data_6012 #Corrected using PDB structure: 1RL1A # #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 # 10 I HA 4.05 4.86 # 15 Y HA 4.17 5.05 # 19 S HA 4.62 5.66 # 43 E HA 5.12 4.42 # 67 I HA 4.65 3.79 # 76 L HA 4.87 4.09 # 77 S HA 4.28 5.37 # 98 Q HA 4.26 3.37 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 18 E CA 59.83 53.32 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 19 S N 108.12 129.06 # 42 K N 111.27 124.41 # 98 Q N 120.11 132.19 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 16 Q H 8.91 6.16 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.12 0.10 -0.62 0.41 1.05 -0.05 # #bmr6012.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6012.str file): #HA CA CB CO N HN #N/A -0.26 -0.26 +0.41 +1.05 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.16 +/-0.23 +/-0.16 +/-0.41 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.629 0.936 0.990 0.664 0.731 0.534 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.181 0.779 1.071 0.746 1.868 0.389 # #*Note: CA and CB offsets differences were greater than 0.5ppm, # Please check for possible misassignment or deuterate effects ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human Sgt1 binds to HSP90 through the CS domain and not the TPR domain ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Young-Tae . . 2 Jacob Jaison . . 3 Michowski Wojciech . . 4 Nowotny Marcin . . 5 Kuznicki Jacek . . 6 Chazin Walter J. . stop_ _BMRB_accession_number 6012 _BMRB_flat_file_name bmr6012.str _Entry_type new _Submission_date 2003-11-20 _Accession_date 2003-11-20 _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' 613 '15N chemical shifts' 115 '13C chemical shifts' 497 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Human Sgt1 binds to HSP90 through the CS domain and not the TPR domain ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 14761955 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Young-Tae . . 2 Jacob Jaison . . 3 Michowski Wojciech . . 4 Nowotny Marcin . . 5 Kuznicki Jacek . . 6 Chazin Walter J. . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume 279 _Journal_issue 16 _Page_first 16511 _Page_last 16517 _Year 2004 loop_ _Keyword "CS domain" "HSP90" "p23" "Sgt1" "TPR" stop_ save_ ################################## # Molecular system description # ################################## save_Ssystem_gt1_CS _Saveframe_category molecular_system _Mol_system_name "Sgt1 CS domain" _Abbreviation_common "Sgt1 CS" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Sgt1 CS" $Sgt1_CS stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' save_ ######################## # Monomeric polymers # ######################## save_Sgt1_CS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Sgt1 CS" _Name_variant . _Abbreviation_common "Sgt1 CS" _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GSHMTHQSKIKYDWYQTESQ VVITLMIKNVQKNDVNVEFS EKELSALVKLPSGEDYNLKL ELLHPIIPEQSTFKVLSTKI EIKLKKPEAVRWEKLEGQGD VPTPKQFVADVKNL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 THR 6 HIS 7 GLN 8 SER 9 LYS 10 ILE 11 LYS 12 TYR 13 ASP 14 TRP 15 TYR 16 GLN 17 THR 18 GLU 19 SER 20 GLN 21 VAL 22 VAL 23 ILE 24 THR 25 LEU 26 MET 27 ILE 28 LYS 29 ASN 30 VAL 31 GLN 32 LYS 33 ASN 34 ASP 35 VAL 36 ASN 37 VAL 38 GLU 39 PHE 40 SER 41 GLU 42 LYS 43 GLU 44 LEU 45 SER 46 ALA 47 LEU 48 VAL 49 LYS 50 LEU 51 PRO 52 SER 53 GLY 54 GLU 55 ASP 56 TYR 57 ASN 58 LEU 59 LYS 60 LEU 61 GLU 62 LEU 63 LEU 64 HIS 65 PRO 66 ILE 67 ILE 68 PRO 69 GLU 70 GLN 71 SER 72 THR 73 PHE 74 LYS 75 VAL 76 LEU 77 SER 78 THR 79 LYS 80 ILE 81 GLU 82 ILE 83 LYS 84 LEU 85 LYS 86 LYS 87 PRO 88 GLU 89 ALA 90 VAL 91 ARG 92 TRP 93 GLU 94 LYS 95 LEU 96 GLU 97 GLY 98 GLN 99 GLY 100 ASP 101 VAL 102 PRO 103 THR 104 PRO 105 LYS 106 GLN 107 PHE 108 VAL 109 ALA 110 ASP 111 VAL 112 LYS 113 ASN 114 LEU stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-01 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 1RL1 "A Chain A, Solution Structure Of Human Sgt1 CsDomain" 100.00 114 100 100 7e-60 EMBL CAC51433.1 "putative 40-6-3 protein [Homo sapiens]" 34.23 333 100 100 3e-57 GenBank AAD30062.1 "suppressor of G2 allele of skp1 homolog[Homo sapiens]" 34.23 333 100 100 3e-57 GenBank AAH00911.1 "Suppressor of G2 allele of SKP1 [Homosapiens]" 34.23 333 100 100 3e-57 GenBank AAP88800.1 "SGT1, suppressor of G2 allele of SKP1(S. cerevisiae) [Homo sapiens]" 34.23 333 100 100 3e-57 GenBank AAQ76039.1 "SUGT1B [Homo sapiens]" 31.23 365 100 100 3e-57 REF NP_006695.1 "suppressor of G2 allele of SKP1;suppressor of G2 allele of SKP1, S. cerevisiae, homologof [Homo sapiens]" 34.23 333 100 100 3e-57 SWISS-PROT Q9Y2Z0 "SUGT_HUMAN Suppressor of G2 allele of SKP1homolog (Sgt1) (Putative 40-6-3 protein)" 34.23 333 100 100 3e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sgt1_CS 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 $Sgt1_CS '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 $Sgt1_CS . mM 1 2 "[U-15N]" H2O 93 % . . . D2O 7 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Sgt1_CS . mM 1 2 "[U-15N; U-13C]" H2O 93 % . . . D2O 7 % . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Sgt1_CS . mM 1 2 "[U-13C]" D2O 100 % . . . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Sgt1_CS . mM 1 2 . D2O 100 % . . . stop_ save_ ############################ # Computer software used # ############################ save_nmrpipe _Saveframe_category software _Name nmrpipe loop_ _Task processing stop_ save_ save_sparky _Saveframe_category software _Name sparky loop_ _Task assignment stop_ save_ save_pipp _Saveframe_category software _Name pipp loop_ _Task "structure-assisted NOESY analysis" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 15N-1H HSQC CBCA(CO)NH HNCACB HNCA H(CCO)NH C(CO)NH HBHA(CCO)NH 3D HCCH TOCSY 3D 15N-edited NOESY 3D 13C-edited NOESY ; _Details ; 1-2 MM SGT1 CS DOMAIN U-15N, 20 MM ACETIC ACID, 5 MM DTT, 93% H2O, 7% D2O 2D 15N-1H HSQC 3D 15N-edited NOESY 1-2 MM SGT1 CS DOMAIN U-15N,U-13C, 20 MM ACETIC ACID, 5 MM DTT, 93% H2O, 7% D2O 3D HNCACB 3D CBCACO(NH) 3D HNCO 3D C(CCO)NH 3D H(CCO)NH 3D HBHA(CCO)NH 1-2 MM SGT1 CS DOMAIN U-13C, 20 MM ACETIC ACID, 5 MM DTT, 100% D2O 2D 13C-1H CT-HSQC 3D HCCH-TOCSY 3D 13C-edited NOESY 1-2 MM SGT1 CS DOMAIN, 10%-13C, 20 MM ACETIC ACID PH 4.5, 5 MM DTT, 100% D2O 2D 13C-1H CT-HSQC 1-2 MM SGT1 CS DOMAIN, 20 MM ACETIC ACID, 5 MM DTT, 100% D2O 2D 1H-TOCSY 2D DQ ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.2 n/a temperature 303 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 . . . 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 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Sgt1 CS" 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 43.09 . 1 2 1 GLY HA2 H 3.90 . 1 3 2 SER H H 8.65 . 1 4 2 SER N N 116.56 . 1 5 2 SER CA C 57.96 . 1 6 2 SER HA H 4.51 . 1 7 2 SER C C 174.46 . 1 8 2 SER CB C 63.88 . 1 9 2 SER HB2 H 3.83 . 1 10 3 HIS H H 8.74 . 1 11 3 HIS N N 121.90 . 1 12 3 HIS CA C 54.94 . 1 13 3 HIS HA H 4.86 . 1 14 3 HIS C C 174.95 . 1 15 3 HIS CB C 28.91 . 1 16 3 HIS HB3 H 3.31 . 2 17 3 HIS HB2 H 3.22 . 2 18 4 MET H H 8.61 . 1 19 4 MET N N 123.41 . 1 20 4 MET CA C 55.33 . 1 21 4 MET HA H 4.50 . 1 22 4 MET CB C 33.57 . 1 23 4 MET HB3 H 2.00 . 2 24 4 MET CG C 31.88 . 1 25 4 MET HB2 H 1.91 . 2 26 4 MET HG2 H 2.48 . 1 27 5 THR CB C 70.51 . 1 28 5 THR HB H 4.09 . 1 29 9 LYS H H 8.47 . 1 30 9 LYS N N 124.27 . 1 31 9 LYS CA C 55.80 . 1 32 9 LYS HA H 4.58 . 1 33 9 LYS C C 176.35 . 1 34 9 LYS CB C 33.02 . 1 35 9 LYS HB2 H 1.86 . 2 36 9 LYS CG C 24.75 . 1 37 9 LYS CD C 29.04 . 1 38 9 LYS CE C 39.50 . 1 39 9 LYS HB3 H 1.78 . 2 40 9 LYS HG2 H 1.53 . 1 41 9 LYS HD2 H 1.70 . 1 42 10 ILE H H 7.96 . 1 43 10 ILE N N 124.51 . 1 44 10 ILE CA C 60.16 . 1 45 10 ILE HA H 4.18 . 1 46 10 ILE C C 175.45 . 1 47 10 ILE CB C 39.08 . 1 48 10 ILE HB H 1.58 . 1 49 10 ILE CG2 C 17.42 . 1 50 10 ILE HG2 H 0.66 . 1 51 10 ILE CG1 C 27.76 . 1 52 10 ILE HG13 H 1.23 . 2 53 10 ILE CD1 C 12.64 . 1 54 10 ILE HD1 H 0.55 . 1 55 10 ILE HG12 H 0.96 . 2 56 11 LYS H H 8.67 . 1 57 11 LYS N N 129.04 . 1 58 11 LYS CA C 55.49 . 1 59 11 LYS HA H 4.56 . 1 60 11 LYS C C 175.08 . 1 61 11 LYS CB C 33.80 . 1 62 11 LYS CG C 24.69 . 1 63 11 LYS CD C 28.95 . 1 64 11 LYS CE C 42.15 . 1 65 11 LYS HB2 H 1.83 . 1 66 11 LYS HG2 H 1.46 . 1 67 11 LYS HE2 H 3.02 . 1 68 12 TYR H H 7.88 . 1 69 12 TYR N N 119.17 . 1 70 12 TYR CA C 55.18 . 1 71 12 TYR HA H 5.75 . 1 72 12 TYR C C 173.81 . 1 73 12 TYR CB C 42.16 . 1 74 12 TYR HB3 H 3.07 . 2 75 12 TYR CD1 C 133.64 . 2 76 12 TYR HD1 H 6.89 . 2 77 12 TYR CE1 C 118.27 . 2 78 12 TYR HE1 H 6.75 . 2 79 12 TYR HB2 H 2.79 . 2 80 13 ASP H H 8.81 . 1 81 13 ASP N N 121.65 . 1 82 13 ASP CA C 52.21 . 1 83 13 ASP HA H 5.21 . 1 84 13 ASP C C 174.66 . 1 85 13 ASP CB C 44.73 . 1 86 13 ASP HB3 H 2.79 . 2 87 13 ASP HB2 H 2.71 . 2 88 14 TRP H H 8.83 . 1 89 14 TRP N N 118.03 . 1 90 14 TRP CA C 55.69 . 1 91 14 TRP HA H 6.14 . 1 92 14 TRP C C 174.14 . 1 93 14 TRP CB C 32.37 . 1 94 14 TRP HB3 H 3.39 . 2 95 14 TRP CD1 C 127.01 . 1 96 14 TRP HD1 H 7.43 . 1 97 14 TRP NE1 N 130.41 . 1 98 14 TRP HE1 H 10.24 . 1 99 14 TRP CE3 C 120.49 . 1 100 14 TRP HE3 H 7.23 . 1 101 14 TRP CZ2 C 114.67 . 1 102 14 TRP HZ2 H 7.52 . 1 103 14 TRP CZ3 C 120.95 . 1 104 14 TRP HZ3 H 6.67 . 1 105 14 TRP CH2 C 123.73 . 1 106 14 TRP HH2 H 6.89 . 1 107 14 TRP HB2 H 3.20 . 2 108 15 TYR H H 9.17 . 1 109 15 TYR N N 117.85 . 1 110 15 TYR CA C 56.22 . 1 111 15 TYR HA H 4.29 . 1 112 15 TYR C C 172.55 . 1 113 15 TYR CB C 39.23 . 1 114 15 TYR HB3 H 3.16 . 2 115 15 TYR CD1 C 134.24 . 2 116 15 TYR HD1 H 6.92 . 2 117 15 TYR CE1 C 118.08 . 2 118 15 TYR HE1 H 6.63 . 2 119 15 TYR HB2 H 2.98 . 2 120 16 GLN H H 8.96 . 1 121 16 GLN N N 116.74 . 1 122 16 GLN CA C 53.13 . 1 123 16 GLN HA H 5.53 . 1 124 16 GLN C C 173.75 . 1 125 16 GLN CB C 34.10 . 1 126 16 GLN HB3 H 2.43 . 2 127 16 GLN CG C 31.99 . 1 128 16 GLN HG3 H 2.43 . 2 129 16 GLN HB2 H 1.90 . 2 130 16 GLN HG2 H 2.18 . 2 131 17 THR H H 9.19 . 1 132 17 THR N N 114.23 . 1 133 17 THR CA C 59.08 . 1 134 17 THR HA H 4.89 . 1 135 17 THR C C 175.38 . 1 136 17 THR CB C 70.91 . 1 137 17 THR HB H 4.79 . 1 138 17 THR CG2 C 21.27 . 1 139 17 THR HG2 H 1.32 . 1 140 18 GLU H H 9.07 . 1 141 18 GLU N N 120.09 . 1 142 18 GLU CA C 59.47 . 1 143 18 GLU HA H 4.18 . 1 144 18 GLU C C 176.80 . 1 145 18 GLU CB C 28.81 . 1 146 18 GLU CG C 36.13 . 1 147 18 GLU HB2 H 2.09 . 1 148 18 GLU HG3 H 2.38 . 1 149 19 SER H H 7.93 . 1 150 19 SER N N 108.12 . 1 151 19 SER CA C 57.85 . 1 152 19 SER HA H 4.74 . 1 153 19 SER C C 175.05 . 1 154 19 SER CB C 65.78 . 1 155 19 SER HB2 H 3.90 . 2 156 19 SER HB3 H 3.76 . 2 157 20 GLN H H 7.69 . 1 158 20 GLN N N 120.77 . 1 159 20 GLN CA C 54.21 . 1 160 20 GLN HA H 5.57 . 1 161 20 GLN C C 174.82 . 1 162 20 GLN CB C 33.82 . 1 163 20 GLN HB3 H 1.78 . 2 164 20 GLN CG C 33.87 . 1 165 20 GLN NE2 N 111.66 . 1 166 20 GLN HE21 H 6.77 . 2 167 20 GLN HE22 H 7.33 . 2 168 20 GLN HB2 H 1.71 . 2 169 20 GLN HG2 H 2.17 . 1 170 21 VAL H H 8.77 . 1 171 21 VAL N N 123.37 . 1 172 21 VAL CA C 62.53 . 1 173 21 VAL HA H 4.13 . 1 174 21 VAL C C 174.20 . 1 175 21 VAL CB C 33.51 . 1 176 21 VAL HB H 1.42 . 1 177 21 VAL CG1 C 21.22 . 1 178 21 VAL HG1 H 0.64 . 1 179 21 VAL CG2 C 19.77 . 1 180 21 VAL HG2 H -0.47 . 1 181 22 VAL H H 8.97 . 1 182 22 VAL N N 129.32 . 1 183 22 VAL CA C 61.07 . 1 184 22 VAL HA H 4.92 . 1 185 22 VAL C C 175.53 . 1 186 22 VAL CB C 32.14 . 1 187 22 VAL HB H 0.58 . 1 188 22 VAL CG1 C 20.24 . 1 189 22 VAL HG1 H 0.67 . 1 190 22 VAL CG2 C 20.10 . 1 191 22 VAL HG2 H 0.48 . 1 192 23 ILE H H 9.54 . 1 193 23 ILE N N 129.59 . 1 194 23 ILE CA C 59.86 . 1 195 23 ILE HA H 4.99 . 1 196 23 ILE C C 175.32 . 1 197 23 ILE CB C 41.65 . 1 198 23 ILE HB H 1.60 . 1 199 23 ILE CG2 C 17.36 . 1 200 23 ILE HG2 H 0.80 . 1 201 23 ILE CG1 C 27.88 . 1 202 23 ILE CD1 C 15.65 . 1 203 23 ILE HD1 H 0.66 . 1 204 23 ILE HG12 H 0.90 . 1 205 24 THR H H 9.28 . 1 206 24 THR N N 123.68 . 1 207 24 THR CA C 60.82 . 1 208 24 THR HA H 5.28 . 1 209 24 THR C C 174.53 . 1 210 24 THR CB C 69.90 . 1 211 24 THR HB H 4.08 . 1 212 24 THR CG2 C 22.62 . 1 213 24 THR HG2 H 1.24 . 1 214 25 LEU H H 9.38 . 1 215 25 LEU N N 126.15 . 1 216 25 LEU CA C 53.51 . 1 217 25 LEU HA H 4.82 . 1 218 25 LEU C C 177.37 . 1 219 25 LEU CB C 42.58 . 1 220 25 LEU HB3 H 1.87 . 2 221 25 LEU CG C 27.08 . 1 222 25 LEU CD1 C 24.46 . 1 223 25 LEU HD1 H 0.75 . 1 224 25 LEU CD2 C 24.25 . 1 225 25 LEU HD2 H 0.77 . 1 226 25 LEU HG H 1.65 . 1 227 25 LEU HB2 H 1.40 . 2 228 26 MET H H 8.74 . 1 229 26 MET N N 126.88 . 1 230 26 MET CA C 54.71 . 1 231 26 MET HA H 4.71 . 1 232 26 MET C C 174.71 . 1 233 26 MET CB C 28.99 . 1 234 26 MET CG C 32.07 . 1 235 26 MET HG3 H 2.64 . 2 236 26 MET HB2 H 2.12 . 1 237 26 MET HG2 H 2.56 . 2 238 27 ILE H H 7.48 . 1 239 27 ILE N N 125.41 . 1 240 27 ILE CA C 59.84 . 1 241 27 ILE HA H 4.23 . 1 242 27 ILE C C 173.57 . 1 243 27 ILE CB C 40.69 . 1 244 27 ILE HB H 1.45 . 1 245 27 ILE CG2 C 17.36 . 1 246 27 ILE HG2 H 0.72 . 1 247 27 ILE CG1 C 27.18 . 1 248 27 ILE HG13 H 1.28 . 2 249 27 ILE CD1 C 14.13 . 1 250 27 ILE HD1 H 0.58 . 1 251 27 ILE HG12 H 0.84 . 2 252 28 LYS H H 8.09 . 1 253 28 LYS N N 125.23 . 1 254 28 LYS CA C 55.43 . 1 255 28 LYS HA H 4.44 . 1 256 28 LYS C C 176.11 . 1 257 28 LYS CB C 34.67 . 1 258 28 LYS CG C 24.39 . 1 259 28 LYS CD C 29.43 . 1 260 28 LYS CE C 41.59 . 1 261 28 LYS HB2 H 1.80 . 1 262 28 LYS HG2 H 1.43 . 1 263 28 LYS HD2 H 1.70 . 1 264 28 LYS HE2 H 2.99 . 1 265 29 ASN H H 8.49 . 1 266 29 ASN N N 115.29 . 1 267 29 ASN CA C 54.29 . 1 268 29 ASN HA H 4.39 . 1 269 29 ASN C C 174.74 . 1 270 29 ASN CB C 37.05 . 1 271 29 ASN HB2 H 3.11 . 2 272 29 ASN ND2 N 112.24 . 1 273 29 ASN HD21 H 6.90 . 2 274 29 ASN HD22 H 7.62 . 2 275 29 ASN HB3 H 2.83 . 2 276 30 VAL H H 8.41 . 1 277 30 VAL N N 119.93 . 1 278 30 VAL CA C 62.13 . 1 279 30 VAL HA H 4.06 . 1 280 30 VAL C C 176.21 . 1 281 30 VAL CB C 32.01 . 1 282 30 VAL HB H 2.05 . 1 283 30 VAL CG1 C 22.25 . 1 284 30 VAL HG1 H 0.90 . 1 285 30 VAL CG2 C 22.50 . 1 286 30 VAL HG2 H 0.73 . 1 287 31 GLN H H 8.68 . 1 288 31 GLN N N 124.39 . 1 289 31 GLN CA C 54.37 . 1 290 31 GLN HA H 4.49 . 1 291 31 GLN C C 178.24 . 1 292 31 GLN CB C 29.33 . 1 293 31 GLN HB3 H 2.30 . 2 294 31 GLN CG C 33.88 . 1 295 31 GLN HG3 H 2.49 . 2 296 31 GLN NE2 N 113.05 . 1 297 31 GLN HE21 H 6.85 . 2 298 31 GLN HE22 H 7.53 . 2 299 31 GLN HB2 H 2.02 . 2 300 31 GLN HG2 H 2.44 . 2 301 32 LYS H H 8.75 . 1 302 32 LYS N N 123.46 . 1 303 32 LYS CA C 60.41 . 1 304 32 LYS HA H 3.92 . 1 305 32 LYS C C 178.04 . 1 306 32 LYS CB C 32.02 . 1 307 32 LYS HB2 H 2.01 . 2 308 32 LYS CG C 24.50 . 1 309 32 LYS CD C 29.12 . 1 310 32 LYS CE C 42.13 . 1 311 32 LYS HB3 H 1.91 . 2 312 32 LYS HG2 H 1.57 . 1 313 32 LYS HD2 H 1.80 . 1 314 32 LYS HE2 H 3.07 . 1 315 33 ASN H H 8.49 . 1 316 33 ASN N N 114.29 . 1 317 33 ASN CA C 54.13 . 1 318 33 ASN HA H 4.76 . 1 319 33 ASN C C 175.68 . 1 320 33 ASN CB C 37.26 . 1 321 33 ASN HB2 H 2.92 . 2 322 33 ASN HB3 H 2.84 . 2 323 34 ASP H H 7.98 . 1 324 34 ASP N N 120.03 . 1 325 34 ASP CA C 54.40 . 1 326 34 ASP HA H 4.85 . 1 327 34 ASP C C 174.69 . 1 328 34 ASP CB C 41.30 . 1 329 34 ASP HB3 H 3.48 . 2 330 34 ASP HB2 H 2.98 . 2 331 35 VAL H H 7.32 . 1 332 35 VAL N N 119.22 . 1 333 35 VAL CA C 60.77 . 1 334 35 VAL HA H 4.82 . 1 335 35 VAL C C 174.14 . 1 336 35 VAL CB C 34.02 . 1 337 35 VAL HB H 2.08 . 1 338 35 VAL CG1 C 21.14 . 1 339 35 VAL HG1 H 0.63 . 1 340 35 VAL CG2 C 22.69 . 1 341 35 VAL HG2 H 0.94 . 1 342 36 ASN H H 8.67 . 1 343 36 ASN N N 125.70 . 1 344 36 ASN CA C 52.20 . 1 345 36 ASN HA H 4.94 . 1 346 36 ASN C C 173.96 . 1 347 36 ASN CB C 41.73 . 1 348 36 ASN ND2 N 112.07 . 1 349 36 ASN HD21 H 6.91 . 2 350 36 ASN HD22 H 7.46 . 2 351 36 ASN HB2 H 2.65 . 1 352 37 VAL H H 7.68 . 1 353 37 VAL N N 125.67 . 1 354 37 VAL CA C 60.70 . 1 355 37 VAL HA H 4.36 . 1 356 37 VAL C C 173.67 . 1 357 37 VAL CB C 33.62 . 1 358 37 VAL HB H 0.89 . 1 359 37 VAL CG1 C 21.70 . 1 360 37 VAL HG1 H -0.10 . 1 361 37 VAL CG2 C 19.89 . 1 362 37 VAL HG2 H -0.17 . 1 363 38 GLU H H 8.68 . 1 364 38 GLU N N 126.79 . 1 365 38 GLU CA C 54.04 . 1 366 38 GLU HA H 4.48 . 1 367 38 GLU C C 175.12 . 1 368 38 GLU CB C 31.04 . 1 369 38 GLU HB3 H 1.96 . 2 370 38 GLU CG C 34.27 . 1 371 38 GLU HB2 H 1.78 . 2 372 38 GLU HG3 H 2.19 . 1 373 39 PHE H H 8.88 . 1 374 39 PHE N N 123.86 . 1 375 39 PHE CA C 56.40 . 1 376 39 PHE HA H 5.07 . 1 377 39 PHE C C 175.42 . 1 378 39 PHE CB C 41.77 . 1 379 39 PHE CD1 C 132.64 . 2 380 39 PHE HD1 H 7.19 . 2 381 39 PHE CE1 C 131.41 . 2 382 39 PHE HE1 H 7.14 . 2 383 39 PHE CZ C 129.07 . 1 384 39 PHE HZ H 6.97 . 1 385 39 PHE HB2 H 2.99 . 1 386 40 SER H H 8.70 . 1 387 40 SER N N 119.30 . 1 388 40 SER CA C 56.99 . 1 389 40 SER HA H 4.76 . 1 390 40 SER C C 172.79 . 1 391 40 SER CB C 64.85 . 1 392 40 SER HB2 H 4.07 . 1 393 41 GLU H H 8.71 . 1 394 41 GLU N N 118.99 . 1 395 41 GLU CA C 60.70 . 1 396 41 GLU HA H 4.07 . 1 397 41 GLU C C 176.31 . 1 398 41 GLU CB C 29.61 . 1 399 41 GLU HB3 H 2.25 . 2 400 41 GLU CG C 36.36 . 1 401 41 GLU HG3 H 2.62 . 2 402 41 GLU HB2 H 2.14 . 2 403 41 GLU HG2 H 2.52 . 2 404 42 LYS H H 8.13 . 1 405 42 LYS N N 111.27 . 1 406 42 LYS CA C 54.51 . 1 407 42 LYS HA H 4.71 . 1 408 42 LYS C C 176.29 . 1 409 42 LYS CB C 34.01 . 1 410 42 LYS HB2 H 2.10 . 2 411 42 LYS CG C 25.27 . 1 412 42 LYS CD C 28.70 . 1 413 42 LYS CE C 41.51 . 1 414 42 LYS HB3 H 1.54 . 2 415 42 LYS HG2 H 1.34 . 1 416 42 LYS HD2 H 1.59 . 1 417 42 LYS HE2 H 2.86 . 1 418 43 GLU H H 7.42 . 1 419 43 GLU N N 120.65 . 1 420 43 GLU CA C 54.96 . 1 421 43 GLU HA H 5.25 . 1 422 43 GLU C C 173.14 . 1 423 43 GLU CB C 33.99 . 1 424 43 GLU CG C 35.37 . 1 425 43 GLU HG3 H 2.21 . 2 426 43 GLU HB2 H 1.93 . 1 427 43 GLU HG2 H 2.11 . 2 428 44 LEU H H 8.39 . 1 429 44 LEU N N 123.00 . 1 430 44 LEU CA C 53.16 . 1 431 44 LEU HA H 5.04 . 1 432 44 LEU C C 174.85 . 1 433 44 LEU CB C 46.42 . 1 434 44 LEU HB3 H 1.67 . 2 435 44 LEU CG C 26.74 . 1 436 44 LEU CD1 C 25.32 . 1 437 44 LEU HD1 H 0.76 . 1 438 44 LEU CD2 C 27.16 . 1 439 44 LEU HD2 H 0.80 . 1 440 44 LEU HG H 1.46 . 1 441 44 LEU HB2 H 1.48 . 2 442 45 SER H H 8.26 . 1 443 45 SER N N 119.45 . 1 444 45 SER CA C 56.13 . 1 445 45 SER HA H 5.35 . 1 446 45 SER C C 172.78 . 1 447 45 SER CB C 64.90 . 1 448 45 SER HB2 H 3.68 . 2 449 45 SER HB3 H 3.62 . 2 450 46 ALA H H 9.30 . 1 451 46 ALA N N 128.36 . 1 452 46 ALA CA C 50.03 . 1 453 46 ALA HA H 5.08 . 1 454 46 ALA C C 174.72 . 1 455 46 ALA CB C 21.12 . 1 456 46 ALA HB H 0.98 . 1 457 47 LEU H H 8.79 . 1 458 47 LEU N N 127.11 . 1 459 47 LEU CA C 53.93 . 1 460 47 LEU HA H 5.16 . 1 461 47 LEU C C 175.75 . 1 462 47 LEU CB C 44.34 . 1 463 47 LEU HB3 H 1.67 . 2 464 47 LEU CG C 27.46 . 1 465 47 LEU CD1 C 23.61 . 1 466 47 LEU HD1 H 0.80 . 1 467 47 LEU CD2 C 24.93 . 1 468 47 LEU HD2 H 0.80 . 1 469 47 LEU HG H 1.43 . 1 470 47 LEU HB2 H 1.48 . 2 471 48 VAL H H 9.10 . 1 472 48 VAL N N 126.68 . 1 473 48 VAL CA C 60.44 . 1 474 48 VAL HA H 4.79 . 1 475 48 VAL C C 174.71 . 1 476 48 VAL CB C 35.07 . 1 477 48 VAL HB H 2.08 . 1 478 48 VAL CG1 C 21.73 . 1 479 48 VAL HG1 H 0.88 . 1 480 48 VAL CG2 C 19.94 . 1 481 48 VAL HG2 H 0.79 . 1 482 49 LYS H H 8.50 . 1 483 49 LYS N N 128.99 . 1 484 49 LYS CA C 55.42 . 1 485 49 LYS HA H 4.81 . 1 486 49 LYS C C 175.70 . 1 487 49 LYS CB C 32.60 . 1 488 49 LYS HB2 H 1.82 . 2 489 49 LYS CG C 24.03 . 1 490 49 LYS CD C 28.73 . 1 491 49 LYS HB3 H 1.72 . 2 492 49 LYS HG2 H 1.41 . 1 493 49 LYS HD2 H 1.69 . 1 494 49 LYS HE2 H 2.98 . 1 495 50 LEU H H 8.54 . 1 496 50 LEU N N 124.88 . 1 497 50 LEU CA C 53.06 . 1 498 50 LEU HA H 4.66 . 1 499 50 LEU CB C 41.01 . 1 500 50 LEU HB3 H 1.95 . 2 501 50 LEU CG C 27.30 . 1 502 50 LEU CD1 C 25.44 . 1 503 50 LEU HD1 H 0.89 . 1 504 50 LEU CD2 C 22.74 . 1 505 50 LEU HD2 H 0.84 . 1 506 50 LEU HG H 1.79 . 1 507 50 LEU HB2 H 1.70 . 2 508 51 PRO CA C 64.78 . 1 509 51 PRO HA H 4.47 . 1 510 51 PRO C C 177.40 . 1 511 51 PRO CB C 31.36 . 1 512 51 PRO HB3 H 2.48 . 2 513 51 PRO CG C 27.34 . 1 514 51 PRO CD C 50.44 . 1 515 51 PRO HB2 H 2.01 . 2 516 51 PRO HG2 H 2.18 . 1 517 51 PRO HD2 H 3.83 . 1 518 52 SER H H 7.40 . 1 519 52 SER N N 109.62 . 1 520 52 SER CA C 58.05 . 1 521 52 SER HA H 4.32 . 1 522 52 SER C C 176.15 . 1 523 52 SER CB C 63.15 . 1 524 52 SER HB2 H 4.16 . 2 525 52 SER HB3 H 3.88 . 2 526 53 GLY H H 8.33 . 1 527 53 GLY N N 111.56 . 1 528 53 GLY CA C 45.02 . 1 529 53 GLY HA3 H 4.45 . 2 530 53 GLY C C 174.35 . 1 531 53 GLY HA2 H 3.66 . 2 532 54 GLU H H 7.78 . 1 533 54 GLU N N 121.94 . 1 534 54 GLU CA C 55.87 . 1 535 54 GLU HA H 4.37 . 1 536 54 GLU C C 174.57 . 1 537 54 GLU CB C 31.03 . 1 538 54 GLU HB3 H 1.97 . 2 539 54 GLU CG C 36.02 . 1 540 54 GLU HB2 H 1.89 . 2 541 54 GLU HG3 H 2.26 . 1 542 55 ASP H H 8.30 . 1 543 55 ASP N N 120.50 . 1 544 55 ASP CA C 52.85 . 1 545 55 ASP HA H 5.31 . 1 546 55 ASP C C 175.37 . 1 547 55 ASP CB C 42.17 . 1 548 55 ASP HB3 H 2.59 . 2 549 55 ASP HB2 H 2.52 . 2 550 56 TYR H H 9.17 . 1 551 56 TYR N N 123.30 . 1 552 56 TYR CA C 56.89 . 1 553 56 TYR HA H 4.83 . 1 554 56 TYR C C 174.13 . 1 555 56 TYR CB C 40.82 . 1 556 56 TYR CD1 C 133.17 . 2 557 56 TYR HD1 H 6.90 . 2 558 56 TYR CE1 C 118.56 . 2 559 56 TYR HE1 H 6.71 . 2 560 56 TYR HB2 H 2.83 . 1 561 57 ASN H H 8.18 . 1 562 57 ASN N N 124.53 . 1 563 57 ASN CA C 51.40 . 1 564 57 ASN HA H 5.39 . 1 565 57 ASN C C 173.05 . 1 566 57 ASN CB C 41.90 . 1 567 57 ASN HB2 H 2.54 . 2 568 57 ASN ND2 N 111.31 . 1 569 57 ASN HD21 H 6.73 . 2 570 57 ASN HD22 H 7.16 . 2 571 57 ASN HB3 H 2.47 . 2 572 58 LEU H H 8.58 . 1 573 58 LEU N N 126.30 . 1 574 58 LEU CA C 53.74 . 1 575 58 LEU HA H 4.45 . 1 576 58 LEU C C 174.13 . 1 577 58 LEU CB C 45.04 . 1 578 58 LEU HB3 H 1.53 . 2 579 58 LEU CG C 27.24 . 1 580 58 LEU CD1 C 22.79 . 1 581 58 LEU HD1 H 0.80 . 1 582 58 LEU CD2 C 25.33 . 1 583 58 LEU HD2 H 0.46 . 1 584 58 LEU HG H 1.13 . 1 585 58 LEU HB2 H 1.36 . 2 586 59 LYS H H 8.44 . 1 587 59 LYS N N 129.39 . 1 588 59 LYS CA C 55.07 . 1 589 59 LYS HA H 5.14 . 1 590 59 LYS C C 175.28 . 1 591 59 LYS CB C 34.00 . 1 592 59 LYS HB2 H 1.71 . 2 593 59 LYS CG C 24.45 . 1 594 59 LYS HG3 H 1.29 . 2 595 59 LYS CD C 28.73 . 1 596 59 LYS CE C 41.66 . 1 597 59 LYS HB3 H 1.61 . 2 598 59 LYS HG2 H 1.20 . 2 599 59 LYS HD2 H 1.59 . 1 600 59 LYS HE2 H 2.85 . 1 601 60 LEU H H 8.81 . 1 602 60 LEU N N 125.96 . 1 603 60 LEU CA C 52.90 . 1 604 60 LEU HA H 4.77 . 1 605 60 LEU C C 175.46 . 1 606 60 LEU CB C 45.86 . 1 607 60 LEU HB3 H 1.46 . 2 608 60 LEU CG C 26.27 . 1 609 60 LEU CD1 C 25.84 . 1 610 60 LEU HD1 H 0.54 . 1 611 60 LEU CD2 C 23.69 . 1 612 60 LEU HD2 H 0.69 . 1 613 60 LEU HG H 1.25 . 1 614 60 LEU HB2 H 1.10 . 2 615 61 GLU H H 9.03 . 1 616 61 GLU N N 125.17 . 1 617 61 GLU CA C 54.10 . 1 618 61 GLU HA H 4.69 . 1 619 61 GLU C C 176.14 . 1 620 61 GLU CB C 27.40 . 1 621 61 GLU HB3 H 2.09 . 2 622 61 GLU CG C 33.36 . 1 623 61 GLU HG3 H 2.38 . 2 624 61 GLU HB2 H 2.01 . 2 625 61 GLU HG2 H 2.33 . 2 626 62 LEU H H 7.86 . 1 627 62 LEU N N 125.02 . 1 628 62 LEU CA C 54.57 . 1 629 62 LEU HA H 4.46 . 1 630 62 LEU C C 178.27 . 1 631 62 LEU CB C 42.79 . 1 632 62 LEU HB3 H 1.85 . 2 633 62 LEU CD1 C 26.86 . 1 634 62 LEU HD1 H 0.98 . 1 635 62 LEU CD2 C 22.39 . 1 636 62 LEU HD2 H 0.80 . 1 637 62 LEU HB2 H 1.57 . 2 638 63 LEU H H 7.71 . 1 639 63 LEU N N 121.34 . 1 640 63 LEU CA C 57.08 . 1 641 63 LEU HA H 3.38 . 1 642 63 LEU C C 175.74 . 1 643 63 LEU CB C 41.98 . 1 644 63 LEU HB3 H 0.76 . 2 645 63 LEU CG C 25.85 . 1 646 63 LEU CD1 C 22.92 . 1 647 63 LEU HD1 H 0.60 . 1 648 63 LEU CD2 C 26.60 . 1 649 63 LEU HD2 H 0.77 . 1 650 63 LEU HG H -0.02 . 1 651 63 LEU HB2 H 0.66 . 2 652 64 HIS H H 5.94 . 1 653 64 HIS N N 111.47 . 1 654 64 HIS CA C 50.11 . 1 655 64 HIS HA H 4.78 . 1 656 64 HIS CB C 29.80 . 1 657 64 HIS HB2 H 3.24 . 1 658 65 PRO CA C 61.96 . 1 659 65 PRO HA H 5.02 . 1 660 65 PRO C C 176.41 . 1 661 65 PRO CB C 33.04 . 1 662 65 PRO HB3 H 2.30 . 2 663 65 PRO CG C 27.80 . 1 664 65 PRO HG3 H 2.08 . 2 665 65 PRO CD C 50.27 . 1 666 65 PRO HB2 H 1.89 . 2 667 65 PRO HG2 H 1.91 . 2 668 65 PRO HD2 H 3.71 . 1 669 66 ILE H H 8.76 . 1 670 66 ILE N N 112.32 . 1 671 66 ILE CA C 58.70 . 1 672 66 ILE HA H 5.08 . 1 673 66 ILE C C 176.95 . 1 674 66 ILE CB C 42.70 . 1 675 66 ILE HB H 1.87 . 1 676 66 ILE CG2 C 20.69 . 1 677 66 ILE HG2 H 1.17 . 1 678 66 ILE CD1 C 14.83 . 1 679 66 ILE HD1 H 0.91 . 1 680 67 ILE H H 8.27 . 1 681 67 ILE N N 119.59 . 1 682 67 ILE CA C 58.37 . 1 683 67 ILE HA H 4.77 . 1 684 67 ILE CB C 37.57 . 1 685 67 ILE HB H 1.73 . 1 686 67 ILE CG2 C 17.94 . 1 687 67 ILE HG2 H 0.92 . 1 688 67 ILE HG13 H 1.34 . 2 689 67 ILE CD1 C 12.40 . 1 690 67 ILE HD1 H 0.83 . 1 691 67 ILE HG12 H 1.09 . 2 692 68 PRO CA C 66.30 . 1 693 68 PRO HA H 3.71 . 1 694 68 PRO C C 179.28 . 1 695 68 PRO CB C 32.17 . 1 696 68 PRO CG C 27.05 . 1 697 68 PRO HG3 H 2.28 . 2 698 68 PRO CD C 51.74 . 1 699 68 PRO HD3 H 4.38 . 2 700 68 PRO HB2 H 2.12 . 1 701 68 PRO HG2 H 1.63 . 2 702 68 PRO HD2 H 4.21 . 2 703 69 GLU H H 9.63 . 1 704 69 GLU N N 116.34 . 1 705 69 GLU CA C 58.95 . 1 706 69 GLU HA H 4.29 . 1 707 69 GLU C C 177.18 . 1 708 69 GLU CB C 28.08 . 1 709 69 GLU CG C 36.05 . 1 710 69 GLU HB2 H 2.15 . 1 711 69 GLU HG3 H 2.46 . 1 712 70 GLN H H 6.84 . 1 713 70 GLN N N 116.23 . 1 714 70 GLN CA C 54.64 . 1 715 70 GLN HA H 4.59 . 1 716 70 GLN C C 175.18 . 1 717 70 GLN CB C 30.17 . 1 718 70 GLN HB3 H 2.55 . 2 719 70 GLN CG C 34.09 . 1 720 70 GLN HG3 H 2.38 . 2 721 70 GLN NE2 N 112.14 . 1 722 70 GLN HE21 H 6.87 . 2 723 70 GLN HE22 H 7.70 . 2 724 70 GLN HB2 H 1.28 . 2 725 70 GLN HG2 H 2.24 . 2 726 71 SER H H 7.31 . 1 727 71 SER N N 120.29 . 1 728 71 SER CA C 59.35 . 1 729 71 SER HA H 4.69 . 1 730 71 SER C C 172.38 . 1 731 71 SER CB C 62.46 . 1 732 71 SER HB2 H 3.18 . 2 733 71 SER HB3 H 2.87 . 2 734 72 THR H H 8.81 . 1 735 72 THR N N 114.80 . 1 736 72 THR CA C 60.14 . 1 737 72 THR HA H 5.02 . 1 738 72 THR C C 173.23 . 1 739 72 THR CB C 72.32 . 1 740 72 THR HB H 4.22 . 1 741 72 THR CG2 C 20.71 . 1 742 72 THR HG2 H 1.06 . 1 743 73 PHE H H 8.57 . 1 744 73 PHE N N 116.78 . 1 745 73 PHE CA C 55.87 . 1 746 73 PHE HA H 5.83 . 1 747 73 PHE C C 173.16 . 1 748 73 PHE CB C 43.58 . 1 749 73 PHE HB3 H 3.13 . 2 750 73 PHE CD1 C 131.94 . 2 751 73 PHE HD1 H 6.99 . 2 752 73 PHE CE1 C 132.15 . 2 753 73 PHE HE1 H 7.42 . 2 754 73 PHE CZ C 131.01 . 1 755 73 PHE HZ H 7.54 . 1 756 73 PHE HB2 H 2.94 . 2 757 74 LYS H H 9.19 . 1 758 74 LYS N N 121.89 . 1 759 74 LYS CA C 54.89 . 1 760 74 LYS HA H 4.59 . 1 761 74 LYS C C 174.72 . 1 762 74 LYS CB C 36.67 . 1 763 74 LYS HB2 H 1.82 . 2 764 74 LYS CG C 24.63 . 1 765 74 LYS HG3 H 1.44 . 2 766 74 LYS CD C 29.13 . 1 767 74 LYS CE C 42.00 . 1 768 74 LYS HB3 H 1.74 . 2 769 74 LYS HG2 H 1.40 . 2 770 74 LYS HD2 H 1.75 . 1 771 74 LYS HE2 H 2.98 . 1 772 75 VAL H H 9.13 . 1 773 75 VAL N N 126.92 . 1 774 75 VAL CA C 63.15 . 1 775 75 VAL HA H 4.23 . 1 776 75 VAL C C 175.31 . 1 777 75 VAL CB C 31.65 . 1 778 75 VAL HB H 2.16 . 1 779 75 VAL CG1 C 21.57 . 1 780 75 VAL HG1 H 0.89 . 1 781 75 VAL CG2 C 21.80 . 1 782 75 VAL HG2 H 1.18 . 1 783 76 LEU H H 8.65 . 1 784 76 LEU N N 130.40 . 1 785 76 LEU CA C 53.54 . 1 786 76 LEU HA H 4.99 . 1 787 76 LEU C C 177.42 . 1 788 76 LEU CB C 43.24 . 1 789 76 LEU CG C 27.84 . 1 790 76 LEU CD1 C 25.41 . 1 791 76 LEU HD1 H 0.90 . 1 792 76 LEU CD2 C 23.85 . 1 793 76 LEU HD2 H 0.98 . 1 794 76 LEU HG H 1.65 . 1 795 76 LEU HB2 H 2.02 . 1 796 77 SER H H 8.76 . 1 797 77 SER N N 115.88 . 1 798 77 SER CA C 61.62 . 1 799 77 SER HA H 4.40 . 1 800 77 SER C C 177.16 . 1 801 77 SER CB C 62.73 . 1 802 77 SER HB2 H 4.08 . 1 803 78 THR H H 7.52 . 1 804 78 THR N N 106.41 . 1 805 78 THR CA C 60.83 . 1 806 78 THR HA H 4.48 . 1 807 78 THR C C 173.28 . 1 808 78 THR CB C 70.08 . 1 809 78 THR HB H 4.45 . 1 810 78 THR CG2 C 21.75 . 1 811 78 THR HG2 H 1.21 . 1 812 79 LYS H H 7.14 . 1 813 79 LYS N N 115.10 . 1 814 79 LYS CA C 55.36 . 1 815 79 LYS HA H 5.13 . 1 816 79 LYS C C 173.74 . 1 817 79 LYS CB C 33.57 . 1 818 79 LYS HB2 H 2.24 . 2 819 79 LYS CG C 22.72 . 1 820 79 LYS HG3 H 1.37 . 2 821 79 LYS CD C 29.60 . 1 822 79 LYS HD3 H 1.59 . 2 823 79 LYS CE C 41.81 . 1 824 79 LYS HE3 H 2.87 . 2 825 79 LYS HB3 H 1.67 . 2 826 79 LYS HG2 H 1.06 . 2 827 79 LYS HD2 H 1.51 . 2 828 79 LYS HE2 H 2.81 . 2 829 80 ILE H H 8.59 . 1 830 80 ILE N N 118.68 . 1 831 80 ILE CA C 60.47 . 1 832 80 ILE HA H 4.91 . 1 833 80 ILE C C 175.04 . 1 834 80 ILE CB C 40.98 . 1 835 80 ILE HB H 1.80 . 1 836 80 ILE CG2 C 16.44 . 1 837 80 ILE HG2 H 0.91 . 1 838 80 ILE CG1 C 28.09 . 1 839 80 ILE HG13 H 1.86 . 2 840 80 ILE CD1 C 15.44 . 1 841 80 ILE HD1 H 0.89 . 1 842 80 ILE HG12 H 1.19 . 2 843 81 GLU H H 9.05 . 1 844 81 GLU N N 128.24 . 1 845 81 GLU CA C 54.97 . 1 846 81 GLU HA H 5.23 . 1 847 81 GLU C C 175.47 . 1 848 81 GLU CB C 33.73 . 1 849 81 GLU HB3 H 1.98 . 2 850 81 GLU CG C 37.26 . 1 851 81 GLU HG3 H 2.07 . 2 852 81 GLU HB2 H 1.85 . 2 853 81 GLU HG2 H 1.95 . 2 854 82 ILE H H 9.92 . 1 855 82 ILE N N 131.05 . 1 856 82 ILE CA C 60.90 . 1 857 82 ILE HA H 4.77 . 1 858 82 ILE C C 174.17 . 1 859 82 ILE CB C 40.24 . 1 860 82 ILE HB H 1.99 . 1 861 82 ILE CG2 C 18.43 . 1 862 82 ILE HG2 H 1.14 . 1 863 82 ILE CG1 C 27.99 . 1 864 82 ILE HG13 H 1.68 . 2 865 82 ILE CD1 C 13.56 . 1 866 82 ILE HD1 H 0.66 . 1 867 82 ILE HG12 H 0.99 . 2 868 83 LYS H H 9.31 . 1 869 83 LYS N N 127.73 . 1 870 83 LYS CA C 55.47 . 1 871 83 LYS HA H 5.06 . 1 872 83 LYS C C 175.29 . 1 873 83 LYS CB C 33.54 . 1 874 83 LYS HB2 H 1.85 . 2 875 83 LYS CG C 25.67 . 1 876 83 LYS HG3 H 1.42 . 2 877 83 LYS CD C 29.23 . 1 878 83 LYS CE C 41.57 . 1 879 83 LYS HE3 H 2.82 . 2 880 83 LYS HB3 H 1.42 . 2 881 83 LYS HG2 H 1.13 . 2 882 83 LYS HD2 H 1.54 . 1 883 83 LYS HE2 H 2.72 . 2 884 84 LEU H H 9.64 . 1 885 84 LEU N N 124.45 . 1 886 84 LEU CA C 51.98 . 1 887 84 LEU HA H 4.54 . 1 888 84 LEU C C 176.83 . 1 889 84 LEU CB C 41.66 . 1 890 84 LEU HB3 H 1.80 . 2 891 84 LEU CG C 26.22 . 1 892 84 LEU CD1 C 25.99 . 1 893 84 LEU HD1 H 0.87 . 1 894 84 LEU CD2 C 24.15 . 1 895 84 LEU HD2 H 0.93 . 1 896 84 LEU HG H 1.72 . 1 897 84 LEU HB2 H 1.30 . 2 898 85 LYS H H 7.71 . 1 899 85 LYS N N 125.04 . 1 900 85 LYS CA C 54.39 . 1 901 85 LYS HA H 4.50 . 1 902 85 LYS C C 176.02 . 1 903 85 LYS CB C 32.88 . 1 904 85 LYS HB2 H 1.86 . 2 905 85 LYS CG C 23.58 . 1 906 85 LYS CD C 28.03 . 1 907 85 LYS HB3 H 1.41 . 2 908 85 LYS HG2 H 1.12 . 1 909 86 LYS H H 8.41 . 1 910 86 LYS N N 128.22 . 1 911 86 LYS CA C 55.13 . 1 912 86 LYS HA H 4.71 . 1 913 86 LYS CB C 34.20 . 1 914 86 LYS HB2 H 1.97 . 2 915 86 LYS HB3 H 2.30 . 2 916 86 LYS HG2 H 0.99 . 1 917 87 PRO CA C 63.33 . 1 918 87 PRO HA H 4.52 . 1 919 87 PRO C C 175.98 . 1 920 87 PRO CB C 31.61 . 1 921 87 PRO HB3 H 2.25 . 2 922 87 PRO CG C 27.18 . 1 923 87 PRO HG3 H 2.11 . 2 924 87 PRO CD C 51.72 . 1 925 87 PRO HD3 H 4.43 . 2 926 87 PRO HB2 H 2.08 . 2 927 87 PRO HG2 H 1.88 . 2 928 87 PRO HD2 H 4.23 . 2 929 88 GLU H H 6.94 . 1 930 88 GLU N N 114.09 . 1 931 88 GLU CA C 53.77 . 1 932 88 GLU HA H 4.57 . 1 933 88 GLU C C 175.46 . 1 934 88 GLU CB C 32.66 . 1 935 88 GLU HB3 H 2.04 . 2 936 88 GLU CG C 34.74 . 1 937 88 GLU HB2 H 1.88 . 2 938 88 GLU HG3 H 2.17 . 1 939 89 ALA H H 8.76 . 1 940 89 ALA N N 129.02 . 1 941 89 ALA CA C 52.07 . 1 942 89 ALA HA H 4.71 . 1 943 89 ALA C C 176.38 . 1 944 89 ALA CB C 16.72 . 1 945 89 ALA HB H 1.34 . 1 946 90 VAL H H 7.74 . 1 947 90 VAL N N 123.94 . 1 948 90 VAL CA C 59.69 . 1 949 90 VAL HA H 4.34 . 1 950 90 VAL C C 175.53 . 1 951 90 VAL CB C 34.64 . 1 952 90 VAL HB H 2.03 . 1 953 90 VAL CG1 C 20.16 . 1 954 90 VAL HG1 H 0.75 . 1 955 90 VAL CG2 C 20.16 . 1 956 90 VAL HG2 H 0.78 . 1 957 91 ARG H H 8.96 . 1 958 91 ARG N N 130.01 . 1 959 91 ARG CA C 56.00 . 1 960 91 ARG HA H 4.32 . 1 961 91 ARG C C 177.16 . 1 962 91 ARG CB C 29.81 . 1 963 91 ARG HB3 H 1.88 . 2 964 91 ARG CG C 27.51 . 1 965 91 ARG HG3 H 1.59 . 2 966 91 ARG CD C 42.89 . 1 967 91 ARG NE N 84.74 . 1 968 91 ARG HE H 7.32 . 1 969 91 ARG HB2 H 1.76 . 2 970 91 ARG HG2 H 1.40 . 2 971 91 ARG HD2 H 3.22 . 1 972 92 TRP H H 10.40 . 1 973 92 TRP N N 132.95 . 1 974 92 TRP CA C 57.33 . 1 975 92 TRP HA H 4.80 . 1 976 92 TRP C C 177.95 . 1 977 92 TRP CB C 28.27 . 1 978 92 TRP HB3 H 3.70 . 2 979 92 TRP CD1 C 123.39 . 1 980 92 TRP HD1 H 7.47 . 1 981 92 TRP NE1 N 128.44 . 1 982 92 TRP HE1 H 10.93 . 1 983 92 TRP CE3 C 122.38 . 1 984 92 TRP HE3 H 7.88 . 1 985 92 TRP CZ2 C 115.02 . 1 986 92 TRP HZ2 H 7.24 . 1 987 92 TRP CZ3 C 121.94 . 1 988 92 TRP HZ3 H 7.31 . 1 989 92 TRP CH2 C 126.58 . 1 990 92 TRP HH2 H 7.21 . 1 991 92 TRP HB2 H 3.32 . 2 992 93 GLU H H 9.64 . 1 993 93 GLU N N 125.62 . 1 994 93 GLU CA C 58.76 . 1 995 93 GLU HA H 4.32 . 1 996 93 GLU C C 175.84 . 1 997 93 GLU CB C 29.65 . 1 998 93 GLU HB3 H 2.24 . 2 999 93 GLU CG C 36.01 . 1 1000 93 GLU HB2 H 2.14 . 2 1001 93 GLU HG3 H 2.48 . 1 1002 94 LYS H H 7.83 . 1 1003 94 LYS N N 115.15 . 1 1004 94 LYS CA C 54.35 . 1 1005 94 LYS HA H 4.78 . 1 1006 94 LYS C C 172.99 . 1 1007 94 LYS CB C 34.73 . 1 1008 94 LYS HB2 H 2.19 . 2 1009 94 LYS CG C 23.68 . 1 1010 94 LYS HG3 H 1.51 . 2 1011 94 LYS CD C 29.60 . 1 1012 94 LYS CE C 41.86 . 1 1013 94 LYS HB3 H 1.94 . 2 1014 94 LYS HG2 H 1.37 . 2 1015 94 LYS HD2 H 1.79 . 1 1016 94 LYS HE2 H 3.07 . 1 1017 95 LEU H H 7.80 . 1 1018 95 LEU N N 119.38 . 1 1019 95 LEU CA C 56.80 . 1 1020 95 LEU HA H 3.93 . 1 1021 95 LEU C C 177.03 . 1 1022 95 LEU CB C 42.24 . 1 1023 95 LEU HB3 H 1.19 . 2 1024 95 LEU CG C 25.78 . 1 1025 95 LEU CD1 C 23.06 . 1 1026 95 LEU HD1 H 0.38 . 1 1027 95 LEU CD2 C 25.22 . 1 1028 95 LEU HD2 H 0.41 . 1 1029 95 LEU HG H 0.93 . 1 1030 95 LEU HB2 H -0.18 . 2 1031 96 GLU H H 7.63 . 1 1032 96 GLU N N 114.47 . 1 1033 96 GLU CA C 54.98 . 1 1034 96 GLU HA H 4.88 . 1 1035 96 GLU C C 177.39 . 1 1036 96 GLU CB C 32.96 . 1 1037 96 GLU HB3 H 2.17 . 2 1038 96 GLU CG C 37.38 . 1 1039 96 GLU HB2 H 1.96 . 2 1040 96 GLU HG3 H 2.14 . 1 1041 97 GLY H H 8.06 . 1 1042 97 GLY N N 107.47 . 1 1043 97 GLY CA C 44.72 . 1 1044 97 GLY HA3 H 4.03 . 2 1045 97 GLY C C 173.45 . 1 1046 97 GLY HA2 H 3.55 . 2 1047 98 GLN H H 8.20 . 1 1048 98 GLN N N 120.11 . 1 1049 98 GLN CA C 55.39 . 1 1050 98 GLN HA H 4.39 . 1 1051 98 GLN C C 176.61 . 1 1052 98 GLN CB C 29.81 . 1 1053 98 GLN HB3 H 2.13 . 2 1054 98 GLN CG C 33.60 . 1 1055 98 GLN NE2 N 112.00 . 1 1056 98 GLN HE21 H 6.82 . 2 1057 98 GLN HE22 H 7.58 . 2 1058 98 GLN HB2 H 1.98 . 2 1059 98 GLN HG2 H 2.33 . 1 1060 99 GLY HA2 H 3.89 . 1 1061 99 GLY H H 8.38 . 1 1062 99 GLY N N 111.23 . 1 1063 99 GLY CA C 45.10 . 1 1064 99 GLY C C 173.93 . 1 1065 100 ASP H H 8.28 . 1 1066 100 ASP N N 121.17 . 1 1067 100 ASP CA C 53.84 . 1 1068 100 ASP HA H 4.63 . 1 1069 100 ASP C C 176.39 . 1 1070 100 ASP CB C 40.84 . 1 1071 100 ASP HB3 H 2.74 . 2 1072 100 ASP HB2 H 2.61 . 2 1073 101 VAL H H 8.16 . 1 1074 101 VAL N N 122.55 . 1 1075 101 VAL CA C 59.73 . 1 1076 101 VAL HA H 4.41 . 1 1077 101 VAL CB C 32.32 . 1 1078 101 VAL HB H 2.10 . 1 1079 101 VAL CG1 C 20.13 . 1 1080 101 VAL HG1 H 0.95 . 1 1081 101 VAL CG2 C 20.97 . 1 1082 101 VAL HG2 H 1.00 . 1 1083 102 PRO CA C 62.88 . 1 1084 102 PRO HA H 4.45 . 1 1085 102 PRO C C 177.02 . 1 1086 102 PRO CB C 31.87 . 1 1087 102 PRO HB3 H 2.20 . 2 1088 102 PRO CG C 27.13 . 1 1089 102 PRO HG3 H 2.01 . 2 1090 102 PRO CD C 50.76 . 1 1091 102 PRO HD3 H 3.83 . 1 1092 102 PRO HB2 H 1.87 . 2 1093 102 PRO HG2 H 1.87 . 2 1094 102 PRO HD2 H 3.70 . 1 1095 103 THR H H 8.26 . 1 1096 103 THR N N 118.39 . 1 1097 103 THR CA C 59.76 . 1 1098 103 THR HA H 4.56 . 1 1099 103 THR CB C 69.49 . 1 1100 103 THR HB H 4.15 . 1 1101 103 THR CG2 C 21.13 . 1 1102 103 THR HG2 H 1.28 . 1 1103 104 PRO CA C 63.13 . 1 1104 104 PRO HA H 4.41 . 1 1105 104 PRO C C 177.29 . 1 1106 104 PRO CB C 31.96 . 1 1107 104 PRO HB3 H 2.30 . 2 1108 104 PRO CG C 27.26 . 1 1109 104 PRO CD C 50.85 . 1 1110 104 PRO HD3 H 3.87 . 2 1111 104 PRO HB2 H 1.89 . 2 1112 104 PRO HG2 H 2.02 . 1 1113 104 PRO HD2 H 3.70 . 2 1114 105 LYS H H 8.34 . 1 1115 105 LYS N N 122.54 . 1 1116 105 LYS CA C 56.22 . 1 1117 105 LYS HA H 4.24 . 1 1118 105 LYS C C 176.82 . 1 1119 105 LYS CB C 32.77 . 1 1120 105 LYS CG C 24.55 . 1 1121 105 LYS CD C 28.72 . 1 1122 105 LYS CE C 41.75 . 1 1123 105 LYS HB2 H 1.76 . 1 1124 105 LYS HG2 H 1.44 . 1 1125 105 LYS HD2 H 1.69 . 1 1126 105 LYS HE2 H 3.00 . 1 1127 106 GLN H H 8.28 . 1 1128 106 GLN N N 122.00 . 1 1129 106 GLN CA C 55.59 . 1 1130 106 GLN HA H 4.31 . 1 1131 106 GLN C C 175.74 . 1 1132 106 GLN CB C 29.48 . 1 1133 106 GLN CG C 33.52 . 1 1134 106 GLN NE2 N 112.18 . 1 1135 106 GLN HE21 H 6.88 . 2 1136 106 GLN HE22 H 7.46 . 2 1137 106 GLN HB2 H 1.96 . 1 1138 106 GLN HG2 H 2.25 . 1 1139 107 PHE H H 8.31 . 1 1140 107 PHE N N 122.95 . 1 1141 107 PHE CA C 57.52 . 1 1142 107 PHE HA H 4.67 . 1 1143 107 PHE C C 175.61 . 1 1144 107 PHE CB C 39.51 . 1 1145 107 PHE HB3 H 3.11 . 2 1146 107 PHE CD1 C 132.24 . 2 1147 107 PHE HD1 H 7.24 . 2 1148 107 PHE CE1 C 131.80 . 2 1149 107 PHE HE1 H 7.33 . 2 1150 107 PHE CZ C 130.21 . 1 1151 107 PHE HZ H 7.29 . 1 1152 107 PHE HB2 H 3.04 . 2 1153 108 VAL H H 7.98 . 1 1154 108 VAL N N 124.16 . 1 1155 108 VAL CA C 61.68 . 1 1156 108 VAL HA H 4.06 . 1 1157 108 VAL C C 175.46 . 1 1158 108 VAL CB C 32.92 . 1 1159 108 VAL HB H 1.99 . 1 1160 108 VAL CG1 C 20.95 . 1 1161 108 VAL HG1 H 0.91 . 1 1162 108 VAL CG2 C 20.35 . 1 1163 108 VAL HG2 H 0.91 . 1 1164 109 ALA H H 8.26 . 1 1165 109 ALA N N 128.83 . 1 1166 109 ALA CA C 52.12 . 1 1167 109 ALA HA H 4.26 . 1 1168 109 ALA C C 177.50 . 1 1169 109 ALA CB C 19.19 . 1 1170 109 ALA HB H 1.39 . 1 1171 110 ASP H H 8.28 . 1 1172 110 ASP N N 121.05 . 1 1173 110 ASP CA C 53.85 . 1 1174 110 ASP HA H 4.65 . 1 1175 110 ASP C C 176.47 . 1 1176 110 ASP CB C 40.91 . 1 1177 110 ASP HB2 H 2.68 . 1 1178 111 VAL H H 8.03 . 1 1179 111 VAL N N 121.52 . 1 1180 111 VAL CA C 62.18 . 1 1181 111 VAL HA H 4.12 . 1 1182 111 VAL C C 176.44 . 1 1183 111 VAL CB C 32.55 . 1 1184 111 VAL HB H 2.13 . 1 1185 111 VAL CG1 C 20.99 . 1 1186 111 VAL HG1 H 0.94 . 1 1187 111 VAL CG2 C 20.08 . 1 1188 111 VAL HG2 H 0.94 . 1 1189 112 LYS H H 8.36 . 1 1190 112 LYS N N 125.34 . 1 1191 112 LYS CA C 56.01 . 1 1192 112 LYS HA H 4.35 . 1 1193 112 LYS C C 176.42 . 1 1194 112 LYS CB C 32.82 . 1 1195 112 LYS HB2 H 1.83 . 2 1196 112 LYS CG C 24.50 . 1 1197 112 LYS CD C 28.70 . 1 1198 112 LYS CE C 41.66 . 1 1199 112 LYS HB3 H 1.78 . 2 1200 112 LYS HG2 H 1.43 . 1 1201 112 LYS HD2 H 1.69 . 1 1202 112 LYS HE2 H 3.01 . 1 1203 113 ASN H H 8.35 . 1 1204 113 ASN N N 121.08 . 1 1205 113 ASN CA C 53.04 . 1 1206 113 ASN HA H 4.76 . 1 1207 113 ASN C C 174.29 . 1 1208 113 ASN CB C 38.76 . 1 1209 113 ASN HB2 H 2.86 . 2 1210 113 ASN ND2 N 112.50 . 1 1211 113 ASN HD21 H 6.87 . 2 1212 113 ASN HD22 H 7.62 . 2 1213 113 ASN HB3 H 2.73 . 2 1214 114 LEU H H 7.80 . 1 1215 114 LEU N N 128.76 . 1 1216 114 LEU CA C 56.57 . 1 1217 114 LEU HA H 4.20 . 1 1218 114 LEU CB C 43.20 . 1 1219 114 LEU CG C 26.98 . 1 1220 114 LEU CD1 C 25.02 . 1 1221 114 LEU HD1 H 0.93 . 1 1222 114 LEU CD2 C 23.40 . 1 1223 114 LEU HD2 H 0.88 . 1 1224 114 LEU HG H 1.61 . 1 1225 114 LEU HB2 H 1.60 . 1 stop_ save_