans: A Ubiquitin-like fold ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22199947 _PubMed_ID 12211038 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Chiang Yiwen . . 3 Zheng Deyou . . 4 Montelione Gaetano T. . 5 Kennedy Michael A. . stop_ _Journal_abbreviation Proteins _Journal_volume 48 _Journal_issue 4 _Page_first 733 _Page_last 736 _Year 2002 loop_ _Keyword "NESG, Northeast Structural Genomics" "Consortium Structural Genomics" stop_ save_ ################################## # Molecular system description # ################################## save_system_ZK652.3 _Saveframe_category molecular_system _Mol_system_name "C. elegans protein ZK652.3" _Abbreviation_common ZK652.3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "ZK652.3" $ZK652.3 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1L7Y ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_ZK652.3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ZK652.3 _Name_variant . _Abbreviation_common ZK652.3 _Molecular_mass 9800 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MSGGTAATTAGSKVTFKITL TSDPKLPFKVLSVPESTPFT AVLKFAAEEFKVPAATSAII TNDGVGVNPAQPAGNIFLKH GSELRLIPRDRVGH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLY 4 GLY 5 THR 6 ALA 7 ALA 8 THR 9 THR 10 ALA 11 GLY 12 SER 13 LYS 14 VAL 15 THR 16 PHE 17 LYS 18 ILE 19 THR 20 LEU 21 THR 22 SER 23 ASP 24 PRO 25 LYS 26 LEU 27 PRO 28 PHE 29 LYS 30 VAL 31 LEU 32 SER 33 VAL 34 PRO 35 GLU 36 SER 37 THR 38 PRO 39 PHE 40 THR 41 ALA 42 VAL 43 LEU 44 LYS 45 PHE 46 ALA 47 ALA 48 GLU 49 GLU 50 PHE 51 LYS 52 VAL 53 PRO 54 ALA 55 ALA 56 THR 57 SER 58 ALA 59 ILE 60 ILE 61 THR 62 ASN 63 ASP 64 GLY 65 VAL 66 GLY 67 VAL 68 ASN 69 PRO 70 ALA 71 GLN 72 PRO 73 ALA 74 GLY 75 ASN 76 ILE 77 PHE 78 LEU 79 LYS 80 HIS 81 GLY 82 SER 83 GLU 84 LEU 85 ARG 86 LEU 87 ILE 88 PRO 89 ARG 90 ASP 91 ARG 92 VAL 93 GLY 94 HIS stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-28 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 PDB 1L7Y "A Chain A, Solution Nmr Structure Of C.Elegans Protein Zk652.3. Northeast Structural GenomicsConsortium Target Wr41." 100.00 94 100 100 5e-47 GenBank AAA28214.1 "Hypothetical protein ZK652.3[Caenorhabditis elegans]" 100.00 94 100 100 5e-47 GenBank AAG50218.1 "3H949 [Caenorhabditis elegans]" 100.00 94 100 100 5e-47 PIR S44903 "ZK652.3 protein - Caenorhabditis elegans" 100.00 94 100 100 5e-47 REF NP_498705.1 "protein similar to human bone marrowprotein BM-002 (9.8 kD) (3I949) [Caenorhabditiselegans]" 100.00 94 100 100 5e-47 SWISS-PROT P34661 "YOY3_CAEEL Hypothetical UPF0185 proteinZK652.3 in chromosome III" 100.00 94 100 100 5e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ZK652.3 "C. elegans" 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 $ZK652.3 'recombinant technology' "E. coli" Escherichia coli BL21(DE3)pLysS pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZK652.3 0.9 mM "[U-99% 15N]" "ammonium acetate" 10 mm . "sodium chloride" 50 mm . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZK652.3 0.9 mM "[U-99% 13C; U-99% 15N]" "ammonium acetate" 10 mm . "sodium chloride" 50 mm . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZK652.3 0.9 mM "[U-10% 13C; U-99% 15N]" "ammonium acetate" 10 mm . "sodium chloride" 50 mm . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 98 loop_ _Task "processing" "assignment" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model UNITY _Field_strength 600 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 600 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 750 save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D 1H-15N HSQC 3D 1H-15N NOESY-HSQC 3D HNHA 2D 1H-13C HSQC HNCACB HNCO CBCA(CO)NH CBCACOCAHA HCCH-TOCSY HCC-TOCSY-NNH CCC-TOCSY-NNH 3D CN-NOESY-HSQC 4D CC-NOESY ; save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.05 n/a temperature 298 1 K 'ionic strength' 0.06 0.005 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "ZK652.3" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET C C 175.94 0.1 1 2 1 MET CA C 55.75 0.1 1 3 1 MET CB C 33.15 0.1 1 4 2 SER H H 8.34 0.01 1 5 2 SER C C 174.74 0.1 1 6 2 SER CA C 58.55 0.1 1 7 2 SER CB C 64.05 0.1 1 8 2 SER N N 116.96 0.1 1 9 3 GLY H H 8.45 0.01 1 10 3 GLY C C 174.44 0.1 1 11 3 GLY CA C 45.55 0.1 1 12 3 GLY N N 110.76 0.1 1 13 4 GLY H H 8.29 0.01 1 14 4 GLY CA C 45.55 0.1 1 15 5 THR C C 174.34 0.1 1 16 5 THR CA C 61.95 0.1 1 17 5 THR CB C 70.05 0.1 1 18 6 ALA H H 8.33 0.01 1 19 6 ALA C C 177.34 0.1 1 20 6 ALA CA C 52.75 0.1 1 21 6 ALA CB C 19.25 0.1 1 22 6 ALA N N 123.06 0.1 1 23 7 ALA H H 8.26 0.01 1 24 7 ALA C C 177.94 0.1 1 25 7 ALA CA C 52.85 0.1 1 26 7 ALA CB C 19.45 0.1 1 27 7 ALA N N 123.06 0.1 1 28 8 THR H H 8.11 0.01 1 29 8 THR C C 174.74 0.1 1 30 8 THR CA C 61.85 0.1 1 31 8 THR CB C 69.85 0.1 1 32 8 THR N N 112.76 0.1 1 33 9 THR H H 8.09 0.01 1 34 9 THR C C 174.24 0.1 1 35 9 THR CA C 61.95 0.1 1 36 9 THR CB C 70.05 0.1 1 37 9 THR N N 115.76 0.1 1 38 10 ALA H H 8.35 0.01 1 39 10 ALA C C 177.94 0.1 1 40 10 ALA CA C 52.95 0.1 1 41 10 ALA CB C 19.45 0.1 1 42 10 ALA N N 126.46 0.1 1 43 11 GLY H H 8.36 0.01 1 44 11 GLY C C 173.94 0.1 1 45 11 GLY CA C 45.35 0.1 1 46 11 GLY N N 108.16 0.1 1 47 12 SER H H 8.30 0.01 1 48 12 SER HA H 4.44 0.01 1 49 12 SER HB2 H 3.85 0.01 1 50 12 SER HB3 H 3.85 0.01 1 51 12 SER C C 173.84 0.1 1 52 12 SER CA C 58.75 0.1 1 53 12 SER CB C 64.05 0.1 1 54 12 SER N N 115.96 0.1 1 55 13 LYS H H 8.28 0.01 1 56 13 LYS HA H 4.69 0.01 1 57 13 LYS HB2 H 1.41 0.01 2 58 13 LYS HB3 H 1.47 0.01 2 59 13 LYS HG2 H 0.95 0.01 2 60 13 LYS HG3 H 1.35 0.01 2 61 13 LYS HD2 H 1.38 0.01 2 62 13 LYS HE2 H 2.83 0.01 2 63 13 LYS C C 175.84 0.1 1 64 13 LYS CA C 55.65 0.1 1 65 13 LYS CB C 35.05 0.1 1 66 13 LYS CG C 25.45 0.1 1 67 13 LYS CD C 29.25 0.1 1 68 13 LYS N N 121.86 0.1 1 69 14 VAL H H 8.72 0.01 1 70 14 VAL HA H 4.01 0.01 1 71 14 VAL HB H 1.07 0.01 1 72 14 VAL HG1 H 0.39 0.01 1 73 14 VAL HG2 H 0.56 0.01 1 74 14 VAL C C 173.74 0.1 1 75 14 VAL CA C 59.35 0.1 1 76 14 VAL CB C 33.85 0.1 1 77 14 VAL CG1 C 23.15 0.1 1 78 14 VAL CG2 C 19.85 0.1 1 79 14 VAL N N 115.96 0.1 1 80 15 THR H H 7.27 0.01 1 81 15 THR HA H 5.05 0.01 1 82 15 THR HB H 3.63 0.01 1 83 15 THR HG2 H 0.99 0.01 1 84 15 THR C C 172.94 0.1 1 85 15 THR CA C 61.65 0.1 1 86 15 THR CB C 71.05 0.1 1 87 15 THR CG2 C 22.15 0.1 1 88 15 THR N N 118.06 0.1 1 89 16 PHE H H 9.10 0.01 1 90 16 PHE HA H 5.45 0.01 1 91 16 PHE HB2 H 2.68 0.01 2 92 16 PHE HB3 H 3.24 0.01 2 93 16 PHE HD1 H 7.44 0.01 3 94 16 PHE HE1 H 7.33 0.01 3 95 16 PHE HZ H 7.74 0.01 1 96 16 PHE C C 173.64 0.1 1 97 16 PHE CA C 56.75 0.1 1 98 16 PHE CB C 43.85 0.1 1 99 16 PHE CD1 C 132.85 0.1 3 100 16 PHE CE1 C 131.25 0.1 3 101 16 PHE CZ C 129.55 0.1 1 102 16 PHE N N 122.76 0.1 1 103 17 LYS H H 9.21 0.01 1 104 17 LYS HA H 5.12 0.01 1 105 17 LYS HB2 H 1.64 0.01 2 106 17 LYS HB3 H 1.73 0.01 2 107 17 LYS HG2 H 1.10 0.01 2 108 17 LYS HG3 H 1.27 0.01 2 109 17 LYS HE2 H 1.82 0.01 2 110 17 LYS HE3 H 2.16 0.01 2 111 17 LYS C C 174.94 0.1 1 112 17 LYS CA C 55.65 0.1 1 113 17 LYS CB C 34.75 0.1 1 114 17 LYS CG C 25.35 0.1 1 115 17 LYS CD C 29.65 0.1 1 116 17 LYS CE C 41.25 0.1 1 117 17 LYS N N 123.26 0.1 1 118 18 ILE H H 9.33 0.01 1 119 18 ILE HA H 5.03 0.01 1 120 18 ILE HB H 1.99 0.01 1 121 18 ILE HG12 H 1.22 0.01 2 122 18 ILE HG13 H 1.57 0.01 2 123 18 ILE HG2 H 0.88 0.01 1 124 18 ILE HD1 H 0.80 0.01 1 125 18 ILE C C 175.34 0.1 1 126 18 ILE CA C 59.85 0.1 1 127 18 ILE CB C 39.75 0.1 1 128 18 ILE CG1 C 28.15 0.1 1 129 18 ILE CG2 C 19.25 0.1 1 130 18 ILE CD1 C 13.55 0.1 1 131 18 ILE N N 126.66 0.1 1 132 19 THR H H 8.53 0.01 1 133 19 THR HA H 5.01 0.01 1 134 19 THR HB H 3.91 0.01 1 135 19 THR HG2 H 1.06 0.01 1 136 19 THR C C 173.34 0.1 1 137 19 THR CA C 62.65 0.1 1 138 19 THR CB C 70.85 0.1 1 139 19 THR CG2 C 21.95 0.1 1 140 19 THR N N 123.96 0.1 1 141 20 LEU H H 8.39 0.01 1 142 20 LEU HA H 4.48 0.01 1 143 20 LEU HB2 H -0.39 0.01 2 144 20 LEU HB3 H 1.49 0.01 2 145 20 LEU HG H 1.19 0.01 1 146 20 LEU HD1 H 0.60 0.01 1 147 20 LEU HD2 H 0.69 0.01 1 148 20 LEU CA C 54.15 0.1 1 149 20 LEU CB C 41.25 0.1 1 150 20 LEU CG C 27.55 0.1 1 151 20 LEU CD1 C 23.85 0.1 1 152 20 LEU CD2 C 26.35 0.1 1 153 20 LEU N N 129.86 0.1 1 154 21 THR H H 7.69 0.01 1 155 21 THR HA H 4.15 0.01 1 156 21 THR HB H 4.23 0.01 1 157 21 THR HG2 H 1.17 0.01 1 158 21 THR C C 175.14 0.1 1 159 21 THR CA C 64.25 0.1 1 160 21 THR CB C 68.75 0.1 1 161 21 THR CG2 C 22.75 0.1 1 162 22 SER H H 7.46 0.01 1 163 22 SER HA H 4.24 0.01 1 164 22 SER HB2 H 3.62 0.01 2 165 22 SER HB3 H 4.02 0.01 2 166 22 SER C C 173.04 0.1 1 167 22 SER CA C 58.75 0.1 1 168 22 SER CB C 62.95 0.1 1 169 22 SER N N 112.06 0.1 1 170 23 ASP H H 6.81 0.01 1 171 23 ASP HA H 5.09 0.01 1 172 23 ASP HB2 H 2.40 0.01 2 173 23 ASP HB3 H 2.70 0.01 2 174 23 ASP CA C 50.55 0.1 1 175 23 ASP CB C 44.15 0.1 1 176 23 ASP N N 122.76 0.1 1 177 24 PRO HA H 4.43 0.01 1 178 24 PRO HB2 H 2.02 0.01 2 179 24 PRO HB3 H 2.38 0.01 2 180 24 PRO HG2 H 2.03 0.01 2 181 24 PRO HD2 H 3.82 0.01 2 182 24 PRO HD3 H 3.89 0.01 2 183 24 PRO C C 177.84 0.1 1 184 24 PRO CA C 64.35 0.1 1 185 24 PRO CB C 32.35 0.1 1 186 24 PRO CG C 27.05 0.1 1 187 24 PRO CD C 51.25 0.1 1 188 25 LYS H H 8.72 0.01 1 189 25 LYS HA H 4.18 0.01 1 190 25 LYS HB2 H 1.77 0.01 2 191 25 LYS HB3 H 1.84 0.01 2 192 25 LYS HG2 H 1.44 0.01 2 193 25 LYS HD2 H 1.70 0.01 2 194 25 LYS CA C 57.25 0.1 1 195 25 LYS CB C 31.65 0.1 1 196 25 LYS CG C 25.65 0.1 1 197 25 LYS CD C 28.85 0.1 1 198 25 LYS N N 117.86 0.1 1 199 28 PHE HB2 H 2.82 0.01 2 200 28 PHE HB3 H 3.12 0.01 2 201 28 PHE HD1 H 7.13 0.01 3 202 28 PHE HE1 H 7.41 0.01 3 203 28 PHE C C 174.74 0.1 1 204 28 PHE CA C 55.15 0.1 1 205 28 PHE CB C 43.25 0.1 1 206 28 PHE CD1 C 133.05 0.1 1 207 29 LYS H H 9.05 0.01 1 208 29 LYS HA H 4.75 0.01 1 209 29 LYS HB2 H 1.41 0.01 2 210 29 LYS HB3 H 1.67 0.01 2 211 29 LYS HG2 H 0.75 0.01 2 212 29 LYS HG3 H 0.99 0.01 2 213 29 LYS HD2 H 1.25 0.01 2 214 29 LYS HD3 H 1.49 0.01 2 215 29 LYS HE2 H 2.46 0.01 1 216 29 LYS HE3 H 2.46 0.01 1 217 29 LYS C C 175.04 0.1 1 218 29 LYS CA C 53.85 0.1 1 219 29 LYS CB C 36.25 0.1 1 220 29 LYS CG C 24.95 0.1 1 221 29 LYS CD C 27.95 0.1 1 222 29 LYS CE C 41.95 0.1 1 223 29 LYS N N 119.96 0.1 1 224 30 VAL H H 8.71 0.01 1 225 30 VAL HA H 5.28 0.01 1 226 30 VAL HB H 2.02 0.01 1 227 30 VAL HG1 H 0.88 0.01 2 228 30 VAL HG2 H 1.12 0.01 2 229 30 VAL C C 175.44 0.1 1 230 30 VAL CA C 61.65 0.1 1 231 30 VAL CB C 33.15 0.1 1 232 30 VAL CG1 C 21.25 0.1 2 233 30 VAL CG2 C 21.85 0.1 2 234 30 VAL N N 124.16 0.1 1 235 31 LEU H H 9.14 0.01 1 236 31 LEU HA H 4.79 0.01 1 237 31 LEU HB2 H 1.51 0.01 1 238 31 LEU HB3 H 1.51 0.01 1 239 31 LEU HG H 1.49 0.01 1 240 31 LEU HD1 H 0.68 0.01 1 241 31 LEU HD2 H 0.79 0.01 1 242 31 LEU C C 174.34 0.1 1 243 31 LEU CA C 54.25 0.1 1 244 31 LEU CB C 45.75 0.1 1 245 31 LEU CG C 27.55 0.1 1 246 31 LEU CD1 C 25.55 0.1 1 247 31 LEU CD2 C 25.95 0.1 1 248 31 LEU N N 127.86 0.1 1 249 32 SER H H 8.57 0.01 1 250 32 SER HA H 5.69 0.01 1 251 32 SER HB2 H 3.53 0.01 1 252 32 SER HB3 H 3.53 0.01 1 253 32 SER C C 174.24 0.1 1 254 32 SER CA C 56.85 0.1 1 255 32 SER CB C 64.45 0.1 1 256 32 SER N N 118.46 0.1 1 257 33 VAL H H 8.91 0.01 1 258 33 VAL HA H 5.03 0.01 1 259 33 VAL HB H 2.31 0.01 1 260 33 VAL HG1 H 0.95 0.01 1 261 33 VAL HG2 H 0.83 0.01 1 262 33 VAL CA C 57.65 0.1 1 263 33 VAL CB C 34.55 0.1 1 264 33 VAL CG1 C 22.75 0.1 1 265 33 VAL CG2 C 18.55 0.1 1 266 33 VAL N N 117.46 0.1 1 267 34 PRO HA H 4.62 0.01 1 268 34 PRO HB2 H 2.17 0.01 2 269 34 PRO HB3 H 2.54 0.01 2 270 34 PRO HG2 H 1.90 0.01 1 271 34 PRO HD2 H 3.70 0.01 1 272 34 PRO HD3 H 3.87 0.01 1 273 34 PRO C C 178.84 0.1 1 274 34 PRO CA C 63.35 0.1 1 275 34 PRO CB C 32.35 0.1 1 276 34 PRO CG C 28.25 0.1 1 277 34 PRO CD C 50.85 0.1 1 278 35 GLU H H 8.83 0.01 1 279 35 GLU HA H 3.87 0.01 1 280 35 GLU HB2 H 2.03 0.01 2 281 35 GLU HB3 H 2.12 0.01 2 282 35 GLU HG2 H 2.31 0.01 2 283 35 GLU HG3 H 2.34 0.01 2 284 35 GLU C C 175.94 0.1 1 285 35 GLU CA C 59.75 0.1 1 286 35 GLU CB C 29.65 0.1 1 287 35 GLU CG C 35.95 0.1 1 288 35 GLU N N 122.56 0.1 1 289 36 SER H H 7.86 0.01 1 290 36 SER HA H 4.49 0.01 1 291 36 SER HB2 H 4.15 0.01 1 292 36 SER HB3 H 4.15 0.01 1 293 36 SER C C 174.84 0.1 1 294 36 SER CA C 58.65 0.1 1 295 36 SER CB C 63.65 0.1 1 296 36 SER N N 109.56 0.1 1 297 37 THR H H 7.89 0.01 1 298 37 THR HA H 4.29 0.01 1 299 37 THR HB H 4.03 0.01 1 300 37 THR HG2 H 1.35 0.01 1 301 37 THR CA C 62.45 0.1 1 302 37 THR CB C 71.15 0.1 1 303 37 THR CG2 C 20.95 0.1 1 304 37 THR N N 122.76 0.1 1 305 38 PRO HA H 4.54 0.01 1 306 38 PRO HB2 H 2.11 0.01 2 307 38 PRO HB3 H 2.36 0.01 2 308 38 PRO HG2 H 2.10 0.01 2 309 38 PRO HG3 H 2.18 0.01 2 310 38 PRO HD2 H 3.88 0.01 2 311 38 PRO HD3 H 4.05 0.01 2 312 38 PRO C C 178.24 0.1 1 313 38 PRO CA C 63.15 0.1 1 314 38 PRO CB C 32.15 0.1 1 315 38 PRO CG C 28.05 0.1 1 316 38 PRO CD C 51.05 0.1 1 317 39 PHE H H 9.34 0.01 1 318 39 PHE HA H 4.00 0.01 1 319 39 PHE HB2 H 3.01 0.01 2 320 39 PHE HB3 H 3.58 0.01 2 321 39 PHE HD1 H 6.78 0.01 3 322 39 PHE HE1 H 6.30 0.01 3 323 39 PHE HZ H 6.50 0.01 1 324 39 PHE C C 176.64 0.1 1 325 39 PHE CA C 62.45 0.1 1 326 39 PHE CB C 39.05 0.1 1 327 39 PHE CD1 C 131.55 0.1 3 328 39 PHE CE1 C 130.45 0.1 3 329 39 PHE CZ C 128.65 0.1 1 330 39 PHE N N 126.26 0.1 1 331 40 THR H H 7.95 0.01 1 332 40 THR HA H 3.73 0.01 1 333 40 THR HB H 4.15 0.01 1 334 40 THR HG2 H 1.28 0.01 1 335 40 THR C C 176.14 0.1 1 336 40 THR CA C 65.35 0.1 1 337 40 THR CB C 68.35 0.1 1 338 40 THR CG2 C 22.95 0.1 1 339 40 THR N N 112.46 0.1 1 340 41 ALA H H 7.81 0.01 1 341 41 ALA HA H 4.06 0.01 1 342 41 ALA HB H 1.39 0.01 1 343 41 ALA C C 179.74 0.1 1 344 41 ALA CA C 55.05 0.1 1 345 41 ALA CB C 18.45 0.1 1 346 41 ALA N N 123.56 0.1 1 347 42 VAL H H 7.01 0.01 1 348 42 VAL HA H 3.32 0.01 1 349 42 VAL HB H 0.96 0.01 1 350 42 VAL HG1 H 0.39 0.01 1 351 42 VAL HG2 H 0.71 0.01 1 352 42 VAL C C 176.54 0.1 1 353 42 VAL CA C 66.05 0.1 1 354 42 VAL CB C 30.35 0.1 1 355 42 VAL CG1 C 21.45 0.1 1 356 42 VAL CG2 C 23.05 0.1 1 357 42 VAL N N 119.46 0.1 1 358 43 LEU H H 7.40 0.01 1 359 43 LEU HA H 3.69 0.01 1 360 43 LEU HB2 H 1.28 0.01 1 361 43 LEU HB3 H 1.76 0.01 1 362 43 LEU HG H 1.48 0.01 1 363 43 LEU HD1 H 0.87 0.01 1 364 43 LEU HD2 H 0.91 0.01 1 365 43 LEU C C 177.24 0.1 1 366 43 LEU CA C 59.05 0.1 1 367 43 LEU CB C 42.15 0.1 1 368 43 LEU CG C 28.25 0.1 1 369 43 LEU CD1 C 24.55 0.1 1 370 43 LEU CD2 C 25.15 0.1 1 371 43 LEU N N 119.36 0.1 1 372 44 LYS H H 7.65 0.01 1 373 44 LYS HA H 3.79 0.01 1 374 44 LYS HB2 H 1.62 0.01 2 375 44 LYS HB3 H 1.80 0.01 2 376 44 LYS HG2 H 1.29 0.01 2 377 44 LYS HG3 H 1.41 0.01 2 378 44 LYS HD2 H 1.59 0.01 2 379 44 LYS HE2 H 2.93 0.01 2 380 44 LYS C C 177.94 0.1 1 381 44 LYS CA C 60.35 0.1 1 382 44 LYS CB C 32.65 0.1 1 383 44 LYS CG C 25.25 0.1 1 384 44 LYS CD C 29.65 0.1 1 385 44 LYS CE C 42.15 0.1 1 386 44 LYS N N 117.36 0.1 1 387 45 PHE H H 7.71 0.01 1 388 45 PHE HA H 4.44 0.01 1 389 45 PHE HB2 H 3.12 0.01 2 390 45 PHE HB3 H 3.18 0.01 2 391 45 PHE HD1 H 7.12 0.01 3 392 45 PHE C C 177.64 0.1 1 393 45 PHE CA C 60.05 0.1 1 394 45 PHE CB C 39.25 0.1 1 395 45 PHE CD1 C 131.65 0.1 3 396 45 PHE N N 117.96 0.1 1 397 46 ALA H H 8.66 0.01 1 398 46 ALA HA H 3.55 0.01 1 399 46 ALA HB H 1.38 0.01 1 400 46 ALA C C 177.84 0.1 1 401 46 ALA CA C 55.55 0.1 1 402 46 ALA CB C 18.05 0.1 1 403 46 ALA N N 120.66 0.1 1 404 47 ALA H H 8.63 0.01 1 405 47 ALA HA H 3.92 0.01 1 406 47 ALA HB H 1.47 0.01 1 407 47 ALA C C 179.44 0.1 1 408 47 ALA CA C 55.65 0.1 1 409 47 ALA CB C 16.95 0.1 1 410 47 ALA N N 118.96 0.1 1 411 48 GLU H H 8.03 0.01 1 412 48 GLU HA H 4.10 0.01 1 413 48 GLU HB2 H 1.98 0.01 2 414 48 GLU HB3 H 2.17 0.01 2 415 48 GLU HG2 H 2.26 0.01 2 416 48 GLU HG3 H 2.49 0.01 2 417 48 GLU C C 180.34 0.1 1 418 48 GLU CA C 59.35 0.1 1 419 48 GLU CB C 29.15 0.1 1 420 48 GLU CG C 36.55 0.1 1 421 48 GLU N N 116.26 0.1 1 422 49 GLU H H 8.06 0.01 1 423 49 GLU HA H 3.89 0.01 1 424 49 GLU HB2 H 1.45 0.01 2 425 49 GLU HB3 H 1.60 0.01 2 426 49 GLU HG2 H 1.54 0.01 2 427 49 GLU HG3 H 1.76 0.01 2 428 49 GLU C C 178.54 0.1 1 429 49 GLU CA C 59.05 0.1 1 430 49 GLU CB C 29.25 0.1 1 431 49 GLU CG C 35.95 0.1 1 432 49 GLU N N 119.86 0.1 1 433 50 PHE H H 8.05 0.01 1 434 50 PHE HA H 4.62 0.01 1 435 50 PHE HB2 H 2.80 0.01 2 436 50 PHE HB3 H 3.42 0.01 2 437 50 PHE HD1 H 7.22 0.01 3 438 50 PHE HE1 H 6.99 0.01 3 439 50 PHE C C 173.94 0.1 1 440 50 PHE CA C 58.55 0.1 1 441 50 PHE CB C 39.85 0.1 1 442 50 PHE CD1 C 132.45 0.1 3 443 50 PHE CE1 C 130.25 0.1 3 444 50 PHE N N 115.86 0.1 1 445 51 LYS H H 7.93 0.01 1 446 51 LYS HA H 3.91 0.01 1 447 51 LYS HB2 H 1.85 0.01 2 448 51 LYS HB3 H 2.18 0.01 2 449 51 LYS HG2 H 1.32 0.01 1 450 51 LYS HG3 H 1.32 0.01 1 451 51 LYS HD2 H 1.74 0.01 1 452 51 LYS HD3 H 1.74 0.01 1 453 51 LYS HE2 H 3.02 0.01 1 454 51 LYS HE3 H 3.02 0.01 1 455 51 LYS C C 175.74 0.1 1 456 51 LYS CA C 57.15 0.1 1 457 51 LYS CB C 28.75 0.1 1 458 51 LYS CG C 24.85 0.1 1 459 51 LYS CD C 29.05 0.1 1 460 51 LYS CE C 42.55 0.1 1 461 51 LYS N N 116.66 0.1 1 462 52 VAL H H 8.21 0.01 1 463 52 VAL HA H 4.86 0.01 1 464 52 VAL HB H 2.02 0.01 1 465 52 VAL HG1 H 0.83 0.01 1 466 52 VAL HG2 H 0.71 0.01 1 467 52 VAL CA C 57.95 0.1 1 468 52 VAL CB C 32.85 0.1 1 469 52 VAL CG1 C 21.95 0.1 1 470 52 VAL CG2 C 19.25 0.1 1 471 52 VAL N N 112.76 0.1 1 472 53 PRO HA H 4.38 0.01 1 473 53 PRO HB2 H 2.09 0.01 2 474 53 PRO HB3 H 2.30 0.01 2 475 53 PRO HG2 H 1.89 0.01 2 476 53 PRO HD2 H 3.43 0.01 2 477 53 PRO HD3 H 3.76 0.01 2 478 53 PRO C C 178.94 0.1 1 479 53 PRO CA C 62.75 0.1 1 480 53 PRO CB C 31.45 0.1 1 481 53 PRO CG C 28.05 0.1 1 482 53 PRO CD C 50.85 0.1 1 483 54 ALA H H 8.97 0.01 1 484 54 ALA HA H 3.71 0.01 1 485 54 ALA HB H 1.40 0.01 1 486 54 ALA C C 179.84 0.1 1 487 54 ALA CA C 55.65 0.1 1 488 54 ALA CB C 18.35 0.1 1 489 54 ALA N N 130.76 0.1 1 490 55 ALA H H 8.60 0.01 1 491 55 ALA HA H 4.16 0.01 1 492 55 ALA HB H 1.48 0.01 1 493 55 ALA C C 178.74 0.1 1 494 55 ALA CA C 54.85 0.1 1 495 55 ALA CB C 19.15 0.1 1 496 55 ALA N N 115.46 0.1 1 497 56 THR H H 6.92 0.01 1 498 56 THR HA H 4.52 0.01 1 499 56 THR HB H 4.65 0.01 1 500 56 THR HG2 H 1.11 0.01 1 501 56 THR C C 173.94 0.1 1 502 56 THR CA C 60.25 0.1 1 503 56 THR CB C 68.35 0.1 1 504 56 THR CG2 C 21.75 0.1 1 505 56 THR N N 102.16 0.1 1 506 57 SER H H 7.27 0.01 1 507 57 SER HA H 5.04 0.01 1 508 57 SER HB2 H 3.55 0.01 1 509 57 SER HB3 H 3.67 0.01 1 510 57 SER C C 171.14 0.1 1 511 57 SER CA C 59.45 0.1 1 512 57 SER CB C 65.85 0.1 1 513 57 SER N N 118.06 0.1 1 514 58 ALA H H 8.89 0.01 1 515 58 ALA HA H 4.62 0.01 1 516 58 ALA HB H 1.29 0.01 1 517 58 ALA C C 174.54 0.1 1 518 58 ALA CA C 50.95 0.1 1 519 58 ALA CB C 22.45 0.1 1 520 58 ALA N N 124.76 0.1 1 521 59 ILE H H 8.78 0.01 1 522 59 ILE HA H 5.39 0.01 1 523 59 ILE HB H 1.78 0.01 1 524 59 ILE HG12 H 1.30 0.01 2 525 59 ILE HG13 H 1.52 0.01 2 526 59 ILE HG2 H 0.86 0.01 1 527 59 ILE HD1 H 0.75 0.01 1 528 59 ILE C C 175.04 0.1 1 529 59 ILE CA C 58.45 0.1 1 530 59 ILE CB C 38.35 0.1 1 531 59 ILE CG1 C 27.95 0.1 1 532 59 ILE CG2 C 19.55 0.1 1 533 59 ILE CD1 C 12.25 0.1 1 534 59 ILE N N 119.96 0.1 1 535 60 ILE H H 8.96 0.01 1 536 60 ILE HA H 5.31 0.01 1 537 60 ILE HB H 1.59 0.01 1 538 60 ILE HG12 H 0.89 0.01 2 539 60 ILE HG13 H 1.37 0.01 2 540 60 ILE HG2 H 0.72 0.01 1 541 60 ILE HD1 H 0.78 0.01 1 542 60 ILE C C 175.64 0.1 1 543 60 ILE CA C 58.55 0.1 1 544 60 ILE CB C 42.95 0.1 1 545 60 ILE CG1 C 26.25 0.1 1 546 60 ILE CG2 C 17.05 0.1 1 547 60 ILE CD1 C 13.85 0.1 1 548 60 ILE N N 120.76 0.1 1 549 61 THR H H 8.51 0.01 1 550 61 THR HA H 4.57 0.01 1 551 61 THR HB H 4.77 0.01 1 552 61 THR HG2 H 0.81 0.01 1 553 61 THR C C 177.14 0.1 1 554 61 THR CA C 60.75 0.1 1 555 61 THR CB C 71.25 0.1 1 556 61 THR CG2 C 22.05 0.1 1 557 61 THR N N 110.46 0.1 1 558 62 ASN H H 9.49 0.01 1 559 62 ASN HA H 4.36 0.01 1 560 62 ASN HB2 H 2.86 0.01 2 561 62 ASN HB3 H 2.90 0.01 2 562 62 ASN HD21 H 6.84 0.01 2 563 62 ASN HD22 H 7.61 0.01 2 564 62 ASN C C 175.74 0.1 1 565 62 ASN CA C 56.05 0.1 1 566 62 ASN CB C 37.95 0.1 1 567 62 ASN N N 119.66 0.1 1 568 62 ASN ND2 N 111.80 0.1 2 569 63 ASP H H 8.01 0.01 1 570 63 ASP HA H 4.72 0.01 1 571 63 ASP HB2 H 2.71 0.01 2 572 63 ASP HB3 H 2.75 0.01 2 573 63 ASP C C 176.24 0.1 1 574 63 ASP CA C 53.55 0.1 1 575 63 ASP CB C 40.55 0.1 1 576 63 ASP N N 114.86 0.1 1 577 64 GLY H H 7.94 0.01 1 578 64 GLY HA2 H 3.53 0.01 2 579 64 GLY HA3 H 4.16 0.01 2 580 64 GLY C C 173.54 0.1 1 581 64 GLY CA C 46.15 0.1 1 582 64 GLY N N 107.56 0.1 1 583 65 VAL H H 7.53 0.01 1 584 65 VAL HA H 3.93 0.01 1 585 65 VAL HB H 2.01 0.01 1 586 65 VAL HG1 H 0.94 0.01 1 587 65 VAL HG2 H 0.80 0.01 1 588 65 VAL C C 175.84 0.1 1 589 65 VAL CA C 62.55 0.1 1 590 65 VAL CB C 32.65 0.1 1 591 65 VAL CG1 C 20.95 0.1 1 592 65 VAL CG2 C 21.85 0.1 1 593 65 VAL N N 121.96 0.1 1 594 66 GLY H H 8.67 0.01 1 595 66 GLY HA2 H 3.60 0.01 2 596 66 GLY HA3 H 4.29 0.01 2 597 66 GLY C C 173.44 0.1 1 598 66 GLY CA C 46.15 0.1 1 599 66 GLY N N 112.96 0.1 1 600 67 VAL H H 7.98 0.01 1 601 67 VAL HA H 3.86 0.01 1 602 67 VAL HB H 1.57 0.01 1 603 67 VAL HG1 H 0.24 0.01 1 604 67 VAL HG2 H 0.34 0.01 1 605 67 VAL C C 175.04 0.1 1 606 67 VAL CA C 61.15 0.1 1 607 67 VAL CB C 33.35 0.1 1 608 67 VAL CG1 C 21.45 0.1 1 609 67 VAL CG2 C 21.05 0.1 1 610 67 VAL N N 123.46 0.1 1 611 68 ASN H H 8.63 0.01 1 612 68 ASN HA H 4.92 0.01 1 613 68 ASN HB2 H 2.89 0.01 2 614 68 ASN HB3 H 2.94 0.01 2 615 68 ASN HD21 H 7.08 0.01 2 616 68 ASN HD22 H 7.70 0.01 2 617 68 ASN CA C 50.15 0.1 1 618 68 ASN CB C 38.65 0.1 1 619 68 ASN N N 126.76 0.1 1 620 68 ASN ND2 N 111.90 0.1 1 621 69 PRO HA H 4.46 0.01 1 622 69 PRO HB2 H 2.09 0.01 2 623 69 PRO HG2 H 2.04 0.01 2 624 69 PRO HD2 H 3.88 0.01 1 625 69 PRO HD3 H 4.32 0.01 1 626 69 PRO C C 175.14 0.1 1 627 69 PRO CA C 63.85 0.1 1 628 69 PRO CB C 32.35 0.1 1 629 69 PRO CG C 26.85 0.1 1 630 69 PRO CD C 50.75 0.1 1 631 70 ALA H H 7.69 0.01 1 632 70 ALA HA H 4.61 0.01 1 633 70 ALA HB H 1.38 0.01 1 634 70 ALA C C 177.14 0.1 1 635 70 ALA CA C 51.65 0.1 1 636 70 ALA CB C 17.35 0.1 1 637 70 ALA N N 122.76 0.1 1 638 71 GLN H H 8.21 0.01 1 639 71 GLN HA H 4.79 0.01 1 640 71 GLN HB2 H 1.96 0.01 2 641 71 GLN HB3 H 2.11 0.01 2 642 71 GLN HG2 H 2.24 0.01 2 643 71 GLN HG3 H 2.28 0.01 2 644 71 GLN HE21 H 6.96 0.01 2 645 71 GLN HE22 H 8.20 0.01 2 646 71 GLN CA C 54.25 0.1 1 647 71 GLN CB C 30.85 0.1 1 648 71 GLN CG C 34.15 0.1 1 649 71 GLN N N 118.06 0.1 1 650 71 GLN NE2 N 114.00 0.1 1 651 72 PRO HA H 4.54 0.01 1 652 72 PRO HB2 H 2.37 0.01 2 653 72 PRO HB3 H 2.45 0.01 2 654 72 PRO HG2 H 2.11 0.01 2 655 72 PRO HD2 H 3.66 0.01 2 656 72 PRO HD3 H 3.94 0.01 2 657 72 PRO C C 178.04 0.1 1 658 72 PRO CA C 63.05 0.1 1 659 72 PRO CB C 32.45 0.1 1 660 72 PRO CG C 27.95 0.1 1 661 72 PRO CD C 50.75 0.1 1 662 73 ALA H H 9.58 0.01 1 663 73 ALA HA H 4.28 0.01 1 664 73 ALA HB H 1.69 0.01 1 665 73 ALA C C 179.94 0.1 1 666 73 ALA CA C 56.25 0.1 1 667 73 ALA CB C 19.25 0.1 1 668 73 ALA N N 126.26 0.1 1 669 74 GLY H H 10.10 0.01 2 670 74 GLY HA2 H 3.89 0.01 2 671 74 GLY HA3 H 4.29 0.01 2 672 74 GLY C C 175.44 0.1 1 673 74 GLY CA C 47.95 0.1 1 674 74 GLY N N 104.46 0.1 2 675 75 ASN H H 7.48 0.01 1 676 75 ASN HA H 4.55 0.01 1 677 75 ASN HB2 H 2.86 0.01 2 678 75 ASN HB3 H 2.99 0.01 2 679 75 ASN HD21 H 7.09 0.01 2 680 75 ASN HD22 H 7.77 0.01 2 681 75 ASN C C 177.74 0.1 1 682 75 ASN CA C 56.05 0.1 1 683 75 ASN CB C 38.05 0.1 1 684 75 ASN N N 119.56 0.1 1 685 75 ASN ND2 N 110.70 0.1 1 686 76 ILE H H 7.39 0.01 1 687 76 ILE HA H 3.75 0.01 1 688 76 ILE HB H 2.11 0.01 1 689 76 ILE HG12 H 0.85 0.01 2 690 76 ILE HG13 H 1.20 0.01 2 691 76 ILE HG2 H 0.48 0.01 1 692 76 ILE HD1 H 0.45 0.01 1 693 76 ILE C C 177.44 0.1 1 694 76 ILE CA C 63.35 0.1 1 695 76 ILE CB C 36.25 0.1 1 696 76 ILE CG1 C 27.85 0.1 1 697 76 ILE CG2 C 17.45 0.1 1 698 76 ILE CD1 C 11.55 0.1 1 699 76 ILE N N 120.26 0.1 1 700 77 PHE H H 8.60 0.01 1 701 77 PHE HA H 4.46 0.01 1 702 77 PHE HB2 H 3.10 0.01 2 703 77 PHE HB3 H 3.15 0.01 2 704 77 PHE HD1 H 6.83 0.01 3 705 77 PHE HE1 H 7.38 0.01 3 706 77 PHE C C 178.24 0.1 1 707 77 PHE CA C 61.35 0.1 1 708 77 PHE CB C 39.75 0.1 1 709 77 PHE CD1 C 131.75 0.1 3 710 77 PHE CE1 C 131.55 0.1 3 711 77 PHE N N 119.96 0.1 1 712 78 LEU H H 7.99 0.01 1 713 78 LEU HA H 3.86 0.01 1 714 78 LEU HB2 H 1.61 0.01 2 715 78 LEU HB3 H 1.85 0.01 2 716 78 LEU HG H 1.85 0.01 1 717 78 LEU HD1 H 0.94 0.01 2 718 78 LEU C C 178.24 0.1 1 719 78 LEU CA C 57.95 0.1 1 720 78 LEU CB C 42.45 0.1 1 721 78 LEU CG C 27.45 0.1 1 722 78 LEU CD1 C 23.85 0.1 2 723 78 LEU N N 118.76 0.1 1 724 79 LYS H H 7.54 0.01 1 725 79 LYS HA H 3.99 0.01 1 726 79 LYS HB2 H 1.06 0.01 2 727 79 LYS HB3 H 1.40 0.01 2 728 79 LYS HG2 H 0.87 0.01 2 729 79 LYS HG3 H 1.11 0.01 2 730 79 LYS HD2 H 1.46 0.01 2 731 79 LYS HE2 H 2.87 0.01 2 732 79 LYS C C 177.64 0.1 1 733 79 LYS CA C 58.25 0.1 1 734 79 LYS CB C 33.75 0.1 1 735 79 LYS CG C 24.95 0.1 1 736 79 LYS CD C 28.75 0.1 1 737 79 LYS CE C 41.95 0.1 1 738 79 LYS N N 115.86 0.1 1 739 80 HIS H H 8.54 0.01 1 740 80 HIS HA H 4.89 0.01 1 741 80 HIS HB2 H 2.98 0.01 2 742 80 HIS HB3 H 3.14 0.01 2 743 80 HIS HD2 H 6.70 0.01 1 744 80 HIS C C 175.44 0.1 1 745 80 HIS CA C 55.65 0.1 1 746 80 HIS CB C 31.45 0.1 1 747 80 HIS CD2 C 125.45 0.1 1 748 80 HIS N N 113.96 0.1 1 749 81 GLY H H 7.99 0.01 1 750 81 GLY HA2 H 3.33 0.01 2 751 81 GLY HA3 H 4.15 0.01 2 752 81 GLY C C 171.14 0.1 1 753 81 GLY CA C 44.95 0.1 1 754 81 GLY N N 111.16 0.1 1 755 82 SER H H 7.87 0.01 1 756 82 SER HA H 4.75 0.01 1 757 82 SER HB2 H 3.91 0.01 2 758 82 SER HB3 H 4.17 0.01 2 759 82 SER C C 175.64 0.1 1 760 82 SER CA C 60.25 0.1 1 761 82 SER CB C 66.35 0.1 1 762 82 SER N N 107.46 0.1 1 763 83 GLU H H 8.22 0.01 1 764 83 GLU HA H 5.03 0.01 1 765 83 GLU HB2 H 2.00 0.01 2 766 83 GLU HB3 H 2.06 0.01 2 767 83 GLU HG2 H 2.15 0.01 2 768 83 GLU HG3 H 2.40 0.01 2 769 83 GLU C C 174.54 0.1 1 770 83 GLU CA C 56.95 0.1 1 771 83 GLU CB C 29.95 0.1 1 772 83 GLU CG C 36.45 0.1 1 773 83 GLU N N 120.46 0.1 1 774 84 LEU H H 8.68 0.01 1 775 84 LEU HA H 4.97 0.01 1 776 84 LEU HB2 H 1.53 0.01 2 777 84 LEU HB3 H 1.58 0.01 2 778 84 LEU HG H 1.69 0.01 1 779 84 LEU HD1 H 0.62 0.01 1 780 84 LEU HD2 H 0.66 0.01 1 781 84 LEU C C 175.54 0.1 1 782 84 LEU CA C 53.45 0.1 1 783 84 LEU CB C 46.95 0.1 1 784 84 LEU CG C 26.85 0.1 1 785 84 LEU CD1 C 27.55 0.1 1 786 84 LEU CD2 C 23.05 0.1 1 787 84 LEU N N 123.76 0.1 1 788 85 ARG H H 8.86 0.01 1 789 85 ARG HA H 5.20 0.01 1 790 85 ARG HB2 H 1.60 0.01 2 791 85 ARG HB3 H 1.63 0.01 2 792 85 ARG HG2 H 1.48 0.01 2 793 85 ARG HG3 H 1.60 0.01 2 794 85 ARG HD2 H 3.06 0.01 2 795 85 ARG HE H 7.12 0.01 1 796 85 ARG C C 173.44 0.1 1 797 85 ARG CA C 54.85 0.1 1 798 85 ARG CB C 33.15 0.1 1 799 85 ARG CG C 27.35 0.1 1 800 85 ARG CD C 43.95 0.1 1 801 85 ARG N N 119.36 0.1 1 802 85 ARG NE N 84.50 0.1 1 803 86 LEU H H 8.86 0.01 1 804 86 LEU HA H 5.18 0.01 1 805 86 LEU HB2 H 1.10 0.01 2 806 86 LEU HB3 H 1.58 0.01 2 807 86 LEU HG H 1.43 0.01 1 808 86 LEU HD1 H 0.79 0.01 1 809 86 LEU HD2 H 0.71 0.01 1 810 86 LEU C C 175.14 0.1 1 811 86 LEU CA C 54.25 0.1 1 812 86 LEU CB C 44.75 0.1 1 813 86 LEU CG C 28.25 0.1 1 814 86 LEU CD1 C 26.15 0.1 1 815 86 LEU CD2 C 26.25 0.1 1 816 86 LEU N N 124.76 0.1 1 817 87 ILE H H 9.17 0.01 1 818 87 ILE HA H 4.89 0.01 1 819 87 ILE HB H 1.76 0.01 1 820 87 ILE HG12 H 0.97 0.01 2 821 87 ILE HG13 H 1.36 0.01 2 822 87 ILE HG2 H 0.81 0.01 1 823 87 ILE HD1 H 0.74 0.01 1 824 87 ILE CA C 57.85 0.1 1 825 87 ILE CB C 41.05 0.1 1 826 87 ILE CG1 C 26.55 0.1 1 827 87 ILE CG2 C 17.55 0.1 1 828 87 ILE CD1 C 14.25 0.1 1 829 87 ILE N N 124.76 0.1 1 830 88 PRO HA H 4.82 0.01 1 831 88 PRO HB2 H 1.91 0.01 2 832 88 PRO HB3 H 2.23 0.01 2 833 88 PRO HG2 H 1.87 0.01 2 834 88 PRO HG3 H 2.03 0.01 2 835 88 PRO HD2 H 3.59 0.01 2 836 88 PRO HD3 H 3.76 0.01 2 837 88 PRO C C 177.24 0.1 1 838 88 PRO CA C 62.45 0.1 1 839 88 PRO CB C 31.05 0.1 1 840 88 PRO CG C 27.65 0.1 1 841 88 PRO CD C 51.05 0.1 1 842 89 ARG H H 8.46 0.01 1 843 89 ARG HA H 4.08 0.01 1 844 89 ARG HB2 H 1.67 0.01 2 845 89 ARG HG2 H 1.56 0.01 2 846 89 ARG C C 176.24 0.1 1 847 89 ARG CA C 57.55 0.1 1 848 89 ARG CB C 30.75 0.1 1 849 89 ARG CG C 27.25 0.1 1 850 89 ARG CD C 43.45 0.1 1 851 89 ARG N N 122.66 0.1 1 852 90 ASP H H 8.44 0.01 1 853 90 ASP HA H 4.53 0.01 1 854 90 ASP HB2 H 2.64 0.01 2 855 90 ASP C C 176.04 0.1 1 856 90 ASP CA C 54.75 0.1 1 857 90 ASP CB C 41.15 0.1 1 858 90 ASP N N 119.56 0.1 1 859 91 ARG H H 8.11 0.01 1 860 91 ARG HA H 4.34 0.01 1 861 91 ARG C C 176.04 0.1 1 862 91 ARG CA C 55.75 0.1 1 863 91 ARG CB C 30.75 0.1 1 864 91 ARG N N 119.36 0.1 1 865 92 VAL H H 7.94 0.01 1 866 92 VAL C C 176.54 0.1 1 867 92 VAL CA C 63.15 0.1 1 868 92 VAL CB C 32.65 0.1 1 869 92 VAL N N 121.06 0.1 1 870 93 GLY H H 8.55 0.01 1 871 93 GLY C C 173.04 0.1 1 872 93 GLY CA C 45.45 0.1 1 873 93 GLY N N 113.06 0.1 1 874 94 HIS H H 7.90 0.01 1 875 94 HIS CA C 57.05 0.1 1 876 94 HIS CB C 30.25 0.1 1 877 94 HIS N N 122.76 0.1 1 stop_ save_