data_4431 #Corrected using PDB structure: 1CKV_ # #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 # 12 I HA 4.06 3.04 # 20 F HA 4.40 3.68 # 52 I HA 3.77 2.69 # 68 V HA 4.44 3.22 # 84 K HA 5.27 4.32 # 85 I HA 4.27 5.06 # 90 D HA 4.61 5.73 # 93 S HA 4.53 3.66 # 98 R HA 4.53 3.73 #130 M HA 4.31 2.94 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 9 D CA 48.97 55.65 # 10 A CA 48.67 53.87 # 12 I CA 57.47 63.64 # 16 K CA 51.77 57.87 # 24 F CA 53.07 59.09 # 27 D CA 49.27 56.64 # 28 E CA 52.37 59.00 # 33 H CA 48.97 55.30 # 34 E CA 51.77 57.37 # 36 D CA 48.97 54.54 # 37 T CA 58.37 63.52 # 38 V CA 54.27 62.41 # 39 V CA 55.87 60.95 # 48 I CA 58.07 64.50 # 49 N CA 51.77 57.64 # 52 I CA 54.67 63.09 # 53 E CA 54.27 60.29 # 55 I CA 58.67 64.29 # 58 T CA 55.17 64.66 # 65 N CA 46.77 52.45 # 67 T CA 57.77 63.22 # 69 N CA 48.37 53.48 # 71 E CA 49.97 55.04 # 74 A CA 48.97 55.63 # 75 G CA 40.87 46.89 # 76 Y CA 52.07 57.21 # 77 W CA 50.87 55.96 # 80 K CA 49.27 54.58 # 86 E CA 49.97 55.07 # 97 G CA 40.57 45.61 # 98 R CA 49.27 56.57 #102 V CA 56.77 64.04 #104 D CA 42.97 58.08 #110 S CA 54.97 60.65 #114 G CA 38.67 43.81 #117 Y CA 48.37 55.56 #118 T CA 55.27 60.36 #128 E CA 51.47 57.42 #132 L CA 50.57 56.69 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 8 Y CB 33.83 39.80 # 16 K CB 25.33 34.03 # 19 D CB 36.03 43.40 # 23 Q CB 24.13 31.11 # 25 F CB 34.43 41.69 # 30 Q CB 24.13 30.94 # 32 V CB 27.53 33.24 # 36 D CB 36.03 41.22 # 41 V CB 26.63 34.69 # 45 S CB 60.43 65.80 # 49 N CB 31.63 38.45 # 58 T CB 62.93 68.59 # 64 V CB 27.53 34.13 # 71 E CB 28.53 33.59 # 72 D CB 35.63 41.89 # 74 A CB 12.23 18.22 # 89 C CB 24.73 31.75 # 90 D CB 33.83 39.74 # 94 E CB 24.13 29.40 # 95 L CB 37.23 42.53 #102 V CB 26.53 33.01 #103 Y CB 31.63 38.89 #107 V CB 26.63 31.95 #109 V CB 25.63 34.44 #119 L CB 39.13 44.55 #121 N CB 34.13 39.43 #139 Y CB 33.73 40.15 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 20 F N 119.68 109.60 # 64 V N 119.78 131.28 # 90 D N 123.38 135.00 #100 F N 131.08 120.79 #122 K N 117.58 128.58 #124 T N 124.38 112.05 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 86 E H 7.05 9.64 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.02 3.17 2.43 N/A -0.02 -0.00 # #bmr4431.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4431.str file): #HA CA CB CO N HN #N/A +2.80 +2.80 N/A -0.02 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-1.27 +/-1.23 N/A +/-0.46 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.637 0.884 0.985 N/A 0.590 0.429 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.194 1.418 1.738 N/A 2.597 0.425 # #*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 ; Structure of the Soluble Methane Monooxygenase Regulatory Protein B ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Walters K. J. . 2 Gassner G. T. . 3 Lippard S. J. . 4 Wagner G. . . stop_ _BMRB_accession_number 4431 _BMRB_flat_file_name bmr4431.str _Entry_type new _Submission_date 1999-10-04 _Accession_date 1999-10-05 _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' 640 '13C chemical shifts' 241 '15N chemical shifts' 151 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-01-09 update BMRB 'corrected chemical shift referencing annotation for 13C' 2000-05-11 update author 'Chemical shift for residue 89 CA removed.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Walters, K. J., Gassner, G. T., Lippard, S. J., and Wagner, G., "Structure of the soluble methane monooxygenase regulatory protein B," Proc Natl Acad Sci U S A. 1999 96(14):7877-82. ; _Citation_title ; Structure of the soluble methane monooxygenase regulatory protein B ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99324156 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Walters K. J. . 2 Gassner G. T. . 3 Lippard S. J. . 4 Wagner G. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_name_full 'Proceedings of the National Academy of Sciences, U.S.A.' _Journal_volume 96 _Page_first 7877 _Page_last 7882 _Year 1999 loop_ _Keyword "hydroxylase regulatory protein" stop_ save_ ################################## # Molecular system description # ################################## save_system_MMOB _Saveframe_category molecular_system _Mol_system_name "methane monooxygenase regulatory protein B" _Abbreviation_common MMOB _Enzyme_commission_number n/a loop_ _Mol_system_component_name _Mol_label MMOB $MMOB stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function "regulatory protein" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1CKV ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_MMOB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'methane monooxygenase regulatory protein B' _Name_variant none _Abbreviation_common MMOB _Mol_thiol_state 'not reported' ############################## # Polymer residue sequence # ############################## _Residue_count 141 _Mol_residue_sequence ; MSVNSNAYDAGIMGLKGKDF ADQFFADENQVVHESDTVVL VLKKSDEINTFIEEILLTDY KKNVNPTVNVEDRAGYWWIK ANGKIEVDCDEISELLGRQF NVYDFLVDVSSTIGRAYTLG NKFTITSELMGLDRKLEDYH A ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 VAL 4 ASN 5 SER 6 ASN 7 ALA 8 TYR 9 ASP 10 ALA 11 GLY 12 ILE 13 MET 14 GLY 15 LEU 16 LYS 17 GLY 18 LYS 19 ASP 20 PHE 21 ALA 22 ASP 23 GLN 24 PHE 25 PHE 26 ALA 27 ASP 28 GLU 29 ASN 30 GLN 31 VAL 32 VAL 33 HIS 34 GLU 35 SER 36 ASP 37 THR 38 VAL 39 VAL 40 LEU 41 VAL 42 LEU 43 LYS 44 LYS 45 SER 46 ASP 47 GLU 48 ILE 49 ASN 50 THR 51 PHE 52 ILE 53 GLU 54 GLU 55 ILE 56 LEU 57 LEU 58 THR 59 ASP 60 TYR 61 LYS 62 LYS 63 ASN 64 VAL 65 ASN 66 PRO 67 THR 68 VAL 69 ASN 70 VAL 71 GLU 72 ASP 73 ARG 74 ALA 75 GLY 76 TYR 77 TRP 78 TRP 79 ILE 80 LYS 81 ALA 82 ASN 83 GLY 84 LYS 85 ILE 86 GLU 87 VAL 88 ASP 89 CYS 90 ASP 91 GLU 92 ILE 93 SER 94 GLU 95 LEU 96 LEU 97 GLY 98 ARG 99 GLN 100 PHE 101 ASN 102 VAL 103 TYR 104 ASP 105 PHE 106 LEU 107 VAL 108 ASP 109 VAL 110 SER 111 SER 112 THR 113 ILE 114 GLY 115 ARG 116 ALA 117 TYR 118 THR 119 LEU 120 GLY 121 ASN 122 LYS 123 PHE 124 THR 125 ILE 126 THR 127 SER 128 GLU 129 LEU 130 MET 131 GLY 132 LEU 133 ASP 134 ARG 135 LYS 136 LEU 137 GLU 138 ASP 139 TYR 140 HIS 141 ALA stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1CKV "Structure Of The Soluble MethaneMonooxygenase Regulatory Protein B" 100.00 141 100 100 7e-77 GenBank AAF04158.2 "soluble methane monooxygenase regulatoryprotein B [Methylococcus capsulatus]" 100.00 141 100 100 7e-77 PIR JL0103 "hypothetical 15.5K protein (mmoY-mmoZintergenic) - Methylococcus capsulatus" 100.00 141 99 99 2e-76 SWISS-PROT P18797 "MMOB_METCA Methane monooxygenase regulatoryprotein B" 100.00 141 99 99 2e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MMOB "Methylococcus capsulatus" 414 Eubacteria . Methylococcus capsulatus 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 $MMOB '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 _Isotopic_labeling $MMOB 1 mM '[U-13C 100%; U-15N 100%]' phosphate 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 400 save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; HNCO HN(CA)CO HNCA HN(CO)CA HNHA HCCH-TOCSY HC(CO)NH H(CCO)NH HNHB HNHA NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 298 0.1 K 'ionic strength' 0.05 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details ; The reference is to TMS and 2.81 ppm should be added to all carbon values when compared with TSP. ; 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 TSP H 1 'methyl protons' ppm 0.00 internal direct cylindrical internal parallel_to_Bo . TMS C 13 'methyl protons' ppm 0.00 internal direct cylindrical internal parallel_to_Bo . TSP N 15 'methyl protons' ppm 0.00 internal direct cylindrical internal parallel_to_Bo . 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_assigned_chemical_shifts_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 MMOB 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 4 ASN HB2 H 2.76 . 2 2 4 ASN HB3 H 2.65 . 2 3 5 SER N N 116.48 . 1 4 5 SER H H 8.26 . 1 5 5 SER CA C 53.90 . 1 6 5 SER HA H 4.30 . 1 7 5 SER CB C 66.60 . 1 8 5 SER HB2 H 3.82 . 2 9 5 SER HB3 H 3.73 . 2 10 6 ASN N N 120.18 . 1 11 6 ASN H H 8.36 . 1 12 6 ASN CA C 48.60 . 1 13 6 ASN HA H 4.59 . 1 14 6 ASN CB C 34.10 . 1 15 6 ASN HB2 H 2.66 . 2 16 7 ALA N N 123.38 . 1 17 7 ALA H H 8.05 . 1 18 7 ALA CA C 48.30 . 1 19 7 ALA HA H 4.13 . 1 20 7 ALA CB C 14.10 . 1 21 7 ALA HB H 1.18 . 1 22 8 TYR N N 118.38 . 1 23 8 TYR H H 7.97 . 1 25 8 TYR HA H 4.38 . 1 27 8 TYR HB2 H 2.89 . 2 28 8 TYR HB3 H 2.82 . 2 29 8 TYR HD1 H 6.95 . 3 30 8 TYR HE1 H 7.10 . 3 31 9 ASP N N 122.18 . 1 32 9 ASP H H 7.96 . 1 33 9 ASP CA C 48.60 . 1 34 9 ASP HA H 4.44 . 1 35 9 ASP CB C 36.40 . 1 36 9 ASP HB2 H 2.58 . 2 37 9 ASP HB3 H 2.50 . 2 38 10 ALA N N 124.38 . 1 39 10 ALA H H 8.13 . 1 40 10 ALA CA C 48.30 . 1 41 10 ALA HA H 4.09 . 1 43 10 ALA HB H 1.32 . 1 44 11 GLY N N 106.68 . 1 45 11 GLY H H 8.28 . 1 46 11 GLY HA2 H 3.83 . 2 47 12 ILE N N 119.18 . 1 48 12 ILE H H 7.75 . 1 49 12 ILE CA C 57.10 . 1 50 12 ILE HA H 4.04 . 1 51 12 ILE CB C 33.60 . 1 52 12 ILE HB H 1.77 . 1 53 12 ILE HG12 H 1.32 . 2 54 12 ILE HG13 H 1.05 . 2 55 12 ILE HG2 H 0.77 . 1 56 12 ILE HD1 H 0.69 . 1 57 12 ILE CG1 C 22.60 . 4 58 12 ILE CG2 C 12.90 . 4 59 12 ILE CD1 C 8.20 . 1 60 13 MET N N 121.58 . 1 61 13 MET H H 8.21 . 1 62 13 MET CA C 50.50 . 1 63 13 MET HA H 4.34 . 1 64 13 MET HB2 H 1.95 . 2 65 13 MET HG2 H 2.48 . 2 66 13 MET HG3 H 2.40 . 2 67 13 MET HE H 1.91 . 1 68 13 MET CG C 27.60 . 1 69 13 MET CE C 12.30 . 1 70 14 GLY N N 108.48 . 1 71 14 GLY H H 8.11 . 1 72 14 GLY HA2 H 3.82 . 2 73 15 LEU N N 120.68 . 1 74 15 LEU H H 7.91 . 1 75 15 LEU CA C 50.80 . 1 76 15 LEU HA H 4.20 . 1 77 15 LEU CB C 37.60 . 1 78 15 LEU HB2 H 1.50 . 2 79 15 LEU HB3 H 1.44 . 2 80 15 LEU HD1 H 0.76 . 2 81 15 LEU CD1 C 20.10 . 2 82 16 LYS N N 120.98 . 1 83 16 LYS H H 8.20 . 1 84 16 LYS CA C 51.40 . 1 85 16 LYS HA H 4.21 . 1 86 16 LYS CB C 25.70 . 1 87 16 LYS HB2 H 1.71 . 2 88 16 LYS HB3 H 1.61 . 2 89 16 LYS HG2 H 1.29 . 2 90 16 LYS HD2 H 1.49 . 2 91 16 LYS HE2 H 3.02 . 2 92 17 GLY N N 109.38 . 1 93 17 GLY H H 8.29 . 1 94 17 GLY HA2 H 3.82 . 2 95 18 LYS N N 120.48 . 1 96 18 LYS H H 8.13 . 1 97 18 LYS CA C 51.70 . 1 98 18 LYS HA H 4.16 . 1 100 18 LYS HB2 H 1.65 . 2 101 18 LYS HG2 H 1.28 . 2 102 18 LYS HD2 H 1.53 . 2 103 18 LYS HE2 H 2.85 . 2 104 18 LYS CG C 20.10 . 1 105 18 LYS CD C 24.20 . 1 106 18 LYS CE C 37.00 . 1 107 19 ASP N N 119.88 . 1 108 19 ASP H H 8.25 . 1 109 19 ASP CA C 49.20 . 1 110 19 ASP HA H 4.43 . 1 112 19 ASP HB2 H 2.57 . 2 113 19 ASP HB3 H 2.48 . 2 114 20 PHE N N 119.68 . 1 115 20 PHE H H 7.95 . 1 116 20 PHE CA C 53.30 . 1 117 20 PHE HA H 4.38 . 1 118 20 PHE HB2 H 3.03 . 2 119 20 PHE HB3 H 2.90 . 2 120 20 PHE HD1 H 7.10 . 3 121 21 ALA N N 123.38 . 1 122 21 ALA H H 8.08 . 1 123 21 ALA CA C 48.60 . 1 124 21 ALA HA H 4.08 . 1 125 21 ALA HB H 1.28 . 1 126 22 ASP N N 117.98 . 1 127 22 ASP H H 8.06 . 1 128 22 ASP CA C 50.20 . 1 129 22 ASP HA H 4.39 . 1 130 22 ASP HB2 H 2.56 . 2 131 23 GLN N N 118.78 . 1 132 23 GLN H H 7.91 . 1 133 23 GLN CA C 51.10 . 1 134 23 GLN HA H 4.06 . 1 135 23 GLN CB C 24.50 . 1 136 23 GLN HB2 H 2.02 . 2 137 23 GLN HB3 H 1.76 . 2 138 23 GLN HG2 H 2.56 . 2 139 23 GLN HG3 H 2.01 . 2 140 23 GLN HE21 H 7.30 . 2 141 23 GLN HE22 H 6.67 . 2 142 23 GLN CG C 28.90 . 1 143 23 GLN NE2 N 112.00 . 1 144 24 PHE N N 119.78 . 1 145 24 PHE H H 8.01 . 1 146 24 PHE CA C 52.70 . 1 147 24 PHE HA H 4.34 . 1 148 24 PHE HB2 H 2.79 . 2 149 24 PHE HB3 H 2.69 . 2 150 24 PHE HD1 H 7.11 . 3 151 24 PHE HD2 H 6.88 . 3 152 25 PHE N N 119.68 . 1 153 25 PHE H H 7.94 . 1 154 25 PHE CA C 52.70 . 1 155 25 PHE HA H 4.42 . 1 156 25 PHE CB C 34.80 . 1 157 25 PHE HB2 H 3.02 . 2 158 25 PHE HB3 H 2.82 . 2 159 26 ALA N N 124.38 . 1 160 26 ALA H H 7.94 . 1 162 26 ALA HA H 4.13 . 1 164 26 ALA HB H 1.25 . 1 165 27 ASP N N 118.98 . 1 166 27 ASP H H 8.07 . 1 167 27 ASP CA C 48.90 . 1 168 27 ASP HA H 4.44 . 1 169 27 ASP CB C 36.40 . 1 170 27 ASP HB2 H 2.56 . 2 171 28 GLU N N 120.88 . 1 172 28 GLU H H 8.40 . 1 173 28 GLU CA C 52.00 . 1 174 28 GLU HA H 4.10 . 1 176 28 GLU HB2 H 1.97 . 2 177 28 GLU HB3 H 1.86 . 2 178 28 GLU HG2 H 2.13 . 2 179 28 GLU CG C 31.70 . 1 180 29 ASN N N 117.48 . 1 181 29 ASN H H 8.31 . 1 182 29 ASN HA H 4.57 . 1 183 29 ASN HB2 H 2.67 . 2 184 29 ASN HD21 H 7.56 . 2 185 29 ASN HD22 H 6.80 . 2 186 29 ASN ND2 N 113.20 . 1 187 30 GLN N N 118.98 . 1 188 30 GLN H H 8.02 . 1 189 30 GLN CA C 50.50 . 1 190 30 GLN HA H 4.18 . 1 191 30 GLN CB C 24.50 . 1 192 30 GLN HB2 H 2.03 . 2 193 30 GLN HB3 H 1.90 . 2 194 30 GLN HG2 H 2.22 . 2 195 30 GLN HE21 H 7.52 . 2 196 30 GLN HE22 H 6.84 . 2 197 30 GLN NE2 N 112.40 . 1 198 31 VAL N N 120.18 . 1 199 31 VAL H H 7.89 . 1 200 31 VAL CA C 59.60 . 1 201 31 VAL HA H 3.96 . 1 202 31 VAL HG1 H 0.80 . 2 203 31 VAL HG2 H 0.71 . 2 204 32 VAL N N 123.38 . 1 205 32 VAL H H 8.04 . 1 206 32 VAL CA C 57.40 . 1 207 32 VAL HA H 3.94 . 1 209 32 VAL HB H 1.91 . 1 210 32 VAL HG1 H 0.79 . 2 211 32 VAL CG1 C 16.00 . 2 212 33 HIS N N 121.78 . 1 213 33 HIS H H 8.47 . 1 214 33 HIS CA C 48.60 . 1 215 33 HIS HA H 4.60 . 1 216 33 HIS CB C 34.20 . 1 217 33 HIS HB2 H 2.76 . 2 218 33 HIS HB3 H 2.65 . 2 219 34 GLU N N 121.98 . 1 220 34 GLU H H 8.48 . 1 221 34 GLU CA C 51.40 . 1 222 34 GLU HA H 4.26 . 1 223 34 GLU HB2 H 2.01 . 2 224 34 GLU HB3 H 1.89 . 2 225 34 GLU HG2 H 2.19 . 2 226 34 GLU CG C 31.70 . 1 227 35 SER N N 116.38 . 1 228 35 SER H H 8.47 . 1 229 35 SER CA C 53.90 . 1 230 35 SER HA H 4.33 . 1 231 35 SER HB2 H 3.87 . 2 232 35 SER HB3 H 3.82 . 2 233 36 ASP N N 120.88 . 1 234 36 ASP H H 8.46 . 1 235 36 ASP CA C 48.60 . 1 236 36 ASP HA H 4.79 . 1 238 36 ASP HB2 H 2.69 . 2 239 36 ASP HB3 H 2.64 . 2 240 37 THR N N 115.48 . 1 241 37 THR H H 7.70 . 1 243 37 THR HA H 4.75 . 1 245 37 THR HB H 3.89 . 1 246 37 THR HG2 H 1.03 . 1 247 37 THR CG2 C 17.30 . 1 248 38 VAL N N 118.58 . 1 249 38 VAL H H 8.79 . 1 250 38 VAL CA C 53.90 . 1 251 38 VAL HA H 4.63 . 1 252 38 VAL HB H 1.91 . 1 253 38 VAL HG1 H 0.67 . 2 254 38 VAL HG2 H 0.52 . 2 255 38 VAL CG1 C 18.40 . 2 256 39 VAL N N 118.68 . 1 257 39 VAL H H 8.26 . 1 258 39 VAL CA C 55.50 . 1 259 39 VAL HA H 5.05 . 1 260 39 VAL HB H 1.60 . 1 261 39 VAL HG1 H 0.74 . 2 262 39 VAL HG2 H 0.57 . 2 263 39 VAL CG1 C 17.20 . 2 264 39 VAL CG2 C 16.20 . 2 265 40 LEU N N 127.18 . 1 266 40 LEU H H 9.17 . 1 267 40 LEU HA H 4.65 . 1 268 40 LEU HB2 H 1.24 . 2 269 40 LEU HD1 H 0.90 . 2 270 40 LEU HD2 H 0.80 . 2 271 40 LEU CD1 C 20.40 . 2 272 40 LEU CD2 C 17.00 . 2 273 41 VAL N N 125.68 . 1 274 41 VAL H H 8.20 . 1 276 41 VAL HA H 4.93 . 1 278 41 VAL HB H 1.46 . 1 279 41 VAL HG1 H 0.00 . 2 280 41 VAL HG2 H -0.11 . 2 281 41 VAL CG1 C 15.70 . 2 282 42 LEU N N 125.88 . 1 283 42 LEU H H 9.17 . 1 284 42 LEU CA C 47.40 . 1 285 42 LEU HA H 5.23 . 1 286 42 LEU HB2 H 1.78 . 2 287 42 LEU HB3 H 1.55 . 2 288 42 LEU HD1 H 0.68 . 2 289 42 LEU HD2 H 0.52 . 2 290 42 LEU CD1 C 21.00 . 2 291 42 LEU CD2 C 15.30 . 2 292 43 LYS N N 123.28 . 1 293 43 LYS H H 8.83 . 1 294 43 LYS HA H 3.93 . 1 295 43 LYS HB2 H 1.71 . 2 296 43 LYS HG2 H 1.18 . 2 297 44 LYS N N 119.58 . 1 298 44 LYS H H 7.29 . 1 299 44 LYS HA H 4.06 . 1 300 44 LYS HB2 H 1.58 . 2 301 44 LYS HG2 H 0.74 . 2 302 44 LYS HG3 H 0.29 . 2 303 44 LYS HD2 H 1.24 . 2 304 45 SER N N 114.48 . 1 305 45 SER H H 7.42 . 1 306 45 SER CA C 51.70 . 1 307 45 SER HA H 4.49 . 1 309 45 SER HB2 H 4.08 . 2 310 45 SER HB3 H 3.94 . 2 311 46 ASP N N 122.08 . 1 312 46 ASP H H 9.14 . 1 313 46 ASP CA C 53.60 . 1 314 46 ASP HA H 4.27 . 1 315 46 ASP HB2 H 2.55 . 2 316 46 ASP HB3 H 2.43 . 2 317 47 GLU N N 117.78 . 1 318 47 GLU H H 9.16 . 1 319 47 GLU CA C 56.40 . 1 320 47 GLU HA H 3.55 . 1 321 47 GLU HB2 H 1.90 . 2 322 47 GLU HB3 H 1.65 . 2 323 47 GLU HG2 H 2.28 . 2 324 47 GLU HG3 H 2.20 . 2 325 48 ILE N N 118.68 . 1 326 48 ILE H H 7.38 . 1 327 48 ILE CA C 57.70 . 1 328 48 ILE HA H 3.76 . 1 329 48 ILE HB H 1.58 . 1 330 48 ILE HG12 H 1.12 . 2 331 48 ILE HG2 H 0.88 . 1 332 48 ILE HD1 H 0.77 . 1 333 48 ILE CG2 C 15.70 . 1 334 48 ILE CD1 C 6.60 . 1 335 49 ASN N N 120.18 . 1 336 49 ASN H H 9.24 . 1 337 49 ASN CA C 51.40 . 1 338 49 ASN HA H 4.23 . 1 340 49 ASN HB2 H 3.04 . 2 341 49 ASN HD21 H 7.58 . 2 342 49 ASN HD22 H 6.27 . 2 343 49 ASN ND2 N 107.80 . 1 344 50 THR N N 115.98 . 1 345 50 THR H H 7.59 . 1 346 50 THR CA C 62.40 . 1 347 50 THR HA H 3.88 . 1 348 50 THR HB H 4.07 . 1 349 50 THR HG2 H 1.01 . 1 350 51 PHE N N 121.38 . 1 351 51 PHE H H 7.60 . 1 352 51 PHE CA C 55.80 . 1 353 51 PHE HA H 3.92 . 1 354 51 PHE HB2 H 3.32 . 2 355 51 PHE HB3 H 2.92 . 2 356 51 PHE HD1 H 6.93 . 3 357 52 ILE N N 121.18 . 1 358 52 ILE H H 8.56 . 1 359 52 ILE CA C 54.30 . 1 360 52 ILE HA H 3.75 . 1 361 52 ILE HB H 1.34 . 1 362 52 ILE HG2 H -0.34 . 1 363 52 ILE HD1 H -0.04 . 1 364 52 ILE CG1 C 18.20 . 4 365 52 ILE CG2 C 11.30 . 4 366 52 ILE CD1 C 6.00 . 1 367 53 GLU N N 112.58 . 1 368 53 GLU H H 7.58 . 1 370 53 GLU HA H 3.75 . 1 371 53 GLU HB2 H 1.90 . 2 372 53 GLU HG2 H 2.29 . 2 373 53 GLU HG3 H 2.12 . 2 374 53 GLU CG C 31.70 . 1 375 54 GLU N N 110.98 . 1 376 54 GLU H H 8.22 . 1 378 54 GLU HA H 4.36 . 1 380 54 GLU HB2 H 2.11 . 2 381 54 GLU HB3 H 1.87 . 2 382 55 ILE N N 116.98 . 1 383 55 ILE H H 7.30 . 1 384 55 ILE CA C 58.30 . 1 385 55 ILE HA H 4.14 . 1 386 55 ILE CB C 37.00 . 1 387 55 ILE HB H 1.36 . 1 388 55 ILE HG12 H 0.85 . 2 389 55 ILE HG13 H 0.59 . 1 390 55 ILE HD1 H 0.59 . 1 391 55 ILE CG2 C 12.30 . 1 392 55 ILE CD1 C 7.90 . 1 393 56 LEU N N 120.88 . 1 394 56 LEU H H 7.88 . 1 395 56 LEU HA H 3.72 . 1 396 56 LEU HD1 H 0.62 . 2 397 56 LEU HD2 H 0.56 . 2 398 56 LEU CD1 C 22.50 . 2 399 56 LEU CD2 C 19.20 . 2 400 57 LEU N N 110.18 . 1 401 57 LEU H H 7.61 . 1 402 57 LEU HA H 4.09 . 1 403 57 LEU HB2 H 1.70 . 2 404 57 LEU HB3 H 1.53 . 2 405 57 LEU HG H 1.38 . 1 406 57 LEU HD1 H 0.65 . 2 407 57 LEU HD2 H -0.32 . 2 408 57 LEU CD1 C 20.70 . 2 409 58 THR N N 107.98 . 1 410 58 THR H H 6.85 . 1 412 58 THR HA H 4.30 . 1 414 58 THR HB H 4.14 . 1 415 58 THR HG2 H 1.03 . 1 416 58 THR CG2 C 17.30 . 1 417 59 ASP N N 122.58 . 1 418 59 ASP H H 8.43 . 1 419 59 ASP CA C 52.10 . 1 420 59 ASP HA H 4.33 . 1 421 59 ASP CB C 37.00 . 1 422 59 ASP HB2 H 2.69 . 2 423 60 TYR N N 120.38 . 1 424 60 TYR H H 8.23 . 1 425 60 TYR HA H 4.06 . 1 426 60 TYR HB2 H 3.44 . 2 427 60 TYR HB3 H 2.99 . 2 428 60 TYR HD1 H 7.12 . 2 429 61 LYS N N 120.68 . 1 430 61 LYS H H 7.46 . 1 431 61 LYS HA H 4.09 . 1 432 61 LYS HB2 H 1.84 . 2 433 61 LYS HG2 H 1.27 . 2 434 61 LYS HD2 H 1.64 . 2 435 62 LYS N N 113.78 . 1 436 62 LYS H H 7.34 . 1 437 62 LYS CA C 53.90 . 1 438 62 LYS HA H 3.88 . 1 440 62 LYS HB2 H 1.68 . 2 441 62 LYS HB3 H 1.58 . 2 442 62 LYS HG2 H 1.34 . 2 443 62 LYS HG3 H 1.27 . 2 444 62 LYS HD2 H 2.67 . 2 445 62 LYS CG C 24.50 . 1 447 63 ASN H H 8.20 . 1 448 63 ASN HA H 4.18 . 1 449 63 ASN HB2 H 2.69 . 2 450 63 ASN HD21 H 7.58 . 2 451 63 ASN HD22 H 6.94 . 2 452 63 ASN ND2 N 113.80 . 1 453 64 VAL N N 119.78 . 1 454 64 VAL H H 7.89 . 1 455 64 VAL HA H 3.99 . 1 456 64 VAL CB C 27.90 . 1 457 64 VAL HB H 1.92 . 1 458 64 VAL HG1 H 0.78 . 2 459 64 VAL HG2 H 0.69 . 2 460 64 VAL CG1 C 17.20 . 2 461 64 VAL CG2 C 16.00 . 2 462 65 ASN N N 112.58 . 1 463 65 ASN H H 7.67 . 1 465 65 ASN HA H 5.03 . 1 466 65 ASN HB2 H 3.01 . 2 467 65 ASN HB3 H 2.51 . 2 468 65 ASN HD21 H 7.51 . 2 469 65 ASN ND2 N 112.10 . 1 470 66 PRO HA H 5.02 . 1 471 66 PRO HG2 H 1.88 . 2 472 66 PRO HD2 H 3.76 . 2 473 66 PRO HD3 H 3.37 . 2 474 67 THR N N 107.38 . 1 475 67 THR H H 7.69 . 1 476 67 THR CA C 57.40 . 1 477 67 THR HA H 4.30 . 1 478 67 THR CB C 64.80 . 1 479 67 THR HB H 4.47 . 1 480 67 THR HG2 H 1.25 . 1 481 67 THR CG2 C 17.00 . 1 482 68 VAL N N 120.38 . 1 483 68 VAL H H 7.09 . 1 484 68 VAL HA H 4.42 . 1 485 68 VAL HB H 1.86 . 1 486 68 VAL HG1 H 1.08 . 2 487 68 VAL HG2 H 0.87 . 2 488 68 VAL CG1 C 18.20 . 2 489 68 VAL CG2 C 16.30 . 2 490 69 ASN N N 126.08 . 1 491 69 ASN H H 9.28 . 1 492 69 ASN CA C 48.00 . 1 493 69 ASN HA H 4.95 . 1 494 69 ASN CB C 38.00 . 1 495 69 ASN HB2 H 2.72 . 2 496 69 ASN HB3 H 2.59 . 2 497 69 ASN HD21 H 7.47 . 2 498 69 ASN HD22 H 6.90 . 2 499 69 ASN ND2 N 113.50 . 1 500 70 VAL N N 121.18 . 1 501 70 VAL H H 8.57 . 1 502 70 VAL CA C 55.80 . 1 503 70 VAL HA H 5.10 . 1 505 70 VAL HB H 1.88 . 1 506 70 VAL HG1 H 0.86 . 2 507 70 VAL HG2 H 0.75 . 2 508 70 VAL CG1 C 18.20 . 2 509 70 VAL CG2 C 18.13 . 2 510 71 GLU N N 126.08 . 1 511 71 GLU H H 9.31 . 1 512 71 GLU CA C 49.60 . 1 513 71 GLU HA H 4.78 . 1 514 71 GLU CB C 28.90 . 1 515 71 GLU HB2 H 2.12 . 2 516 71 GLU HB3 H 1.98 . 2 517 71 GLU HG2 H 2.27 . 2 518 71 GLU CG C 31.70 . 1 519 72 ASP N N 125.08 . 1 520 72 ASP H H 8.74 . 1 521 72 ASP CA C 48.00 . 1 522 72 ASP HA H 4.77 . 1 524 72 ASP HB2 H 2.73 . 2 525 73 ARG N N 125.38 . 1 526 73 ARG H H 8.73 . 1 527 73 ARG CA C 50.50 . 1 528 73 ARG HA H 4.48 . 1 529 73 ARG HB2 H 1.45 . 2 530 73 ARG HG2 H 1.21 . 2 531 73 ARG HD2 H 2.51 . 2 532 73 ARG HD3 H 2.37 . 2 533 73 ARG HE H 6.52 . 1 534 73 ARG CG C 21.90 . 1 535 73 ARG CD C 38.00 . 1 536 73 ARG NE N 111.40 . 1 537 74 ALA N N 126.68 . 1 538 74 ALA H H 8.78 . 1 539 74 ALA CA C 48.60 . 1 540 74 ALA HA H 3.93 . 1 541 74 ALA CB C 12.60 . 1 542 74 ALA HB H 1.44 . 1 543 75 GLY N N 106.18 . 1 544 75 GLY H H 8.83 . 1 545 75 GLY CA C 40.50 . 1 546 75 GLY HA2 H 3.88 . 2 547 75 GLY HA3 H 3.33 . 2 548 76 TYR N N 117.78 . 1 549 76 TYR H H 7.62 . 1 550 76 TYR CA C 51.70 . 1 551 76 TYR HA H 4.81 . 1 553 76 TYR HB2 H 2.63 . 2 554 76 TYR HB3 H 2.52 . 2 555 76 TYR HD1 H 6.85 . 3 556 77 TRP N N 118.48 . 1 557 77 TRP H H 9.24 . 1 558 77 TRP CA C 50.50 . 1 559 77 TRP HA H 5.44 . 1 560 77 TRP CB C 26.90 . 1 561 77 TRP HB2 H 2.98 . 2 562 77 TRP HB3 H 2.91 . 2 563 77 TRP HD1 H 6.71 . 1 564 77 TRP HE1 H 10.67 . 1 565 77 TRP HE3 H 7.32 . 1 566 77 TRP NE1 N 127.80 . 4 567 78 TRP N N 125.18 . 1 568 78 TRP H H 9.68 . 1 569 78 TRP CA C 52.10 . 1 570 78 TRP HA H 4.78 . 1 571 78 TRP HB2 H 3.10 . 2 572 78 TRP HD1 H 7.17 . 1 573 78 TRP HE1 H 10.10 . 1 574 78 TRP NE1 N 129.80 . 4 575 79 ILE N N 126.58 . 1 576 79 ILE H H 9.09 . 1 577 79 ILE CA C 55.50 . 1 578 79 ILE HA H 4.95 . 1 579 79 ILE HB H 1.65 . 1 580 79 ILE HG12 H 0.86 . 2 581 79 ILE HG2 H 0.55 . 3 582 79 ILE HD1 H 0.76 . 1 583 79 ILE CD1 C 10.40 . 1 584 80 LYS N N 125.88 . 1 585 80 LYS H H 8.81 . 1 586 80 LYS CA C 48.90 . 1 587 80 LYS HA H 5.49 . 1 589 80 LYS HB2 H 1.64 . 2 590 80 LYS HB3 H 1.59 . 2 591 80 LYS HG2 H 1.43 . 2 592 80 LYS CG C 20.40 . 1 593 81 ALA N N 121.38 . 1 594 81 ALA H H 8.41 . 1 595 81 ALA CA C 45.80 . 1 596 81 ALA HA H 4.42 . 1 597 81 ALA CB C 19.20 . 1 598 81 ALA HB H 1.06 . 1 599 82 ASN N N 116.18 . 1 600 82 ASN H H 8.89 . 1 601 82 ASN CA C 48.30 . 1 602 82 ASN HA H 5.12 . 1 604 82 ASN HB2 H 2.77 . 2 605 82 ASN HB3 H 2.56 . 2 606 82 ASN HD21 H 7.48 . 2 607 82 ASN HD22 H 6.79 . 2 608 82 ASN ND2 N 111.50 . 1 609 83 GLY N N 112.78 . 1 610 83 GLY H H 8.77 . 1 611 83 GLY CA C 42.00 . 1 612 83 GLY HA2 H 4.24 . 2 613 83 GLY HA3 H 3.45 . 2 614 84 LYS N N 120.98 . 1 615 84 LYS H H 7.83 . 1 616 84 LYS CA C 50.20 . 1 617 84 LYS HA H 5.25 . 1 618 84 LYS CB C 31.10 . 1 619 84 LYS HB2 H 1.84 . 2 620 84 LYS HB3 H 1.60 . 2 621 84 LYS HG2 H 1.08 . 2 622 84 LYS HG3 H 0.87 . 2 623 84 LYS HD2 H 1.25 . 2 624 85 ILE N N 118.48 . 1 625 85 ILE H H 8.50 . 1 627 85 ILE HA H 4.25 . 1 628 85 ILE HG12 H 1.09 . 2 629 85 ILE HG13 H 1.34 . 2 630 85 ILE HG2 H 0.84 . 1 631 85 ILE HD1 H 0.55 . 1 632 85 ILE CG1 C 22.60 . 4 633 85 ILE CG2 C 13.80 . 4 634 85 ILE CD1 C 9.70 . 1 635 86 GLU N N 123.48 . 1 636 86 GLU H H 7.05 . 1 638 86 GLU HA H 5.00 . 1 639 86 GLU CB C 32.50 . 1 640 86 GLU HB2 H 2.04 . 2 641 86 GLU HB3 H 1.80 . 2 642 86 GLU HG2 H 2.44 . 2 643 86 GLU HG3 H 2.39 . 2 644 87 VAL N N 123.78 . 1 645 87 VAL H H 9.33 . 1 646 87 VAL CA C 56.40 . 1 647 87 VAL HA H 3.58 . 1 648 87 VAL CB C 28.60 . 1 649 87 VAL HB H 1.40 . 1 650 87 VAL HG1 H 0.35 . 2 651 87 VAL HG2 H -0.63 . 2 652 87 VAL CG1 C 14.40 . 2 653 87 VAL CG2 C 14.10 . 2 654 88 ASP N N 126.58 . 1 655 88 ASP H H 9.09 . 1 656 88 ASP HA H 4.61 . 1 657 88 ASP HB2 H 3.14 . 2 658 88 ASP HB3 H 3.09 . 2 659 89 CYS N N 122.18 . 1 660 89 CYS H H 8.47 . 1 661 89 CYS HA H 4.41 . 1 663 89 CYS HB2 H 3.05 . 2 664 89 CYS HB3 H 3.00 . 2 665 90 ASP N N 123.38 . 1 666 90 ASP H H 8.61 . 1 668 90 ASP HA H 4.59 . 1 670 90 ASP HB2 H 3.04 . 2 671 90 ASP HB3 H 2.62 . 2 672 91 GLU N N 122.18 . 1 673 91 GLU H H 7.29 . 1 674 91 GLU CA C 53.60 . 1 675 91 GLU HA H 4.05 . 1 676 91 GLU HB2 H 2.17 . 2 677 91 GLU HB3 H 2.04 . 2 678 91 GLU HG2 H 2.33 . 2 679 92 ILE N N 117.68 . 1 680 92 ILE H H 7.47 . 1 681 92 ILE CA C 61.80 . 1 682 92 ILE HA H 3.33 . 1 683 92 ILE HB H 1.65 . 1 684 92 ILE HG12 H 0.78 . 2 685 92 ILE HG2 H 0.29 . 1 686 92 ILE HD1 H 0.24 . 1 687 92 ILE CG1 C 12.60 . 1 688 92 ILE CG2 C 10.10 . 1 689 92 ILE CD1 C 8.50 . 1 690 93 SER N N 114.78 . 1 691 93 SER H H 8.09 . 1 692 93 SER HA H 4.51 . 1 693 93 SER HB2 H 4.06 . 2 694 93 SER HB3 H 3.92 . 2 695 94 GLU N N 121.18 . 1 696 94 GLU H H 7.64 . 1 697 94 GLU CA C 54.30 . 1 698 94 GLU HA H 3.91 . 1 700 94 GLU HB2 H 2.03 . 2 701 94 GLU HG2 H 2.25 . 2 702 94 GLU CG C 31.10 . 1 703 95 LEU N N 119.48 . 1 704 95 LEU H H 7.45 . 1 705 95 LEU CA C 52.40 . 1 706 95 LEU HA H 4.06 . 1 707 95 LEU CB C 37.60 . 1 708 95 LEU HB2 H 1.65 . 2 709 95 LEU HB3 H 1.52 . 2 710 95 LEU HD1 H 0.78 . 2 711 95 LEU HD2 H 0.67 . 2 712 95 LEU CD1 C 14.50 . 2 713 96 LEU N N 114.88 . 1 714 96 LEU H H 8.29 . 1 715 96 LEU CA C 50.40 . 1 716 96 LEU HA H 4.05 . 1 717 96 LEU HB2 H 1.77 . 2 718 96 LEU HB3 H 1.34 . 2 719 96 LEU HD1 H 0.67 . 2 720 96 LEU HD2 H 0.41 . 2 721 96 LEU CD1 C 21.60 . 2 722 96 LEU CD2 C 17.30 . 2 723 97 GLY N N 106.68 . 1 724 97 GLY H H 8.02 . 1 726 97 GLY HA2 H 3.92 . 2 727 97 GLY HA3 H 3.73 . 2 728 98 ARG N N 114.58 . 1 729 98 ARG H H 7.64 . 1 731 98 ARG HA H 4.51 . 1 733 98 ARG HB2 H 1.84 . 2 734 98 ARG HB3 H 1.63 . 2 735 98 ARG HG2 H 1.33 . 2 736 98 ARG HG3 H 1.21 . 2 737 98 ARG HD2 H 3.05 . 2 738 98 ARG HE H 7.40 . 1 739 98 ARG CG C 21.30 . 1 740 98 ARG CD C 38.60 . 1 741 98 ARG NE N 113.90 . 1 742 99 GLN N N 117.78 . 1 743 99 GLN H H 8.27 . 1 744 99 GLN CA C 52.70 . 1 745 99 GLN HA H 3.89 . 1 746 99 GLN HB2 H 1.90 . 2 747 99 GLN HG2 H 2.23 . 2 748 99 GLN HE21 H 7.44 . 2 749 99 GLN HE22 H 6.72 . 2 750 99 GLN CG C 28.90 . 1 751 99 GLN NE2 N 112.10 . 1 752 100 PHE N N 131.08 . 1 753 100 PHE H H 8.88 . 1 754 100 PHE HA H 4.56 . 1 755 100 PHE HB2 H 2.85 . 2 756 100 PHE HB3 H 2.59 . 2 757 100 PHE HD1 H 6.98 . 3 758 101 ASN N N 124.08 . 1 759 101 ASN H H 8.85 . 1 760 101 ASN HA H 5.03 . 1 761 101 ASN HB2 H 2.72 . 2 762 101 ASN HB3 H 2.55 . 2 763 101 ASN HD21 H 7.47 . 2 764 101 ASN HD22 H 6.83 . 2 765 101 ASN ND2 N 113.20 . 1 766 102 VAL N N 118.38 . 1 767 102 VAL H H 8.18 . 1 769 102 VAL HA H 3.96 . 1 771 102 VAL HB H 1.77 . 1 772 102 VAL HG1 H 0.75 . 2 773 102 VAL HG2 H 0.69 . 2 774 103 TYR N N 118.88 . 1 775 103 TYR H H 7.46 . 1 776 103 TYR HA H 4.04 . 1 778 103 TYR HB2 H 2.86 . 2 779 103 TYR HD1 H 6.94 . 3 780 104 ASP N N 119.78 . 1 781 104 ASP H H 7.23 . 1 782 104 ASP CA C 42.60 . 1 783 104 ASP HA H 4.12 . 1 784 104 ASP HB2 H 2.09 . 2 785 104 ASP HB3 H 1.92 . 2 786 105 PHE N N 119.38 . 1 787 105 PHE H H 7.23 . 1 788 105 PHE HA H 4.01 . 1 789 105 PHE HB2 H 2.89 . 2 790 105 PHE HB3 H 2.75 . 2 791 105 PHE HD1 H 6.43 . 3 792 106 LEU N N 115.68 . 1 793 106 LEU H H 8.01 . 1 794 106 LEU HA H 3.39 . 1 795 106 LEU HB2 H 1.72 . 2 796 106 LEU HD1 H 0.71 . 2 797 106 LEU HD2 H 0.55 . 2 798 106 LEU CD1 C 18.10 . 1 799 107 VAL N N 115.98 . 1 800 107 VAL H H 6.94 . 1 801 107 VAL CA C 59.90 . 1 802 107 VAL HA H 3.60 . 1 803 107 VAL CB C 27.00 . 1 804 107 VAL HB H 1.99 . 1 805 107 VAL HG1 H 0.92 . 2 806 107 VAL HG2 H 0.82 . 2 807 107 VAL CG1 C 17.00 . 2 808 107 VAL CG2 C 16.00 . 2 809 108 ASP N N 116.78 . 1 810 108 ASP H H 7.30 . 1 812 108 ASP HA H 4.64 . 1 814 109 VAL H H 7.06 . 1 816 109 VAL HA H 3.69 . 1 818 109 VAL HB H 1.89 . 1 819 109 VAL HG1 H 0.51 . 2 820 109 VAL HG2 H 0.10 . 2 821 109 VAL CG1 C 17.60 . 2 822 109 VAL CG2 C 17.00 . 2 823 110 SER N N 123.88 . 1 824 110 SER H H 8.95 . 1 826 110 SER HA H 4.40 . 1 828 110 SER HB2 H 3.39 . 2 829 111 SER N N 111.48 . 1 830 111 SER H H 7.39 . 1 831 112 THR HA H 4.92 . 1 832 112 THR HB H 3.96 . 1 833 112 THR HG2 H 1.02 . 1 834 113 ILE N N 121.88 . 1 835 113 ILE H H 8.82 . 1 836 113 ILE HA H 4.13 . 1 837 113 ILE HB H 1.35 . 1 838 113 ILE HG12 H 0.91 . 2 839 113 ILE HG2 H 0.61 . 4 840 113 ILE HD1 H 0.74 . 1 841 113 ILE CG2 C 12.30 . 4 842 113 ILE CD1 C 11.30 . 1 843 114 GLY N N 112.08 . 1 844 114 GLY H H 8.06 . 1 845 114 GLY CA C 38.30 . 1 846 114 GLY HA2 H 4.36 . 2 847 114 GLY HA3 H 3.72 . 2 848 115 ARG N N 120.98 . 1 849 115 ARG H H 8.77 . 1 850 115 ARG HA H 4.46 . 1 851 115 ARG HB2 H 1.79 . 2 852 115 ARG HG2 H 1.53 . 2 853 115 ARG HG3 H 1.37 . 2 854 115 ARG HD2 H 3.15 . 2 855 115 ARG HD3 H 3.05 . 2 856 115 ARG HE H 7.26 . 1 857 115 ARG CG C 22.80 . 1 858 115 ARG CD C 40.60 . 1 859 115 ARG NE N 112.30 . 1 860 116 ALA N N 129.28 . 1 861 116 ALA H H 8.51 . 1 862 116 ALA HA H 5.35 . 1 863 116 ALA CB C 17.30 . 1 864 116 ALA HB H 1.17 . 1 865 117 TYR N N 117.98 . 1 866 117 TYR H H 8.64 . 1 868 117 TYR HA H 4.81 . 1 869 117 TYR HB2 H 2.95 . 2 870 117 TYR HB3 H 2.85 . 2 871 117 TYR HD1 H 6.58 . 3 872 118 THR N N 110.58 . 1 873 118 THR H H 8.39 . 1 874 118 THR CA C 54.90 . 1 875 118 THR HA H 5.10 . 1 876 118 THR CB C 66.20 . 1 877 118 THR HB H 4.05 . 1 878 118 THR HG2 H 1.11 . 1 879 118 THR CG2 C 17.80 . 1 880 119 LEU N N 124.38 . 1 881 119 LEU H H 8.21 . 1 882 119 LEU CA C 50.20 . 1 883 119 LEU HA H 4.51 . 1 885 119 LEU HB2 H 1.66 . 2 886 119 LEU HB3 H 1.46 . 2 887 119 LEU HD1 H 0.87 . 2 888 119 LEU HD2 H 0.73 . 2 889 120 GLY N N 118.08 . 1 890 120 GLY H H 9.12 . 1 891 120 GLY HA2 H 3.80 . 2 892 120 GLY HA3 H 3.66 . 2 893 121 ASN N N 126.88 . 1 894 121 ASN H H 8.96 . 1 896 121 ASN HA H 5.24 . 1 898 121 ASN HB2 H 2.92 . 2 899 121 ASN HB3 H 2.40 . 2 900 121 ASN HD21 H 7.89 . 2 901 121 ASN HD22 H 6.81 . 2 902 121 ASN ND2 N 111.20 . 1 903 122 LYS N N 117.58 . 1 904 122 LYS H H 7.79 . 1 905 122 LYS CA C 50.20 . 1 906 122 LYS HA H 5.04 . 1 907 122 LYS HB2 H 1.71 . 2 908 122 LYS HG2 H 1.12 . 2 909 123 PHE N N 127.08 . 1 910 123 PHE H H 8.76 . 1 911 123 PHE CA C 51.10 . 1 912 123 PHE HA H 4.78 . 1 913 123 PHE HB2 H 2.47 . 2 914 123 PHE HB3 H 2.39 . 2 915 123 PHE HD1 H 6.74 . 3 916 124 THR N N 124.38 . 1 917 124 THR H H 8.08 . 1 918 124 THR HA H 5.06 . 1 919 124 THR HG2 H 1.25 . 1 920 124 THR CG2 C 16.90 . 1 921 125 ILE N N 121.08 . 1 922 125 ILE H H 8.32 . 1 923 125 ILE CA C 57.70 . 1 924 125 ILE HA H 4.98 . 1 925 125 ILE HB H 1.39 . 1 926 125 ILE HG12 H 1.10 . 2 927 125 ILE HG2 H 0.68 . 1 928 125 ILE HD1 H 0.82 . 1 929 125 ILE CD1 C 12.30 . 1 930 126 THR N N 118.88 . 1 931 126 THR H H 8.93 . 1 933 126 THR HA H 5.26 . 1 935 126 THR HB H 3.94 . 1 936 126 THR HG2 H 1.27 . 1 937 126 THR CG2 C 16.00 . 1 938 127 SER N N 119.08 . 1 939 127 SER H H 8.26 . 1 940 127 SER CA C 53.00 . 1 941 127 SER HA H 4.38 . 1 942 127 SER HB2 H 3.65 . 2 943 128 GLU N N 123.68 . 1 944 128 GLU H H 8.56 . 1 946 128 GLU HA H 4.14 . 1 947 128 GLU HB2 H 2.00 . 2 948 128 GLU HB3 H 1.89 . 2 949 128 GLU HG2 H 2.21 . 2 950 128 GLU HG3 H 2.14 . 2 951 128 GLU CG C 28.90 . 1 952 129 LEU N N 122.48 . 1 953 129 LEU H H 8.32 . 1 954 129 LEU HA H 4.13 . 1 955 129 LEU HB2 H 1.52 . 2 956 129 LEU HD1 H 0.77 . 2 958 130 MET H H 8.12 . 1 959 130 MET CA C 51.00 . 1 960 130 MET HA H 4.29 . 1 961 130 MET HB2 H 1.93 . 2 962 130 MET HG2 H 2.41 . 2 963 130 MET CG C 27.90 . 1 964 131 GLY N N 108.88 . 1 965 131 GLY H H 8.29 . 1 966 131 GLY HA2 H 3.86 . 2 967 131 GLY HA3 H 3.79 . 2 968 132 LEU N N 120.98 . 1 969 132 LEU H H 7.95 . 1 971 132 LEU HA H 4.30 . 1 972 132 LEU HB2 H 1.50 . 2 973 132 LEU HD1 H 0.76 . 2 975 133 ASP HA H 4.43 . 1 977 133 ASP HB2 H 2.58 . 2 978 133 ASP HB3 H 2.51 . 2 979 134 ARG N N 120.88 . 1 980 134 ARG H H 7.97 . 1 982 134 ARG HA H 4.18 . 1 983 134 ARG HB2 H 1.72 . 2 984 134 ARG HB3 H 1.61 . 2 985 134 ARG HG2 H 1.48 . 2 986 134 ARG HD2 H 3.02 . 2 987 134 ARG HE H 7.15 . 1 988 134 ARG CG C 22.30 . 1 989 134 ARG CD C 38.30 . 1 990 134 ARG NE N 113.20 . 1 991 135 LYS N N 121.68 . 1 992 135 LYS H H 8.27 . 1 993 135 LYS HA H 4.18 . 1 994 135 LYS HB2 H 1.68 . 2 995 135 LYS HG2 H 1.31 . 2 996 135 LYS HD2 H 1.50 . 2 997 135 LYS HE2 H 3.03 . 2 998 136 LEU N N 122.88 . 1 999 136 LEU H H 8.18 . 1 1000 136 LEU HA H 4.19 . 1 1001 136 LEU HB2 H 1.69 . 2 1002 136 LEU HB3 H 1.51 . 2 1003 136 LEU HD1 H 0.74 . 2 1004 136 LEU CD1 C 18.50 . 2 1005 137 GLU N N 120.38 . 1 1006 137 GLU H H 8.32 . 1 1007 137 GLU HA H 4.13 . 1 1008 137 GLU HB2 H 1.90 . 2 1009 137 GLU HB3 H 1.81 . 2 1010 137 GLU HG2 H 2.15 . 2 1011 138 ASP N N 120.48 . 1 1012 138 ASP H H 8.12 . 1 1013 138 ASP HA H 4.47 . 1 1014 138 ASP HB2 H 2.55 . 2 1015 138 ASP HB3 H 2.45 . 2 1017 139 TYR H H 7.91 . 1 1018 139 TYR HA H 4.35 . 1 1020 139 TYR HB2 H 2.84 . 2 1021 139 TYR HD1 H 6.95 . 3 1023 140 HIS H H 7.91 . 1 1024 140 HIS HA H 4.45 . 1 1025 140 HIS HB2 H 3.10 . 2 1026 140 HIS HB3 H 3.00 . 2 1028 141 ALA H H 7.98 . 1 1030 141 ALA HA H 3.97 . 1 1032 141 ALA HB H 1.24 . 1 stop_ save_