data_7272 #Corrected using PDB structure: 2IHBB # #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 # 8 T HA 3.70 2.93 # 24 G HA 4.54 2.09 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 83 G C 175.61 168.84 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.03 0.03 -0.16 0.29 -0.11 -0.09 # #bmr7272.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr7272.str file): #HA CA CB CO N HN #N/A -0.07 -0.07 +0.29 -0.11 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.02 +/-0.15 +/-0.12 +/-0.14 +/-0.25 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.731 0.942 0.997 0.717 0.804 0.590 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.129 0.797 0.610 0.709 1.312 0.353 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Side Chains Assignments of RGS10 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fedorov Oleg . . 2 Higman Victoria . . 3 Leidert Martina . . 4 Elkins Jon . . 5 Soundararajan Meera . . 6 Doyle Declan . . 7 Schmieder Peter . . 8 Sundstrom Michael . . 9 Arrowsmith Cheryl . . 10 Weigelt Johan . . 11 Edwards Aled . . 12 Diehl Annette . . 13 Oschkinat Hartmut . . 14 Ball Linda . . stop_ _BMRB_accession_number 7272 _BMRB_flat_file_name bmr7272.str _Entry_type new _Submission_date 2006-08-22 _Accession_date 2006-08-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details "1H,15N,13C assignments of RGS10" loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 785 "13C chemical shifts" 586 "15N chemical shifts" 142 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Resonance assignment of the RGS domain of human RGS10 ; _Citation_status published _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fedorov Oleg Y. . 2 Higman Victoria A. . 3 Schmieder Peter . . 4 Leidert Martina . . 5 Diehl Annette . . 6 Soundararajan Meera . . 7 Oschkinat Hartmut . . 8 Ball Linda J. . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RGS10 _Abbreviation_common RGS10 loop_ _Mol_system_component_name _Mol_label RGS10 $RGS10 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all free" save_ ######################## # Monomeric polymers # ######################## save_RGS10 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RGS10 _Mol_thiol_state "all free" ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; SMQSLKSTAKWAASLENLLE DPEGVKRFREFLKKEFSEEN VLFWLACEDFKKMQDKTQMQ EKAKEIYMTFLSSKASSQVN VEGQSRLNEKILEEPHPLMF QKLQDQIFNLMKYDSYSRFL KSDLFLKHKRTEEEEEDL ; loop_ _Residue_seq_code _Residue_label 1 SER 2 MET 3 GLN 4 SER 5 LEU 6 LYS 7 SER 8 THR 9 ALA 10 LYS 11 TRP 12 ALA 13 ALA 14 SER 15 LEU 16 GLU 17 ASN 18 LEU 19 LEU 20 GLU 21 ASP 22 PRO 23 GLU 24 GLY 25 VAL 26 LYS 27 ARG 28 PHE 29 ARG 30 GLU 31 PHE 32 LEU 33 LYS 34 LYS 35 GLU 36 PHE 37 SER 38 GLU 39 GLU 40 ASN 41 VAL 42 LEU 43 PHE 44 TRP 45 LEU 46 ALA 47 CYS 48 GLU 49 ASP 50 PHE 51 LYS 52 LYS 53 MET 54 GLN 55 ASP 56 LYS 57 THR 58 GLN 59 MET 60 GLN 61 GLU 62 LYS 63 ALA 64 LYS 65 GLU 66 ILE 67 TYR 68 MET 69 THR 70 PHE 71 LEU 72 SER 73 SER 74 LYS 75 ALA 76 SER 77 SER 78 GLN 79 VAL 80 ASN 81 VAL 82 GLU 83 GLY 84 GLN 85 SER 86 ARG 87 LEU 88 ASN 89 GLU 90 LYS 91 ILE 92 LEU 93 GLU 94 GLU 95 PRO 96 HIS 97 PRO 98 LEU 99 MET 100 PHE 101 GLN 102 LYS 103 LEU 104 GLN 105 ASP 106 GLN 107 ILE 108 PHE 109 ASN 110 LEU 111 MET 112 LYS 113 TYR 114 ASP 115 SER 116 TYR 117 SER 118 ARG 119 PHE 120 LEU 121 LYS 122 SER 123 ASP 124 LEU 125 PHE 126 LEU 127 LYS 128 HIS 129 LYS 130 ARG 131 THR 132 GLU 133 GLU 134 GLU 135 GLU 136 GLU 137 ASP 138 LEU stop_ _Sequence_homology_query_date 2007-03-02 _Sequence_homology_query_revised_last_date 2007-03-02 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 2I59 "A Chain A, Solution Structure Of Rgs10" 100.00 138 100 100 2e-73 PDB 2DLR "A Chain A, Solution Structure Of The RgsDomain Of Human Regulator Of G-Protein Signaling 10" 92.62 149 99 99 6e-72 PDB 2IHB "B Chain B, Crystal Structure Of TheHeterodimeric Complex Of Human Rgs10 And Activated GiAlpha 3" 90.20 153 99 99 1e-69 EMBL CAG33289.1 "RGS10 [Homo sapiens]" 82.63 167 99 99 1e-72 EMBL CAI16488.1 "regulator of G-protein signalling 10[Homo sapiens]" 79.77 173 99 99 1e-72 EMBL CAI16486.1 "regulator of G-protein signalling 10[Homo sapiens]" 76.24 181 99 99 1e-72 GenBank AAC03783.1 "regulator of G protein signaling 10 [Homosapiens]" 82.63 167 99 99 1e-72 GenBank AAM12648.1 "AF493934_1 regulator of G proteinsignalling 10 [Homo sapiens]" 82.63 167 99 99 1e-72 GenBank EAW49391.1 "regulator of G-protein signalling 10,isoform CRA_c [Homo sapiens]" 82.63 167 99 99 1e-72 GenBank AAH09361.1 "Regulator of G-protein signalling 10[Homo sapiens]" 76.24 181 99 99 1e-72 GenBank EAW49389.1 "regulator of G-protein signalling 10,isoform CRA_a [Homo sapiens]" 76.24 181 99 99 1e-72 PIR S71812 "RGS10 protein - human" 79.77 173 99 99 1e-72 REF NP_002916.1 "regulator of G-protein signaling 10isoform b [Homo sapiens]" 82.63 167 99 99 1e-72 REF XP_001097555.1 "PREDICTED: similar to regulator ofG-protein signaling 10 isoform b isoform 1 [Macacamulatta]" 82.63 167 99 99 4e-72 REF NP_001005339.1 "regulator of G-protein signaling 10isoform a [Homo sapiens]" 76.24 181 99 99 1e-72 REF XP_001097657.1 "PREDICTED: similar to regulator ofG-protein signaling 10 isoform a isoform 2 [Macacamulatta]" 76.24 181 99 99 4e-72 SWISS-PROT O43665 "RGS10_HUMAN Regulator of G-protein signaling10 (RGS10)" 79.77 173 99 99 1e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RGS10 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 $RGS10 "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 $RGS10 1.0 mM "[U-13C; U-15N]" "Na phosphate buffer" 20 mM ? NaCl 50 mM ? stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600Mhz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ save_750Mhz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H15N HSQC 3D HNCO 3D CBCA(CO)NNH 3D CBCACONNH 3D HN(CA)CO 3D CCC(CO)NNH 3D H(CCO)NNH 3D HBHA(CO)NNH 3D HCCH TOCSY 3D HCCH COSY 3D 15N-NOESY-HSQC 3D 13C-HMQC-NOESY 3D 13C-NOESY-HSQC 1H13C-HMQC 2D TOCSY ; save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H15N HSQC" _Sample_label $sample_1 save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $sample_1 save_ save_3D_CBCA(CO)NNH _Saveframe_category NMR_applied_experiment _Experiment_name "3D CBCA(CO)NNH" _Sample_label $sample_1 save_ save_3D_CBCACONNH _Saveframe_category NMR_applied_experiment _Experiment_name "3D CBCACONNH" _Sample_label $sample_1 save_ save_3D_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name "3D HN(CA)CO" _Sample_label $sample_1 save_ save_3D_CCC(CO)NNH _Saveframe_category NMR_applied_experiment _Experiment_name "3D CCC(CO)NNH" _Sample_label $sample_1 save_ save_3D_H(CCO)NNH _Saveframe_category NMR_applied_experiment _Experiment_name "3D H(CCO)NNH" _Sample_label $sample_1 save_ save_3D_HBHA(CO)NNH _Saveframe_category NMR_applied_experiment _Experiment_name "3D HBHA(CO)NNH" _Sample_label $sample_1 save_ save_3D_HCCH_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH TOCSY" _Sample_label $sample_1 save_ save_3D_HCCH_COSY _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH COSY" _Sample_label $sample_1 save_ save_3D_15N-NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "3D 15N-NOESY-HSQC" _Sample_label $sample_1 save_ save_3D_13C-HMQC-NOESY _Saveframe_category NMR_applied_experiment _Experiment_name "3D 13C-HMQC-NOESY" _Sample_label $sample_1 save_ save_3D_13C-NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "3D 13C-NOESY-HSQC" _Sample_label $sample_1 save_ save_1H13C-HMQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C-HMQC _Sample_label $sample_1 save_ save_2D_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name "2D TOCSY" _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name RGS10 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 MET HA H 4.47 0.007 1 2 2 MET HB2 H 2.06 0.018 2 3 2 MET HB3 H 2.07 0.020 2 4 2 MET HG2 H 2.58 0.01 2 5 2 MET HG3 H 2.59 0.018 2 6 2 MET CA C 56.04 0.010 1 7 2 MET CB C 32.87 0.1 1 8 2 MET CG C 32.01 0.1 1 9 3 GLN H H 8.52 0.007 1 10 3 GLN HA H 4.28 0.011 1 11 3 GLN HB2 H 1.99 0.020 2 12 3 GLN HB3 H 2.06 0.002 2 13 3 GLN HG2 H 2.36 0.007 1 14 3 GLN HG3 H 2.36 0.006 1 15 3 GLN HE21 H 6.82 0.01 2 16 3 GLN HE22 H 7.53 0.016 2 17 3 GLN C C 176.46 0.016 1 18 3 GLN CA C 56.18 0.032 1 19 3 GLN CB C 29.28 0.001 1 20 3 GLN CG C 33.74 0.1 1 21 3 GLN N N 121.32 0.036 1 22 3 GLN NE2 N 111.64 0.052 1 23 4 SER H H 8.31 0.001 1 24 4 SER HA H 4.36 0.005 1 25 4 SER HB2 H 3.82 0.01 2 26 4 SER HB3 H 3.82 0.001 2 27 4 SER C C 174.97 0.005 1 28 4 SER CA C 58.44 0.019 1 29 4 SER CB C 63.11 0.001 1 30 4 SER N N 117.07 0.020 1 31 5 LEU H H 8.22 0.004 1 32 5 LEU HA H 4.29 0.013 1 33 5 LEU HB2 H 1.56 0.040 2 34 5 LEU HB3 H 1.61 0.015 2 35 5 LEU HG H 1.60 0.009 1 36 5 LEU HD1 H 0.82 0.011 2 37 5 LEU HD2 H 0.87 0.014 2 38 5 LEU C C 177.86 0.004 1 39 5 LEU CA C 55.28 0.073 1 40 5 LEU CB C 42.29 0.061 1 41 5 LEU CG C 27.03 0.036 1 42 5 LEU CD1 C 23.69 0.022 2 43 5 LEU CD2 C 25.13 0.1 2 44 5 LEU N N 124.20 0.013 1 45 6 LYS H H 8.20 0.009 1 46 6 LYS HA H 4.22 0.021 1 47 6 LYS HB2 H 1.69 0.021 2 48 6 LYS HB3 H 1.84 0.019 2 49 6 LYS HG2 H 1.39 0.009 2 50 6 LYS HG3 H 1.39 0.027 2 51 6 LYS HD2 H 1.81 0.01 1 52 6 LYS HD3 H 1.81 0.01 1 53 6 LYS HE2 H 2.96 0.01 1 54 6 LYS HE3 H 2.96 0.01 1 55 6 LYS C C 177.77 0.004 1 56 6 LYS CA C 56.30 0.059 1 57 6 LYS CB C 32.57 0.076 1 58 6 LYS CG C 25.08 0.030 1 59 6 LYS CD C 29.36 0.1 1 60 6 LYS CE C 42.25 0.1 1 61 6 LYS N N 121.24 0.033 1 62 7 SER H H 8.38 0.009 1 63 7 SER HA H 3.97 0.013 1 64 7 SER HB2 H 3.55 0.01 1 65 7 SER HB3 H 3.55 0.01 1 66 7 SER C C 175.29 0.006 1 67 7 SER CA C 60.32 0.095 1 68 7 SER CB C 62.83 0.019 1 69 7 SER N N 117.48 0.078 1 70 8 THR H H 8.20 0.003 1 71 8 THR HA H 3.73 0.033 1 72 8 THR HB H 3.04 0.011 1 73 8 THR HG2 H 0.53 0.009 1 74 8 THR C C 176.45 0.007 1 75 8 THR CA C 64.38 0.091 1 76 8 THR CB C 67.94 0.123 1 77 8 THR CG2 C 21.78 0.079 1 78 8 THR N N 112.95 0.028 1 79 9 ALA H H 7.38 0.051 1 80 9 ALA HA H 4.11 0.007 1 81 9 ALA HB H 1.37 0.004 1 82 9 ALA C C 181.01 0.001 1 83 9 ALA CA C 54.48 0.005 1 84 9 ALA CB C 18.08 0.069 1 85 9 ALA N N 123.11 0.040 1 86 10 LYS H H 7.64 0.010 1 87 10 LYS HA H 4.11 0.007 1 88 10 LYS HB2 H 1.92 0.013 2 89 10 LYS HB3 H 2.00 0.01 2 90 10 LYS HG2 H 1.42 0.005 2 91 10 LYS HG3 H 1.45 0.043 2 92 10 LYS HD2 H 1.75 0.01 2 93 10 LYS HD3 H 1.74 0.01 2 94 10 LYS HE2 H 3.01 0.01 1 95 10 LYS HE3 H 3.01 0.01 1 96 10 LYS C C 179.62 0.1 1 97 10 LYS CA C 59.11 0.014 1 98 10 LYS CB C 31.72 0.075 1 99 10 LYS CG C 25.47 0.1 1 100 10 LYS CD C 29.15 0.1 1 101 10 LYS CE C 42.14 0.1 1 102 10 LYS N N 118.64 0.090 1 103 11 TRP H H 8.27 0.021 1 104 11 TRP HA H 4.46 0.017 1 105 11 TRP HB2 H 3.04 0.008 2 106 11 TRP HB3 H 3.06 0.011 2 107 11 TRP HD1 H 6.88 0.014 1 108 11 TRP HE1 H 10.92 0.012 1 109 11 TRP HE3 H 7.60 0.001 1 110 11 TRP HZ2 H 7.27 0.014 1 111 11 TRP HZ3 H 6.97 0.028 1 112 11 TRP HH2 H 6.83 0.011 1 113 11 TRP C C 177.50 0.005 1 114 11 TRP CA C 57.27 0.049 1 115 11 TRP CB C 30.10 0.013 1 116 11 TRP CD1 C 124.75 0.007 1 117 11 TRP CE3 C 119.47 0.1 1 118 11 TRP CZ2 C 114.68 0.1 1 119 11 TRP CZ3 C 120.40 0.1 1 120 11 TRP CH2 C 124.27 0.1 1 121 11 TRP N N 118.60 0.067 1 122 11 TRP NE1 N 129.74 0.051 1 123 12 ALA H H 7.78 0.011 1 124 12 ALA HA H 4.24 0.010 1 125 12 ALA HB H 1.45 0.013 1 126 12 ALA C C 177.12 0.005 1 127 12 ALA CA C 52.03 0.088 1 128 12 ALA CB C 18.91 0.054 1 129 12 ALA N N 116.05 0.075 1 130 13 ALA H H 7.61 0.005 1 131 13 ALA HA H 4.22 0.005 1 132 13 ALA HB H 1.55 0.001 1 133 13 ALA C C 178.99 0.001 1 134 13 ALA CA C 54.23 0.025 1 135 13 ALA CB C 19.15 0.066 1 136 13 ALA N N 121.43 0.026 1 137 14 SER H H 7.12 0.004 1 138 14 SER HA H 4.48 0.01 1 139 14 SER HB3 H 4.17 0.003 1 140 14 SER C C 173.77 0.002 1 141 14 SER CA C 57.87 0.022 1 142 14 SER CB C 64.67 0.036 1 143 14 SER N N 108.40 0.031 1 144 15 LEU H H 8.77 0.004 1 145 15 LEU HA H 3.20 0.012 1 146 15 LEU HB2 H 0.85 0.009 2 147 15 LEU HB3 H 0.86 0.01 2 148 15 LEU HG H 0.72 0.009 1 149 15 LEU HD1 H -0.48 0.022 2 150 15 LEU HD2 H 0.05 0.009 2 151 15 LEU C C 178.11 0.003 1 152 15 LEU CA C 56.77 0.079 1 153 15 LEU CB C 39.03 0.049 1 154 15 LEU CG C 25.90 0.1 1 155 15 LEU CD1 C 26.26 0.1 2 156 15 LEU CD2 C 22.53 0.032 2 157 15 LEU N N 123.79 0.035 1 158 16 GLU H H 9.79 0.029 1 159 16 GLU HA H 3.65 0.005 1 160 16 GLU HB2 H 1.90 0.003 2 161 16 GLU HB3 H 1.90 0.01 2 162 16 GLU HG2 H 2.16 0.01 2 163 16 GLU HG3 H 2.47 0.01 2 164 16 GLU C C 178.97 0.002 1 165 16 GLU CA C 61.37 0.029 1 166 16 GLU CB C 28.09 0.010 1 167 16 GLU CG C 37.53 0.1 1 168 16 GLU N N 118.29 0.043 1 169 17 ASN H H 7.69 0.005 1 170 17 ASN HA H 4.27 0.015 1 171 17 ASN HB2 H 2.66 0.012 2 172 17 ASN HB3 H 3.23 0.011 2 173 17 ASN HD21 H 7.13 0.004 2 174 17 ASN HD22 H 7.48 0.005 2 175 17 ASN C C 178.42 0.033 1 176 17 ASN CA C 55.56 0.020 1 177 17 ASN CB C 38.96 0.049 1 178 17 ASN N N 116.38 0.036 1 179 17 ASN ND2 N 110.42 0.044 1 180 18 LEU H H 7.46 0.003 1 181 18 LEU HA H 3.84 0.017 1 182 18 LEU HB2 H 1.72 0.01 2 183 18 LEU HB3 H 1.81 0.01 2 184 18 LEU HG H 0.76 0.007 1 185 18 LEU HD1 H 0.31 0.010 2 186 18 LEU HD2 H 0.01 0.005 2 187 18 LEU C C 177.34 0.012 1 188 18 LEU CA C 59.13 0.046 1 189 18 LEU CB C 41.21 0.006 1 190 18 LEU CG C 27.22 0.1 1 191 18 LEU CD1 C 24.74 0.027 2 192 18 LEU CD2 C 25.18 0.009 2 193 18 LEU N N 121.71 0.032 1 194 19 LEU H H 7.70 0.003 1 195 19 LEU HA H 3.66 0.011 1 196 19 LEU HB2 H 1.10 0.031 2 197 19 LEU HB3 H 1.26 0.005 2 198 19 LEU HG H 1.30 0.01 1 199 19 LEU HD1 H -0.53 0.007 2 200 19 LEU HD2 H 0.37 0.009 2 201 19 LEU C C 177.75 0.004 1 202 19 LEU CA C 55.99 0.054 1 203 19 LEU CB C 40.38 0.068 1 204 19 LEU CG C 25.65 0.1 1 205 19 LEU CD1 C 23.86 0.049 2 206 19 LEU CD2 C 21.78 0.048 2 207 19 LEU N N 111.88 0.009 1 208 20 GLU H H 7.25 0.004 1 209 20 GLU HA H 4.24 0.015 1 210 20 GLU HB2 H 2.11 0.006 2 211 20 GLU HB3 H 2.11 0.009 2 212 20 GLU HG2 H 2.45 0.009 1 213 20 GLU HG3 H 2.45 0.009 1 214 20 GLU C C 176.04 0.001 1 215 20 GLU CA C 56.08 0.1 1 216 20 GLU CB C 30.14 0.049 1 217 20 GLU CG C 36.19 0.015 1 218 20 GLU N N 115.34 0.059 1 219 21 ASP H H 7.46 0.008 1 220 21 ASP HA H 5.23 0.008 1 221 21 ASP HB2 H 2.78 0.01 2 222 21 ASP HB3 H 3.18 0.01 2 223 21 ASP C C 174.75 0.1 1 224 21 ASP CA C 50.13 0.002 1 225 21 ASP CB C 43.67 0.1 1 227 22 PRO HA H 4.22 0.006 1 228 22 PRO HB2 H 2.08 0.01 2 229 22 PRO HB3 H 2.47 0.026 2 230 22 PRO HG2 H 2.25 0.01 1 231 22 PRO C C 180.34 0.1 1 232 22 PRO CA C 65.23 0.1 1 233 22 PRO CB C 32.43 0.1 1 234 22 PRO CD C 50.76 0.1 1 235 23 GLU H H 8.35 0.004 1 236 23 GLU HA H 4.16 0.002 1 237 23 GLU HB2 H 2.31 0.019 2 238 23 GLU HB3 H 2.33 0.008 2 239 23 GLU HG2 H 2.49 0.003 2 240 23 GLU HG3 H 2.52 0.023 2 241 23 GLU C C 178.94 0.1 1 242 23 GLU CA C 58.38 0.1 1 244 23 GLU CG C 35.95 0.1 1 245 23 GLU N N 117.22 0.053 1 246 24 GLY H H 7.64 0.010 1 247 24 GLY HA2 H 1.98 0.008 2 248 24 GLY HA3 H 2.60 0.017 2 249 24 GLY C C 175.86 0.015 1 250 24 GLY CA C 46.21 0.118 1 251 24 GLY N N 110.99 0.040 1 252 25 VAL H H 8.42 0.008 1 253 25 VAL HA H 3.19 0.014 1 254 25 VAL HB H 2.05 0.017 1 255 25 VAL HG1 H 0.89 0.011 2 256 25 VAL HG2 H 1.06 0.012 2 257 25 VAL C C 177.98 0.041 1 258 25 VAL CA C 67.32 0.087 1 259 25 VAL CB C 31.47 0.012 1 260 25 VAL CG1 C 21.89 0.068 2 261 25 VAL CG2 C 24.87 0.024 2 262 25 VAL N N 121.95 0.067 1 263 26 LYS H H 7.46 0.004 1 264 26 LYS HA H 3.83 0.003 1 265 26 LYS HB2 H 1.92 0.003 2 266 26 LYS HB3 H 1.92 0.01 2 267 26 LYS HG2 H 1.40 0.003 2 268 26 LYS HG3 H 1.59 0.01 2 269 26 LYS HD2 H 1.62 0.01 1 270 26 LYS HD3 H 1.62 0.01 1 271 26 LYS HE2 H 2.96 0.01 2 272 26 LYS HE3 H 3.04 0.01 2 273 26 LYS C C 179.70 0.001 1 274 26 LYS CA C 60.16 0.059 1 275 26 LYS CB C 32.39 0.018 1 276 26 LYS CG C 24.93 0.1 1 277 26 LYS CD C 24.93 0.1 1 278 26 LYS CE C 42.05 0.1 1 279 26 LYS N N 118.64 0.088 1 280 27 ARG H H 7.53 0.009 1 281 27 ARG HA H 4.26 0.016 1 282 27 ARG HB2 H 1.92 0.01 2 283 27 ARG HB3 H 2.05 0.015 2 284 27 ARG HG2 H 1.92 0.007 2 285 27 ARG HG3 H 1.97 0.010 2 286 27 ARG HD2 H 3.30 0.016 2 287 27 ARG HD3 H 3.32 0.026 2 288 27 ARG HH12 H 7.72 0.01 1 289 27 ARG HE H 7.72 0.01 1 290 27 ARG C C 178.57 0.004 1 291 27 ARG CA C 58.16 0.033 1 292 27 ARG CB C 29.83 0.060 1 293 27 ARG CG C 27.45 0.1 1 294 27 ARG CD C 42.94 0.015 1 295 27 ARG N N 117.94 0.024 1 296 28 PHE H H 8.70 0.017 1 297 28 PHE HA H 3.86 0.018 1 298 28 PHE HB2 H 2.44 0.065 2 299 28 PHE HB3 H 2.57 0.01 2 300 28 PHE HD1 H 6.31 0.006 1 301 28 PHE HD2 H 6.31 0.006 1 302 28 PHE HE1 H 7.11 0.011 1 303 28 PHE HE2 H 7.11 0.011 1 304 28 PHE HZ H 6.67 0.002 1 305 28 PHE C C 178.31 0.008 1 306 28 PHE CA C 58.03 0.083 1 307 28 PHE CB C 39.69 0.012 1 308 28 PHE CD1 C 130.96 0.087 1 309 28 PHE CD2 C 130.96 0.087 1 310 28 PHE CE1 C 130.39 0.006 1 311 28 PHE CE2 C 130.39 0.006 1 312 28 PHE CZ C 130.56 0.1 1 313 28 PHE N N 121.32 0.046 1 314 29 ARG H H 9.02 0.009 1 315 29 ARG HA H 3.55 0.016 1 316 29 ARG HB2 H 1.92 0.010 2 317 29 ARG HB3 H 2.24 0.013 2 318 29 ARG HG2 H 1.40 0.01 2 319 29 ARG HG3 H 1.72 0.01 2 320 29 ARG HD2 H 2.95 0.007 1 321 29 ARG HD3 H 2.95 0.007 1 322 29 ARG C C 178.02 0.005 1 323 29 ARG CA C 60.90 0.023 1 324 29 ARG CB C 30.42 0.050 1 325 29 ARG CD C 44.05 0.1 1 326 29 ARG N N 117.63 0.058 1 327 30 GLU H H 7.46 0.010 1 328 30 GLU HA H 3.88 0.012 1 329 30 GLU HB2 H 2.20 0.01 2 330 30 GLU HB3 H 2.29 0.010 2 331 30 GLU HG2 H 2.28 0.010 2 332 30 GLU HG3 H 2.48 0.007 2 333 30 GLU C C 179.16 0.009 1 334 30 GLU CA C 59.59 0.004 1 335 30 GLU CB C 29.19 0.048 1 336 30 GLU CG C 36.21 0.037 1 337 30 GLU N N 118.05 0.076 1 338 31 PHE H H 7.81 0.010 1 339 31 PHE HA H 4.13 0.005 1 340 31 PHE HB2 H 3.46 0.004 2 341 31 PHE HB3 H 3.47 0.009 2 342 31 PHE HD1 H 7.27 0.013 1 343 31 PHE HD2 H 7.27 0.013 1 344 31 PHE HE1 H 7.45 0.001 1 345 31 PHE HE2 H 7.45 0.001 1 346 31 PHE C C 177.65 0.011 1 347 31 PHE CA C 61.46 0.038 1 348 31 PHE CB C 40.00 0.021 1 349 31 PHE CD1 C 131.75 0.1 1 350 31 PHE CD2 C 131.75 0.1 1 351 31 PHE CE1 C 131.50 0.018 1 352 31 PHE CE2 C 131.50 0.018 1 353 31 PHE N N 120.30 0.046 1 354 32 LEU H H 8.60 0.006 1 355 32 LEU HA H 3.61 0.024 1 356 32 LEU HB2 H 1.45 0.005 2 357 32 LEU HB3 H 1.47 0.009 2 358 32 LEU HG H 1.02 0.018 1 359 32 LEU HD1 H 0.13 0.006 2 360 32 LEU HD2 H 0.65 0.010 2 361 32 LEU C C 180.95 0.008 1 362 32 LEU CA C 56.66 0.057 1 363 32 LEU CB C 41.10 0.065 1 364 32 LEU CG C 26.24 0.135 1 365 32 LEU CD1 C 26.00 0.036 2 366 32 LEU CD2 C 21.60 0.140 2 367 32 LEU N N 118.76 0.036 1 368 33 LYS H H 8.72 0.007 1 369 33 LYS HA H 3.86 0.028 1 370 33 LYS HB2 H 1.80 0.009 2 371 33 LYS HB3 H 1.81 0.006 2 372 33 LYS HG2 H 1.34 0.01 2 373 33 LYS HG3 H 1.45 0.01 2 374 33 LYS HD3 H 1.64 0.01 1 375 33 LYS HE2 H 2.94 0.01 2 376 33 LYS HE3 H 3.03 0.01 2 377 33 LYS C C 180.21 0.002 1 378 33 LYS CA C 59.75 0.059 1 379 33 LYS CB C 32.19 0.001 1 380 33 LYS CG C 25.19 0.1 1 381 33 LYS CD C 29.72 0.1 1 382 33 LYS CE C 42.07 0.1 1 383 33 LYS N N 121.32 0.025 1 384 34 LYS H H 7.09 0.005 1 385 34 LYS HA H 3.81 0.001 1 386 34 LYS HB2 H 1.80 0.003 2 387 34 LYS HB3 H 1.81 0.007 2 388 34 LYS HG2 H 1.41 0.01 2 389 34 LYS HG3 H 1.61 0.01 2 390 34 LYS HE2 H 2.96 0.01 1 391 34 LYS HE3 H 2.96 0.01 1 392 34 LYS C C 176.58 0.004 1 393 34 LYS CA C 58.17 0.018 1 394 34 LYS CB C 31.88 0.029 1 395 34 LYS CG C 25.18 0.1 1 396 34 LYS CD C 29.34 0.1 1 397 34 LYS CE C 42.13 0.1 1 398 34 LYS N N 117.73 0.036 1 399 35 GLU H H 6.95 0.005 1 400 35 GLU HA H 4.40 0.012 1 401 35 GLU HB2 H 1.81 0.017 2 402 35 GLU HB3 H 1.95 0.001 2 403 35 GLU HG2 H 1.82 0.01 2 404 35 GLU HG3 H 1.93 0.01 2 405 35 GLU C C 175.33 0.024 1 406 35 GLU CA C 53.98 0.006 1 407 35 GLU CB C 29.63 0.001 1 408 35 GLU CG C 35.59 0.1 1 409 35 GLU N N 112.75 0.029 1 410 36 PHE H H 7.42 0.004 1 411 36 PHE HA H 4.42 0.003 1 412 36 PHE HB2 H 3.18 0.003 2 413 36 PHE HB3 H 3.36 0.010 2 414 36 PHE HD1 H 7.20 0.006 1 415 36 PHE HD2 H 7.20 0.006 1 416 36 PHE HE1 H 7.36 0.001 1 417 36 PHE HE2 H 7.36 0.001 1 418 36 PHE HZ H 7.36 0.01 1 419 36 PHE C C 176.26 0.001 1 420 36 PHE CA C 58.68 0.034 1 421 36 PHE CB C 36.00 0.039 1 422 36 PHE CD1 C 131.43 0.032 1 423 36 PHE CD2 C 131.43 0.032 1 424 36 PHE CE1 C 131.98 0.113 1 425 36 PHE CE2 C 131.98 0.113 1 426 36 PHE CZ C 130.54 0.1 1 427 36 PHE N N 117.49 0.026 1 428 37 SER H H 7.97 0.005 1 429 37 SER HA H 5.07 0.002 1 430 37 SER HB2 H 3.73 0.01 2 431 37 SER HB3 H 3.92 0.032 2 432 37 SER C C 175.79 0.1 1 433 37 SER CA C 57.14 0.002 1 434 37 SER CB C 65.25 0.031 1 435 37 SER N N 111.36 0.022 1 436 38 GLU H H 8.54 0.008 1 437 38 GLU HA H 3.59 0.01 1 438 38 GLU HB2 H 1.65 0.01 2 439 38 GLU HB3 H 2.06 0.030 2 440 38 GLU HG2 H 2.35 0.01 1 441 38 GLU HG3 H 2.35 0.01 1 442 38 GLU C C 177.57 0.004 1 443 38 GLU CA C 58.93 0.082 1 444 38 GLU CB C 30.45 0.010 1 445 38 GLU CG C 37.03 0.1 1 446 38 GLU N N 123.90 0.027 1 447 39 GLU H H 10.13 0.021 1 448 39 GLU HA H 4.00 0.011 1 449 39 GLU HB2 H 2.24 0.01 2 450 39 GLU HB3 H 2.44 0.007 2 451 39 GLU C C 176.97 0.009 1 452 39 GLU CA C 60.38 0.019 1 453 39 GLU CB C 28.28 0.168 1 454 39 GLU CG C 36.42 0.1 1 455 39 GLU N N 117.48 0.032 1 456 40 ASN H H 7.64 0.004 1 457 40 ASN HA H 4.50 0.010 1 458 40 ASN HB2 H 2.75 0.029 1 459 40 ASN HB3 H 2.75 0.029 1 460 40 ASN HD21 H 7.05 0.003 2 461 40 ASN HD22 H 7.36 0.007 2 462 40 ASN C C 176.95 0.1 1 463 40 ASN CA C 56.53 0.026 1 464 40 ASN CB C 37.99 0.015 1 465 40 ASN N N 117.58 0.073 1 466 40 ASN ND2 N 108.98 0.041 1 467 41 VAL H H 6.85 0.006 1 468 41 VAL HA H 4.13 0.013 1 469 41 VAL HB H 1.90 0.020 1 470 41 VAL HG1 H 0.99 0.009 2 471 41 VAL HG2 H 1.00 0.009 2 472 41 VAL C C 176.80 0.012 1 473 41 VAL CA C 63.73 0.041 1 474 41 VAL CB C 31.61 0.025 1 475 41 VAL CG1 C 21.54 0.026 1 476 41 VAL CG2 C 21.54 0.026 1 477 41 VAL N N 116.89 0.019 1 478 42 LEU H H 7.69 0.013 1 479 42 LEU HA H 4.12 0.018 1 480 42 LEU HB2 H 1.70 0.015 2 481 42 LEU HB3 H 1.99 0.014 2 482 42 LEU HG H 1.71 0.011 1 483 42 LEU HD1 H 0.81 0.006 2 484 42 LEU HD2 H 0.88 0.004 2 485 42 LEU C C 180.02 0.004 1 486 42 LEU CA C 57.94 0.068 1 487 42 LEU CB C 40.54 0.042 1 488 42 LEU CD1 C 20.74 0.007 1 489 42 LEU N N 122.01 0.015 1 490 43 PHE H H 8.50 0.004 1 491 43 PHE HA H 3.04 0.012 1 492 43 PHE HB2 H 2.42 0.017 2 493 43 PHE HB3 H 2.76 0.005 2 494 43 PHE HD1 H 6.67 0.017 1 495 43 PHE HD2 H 6.67 0.017 1 496 43 PHE C C 176.60 0.003 1 497 43 PHE CA C 60.27 0.021 1 498 43 PHE CB C 38.92 0.038 1 499 43 PHE CD1 C 131.52 0.034 1 500 43 PHE CD2 C 131.52 0.034 1 501 43 PHE N N 121.16 0.046 1 502 44 TRP H H 7.75 0.005 1 503 44 TRP HA H 3.29 0.019 1 504 44 TRP HB3 H 2.39 0.014 1 505 44 TRP HD1 H 7.35 0.010 1 506 44 TRP HE1 H 10.66 0.005 1 507 44 TRP HE3 H 7.23 0.01 1 508 44 TRP HZ2 H 7.21 0.01 1 509 44 TRP HZ3 H 6.88 0.01 1 510 44 TRP HH2 H 7.12 0.004 1 511 44 TRP C C 178.13 0.012 1 512 44 TRP CA C 64.80 0.081 1 513 44 TRP CB C 29.57 0.025 1 514 44 TRP CD1 C 125.14 0.075 1 515 44 TRP CE3 C 119.44 0.1 1 516 44 TRP CZ2 C 114.92 0.1 1 517 44 TRP CH2 C 125.59 0.1 1 518 44 TRP N N 120.94 0.033 1 519 44 TRP NE1 N 130.76 0.014 1 520 45 LEU H H 8.77 0.004 1 521 45 LEU HA H 3.82 0.017 1 522 45 LEU HB2 H 1.58 0.010 2 523 45 LEU HB3 H 1.92 0.002 2 524 45 LEU HG H 2.22 0.017 1 525 45 LEU HD1 H 0.97 0.008 2 526 45 LEU HD2 H 1.20 0.019 2 527 45 LEU C C 179.72 0.005 1 528 45 LEU CA C 57.80 0.085 1 529 45 LEU CB C 42.03 0.030 1 530 45 LEU CG C 27.36 0.019 1 531 45 LEU CD1 C 22.55 0.015 2 532 45 LEU CD2 C 26.41 0.005 2 533 45 LEU N N 116.88 0.016 1 534 46 ALA H H 7.90 0.005 1 535 46 ALA HA H 4.16 0.010 1 536 46 ALA HB H 1.40 0.013 1 537 46 ALA C C 181.26 0.016 1 538 46 ALA CA C 54.88 0.036 1 539 46 ALA CB C 17.97 0.033 1 540 46 ALA N N 122.66 0.033 1 541 47 CYS H H 7.59 0.009 1 542 47 CYS HA H 3.56 0.014 1 543 47 CYS C C 177.18 0.002 1 544 47 CYS CA C 63.98 0.063 1 545 47 CYS CB C 25.60 0.072 1 546 47 CYS N N 116.73 0.022 1 547 48 GLU H H 7.53 0.004 1 548 48 GLU HA H 3.78 0.018 1 549 48 GLU HB2 H 1.56 0.002 2 550 48 GLU HB3 H 1.68 0.01 2 551 48 GLU C C 178.60 0.003 1 552 48 GLU CA C 58.11 0.078 1 553 48 GLU CB C 28.39 0.020 1 554 48 GLU N N 122.52 0.014 1 555 49 ASP H H 7.52 0.006 1 556 49 ASP HA H 4.30 0.003 1 557 49 ASP HB2 H 2.65 0.029 2 558 49 ASP HB3 H 2.70 0.01 2 559 49 ASP C C 179.45 0.009 1 560 49 ASP CA C 56.71 0.040 1 561 49 ASP CB C 40.68 0.035 1 562 49 ASP N N 118.01 0.030 1 563 50 PHE H H 8.08 0.007 1 564 50 PHE HA H 4.04 0.015 1 565 50 PHE HB2 H 3.12 0.001 2 566 50 PHE HB3 H 3.15 0.016 2 567 50 PHE HD1 H 7.21 0.009 1 568 50 PHE HD2 H 7.21 0.009 1 569 50 PHE HE1 H 7.59 0.014 1 570 50 PHE HE2 H 7.59 0.014 1 571 50 PHE C C 176.85 0.1 1 572 50 PHE CA C 61.35 0.048 1 573 50 PHE CB C 39.93 0.063 1 574 50 PHE CD1 C 131.79 0.064 1 575 50 PHE CD2 C 131.79 0.064 1 576 50 PHE CE1 C 131.83 0.096 1 577 50 PHE CE2 C 131.83 0.096 1 578 50 PHE N N 121.27 0.026 1 579 51 LYS H H 7.38 0.004 1 580 51 LYS HA H 4.12 0.019 1 581 51 LYS HB2 H 1.82 0.006 2 582 51 LYS HB3 H 1.82 0.01 2 583 51 LYS HG2 H 1.45 0.002 1 584 51 LYS HG3 H 1.45 0.002 1 585 51 LYS HD3 H 1.56 0.01 1 586 51 LYS C C 177.42 0.002 1 587 51 LYS CA C 58.20 0.004 1 588 51 LYS CB C 32.17 0.037 1 589 51 LYS CG C 24.97 0.1 1 590 51 LYS CD C 29.89 0.1 1 591 51 LYS CE C 42.14 0.1 1 592 51 LYS N N 114.12 0.032 1 593 52 LYS H H 7.07 0.004 1 594 52 LYS HA H 4.23 0.008 1 595 52 LYS HB2 H 1.71 0.002 2 596 52 LYS HB3 H 1.98 0.012 2 597 52 LYS HG2 H 1.38 0.009 1 598 52 LYS HG3 H 1.38 0.009 1 599 52 LYS HD2 H 1.62 0.01 1 600 52 LYS HD3 H 1.62 0.01 1 601 52 LYS HE2 H 2.96 0.007 2 602 52 LYS HE3 H 2.96 0.01 2 603 52 LYS C C 177.41 0.009 1 604 52 LYS CA C 55.91 0.063 1 605 52 LYS CB C 32.83 0.044 1 606 52 LYS CG C 24.94 0.1 1 607 52 LYS CD C 29.26 0.1 1 608 52 LYS CE C 42.44 0.1 1 609 52 LYS N N 116.64 0.041 1 610 53 MET H H 7.44 0.006 1 611 53 MET HA H 4.06 0.014 1 612 53 MET HB2 H 1.72 0.022 2 613 53 MET HB3 H 1.83 0.003 2 614 53 MET HG2 H 2.35 0.010 2 615 53 MET HG3 H 2.78 0.012 2 616 53 MET HE H 2.00 0.004 1 617 53 MET C C 175.96 0.005 1 618 53 MET CA C 57.18 0.015 1 619 53 MET CB C 33.25 0.028 1 620 53 MET CG C 33.24 0.1 1 621 53 MET CE C 18.04 0.021 1 622 53 MET N N 119.68 0.016 1 623 54 GLN H H 8.38 0.009 1 624 54 GLN HA H 4.34 0.001 1 625 54 GLN HB2 H 1.84 0.001 2 626 54 GLN HB3 H 2.13 0.014 2 627 54 GLN HG2 H 2.29 0.010 1 628 54 GLN HG3 H 2.29 0.010 1 629 54 GLN HE21 H 6.77 0.010 2 630 54 GLN HE22 H 7.42 0.003 2 631 54 GLN C C 175.82 0.021 1 632 54 GLN CA C 56.02 0.001 1 633 54 GLN CB C 31.06 0.105 1 634 54 GLN CG C 33.81 0.1 1 635 54 GLN N N 118.06 0.038 1 636 54 GLN NE2 N 112.39 0.219 1 637 55 ASP H H 7.79 0.009 1 638 55 ASP HA H 4.68 0.002 1 639 55 ASP HB2 H 2.61 0.01 2 640 55 ASP HB3 H 2.75 0.01 2 641 55 ASP C C 176.47 0.002 1 642 55 ASP CA C 53.46 0.051 1 643 55 ASP CB C 42.65 0.033 1 644 55 ASP N N 120.23 0.037 1 645 56 LYS H H 8.88 0.002 1 646 56 LYS HA H 3.94 0.009 1 647 56 LYS HB2 H 1.90 0.008 2 648 56 LYS HB3 H 1.91 0.01 2 649 56 LYS HG2 H 1.42 0.01 2 650 56 LYS HG3 H 1.55 0.01 2 651 56 LYS HD2 H 1.71 0.01 1 652 56 LYS HD3 H 1.71 0.01 1 653 56 LYS HE2 H 3.01 0.014 1 654 56 LYS C C 178.58 0.002 1 655 56 LYS CA C 59.84 0.006 1 656 56 LYS CB C 32.25 0.010 1 657 56 LYS CG C 25.10 0.1 1 658 56 LYS CD C 28.97 0.1 1 659 56 LYS CE C 42.16 0.1 1 660 56 LYS N N 126.84 0.018 1 661 57 THR H H 8.18 0.003 1 662 57 THR HA H 4.10 0.011 1 663 57 THR HB H 4.31 0.002 1 664 57 THR HG2 H 1.30 0.01 1 665 57 THR C C 177.19 0.005 1 666 57 THR CA C 66.27 0.009 1 667 57 THR CB C 68.04 0.002 1 668 57 THR CG2 C 22.02 0.1 1 669 57 THR N N 116.08 0.010 1 670 58 GLN H H 8.25 0.007 1 671 58 GLN HA H 4.17 0.022 1 672 58 GLN HB2 H 2.02 0.001 2 673 58 GLN HB3 H 2.23 0.024 2 674 58 GLN HG2 H 2.49 0.006 2 675 58 GLN HG3 H 2.49 0.006 2 676 58 GLN HE21 H 6.85 0.004 2 677 58 GLN HE22 H 7.55 0.002 2 678 58 GLN C C 179.26 0.007 1 679 58 GLN CA C 58.30 0.057 1 680 58 GLN CB C 28.80 0.019 1 681 58 GLN CG C 34.01 0.1 1 682 58 GLN N N 121.36 0.067 1 683 58 GLN NE2 N 111.97 0.031 1 684 59 MET H H 8.48 0.004 1 685 59 MET HA H 4.03 0.035 1 686 59 MET HB2 H 2.11 0.01 2 687 59 MET HB3 H 2.25 0.01 2 688 59 MET HG2 H 2.00 0.039 2 689 59 MET HG3 H 2.05 0.008 2 690 59 MET HE H 1.75 0.005 1 691 59 MET C C 178.28 0.1 1 692 59 MET CA C 59.87 0.021 1 693 59 MET CB C 33.93 0.018 1 694 59 MET CG C 32.68 0.1 1 695 59 MET CE C 16.31 0.044 1 696 59 MET N N 119.12 0.066 1 697 60 GLN H H 8.48 0.004 1 698 60 GLN HA H 3.97 0.007 1 699 60 GLN HB2 H 2.20 0.032 2 700 60 GLN HB3 H 2.40 0.015 2 701 60 GLN HG2 H 2.37 0.003 2 702 60 GLN HG3 H 2.62 0.010 2 703 60 GLN HE21 H 6.94 0.002 2 704 60 GLN HE22 H 7.62 0.003 2 705 60 GLN C C 178.89 0.004 1 706 60 GLN CA C 59.85 0.041 1 707 60 GLN CB C 28.54 0.007 1 708 60 GLN CG C 34.31 0.1 1 709 60 GLN N N 119.24 0.047 1 710 60 GLN NE2 N 111.43 0.025 1 711 61 GLU H H 7.94 0.005 1 712 61 GLU HA H 4.11 0.006 1 713 61 GLU HB2 H 2.14 0.019 2 714 61 GLU HB3 H 2.16 0.01 2 715 61 GLU HG2 H 2.35 0.01 2 716 61 GLU HG3 H 2.47 0.01 2 717 61 GLU C C 179.97 0.002 1 718 61 GLU CA C 59.15 0.022 1 719 61 GLU CB C 29.26 0.044 1 720 61 GLU CG C 36.24 0.015 1 721 61 GLU N N 118.36 0.022 1 722 62 LYS H H 8.57 0.004 1 723 62 LYS HA H 4.36 0.003 1 724 62 LYS HB2 H 2.10 0.013 2 725 62 LYS HB3 H 2.27 0.022 2 726 62 LYS HE2 H 3.03 0.01 1 727 62 LYS HE3 H 3.03 0.01 1 728 62 LYS C C 178.53 0.010 1 729 62 LYS CA C 57.15 0.005 1 730 62 LYS CB C 31.41 0.041 1 731 62 LYS N N 120.58 0.060 1 732 63 ALA H H 9.13 0.004 1 733 63 ALA HA H 4.01 0.024 1 734 63 ALA HB H 1.66 0.018 1 735 63 ALA C C 179.89 0.006 1 736 63 ALA CA C 55.44 0.028 1 737 63 ALA CB C 17.91 0.058 1 738 63 ALA N N 122.11 0.024 1 739 64 LYS H H 7.67 0.005 1 740 64 LYS HA H 4.07 0.015 1 741 64 LYS HB2 H 2.04 0.01 2 742 64 LYS HB3 H 2.04 0.007 2 743 64 LYS HG2 H 1.51 0.01 2 744 64 LYS HG3 H 1.65 0.023 2 745 64 LYS HD2 H 1.75 0.01 2 746 64 LYS HD3 H 1.75 0.005 2 747 64 LYS HE2 H 2.94 0.01 1 748 64 LYS HE3 H 2.94 0.01 1 749 64 LYS C C 178.35 0.006 1 750 64 LYS CA C 60.18 0.1 1 751 64 LYS CB C 31.98 0.002 1 752 64 LYS CG C 25.59 0.059 1 753 64 LYS CD C 29.24 0.1 1 754 64 LYS N N 116.79 0.049 1 755 65 GLU H H 7.94 0.010 1 756 65 GLU HA H 4.13 0.058 1 757 65 GLU HB2 H 2.29 0.008 1 758 65 GLU HB3 H 2.29 0.009 1 759 65 GLU HG2 H 2.04 0.002 1 760 65 GLU HG3 H 2.04 0.002 1 761 65 GLU C C 180.37 0.001 1 762 65 GLU CA C 59.73 0.041 1 763 65 GLU CB C 29.88 0.023 1 764 65 GLU CG C 36.14 0.1 1 765 65 GLU N N 120.39 0.049 1 766 66 ILE H H 8.84 0.007 1 767 66 ILE HA H 3.72 0.011 1 768 66 ILE HB H 1.64 0.019 1 769 66 ILE HG12 H 1.94 0.01 2 770 66 ILE HG13 H 1.95 0.009 2 771 66 ILE HG2 H 0.30 0.007 1 772 66 ILE HD1 H 0.38 0.009 1 773 66 ILE C C 178.68 0.001 1 774 66 ILE CA C 66.19 0.007 1 775 66 ILE CB C 37.58 0.027 1 776 66 ILE CG1 C 30.58 0.1 1 777 66 ILE CG2 C 17.13 0.032 1 778 66 ILE CD1 C 13.84 0.016 1 779 66 ILE N N 122.44 0.015 1 780 67 TYR H H 8.67 0.003 1 781 67 TYR HA H 4.05 0.014 1 782 67 TYR HB2 H 3.14 0.012 2 783 67 TYR HB3 H 3.30 0.017 2 784 67 TYR HD1 H 6.99 0.011 1 785 67 TYR HD2 H 6.99 0.011 1 786 67 TYR HE1 H 6.79 0.014 1 787 67 TYR HE2 H 6.79 0.014 1 788 67 TYR C C 178.37 0.002 1 789 67 TYR CA C 62.22 0.022 1 790 67 TYR CB C 39.96 0.013 1 791 67 TYR CD1 C 133.14 0.020 1 792 67 TYR CD2 C 133.14 0.020 1 793 67 TYR CE1 C 118.02 0.032 1 794 67 TYR CE2 C 118.02 0.032 1 795 67 TYR N N 120.39 0.020 1 796 68 MET H H 9.08 0.003 1 797 68 MET HA H 4.16 0.024 1 798 68 MET HB2 H 2.09 0.003 2 799 68 MET HB3 H 2.24 0.01 2 800 68 MET HG2 H 2.87 0.006 1 801 68 MET HG3 H 2.87 0.006 1 802 68 MET C C 178.34 0.004 1 803 68 MET CA C 57.35 0.027 1 804 68 MET CB C 31.18 0.026 1 805 68 MET CG C 32.68 0.1 1 806 68 MET N N 116.73 0.017 1 807 69 THR H H 8.07 0.004 1 808 69 THR HA H 3.82 0.009 1 809 69 THR HB H 3.58 0.005 1 810 69 THR HG2 H 0.18 0.001 1 811 69 THR C C 174.64 0.010 1 812 69 THR CA C 65.92 0.1 1 813 69 THR CB C 69.30 0.042 1 814 69 THR CG2 C 20.01 0.1 1 815 69 THR N N 114.07 0.018 1 816 70 PHE H H 7.87 0.005 1 817 70 PHE HA H 4.85 0.01 1 818 70 PHE HB2 H 2.65 0.006 2 819 70 PHE HB3 H 2.91 0.005 2 820 70 PHE C C 176.03 0.022 1 821 70 PHE CA C 58.93 0.1 1 822 70 PHE CB C 42.25 0.028 1 823 70 PHE N N 113.86 0.024 1 824 71 LEU H H 7.55 0.004 1 825 71 LEU HA H 4.58 0.015 1 826 71 LEU HB2 H 1.39 0.027 2 827 71 LEU HB3 H 1.60 0.009 2 828 71 LEU HG H 1.44 0.017 1 829 71 LEU HD1 H 0.51 0.014 2 830 71 LEU HD2 H 1.00 0.012 2 831 71 LEU C C 177.05 0.013 1 832 71 LEU CA C 54.92 0.034 1 833 71 LEU CB C 43.66 0.008 1 834 71 LEU CG C 27.01 0.1 1 835 71 LEU CD1 C 22.45 0.018 2 836 71 LEU CD2 C 26.28 0.041 2 837 71 LEU N N 115.73 0.022 1 838 72 SER H H 7.44 0.006 1 839 72 SER HA H 4.02 0.010 1 840 72 SER HB2 H 3.43 0.006 2 841 72 SER HB3 H 3.88 0.011 2 842 72 SER C C 175.30 0.022 1 843 72 SER CA C 57.81 0.118 1 844 72 SER CB C 63.72 0.118 1 845 72 SER N N 114.15 0.015 1 846 73 SER H H 8.59 0.010 1 847 73 SER HA H 4.21 0.008 1 848 73 SER HB2 H 3.95 0.008 2 849 73 SER HB3 H 4.01 0.01 2 850 73 SER C C 175.61 0.014 1 851 73 SER CA C 60.28 0.051 1 852 73 SER CB C 62.72 0.097 1 853 73 SER N N 119.08 0.118 1 854 74 LYS H H 8.05 0.016 1 855 74 LYS HA H 4.34 0.015 1 856 74 LYS HB2 H 1.61 0.013 2 857 74 LYS HB3 H 1.95 0.011 2 858 74 LYS HG2 H 1.39 0.01 1 859 74 LYS HG3 H 1.39 0.01 1 860 74 LYS HE2 H 2.96 0.01 1 861 74 LYS C C 176.64 0.008 1 862 74 LYS CA C 55.39 0.1 1 863 74 LYS CB C 31.88 0.035 1 864 74 LYS CG C 24.94 0.1 1 865 74 LYS CD C 29.01 0.1 1 866 74 LYS CE C 42.21 0.1 1 867 74 LYS N N 120.38 0.033 1 868 75 ALA H H 7.46 0.005 1 869 75 ALA HA H 4.17 0.012 1 870 75 ALA HB H 1.16 0.012 1 871 75 ALA C C 178.75 0.006 1 872 75 ALA CA C 52.48 0.017 1 873 75 ALA CB C 18.95 0.114 1 874 75 ALA N N 123.51 0.018 1 875 76 SER H H 8.27 0.003 1 876 76 SER HA H 4.21 0.008 1 877 76 SER HB2 H 3.83 0.010 1 878 76 SER HB3 H 3.83 0.010 1 879 76 SER C C 175.69 0.006 1 880 76 SER CA C 59.82 0.005 1 881 76 SER CB C 62.60 0.002 1 882 76 SER N N 116.20 0.025 1 883 77 SER H H 7.90 0.004 1 884 77 SER HA H 4.63 0.014 1 885 77 SER HB2 H 3.62 0.011 2 886 77 SER HB3 H 3.82 0.010 2 887 77 SER C C 173.50 0.002 1 888 77 SER CA C 56.17 0.018 1 889 77 SER CB C 63.86 0.096 1 890 77 SER N N 117.85 0.028 1 891 78 GLN H H 7.66 0.005 1 892 78 GLN HA H 4.06 0.006 1 893 78 GLN HB2 H 1.85 0.017 2 894 78 GLN HB3 H 1.95 0.01 2 895 78 GLN HG2 H 2.12 0.006 2 896 78 GLN HG3 H 2.25 0.015 2 897 78 GLN HE21 H 6.66 0.001 2 898 78 GLN HE22 H 7.28 0.001 2 899 78 GLN C C 177.10 0.004 1 900 78 GLN CA C 56.19 0.022 1 901 78 GLN CB C 29.72 0.055 1 902 78 GLN CG C 34.01 0.1 1 903 78 GLN N N 119.24 0.027 1 904 78 GLN NE2 N 111.63 0.009 1 905 79 VAL H H 8.10 0.013 1 906 79 VAL HA H 4.34 0.016 1 907 79 VAL HB H 1.85 0.010 1 908 79 VAL HG1 H 0.74 0.012 2 909 79 VAL HG2 H 0.46 0.005 2 910 79 VAL C C 175.50 0.021 1 911 79 VAL CA C 60.59 0.083 1 912 79 VAL CB C 32.81 0.080 1 913 79 VAL CG1 C 19.02 0.1 2 914 79 VAL CG2 C 21.71 0.108 2 915 79 VAL N N 119.60 0.065 1 916 80 ASN H H 8.73 0.002 1 917 80 ASN HA H 4.78 0.01 1 918 80 ASN HB2 H 2.64 0.004 2 919 80 ASN HB3 H 2.81 0.005 2 920 80 ASN HD21 H 6.85 0.006 2 921 80 ASN HD22 H 7.51 0.008 2 922 80 ASN C C 174.71 0.010 1 923 80 ASN CA C 52.77 0.037 1 924 80 ASN CB C 38.65 0.013 1 925 80 ASN N N 122.29 0.018 1 926 80 ASN ND2 N 112.52 0.071 1 927 81 VAL H H 7.85 0.005 1 928 81 VAL HA H 4.33 0.018 1 929 81 VAL HB H 2.12 0.013 1 930 81 VAL HG1 H 0.78 0.008 2 931 81 VAL HG2 H 0.80 0.020 2 932 81 VAL C C 175.96 0.003 1 933 81 VAL CA C 60.21 0.055 1 934 81 VAL CB C 33.27 0.036 1 935 81 VAL CG1 C 19.82 0.162 2 936 81 VAL CG2 C 22.13 0.116 2 937 81 VAL N N 118.05 0.028 1 938 82 GLU H H 8.64 0.002 1 939 82 GLU HA H 4.21 0.001 1 940 82 GLU HB3 H 2.01 0.012 1 941 82 GLU HG2 H 2.25 0.001 1 942 82 GLU C C 177.86 0.002 1 943 82 GLU CA C 57.19 0.046 1 945 82 GLU CG C 36.10 0.1 1 946 82 GLU N N 124.10 0.024 1 947 83 GLY H H 8.72 0.002 1 948 83 GLY HA2 H 3.82 0.01 2 949 83 GLY HA3 H 4.09 0.01 2 950 83 GLY C C 175.61 0.002 1 951 83 GLY CA C 45.77 0.024 1 952 83 GLY N N 110.72 0.019 1 953 84 GLN H H 8.27 0.007 1 954 84 GLN HA H 4.27 0.007 1 955 84 GLN HB2 H 1.98 0.01 2 956 84 GLN HB3 H 2.08 0.008 2 957 84 GLN HG2 H 2.36 0.01 1 958 84 GLN HG3 H 2.36 0.01 1 959 84 GLN HE22 H 7.51 0.014 1 960 84 GLN C C 176.90 0.040 1 961 84 GLN CA C 56.61 0.021 1 962 84 GLN CB C 28.93 0.023 1 963 84 GLN CG C 33.56 0.1 1 964 84 GLN N N 119.81 0.036 1 965 84 GLN NE2 N 112.07 0.050 1 966 85 SER H H 8.39 0.007 1 967 85 SER HA H 4.41 0.012 1 968 85 SER HB2 H 3.92 0.002 2 969 85 SER HB3 H 3.92 0.01 2 970 85 SER C C 174.84 0.002 1 971 85 SER CA C 59.00 0.021 1 972 85 SER CB C 63.22 0.006 1 973 85 SER N N 115.73 0.013 1 974 86 ARG H H 8.05 0.010 1 975 86 ARG HA H 4.33 0.008 1 976 86 ARG HB2 H 1.78 0.001 2 977 86 ARG HB3 H 1.93 0.011 2 978 86 ARG HG2 H 1.68 0.002 2 979 86 ARG HG3 H 1.68 0.01 2 980 86 ARG HD2 H 3.24 0.01 1 981 86 ARG HD3 H 3.24 0.01 1 982 86 ARG C C 176.74 0.022 1 983 86 ARG CA C 56.21 0.087 1 984 86 ARG CB C 30.34 0.066 1 985 86 ARG CG C 27.40 0.1 1 986 86 ARG CD C 43.42 0.1 1 987 86 ARG N N 121.17 0.085 1 988 87 LEU H H 8.16 0.008 1 989 87 LEU HA H 4.33 0.010 1 990 87 LEU HB2 H 1.54 0.012 2 991 87 LEU HB3 H 1.79 0.016 2 992 87 LEU HG H 1.78 0.011 1 993 87 LEU HD1 H 0.91 0.009 2 994 87 LEU HD2 H 0.98 0.009 2 995 87 LEU C C 176.11 0.1 1 996 87 LEU CA C 55.00 0.015 1 997 87 LEU CB C 42.40 0.006 1 998 87 LEU CG C 27.53 0.1 1 999 87 LEU CD1 C 25.90 0.086 2 1000 87 LEU CD2 C 24.31 0.034 2 1001 87 LEU N N 122.07 0.028 1 1002 88 ASN H H 7.91 0.003 1 1003 88 ASN HA H 4.65 0.005 1 1004 88 ASN HB2 H 2.92 0.009 1 1005 88 ASN HB3 H 2.92 0.009 1 1006 88 ASN HD21 H 6.88 0.008 2 1007 88 ASN HD22 H 7.66 0.01 2 1008 88 ASN C C 175.33 0.004 1 1009 88 ASN CA C 52.62 0.008 1 1010 88 ASN CB C 39.35 0.021 1 1011 88 ASN N N 119.18 0.019 1 1012 88 ASN ND2 N 113.29 0.027 1 1013 89 GLU H H 8.83 0.006 1 1014 89 GLU HA H 3.52 0.001 1 1015 89 GLU HB2 H 1.95 0.007 2 1016 89 GLU HB3 H 1.95 0.01 2 1017 89 GLU HG2 H 2.19 0.01 1 1018 89 GLU HG3 H 2.19 0.01 1 1019 89 GLU C C 178.41 0.022 1 1020 89 GLU CA C 59.18 0.055 1 1021 89 GLU CB C 29.03 0.046 1 1022 89 GLU CG C 36.66 0.1 1 1023 89 GLU N N 119.69 0.015 1 1024 90 LYS H H 8.24 0.008 1 1025 90 LYS HA H 4.02 0.032 1 1026 90 LYS HB2 H 1.80 0.001 2 1027 90 LYS HB3 H 1.83 0.031 2 1028 90 LYS HG2 H 1.43 0.001 1 1029 90 LYS HG3 H 1.43 0.001 1 1030 90 LYS HD2 H 1.63 0.003 2 1031 90 LYS HD3 H 1.63 0.01 2 1032 90 LYS HE2 H 2.96 0.01 2 1033 90 LYS HE3 H 2.94 0.012 2 1034 90 LYS C C 179.51 0.005 1 1035 90 LYS CA C 58.17 0.038 1 1036 90 LYS CB C 31.51 0.011 1 1037 90 LYS CG C 24.91 0.1 1 1038 90 LYS CD C 28.81 0.1 1 1039 90 LYS CE C 42.13 0.1 1 1040 90 LYS N N 120.79 0.059 1 1041 91 ILE H H 7.70 0.005 1 1042 91 ILE HA H 3.97 0.011 1 1043 91 ILE HB H 1.90 0.016 1 1044 91 ILE HG12 H 1.37 0.01 2 1045 91 ILE HG13 H 1.37 0.002 2 1046 91 ILE HG2 H 0.95 0.009 1 1047 91 ILE HD1 H 0.88 0.005 1 1048 91 ILE C C 176.87 0.016 1 1049 91 ILE CA C 63.10 0.049 1 1050 91 ILE CB C 37.65 0.005 1 1051 91 ILE CG1 C 27.40 0.1 1 1052 91 ILE CG2 C 17.47 0.090 1 1053 91 ILE CD1 C 13.84 0.1 1 1054 91 ILE N N 117.31 0.027 1 1055 92 LEU H H 7.27 0.003 1 1056 92 LEU HA H 3.78 0.004 1 1057 92 LEU HB2 H 1.44 0.018 2 1058 92 LEU HB3 H 1.70 0.014 2 1059 92 LEU HD1 H 0.65 0.012 1 1060 92 LEU C C 177.55 0.010 1 1061 92 LEU CA C 55.58 0.017 1 1062 92 LEU CB C 40.99 0.051 1 1063 92 LEU CD1 C 22.30 0.1 1 1064 92 LEU N N 117.09 0.017 1 1065 93 GLU H H 7.35 0.006 1 1066 93 GLU HA H 4.09 0.003 1 1067 93 GLU HB2 H 2.00 0.01 2 1068 93 GLU HB3 H 2.02 0.016 2 1069 93 GLU HG2 H 2.25 0.01 1 1070 93 GLU HG3 H 2.25 0.01 1 1071 93 GLU C C 177.00 0.009 1 1072 93 GLU CA C 57.46 0.004 1 1073 93 GLU CB C 29.90 0.1 1 1074 93 GLU CG C 36.47 0.1 1 1075 93 GLU N N 115.29 0.012 1 1076 94 GLU H H 7.43 0.005 1 1077 94 GLU HA H 4.75 0.006 1 1078 94 GLU HB2 H 1.85 0.002 2 1079 94 GLU HB3 H 2.06 0.01 2 1080 94 GLU HG2 H 2.18 0.01 2 1081 94 GLU HG3 H 2.19 0.008 2 1082 94 GLU C C 172.75 0.1 1 1083 94 GLU CA C 53.09 0.1 1 1084 94 GLU CB C 29.82 0.1 1 1085 94 GLU CG C 35.85 0.1 1 1087 95 PRO HA H 4.63 0.015 1 1088 95 PRO HB2 H 1.91 0.007 2 1089 95 PRO HB3 H 2.06 0.002 2 1090 95 PRO C C 175.62 0.1 1 1091 95 PRO CA C 62.98 0.1 1 1092 95 PRO CB C 33.14 0.1 1 1093 96 HIS H H 7.84 0.006 1 1094 96 HIS HA H 4.92 0.016 1 1095 96 HIS HB2 H 3.12 0.01 2 1096 96 HIS HB3 H 3.21 0.01 2 1097 96 HIS HD2 H 7.17 0.01 1 1098 96 HIS C C 174.38 0.1 1 1099 96 HIS CA C 54.78 0.1 1 1100 96 HIS CB C 31.55 0.1 1 1101 96 HIS CD2 C 119.88 0.1 1 1103 97 PRO HA H 4.17 0.01 1 1104 97 PRO HB2 H 1.87 0.021 2 1105 97 PRO HB3 H 2.45 0.01 2 1106 97 PRO HG2 H 2.06 0.01 2 1107 97 PRO HG3 H 2.18 0.01 2 1108 97 PRO HD3 H 3.72 0.01 1 1109 97 PRO C C 176.62 0.009 1 1110 97 PRO CA C 66.00 0.1 1 1111 97 PRO CB C 32.48 0.1 1 1112 98 LEU H H 8.24 0.005 1 1113 98 LEU HA H 4.90 0.014 1 1114 98 LEU HB3 H 1.77 0.009 1 1115 98 LEU HG H 1.96 0.028 1 1116 98 LEU HD1 H 0.92 0.009 2 1117 98 LEU HD2 H 1.01 0.004 2 1118 98 LEU C C 180.75 0.036 1 1119 98 LEU CA C 53.67 0.008 1 1120 98 LEU CB C 40.98 0.034 1 1121 98 LEU CG C 27.28 0.036 1 1122 98 LEU CD1 C 22.48 0.071 2 1123 98 LEU CD2 C 24.79 0.1 2 1124 98 LEU N N 113.26 0.032 1 1125 99 MET H H 7.57 0.017 1 1126 99 MET HA H 3.82 0.015 1 1127 99 MET HB2 H 1.92 0.01 1 1128 99 MET HB3 H 1.92 0.01 1 1129 99 MET HG2 H 2.06 0.006 1 1130 99 MET HE H 1.55 0.007 1 1131 99 MET C C 175.95 0.005 1 1132 99 MET CA C 59.14 0.023 1 1133 99 MET CB C 32.47 0.035 1 1134 99 MET CE C 16.36 0.033 1 1135 99 MET N N 119.57 0.034 1 1136 100 PHE H H 9.19 0.005 1 1137 100 PHE HA H 4.84 0.01 1 1138 100 PHE HB2 H 2.59 0.01 2 1139 100 PHE HB3 H 3.54 0.01 2 1140 100 PHE HE1 H 6.42 0.009 1 1141 100 PHE HE2 H 6.42 0.009 1 1142 100 PHE HZ H 7.09 0.026 1 1143 100 PHE C C 176.43 0.006 1 1144 100 PHE CA C 57.48 0.1 1 1145 100 PHE CB C 39.96 0.031 1 1146 100 PHE CD1 C 131.36 0.1 1 1147 100 PHE CD2 C 131.36 0.1 1 1148 100 PHE CE1 C 130.60 0.1 1 1149 100 PHE CE2 C 130.60 0.1 1 1150 100 PHE N N 118.12 0.019 1 1151 101 GLN H H 7.64 0.005 1 1152 101 GLN HA H 3.90 0.009 1 1153 101 GLN HB2 H 2.17 0.002 1 1154 101 GLN HB3 H 2.17 0.002 1 1155 101 GLN HG2 H 2.36 0.002 1 1156 101 GLN HG3 H 2.36 0.002 1 1157 101 GLN HE21 H 6.73 0.002 2 1158 101 GLN HE22 H 7.76 0.002 2 1159 101 GLN C C 177.14 0.006 1 1160 101 GLN CA C 59.74 0.023 1 1161 101 GLN CB C 29.32 0.041 1 1162 101 GLN CG C 33.53 0.064 1 1163 101 GLN N N 122.04 0.035 1 1164 101 GLN NE2 N 116.10 0.010 1 1165 102 LYS H H 8.43 0.006 1 1166 102 LYS HA H 4.28 0.008 1 1167 102 LYS HB2 H 1.91 0.008 1 1168 102 LYS HB3 H 1.91 0.008 1 1169 102 LYS HG2 H 1.62 0.01 1 1170 102 LYS HG3 H 1.62 0.01 1 1171 102 LYS HD2 H 1.78 0.01 1 1172 102 LYS HD3 H 1.78 0.01 1 1173 102 LYS HE2 H 3.03 0.01 1 1174 102 LYS C C 180.64 0.013 1 1175 102 LYS CA C 59.66 0.024 1 1176 102 LYS CB C 31.67 0.073 1 1177 102 LYS CG C 25.56 0.1 1 1178 102 LYS CD C 29.18 0.1 1 1179 102 LYS CE C 42.24 0.1 1 1180 102 LYS N N 117.19 0.018 1 1181 103 LEU H H 7.59 0.010 1 1182 103 LEU HA H 4.29 0.012 1 1183 103 LEU HB2 H 1.94 0.004 2 1184 103 LEU HB3 H 2.10 0.052 2 1185 103 LEU HG H 1.79 0.007 1 1186 103 LEU HD1 H 0.89 0.015 2 1187 103 LEU HD2 H 1.06 0.016 2 1188 103 LEU C C 179.03 0.001 1 1189 103 LEU CA C 57.65 0.024 1 1190 103 LEU CB C 42.23 0.098 1 1191 103 LEU CG C 27.11 0.018 1 1192 103 LEU CD1 C 25.25 0.1 2 1193 103 LEU CD2 C 24.74 0.040 2 1194 103 LEU N N 119.50 0.033 1 1195 104 GLN H H 9.13 0.003 1 1196 104 GLN HA H 3.82 0.008 1 1197 104 GLN HB2 H 1.74 0.018 2 1198 104 GLN HB3 H 1.75 0.005 2 1199 104 GLN HG2 H 2.27 0.01 1 1200 104 GLN C C 179.00 0.004 1 1201 104 GLN CA C 60.26 0.1 1 1202 104 GLN CB C 27.40 0.025 1 1203 104 GLN N N 121.30 0.037 1 1204 105 ASP H H 8.82 0.007 1 1205 105 ASP HA H 4.61 0.003 1 1206 105 ASP HB2 H 2.75 0.012 2 1207 105 ASP HB3 H 2.89 0.003 2 1208 105 ASP C C 179.31 0.008 1 1209 105 ASP CA C 57.34 0.034 1 1210 105 ASP CB C 39.84 0.1 1 1211 105 ASP N N 119.67 0.025 1 1212 106 GLN H H 7.90 0.005 1 1213 106 GLN HA H 4.32 0.012 1 1214 106 GLN HB2 H 2.32 0.024 2 1215 106 GLN HB3 H 2.48 0.003 2 1216 106 GLN HG2 H 2.48 0.002 2 1217 106 GLN HG3 H 2.73 0.006 2 1218 106 GLN HE21 H 7.02 0.002 2 1219 106 GLN HE22 H 7.37 0.002 2 1220 106 GLN C C 180.04 0.002 1 1221 106 GLN CA C 59.48 0.059 1 1222 106 GLN CB C 28.71 0.023 1 1223 106 GLN CG C 34.37 0.1 1 1224 106 GLN N N 120.16 0.036 1 1225 106 GLN NE2 N 110.31 0.014 1 1226 107 ILE H H 8.41 0.013 1 1227 107 ILE HA H 4.22 0.010 1 1228 107 ILE HB H 2.40 0.014 1 1229 107 ILE HG12 H 1.55 0.005 2 1230 107 ILE HG13 H 1.88 0.007 2 1231 107 ILE HG2 H 1.45 0.008 1 1232 107 ILE HD1 H 0.84 0.009 1 1233 107 ILE C C 177.88 0.018 1 1234 107 ILE CA C 61.89 0.064 1 1235 107 ILE CB C 36.85 0.034 1 1236 107 ILE CG1 C 29.57 0.040 1 1237 107 ILE CG2 C 19.85 0.029 1 1238 107 ILE CD1 C 11.22 0.1 1 1239 107 ILE N N 121.77 0.051 1 1240 108 PHE H H 9.12 0.003 1 1241 108 PHE HA H 3.77 0.016 1 1242 108 PHE HB2 H 3.50 0.016 2 1243 108 PHE HB3 H 3.50 0.01 2 1244 108 PHE HD1 H 6.75 0.005 1 1245 108 PHE HD2 H 6.75 0.005 1 1246 108 PHE C C 177.04 0.002 1 1247 108 PHE CA C 62.53 0.1 1 1248 108 PHE CB C 39.25 0.043 1 1249 108 PHE CD1 C 131.76 0.1 1 1250 108 PHE CD2 C 131.76 0.1 1 1251 108 PHE N N 123.71 0.014 1 1252 109 ASN H H 8.25 0.008 1 1253 109 ASN HA H 4.39 0.01 1 1254 109 ASN HB2 H 2.99 0.004 1 1255 109 ASN HB3 H 2.99 0.004 1 1256 109 ASN HD21 H 7.09 0.002 2 1257 109 ASN HD22 H 7.63 0.003 2 1258 109 ASN C C 177.31 0.007 1 1259 109 ASN CA C 56.38 0.061 1 1260 109 ASN CB C 38.45 0.030 1 1261 109 ASN N N 117.16 0.022 1 1262 109 ASN ND2 N 112.40 0.019 1 1263 110 LEU H H 8.05 0.004 1 1264 110 LEU HA H 4.27 0.036 1 1265 110 LEU HB2 H 1.92 0.009 2 1266 110 LEU HB3 H 2.04 0.015 2 1267 110 LEU HG H 1.81 0.01 1 1268 110 LEU HD1 H 1.06 0.014 1 1269 110 LEU C C 181.18 0.005 1 1270 110 LEU CA C 57.98 0.096 1 1271 110 LEU CB C 42.10 0.064 1 1272 110 LEU CG C 27.37 0.1 1 1273 110 LEU CD1 C 24.63 0.1 1 1274 110 LEU N N 120.92 0.049 1 1275 111 MET H H 8.02 0.007 1 1276 111 MET HA H 4.34 0.018 1 1277 111 MET HB3 H 1.80 0.003 1 1278 111 MET HG2 H 2.77 0.01 1 1279 111 MET HE H 1.81 0.003 1 1280 111 MET C C 178.38 0.002 1 1281 111 MET CA C 59.35 0.027 1 1282 111 MET CB C 34.80 0.049 1 1283 111 MET CE C 16.11 0.030 1 1284 111 MET N N 116.83 0.029 1 1285 112 LYS H H 8.59 0.006 1 1286 112 LYS HA H 3.38 0.019 1 1287 112 LYS HB2 H 1.07 0.016 2 1288 112 LYS HB3 H 1.37 0.004 2 1289 112 LYS C C 177.43 0.004 1 1290 112 LYS CA C 60.14 0.091 1 1291 112 LYS CB C 32.80 0.008 1 1292 112 LYS N N 120.36 0.063 1 1293 113 TYR H H 7.44 0.005 1 1294 113 TYR HA H 4.63 0.011 1 1295 113 TYR HB2 H 2.95 0.011 2 1296 113 TYR HB3 H 3.40 0.004 2 1297 113 TYR HD1 H 7.40 0.015 1 1298 113 TYR HD2 H 7.40 0.015 1 1299 113 TYR HE1 H 6.90 0.01 1 1300 113 TYR HE2 H 6.90 0.01 1 1301 113 TYR C C 175.79 0.014 1 1302 113 TYR CA C 58.70 0.1 1 1303 113 TYR CB C 37.95 0.015 1 1304 113 TYR CD1 C 133.34 0.1 1 1305 113 TYR CD2 C 133.34 0.1 1 1306 113 TYR CE1 C 117.91 0.1 1 1307 113 TYR CE2 C 117.91 0.1 1 1308 113 TYR N N 111.18 0.026 1 1309 114 ASP H H 7.64 0.012 1 1310 114 ASP HA H 5.13 0.01 1 1311 114 ASP HB2 H 2.97 0.01 1 1312 114 ASP HB3 H 2.97 0.01 1 1313 114 ASP C C 175.72 0.016 1 1314 114 ASP CA C 55.59 0.033 1 1315 114 ASP CB C 42.23 0.023 1 1316 114 ASP N N 117.16 0.031 1 1317 115 SER H H 8.04 0.014 1 1318 115 SER HA H 4.08 0.008 1 1319 115 SER HB2 H 3.98 0.01 1 1320 115 SER HB3 H 3.98 0.01 1 1321 115 SER C C 176.85 0.1 1 1322 115 SER CA C 62.61 0.1 1 1323 115 SER CB C 64.77 0.1 1 1324 115 SER N N 116.88 0.036 1 1325 116 TYR H H 9.31 0.009 1 1326 116 TYR HA H 4.19 0.006 1 1327 116 TYR HB2 H 2.58 0.002 2 1328 116 TYR HB3 H 3.08 0.008 2 1329 116 TYR HD1 H 7.09 0.024 1 1330 116 TYR HD2 H 7.09 0.024 1 1331 116 TYR HE1 H 6.54 0.007 1 1332 116 TYR HE2 H 6.54 0.007 1 1333 116 TYR C C 175.78 0.013 1 1334 116 TYR CA C 60.50 0.172 1 1335 116 TYR CB C 37.97 0.055 1 1336 116 TYR CD1 C 130.66 0.1 1 1337 116 TYR CD2 C 130.66 0.1 1 1338 116 TYR CE1 C 117.27 0.019 1 1339 116 TYR CE2 C 117.27 0.019 1 1340 116 TYR N N 122.29 0.019 1 1341 117 SER H H 6.56 0.005 1 1342 117 SER HA H 3.66 0.014 1 1343 117 SER HB2 H 3.86 0.011 2 1344 117 SER HB3 H 3.87 0.01 2 1345 117 SER C C 177.94 0.001 1 1346 117 SER CA C 60.85 0.064 1 1347 117 SER CB C 62.72 0.050 1 1348 117 SER N N 110.43 0.027 1 1349 118 ARG H H 7.67 0.006 1 1350 118 ARG HA H 3.95 0.004 1 1351 118 ARG HB2 H 2.01 0.047 2 1352 118 ARG HB3 H 2.05 0.010 2 1353 118 ARG C C 180.02 0.1 1 1354 118 ARG CA C 59.72 0.037 1 1355 118 ARG CB C 30.43 0.041 1 1356 118 ARG N N 118.02 0.064 1 1357 119 PHE H H 8.70 0.004 1 1358 119 PHE HA H 3.01 0.014 1 1359 119 PHE HB3 H 2.70 0.007 1 1360 119 PHE HD1 H 6.66 0.015 1 1361 119 PHE HD2 H 6.66 0.015 1 1362 119 PHE HE1 H 6.67 0.008 1 1363 119 PHE HE2 H 6.67 0.008 1 1364 119 PHE C C 178.49 0.010 1 1365 119 PHE CA C 59.86 0.029 1 1366 119 PHE CB C 38.59 0.005 1 1367 119 PHE CD1 C 131.17 0.026 1 1368 119 PHE CD2 C 131.17 0.026 1 1369 119 PHE CE1 C 131.79 0.1 1 1370 119 PHE CE2 C 131.79 0.1 1 1371 119 PHE N N 125.07 0.078 1 1372 120 LEU H H 7.05 0.023 1 1373 120 LEU HA H 2.91 0.019 1 1374 120 LEU HB2 H 0.90 0.022 2 1375 120 LEU HB3 H 1.38 0.01 2 1376 120 LEU HG H 1.08 0.008 1 1377 120 LEU HD1 H -0.11 0.019 2 1378 120 LEU HD2 H 0.30 0.009 2 1379 120 LEU C C 176.47 0.012 1 1380 120 LEU CA C 55.92 0.1 1 1381 120 LEU CB C 40.64 0.025 1 1382 120 LEU CD1 C 24.70 0.057 2 1383 120 LEU CD2 C 20.65 0.018 2 1384 120 LEU N N 117.08 0.050 1 1385 121 LYS H H 6.79 0.021 1 1386 121 LYS HA H 4.37 0.009 1 1387 121 LYS HB2 H 1.60 0.013 2 1388 121 LYS HB3 H 2.04 0.005 2 1389 121 LYS HE2 H 2.93 0.01 1 1390 121 LYS C C 176.38 0.002 1 1391 121 LYS CA C 54.72 0.014 1 1392 121 LYS CB C 32.70 0.073 1 1393 121 LYS CG C 24.87 0.1 1 1394 121 LYS CD C 29.52 0.1 1 1395 121 LYS CE C 42.10 0.1 1 1396 121 LYS N N 114.25 0.096 1 1397 122 SER H H 7.68 0.011 1 1398 122 SER HA H 4.51 0.013 1 1399 122 SER HB2 H 4.11 0.01 1 1400 122 SER HB3 H 4.11 0.01 1 1401 122 SER C C 175.00 0.011 1 1402 122 SER CA C 58.30 0.078 1 1403 122 SER CB C 66.31 0.001 1 1404 122 SER N N 117.11 0.089 1 1405 123 ASP H H 9.02 0.013 1 1406 123 ASP HA H 4.41 0.015 1 1407 123 ASP HB2 H 2.70 0.01 2 1408 123 ASP HB3 H 2.71 0.012 2 1409 123 ASP C C 178.22 0.003 1 1410 123 ASP CA C 56.84 0.053 1 1411 123 ASP CB C 40.20 0.011 1 1412 123 ASP N N 121.93 0.079 1 1413 124 LEU H H 7.75 0.024 1 1414 124 LEU HA H 4.14 0.011 1 1415 124 LEU HB2 H 1.62 0.021 2 1416 124 LEU HB3 H 1.92 0.025 2 1417 124 LEU HG H 1.79 0.015 1 1418 124 LEU HD1 H 1.18 0.005 2 1419 124 LEU HD2 H 1.06 0.017 2 1420 124 LEU C C 178.20 0.1 1 1421 124 LEU CA C 57.60 0.036 1 1422 124 LEU CB C 42.70 0.027 1 1423 124 LEU CG C 27.51 0.032 1 1424 124 LEU CD1 C 25.24 0.099 2 1425 124 LEU CD2 C 24.76 0.020 2 1426 124 LEU N N 119.29 0.061 1 1427 125 PHE H H 7.37 0.005 1 1428 125 PHE HA H 4.17 0.006 1 1429 125 PHE HB3 H 2.75 0.005 1 1430 125 PHE HD1 H 7.04 0.003 1 1431 125 PHE HD2 H 7.04 0.003 1 1432 125 PHE HE1 H 6.93 0.01 1 1433 125 PHE HE2 H 6.93 0.01 1 1434 125 PHE HZ H 7.19 0.018 1 1435 125 PHE C C 176.78 0.002 1 1436 125 PHE CA C 59.99 0.100 1 1437 125 PHE CB C 40.06 0.013 1 1438 125 PHE CD1 C 132.03 0.027 1 1439 125 PHE CD2 C 132.03 0.027 1 1440 125 PHE N N 117.47 0.024 1 1441 126 LEU H H 8.12 0.009 1 1442 126 LEU HA H 3.84 0.007 1 1443 126 LEU HB2 H 1.43 0.013 2 1444 126 LEU HB3 H 1.70 0.01 2 1445 126 LEU HD1 H 0.82 0.012 2 1446 126 LEU HD2 H 0.89 0.008 2 1447 126 LEU C C 179.05 0.001 1 1448 126 LEU CA C 56.68 0.061 1 1449 126 LEU CB C 42.02 0.030 1 1450 126 LEU CG C 26.99 0.1 1 1451 126 LEU CD1 C 25.47 0.038 2 1452 126 LEU CD2 C 22.91 0.104 2 1453 126 LEU N N 118.45 0.028 1 1454 127 LYS H H 8.34 0.045 1 1455 127 LYS HA H 4.16 0.014 1 1456 127 LYS HB2 H 1.81 0.01 1 1457 127 LYS HB3 H 1.81 0.01 1 1458 127 LYS HG2 H 0.86 0.011 2 1459 127 LYS HG3 H 0.88 0.01 2 1460 127 LYS HD2 H 1.60 0.01 1 1461 127 LYS HD3 H 1.60 0.01 1 1462 127 LYS HE2 H 2.94 0.01 1 1463 127 LYS HE3 H 2.94 0.01 1 1464 127 LYS C C 177.60 0.003 1 1465 127 LYS CA C 57.18 0.041 1 1466 127 LYS CB C 32.20 0.011 1 1467 127 LYS CG C 25.25 0.024 1 1468 127 LYS CD C 28.93 0.1 1 1469 127 LYS CE C 42.20 0.1 1 1470 127 LYS N N 118.99 0.064 1 1471 128 HIS H H 7.69 0.002 1 1472 128 HIS HA H 4.42 0.01 1 1473 128 HIS HB2 H 3.05 0.004 2 1474 128 HIS HB3 H 3.06 0.01 2 1475 128 HIS C C 175.96 0.003 1 1476 128 HIS CA C 57.30 0.035 1 1477 128 HIS CB C 30.14 0.074 1 1478 128 HIS CD2 C 119.47 0.1 1 1479 128 HIS N N 120.01 0.015 1 1480 129 LYS H H 8.18 0.035 1 1481 129 LYS HB3 H 2.16 0.01 1 1482 129 LYS C C 177.18 0.013 1 1483 129 LYS CA C 57.29 0.031 1 1484 129 LYS CB C 32.77 0.044 1 1485 129 LYS CG C 24.50 0.1 1 1486 129 LYS CD C 29.67 0.1 1 1487 129 LYS CE C 42.03 0.1 1 1488 129 LYS N N 122.09 0.032 1 1489 130 ARG H H 8.24 0.003 1 1490 130 ARG HA H 4.23 0.003 1 1491 130 ARG HB2 H 1.83 0.01 2 1492 130 ARG HB3 H 1.84 0.005 2 1493 130 ARG HG2 H 1.61 0.01 2 1494 130 ARG HG3 H 1.67 0.01 2 1495 130 ARG HD2 H 3.16 0.004 2 1496 130 ARG HD3 H 3.16 0.001 2 1497 130 ARG C C 177.81 0.020 1 1498 130 ARG CA C 57.31 0.023 1 1499 130 ARG CB C 30.35 0.005 1 1500 130 ARG CG C 27.29 0.1 1 1501 130 ARG CD C 43.45 0.1 1 1502 130 ARG N N 120.81 0.043 1 1503 131 THR H H 8.04 0.003 1 1504 131 THR HA H 4.16 0.008 1 1505 131 THR HB H 4.24 0.01 1 1506 131 THR HG2 H 1.22 0.004 1 1510 131 THR CG2 C 21.70 0.1 1 1511 131 THR N N 114.62 0.060 1 1512 132 GLU H H 8.22 0.027 1 stop_ save_