data_4843 #Corrected using PDB structure: 1IJZA # #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 # 7 S HA 3.92 3.11 # 18 V HA 3.32 4.02 # 52 I HA 4.13 3.42 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 29 C CB 33.91 40.45 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.05 -0.23 -0.28 0.22 0.28 -0.14 # #bmr4843.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4843.str file): #HA CA CB CO N HN #N/A -0.26 -0.26 +0.22 +0.28 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.13 +/-0.17 +/-0.13 +/-0.34 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.751 0.976 0.995 0.849 0.825 0.293 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.148 0.659 0.864 0.659 1.757 0.388 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Secondary Structure and Backbone Resonance Assignments for Human Interleukin-13 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eisenmesser Elan Z. . 2 Horita David A. . 3 Byrd R. Andrew . stop_ _BMRB_accession_number 4843 _BMRB_flat_file_name bmr4843.str _Entry_type new _Submission_date 2000-09-28 _Accession_date 2000-09-28 _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' 572 '13C chemical shifts' 452 '15N chemical shifts' 111 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: Secondary Structure and Backbone Resonance Assignments for Human Interleukin-13 ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eisenmesser Elan Z. . 2 Horita David A. . 3 Byrd R. Andrew . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 19 _Journal_issue 1 _Page_first 93 _Page_last 94 _Year 2000 loop_ _Keyword "hIL-13" "Interleukin-13" "four-helix-bundle" "4-helix" "cytokine" stop_ save_ ################################## # Molecular system description # ################################## save_system_IL-13 _Saveframe_category molecular_system _Mol_system_name Interleukin-13 _Abbreviation_common IL-13 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IL-13 $IL-13 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' save_ ######################## # Monomeric polymers # ######################## save_IL-13 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Interleukin-13 _Name_variant . _Abbreviation_common IL-13 _Molecular_mass 12404 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GGPVPPSTALRELIEELVNI TQNQKAPLCNGSMVWSINLT AGMYCAALESLINVSGCSAI EKTQRMLSGFCPHKVSAGQF SSLHVRDTKIEVAQFVKDLL LHLKKLFREGRFN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLY 3 PRO 4 VAL 5 PRO 6 PRO 7 SER 8 THR 9 ALA 10 LEU 11 ARG 12 GLU 13 LEU 14 ILE 15 GLU 16 GLU 17 LEU 18 VAL 19 ASN 20 ILE 21 THR 22 GLN 23 ASN 24 GLN 25 LYS 26 ALA 27 PRO 28 LEU 29 CYS 30 ASN 31 GLY 32 SER 33 MET 34 VAL 35 TRP 36 SER 37 ILE 38 ASN 39 LEU 40 THR 41 ALA 42 GLY 43 MET 44 TYR 45 CYS 46 ALA 47 ALA 48 LEU 49 GLU 50 SER 51 LEU 52 ILE 53 ASN 54 VAL 55 SER 56 GLY 57 CYS 58 SER 59 ALA 60 ILE 61 GLU 62 LYS 63 THR 64 GLN 65 ARG 66 MET 67 LEU 68 SER 69 GLY 70 PHE 71 CYS 72 PRO 73 HIS 74 LYS 75 VAL 76 SER 77 ALA 78 GLY 79 GLN 80 PHE 81 SER 82 SER 83 LEU 84 HIS 85 VAL 86 ARG 87 ASP 88 THR 89 LYS 90 ILE 91 GLU 92 VAL 93 ALA 94 GLN 95 PHE 96 VAL 97 LYS 98 ASP 99 LEU 100 LEU 101 LEU 102 HIS 103 LEU 104 LYS 105 LYS 106 LEU 107 PHE 108 ARG 109 GLU 110 GLY 111 ARG 112 PHE 113 ASN stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-06-17 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 1GA3 "A Chain A, Nmr Structure Of Interleukin-13" 100.00 113 100 100 10e-60 PDB 1IJZ "A Chain A, Solution Structure Of Human Il-13" 100.00 113 100 100 6e-59 PDB 1IK0 "A Chain A, Solution Structure Of Human Il-13" 100.00 113 100 100 6e-59 EMBL CAA48824.1 "NC30 [Homo sapiens]" 85.61 132 100 100 6e-59 EMBL CAA48823.1 "NC30 [Homo sapiens]" 77.40 146 100 100 6e-59 GenBank AAA36107.1 "interleukin 13" 85.61 132 100 100 6e-59 GenBank AAB01681.1 "interleukin-13 precursor" 85.61 132 100 100 6e-59 GenBank AAK53823.1 "interleukin 13 [Homo sapiens]" 85.61 132 100 100 6e-59 GenBank AAC03535.1 "interleukin 13 precursor [Homo sapiens]" 85.61 132 99 99 2e-58 GenBank AAR32991.1 "interleukin 13 [Pan troglodytes]" 85.61 132 99 100 2e-58 PIR A47481 "interleukin-13 precursor - human" 77.40 146 100 100 6e-59 PRF 1909326A "interleukin 13" 77.40 146 100 100 6e-59 REF NP_002179.2 "interleukin 13 precursor [Homosapiens]" 77.40 146 99 100 2e-58 SWISS-PROT P35225 "IL13_HUMAN Interleukin-13 precursor (IL-13)" 85.61 132 100 100 6e-59 SWISS-PROT P61126 "IL13_PANTR Interleukin-13 precursor (IL-13)" 85.61 132 99 100 2e-58 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide IL-13 29 CYS SG IL-13 57 CYS SG single disulfide IL-13 45 CYS SG IL-13 71 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IL-13 human 9606 Eukaryota Metazoa Homo sapiens 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 _Details $IL-13 'recombinant technology' . . . . . ; Intracellulcar Processing using an MPB-IL-13 protein cleaved in vivo by the tovacco etch virus protease ; 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $IL-13 1.0 mM 0.7 1.3 '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Inova Unity' _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Inova Unity' _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 0.2 n/a temperature 298 1 K 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 . . . . 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 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name IL-13 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 GLY CA C 44.68 0.30 1 2 1 GLY C C 174.70 0.30 1 3 2 GLY N N 108.12 0.30 1 4 2 GLY H H 8.19 0.05 1 5 2 GLY CA C 44.23 0.30 1 6 2 GLY HA2 H 4.21 0.05 1 7 2 GLY HA3 H 4.15 0.05 1 8 3 PRO CA C 62.86 0.30 1 9 3 PRO HA H 4.49 0.05 1 10 3 PRO C C 177.18 0.30 1 11 3 PRO CB C 31.89 0.30 1 12 3 PRO HB3 H 2.27 0.05 1 13 3 PRO HB2 H 1.92 0.05 1 14 3 PRO CG C 26.98 0.30 1 15 3 PRO CD C 49.64 0.30 1 16 3 PRO HG3 H 2.03 0.05 1 17 3 PRO HG2 H 2.03 0.05 1 18 3 PRO HD3 H 3.65 0.05 1 19 3 PRO HD2 H 3.65 0.05 1 20 4 VAL N N 121.00 0.30 1 21 4 VAL H H 8.29 0.05 1 22 4 VAL CA C 59.57 0.30 1 23 4 VAL HA H 4.46 0.05 1 24 4 VAL CB C 32.40 0.30 1 25 4 VAL CG1 C 20.75 0.30 1 26 4 VAL HG1 H 1.01 0.05 1 27 4 VAL CG2 C 20.22 0.30 1 28 4 VAL HG2 H 0.97 0.05 1 29 5 PRO CA C 61.55 0.30 1 30 5 PRO HA H 4.68 0.05 1 31 5 PRO CB C 30.99 0.30 1 32 5 PRO HB3 H 2.31 0.05 1 33 5 PRO HB2 H 1.82 0.05 1 34 5 PRO CG C 27.31 0.30 1 35 5 PRO CD C 50.88 0.30 1 36 5 PRO HD3 H 3.93 0.05 1 37 5 PRO HD2 H 3.63 0.05 1 38 5 PRO HG3 H 1.94 0.05 1 39 5 PRO HG2 H 1.94 0.05 1 40 6 PRO CA C 63.80 0.30 1 41 6 PRO HA H 4.44 0.05 1 42 6 PRO C C 177.72 0.30 1 43 6 PRO CB C 31.87 0.30 1 44 6 PRO HB3 H 2.33 0.05 1 45 6 PRO HB2 H 1.93 0.05 1 46 6 PRO CG C 27.35 0.30 1 47 6 PRO CD C 50.50 0.30 1 48 6 PRO HD3 H 3.85 0.05 1 49 6 PRO HD2 H 3.71 0.05 1 50 6 PRO HG3 H 2.05 0.05 1 51 6 PRO HG2 H 2.05 0.05 1 52 7 SER N N 112.35 0.30 1 53 7 SER H H 8.16 0.05 1 54 7 SER CA C 59.72 0.30 1 55 7 SER HA H 3.97 0.05 1 56 7 SER C C 176.16 0.30 1 57 7 SER CB C 62.62 0.30 1 58 7 SER HB3 H 3.80 0.05 1 59 7 SER HB2 H 3.33 0.05 1 60 8 THR N N 117.14 0.30 1 61 8 THR H H 7.76 0.05 1 62 8 THR CA C 65.57 0.30 1 63 8 THR HA H 4.00 0.05 1 64 8 THR C C 175.45 0.30 1 65 8 THR CB C 68.61 0.30 1 66 8 THR CG2 C 21.68 0.30 1 67 8 THR HG2 H 1.24 0.05 1 68 9 ALA N N 123.02 0.30 1 69 9 ALA H H 8.04 0.05 1 70 9 ALA CA C 54.97 0.30 1 71 9 ALA HA H 4.21 0.05 1 72 9 ALA C C 181.02 0.30 1 73 9 ALA CB C 18.10 0.30 1 74 9 ALA HB H 1.36 0.05 1 75 10 LEU N N 119.38 0.30 1 76 10 LEU H H 8.62 0.05 1 77 10 LEU CA C 57.73 0.30 1 78 10 LEU HA H 4.40 0.05 1 79 10 LEU C C 178.09 0.30 1 80 10 LEU CB C 41.35 0.30 1 81 10 LEU HB3 H 2.03 0.05 1 82 10 LEU HB2 H 1.87 0.05 1 83 10 LEU CD1 C 24.09 0.30 1 84 10 LEU HD1 H 1.14 0.05 1 85 10 LEU CD2 C 25.96 0.30 1 86 10 LEU HD2 H 1.12 0.05 1 87 11 ARG N N 118.83 0.30 1 88 11 ARG H H 8.23 0.05 1 89 11 ARG CA C 59.80 0.30 1 90 11 ARG HA H 3.57 0.05 1 91 11 ARG C C 178.75 0.30 1 92 11 ARG CB C 29.48 0.30 1 93 11 ARG HB3 H 2.01 0.05 1 94 11 ARG HB2 H 1.96 0.05 1 95 11 ARG CG C 27.02 0.30 1 96 11 ARG CD C 42.93 0.30 1 97 11 ARG HG3 H 1.53 0.05 1 98 11 ARG HG2 H 1.53 0.05 1 99 11 ARG HD3 H 3.19 0.05 1 100 11 ARG HD2 H 3.19 0.05 1 101 12 GLU N N 116.29 0.30 1 102 12 GLU H H 8.35 0.05 1 103 12 GLU CA C 59.50 0.30 1 104 12 GLU HA H 3.97 0.05 1 105 12 GLU C C 179.52 0.30 1 106 12 GLU CB C 29.29 0.30 1 107 12 GLU HB3 H 2.14 0.05 1 108 12 GLU HB2 H 2.02 0.05 1 109 12 GLU CG C 37.02 0.30 1 110 12 GLU HG3 H 2.58 0.05 1 111 12 GLU HG2 H 2.26 0.05 1 112 13 LEU N N 122.20 0.30 1 113 13 LEU H H 7.90 0.05 1 114 13 LEU CA C 57.99 0.30 1 115 13 LEU HA H 4.55 0.05 1 116 13 LEU C C 177.97 0.30 1 117 13 LEU CB C 41.16 0.30 1 118 13 LEU HB3 H 2.23 0.05 1 119 13 LEU HB2 H 1.75 0.05 1 120 13 LEU CG C 27.43 0.30 1 121 13 LEU HG H 1.53 0.05 1 122 13 LEU CD1 C 23.41 0.30 1 123 13 LEU HD1 H 1.07 0.05 1 124 13 LEU CD2 C 27.63 0.30 1 125 13 LEU HD2 H 0.81 0.05 1 126 14 ILE N N 118.89 0.30 1 127 14 ILE H H 8.43 0.05 1 128 14 ILE CA C 66.66 0.30 1 129 14 ILE HA H 3.37 0.05 1 130 14 ILE C C 177.43 0.30 1 131 14 ILE CB C 37.77 0.30 1 132 14 ILE CG1 C 31.41 0.30 1 133 14 ILE CG2 C 16.37 0.30 1 134 14 ILE HG2 H 0.74 0.05 1 135 14 ILE CD1 C 13.84 0.30 1 136 14 ILE HD1 H 0.61 0.05 1 137 15 GLU N N 115.80 0.30 1 138 15 GLU H H 8.26 0.05 1 139 15 GLU CA C 59.42 0.30 1 140 15 GLU HA H 3.85 0.05 1 141 15 GLU C C 179.27 0.30 1 142 15 GLU CB C 29.02 0.30 1 143 15 GLU CG C 36.59 0.30 1 144 15 GLU HG3 H 2.47 0.05 1 145 15 GLU HG2 H 2.26 0.05 1 146 15 GLU HB3 H 2.06 0.05 1 147 15 GLU HB2 H 2.06 0.05 1 148 16 GLU N N 120.95 0.30 1 149 16 GLU H H 7.83 0.05 1 150 16 GLU CA C 58.04 0.30 1 151 16 GLU HA H 4.66 0.05 1 152 16 GLU C C 178.06 0.30 1 153 16 GLU CB C 28.63 0.30 1 154 16 GLU HB3 H 2.10 0.05 1 155 16 GLU HB2 H 1.99 0.05 1 156 16 GLU CG C 34.04 0.30 1 157 16 GLU HG3 H 2.27 0.05 1 158 16 GLU HG2 H 2.27 0.05 1 159 17 LEU N N 117.99 0.30 1 160 17 LEU H H 8.31 0.05 1 161 17 LEU CA C 57.60 0.30 1 162 17 LEU HA H 4.12 0.05 1 163 17 LEU C C 180.79 0.30 1 164 17 LEU CB C 41.81 0.30 1 165 17 LEU HB3 H 2.24 0.05 1 166 17 LEU HB2 H 1.26 0.05 1 167 17 LEU CG C 26.16 0.30 1 168 17 LEU HG H 2.16 0.05 1 169 17 LEU CD1 C 27.17 0.30 1 170 17 LEU HD1 H 0.81 0.05 1 171 17 LEU CD2 C 23.17 0.30 1 172 17 LEU HD2 H 0.96 0.05 1 173 18 VAL N N 120.87 0.30 1 174 18 VAL H H 8.78 0.05 1 175 18 VAL CA C 66.85 0.30 1 176 18 VAL HA H 3.37 0.05 1 177 18 VAL C C 178.25 0.30 1 178 18 VAL CB C 31.45 0.30 1 179 18 VAL CG1 C 23.44 0.30 1 180 18 VAL HG1 H 1.06 0.05 1 181 18 VAL CG2 C 20.97 0.30 1 182 18 VAL HG2 H 0.87 0.05 1 183 19 ASN N N 117.74 0.30 1 184 19 ASN H H 8.05 0.05 1 185 19 ASN CA C 56.47 0.30 1 186 19 ASN HA H 4.46 0.05 1 187 19 ASN C C 179.04 0.30 1 188 19 ASN CB C 38.34 0.30 1 189 19 ASN ND2 N 111.79 0.30 1 190 19 ASN HD21 H 7.53 0.05 1 191 19 ASN HD22 H 6.95 0.05 1 192 19 ASN HB3 H 3.10 0.05 1 193 19 ASN HB2 H 3.10 0.05 1 194 20 ILE N N 110.47 0.30 1 195 20 ILE H H 8.20 0.05 1 196 20 ILE CA C 64.06 0.30 1 197 20 ILE HA H 4.35 0.05 1 198 20 ILE C C 177.19 0.30 1 199 20 ILE CB C 37.92 0.30 1 200 20 ILE CG1 C 25.89 0.30 1 201 20 ILE CG2 C 17.94 0.30 1 202 20 ILE HG2 H 1.15 0.05 1 203 20 ILE CD1 C 14.60 0.30 1 204 20 ILE HD1 H 0.99 0.05 1 205 21 THR N N 108.14 0.30 1 206 21 THR H H 7.58 0.05 1 207 21 THR CA C 62.37 0.30 1 208 21 THR HA H 4.47 0.05 1 209 21 THR C C 176.18 0.30 1 210 21 THR CB C 69.94 0.30 1 211 21 THR CG2 C 22.56 0.30 1 212 21 THR HG2 H 1.28 0.05 1 213 22 GLN N N 119.79 0.30 1 214 22 GLN H H 7.95 0.05 1 215 22 GLN CA C 56.92 0.30 1 216 22 GLN HA H 4.37 0.05 1 217 22 GLN C C 176.62 0.30 1 218 22 GLN CB C 29.34 0.30 1 219 22 GLN CG C 33.70 0.30 1 220 22 GLN HB3 H 2.13 0.05 1 221 22 GLN HB2 H 2.13 0.05 1 222 22 GLN HG3 H 2.50 0.05 1 223 22 GLN HG2 H 2.50 0.05 1 224 23 ASN N N 116.28 0.30 1 225 23 ASN H H 8.27 0.05 1 226 23 ASN CA C 53.37 0.30 1 227 23 ASN HA H 4.74 0.05 1 228 23 ASN CB C 38.19 0.30 1 229 23 ASN HB3 H 3.00 0.05 1 230 23 ASN HB2 H 2.87 0.05 1 231 23 ASN ND2 N 112.26 0.30 1 232 23 ASN HD21 H 7.75 0.05 1 233 23 ASN HD22 H 7.00 0.05 1 234 24 GLN N N 118.99 0.30 1 235 24 GLN H H 8.14 0.05 1 236 24 GLN CA C 55.42 0.30 1 237 24 GLN HA H 4.39 0.05 1 238 24 GLN C C 176.66 0.30 1 239 24 GLN CB C 29.15 0.30 1 240 24 GLN HB3 H 2.24 0.05 1 241 24 GLN HB2 H 2.01 0.05 1 242 24 GLN CG C 33.59 0.30 1 243 24 GLN HG3 H 2.40 0.05 1 244 24 GLN HG2 H 2.35 0.05 1 245 25 LYS N N 121.19 0.30 1 246 25 LYS H H 8.49 0.05 1 247 25 LYS CA C 56.67 0.30 1 248 25 LYS HA H 4.28 0.05 1 249 25 LYS C C 176.10 0.30 1 250 25 LYS CB C 32.56 0.30 1 251 25 LYS HB3 H 1.95 0.05 1 252 25 LYS HB2 H 1.82 0.05 1 253 25 LYS CG C 24.67 0.30 1 254 25 LYS HG3 H 1.50 0.05 1 255 25 LYS HG2 H 1.44 0.05 1 256 25 LYS CD C 28.54 0.30 1 257 25 LYS HD3 H 1.71 0.05 1 258 25 LYS HD2 H 1.71 0.05 1 259 26 ALA N N 121.62 0.30 1 260 26 ALA H H 7.73 0.05 1 261 26 ALA CA C 49.71 0.30 1 262 26 ALA HA H 4.71 0.05 1 263 26 ALA CB C 18.82 0.30 1 264 26 ALA HB H 1.38 0.05 1 265 27 PRO CA C 62.90 0.30 1 266 27 PRO HA H 4.34 0.05 1 267 27 PRO C C 177.84 0.30 1 268 27 PRO CB C 32.24 0.30 1 269 27 PRO HB3 H 2.33 0.05 1 270 27 PRO HB2 H 1.70 0.05 1 271 27 PRO CG C 27.62 0.30 1 272 27 PRO HG3 H 2.08 0.05 1 273 27 PRO HG2 H 2.02 0.05 1 274 27 PRO CD C 50.33 0.30 1 275 27 PRO HD3 H 3.81 0.05 1 276 27 PRO HD2 H 3.61 0.05 1 277 28 LEU N N 125.03 0.30 1 278 28 LEU H H 8.38 0.05 1 279 28 LEU CA C 55.54 0.30 1 280 28 LEU HA H 4.25 0.05 1 281 28 LEU C C 177.95 0.30 1 282 28 LEU CB C 42.60 0.30 1 283 28 LEU CG C 26.77 0.30 1 284 28 LEU HG H 1.71 0.05 1 285 28 LEU CD1 C 24.10 0.30 1 286 28 LEU HD1 H 0.93 0.05 1 287 28 LEU CD2 C 25.99 0.30 1 288 28 LEU HD2 H 0.83 0.05 1 289 28 LEU HB3 H 1.60 0.05 1 290 28 LEU HB2 H 1.60 0.05 1 291 29 CYS N N 119.92 0.30 1 292 29 CYS H H 9.70 0.05 1 293 29 CYS CA C 53.02 0.30 1 294 29 CYS HA H 4.59 0.05 1 295 29 CYS C C 175.69 0.30 1 296 29 CYS CB C 33.93 0.30 1 297 29 CYS HB3 H 3.53 0.05 1 298 29 CYS HB2 H 2.91 0.05 1 299 30 ASN N N 114.23 0.30 1 300 30 ASN H H 8.38 0.05 1 301 30 ASN CA C 54.79 0.30 1 302 30 ASN HA H 4.33 0.05 1 303 30 ASN C C 176.08 0.30 1 304 30 ASN CB C 37.94 0.30 1 305 30 ASN HB3 H 3.06 0.05 1 306 30 ASN HB2 H 2.81 0.05 1 307 30 ASN ND2 N 111.89 0.30 1 308 30 ASN HD21 H 7.70 0.05 1 309 30 ASN HD22 H 6.98 0.05 1 310 31 GLY N N 107.77 0.30 1 311 31 GLY H H 8.19 0.05 1 312 31 GLY CA C 45.57 0.30 1 313 31 GLY HA2 H 4.18 0.05 1 314 31 GLY HA3 H 3.91 0.05 1 315 31 GLY C C 174.98 0.30 1 316 32 SER N N 114.59 0.30 1 317 32 SER H H 7.67 0.05 1 318 32 SER CA C 60.19 0.30 1 319 32 SER HA H 4.37 0.05 1 320 32 SER C C 172.64 0.30 1 321 32 SER CB C 64.01 0.30 1 322 32 SER HB3 H 3.82 0.05 1 323 32 SER HB2 H 3.82 0.05 1 324 33 MET N N 120.67 0.30 1 325 33 MET H H 8.42 0.05 1 326 33 MET CA C 53.28 0.30 1 327 33 MET HA H 5.08 0.05 1 328 33 MET C C 176.41 0.30 1 329 33 MET CB C 34.32 0.30 1 330 33 MET HB3 H 1.79 0.05 1 331 33 MET HB2 H 1.53 0.05 1 332 33 MET CG C 32.01 0.30 1 333 33 MET HG3 H 2.61 0.05 1 334 33 MET HG2 H 2.39 0.05 1 335 34 VAL N N 113.80 0.30 1 336 34 VAL H H 9.24 0.05 1 337 34 VAL CA C 57.84 0.30 1 338 34 VAL HA H 4.45 0.05 1 339 34 VAL C C 174.82 0.30 1 340 34 VAL CB C 34.76 0.30 1 341 34 VAL CG1 C 23.50 0.30 1 342 34 VAL HG1 H 0.49 0.05 1 343 34 VAL CG2 C 18.38 0.30 1 344 34 VAL HG2 H 0.25 0.05 1 345 35 TRP N N 119.06 0.30 1 346 35 TRP H H 7.90 0.05 1 347 35 TRP CA C 57.48 0.30 1 348 35 TRP HA H 4.83 0.05 1 349 35 TRP C C 177.45 0.30 1 350 35 TRP CB C 29.68 0.30 1 351 35 TRP HB3 H 3.30 0.05 1 352 35 TRP HB2 H 2.97 0.05 1 353 35 TRP CD1 C 127.37 0.30 1 354 35 TRP HD1 H 7.21 0.05 1 355 36 SER N N 116.09 0.30 1 356 36 SER H H 8.78 0.05 1 357 36 SER CA C 58.48 0.30 1 358 36 SER HA H 4.55 0.05 1 359 36 SER C C 174.05 0.30 1 360 36 SER CB C 63.93 0.30 1 361 36 SER HB3 H 4.03 0.05 1 362 36 SER HB2 H 3.96 0.05 1 363 37 ILE N N 114.02 0.30 1 364 37 ILE H H 8.36 0.05 1 365 37 ILE CA C 59.24 0.30 1 366 37 ILE HA H 4.76 0.05 1 367 37 ILE C C 175.19 0.30 1 368 37 ILE CB C 41.29 0.30 1 369 37 ILE CG1 C 25.57 0.30 1 370 37 ILE CG2 C 18.24 0.30 1 371 37 ILE HG2 H 0.96 0.05 1 372 37 ILE CD1 C 14.25 0.30 1 373 37 ILE HD1 H 0.75 0.05 1 374 38 ASN N N 119.99 0.30 1 375 38 ASN H H 8.46 0.05 1 376 38 ASN CA C 52.14 0.30 1 377 38 ASN HA H 4.70 0.05 1 378 38 ASN C C 175.45 0.30 1 379 38 ASN CB C 38.68 0.30 1 380 38 ASN HB3 H 2.77 0.05 1 381 38 ASN HB2 H 2.68 0.05 1 382 38 ASN ND2 N 111.81 0.30 1 383 38 ASN HD21 H 7.65 0.05 1 384 38 ASN HD22 H 6.96 0.05 1 385 39 LEU N N 124.91 0.30 1 386 39 LEU H H 8.46 0.05 1 387 39 LEU CA C 54.89 0.30 1 388 39 LEU HA H 3.97 0.05 1 389 39 LEU C C 176.20 0.30 1 390 39 LEU CB C 39.64 0.30 1 391 39 LEU HB3 H 0.59 0.05 1 392 39 LEU HB2 H 1.31 0.05 1 393 39 LEU CG C 26.11 0.30 1 394 39 LEU HG H 1.43 0.05 1 395 39 LEU CD1 C 25.30 0.30 1 396 39 LEU HD1 H 0.66 0.05 1 397 39 LEU CD2 C 23.32 0.30 1 398 39 LEU HD2 H 0.52 0.05 1 399 40 THR N N 112.67 0.30 1 400 40 THR H H 7.45 0.05 1 401 40 THR CA C 61.03 0.30 1 402 40 THR HA H 4.37 0.05 1 403 40 THR C C 174.61 0.30 1 404 40 THR CB C 69.94 0.30 1 405 40 THR CG2 C 20.87 0.30 1 406 40 THR HG2 H 1.12 0.05 1 407 41 ALA N N 122.80 0.30 1 408 41 ALA H H 8.13 0.05 1 409 41 ALA CA C 53.03 0.30 1 410 41 ALA HA H 4.34 0.05 1 411 41 ALA C C 178.43 0.30 1 412 41 ALA CB C 18.63 0.30 1 413 41 ALA HB H 1.42 0.05 1 414 42 GLY N N 107.98 0.30 1 415 42 GLY H H 8.58 0.05 1 416 42 GLY CA C 46.12 0.30 1 417 42 GLY HA2 H 4.14 0.05 1 418 42 GLY HA3 H 3.96 0.05 1 419 42 GLY C C 176.02 0.30 1 420 43 MET N N 118.15 0.30 1 421 43 MET H H 7.86 0.05 1 422 43 MET CA C 57.54 0.30 1 423 43 MET HA H 4.28 0.05 1 424 43 MET C C 176.46 0.30 1 425 43 MET CB C 31.69 0.30 1 426 43 MET HB3 H 2.25 0.05 1 427 43 MET HB2 H 2.18 0.05 1 428 43 MET CG C 31.76 0.30 1 429 43 MET HG3 H 1.99 0.05 1 430 43 MET HG2 H 1.99 0.05 1 431 44 TYR N N 117.41 0.30 1 432 44 TYR H H 7.55 0.05 1 433 44 TYR CA C 62.46 0.30 1 434 44 TYR HA H 4.04 0.05 1 435 44 TYR C C 178.53 0.30 1 436 44 TYR CB C 38.34 0.30 1 437 44 TYR HB3 H 2.97 0.05 1 438 44 TYR HB2 H 2.97 0.05 1 439 44 TYR CD1 C 131.95 0.30 1 440 44 TYR CD2 C 131.95 0.30 1 441 44 TYR HD1 H 6.95 0.05 1 442 44 TYR HD2 H 6.95 0.05 1 443 45 CYS N N 114.20 0.30 1 444 45 CYS H H 8.71 0.05 1 445 45 CYS CA C 57.23 0.30 1 446 45 CYS HA H 4.46 0.05 1 447 45 CYS C C 176.74 0.30 1 448 45 CYS CB C 40.32 0.30 1 449 45 CYS HB3 H 3.17 0.05 1 450 45 CYS HB2 H 3.17 0.05 1 451 46 ALA N N 122.37 0.30 1 452 46 ALA H H 8.29 0.05 1 453 46 ALA CA C 55.07 0.30 1 454 46 ALA HA H 4.18 0.05 1 455 46 ALA C C 179.85 0.30 1 456 46 ALA CB C 18.21 0.30 1 457 46 ALA HB H 1.46 0.05 1 458 47 ALA N N 118.74 0.30 1 459 47 ALA H H 8.66 0.05 1 460 47 ALA CA C 55.14 0.30 1 461 47 ALA HA H 4.37 0.05 1 462 47 ALA C C 179.07 0.30 1 463 47 ALA CB C 18.18 0.30 1 464 47 ALA HB H 1.63 0.05 1 465 48 LEU N N 117.71 0.30 1 466 48 LEU H H 8.13 0.05 1 467 48 LEU CA C 57.76 0.30 1 468 48 LEU HA H 4.10 0.05 1 469 48 LEU C C 177.70 0.30 1 470 48 LEU CB C 41.75 0.30 1 471 48 LEU HB3 H 2.24 0.05 1 472 48 LEU HB2 H 1.63 0.05 1 473 48 LEU CG C 26.83 0.30 1 474 48 LEU HG H 1.62 0.05 1 475 48 LEU CD1 C 23.06 0.30 1 476 48 LEU HD1 H 1.09 0.05 1 477 48 LEU CD2 C 26.76 0.30 1 478 48 LEU HD2 H 1.05 0.05 1 479 49 GLU N N 117.42 0.30 1 480 49 GLU H H 8.51 0.05 1 481 49 GLU CA C 59.46 0.30 1 482 49 GLU HA H 3.85 0.05 1 483 49 GLU C C 178.35 0.30 1 484 49 GLU CB C 29.39 0.30 1 485 49 GLU CG C 37.18 0.30 1 486 49 GLU HG3 H 2.61 0.05 1 487 49 GLU HG2 H 2.32 0.05 1 488 49 GLU HB3 H 2.23 0.05 1 489 49 GLU HB2 H 2.23 0.05 1 490 50 SER N N 110.17 0.30 1 491 50 SER H H 7.87 0.05 1 492 50 SER CA C 61.58 0.30 1 493 50 SER HA H 4.35 0.05 1 494 50 SER C C 178.12 0.30 1 495 50 SER CB C 63.36 0.30 1 496 50 SER HB3 H 3.92 0.05 1 497 50 SER HB2 H 3.73 0.05 1 498 51 LEU N N 115.85 0.30 1 499 51 LEU H H 8.04 0.05 1 500 51 LEU CA C 56.43 0.30 1 501 51 LEU HA H 3.99 0.05 1 502 51 LEU C C 179.75 0.30 1 503 51 LEU CB C 42.72 0.30 1 504 51 LEU HB3 H 1.79 0.05 1 505 51 LEU HB2 H 1.42 0.05 1 506 51 LEU CG C 26.14 0.30 1 507 51 LEU HG H 1.78 0.05 1 508 51 LEU CD1 C 24.85 0.30 1 509 51 LEU HD1 H 0.77 0.05 1 510 51 LEU CD2 C 22.93 0.30 1 511 51 LEU HD2 H 0.61 0.05 1 512 52 ILE N N 118.67 0.30 1 513 52 ILE H H 8.86 0.05 1 514 52 ILE CA C 61.77 0.30 1 515 52 ILE HA H 4.18 0.05 1 516 52 ILE C C 175.31 0.30 1 517 52 ILE CB C 37.64 0.30 1 518 52 ILE CG1 C 29.06 0.30 1 519 52 ILE CG2 C 18.16 0.30 1 520 52 ILE HG2 H 0.90 0.05 1 521 52 ILE CD1 C 14.05 0.30 1 522 52 ILE HD1 H 0.85 0.05 1 523 53 ASN N N 115.16 0.30 1 524 53 ASN H H 7.06 0.05 1 525 53 ASN CA C 54.32 0.30 1 526 53 ASN HA H 4.66 0.05 1 527 53 ASN C C 174.88 0.30 1 528 53 ASN CB C 39.71 0.30 1 529 53 ASN HB3 H 2.99 0.05 1 530 53 ASN HB2 H 2.67 0.05 1 531 53 ASN ND2 N 116.42 0.30 1 532 53 ASN HD21 H 7.73 0.05 1 533 53 ASN HD22 H 7.36 0.05 1 534 54 VAL N N 120.03 0.30 1 535 54 VAL H H 7.47 0.05 1 536 54 VAL CA C 62.44 0.30 1 537 54 VAL HA H 4.04 0.05 1 538 54 VAL C C 175.07 0.30 1 539 54 VAL CB C 31.29 0.30 1 540 54 VAL CG1 C 22.83 0.30 1 541 54 VAL HG1 H 0.96 0.05 1 542 54 VAL CG2 C 22.29 0.30 1 543 54 VAL HG2 H 0.81 0.05 1 544 55 SER N N 121.61 0.30 1 545 55 SER H H 8.46 0.05 1 546 55 SER CA C 57.09 0.30 1 547 55 SER HA H 4.76 0.05 1 548 55 SER C C 175.39 0.30 1 549 55 SER CB C 64.66 0.30 1 550 55 SER HB3 H 3.82 0.05 1 551 55 SER HB2 H 3.82 0.05 1 552 56 GLY N N 110.57 0.30 1 553 56 GLY H H 8.88 0.05 1 554 56 GLY CA C 46.29 0.30 1 555 56 GLY C C 174.00 0.30 1 556 57 CYS N N 119.37 0.30 1 557 57 CYS H H 8.63 0.05 1 558 57 CYS CA C 52.07 0.30 1 559 57 CYS HA H 4.83 0.05 1 560 57 CYS CB C 39.01 0.30 1 561 57 CYS HB3 H 3.17 0.05 1 562 57 CYS HB2 H 3.06 0.05 1 563 58 SER CA C 61.69 0.30 1 564 58 SER HA H 4.22 0.05 1 565 58 SER C C 177.36 0.30 1 566 58 SER CB C 62.30 0.30 1 567 58 SER HB3 H 3.94 0.05 1 568 58 SER HB2 H 3.94 0.05 1 569 59 ALA N N 120.90 0.30 1 570 59 ALA H H 8.68 0.05 1 571 59 ALA CA C 54.66 0.30 1 572 59 ALA HA H 4.26 0.05 1 573 59 ALA C C 178.59 0.30 1 574 59 ALA CB C 19.33 0.30 1 575 59 ALA HB H 1.49 0.05 1 576 60 ILE N N 106.60 0.30 1 577 60 ILE H H 7.05 0.05 1 578 60 ILE CA C 59.13 0.30 1 579 60 ILE HA H 4.58 0.05 1 580 60 ILE C C 175.51 0.30 1 581 60 ILE CB C 40.72 0.30 1 582 60 ILE CG1 C 27.87 0.30 1 583 60 ILE CG2 C 17.52 0.30 1 584 60 ILE HG2 H 0.97 0.05 1 585 60 ILE CD1 C 15.30 0.30 1 586 60 ILE HD1 H 0.96 0.05 1 587 61 GLU N N 123.23 0.30 1 588 61 GLU H H 7.58 0.05 1 589 61 GLU CA C 60.01 0.30 1 590 61 GLU HA H 4.17 0.05 1 591 61 GLU C C 179.09 0.30 1 592 61 GLU CB C 29.40 0.30 1 593 61 GLU HB3 H 2.16 0.05 1 594 61 GLU HB2 H 2.10 0.05 1 595 61 GLU CG C 36.91 0.30 1 596 61 GLU HG3 H 2.56 0.05 1 597 61 GLU HG2 H 2.27 0.05 1 598 62 LYS N N 120.63 0.30 1 599 62 LYS H H 8.82 0.05 1 600 62 LYS CA C 60.59 0.30 1 601 62 LYS HA H 4.00 0.05 1 602 62 LYS C C 178.94 0.30 1 603 62 LYS CB C 31.23 0.30 1 604 62 LYS HB3 H 1.96 0.05 1 605 62 LYS HB2 H 1.87 0.05 1 606 62 LYS CG C 25.44 0.30 1 607 62 LYS CD C 29.27 0.30 1 608 62 LYS HG3 H 1.53 0.05 1 609 62 LYS HG2 H 1.53 0.05 1 610 62 LYS HD3 H 1.69 0.05 1 611 62 LYS HD2 H 1.69 0.05 1 612 63 THR N N 118.37 0.30 1 613 63 THR H H 8.70 0.05 1 614 63 THR CA C 69.05 0.30 1 615 63 THR HA H 3.61 0.05 1 616 63 THR C C 176.85 0.30 1 617 63 THR CB C 67.54 0.30 1 618 63 THR CG2 C 20.96 0.30 1 619 63 THR HG2 H 0.99 0.05 1 620 64 GLN N N 117.82 0.30 1 621 64 GLN H H 8.17 0.05 1 622 64 GLN CA C 59.97 0.30 1 623 64 GLN HA H 3.73 0.05 1 624 64 GLN CB C 28.25 0.30 1 625 64 GLN HB3 H 2.65 0.05 1 626 64 GLN HB2 H 1.90 0.05 1 627 64 GLN CG C 34.58 0.30 1 628 64 GLN HG3 H 2.59 0.05 1 629 64 GLN HG2 H 1.84 0.05 1 630 65 ARG N N 118.86 0.30 1 631 65 ARG H H 8.11 0.05 1 632 65 ARG CA C 59.49 0.30 1 633 65 ARG HA H 4.08 0.05 1 634 65 ARG C C 180.82 0.30 1 635 65 ARG CB C 29.66 0.30 1 636 65 ARG HB3 H 2.08 0.05 1 637 65 ARG HB2 H 2.00 0.05 1 638 65 ARG CG C 27.23 0.30 1 639 65 ARG HG3 H 1.86 0.05 1 640 65 ARG HG2 H 1.66 0.05 1 641 65 ARG CD C 43.18 0.30 1 642 65 ARG HD3 H 3.27 0.05 1 643 65 ARG HD2 H 3.20 0.05 1 644 66 MET N N 120.54 0.30 1 645 66 MET H H 9.08 0.05 1 646 66 MET CA C 59.56 0.30 1 647 66 MET HA H 4.10 0.05 1 648 66 MET C C 180.79 0.30 1 649 66 MET CB C 34.14 0.30 1 650 66 MET HB3 H 2.21 0.05 1 651 66 MET HB2 H 2.17 0.05 1 652 66 MET CG C 33.51 0.30 1 653 66 MET HG3 H 2.96 0.05 1 654 66 MET HG2 H 2.48 0.05 1 655 67 LEU N N 118.81 0.30 1 656 67 LEU H H 8.89 0.05 1 657 67 LEU CA C 58.12 0.30 1 658 67 LEU HA H 4.22 0.05 1 659 67 LEU C C 179.32 0.30 1 660 67 LEU CB C 43.16 0.30 1 661 67 LEU HB3 H 2.19 0.05 1 662 67 LEU HB2 H 1.57 0.05 1 663 67 LEU CG C 26.98 0.30 1 664 67 LEU HG H 2.00 0.05 1 665 67 LEU CD1 C 26.34 0.30 1 666 67 LEU HD1 H 0.88 0.05 1 667 67 LEU CD2 C 23.61 0.30 1 668 67 LEU HD2 H 1.09 0.05 1 669 68 SER N N 113.59 0.30 1 670 68 SER H H 8.00 0.05 1 671 68 SER CA C 61.43 0.30 1 672 68 SER HA H 4.27 0.05 1 673 68 SER C C 176.37 0.30 1 674 68 SER CB C 62.56 0.30 1 675 68 SER HB3 H 4.11 0.05 1 676 68 SER HB2 H 4.04 0.05 1 677 69 GLY N N 105.71 0.30 1 678 69 GLY H H 7.50 0.05 1 679 69 GLY CA C 45.81 0.30 1 680 69 GLY HA2 H 4.00 0.05 1 681 69 GLY HA3 H 3.66 0.05 1 682 69 GLY C C 174.85 0.30 1 683 70 PHE N N 116.14 0.30 1 684 70 PHE H H 7.49 0.05 1 685 70 PHE CA C 58.28 0.30 1 686 70 PHE HA H 4.30 0.05 1 687 70 PHE C C 175.43 0.30 1 688 70 PHE CB C 40.48 0.30 1 689 70 PHE HB3 H 2.62 0.05 1 690 70 PHE HB2 H 2.62 0.05 1 691 70 PHE CD1 C 131.32 0.30 1 692 70 PHE CD2 C 131.32 0.30 1 693 70 PHE HD1 H 6.92 0.05 1 694 70 PHE HD2 H 6.92 0.05 1 695 71 CYS N N 118.28 0.30 1 696 71 CYS H H 7.51 0.05 1 697 71 CYS CA C 52.79 0.30 1 698 71 CYS HA H 5.22 0.05 1 699 71 CYS CB C 43.46 0.30 1 700 71 CYS HB3 H 3.33 0.05 1 701 71 CYS HB2 H 2.46 0.05 1 702 72 PRO CA C 63.90 0.30 1 703 72 PRO HA H 4.56 0.05 1 704 72 PRO C C 176.05 0.30 1 705 72 PRO CB C 31.53 0.30 1 706 72 PRO HB3 H 2.22 0.05 1 707 72 PRO HB2 H 2.06 0.05 1 708 72 PRO CG C 26.73 0.30 1 709 72 PRO HG3 H 2.07 0.05 1 710 72 PRO HG2 H 1.82 0.05 1 711 72 PRO CD C 51.20 0.30 1 712 72 PRO HD3 H 3.87 0.05 1 713 72 PRO HD2 H 3.78 0.05 1 714 73 HIS N N 115.66 0.30 1 715 73 HIS H H 7.45 0.05 1 716 73 HIS CA C 53.93 0.30 1 717 73 HIS HA H 4.93 0.05 1 718 73 HIS C C 173.83 0.30 1 719 73 HIS CB C 31.41 0.30 1 720 73 HIS CD2 C 120.68 0.30 1 721 73 HIS HD2 H 7.16 0.05 1 722 73 HIS HB3 H 3.18 0.05 1 723 73 HIS HB2 H 3.18 0.05 1 724 74 LYS N N 120.84 0.30 1 725 74 LYS H H 8.57 0.05 1 726 74 LYS CA C 56.35 0.30 1 727 74 LYS HA H 4.34 0.05 1 728 74 LYS C C 177.10 0.30 1 729 74 LYS CB C 32.43 0.30 1 730 74 LYS CG C 24.56 0.30 1 731 74 LYS HG3 H 1.48 0.05 1 732 74 LYS HG2 H 1.42 0.05 1 733 74 LYS CD C 28.72 0.30 1 734 74 LYS HB3 H 1.81 0.05 1 735 74 LYS HB2 H 1.81 0.05 1 736 74 LYS HD3 H 1.70 0.05 1 737 74 LYS HD2 H 1.70 0.05 1 738 75 VAL N N 124.33 0.30 1 739 75 VAL H H 8.61 0.05 1 740 75 VAL CA C 61.56 0.30 1 741 75 VAL HA H 4.42 0.05 1 742 75 VAL C C 175.48 0.30 1 743 75 VAL CB C 33.64 0.30 1 744 75 VAL CG1 C 21.85 0.30 1 745 75 VAL HG1 H 0.95 0.05 1 746 75 VAL CG2 C 21.50 0.30 1 747 75 VAL HG2 H 1.02 0.05 1 748 76 SER N N 119.26 0.30 1 749 76 SER H H 8.43 0.05 1 750 76 SER CA C 57.01 0.30 1 751 76 SER HA H 4.64 0.05 1 752 76 SER C C 173.69 0.30 1 753 76 SER CB C 64.78 0.30 1 754 76 SER HB3 H 3.80 0.05 1 755 76 SER HB2 H 3.68 0.05 1 756 77 ALA N N 125.05 0.30 1 757 77 ALA H H 8.68 0.05 1 758 77 ALA CA C 53.19 0.30 1 759 77 ALA HA H 4.09 0.05 1 760 77 ALA C C 178.72 0.30 1 761 77 ALA CB C 18.20 0.30 1 762 77 ALA HB H 1.37 0.05 1 763 78 GLY N N 109.24 0.30 1 764 78 GLY H H 8.71 0.05 1 765 78 GLY CA C 45.35 0.30 1 766 78 GLY HA2 H 4.12 0.05 1 767 78 GLY HA3 H 3.74 0.05 1 768 79 GLN N N 118.88 0.30 1 769 79 GLN H H 7.80 0.05 1 770 79 GLN CA C 55.39 0.30 1 771 79 GLN HA H 4.32 0.05 1 772 79 GLN C C 175.62 0.30 1 773 79 GLN CB C 29.56 0.30 1 774 79 GLN CG C 33.30 0.30 1 775 79 GLN HG3 H 2.18 0.05 1 776 79 GLN HG2 H 2.11 0.05 1 777 79 GLN HB3 H 1.94 0.05 1 778 79 GLN HB2 H 1.94 0.05 1 779 80 PHE N N 119.69 0.30 1 780 80 PHE H H 8.45 0.05 1 781 80 PHE CA C 56.97 0.30 1 782 80 PHE HA H 4.78 0.05 1 783 80 PHE CB C 39.94 0.30 1 784 80 PHE HB3 H 3.16 0.05 1 785 80 PHE HB2 H 2.85 0.05 1 786 80 PHE CD1 C 131.69 0.30 1 787 80 PHE CD2 C 131.69 0.30 1 788 80 PHE HD1 H 7.23 0.05 1 789 80 PHE HD2 H 7.23 0.05 1 790 81 SER N N 119.68 0.30 1 791 81 SER H H 8.46 0.05 1 792 82 SER CA C 59.40 0.30 1 793 82 SER HA H 4.38 0.05 1 794 82 SER C C 174.62 0.30 1 795 82 SER CB C 63.47 0.30 1 796 83 LEU N N 121.69 0.30 1 797 83 LEU H H 8.09 0.05 1 798 83 LEU CA C 55.00 0.30 1 799 83 LEU HA H 4.22 0.05 1 800 83 LEU C C 176.89 0.30 1 801 83 LEU CB C 41.68 0.30 1 802 83 LEU HB3 H 1.60 0.05 1 803 83 LEU HB2 H 1.47 0.05 1 804 83 LEU CG C 26.93 0.30 1 805 83 LEU HG H 1.47 0.05 1 806 83 LEU CD1 C 24.57 0.30 1 807 83 LEU HD1 H 0.88 0.05 1 808 83 LEU CD2 C 23.51 0.30 1 809 83 LEU HD2 H 0.79 0.05 1 810 84 HIS N N 117.34 0.30 1 811 84 HIS H H 7.90 0.05 1 812 84 HIS CA C 55.68 0.30 1 813 84 HIS HA H 4.52 0.05 1 814 84 HIS C C 175.17 0.30 1 815 84 HIS CB C 29.25 0.30 1 816 84 HIS HB3 H 2.83 0.05 1 817 84 HIS HB2 H 2.68 0.05 1 818 84 HIS CD2 C 119.28 0.30 1 819 84 HIS HD2 H 6.88 0.05 1 820 85 VAL N N 119.00 0.30 1 821 85 VAL H H 7.66 0.05 1 822 85 VAL CA C 63.11 0.30 1 823 85 VAL HA H 3.92 0.05 1 824 85 VAL C C 176.13 0.30 1 825 85 VAL CB C 32.05 0.30 1 826 85 VAL CG1 C 20.74 0.30 1 827 85 VAL CG2 C 20.74 0.30 1 828 85 VAL HG1 H 0.87 0.05 1 829 85 VAL HG2 H 0.87 0.05 1 830 86 ARG N N 121.94 0.30 1 831 86 ARG H H 8.33 0.05 1 832 86 ARG HA H 4.26 0.05 1 833 87 ASP N N 118.99 0.30 1 834 87 ASP H H 7.98 0.05 1 835 87 ASP CA C 54.38 0.30 1 836 87 ASP HA H 4.78 0.05 1 837 87 ASP C C 176.23 0.30 1 838 87 ASP CB C 41.97 0.30 1 839 87 ASP HB3 H 2.81 0.05 1 840 87 ASP HB2 H 2.68 0.05 1 841 88 THR N N 113.74 0.30 1 842 88 THR H H 8.39 0.05 1 843 88 THR CA C 61.49 0.30 1 844 88 THR HA H 4.62 0.05 1 845 88 THR C C 173.71 0.30 1 846 88 THR CB C 71.08 0.30 1 847 88 THR CG2 C 21.28 0.30 1 848 88 THR HG2 H 1.24 0.05 1 849 89 LYS N N 123.84 0.30 1 850 89 LYS H H 8.52 0.05 1 851 89 LYS CA C 55.19 0.30 1 852 89 LYS HA H 4.88 0.05 1 853 89 LYS C C 175.85 0.30 1 854 89 LYS CB C 34.69 0.30 1 855 89 LYS HB3 H 1.47 0.05 1 856 89 LYS HB2 H 1.25 0.05 1 857 89 LYS CG C 25.10 0.30 1 858 89 LYS HG3 H 0.82 0.05 1 859 89 LYS HG2 H 0.23 0.05 1 860 89 LYS CD C 28.78 0.30 1 861 89 LYS HD3 H 1.01 0.05 1 862 89 LYS HD2 H 0.83 0.05 1 863 90 ILE N N 115.88 0.30 1 864 90 ILE H H 9.25 0.05 1 865 90 ILE CA C 59.07 0.30 1 866 90 ILE HA H 4.69 0.05 1 867 90 ILE C C 174.60 0.30 1 868 90 ILE CB C 42.93 0.30 1 869 90 ILE CG1 C 25.20 0.30 1 870 90 ILE CG2 C 17.93 0.30 1 871 90 ILE HG2 H 0.96 0.05 1 872 90 ILE CD1 C 13.91 0.30 1 873 90 ILE HD1 H 0.96 0.05 1 874 91 GLU N N 120.95 0.30 1 875 91 GLU H H 8.87 0.05 1 876 91 GLU CA C 57.04 0.30 1 877 91 GLU HA H 4.54 0.05 1 878 91 GLU C C 179.32 0.30 1 879 91 GLU CB C 29.97 0.30 1 880 91 GLU HB3 H 2.32 0.05 1 881 91 GLU HB2 H 2.06 0.05 1 882 91 GLU CG C 37.03 0.30 1 883 91 GLU HG3 H 2.44 0.05 1 884 91 GLU HG2 H 2.44 0.05 1 885 92 VAL N N 122.22 0.30 1 886 92 VAL H H 8.62 0.05 1 887 92 VAL CA C 66.49 0.30 1 888 92 VAL HA H 3.64 0.05 1 889 92 VAL C C 177.19 0.30 1 890 92 VAL CB C 31.09 0.30 1 891 92 VAL CG1 C 21.77 0.30 1 892 92 VAL HG1 H 0.87 0.05 1 893 92 VAL CG2 C 24.23 0.30 1 894 92 VAL HG2 H 0.91 0.05 1 895 93 ALA N N 120.01 0.30 1 896 93 ALA H H 9.42 0.05 1 897 93 ALA CA C 55.92 0.30 1 898 93 ALA HA H 3.99 0.05 1 899 93 ALA C C 179.86 0.30 1 900 93 ALA CB C 18.75 0.30 1 901 93 ALA HB H 1.59 0.05 1 902 94 GLN N N 115.87 0.30 1 903 94 GLN H H 7.00 0.05 1 904 94 GLN CA C 57.79 0.30 1 905 94 GLN HA H 4.02 0.05 1 906 94 GLN C C 177.03 0.30 1 907 94 GLN CB C 28.14 0.30 1 908 94 GLN HB3 H 2.34 0.05 1 909 94 GLN HB2 H 2.22 0.05 1 910 94 GLN CG C 33.22 0.30 1 911 94 GLN HG3 H 2.49 0.05 1 912 94 GLN HG2 H 2.49 0.05 1 913 95 PHE N N 119.42 0.30 1 914 95 PHE H H 8.24 0.05 1 915 95 PHE CA C 61.54 0.30 1 916 95 PHE HA H 4.03 0.05 1 917 95 PHE C C 178.53 0.30 1 918 95 PHE CB C 39.46 0.30 1 919 95 PHE HB3 H 3.43 0.05 1 920 95 PHE HB2 H 2.81 0.05 1 921 95 PHE CZ C 128.91 0.30 1 922 95 PHE HZ H 7.41 0.05 1 923 95 PHE CD1 C 132.26 0.30 1 924 95 PHE CD2 C 132.26 0.30 1 925 95 PHE HD1 H 7.11 0.05 1 926 95 PHE HD2 H 7.11 0.05 1 927 96 VAL N N 115.25 0.30 1 928 96 VAL H H 8.90 0.05 1 929 96 VAL CA C 66.64 0.30 1 930 96 VAL HA H 3.66 0.05 1 931 96 VAL C C 176.98 0.30 1 932 96 VAL CB C 31.13 0.30 1 933 96 VAL CG1 C 22.89 0.30 1 934 96 VAL HG1 H 1.05 0.05 1 935 96 VAL CG2 C 22.29 0.30 1 936 96 VAL HG2 H 1.12 0.05 1 937 97 LYS N N 120.67 0.30 1 938 97 LYS H H 7.71 0.05 1 939 97 LYS CA C 60.44 0.30 1 940 97 LYS HA H 3.94 0.05 1 941 97 LYS C C 178.89 0.30 1 942 97 LYS CB C 32.01 0.30 1 943 97 LYS CD C 29.29 0.30 1 944 97 LYS HB3 H 1.99 0.05 1 945 97 LYS HB2 H 1.99 0.05 1 946 97 LYS HG3 H 1.48 0.05 1 947 97 LYS HG2 H 1.48 0.05 1 948 97 LYS HD3 H 1.72 0.05 1 949 97 LYS HD2 H 1.72 0.05 1 950 98 ASP N N 119.52 0.30 1 951 98 ASP H H 8.40 0.05 1 952 98 ASP CA C 57.24 0.30 1 953 98 ASP HA H 4.39 0.05 1 954 98 ASP C C 179.26 0.30 1 955 98 ASP CB C 39.69 0.30 1 956 98 ASP HB3 H 2.61 0.05 1 957 98 ASP HB2 H 2.44 0.05 1 958 99 LEU N N 120.91 0.30 1 959 99 LEU H H 8.17 0.05 1 960 99 LEU CA C 57.78 0.30 1 961 99 LEU HA H 3.91 0.05 1 962 99 LEU C C 177.92 0.30 1 963 99 LEU CB C 41.68 0.30 1 964 99 LEU HB3 H 1.89 0.05 1 965 99 LEU HB2 H 1.19 0.05 1 966 99 LEU CG C 26.36 0.30 1 967 99 LEU HG H 1.49 0.05 1 968 99 LEU CD1 C 22.88 0.30 1 969 99 LEU HD1 H 0.75 0.05 1 970 99 LEU CD2 C 25.85 0.30 1 971 99 LEU HD2 H 0.87 0.05 1 972 100 LEU N N 118.90 0.30 1 973 100 LEU H H 8.58 0.05 1 974 100 LEU CA C 58.33 0.30 1 975 100 LEU HA H 3.92 0.05 1 976 100 LEU C C 177.88 0.30 1 977 100 LEU CB C 41.33 0.30 1 978 100 LEU HB3 H 2.15 0.05 1 979 100 LEU HB2 H 1.61 0.05 1 980 100 LEU CD1 C 24.23 0.30 1 981 100 LEU HD1 H 1.02 0.05 1 982 100 LEU CD2 C 26.07 0.30 1 983 100 LEU HD2 H 0.88 0.05 1 984 101 LEU N N 117.06 0.30 1 985 101 LEU H H 7.84 0.05 1 986 101 LEU CA C 58.36 0.30 1 987 101 LEU HA H 3.95 0.05 1 988 101 LEU C C 180.26 0.30 1 989 101 LEU CB C 41.32 0.30 1 990 101 LEU HB3 H 1.89 0.05 1 991 101 LEU HB2 H 1.66 0.05 1 992 101 LEU CG C 26.71 0.30 1 993 101 LEU HG H 1.82 0.05 1 994 101 LEU CD1 C 24.84 0.30 1 995 101 LEU HD1 H 0.97 0.05 1 996 101 LEU CD2 C 23.41 0.30 1 997 101 LEU HD2 H 0.90 0.05 1 998 102 HIS N N 117.90 0.30 1 999 102 HIS H H 7.69 0.05 1 1000 102 HIS CA C 59.52 0.30 1 1001 102 HIS HA H 4.38 0.05 1 1002 102 HIS C C 177.85 0.30 1 1003 102 HIS CB C 31.19 0.30 1 1004 102 HIS HB3 H 3.18 0.05 1 1005 102 HIS HB2 H 3.10 0.05 1 1006 102 HIS CD2 C 118.39 0.30 1 1007 102 HIS HD2 H 6.63 0.05 1 1008 103 LEU N N 117.52 0.30 1 1009 103 LEU H H 8.90 0.05 1 1010 103 LEU CA C 57.82 0.30 1 1011 103 LEU HA H 3.97 0.05 1 1012 103 LEU C C 179.71 0.30 1 1013 103 LEU CB C 41.15 0.30 1 1014 103 LEU HB3 H 1.93 0.05 1 1015 103 LEU HB2 H 1.37 0.05 1 1016 103 LEU CG C 26.10 0.30 1 1017 103 LEU HG H 2.04 0.05 1 1018 103 LEU CD1 C 26.87 0.30 1 1019 103 LEU HD1 H 0.77 0.05 1 1020 103 LEU CD2 C 22.50 0.30 1 1021 103 LEU HD2 H 0.82 0.05 1 1022 104 LYS N N 116.78 0.30 1 1023 104 LYS H H 8.62 0.05 1 1024 104 LYS CA C 60.61 0.30 1 1025 104 LYS HA H 3.96 0.05 1 1026 104 LYS C C 179.66 0.30 1 1027 104 LYS CB C 32.36 0.30 1 1028 104 LYS HB3 H 1.91 0.05 1 1029 104 LYS HB2 H 1.86 0.05 1 1030 104 LYS CG C 26.55 0.30 1 1031 104 LYS HG3 H 1.80 0.05 1 1032 104 LYS HG2 H 1.40 0.05 1 1033 104 LYS CD C 29.59 0.30 1 1034 104 LYS HD3 H 1.67 0.05 1 1035 104 LYS HD2 H 1.61 0.05 1 1036 105 LYS N N 120.11 0.30 1 1037 105 LYS H H 7.40 0.05 1 1038 105 LYS CA C 59.59 0.30 1 1039 105 LYS HA H 4.03 0.05 1 1040 105 LYS C C 178.38 0.30 1 1041 105 LYS CB C 31.91 0.30 1 1042 105 LYS HB3 H 2.07 0.05 1 1043 105 LYS HB2 H 1.90 0.05 1 1044 105 LYS CG C 24.79 0.30 1 1045 105 LYS HG3 H 1.55 0.05 1 1046 105 LYS HG2 H 1.29 0.05 1 1047 105 LYS CD C 29.16 0.30 1 1048 105 LYS HD3 H 1.67 0.05 1 1049 105 LYS HD2 H 1.67 0.05 1 1050 106 LEU N N 118.44 0.30 1 1051 106 LEU H H 7.87 0.05 1 1052 106 LEU CA C 57.69 0.30 1 1053 106 LEU HA H 3.94 0.05 1 1054 106 LEU C C 179.57 0.30 1 1055 106 LEU CB C 40.84 0.30 1 1056 106 LEU HB3 H 1.86 0.05 1 1057 106 LEU HB2 H 1.62 0.05 1 1058 107 PHE N N 118.06 0.30 1 1059 107 PHE H H 8.68 0.05 1 1060 107 PHE CA C 60.83 0.30 1 1061 107 PHE HA H 4.14 0.05 1 1062 107 PHE C C 178.66 0.30 1 1063 107 PHE CB C 39.65 0.30 1 1064 107 PHE HB3 H 3.19 0.05 1 1065 107 PHE HB2 H 3.14 0.05 1 1066 107 PHE CD1 C 131.73 0.30 1 1067 107 PHE CD2 C 131.73 0.30 1 1068 107 PHE HD1 H 7.22 0.05 1 1069 107 PHE HD2 H 7.22 0.05 1 1070 108 ARG N N 118.80 0.30 1 1071 108 ARG H H 8.09 0.05 1 1072 108 ARG CA C 58.28 0.30 1 1073 108 ARG HA H 4.12 0.05 1 1074 108 ARG C C 178.14 0.30 1 1075 108 ARG CB C 29.99 0.30 1 1076 108 ARG CG C 27.29 0.30 1 1077 108 ARG CD C 43.34 0.30 1 1078 108 ARG HB3 H 2.04 0.05 1 1079 108 ARG HB2 H 2.04 0.05 1 1080 108 ARG HG3 H 1.83 0.05 1 1081 108 ARG HG2 H 1.83 0.05 1 1082 108 ARG HD3 H 3.28 0.05 1 1083 108 ARG HD2 H 3.28 0.05 1 1084 109 GLU N N 116.53 0.30 1 1085 109 GLU H H 7.96 0.05 1 1086 109 GLU CA C 56.60 0.30 1 1087 109 GLU HA H 4.19 0.05 1 1088 109 GLU C C 177.16 0.30 1 1089 109 GLU CB C 29.79 0.30 1 1090 109 GLU HB3 H 2.13 0.05 1 1091 109 GLU HB2 H 2.02 0.05 1 1092 109 GLU CG C 36.56 0.30 1 1093 109 GLU HG3 H 2.50 0.05 1 1094 109 GLU HG2 H 2.28 0.05 1 1095 110 GLY N N 107.34 0.30 1 1096 110 GLY H H 7.77 0.05 1 1097 110 GLY CA C 45.50 0.30 1 1098 110 GLY HA2 H 3.73 0.05 1 1099 110 GLY HA3 H 3.43 0.05 1 1100 110 GLY C C 174.11 0.30 1 1101 111 ARG N N 118.87 0.30 1 1102 111 ARG H H 7.76 0.05 1 1103 111 ARG CA C 54.85 0.30 1 1104 111 ARG HA H 4.30 0.05 1 1105 111 ARG CB C 30.00 0.30 1 1106 111 ARG HB3 H 1.81 0.05 1 1107 111 ARG HB2 H 1.63 0.05 1 1108 111 ARG CG C 26.66 0.30 1 1109 111 ARG CD C 43.22 0.30 1 1110 111 ARG HG3 H 1.50 0.05 1 1111 111 ARG HG2 H 1.50 0.05 1 1112 111 ARG HD3 H 3.16 0.05 1 1113 111 ARG HD2 H 3.16 0.05 1 1114 112 PHE N N 118.83 0.30 1 1115 112 PHE H H 7.97 0.05 1 1116 112 PHE CA C 56.86 0.30 1 1117 112 PHE HA H 4.77 0.05 1 1118 112 PHE C C 174.72 0.30 1 1119 112 PHE CB C 39.62 0.30 1 1120 112 PHE HB3 H 3.30 0.05 1 1121 112 PHE HB2 H 2.87 0.05 1 1122 112 PHE CD1 C 131.64 0.30 1 1123 112 PHE CD2 C 131.64 0.30 1 1124 112 PHE HD1 H 7.18 0.05 1 1125 112 PHE HD2 H 7.18 0.05 1 1126 113 ASN N N 122.06 0.30 1 1127 113 ASN H H 7.91 0.05 1 1128 113 ASN CA C 54.39 0.30 1 1129 113 ASN HA H 4.57 0.05 1 1130 113 ASN CB C 40.43 0.30 1 1131 113 ASN HB3 H 2.85 0.05 1 1132 113 ASN HB2 H 2.81 0.05 1 1133 113 ASN ND2 N 111.15 0.30 1 1134 113 ASN HD21 H 7.58 0.05 1 1135 113 ASN HD22 H 6.84 0.05 1 stop_ save_