data_6152 #Corrected using PDB structure: 1SJ6A # #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 # 9 T HA 5.36 4.56 # 11 V HA 4.38 3.61 # 12 T HA 4.43 3.47 # 39 D HA 5.09 5.85 # 50 M HA 2.88 3.85 # 54 A HA 2.35 3.26 # 56 N HA 5.14 4.23 # 85 T HA 4.88 4.14 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 71 C CB 27.11 32.65 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 15 R N 129.63 116.92 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 92 L H 7.57 9.78 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.04 0.02 0.08 -0.18 -0.87 -0.13 # #bmr6152.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6152.str file): #HA CA CB CO N HN #N/A +0.05 +0.05 -0.18 -0.87 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.19 +/-0.20 +/-0.19 +/-0.48 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.748 0.957 0.993 0.805 0.690 0.505 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.177 0.905 0.912 0.901 2.236 0.324 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of TIP-B1 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Chao . . 2 Tang Yajun . . 3 Xu Yingqi . . 4 Wu Jihui . . 5 Shi Yunyu . . 6 Zhang Qinghua . . 7 Zheng Peicheng . . 8 Du Yanzhi . . stop_ _BMRB_accession_number 6152 _BMRB_flat_file_name bmr6152.str _Entry_type new _Submission_date 2004-03-19 _Accession_date 2004-03-19 _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' 502 '15N chemical shifts' 101 '13C chemical shifts' 392 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of recombinant TIP-B1, a novel TNF inhibitory protein ; _Citation_status published _Citation_type "BMRB only" _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu C. . . 2 Tang Y. J. . 3 Xu Y. Q. . 4 Wu J. H. . 5 Shi Y. Y. . 6 Zhang Q. H. . 7 Zheng P. C. . 8 Du Y. Z. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "thioredoxin superfamily" "Nuclear protein" stop_ save_ ################################## # Molecular system description # ################################## save_system_TIP _Saveframe_category molecular_system _Mol_system_name "TUMOR INHIBITORY PROTEIN" _Abbreviation_common TIP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "TIP, momomer" $TIP stop_ _System_physical_state native _System_oligomer_state momomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1SJ6 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_TIP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "TUMOR INHIBITORY PROTIEIN;SH3 domain binding glutamic acid-rich protein-like 3" _Name_variant . _Abbreviation_common "TIP;SH3BGRL3" _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; MSGLRVYSTSVTGSREIKSQ QSEVTRILDGKRIQYQLVDI SQDNALRDEMRALAGNPKAT PPQIVNGDQYCGDYELFVEA VEQNTLQEFLKLALEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLY 4 LEU 5 ARG 6 VAL 7 TYR 8 SER 9 THR 10 SER 11 VAL 12 THR 13 GLY 14 SER 15 ARG 16 GLU 17 ILE 18 LYS 19 SER 20 GLN 21 GLN 22 SER 23 GLU 24 VAL 25 THR 26 ARG 27 ILE 28 LEU 29 ASP 30 GLY 31 LYS 32 ARG 33 ILE 34 GLN 35 TYR 36 GLN 37 LEU 38 VAL 39 ASP 40 ILE 41 SER 42 GLN 43 ASP 44 ASN 45 ALA 46 LEU 47 ARG 48 ASP 49 GLU 50 MET 51 ARG 52 ALA 53 LEU 54 ALA 55 GLY 56 ASN 57 PRO 58 LYS 59 ALA 60 THR 61 PRO 62 PRO 63 GLN 64 ILE 65 VAL 66 ASN 67 GLY 68 ASP 69 GLN 70 TYR 71 CYS 72 GLY 73 ASP 74 TYR 75 GLU 76 LEU 77 PHE 78 VAL 79 GLU 80 ALA 81 VAL 82 GLU 83 GLN 84 ASN 85 THR 86 LEU 87 GLN 88 GLU 89 PHE 90 LEU 91 LYS 92 LEU 93 ALA 94 LEU 95 GLU 96 HIS 97 HIS 98 HIS 99 HIS 100 HIS 101 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 EMBL CAC35770.1 "SH3BGRL3-like protein [Homo sapiens]" 108.60 93 100 100 3e-46 GenBank AAG41412.1 "P1725 [Homo sapiens]" 108.60 93 100 100 3e-46 GenBank AAH30135.1 "SH3 domain binding glutamic acid-richprotein like 3 [Homo sapiens]" 108.60 93 100 100 3e-46 GenBank AAL95695.1 "putative SH3 domain-binding proteinSH3BP-1 [Homo sapiens]" 108.60 93 100 100 3e-46 GenBank AAO33388.1 "unknown [Homo sapiens]" 44.69 226 100 100 3e-46 PIR JC7711 "SH3 domain binding glutamic acid-richprotein like 3 protein - human" 108.60 93 100 100 3e-46 REF NP_112576.1 "SH3 domain binding glutamicacid-rich protein like 3; SH3BGRL3-like protein; TNFinhibitory protein [Homo sapiens]" 108.60 93 100 100 3e-46 REF XP_216547.1 "similar to SH3 domain bindingglutamic acid-rich protein-like 3 [Rattus norvegicus]" 108.60 93 98 98 4e-45 SWISS-PROT Q9H299 "SH3N_HUMAN SH3 domain-binding glutamicacid-rich-like protein 3 (SH3 domain-binding proteinSH3BP-1) (P1725)" 108.60 93 100 100 3e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TIP 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 $TIP 'recombinant technology' . . . . . 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 $TIP 2 mM 1.5 2 "[U-95% 13C; U-90% 15N]" "phosphate buffer" 20 mM . . . NaCl 100 mM . . . H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Task processing stop_ _Details F.Delaglio save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task "structure solution" "refinement" stop_ _Details A.T.Brunger save_ save_sparky _Saveframe_category software _Name sparky _Version SPARKY3 loop_ _Task "data analysis" stop_ _Details T.D.Goddard&D.G.Kneller save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D NOESY 3D HCCH COSY 3D 13C-separated NOESY 3D 15N-separated NOESY 3D CBCA(CO)NH 3D CBCANH 3D HNCO 3D H(CCO)NH TOCSY 3D C(CO)NH TOCSY 3D HCCH TOCSY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 n/a temperature 295 1 K 'ionic strength' 120 . mM pressure 1 . atm 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "TIP, momomer" 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 2 SER CA C 57.76 0.2 . 3 2 SER C C 174.50 0.2 . 4 3 GLY CA C 45.16 0.2 . 5 3 GLY C C 174.61 0.2 . 6 3 GLY HA2 H 4.08 0.02 . 7 3 GLY HA3 H 3.96 0.02 . 8 3 GLY H H 8.40 0.02 . 9 3 GLY N N 110.13 0.2 . 10 4 LEU CA C 55.88 0.2 . 11 4 LEU CB C 43.05 0.2 . 12 4 LEU CD1 C 26.12 0.2 . 13 4 LEU CD2 C 25.82 0.2 . 14 4 LEU CG C 27.80 0.2 . 15 4 LEU C C 176.84 0.2 . 16 4 LEU HA H 4.78 0.02 . 17 4 LEU HB2 H 1.73 0.02 . 18 4 LEU HB3 H 1.69 0.02 . 19 4 LEU HD1 H 0.96 0.02 . 20 4 LEU HD2 H 0.95 0.02 . 21 4 LEU HG H 1.55 0.02 . 22 4 LEU H H 8.52 0.02 . 23 4 LEU N N 124.11 0.2 . 24 5 ARG CA C 55.06 0.2 . 25 5 ARG CB C 33.59 0.2 . 26 5 ARG CD C 43.75 0.2 . 27 5 ARG CG C 26.48 0.2 . 28 5 ARG C C 173.47 0.2 . 29 5 ARG HA H 5.33 0.02 . 30 5 ARG HB2 H 1.62 0.02 . 31 5 ARG HB3 H 1.30 0.02 . 32 5 ARG HD2 H 3.08 0.02 . 33 5 ARG HD3 H 2.81 0.02 . 34 5 ARG HG2 H 1.28 0.02 . 35 5 ARG HG3 H 1.64 0.02 . 36 5 ARG H H 9.60 0.02 . 37 5 ARG N N 124.98 0.2 . 38 6 VAL CA C 60.66 0.2 . 39 6 VAL CB C 33.63 0.2 . 40 6 VAL CG1 C 20.31 0.2 . 41 6 VAL CG2 C 20.59 0.2 . 42 6 VAL C C 175.27 0.2 . 43 6 VAL HA H 4.58 0.02 . 44 6 VAL HB H 1.84 0.02 . 45 6 VAL HG1 H 0.56 0.02 . 46 6 VAL HG2 H 0.38 0.02 . 47 6 VAL H H 8.64 0.02 . 48 6 VAL N N 121.12 0.2 . 49 7 TYR CA C 59.29 0.2 . 50 7 TYR CB C 39.51 0.2 . 51 7 TYR C C 174.44 0.2 . 52 7 TYR HA H 4.81 0.02 . 53 7 TYR HB2 H 2.94 0.02 . 54 7 TYR HB3 H 2.88 0.02 . 55 7 TYR HD1 H 6.97 0.02 . 56 7 TYR HE1 H 6.72 0.02 . 57 7 TYR H H 9.41 0.02 . 58 7 TYR N N 125.97 0.2 . 59 8 SER CA C 56.91 0.2 . 60 8 SER CB C 68.13 0.2 . 61 8 SER C C 171.74 0.2 . 62 8 SER HA H 5.00 0.02 . 63 8 SER HB2 H 3.56 0.02 . 64 8 SER HB3 H 3.43 0.02 . 65 8 SER H H 9.08 0.02 . 66 8 SER N N 117.47 0.2 . 67 9 THR CA C 59.12 0.2 . 68 9 THR CB C 70.61 0.2 . 69 9 THR CG2 C 20.39 0.2 . 70 9 THR C C 173.38 0.2 . 71 9 THR HA H 5.32 0.02 . 72 9 THR HB H 3.98 0.02 . 73 9 THR HG2 H 1.20 0.02 . 74 9 THR H H 9.67 0.02 . 75 9 THR N N 112.32 0.2 . 76 10 SER CA C 58.97 0.2 . 77 10 SER CB C 63.17 0.2 . 78 10 SER C C 174.88 0.2 . 79 10 SER HA H 4.37 0.02 . 80 10 SER HB2 H 3.96 0.02 . 81 10 SER HB3 H 3.69 0.02 . 82 10 SER H H 8.17 0.02 . 83 10 SER N N 121.84 0.2 . 84 11 VAL CA C 61.60 0.2 . 85 11 VAL CB C 33.26 0.2 . 86 11 VAL CG1 C 20.69 0.2 . 87 11 VAL CG2 C 20.07 0.2 . 88 11 VAL C C 174.40 0.2 . 89 11 VAL HA H 4.34 0.02 . 90 11 VAL HB H 1.94 0.02 . 91 11 VAL HG1 H 0.85 0.02 . 92 11 VAL HG2 H 0.87 0.02 . 93 11 VAL H H 7.79 0.02 . 94 11 VAL N N 121.19 0.2 . 95 12 THR CA C 61.45 0.2 . 97 12 THR CG2 C 20.28 0.2 . 98 12 THR C C 172.22 0.2 . 99 12 THR HA H 4.39 0.02 . 100 12 THR HB H 4.38 0.02 . 101 12 THR HG2 H 0.97 0.02 . 102 12 THR H H 7.97 0.02 . 103 12 THR N N 118.98 0.2 . 104 13 GLY CA C 45.05 0.2 . 105 13 GLY C C 174.35 0.2 . 106 13 GLY HA2 H 4.28 0.02 . 107 13 GLY HA3 H 3.67 0.02 . 108 13 GLY H H 8.53 0.02 . 109 13 GLY N N 113.78 0.2 . 110 14 SER CA C 56.63 0.2 . 111 14 SER CB C 63.34 0.2 . 112 14 SER C C 175.06 0.2 . 113 14 SER HA H 4.54 0.02 . 114 14 SER HB2 H 3.93 0.02 . 115 14 SER H H 8.36 0.02 . 116 14 SER N N 115.91 0.2 . 117 15 ARG CA C 59.10 0.2 . 118 15 ARG CB C 29.87 0.2 . 119 15 ARG CD C 43.35 0.2 . 120 15 ARG CG C 27.60 0.2 . 121 15 ARG C C 178.34 0.2 . 122 15 ARG HA H 3.91 0.02 . 123 15 ARG HB2 H 1.82 0.02 . 124 15 ARG HD2 H 3.19 0.02 . 125 15 ARG HG2 H 1.58 0.02 . 126 15 ARG H H 9.00 0.02 . 127 15 ARG N N 129.63 0.2 . 128 16 GLU CA C 60.14 0.2 . 129 16 GLU CB C 29.37 0.2 . 130 16 GLU CG C 37.23 0.2 . 131 16 GLU C C 177.49 0.2 . 132 16 GLU HA H 3.95 0.02 . 133 16 GLU HB2 H 1.89 0.02 . 134 16 GLU HB3 H 1.79 0.02 . 135 16 GLU HG2 H 2.14 0.02 . 136 16 GLU H H 8.39 0.02 . 137 16 GLU N N 120.00 0.2 . 138 17 ILE CA C 65.57 0.2 . 139 17 ILE CB C 38.03 0.2 . 140 17 ILE CD1 C 13.19 0.2 . 141 17 ILE CG1 C 28.80 0.2 . 142 17 ILE CG2 C 16.72 0.2 . 143 17 ILE C C 178.21 0.2 . 144 17 ILE HA H 3.54 0.02 . 145 17 ILE HB H 1.67 0.02 . 146 17 ILE HD1 H 0.94 0.02 . 147 17 ILE HG12 H 1.67 0.02 . 148 17 ILE HG13 H 1.23 0.02 . 149 17 ILE HG2 H 0.69 0.02 . 150 17 ILE H H 7.72 0.02 . 151 17 ILE N N 118.95 0.2 . 152 18 LYS CA C 60.28 0.2 . 153 18 LYS CB C 32.41 0.2 . 154 18 LYS CD C 29.43 0.2 . 155 18 LYS CE C 42.06 0.2 . 156 18 LYS CG C 25.66 0.2 . 157 18 LYS C C 179.45 0.2 . 158 18 LYS HA H 3.87 0.02 . 159 18 LYS HB2 H 1.81 0.02 . 160 18 LYS HB3 H 1.75 0.02 . 161 18 LYS HD2 H 1.60 0.02 . 162 18 LYS HE2 H 2.85 0.02 . 163 18 LYS HE3 H 2.91 0.02 . 164 18 LYS HG2 H 1.54 0.02 . 165 18 LYS HG3 H 1.36 0.02 . 166 18 LYS H H 7.39 0.02 . 167 18 LYS N N 115.93 0.2 . 168 19 SER CA C 61.57 0.2 . 169 19 SER CB C 63.28 0.2 . 170 19 SER C C 176.79 0.2 . 171 19 SER HA H 4.13 0.02 . 172 19 SER HB2 H 3.89 0.02 . 173 19 SER H H 8.18 0.02 . 174 19 SER N N 114.17 0.2 . 175 20 GLN CA C 59.01 0.2 . 176 20 GLN CB C 28.27 0.2 . 177 20 GLN CD C 178.90 0.2 . 178 20 GLN CG C 33.04 0.2 . 179 20 GLN C C 178.74 0.2 . 180 20 GLN HA H 3.52 0.02 . 181 20 GLN HB2 H 1.83 0.02 . 182 20 GLN HB3 H 1.12 0.02 . 183 20 GLN HE21 H 6.38 0.02 . 184 20 GLN HE22 H 6.84 0.02 . 185 20 GLN HG2 H 0.37 0.02 . 186 20 GLN HG3 H 2.26 0.02 . 187 20 GLN H H 8.29 0.02 . 188 20 GLN N N 121.03 0.2 . 189 20 GLN NE2 N 107.08 0.2 . 190 21 GLN CA C 59.55 0.2 . 191 21 GLN CB C 27.35 0.2 . 192 21 GLN CD C 178.25 0.2 . 193 21 GLN CG C 35.15 0.2 . 194 21 GLN C C 177.35 0.2 . 195 21 GLN HA H 3.69 0.02 . 196 21 GLN HB2 H 2.06 0.02 . 197 21 GLN HB3 H 2.00 0.02 . 198 21 GLN HE21 H 7.15 0.02 . 199 21 GLN HE22 H 7.33 0.02 . 200 21 GLN HG2 H 2.60 0.02 . 201 21 GLN HG3 H 2.37 0.02 . 202 21 GLN H H 8.53 0.02 . 203 21 GLN N N 115.54 0.2 . 204 21 GLN NE2 N 106.06 0.2 . 205 22 SER CA C 61.35 0.2 . 206 22 SER CB C 62.89 0.2 . 207 22 SER C C 175.59 0.2 . 208 22 SER HA H 4.25 0.02 . 209 22 SER HB2 H 3.98 0.02 . 210 22 SER H H 7.73 0.02 . 211 22 SER N N 113.70 0.2 . 212 23 GLU CA C 59.36 0.2 . 213 23 GLU CB C 30.54 0.2 . 214 23 GLU CG C 36.39 0.2 . 215 23 GLU C C 177.69 0.2 . 216 23 GLU HA H 4.20 0.02 . 217 23 GLU HB2 H 2.30 0.02 . 218 23 GLU HG2 H 2.40 0.02 . 219 23 GLU H H 7.96 0.02 . 220 23 GLU N N 121.96 0.2 . 221 24 VAL CA C 65.83 0.2 . 222 24 VAL CB C 31.32 0.2 . 223 24 VAL CG1 C 22.13 0.2 . 224 24 VAL CG2 C 21.01 0.2 . 225 24 VAL C C 177.42 0.2 . 226 24 VAL HA H 3.29 0.02 . 227 24 VAL HB H 1.82 0.02 . 228 24 VAL HG1 H 0.51 0.02 . 229 24 VAL HG2 H 0.09 0.02 . 230 24 VAL H H 7.65 0.02 . 231 24 VAL N N 115.63 0.2 . 232 25 THR CA C 65.71 0.2 . 233 25 THR CB C 67.63 0.2 . 234 25 THR CG2 C 22.13 0.2 . 236 25 THR HA H 3.52 0.02 . 237 25 THR HB H 4.46 0.02 . 238 25 THR HG2 H 1.10 0.02 . 239 25 THR H H 7.70 0.02 . 240 25 THR N N 106.70 0.2 . 241 26 ARG CA C 59.90 0.2 . 242 26 ARG CB C 30.42 0.2 . 243 26 ARG CD C 43.41 0.2 . 244 26 ARG CG C 27.46 0.2 . 245 26 ARG HA H 4.11 0.02 . 246 26 ARG HB2 H 2.01 0.02 . 247 26 ARG HD2 H 3.31 0.02 . 248 26 ARG HD3 H 3.13 0.02 . 249 26 ARG HG2 H 1.71 0.02 . 250 26 ARG HG3 H 1.56 0.02 . 251 26 ARG H H 8.20 0.02 . 252 26 ARG N N 121.76 0.2 . 253 27 ILE CA C 64.61 0.2 . 254 27 ILE CB C 37.38 0.2 . 255 27 ILE CD1 C 13.26 0.2 . 256 27 ILE CG1 C 29.97 0.2 . 257 27 ILE CG2 C 16.93 0.2 . 258 27 ILE C C 179.02 0.2 . 259 27 ILE HA H 3.85 0.02 . 260 27 ILE HB H 2.17 0.02 . 261 27 ILE HD1 H 0.97 0.02 . 262 27 ILE HG12 H 1.89 0.02 . 263 27 ILE HG13 H 1.27 0.02 . 264 27 ILE HG2 H 0.86 0.02 . 265 27 ILE H H 8.16 0.02 . 266 27 ILE N N 120.25 0.2 . 267 28 LEU CA C 59.13 0.2 . 268 28 LEU CB C 41.42 0.2 . 269 28 LEU CD1 C 23.64 0.2 . 270 28 LEU CD2 C 25.64 0.2 . 271 28 LEU CG C 26.36 0.2 . 272 28 LEU C C 179.16 0.2 . 273 28 LEU HA H 3.91 0.02 . 274 28 LEU HB2 H 1.71 0.02 . 275 28 LEU HB3 H 1.41 0.02 . 276 28 LEU HD1 H 0.80 0.02 . 277 28 LEU HD2 H 0.04 0.02 . 278 28 LEU HG H 1.95 0.02 . 279 28 LEU H H 8.22 0.02 . 280 28 LEU N N 118.86 0.2 . 281 29 ASP CA C 57.43 0.2 . 283 29 ASP C C 181.43 0.2 . 284 29 ASP HA H 4.60 0.02 . 285 29 ASP HB2 H 2.94 0.02 . 286 29 ASP HB3 H 2.66 0.02 . 287 29 ASP H H 9.10 0.02 . 288 29 ASP N N 118.25 0.2 . 289 30 GLY CA C 46.99 0.2 . 290 30 GLY C C 175.41 0.2 . 291 30 GLY HA2 H 3.97 0.02 . 292 30 GLY H H 8.30 0.02 . 293 30 GLY N N 108.50 0.2 . 294 31 LYS CA C 55.58 0.2 . 295 31 LYS CB C 33.35 0.2 . 296 31 LYS CD C 28.75 0.2 . 297 31 LYS CE C 42.12 0.2 . 298 31 LYS CG C 25.33 0.2 . 299 31 LYS C C 174.79 0.2 . 300 31 LYS HA H 4.32 0.02 . 301 31 LYS HB2 H 2.04 0.02 . 302 31 LYS HB3 H 1.71 0.02 . 303 31 LYS HD2 H 1.62 0.02 . 304 31 LYS HD3 H 1.46 0.02 . 305 31 LYS HE2 H 2.85 0.02 . 306 31 LYS HE3 H 2.91 0.02 . 307 31 LYS HG2 H 1.58 0.02 . 308 31 LYS HG3 H 1.44 0.02 . 309 31 LYS H H 7.54 0.02 . 310 31 LYS N N 118.00 0.2 . 311 32 ARG CA C 56.93 0.2 . 312 32 ARG CB C 26.42 0.2 . 313 32 ARG CD C 43.42 0.2 . 314 32 ARG CG C 28.03 0.2 . 315 32 ARG C C 175.22 0.2 . 316 32 ARG HA H 3.90 0.02 . 317 32 ARG HB2 H 2.07 0.02 . 318 32 ARG HB3 H 1.95 0.02 . 319 32 ARG HD2 H 3.21 0.02 . 320 32 ARG HG2 H 1.57 0.02 . 321 32 ARG H H 8.01 0.02 . 322 32 ARG N N 115.34 0.2 . 323 33 ILE CA C 61.04 0.2 . 324 33 ILE CB C 39.05 0.2 . 325 33 ILE CD1 C 13.54 0.2 . 326 33 ILE CG1 C 28.08 0.2 . 327 33 ILE CG2 C 18.23 0.2 . 328 33 ILE C C 175.61 0.2 . 329 33 ILE HA H 4.00 0.02 . 330 33 ILE HB H 1.61 0.02 . 331 33 ILE HD1 H 0.71 0.02 . 332 33 ILE HG12 H 1.53 0.02 . 333 33 ILE HG13 H 0.98 0.02 . 334 33 ILE HG2 H 0.87 0.02 . 335 33 ILE H H 7.95 0.02 . 336 33 ILE N N 120.12 0.2 . 337 34 GLN CA C 56.06 0.2 . 338 34 GLN CB C 29.32 0.2 . 339 34 GLN CD C 180.17 0.2 . 340 34 GLN CG C 34.21 0.2 . 341 34 GLN C C 174.82 0.2 . 342 34 GLN HA H 4.24 0.02 . 343 34 GLN HB2 H 1.96 0.02 . 344 34 GLN HE21 H 6.82 0.02 . 345 34 GLN HE22 H 7.50 0.02 . 346 34 GLN HG2 H 2.35 0.02 . 347 34 GLN HG3 H 2.26 0.02 . 348 34 GLN H H 8.54 0.02 . 350 34 GLN NE2 N 112.34 0.2 . 351 35 TYR CA C 55.94 0.2 . 352 35 TYR CB C 40.65 0.2 . 353 35 TYR C C 172.75 0.2 . 354 35 TYR HA H 4.83 0.02 . 355 35 TYR HB2 H 2.84 0.02 . 356 35 TYR HB3 H 2.34 0.02 . 357 35 TYR HD1 H 6.73 0.02 . 358 35 TYR H H 7.63 0.02 . 359 36 GLN CA C 54.00 0.2 . 360 36 GLN CB C 30.99 0.2 . 361 36 GLN CD C 179.79 0.2 . 362 36 GLN CG C 33.53 0.2 . 363 36 GLN C C 174.32 0.2 . 364 36 GLN HA H 4.47 0.02 . 365 36 GLN HB2 H 1.92 0.02 . 366 36 GLN HB3 H 1.83 0.02 . 367 36 GLN HE21 H 6.80 0.02 . 368 36 GLN HE22 H 7.50 0.02 . 369 36 GLN HG2 H 2.29 0.02 . 370 36 GLN HG3 H 2.06 0.02 . 371 36 GLN H H 8.29 0.02 . 372 36 GLN N N 118.60 0.2 . 373 36 GLN NE2 N 111.30 0.2 . 374 37 LEU CA C 54.12 0.2 . 375 37 LEU CB C 43.57 0.2 . 376 37 LEU CD1 C 24.96 0.2 . 377 37 LEU CD2 C 24.74 0.2 . 378 37 LEU CG C 27.42 0.2 . 379 37 LEU C C 176.20 0.2 . 380 37 LEU HA H 4.93 0.02 . 381 37 LEU HB2 H 1.79 0.02 . 382 37 LEU HB3 H 1.46 0.02 . 383 37 LEU HD1 H 0.91 0.02 . 384 37 LEU HD2 H 0.89 0.02 . 385 37 LEU HG H 1.46 0.02 . 386 37 LEU H H 8.91 0.02 . 387 37 LEU N N 128.46 0.2 . 388 38 VAL CA C 61.55 0.2 . 389 38 VAL CB C 33.24 0.2 . 390 38 VAL CG1 C 22.55 0.2 . 391 38 VAL CG2 C 20.27 0.2 . 392 38 VAL C C 174.26 0.2 . 393 38 VAL HA H 4.04 0.02 . 394 38 VAL HB H 1.45 0.02 . 395 38 VAL HG1 H 0.83 0.02 . 396 38 VAL HG2 H 0.42 0.02 . 397 38 VAL H H 8.79 0.02 . 398 38 VAL N N 127.76 0.2 . 399 39 ASP CA C 51.82 0.2 . 400 39 ASP CB C 40.13 0.2 . 401 39 ASP C C 177.81 0.2 . 402 39 ASP HA H 5.04 0.02 . 403 39 ASP HB2 H 2.90 0.02 . 404 39 ASP HB3 H 2.53 0.02 . 405 39 ASP H H 8.68 0.02 . 406 39 ASP N N 126.49 0.2 . 407 40 ILE CA C 63.26 0.2 . 408 40 ILE CB C 38.50 0.2 . 409 40 ILE CD1 C 15.01 0.2 . 410 40 ILE CG1 C 25.14 0.2 . 411 40 ILE CG2 C 19.49 0.2 . 412 40 ILE C C 176.87 0.2 . 413 40 ILE HA H 4.30 0.02 . 414 40 ILE HB H 2.04 0.02 . 415 40 ILE HD1 H 0.87 0.02 . 416 40 ILE HG12 H 1.47 0.02 . 417 40 ILE HG13 H 1.36 0.02 . 418 40 ILE HG2 H 1.29 0.02 . 419 40 ILE H H 9.51 0.02 . 420 40 ILE N N 118.71 0.2 . 421 41 SER CA C 61.16 0.2 . 422 41 SER CB C 63.13 0.2 . 423 41 SER C C 175.48 0.2 . 424 41 SER HA H 4.12 0.02 . 425 41 SER HB2 H 4.27 0.02 . 426 41 SER HB3 H 3.90 0.02 . 427 41 SER H H 8.49 0.02 . 428 41 SER N N 116.36 0.2 . 429 42 GLN CA C 56.21 0.2 . 430 42 GLN CB C 29.34 0.2 . 431 42 GLN CD C 180.41 0.2 . 432 42 GLN CG C 34.04 0.2 . 433 42 GLN C C 175.57 0.2 . 434 42 GLN HA H 4.20 0.02 . 435 42 GLN HB2 H 2.24 0.02 . 436 42 GLN HB3 H 1.91 0.02 . 437 42 GLN HE21 H 6.80 0.02 . 438 42 GLN HE22 H 7.44 0.02 . 439 42 GLN HG2 H 2.27 0.02 . 440 42 GLN HG3 H 2.37 0.02 . 441 42 GLN H H 7.68 0.02 . 442 42 GLN N N 117.22 0.2 . 443 42 GLN NE2 N 112.18 0.2 . 444 43 ASP CA C 53.93 0.2 . 445 43 ASP CB C 42.93 0.2 . 446 43 ASP C C 175.89 0.2 . 447 43 ASP HA H 4.67 0.02 . 448 43 ASP HB2 H 2.66 0.02 . 449 43 ASP H H 7.06 0.02 . 450 43 ASP N N 115.15 0.2 . 451 44 ASN CA C 55.69 0.2 . 452 44 ASN CB C 37.59 0.2 . 453 44 ASN CG C 176.11 0.2 . 454 44 ASN C C 176.49 0.2 . 455 44 ASN HA H 4.47 0.02 . 456 44 ASN HB2 H 2.85 0.02 . 457 44 ASN HD21 H 6.92 0.02 . 458 44 ASN HD22 H 7.69 0.02 . 459 44 ASN H H 9.36 0.02 . 460 44 ASN N N 126.18 0.2 . 461 44 ASN ND2 N 111.39 0.2 . 462 45 ALA CA C 55.32 0.2 . 463 45 ALA CB C 18.09 0.2 . 464 45 ALA C C 181.43 0.2 . 465 45 ALA HA H 4.21 0.02 . 466 45 ALA HB H 1.44 0.02 . 467 45 ALA H H 8.96 0.02 . 468 45 ALA N N 121.75 0.2 . 469 46 LEU CA C 57.04 0.2 . 470 46 LEU CB C 42.70 0.2 . 471 46 LEU CD1 C 26.04 0.2 . 472 46 LEU CD2 C 22.23 0.2 . 473 46 LEU CG C 27.05 0.2 . 475 46 LEU HA H 4.27 0.02 . 476 46 LEU HB2 H 2.27 0.02 . 477 46 LEU HB3 H 1.42 0.02 . 478 46 LEU HD1 H 0.97 0.02 . 479 46 LEU HD2 H 0.87 0.02 . 480 46 LEU HG H 1.72 0.02 . 481 46 LEU H H 7.77 0.02 . 482 46 LEU N N 117.75 0.2 . 483 47 ARG CA C 59.65 0.2 . 484 47 ARG CB C 29.81 0.2 . 485 47 ARG CD C 43.48 0.2 . 486 47 ARG HA H 3.81 0.02 . 487 47 ARG HB2 H 2.32 0.02 . 488 47 ARG HD2 H 3.17 0.02 . 489 47 ARG HD3 H 3.11 0.02 . 490 47 ARG HG2 H 1.77 0.02 . 491 47 ARG HG3 H 1.26 0.02 . 492 47 ARG H H 7.11 0.02 . 493 47 ARG N N 119.48 0.2 . 494 48 ASP CA C 57.53 0.2 . 495 48 ASP CB C 39.15 0.2 . 496 48 ASP C C 178.57 0.2 . 497 48 ASP HA H 4.28 0.02 . 498 48 ASP HB2 H 2.67 0.02 . 499 48 ASP H H 8.31 0.02 . 500 48 ASP N N 118.73 0.2 . 501 49 GLU CA C 59.36 0.2 . 502 49 GLU CB C 30.75 0.2 . 503 49 GLU CG C 36.66 0.2 . 504 49 GLU C C 177.13 0.2 . 505 49 GLU HA H 4.05 0.02 . 506 49 GLU HB2 H 2.28 0.02 . 507 49 GLU HG2 H 2.14 0.02 . 508 49 GLU H H 8.07 0.02 . 509 49 GLU N N 123.55 0.2 . 510 50 MET CA C 59.29 0.2 . 511 50 MET CB C 32.45 0.2 . 512 50 MET CG C 31.61 0.2 . 513 50 MET C C 177.17 0.2 . 514 50 MET HA H 2.84 0.02 . 515 50 MET HB2 H 2.28 0.02 . 516 50 MET HB3 H 1.45 0.02 . 517 50 MET HG2 H 1.67 0.02 . 518 50 MET HG3 H 1.52 0.02 . 519 50 MET H H 7.81 0.02 . 520 50 MET N N 118.19 0.2 . 521 51 ARG CA C 59.84 0.2 . 522 51 ARG CB C 30.67 0.2 . 523 51 ARG CD C 44.18 0.2 . 524 51 ARG CG C 29.05 0.2 . 525 51 ARG C C 178.07 0.2 . 526 51 ARG HA H 3.56 0.02 . 527 51 ARG HB2 H 1.86 0.02 . 528 51 ARG HB3 H 1.67 0.02 . 529 51 ARG HD2 H 2.99 0.02 . 530 51 ARG HD3 H 3.12 0.02 . 531 51 ARG HG2 H 1.78 0.02 . 532 51 ARG H H 7.72 0.02 . 533 51 ARG N N 115.19 0.2 . 534 52 ALA CA C 54.92 0.2 . 535 52 ALA CB C 17.81 0.2 . 536 52 ALA C C 181.06 0.2 . 537 52 ALA HA H 3.95 0.02 . 538 52 ALA HB H 1.40 0.02 . 539 52 ALA H H 8.10 0.02 . 540 52 ALA N N 122.42 0.2 . 541 53 LEU CA C 57.52 0.2 . 542 53 LEU CB C 42.19 0.2 . 543 53 LEU CD1 C 22.72 0.2 . 544 53 LEU CD2 C 23.04 0.2 . 545 53 LEU CG C 26.77 0.2 . 546 53 LEU C C 177.53 0.2 . 547 53 LEU HA H 3.87 0.02 . 548 53 LEU HB2 H 1.69 0.02 . 549 53 LEU HB3 H 1.05 0.02 . 550 53 LEU HD1 H 0.98 0.02 . 551 53 LEU HD2 H 0.83 0.02 . 552 53 LEU HG H 0.89 0.02 . 553 53 LEU H H 8.08 0.02 . 554 53 LEU N N 119.28 0.2 . 555 54 ALA CA C 51.59 0.2 . 557 54 ALA C C 177.01 0.2 . 558 54 ALA HA H 2.31 0.02 . 559 54 ALA HB H 0.90 0.02 . 560 54 ALA H H 7.50 0.02 . 561 54 ALA N N 114.87 0.2 . 562 55 GLY CA C 46.14 0.2 . 564 55 GLY HA2 H 3.67 0.02 . 565 55 GLY H H 7.34 0.02 . 566 55 GLY N N 105.74 0.2 . 567 56 ASN CA C 49.30 0.2 . 568 56 ASN CB C 40.62 0.2 . 569 56 ASN CG C 177.70 0.2 . 570 56 ASN HA H 5.10 0.02 . 571 56 ASN HB2 H 2.54 0.02 . 572 56 ASN HB3 H 2.73 0.02 . 573 56 ASN HD21 H 7.15 0.02 . 574 56 ASN HD22 H 7.95 0.02 . 575 56 ASN H H 7.04 0.02 . 577 56 ASN ND2 N 111.46 0.2 . 578 57 PRO CA C 64.08 0.2 . 579 57 PRO CB C 32.70 0.2 . 580 57 PRO CD C 51.44 0.2 . 581 57 PRO CG C 27.04 0.2 . 582 57 PRO C C 175.77 0.2 . 583 57 PRO HA H 4.26 0.02 . 584 57 PRO HB2 H 2.33 0.02 . 585 57 PRO HB3 H 1.91 0.02 . 586 57 PRO HD2 H 3.85 0.02 . 587 57 PRO HD3 H 3.66 0.02 . 588 57 PRO HG2 H 1.94 0.02 . 589 58 LYS CA C 54.25 0.2 . 590 58 LYS CB C 32.37 0.2 . 591 58 LYS CD C 29.03 0.2 . 592 58 LYS CE C 42.16 0.2 . 593 58 LYS CG C 25.05 0.2 . 594 58 LYS C C 176.56 0.2 . 595 58 LYS HA H 4.34 0.02 . 596 58 LYS HB2 H 1.97 0.02 . 597 58 LYS HB3 H 1.59 0.02 . 598 58 LYS HD2 H 1.62 0.02 . 599 58 LYS HE2 H 2.93 0.02 . 600 58 LYS HG2 H 1.32 0.02 . 601 58 LYS HG3 H 1.26 0.02 . 602 58 LYS H H 7.72 0.02 . 603 58 LYS N N 113.70 0.2 . 604 59 ALA CA C 53.50 0.2 . 605 59 ALA CB C 18.64 0.2 . 607 59 ALA HA H 4.09 0.02 . 608 59 ALA HB H 1.28 0.02 . 609 59 ALA H H 7.39 0.02 . 610 59 ALA N N 121.55 0.2 . 611 60 THR CA C 58.22 0.2 . 612 60 THR CB C 69.95 0.2 . 613 60 THR CG2 C 20.28 0.2 . 614 60 THR HA H 4.83 0.02 . 615 60 THR HB H 4.25 0.02 . 616 60 THR HG2 H 1.27 0.02 . 617 60 THR H H 8.62 0.02 . 619 61 PRO CA C 62.23 0.2 . 620 61 PRO CB C 30.96 0.2 . 621 61 PRO CD C 51.15 0.2 . 622 61 PRO CG C 28.26 0.2 . 623 61 PRO HA H 4.43 0.02 . 624 61 PRO HB2 H 2.52 0.02 . 625 61 PRO HB3 H 2.10 0.02 . 626 61 PRO HD2 H 3.69 0.02 . 627 61 PRO HG2 H 1.95 0.02 . 628 61 PRO HG3 H 1.72 0.02 . 629 62 PRO CA C 61.40 0.2 . 630 62 PRO CB C 34.78 0.2 . 631 62 PRO CD C 50.33 0.2 . 632 62 PRO CG C 24.84 0.2 . 633 62 PRO HA H 5.44 0.02 . 634 62 PRO HB2 H 1.72 0.02 . 635 62 PRO HB3 H 2.09 0.02 . 636 62 PRO HD2 H 4.18 0.02 . 637 62 PRO HD3 H 3.32 0.02 . 638 62 PRO HG2 H 2.02 0.02 . 639 62 PRO HG3 H 1.69 0.02 . 640 63 GLN CA C 54.33 0.2 . 641 63 GLN CB C 31.90 0.2 . 642 63 GLN CG C 32.33 0.2 . 643 63 GLN C C 174.41 0.2 . 644 63 GLN HA H 5.01 0.02 . 645 63 GLN HB2 H 1.57 0.02 . 646 63 GLN HG2 H 2.50 0.02 . 647 63 GLN HG3 H 1.84 0.02 . 648 63 GLN H H 7.72 0.02 . 649 63 GLN N N 115.18 0.2 . 650 64 ILE CA C 62.05 0.2 . 651 64 ILE CB C 40.73 0.2 . 652 64 ILE CD1 C 15.43 0.2 . 653 64 ILE CG1 C 29.53 0.2 . 654 64 ILE CG2 C 19.42 0.2 . 655 64 ILE C C 174.30 0.2 . 656 64 ILE HA H 5.07 0.02 . 657 64 ILE HB H 1.64 0.02 . 658 64 ILE HD1 H 0.72 0.02 . 659 64 ILE HG12 H 1.43 0.02 . 660 64 ILE HG13 H 0.93 0.02 . 661 64 ILE HG2 H 0.82 0.02 . 662 64 ILE H H 8.95 0.02 . 663 64 ILE N N 122.16 0.2 . 664 65 VAL CA C 60.44 0.2 . 665 65 VAL CB C 36.51 0.2 . 666 65 VAL CG1 C 21.90 0.2 . 667 65 VAL CG2 C 21.67 0.2 . 668 65 VAL C C 172.16 0.2 . 669 65 VAL HA H 4.70 0.02 . 670 65 VAL HB H 2.10 0.02 . 671 65 VAL HG1 H 1.14 0.02 . 672 65 VAL HG2 H 1.03 0.02 . 673 65 VAL H H 8.97 0.02 . 674 65 VAL N N 125.05 0.2 . 675 66 ASN CA C 51.84 0.2 . 677 66 ASN CG C 176.14 0.2 . 678 66 ASN C C 176.74 0.2 . 679 66 ASN HA H 4.97 0.02 . 680 66 ASN HB2 H 2.72 0.02 . 681 66 ASN HB3 H 2.26 0.02 . 682 66 ASN HD21 H 6.58 0.02 . 683 66 ASN HD22 H 7.92 0.02 . 684 66 ASN H H 9.04 0.02 . 685 66 ASN N N 122.03 0.2 . 686 66 ASN ND2 N 109.53 0.2 . 687 67 GLY CA C 48.01 0.2 . 688 67 GLY C C 173.16 0.2 . 689 67 GLY HA2 H 4.01 0.02 . 690 67 GLY HA3 H 3.66 0.02 . 691 67 GLY H H 8.43 0.02 . 692 67 GLY N N 114.52 0.2 . 693 68 ASP CA C 53.14 0.2 . 694 68 ASP CB C 40.82 0.2 . 695 68 ASP C C 175.09 0.2 . 696 68 ASP HA H 4.67 0.02 . 697 68 ASP HB2 H 2.73 0.02 . 698 68 ASP HB3 H 2.70 0.02 . 699 68 ASP H H 8.62 0.02 . 700 68 ASP N N 125.53 0.2 . 701 69 GLN CA C 54.20 0.2 . 702 69 GLN CB C 30.69 0.2 . 703 69 GLN CD C 180.71 0.2 . 704 69 GLN CG C 34.05 0.2 . 705 69 GLN C C 174.17 0.2 . 706 69 GLN HA H 4.52 0.02 . 707 69 GLN HB2 H 2.22 0.02 . 708 69 GLN HB3 H 1.88 0.02 . 709 69 GLN HE21 H 6.94 0.02 . 710 69 GLN HE22 H 7.62 0.02 . 711 69 GLN HG2 H 2.44 0.02 . 712 69 GLN H H 8.14 0.02 . 713 69 GLN N N 116.96 0.2 . 714 69 GLN NE2 N 112.61 0.2 . 715 70 TYR CA C 58.76 0.2 . 716 70 TYR CB C 39.00 0.2 . 717 70 TYR C C 175.06 0.2 . 718 70 TYR HA H 4.32 0.02 . 719 70 TYR HB2 H 3.06 0.02 . 720 70 TYR HB3 H 2.81 0.02 . 721 70 TYR HD1 H 6.92 0.02 . 722 70 TYR HE1 H 7.04 0.02 . 723 70 TYR H H 9.13 0.02 . 724 70 TYR N N 125.29 0.2 . 725 71 CYS CA C 59.48 0.2 . 727 71 CYS C C 173.27 0.2 . 728 71 CYS HA H 4.11 0.02 . 729 71 CYS HB2 H 1.94 0.02 . 730 71 CYS HB3 H 1.61 0.02 . 731 71 CYS H H 8.28 0.02 . 732 71 CYS N N 124.66 0.2 . 733 72 GLY CA C 46.26 0.2 . 734 72 GLY C C 168.29 0.2 . 735 72 GLY HA2 H 4.22 0.02 . 736 72 GLY HA3 H 3.54 0.02 . 737 72 GLY H H 6.68 0.02 . 738 72 GLY N N 101.15 0.2 . 739 73 ASP CA C 51.19 0.2 . 740 73 ASP CB C 42.47 0.2 . 741 73 ASP C C 175.15 0.2 . 742 73 ASP HA H 4.94 0.02 . 743 73 ASP HB2 H 3.85 0.02 . 744 73 ASP HB3 H 3.05 0.02 . 745 73 ASP H H 7.23 0.02 . 746 73 ASP N N 118.60 0.2 . 747 74 TYR CA C 63.09 0.2 . 748 74 TYR CB C 39.30 0.2 . 749 74 TYR C C 175.64 0.2 . 750 74 TYR HA H 3.78 0.02 . 751 74 TYR HB2 H 2.87 0.02 . 752 74 TYR HD1 H 6.76 0.02 . 753 74 TYR HE1 H 6.80 0.02 . 754 74 TYR H H 8.99 0.02 . 755 74 TYR N N 117.09 0.2 . 756 75 GLU CA C 59.87 0.2 . 757 75 GLU CB C 29.25 0.2 . 758 75 GLU CG C 36.95 0.2 . 759 75 GLU C C 179.64 0.2 . 760 75 GLU HA H 3.62 0.02 . 761 75 GLU HB2 H 2.10 0.02 . 762 75 GLU HB3 H 2.00 0.02 . 763 75 GLU HG2 H 2.40 0.02 . 764 75 GLU HG3 H 2.28 0.02 . 765 75 GLU H H 8.11 0.02 . 766 75 GLU N N 115.68 0.2 . 767 76 LEU CA C 57.32 0.2 . 768 76 LEU CB C 42.74 0.2 . 769 76 LEU CD1 C 25.96 0.2 . 770 76 LEU CD2 C 22.76 0.2 . 771 76 LEU CG C 27.04 0.2 . 772 76 LEU C C 178.26 0.2 . 773 76 LEU HA H 3.99 0.02 . 774 76 LEU HB2 H 1.78 0.02 . 775 76 LEU HB3 H 1.69 0.02 . 776 76 LEU HD1 H 1.16 0.02 . 777 76 LEU HD2 H 0.96 0.02 . 778 76 LEU HG H 2.02 0.02 . 779 76 LEU H H 7.92 0.02 . 780 76 LEU N N 118.11 0.2 . 781 77 PHE CA C 61.00 0.2 . 782 77 PHE CB C 38.48 0.2 . 783 77 PHE C C 175.64 0.2 . 784 77 PHE HA H 2.84 0.02 . 785 77 PHE HB2 H 3.00 0.02 . 786 77 PHE HB3 H 2.68 0.02 . 787 77 PHE HD1 H 6.83 0.02 . 788 77 PHE HE1 H 7.03 0.02 . 789 77 PHE H H 8.20 0.02 . 790 77 PHE HZ H 6.90 0.02 . 791 77 PHE N N 122.06 0.2 . 792 78 VAL CA C 66.42 0.2 . 793 78 VAL CB C 31.02 0.2 . 794 78 VAL CG1 C 21.71 0.2 . 795 78 VAL CG2 C 21.59 0.2 . 796 78 VAL C C 178.35 0.2 . 797 78 VAL HA H 3.10 0.02 . 798 78 VAL HB H 1.71 0.02 . 799 78 VAL HG1 H 0.65 0.02 . 800 78 VAL HG2 H 0.50 0.02 . 801 78 VAL H H 8.31 0.02 . 802 78 VAL N N 116.54 0.2 . 803 79 GLU CA C 59.37 0.2 . 804 79 GLU CB C 29.58 0.2 . 805 79 GLU CG C 36.44 0.2 . 806 79 GLU C C 177.02 0.2 . 807 79 GLU HA H 3.88 0.02 . 808 79 GLU HB2 H 1.89 0.02 . 809 79 GLU HG2 H 2.20 0.02 . 810 79 GLU HG3 H 1.97 0.02 . 811 79 GLU H H 7.19 0.02 . 812 79 GLU N N 119.48 0.2 . 813 80 ALA CA C 54.06 0.2 . 814 80 ALA CB C 18.29 0.2 . 815 80 ALA C C 180.05 0.2 . 816 80 ALA HA H 3.90 0.02 . 817 80 ALA HB H 0.80 0.02 . 818 80 ALA H H 7.14 0.02 . 819 80 ALA N N 120.59 0.2 . 820 81 VAL CA C 66.40 0.2 . 821 81 VAL CB C 31.52 0.2 . 822 81 VAL CG1 C 21.19 0.2 . 823 81 VAL CG2 C 24.00 0.2 . 824 81 VAL C C 180.44 0.2 . 825 81 VAL HA H 3.26 0.02 . 826 81 VAL HB H 1.92 0.02 . 827 81 VAL HG1 H 0.75 0.02 . 828 81 VAL HG2 H 0.34 0.02 . 829 81 VAL H H 7.78 0.02 . 830 81 VAL N N 117.08 0.2 . 831 82 GLU CA C 59.36 0.2 . 832 82 GLU CB C 29.42 0.2 . 833 82 GLU CG C 36.28 0.2 . 834 82 GLU C C 178.34 0.2 . 835 82 GLU HA H 3.86 0.02 . 836 82 GLU HB2 H 1.97 0.02 . 837 82 GLU HB3 H 2.07 0.02 . 838 82 GLU HG2 H 2.30 0.02 . 839 82 GLU HG3 H 2.16 0.02 . 840 82 GLU H H 8.15 0.02 . 841 82 GLU N N 120.11 0.2 . 842 83 GLN CA C 55.34 0.2 . 843 83 GLN CB C 28.65 0.2 . 844 83 GLN CD C 180.67 0.2 . 845 83 GLN CG C 33.89 0.2 . 846 83 GLN C C 175.05 0.2 . 847 83 GLN HA H 4.17 0.02 . 848 83 GLN HB2 H 2.20 0.02 . 849 83 GLN HB3 H 1.91 0.02 . 850 83 GLN HE21 H 6.74 0.02 . 851 83 GLN HE22 H 7.50 0.02 . 852 83 GLN HG2 H 2.47 0.02 . 853 83 GLN H H 8.11 0.02 . 854 83 GLN N N 114.03 0.2 . 855 83 GLN NE2 N 111.87 0.2 . 856 84 ASN CA C 54.18 0.2 . 857 84 ASN CB C 37.16 0.2 . 858 84 ASN CG C 178.96 0.2 . 859 84 ASN C C 175.46 0.2 . 860 84 ASN HA H 4.49 0.02 . 861 84 ASN HB2 H 3.34 0.02 . 862 84 ASN HB3 H 2.67 0.02 . 863 84 ASN HD21 H 6.87 0.02 . 864 84 ASN HD22 H 7.63 0.02 . 865 84 ASN H H 7.82 0.02 . 866 84 ASN N N 115.39 0.2 . 867 84 ASN ND2 N 112.37 0.2 . 868 85 THR CA C 60.00 0.2 . 869 85 THR CB C 67.76 0.2 . 870 85 THR CG2 C 21.41 0.2 . 871 85 THR C C 175.51 0.2 . 872 85 THR HA H 4.84 0.02 . 873 85 THR HB H 4.63 0.02 . 874 85 THR HG2 H 1.00 0.02 . 875 85 THR H H 8.90 0.02 . 876 85 THR N N 108.79 0.2 . 877 86 LEU CA C 58.62 0.2 . 878 86 LEU CB C 42.29 0.2 . 879 86 LEU CD1 C 24.87 0.2 . 880 86 LEU CD2 C 23.72 0.2 . 881 86 LEU CG C 26.46 0.2 . 882 86 LEU C C 177.65 0.2 . 883 86 LEU HA H 3.84 0.02 . 884 86 LEU HB2 H 1.59 0.02 . 885 86 LEU HB3 H 1.21 0.02 . 886 86 LEU HD1 H 0.59 0.02 . 887 86 LEU HD2 H 0.56 0.02 . 888 86 LEU HG H 1.42 0.02 . 889 86 LEU H H 7.80 0.02 . 890 86 LEU N N 121.93 0.2 . 891 87 GLN CA C 60.00 0.2 . 892 87 GLN CB C 27.61 0.2 . 893 87 GLN CD C 179.61 0.2 . 894 87 GLN CG C 34.30 0.2 . 895 87 GLN C C 177.66 0.2 . 896 87 GLN HA H 3.73 0.02 . 897 87 GLN HB2 H 1.97 0.02 . 898 87 GLN HB3 H 2.01 0.02 . 899 87 GLN HE21 H 6.70 0.02 . 900 87 GLN HE22 H 7.53 0.02 . 901 87 GLN HG2 H 2.33 0.02 . 902 87 GLN H H 8.58 0.02 . 903 87 GLN N N 115.30 0.2 . 904 87 GLN NE2 N 110.67 0.2 . 905 88 GLU CA C 59.71 0.2 . 906 88 GLU CB C 29.11 0.2 . 907 88 GLU CG C 36.92 0.2 . 908 88 GLU C C 179.98 0.2 . 909 88 GLU HA H 4.05 0.02 . 910 88 GLU HB2 H 2.14 0.02 . 911 88 GLU HB3 H 1.99 0.02 . 912 88 GLU HG2 H 2.37 0.02 . 913 88 GLU HG3 H 2.18 0.02 . 914 88 GLU H H 8.34 0.02 . 915 88 GLU N N 118.65 0.2 . 916 89 PHE CA C 61.32 0.2 . 917 89 PHE CB C 39.84 0.2 . 918 89 PHE C C 176.55 0.2 . 919 89 PHE HA H 4.12 0.02 . 920 89 PHE HB2 H 3.41 0.02 . 921 89 PHE HB3 H 2.96 0.02 . 922 89 PHE HD1 H 7.08 0.02 . 923 89 PHE HE1 H 6.70 0.02 . 924 89 PHE H H 8.64 0.02 . 925 89 PHE N N 123.02 0.2 . 926 90 LEU CA C 54.76 0.2 . 927 90 LEU CB C 41.98 0.2 . 928 90 LEU CD1 C 22.71 0.2 . 929 90 LEU CD2 C 26.48 0.2 . 930 90 LEU CG C 26.72 0.2 . 931 90 LEU C C 173.94 0.2 . 932 90 LEU HA H 4.09 0.02 . 933 90 LEU HB2 H 1.69 0.02 . 934 90 LEU HD1 H 0.97 0.02 . 935 90 LEU HD2 H 0.88 0.02 . 936 90 LEU HG H 2.20 0.02 . 937 90 LEU H H 8.11 0.02 . 938 90 LEU N N 113.37 0.2 . 939 91 LYS CA C 56.46 0.2 . 940 91 LYS CB C 28.70 0.2 . 941 91 LYS CD C 29.19 0.2 . 942 91 LYS CE C 42.85 0.2 . 943 91 LYS CG C 25.08 0.2 . 944 91 LYS C C 175.63 0.2 . 945 91 LYS HA H 3.86 0.02 . 946 91 LYS HB2 H 1.92 0.02 . 947 91 LYS HB3 H 1.77 0.02 . 948 91 LYS HD2 H 1.38 0.02 . 949 91 LYS HE2 H 2.92 0.02 . 950 91 LYS HG2 H 1.25 0.02 . 951 91 LYS HG3 H 1.20 0.02 . 952 91 LYS H H 7.66 0.02 . 953 91 LYS N N 111.52 0.2 . 954 92 LEU CA C 54.73 0.2 . 955 92 LEU CB C 42.70 0.2 . 956 92 LEU CD1 C 25.82 0.2 . 957 92 LEU CD2 C 22.67 0.2 . 958 92 LEU C C 177.08 0.2 . 959 92 LEU HA H 4.25 0.02 . 960 92 LEU HB2 H 1.55 0.02 . 961 92 LEU HD1 H 0.89 0.02 . 962 92 LEU HD2 H 0.81 0.02 . 963 92 LEU H H 7.70 0.02 . 964 92 LEU N N 115.12 0.2 . 965 93 ALA CA C 52.12 0.2 . 966 93 ALA CB C 19.30 0.2 . 967 93 ALA C C 177.12 0.2 . 968 93 ALA HA H 4.25 0.02 . 969 93 ALA HB H 1.26 0.02 . 970 93 ALA H H 8.01 0.02 . 971 93 ALA N N 122.19 0.2 . 972 94 LEU CA C 55.24 0.2 . 973 94 LEU CB C 42.35 0.2 . 974 94 LEU CD1 C 24.95 0.2 . 975 94 LEU CD2 C 23.37 0.2 . 976 94 LEU CG C 27.00 0.2 . 977 94 LEU C C 177.26 0.2 . 978 94 LEU HA H 4.18 0.02 . 979 94 LEU HB2 H 1.53 0.02 . 980 94 LEU HB3 H 1.45 0.02 . 981 94 LEU HD1 H 0.84 0.02 . 982 94 LEU HD2 H 0.78 0.02 . 983 94 LEU HG H 1.54 0.02 . 984 94 LEU H H 8.14 0.02 . 985 94 LEU N N 120.72 0.2 . 988 95 GLU CG C 36.14 0.2 . 990 95 GLU HA H 4.14 0.02 . 991 95 GLU HB2 H 1.83 0.02 . 992 95 GLU HG2 H 2.12 0.02 . 993 95 GLU HG3 H 2.07 0.02 . 994 95 GLU H H 8.36 0.02 . stop_ save_