data_6655 #Corrected using PDB structure: 1ZU1A # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.05 0.02 0.20 -0.39 -1.20 -0.05 # #bmr6655.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6655.str file): #HA CA CB CO N HN #N/A +0.11 +0.11 -0.39 -1.20 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.12 +/-0.16 +/-0.17 +/-0.33 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.858 0.974 0.994 0.784 0.817 0.513 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.147 0.696 0.901 0.895 1.810 0.295 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the N-terminal Zinc Fingers of the Xenopus laevis double stranded RNA binding protein ZFa ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wright Peter E. . 2 Moller Heiko M. . 3 Martinez-Yamout Maria A. . 4 Dyson H. Jane . stop_ _BMRB_accession_number 6655 _BMRB_flat_file_name bmr6655.str _Entry_type new _Submission_date 2005-06-06 _Accession_date 2005-06-06 _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" 699 "13C chemical shifts" 528 "15N chemical shifts" 141 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure of the N-terminal Zinc Fingers of the Xenopus laevis double-stranded RNA-binding Protein ZFa. ; _Citation_status published _Citation_type journal _PubMed_ID 16051273 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moller Heiko M. . 2 Martinez-Yamout Maria A. . 3 Dyson H. Jane . 4 Wright Peter E. . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_volume 351 _Journal_issue 4 _Page_first 718 _Page_last 730 _Year 2005 loop_ _Keyword NMR helix-loop-helix helix-turn-helix PAG608 JAZ wig-1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "Zinc finger domains 1 and 2 of dsRBP-ZFa" _Abbreviation_common "Zinc finger domains 1 and 2 of dsRBP-ZFa" loop_ _Mol_system_component_name _Mol_label dsRBP-ZFa $zinc_finger_protein "Zinc ion, I" $ZN_2+ "Zinc ion, II" $ZN_2+ stop_ _System_molecular_weight 14176.8 _System_physical_state native _System_oligomer_state "protein-ligand system" _System_paramagnetic no _System_thiol_state "other bound and free" loop_ _Biological_function "dsRNA binding" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1ZU1 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_zinc_finger_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common dsRBP-ZFa _Name_variant DsRBP-ZFa _Abbreviation_common DsRBP-ZFa _Molecular_mass 14048.8 _Mol_thiol_state "other bound and free" loop_ _Biological_function "dsRNA binding" stop_ _Details ; Formula weight is 14048.8 without zinc and 14176.8 with two zinc ions bound. Finerty, P. J. & Bass, B. L. (1997), J. Mol. Biol. 271, 195-208. ; ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; ADEFGNGDALDLPVGKDAVN SLIRENSHIFSDTQCKVCSA VLISESQKLAHYQSRKHANK VRRYMAINQGEDSVPAKKFK AAPAEISDGEDRSKCCPVCN MTFSSPVVAESHYIGKTHIK NLRLREQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ALA 2 3 ASP 3 4 GLU 4 5 PHE 5 6 GLY 6 7 ASN 7 8 GLY 8 9 ASP 9 10 ALA 10 11 LEU 11 12 ASP 12 13 LEU 13 14 PRO 14 15 VAL 15 16 GLY 16 17 LYS 17 18 ASP 18 19 ALA 19 20 VAL 20 21 ASN 21 22 SER 22 23 LEU 23 24 ILE 24 25 ARG 25 26 GLU 26 27 ASN 27 28 SER 28 29 HIS 29 30 ILE 30 31 PHE 31 32 SER 32 33 ASP 33 34 THR 34 35 GLN 35 36 CYS 36 37 LYS 37 38 VAL 38 39 CYS 39 40 SER 40 41 ALA 41 42 VAL 42 43 LEU 43 44 ILE 44 45 SER 45 46 GLU 46 47 SER 47 48 GLN 48 49 LYS 49 50 LEU 50 51 ALA 51 52 HIS 52 53 TYR 53 54 GLN 54 55 SER 55 56 ARG 56 57 LYS 57 58 HIS 58 59 ALA 59 60 ASN 60 61 LYS 61 62 VAL 62 63 ARG 63 64 ARG 64 65 TYR 65 66 MET 66 67 ALA 67 68 ILE 68 69 ASN 69 70 GLN 70 71 GLY 71 72 GLU 72 73 ASP 73 74 SER 74 75 VAL 75 76 PRO 76 77 ALA 77 78 LYS 78 79 LYS 79 80 PHE 80 81 LYS 81 82 ALA 82 83 ALA 83 84 PRO 84 85 ALA 85 86 GLU 86 87 ILE 87 88 SER 88 89 ASP 89 90 GLY 90 91 GLU 91 92 ASP 92 93 ARG 93 94 SER 94 95 LYS 95 96 CYS 96 97 CYS 97 98 PRO 98 99 VAL 99 100 CYS 100 101 ASN 101 102 MET 102 103 THR 103 104 PHE 104 105 SER 105 106 SER 106 107 PRO 107 108 VAL 108 109 VAL 109 110 ALA 110 111 GLU 111 112 SER 112 113 HIS 113 114 TYR 114 115 ILE 115 116 GLY 116 117 LYS 117 118 THR 118 119 HIS 119 120 ILE 120 121 LYS 121 122 ASN 122 123 LEU 123 124 ARG 124 125 LEU 125 126 ARG 126 127 GLU 127 128 GLN stop_ _Sequence_homology_query_date 2006-01-30 _Sequence_homology_query_revised_last_date 2005-12-19 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 1ZU1 "A Chain A, Solution Structure Of TheN-Terminal Zinc Fingers Of The Xenopus Laevis DoubleStranded Rna Binding Protein Zfa" 100.00 127 100 100 10e-69 GenBank AAC60260.1 "dsRBP-ZFa [Xenopus laevis]" 24.24 524 100 100 10e-69 GenBank AAH41713.1 "Jaz-prov protein [Xenopus laevis]" 24.24 524 100 100 10e-69 GenBank AAI10727.1 "Unknown (protein for IMAGE:7979168)[Xenopus laevis]" 23.35 544 99 100 2e-68 stop_ save_ ############# # Ligands # ############# save_ZN_2+ _Saveframe_category ligand _Mol_type non-polymer _Name_common 'ZINC (II) ION' _Abbreviation_common Zn _Name_IUPAC . _BMRB_code ZN_2+ _PDB_code ZN _Mol_empirical_formula ZN1 _Mol_charge 2+ _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN ? 2+ ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination dsRBP-ZFa 36 CYS SG "Zinc ion, I" ? ? ZN single coordination dsRBP-ZFa 39 CYS SG "Zinc ion, I" ? ? ZN single coordination dsRBP-ZFa 52 HIS NE2 "Zinc ion, I" ? ? ZN single coordination dsRBP-ZFa 58 HIS ND1 "Zinc ion, I" ? ? ZN single coordination dsRBP-ZFa 97 CYS SG "Zinc ion, II" ? ? ZN single coordination dsRBP-ZFa 100 CYS SG "Zinc ion, II" ? ? ZN single coordination dsRBP-ZFa 113 HIS NE2 "Zinc ion, II" ? ? ZN single coordination dsRBP-ZFa 119 HIS ND1 "Zinc ion, II" ? ? ZN stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $zinc_finger_protein "Xenopus Laevis" 8355 Eukaryota Metazoa Xenopus laevis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Vendor_name $zinc_finger_protein "recombinant technology" "E. coli" ? ? ? "T7 expression vector" pET21a Novagen stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-dsRBP-ZFa _Saveframe_category sample _Sample_type solution _Details "Uniformly 15N-labeled protein in H2O/D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $zinc_finger_protein 1 mM "[U-98% 15N]" $ZN_2+ 2 mM ? H2O 95 % ? D2O 5 % ? NaCl 100 mM ? Tris 25 mM ? DTT 2 mM ? stop_ save_ save_15N-13C-H2O-dsRBP-ZFa _Saveframe_category sample _Sample_type solution _Details "Uniformly 15N/13C-labeled protein in H2O/D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $zinc_finger_protein 1 mM "[U-98% 15N; U-98% 13C]" $ZN_2+ 2 mM ? H2O 95 % ? D2O 5 % ? NaCl 100 mM ? Tris 25 mM ? DTT 2 mM ? stop_ save_ save_15N-13C-D2O-dsRBP-ZFa _Saveframe_category sample _Sample_type solution _Details "Uniformly 15N/13C-labeled protein in D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $zinc_finger_protein 1 mM "[U-98% 15N; U-98% 13C]" $ZN_2+ 2 mM ? D2O 100 % ? NaCl 100 mM ? Tris 25 mM ? DTT 2 mM ? stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Saveframe_category software _Name NMRPIPE _Version 2.3 loop_ _Vendor _Address _Electronic_address NIH ? ? stop_ loop_ _Task processing stop_ _Details ; Delaglio, F., Grzesiek, S., Vuister, G. W., Guang, Z., Pfeifer, J., & Bax, A. (1995), J. Biomol. NMR 6, 277-293. ; save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker ? ? stop_ loop_ _Task acquisition stop_ _Details "versions 2.1 to 3.5 were used." save_ save_NMRVIEW _Saveframe_category software _Name NMRVIEW _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'One moon scientific' ? ? stop_ loop_ _Task analysis stop_ _Details ; Johnson, B. A. & Blevins, R. A. (1994), J. Biomol. NMR 4, 604-613. ; save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.5 loop_ _Vendor _Address _Electronic_address "L.A. Systems" ? ? stop_ loop_ _Task analysis stop_ _Details ; Herrmann, T., Guntert, P., & Wuthrich, K. (2002), J. Mol. Biol. 319, 209-227. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DRX600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ save_Bruker_DMX750 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 save_ save_Bruker_Avance900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H15N HSQC 3D 1H15N TOCSY HSQC 3D 1H15N NOESY HSQC 1H15N 2J HMQC 3D HNHA 1H13C HSQC 3D HNCACB 3D CBCACONH 3D HNCO 3D HCCH COSY 3D HCCH TOCSY 3D 1H13C NOESY HSQC 3D HACAHB COSY 13C13CO SED CT HSQC 13C15N SED CT HSQC 3D HBHACBCACONH ; save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $15N-dsRBP-ZFa _Details ; Bodenhausen, G., Ruben, D. J., (1980), Chem. Phys. Lett. 69, 185-9. ; save_ save_3D_1H15N_TOCSY_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 3D_1H15N_TOCSY_HSQC _Sample_label $15N-dsRBP-ZFa _Details ; Fesik, S. W. & Zuiderweg, E. R. P. (1988), J. Magn. Reson. 78, 588-593. ; save_ save_3D_1H15N_NOESY_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 3D_1H15N_NOESY_HSQC _Sample_label $15N-dsRBP-ZFa _Details ; Fesik, S. W. & Zuiderweg, E. R. P. (1988), J. Magn. Reson. 78, 588-593. ; save_ save_3D_1H13C_NOESY_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 3D_1H13C_NOESY_HSQC _Sample_label $15N-13C-D2O-dsRBP-ZFa _Details ; Fesik, S. W. & Zuiderweg, E. R. P. (1988), J. Magn. Reson. 78, 588-593. ; save_ save_1H15N_2J_HMQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_2J_HMQC _Sample_label $15N-dsRBP-ZFa _Details ; Pelton, J. G., Torchia, D. A., Meadow, N. D., & Roseman, S. (1993), Protein Sci. 2, 543-558. ; save_ save_3D_HNHA _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNHA _Sample_label $15N-dsRBP-ZFa _Details ; Vuister, G. W. & Bax, A. (1993), J. Am. Chem. Soc. 115, 7772-7777. ; save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCACB _Sample_label $15N-13C-H2O-dsRBP-ZFa _Details ; Wittekind, M. & Mueller, L. (1993), J. Magn. Reson. 101, 201-205. ; save_ save_1H13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_HSQC _Sample_label $15N-13C-D2O-dsRBP-ZFa _Details ; Bodenhausen, G., Ruben, D. J., (1980), Chem. Phys. Lett. 69, 185-9. ; save_ save_3D_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name 3D_CBCACONH _Sample_label $15N-13C-H2O-dsRBP-ZFa _Details ; Grzesiek, S. & Bax, A. (1992), J. Am. Chem. Soc. 114, 6291-6293. ; save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCO _Sample_label $15N-13C-H2O-dsRBP-ZFa _Details ; Kay, L. E., Ikura, M., Tschudin, R., and Bax, A., (1989), J. Magn. Reson. 89, 496-514. ; save_ save_3D_HCCH_COSY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HCCH_COSY _Sample_label $15N-13C-D2O-dsRBP-ZFa _Details ; Bax, A., Clore, G. M., & Gronenborn, A. M. (1990), J. Magn. Reson. 88, 425-431. ; save_ save_3D_HCCH_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HCCH_TOCSY _Sample_label $15N-13C-D2O-dsRBP-ZFa _Details ; Gehring, K. & Ekiel, I. (1998), J. Magn. Reson. 135, 185-193. ; save_ save_3D_HACAHB_COSY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HACAHB_COSY _Sample_label $15N-13C-D2O-dsRBP-ZFa _Details ; Grzesiek, S., Kuboniwa, H., Hinck, A. P., & Bax, A. (1995), J. Am. Chem. Soc. 117, 5312-5315. ; save_ save_13C13CO_SED_CT_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 13C13CO_SED_CT_HSQC _Sample_label $15N-13C-D2O-dsRBP-ZFa _Details ; Grzesiek, S., Vuister, G. W., & Bax, A. (1993), J. Biomol. NMR 3, 487-493. ; save_ save_13C15N_SED_CT_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 13C15N_SED_CT_HSQC _Sample_label $15N-13C-D2O-dsRBP-ZFa _Details ; Vuister, G. W., Wang, A. C., & Bax, A. (1993), J. Am. Chem. Soc. 115, 5334-5335. ; save_ save_3D_HBHACBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HBHACBCACONH _Sample_label $15N-13C-H2O-dsRBP-ZFa _Details ; Grzesiek, S. & Bax, A. (1993), J. Biomol. NMR 3, 185-204. ; save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 0.1 pH temperature 298 0.5 K "ionic strength" 0.1 0.005 M 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 direct external cylindrical . parallel 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_ _Software_label $NMRPIPE $XWINNMR $NMRVIEW $CYANA stop_ loop_ _Experiment_label $1H15N_HSQC $3D_1H15N_TOCSY_HSQC $3D_1H15N_NOESY_HSQC $3D_1H13C_NOESY_HSQC $1H15N_2J_HMQC $3D_HNHA $1H13C_HSQC $3D_HNCACB $3D_CBCACONH $3D_HNCO $3D_HCCH_COSY $3D_HCCH_TOCSY $3D_HACAHB_COSY $13C13CO_SED_CT_HSQC $13C15N_SED_CT_HSQC $3D_HBHACBCACONH stop_ loop_ _Sample_label $15N-dsRBP-ZFa $15N-13C-D2O-dsRBP-ZFa $15N-13C-H2O-dsRBP-ZFa stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name dsRBP-ZFa loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 ALA HA H 4.15 0.005 1 2 1 ALA HB H 1.54 0.005 1 3 1 ALA C C 179.86 0.12 1 4 1 ALA CA C 51.78 0.12 1 5 1 ALA CB C 19.38 0.12 1 6 2 ASP H H 8.47 0.005 1 7 2 ASP HA H 4.65 0.005 1 8 2 ASP HB2 H 2.71 0.005 1 9 2 ASP C C 175.79 0.12 1 10 2 ASP CA C 54.43 0.12 1 11 2 ASP CB C 41.27 0.12 1 12 2 ASP N N 119.96 0.12 1 13 3 GLU H H 8.68 0.005 1 14 3 GLU HA H 4.20 0.005 1 15 3 GLU HB2 H 1.88 0.005 2 16 3 GLU HB3 H 1.82 0.005 2 17 3 GLU HG2 H 2.06 0.005 2 18 3 GLU HG3 H 2.01 0.005 2 19 3 GLU C C 175.99 0.12 1 20 3 GLU CA C 57.28 0.12 1 21 3 GLU CB C 29.99 0.12 1 22 3 GLU CG C 36.08 0.12 1 23 3 GLU N N 119.92 0.12 1 24 4 PHE H H 8.35 0.005 1 25 4 PHE HA H 4.68 0.005 1 26 4 PHE HB2 H 3.28 0.005 1 27 4 PHE HB3 H 3.04 0.005 1 28 4 PHE HD1 H 7.28 0.005 1 29 4 PHE HE1 H 7.38 0.005 1 30 4 PHE HZ H 7.33 0.005 1 31 4 PHE C C 176.04 0.12 1 32 4 PHE CA C 57.78 0.12 1 33 4 PHE CB C 39.54 0.12 1 34 4 PHE CD1 C 132.01 0.12 1 35 4 PHE CE1 C 131.54 0.12 1 36 4 PHE CZ C 129.94 0.12 1 37 4 PHE N N 118.90 0.12 1 38 5 GLY H H 8.31 0.005 1 39 5 GLY HA2 H 4.03 0.005 2 40 5 GLY HA3 H 3.94 0.005 2 41 5 GLY C C 173.72 0.12 1 42 5 GLY CA C 45.51 0.12 1 43 5 GLY N N 108.62 0.12 1 44 6 ASN H H 8.44 0.005 1 45 6 ASN HA H 4.79 0.005 1 46 6 ASN HB2 H 2.89 0.005 2 47 6 ASN HB3 H 2.85 0.005 2 48 6 ASN HD21 H 7.74 0.005 2 49 6 ASN HD22 H 6.97 0.005 2 50 6 ASN C C 175.62 0.12 1 51 6 ASN CA C 53.32 0.12 1 52 6 ASN CB C 39.13 0.12 1 53 6 ASN N N 117.70 0.12 1 54 6 ASN ND2 N 113.23 0.12 1 55 7 GLY H H 8.55 0.005 1 56 7 GLY HA2 H 4.01 0.005 1 57 7 GLY C C 173.70 0.12 1 58 7 GLY CA C 45.52 0.12 1 59 7 GLY N N 108.45 0.12 1 60 8 ASP H H 8.24 0.005 1 61 8 ASP HA H 4.66 0.005 1 62 8 ASP HB2 H 2.69 0.005 1 63 8 ASP C C 175.72 0.12 1 64 8 ASP CA C 54.40 0.12 1 65 8 ASP CB C 41.67 0.12 1 66 8 ASP N N 119.31 0.12 1 67 9 ALA H H 8.25 0.005 1 68 9 ALA HA H 4.33 0.005 1 69 9 ALA HB H 1.41 0.005 1 70 9 ALA C C 177.12 0.12 1 71 9 ALA CA C 52.55 0.12 1 72 9 ALA CB C 19.13 0.12 1 73 9 ALA N N 122.61 0.12 1 74 10 LEU H H 8.15 0.005 1 75 10 LEU HA H 4.36 0.005 1 76 10 LEU HB2 H 1.66 0.005 2 77 10 LEU HB3 H 1.57 0.005 2 78 10 LEU HG H 1.66 0.005 1 79 10 LEU HD1 H 0.96 0.005 2 80 10 LEU HD2 H 0.89 0.005 2 81 10 LEU C C 176.43 0.12 1 82 10 LEU CA C 55.03 0.12 1 83 10 LEU CB C 42.64 0.12 1 84 10 LEU CG C 27.12 0.12 1 85 10 LEU CD1 C 25.37 0.12 2 86 10 LEU CD2 C 23.65 0.12 2 87 10 LEU N N 119.66 0.12 1 88 11 ASP H H 8.38 0.005 1 89 11 ASP HA H 4.64 0.005 1 90 11 ASP HB2 H 2.69 0.005 2 91 11 ASP HB3 H 2.64 0.005 2 92 11 ASP C C 175.08 0.12 1 93 11 ASP CA C 54.11 0.12 1 94 11 ASP CB C 41.25 0.12 1 95 11 ASP N N 119.86 0.12 1 96 12 LEU H H 7.96 0.005 1 97 12 LEU HA H 4.69 0.005 1 98 12 LEU HB2 H 1.62 0.005 2 99 12 LEU HB3 H 1.50 0.005 2 100 12 LEU HG H 1.66 0.005 1 101 12 LEU HD1 H 0.94 0.005 2 102 12 LEU HD2 H 0.82 0.005 2 103 12 LEU CA C 52.66 0.12 1 104 12 LEU CB C 41.64 0.12 1 105 12 LEU CG C 27.47 0.12 1 106 12 LEU CD1 C 25.47 0.12 2 107 12 LEU CD2 C 23.94 0.12 2 108 12 LEU N N 121.63 0.12 1 109 13 PRO HA H 4.49 0.005 1 110 13 PRO HB2 H 2.10 0.005 2 111 13 PRO HB3 H 1.68 0.005 2 112 13 PRO HG2 H 2.11 0.005 2 113 13 PRO HG3 H 2.00 0.005 2 114 13 PRO HD2 H 3.87 0.005 2 115 13 PRO HD3 H 3.79 0.005 2 116 13 PRO C C 176.09 0.12 1 117 13 PRO CA C 62.81 0.12 1 118 13 PRO CB C 31.99 0.12 1 119 13 PRO CG C 27.94 0.12 1 120 13 PRO CD C 50.56 0.12 1 121 14 VAL H H 8.18 0.005 1 122 14 VAL HA H 4.26 0.005 1 123 14 VAL HB H 2.01 0.005 1 124 14 VAL HG1 H 0.94 0.005 2 125 14 VAL HG2 H 0.96 0.005 2 126 14 VAL C C 176.12 0.12 1 127 14 VAL CA C 62.19 0.12 1 128 14 VAL CB C 33.68 0.12 1 129 14 VAL CG1 C 21.31 0.12 2 130 14 VAL CG2 C 20.74 0.12 2 131 14 VAL N N 119.45 0.12 1 132 15 GLY H H 8.39 0.005 1 133 15 GLY HA2 H 4.38 0.005 2 134 15 GLY HA3 H 3.88 0.005 2 135 15 GLY C C 173.02 0.12 1 136 15 GLY CA C 44.17 0.12 1 137 15 GLY N N 112.50 0.12 1 138 16 LYS H H 8.39 0.005 1 139 16 LYS HA H 3.81 0.005 1 140 16 LYS HB2 H 1.82 0.005 2 141 16 LYS HB3 H 1.88 0.005 2 142 16 LYS HG2 H 1.48 0.005 2 143 16 LYS HG3 H 1.43 0.005 2 144 16 LYS HD2 H 1.77 0.005 2 145 16 LYS HD3 H 1.73 0.005 2 146 16 LYS HE2 H 2.98 0.005 1 147 16 LYS CA C 59.85 0.12 1 148 16 LYS CB C 32.74 0.12 1 149 16 LYS CG C 24.60 0.12 1 150 16 LYS CD C 29.41 0.12 1 151 16 LYS CE C 42.10 0.12 1 152 16 LYS N N 117.90 0.12 1 153 17 ASP H H 8.45 0.005 1 154 17 ASP HA H 4.47 0.005 1 155 17 ASP HB2 H 2.72 0.005 1 156 17 ASP HB3 H 2.63 0.005 1 157 17 ASP C C 178.32 0.12 1 158 17 ASP CA C 57.59 0.12 1 159 17 ASP CB C 39.97 0.12 1 160 17 ASP N N 117.97 0.12 1 161 18 ALA H H 8.29 0.005 1 162 18 ALA HA H 4.18 0.005 1 163 18 ALA HB H 1.44 0.005 1 164 18 ALA C C 180.53 0.12 1 165 18 ALA CA C 54.71 0.12 1 166 18 ALA CB C 18.87 0.12 1 167 18 ALA N N 122.46 0.12 1 168 19 VAL H H 7.97 0.005 1 169 19 VAL HA H 3.41 0.005 1 170 19 VAL HB H 2.08 0.005 1 171 19 VAL HG1 H 0.99 0.005 1 172 19 VAL HG2 H 0.81 0.005 1 173 19 VAL C C 176.21 0.12 1 174 19 VAL CA C 66.74 0.12 1 175 19 VAL CB C 31.68 0.12 1 176 19 VAL CG1 C 24.04 0.12 1 177 19 VAL CG2 C 22.96 0.12 1 178 19 VAL N N 118.47 0.12 1 179 20 ASN H H 8.51 0.005 1 180 20 ASN HA H 4.48 0.005 1 181 20 ASN HB2 H 2.94 0.005 2 182 20 ASN HB3 H 2.76 0.005 2 183 20 ASN HD21 H 7.73 0.005 2 184 20 ASN HD22 H 7.17 0.005 2 185 20 ASN C C 178.36 0.12 1 186 20 ASN CA C 56.01 0.12 1 187 20 ASN CB C 37.15 0.12 1 188 20 ASN N N 117.10 0.12 1 189 20 ASN ND2 N 111.95 0.12 1 190 21 SER H H 8.23 0.005 1 191 21 SER HA H 4.23 0.005 1 192 21 SER HB2 H 4.00 0.005 2 193 21 SER HB3 H 3.95 0.005 2 194 21 SER C C 174.82 0.12 1 195 21 SER CA C 62.01 0.12 1 196 21 SER CB C 62.76 0.12 1 197 21 SER N N 115.56 0.12 1 198 22 LEU H H 7.66 0.005 1 199 22 LEU HA H 4.15 0.005 1 200 22 LEU HB2 H 1.90 0.005 2 201 22 LEU HB3 H 1.76 0.005 2 202 22 LEU HG H 1.82 0.005 1 203 22 LEU HD1 H 0.96 0.005 2 204 22 LEU HD2 H 0.80 0.005 2 205 22 LEU C C 179.48 0.12 1 206 22 LEU CA C 58.27 0.12 1 207 22 LEU CB C 42.29 0.12 1 208 22 LEU CG C 26.41 0.12 1 209 22 LEU CD1 C 24.89 0.12 2 210 22 LEU CD2 C 25.83 0.12 2 211 22 LEU N N 121.97 0.12 1 212 23 ILE H H 7.80 0.005 1 213 23 ILE HA H 3.64 0.005 1 214 23 ILE HB H 1.71 0.005 1 215 23 ILE HG12 H 0.14 0.005 2 216 23 ILE HG13 H 1.22 0.005 2 217 23 ILE HG2 H 0.76 0.005 1 218 23 ILE HD1 H 0.57 0.005 1 219 23 ILE C C 176.99 0.12 1 220 23 ILE CA C 65.46 0.12 1 221 23 ILE CB C 38.71 0.12 1 222 23 ILE CG1 C 28.99 0.12 1 223 23 ILE CG2 C 16.99 0.12 1 224 23 ILE CD1 C 15.29 0.12 1 225 23 ILE N N 118.36 0.12 1 226 24 ARG H H 7.77 0.005 1 227 24 ARG HA H 4.09 0.005 1 228 24 ARG HB2 H 2.01 0.005 1 229 24 ARG HG2 H 1.81 0.005 1 230 24 ARG HG3 H 1.72 0.005 1 231 24 ARG HD2 H 3.28 0.005 1 232 24 ARG C C 178.89 0.12 1 233 24 ARG CA C 59.11 0.12 1 234 24 ARG CB C 30.40 0.12 1 235 24 ARG CG C 27.72 0.12 1 236 24 ARG CD C 43.43 0.12 1 237 24 ARG N N 116.56 0.12 1 238 25 GLU H H 8.06 0.005 1 239 25 GLU HA H 4.32 0.005 1 240 25 GLU HB2 H 2.23 0.005 2 241 25 GLU HB3 H 2.10 0.005 2 242 25 GLU HG2 H 2.52 0.005 2 243 25 GLU HG3 H 2.44 0.005 2 244 25 GLU C C 176.15 0.12 1 245 25 GLU CA C 57.47 0.12 1 246 25 GLU CB C 30.51 0.12 1 247 25 GLU CG C 36.61 0.12 1 248 25 GLU N N 114.65 0.12 1 249 26 ASN H H 7.66 0.005 1 250 26 ASN HA H 5.34 0.005 1 251 26 ASN HB2 H 2.71 0.005 1 252 26 ASN HB3 H 2.22 0.005 1 253 26 ASN HD21 H 7.41 0.005 2 254 26 ASN HD22 H 8.23 0.005 2 255 26 ASN C C 175.56 0.12 1 256 26 ASN CA C 52.40 0.12 1 257 26 ASN CB C 40.89 0.12 1 258 26 ASN N N 118.15 0.12 1 259 26 ASN ND2 N 116.62 0.12 1 260 27 SER H H 8.12 0.005 1 261 27 SER HA H 4.90 0.005 1 262 27 SER HB2 H 4.19 0.005 2 263 27 SER HB3 H 4.17 0.005 2 264 27 SER C C 174.54 0.12 1 265 27 SER CA C 61.34 0.12 1 266 27 SER CB C 63.65 0.12 1 267 27 SER N N 116.03 0.12 1 268 28 HIS H H 9.11 0.005 1 269 28 HIS HA H 4.63 0.005 1 270 28 HIS HB2 H 3.21 0.005 2 271 28 HIS HB3 H 3.11 0.005 2 272 28 HIS HD2 H 7.11 0.005 1 273 28 HIS HE1 H 8.13 0.005 1 274 28 HIS C C 175.82 0.12 1 275 28 HIS CA C 57.70 0.12 1 276 28 HIS CB C 29.79 0.12 1 277 28 HIS CD2 C 118.80 0.12 1 278 28 HIS CE1 C 139.09 0.12 1 279 28 HIS N N 118.72 0.12 1 280 28 HIS ND1 N 240.61 0.12 1 281 28 HIS NE2 N 168.43 0.12 1 282 29 ILE H H 6.99 0.005 1 283 29 ILE HA H 4.45 0.005 1 284 29 ILE HB H 1.45 0.005 1 285 29 ILE HG12 H 0.04 0.005 2 286 29 ILE HG13 H -0.35 0.005 2 287 29 ILE HG2 H 0.53 0.005 1 288 29 ILE HD1 H 0.23 0.005 1 289 29 ILE C C 173.21 0.12 1 290 29 ILE CA C 62.09 0.12 1 291 29 ILE CB C 40.88 0.12 1 292 29 ILE CG1 C 24.37 0.12 1 293 29 ILE CG2 C 18.60 0.12 1 294 29 ILE CD1 C 13.46 0.12 1 295 29 ILE N N 111.10 0.12 1 296 30 PHE H H 8.12 0.005 1 297 30 PHE HA H 5.81 0.005 1 298 30 PHE HB2 H 3.37 0.005 1 299 30 PHE HB3 H 3.07 0.005 1 300 30 PHE HD1 H 7.63 0.005 1 301 30 PHE HE1 H 7.41 0.005 1 302 30 PHE HZ H 7.34 0.005 1 303 30 PHE C C 173.54 0.12 1 304 30 PHE CA C 53.39 0.12 1 305 30 PHE CB C 41.94 0.12 1 306 30 PHE CD1 C 132.50 0.12 1 307 30 PHE CE1 C 130.94 0.12 1 308 30 PHE CZ C 129.56 0.12 1 309 30 PHE N N 120.54 0.12 1 310 31 SER H H 8.47 0.005 1 311 31 SER HA H 4.92 0.005 1 312 31 SER HB2 H 4.39 0.005 1 313 31 SER HB3 H 4.10 0.005 1 314 31 SER C C 174.11 0.12 1 315 31 SER CA C 56.38 0.12 1 316 31 SER CB C 67.40 0.12 1 317 31 SER N N 113.49 0.12 1 318 32 ASP H H 8.92 0.005 1 319 32 ASP HA H 4.42 0.005 1 320 32 ASP HB2 H 2.73 0.005 1 321 32 ASP C C 175.71 0.12 1 322 32 ASP CA C 57.33 0.12 1 323 32 ASP CB C 41.66 0.12 1 324 32 ASP N N 117.78 0.12 1 325 33 THR H H 7.76 0.005 1 326 33 THR HA H 5.03 0.005 1 327 33 THR HB H 4.52 0.005 1 328 33 THR HG2 H 1.20 0.005 1 329 33 THR C C 175.69 0.12 1 330 33 THR CA C 60.99 0.12 1 331 33 THR CB C 70.38 0.12 1 332 33 THR CG2 C 21.78 0.12 1 333 33 THR N N 101.05 0.12 1 334 34 GLN H H 7.77 0.005 1 335 34 GLN HA H 5.07 0.005 1 336 34 GLN HB2 H 2.00 0.005 2 337 34 GLN HB3 H 1.90 0.005 2 338 34 GLN HG2 H 2.09 0.005 2 339 34 GLN HG3 H 1.94 0.005 2 340 34 GLN HE21 H 7.21 0.005 2 341 34 GLN HE22 H 6.81 0.005 2 342 34 GLN C C 173.14 0.12 1 343 34 GLN CA C 55.65 0.12 1 344 34 GLN CB C 32.42 0.12 1 345 34 GLN CG C 33.86 0.12 1 346 34 GLN N N 122.35 0.12 1 347 34 GLN NE2 N 110.67 0.12 1 348 35 CYS H H 8.47 0.005 1 349 35 CYS HA H 5.34 0.005 1 350 35 CYS HB2 H 2.62 0.005 2 351 35 CYS HB3 H 2.56 0.005 2 352 35 CYS C C 177.29 0.12 1 353 35 CYS CA C 58.53 0.12 1 354 35 CYS CB C 31.32 0.12 1 355 35 CYS N N 125.96 0.12 1 356 36 LYS H H 9.35 0.005 1 357 36 LYS HA H 4.27 0.005 1 358 36 LYS HB2 H 2.02 0.005 2 359 36 LYS HB3 H 1.99 0.005 2 360 36 LYS HG2 H 1.39 0.005 2 361 36 LYS HG3 H 1.59 0.005 2 362 36 LYS HD2 H 1.75 0.005 2 363 36 LYS HD3 H 1.77 0.005 2 364 36 LYS HE2 H 2.98 0.005 1 365 36 LYS C C 178.14 0.12 1 366 36 LYS CA C 59.43 0.12 1 367 36 LYS CB C 32.91 0.12 1 368 36 LYS CG C 26.35 0.12 1 369 36 LYS CD C 29.46 0.12 1 370 36 LYS CE C 42.10 0.12 1 371 36 LYS N N 126.10 0.12 1 372 37 VAL H H 7.71 0.005 1 373 37 VAL HA H 3.59 0.005 1 374 37 VAL HB H 2.06 0.005 1 375 37 VAL HG1 H 0.78 0.005 1 376 37 VAL HG2 H 0.51 0.005 1 377 37 VAL C C 177.67 0.12 1 378 37 VAL CA C 65.95 0.12 1 379 37 VAL CB C 32.43 0.12 1 380 37 VAL CG1 C 21.90 0.12 1 381 37 VAL CG2 C 23.17 0.12 1 382 37 VAL N N 118.26 0.12 1 383 38 CYS H H 8.70 0.005 1 384 38 CYS HA H 4.15 0.005 1 385 38 CYS HB2 H 3.31 0.005 1 386 38 CYS HB3 H 2.66 0.005 1 387 38 CYS C C 175.12 0.12 1 388 38 CYS CA C 60.81 0.12 1 389 38 CYS CB C 30.98 0.12 1 390 38 CYS N N 119.84 0.12 1 391 39 SER H H 7.81 0.005 1 392 39 SER HA H 3.97 0.005 1 393 39 SER HB2 H 4.13 0.005 2 394 39 SER HB3 H 4.05 0.005 2 395 39 SER C C 172.73 0.12 1 396 39 SER CA C 58.77 0.12 1 397 39 SER CB C 61.27 0.12 1 398 39 SER N N 113.36 0.12 1 399 40 ALA H H 7.61 0.005 1 400 40 ALA HA H 4.67 0.005 1 401 40 ALA HB H 0.79 0.005 1 402 40 ALA C C 175.34 0.12 1 403 40 ALA CA C 49.97 0.12 1 404 40 ALA CB C 21.56 0.12 1 405 40 ALA N N 119.56 0.12 1 406 41 VAL H H 8.45 0.005 1 407 41 VAL HA H 4.16 0.005 1 408 41 VAL HB H 1.94 0.005 1 409 41 VAL HG1 H 0.92 0.005 1 410 41 VAL HG2 H 0.93 0.005 1 411 41 VAL C C 174.74 0.12 1 412 41 VAL CA C 62.49 0.12 1 413 41 VAL CB C 32.49 0.12 1 414 41 VAL CG1 C 21.16 0.12 1 415 41 VAL CG2 C 21.16 0.12 1 416 41 VAL N N 123.32 0.12 1 417 42 LEU H H 8.21 0.005 1 418 42 LEU HA H 4.71 0.005 1 419 42 LEU HB2 H 1.93 0.005 1 420 42 LEU HB3 H 0.84 0.005 1 421 42 LEU HG H 1.18 0.005 1 422 42 LEU HD1 H 0.56 0.005 1 423 42 LEU HD2 H 0.29 0.005 1 424 42 LEU C C 176.41 0.12 1 425 42 LEU CA C 52.84 0.12 1 426 42 LEU CB C 41.59 0.12 1 427 42 LEU CG C 26.33 0.12 1 428 42 LEU CD1 C 26.24 0.12 1 429 42 LEU CD2 C 23.23 0.12 1 430 42 LEU N N 127.50 0.12 1 431 43 ILE H H 8.28 0.005 1 432 43 ILE HA H 4.36 0.005 1 433 43 ILE HB H 2.18 0.005 1 434 43 ILE HG12 H 1.35 0.005 2 435 43 ILE HG13 H 1.31 0.005 2 436 43 ILE HG2 H 0.94 0.005 1 437 43 ILE HD1 H 0.89 0.005 1 438 43 ILE C C 175.08 0.12 1 439 43 ILE CA C 61.87 0.12 1 440 43 ILE CB C 39.10 0.12 1 441 43 ILE CG1 C 26.73 0.12 1 442 43 ILE CG2 C 18.23 0.12 1 443 43 ILE CD1 C 13.81 0.12 1 444 43 ILE N N 115.54 0.12 1 445 44 SER H H 7.49 0.005 1 446 44 SER HA H 4.82 0.005 1 447 44 SER HB2 H 4.30 0.005 2 448 44 SER HB3 H 3.95 0.005 2 449 44 SER C C 173.89 0.12 1 450 44 SER CA C 56.09 0.12 1 451 44 SER CB C 66.79 0.12 1 452 44 SER N N 111.98 0.12 1 453 45 GLU H H 9.18 0.005 1 454 45 GLU HA H 4.16 0.005 1 455 45 GLU HB2 H 2.22 0.005 2 456 45 GLU HB3 H 2.10 0.005 2 457 45 GLU HG2 H 2.35 0.005 2 458 45 GLU HG3 H 2.29 0.005 2 459 45 GLU C C 178.04 0.12 1 460 45 GLU CA C 59.70 0.12 1 461 45 GLU CB C 29.46 0.12 1 462 45 GLU CG C 35.96 0.12 1 463 45 GLU N N 122.38 0.12 1 464 46 SER H H 8.61 0.005 1 465 46 SER HA H 4.20 0.005 1 466 46 SER HB2 H 4.22 0.005 2 467 46 SER HB3 H 3.93 0.005 2 468 46 SER C C 177.41 0.12 1 469 46 SER CA C 61.77 0.12 1 470 46 SER CB C 62.21 0.12 1 471 46 SER N N 112.41 0.12 1 472 47 GLN H H 7.91 0.005 1 473 47 GLN HA H 4.16 0.005 1 474 47 GLN HB2 H 2.17 0.005 2 475 47 GLN HB3 H 2.09 0.005 2 476 47 GLN HG2 H 2.60 0.005 2 477 47 GLN HG3 H 2.40 0.005 2 478 47 GLN HE21 H 7.51 0.005 2 479 47 GLN HE22 H 6.81 0.005 2 480 47 GLN C C 178.35 0.12 1 481 47 GLN CA C 59.00 0.12 1 482 47 GLN CB C 28.88 0.12 1 483 47 GLN CG C 34.35 0.12 1 484 47 GLN N N 121.39 0.12 1 485 47 GLN NE2 N 111.20 0.12 1 486 48 LYS H H 8.37 0.005 1 487 48 LYS HA H 4.06 0.005 1 488 48 LYS HB2 H 2.29 0.005 2 489 48 LYS HB3 H 2.22 0.005 2 490 48 LYS HG2 H 1.84 0.005 2 491 48 LYS HG3 H 1.19 0.005 2 492 48 LYS HD2 H 2.04 0.005 2 493 48 LYS HD3 H 1.77 0.005 2 494 48 LYS HE2 H 2.87 0.005 2 495 48 LYS HE3 H 2.76 0.005 2 496 48 LYS C C 177.10 0.12 1 497 48 LYS CA C 60.01 0.12 1 498 48 LYS CB C 32.41 0.12 1 499 48 LYS CG C 24.62 0.12 1 500 48 LYS CD C 30.43 0.12 1 501 48 LYS CE C 41.77 0.12 1 502 48 LYS N N 121.29 0.12 1 503 49 LEU H H 8.53 0.005 1 504 49 LEU HA H 3.99 0.005 1 505 49 LEU HB2 H 1.90 0.005 2 506 49 LEU HB3 H 1.46 0.005 2 507 49 LEU HG H 1.91 0.005 1 508 49 LEU HD1 H 0.95 0.005 2 509 49 LEU HD2 H 0.86 0.005 2 510 49 LEU CA C 58.52 0.12 1 511 49 LEU CB C 41.24 0.12 1 512 49 LEU CG C 27.26 0.12 1 513 49 LEU CD1 C 25.44 0.12 2 514 49 LEU CD2 C 23.29 0.12 2 515 49 LEU N N 117.34 0.12 1 516 50 ALA H H 7.90 0.005 1 517 50 ALA HA H 4.07 0.005 1 518 50 ALA HB H 1.49 0.005 1 519 50 ALA C C 180.08 0.12 1 520 50 ALA CA C 54.77 0.12 1 521 50 ALA CB C 18.17 0.12 1 522 50 ALA N N 117.75 0.12 1 523 51 HIS H H 8.40 0.005 1 524 51 HIS HA H 3.93 0.005 1 525 51 HIS HB2 H 3.08 0.005 1 526 51 HIS HB3 H 2.71 0.005 1 527 51 HIS HD2 H 4.87 0.005 1 528 51 HIS HE1 H 7.99 0.005 1 529 51 HIS C C 178.70 0.12 1 530 51 HIS CA C 60.75 0.12 1 531 51 HIS CB C 29.91 0.12 1 532 51 HIS CD2 C 126.18 0.12 1 533 51 HIS CE1 C 140.66 0.12 1 534 51 HIS N N 114.43 0.12 1 535 51 HIS ND1 N 170.07 0.12 1 536 51 HIS NE2 N 215.59 0.12 1 537 52 TYR H H 7.98 0.005 1 538 52 TYR HA H 3.40 0.005 1 539 52 TYR HB2 H 2.83 0.005 1 540 52 TYR HB3 H 2.57 0.005 1 541 52 TYR HD1 H 6.39 0.005 1 542 52 TYR HE1 H 6.41 0.005 1 543 52 TYR C C 175.37 0.12 1 544 52 TYR CA C 61.94 0.12 1 545 52 TYR CB C 38.31 0.12 1 546 52 TYR CD1 C 132.12 0.12 1 547 52 TYR CE1 C 117.93 0.12 1 548 52 TYR N N 114.84 0.12 1 549 53 GLN H H 7.30 0.005 1 550 53 GLN HA H 4.36 0.005 1 551 53 GLN HB2 H 2.42 0.005 2 552 53 GLN HB3 H 1.98 0.005 2 553 53 GLN HG2 H 2.53 0.005 2 554 53 GLN HG3 H 2.35 0.005 2 555 53 GLN HE21 H 6.93 0.005 2 556 53 GLN HE22 H 6.84 0.005 2 557 53 GLN C C 175.20 0.12 1 558 53 GLN CA C 56.41 0.12 1 559 53 GLN CB C 30.52 0.12 1 560 53 GLN CG C 35.85 0.12 1 561 53 GLN N N 112.89 0.12 1 562 53 GLN NE2 N 109.79 0.12 1 563 54 SER H H 7.35 0.005 1 564 54 SER HA H 4.49 0.005 1 565 54 SER HB2 H 4.40 0.005 2 566 54 SER HB3 H 4.33 0.005 2 567 54 SER C C 175.38 0.12 1 568 54 SER CA C 58.93 0.12 1 569 54 SER CB C 65.59 0.12 1 570 54 SER N N 112.77 0.12 1 571 55 ARG H H 9.19 0.005 1 572 55 ARG HA H 4.08 0.005 1 573 55 ARG HB2 H 1.95 0.005 1 574 55 ARG HG2 H 1.79 0.005 2 575 55 ARG HG3 H 1.74 0.005 2 576 55 ARG HD2 H 3.30 0.005 2 577 55 ARG HD3 H 3.27 0.005 2 578 55 ARG CA C 58.65 0.12 1 579 55 ARG CB C 30.04 0.12 1 580 55 ARG CG C 27.47 0.12 1 581 55 ARG CD C 42.76 0.12 1 582 55 ARG N N 124.59 0.12 1 583 56 LYS HA H 4.07 0.005 1 584 56 LYS HB2 H 1.86 0.005 2 585 56 LYS HB3 H 1.79 0.005 2 586 56 LYS HG2 H 1.72 0.005 2 587 56 LYS HG3 H 1.57 0.005 2 588 56 LYS HD2 H 1.94 0.005 2 589 56 LYS HD3 H 1.81 0.005 2 590 56 LYS HE2 H 3.09 0.005 1 591 56 LYS C C 178.58 0.12 1 592 56 LYS CA C 60.28 0.12 1 593 56 LYS CB C 32.47 0.12 1 594 56 LYS CG C 26.30 0.12 1 595 56 LYS CD C 29.44 0.12 1 596 56 LYS CE C 42.30 0.12 1 597 57 HIS H H 7.32 0.005 1 598 57 HIS HA H 4.14 0.005 1 599 57 HIS HB2 H 2.94 0.005 2 600 57 HIS HB3 H 1.91 0.005 2 601 57 HIS HD2 H 7.40 0.005 1 602 57 HIS HE1 H 7.94 0.005 1 603 57 HIS C C 175.44 0.12 1 604 57 HIS CA C 59.93 0.12 1 605 57 HIS CB C 29.82 0.12 1 606 57 HIS CD2 C 120.72 0.12 1 607 57 HIS CE1 C 140.15 0.12 1 608 57 HIS N N 116.16 0.12 1 609 57 HIS ND1 N 216.82 0.12 1 610 57 HIS NE2 N 169.86 0.12 1 611 58 ALA H H 7.43 0.005 1 612 58 ALA HA H 3.87 0.005 1 613 58 ALA HB H 1.56 0.005 1 614 58 ALA C C 180.28 0.12 1 615 58 ALA CA C 55.42 0.12 1 616 58 ALA CB C 18.64 0.12 1 617 58 ALA N N 119.82 0.12 1 618 59 ASN H H 8.64 0.005 1 619 59 ASN HA H 4.45 0.005 1 620 59 ASN HB2 H 2.93 0.005 2 621 59 ASN HB3 H 2.84 0.005 2 622 59 ASN HD21 H 7.63 0.005 2 623 59 ASN HD22 H 6.97 0.005 2 624 59 ASN C C 177.81 0.12 1 625 59 ASN CA C 55.81 0.12 1 626 59 ASN CB C 38.20 0.12 1 627 59 ASN N N 115.51 0.12 1 628 59 ASN ND2 N 111.91 0.12 1 629 60 LYS H H 7.87 0.005 1 630 60 LYS HA H 4.02 0.005 1 631 60 LYS HB2 H 2.10 0.005 2 632 60 LYS HB3 H 1.78 0.005 2 633 60 LYS HG2 H 1.63 0.005 2 634 60 LYS HG3 H 1.57 0.005 2 635 60 LYS HD2 H 1.94 0.005 2 636 60 LYS HD3 H 1.81 0.005 2 637 60 LYS HE2 H 3.09 0.005 1 638 60 LYS CA C 59.46 0.12 1 639 60 LYS CB C 32.33 0.12 1 640 60 LYS CG C 25.50 0.12 1 641 60 LYS CD C 29.48 0.12 1 642 60 LYS CE C 42.36 0.12 1 643 60 LYS N N 120.83 0.12 1 644 61 VAL H H 8.47 0.005 1 645 61 VAL HA H 3.64 0.005 1 646 61 VAL HB H 2.10 0.005 1 647 61 VAL HG1 H 1.12 0.005 1 648 61 VAL HG2 H 0.73 0.005 1 649 61 VAL C C 176.96 0.12 1 650 61 VAL CA C 67.06 0.12 1 651 61 VAL CB C 32.15 0.12 1 652 61 VAL CG1 C 22.12 0.12 1 653 61 VAL CG2 C 24.05 0.12 1 654 61 VAL N N 119.95 0.12 1 655 62 ARG H H 8.03 0.005 1 656 62 ARG HA H 4.09 0.005 1 657 62 ARG HB2 H 2.03 0.005 2 658 62 ARG HB3 H 1.83 0.005 2 659 62 ARG HG2 H 1.81 0.005 2 660 62 ARG HG3 H 1.72 0.005 2 661 62 ARG HD2 H 3.28 0.005 1 662 62 ARG C C 178.94 0.12 1 663 62 ARG CA C 59.91 0.12 1 664 62 ARG CB C 29.93 0.12 1 665 62 ARG CG C 27.69 0.12 1 666 62 ARG CD C 43.58 0.12 1 667 62 ARG N N 118.94 0.12 1 668 63 ARG H H 7.49 0.005 1 669 63 ARG HA H 4.17 0.005 1 670 63 ARG HB2 H 1.97 0.005 2 671 63 ARG HB3 H 1.81 0.005 2 672 63 ARG HG2 H 1.74 0.005 1 673 63 ARG HD2 H 3.24 0.005 1 674 63 ARG C C 177.24 0.12 1 675 63 ARG CA C 58.81 0.12 1 676 63 ARG CB C 30.29 0.12 1 677 63 ARG CG C 27.47 0.12 1 678 63 ARG CD C 43.32 0.12 1 679 63 ARG N N 116.67 0.12 1 680 64 TYR H H 8.18 0.005 1 681 64 TYR HA H 4.22 0.005 1 682 64 TYR HB2 H 3.32 0.005 1 683 64 TYR HB3 H 3.22 0.005 1 684 64 TYR HD1 H 7.16 0.005 1 685 64 TYR HE1 H 6.84 0.005 1 686 64 TYR C C 177.55 0.12 1 687 64 TYR CA C 61.16 0.12 1 688 64 TYR CB C 39.49 0.12 1 689 64 TYR CD1 C 133.60 0.12 1 690 64 TYR CE1 C 118.23 0.12 1 691 64 TYR N N 120.29 0.12 1 692 65 MET H H 8.70 0.005 1 693 65 MET HA H 4.27 0.005 1 694 65 MET HB2 H 2.23 0.005 2 695 65 MET HB3 H 2.19 0.005 2 696 65 MET HG2 H 2.94 0.005 2 697 65 MET HG3 H 2.88 0.005 2 698 65 MET HE H 2.19 0.005 1 699 65 MET C C 177.04 0.12 1 700 65 MET CA C 56.74 0.12 1 701 65 MET CB C 31.92 0.12 1 702 65 MET CG C 32.97 0.12 1 703 65 MET CE C 17.09 0.12 1 704 65 MET N N 115.97 0.12 1 705 66 ALA H H 7.62 0.005 1 706 66 ALA HA H 4.27 0.005 1 707 66 ALA HB H 1.54 0.005 1 708 66 ALA C C 178.68 0.12 1 709 66 ALA CA C 53.92 0.12 1 710 66 ALA CB C 18.75 0.12 1 711 66 ALA N N 120.39 0.12 1 712 67 ILE H H 7.73 0.005 1 713 67 ILE HA H 4.09 0.005 1 714 67 ILE HB H 1.88 0.005 1 715 67 ILE HG12 H 1.57 0.005 2 716 67 ILE HG13 H 1.25 0.005 2 717 67 ILE HG2 H 0.90 0.005 1 718 67 ILE HD1 H 0.88 0.005 1 719 67 ILE C C 176.49 0.12 1 720 67 ILE CA C 62.41 0.12 1 721 67 ILE CB C 38.78 0.12 1 722 67 ILE CG1 C 27.83 0.12 1 723 67 ILE CG2 C 17.44 0.12 1 724 67 ILE CD1 C 13.35 0.12 1 725 67 ILE N N 115.60 0.12 1 726 68 ASN H H 8.06 0.005 1 727 68 ASN HA H 4.64 0.005 1 728 68 ASN HB2 H 2.72 0.005 2 729 68 ASN HB3 H 2.51 0.005 2 730 68 ASN HD21 H 7.10 0.005 2 731 68 ASN HD22 H 6.75 0.005 2 732 68 ASN C C 174.78 0.12 1 733 68 ASN CA C 54.11 0.12 1 734 68 ASN CB C 39.03 0.12 1 735 68 ASN N N 118.67 0.12 1 736 68 ASN ND2 N 113.84 0.12 1 737 69 GLN H H 8.16 0.005 1 738 69 GLN HA H 4.36 0.005 1 739 69 GLN HB2 H 2.23 0.005 2 740 69 GLN HB3 H 2.09 0.005 2 741 69 GLN HG2 H 2.41 0.005 1 742 69 GLN HE21 H 7.52 0.005 2 743 69 GLN HE22 H 6.83 0.005 2 744 69 GLN C C 176.08 0.12 1 745 69 GLN CA C 56.30 0.12 1 746 69 GLN CB C 29.46 0.12 1 747 69 GLN CG C 33.98 0.12 1 748 69 GLN N N 118.55 0.12 1 749 69 GLN NE2 N 112.24 0.12 1 750 70 GLY H H 8.32 0.005 1 751 70 GLY HA2 H 4.03 0.005 1 752 70 GLY C C 174.08 0.12 1 753 70 GLY CA C 45.38 0.12 1 754 70 GLY N N 108.12 0.12 1 755 71 GLU H H 8.35 0.005 1 756 71 GLU HA H 4.33 0.005 1 757 71 GLU HB2 H 1.99 0.005 2 758 71 GLU HB3 H 2.12 0.005 2 759 71 GLU HG2 H 2.31 0.005 2 760 71 GLU HG3 H 2.27 0.005 2 761 71 GLU C C 176.06 0.12 1 762 71 GLU CA C 56.81 0.12 1 763 71 GLU CB C 30.46 0.12 1 764 71 GLU CG C 36.37 0.12 1 765 71 GLU N N 119.48 0.12 1 766 72 ASP H H 8.47 0.005 1 767 72 ASP HA H 4.66 0.005 1 768 72 ASP HB2 H 2.75 0.005 2 769 72 ASP HB3 H 2.68 0.005 2 770 72 ASP C C 175.86 0.12 1 771 72 ASP CA C 54.41 0.12 1 772 72 ASP CB C 41.27 0.12 1 773 72 ASP N N 119.53 0.12 1 774 73 SER H H 8.15 0.005 1 775 73 SER HA H 4.46 0.005 1 776 73 SER HB2 H 3.91 0.005 2 777 73 SER HB3 H 3.88 0.005 2 778 73 SER C C 173.88 0.12 1 779 73 SER CA C 58.46 0.12 1 780 73 SER CB C 63.85 0.12 1 781 73 SER N N 114.48 0.12 1 782 74 VAL H H 8.08 0.005 1 783 74 VAL HA H 4.43 0.005 1 784 74 VAL HB H 2.16 0.005 1 785 74 VAL HG1 H 1.01 0.005 2 786 74 VAL HG2 H 0.99 0.005 2 787 74 VAL CA C 60.52 0.12 1 788 74 VAL CB C 32.42 0.12 1 789 74 VAL CG1 C 21.31 0.12 2 790 74 VAL CG2 C 20.68 0.12 2 791 74 VAL N N 121.52 0.12 1 792 75 PRO HA H 4.40 0.005 1 793 75 PRO HB2 H 2.34 0.005 2 794 75 PRO HB3 H 1.96 0.005 2 795 75 PRO HG2 H 2.08 0.005 2 796 75 PRO HG3 H 2.03 0.005 2 797 75 PRO HD2 H 3.90 0.005 2 798 75 PRO HD3 H 3.72 0.005 2 799 75 PRO C C 176.50 0.12 1 800 75 PRO CA C 63.68 0.12 1 801 75 PRO CB C 32.13 0.12 1 802 75 PRO CG C 27.58 0.12 1 803 75 PRO CD C 51.05 0.12 1 804 76 ALA H H 8.30 0.005 1 805 76 ALA HA H 4.29 0.005 1 806 76 ALA HB H 1.43 0.005 1 807 76 ALA C C 177.63 0.12 1 808 76 ALA CA C 52.72 0.12 1 809 76 ALA CB C 19.29 0.12 1 810 76 ALA N N 122.46 0.12 1 811 77 LYS H H 8.22 0.005 1 812 77 LYS HA H 4.30 0.005 1 813 77 LYS HB2 H 1.80 0.005 2 814 77 LYS HB3 H 1.76 0.005 2 815 77 LYS HG2 H 1.48 0.005 2 816 77 LYS HG3 H 1.41 0.005 2 817 77 LYS HD2 H 1.77 0.005 2 818 77 LYS HD3 H 1.68 0.005 2 819 77 LYS HE2 H 3.02 0.005 1 820 77 LYS C C 177.73 0.12 1 821 77 LYS CA C 56.28 0.12 1 822 77 LYS CB C 33.09 0.12 1 823 77 LYS CG C 24.77 0.12 1 824 77 LYS CD C 29.21 0.12 1 825 77 LYS CE C 42.11 0.12 1 826 77 LYS N N 119.04 0.12 1 827 78 LYS H H 8.18 0.005 1 828 78 LYS HA H 4.33 0.005 1 829 78 LYS HB2 H 1.75 0.005 2 830 78 LYS HB3 H 1.71 0.005 2 831 78 LYS HG2 H 1.48 0.005 2 832 78 LYS HG3 H 1.41 0.005 2 833 78 LYS HD2 H 1.77 0.005 2 834 78 LYS HD3 H 1.68 0.005 2 835 78 LYS HE2 H 3.02 0.005 1 836 78 LYS C C 175.80 0.12 1 837 78 LYS CA C 56.55 0.12 1 838 78 LYS CB C 33.27 0.12 1 839 78 LYS CG C 24.68 0.12 1 840 78 LYS CD C 29.11 0.12 1 841 78 LYS CE C 42.06 0.12 1 842 78 LYS N N 120.85 0.12 1 843 79 PHE H H 8.22 0.005 1 844 79 PHE HA H 4.64 0.005 1 845 79 PHE HB2 H 3.14 0.005 2 846 79 PHE HB3 H 3.06 0.005 2 847 79 PHE HD1 H 7.30 0.005 1 848 79 PHE HE1 H 7.37 0.005 1 849 79 PHE HZ H 7.33 0.005 1 850 79 PHE C C 174.93 0.12 1 851 79 PHE CA C 57.65 0.12 1 852 79 PHE CB C 39.89 0.12 1 853 79 PHE CD1 C 131.77 0.12 1 854 79 PHE CE1 C 131.54 0.12 1 855 79 PHE CZ C 129.89 0.12 1 856 79 PHE N N 120.24 0.12 1 857 80 LYS H H 8.16 0.005 1 858 80 LYS HA H 4.28 0.005 1 859 80 LYS HB2 H 1.80 0.005 2 860 80 LYS HB3 H 1.71 0.005 2 861 80 LYS HG2 H 1.41 0.005 2 862 80 LYS HG3 H 1.48 0.005 2 863 80 LYS HD2 H 1.77 0.005 2 864 80 LYS HD3 H 1.68 0.005 2 865 80 LYS HE2 H 3.02 0.005 1 866 80 LYS C C 175.03 0.12 1 867 80 LYS CA C 55.98 0.12 1 868 80 LYS CB C 33.45 0.12 1 869 80 LYS CG C 24.72 0.12 1 870 80 LYS CD C 29.15 0.12 1 871 80 LYS CE C 42.03 0.12 1 872 80 LYS N N 122.78 0.12 1 873 81 ALA H H 8.23 0.005 1 874 81 ALA HA H 4.29 0.005 1 875 81 ALA HB H 1.41 0.005 1 876 81 ALA C C 176.52 0.12 1 877 81 ALA CA C 52.10 0.12 1 878 81 ALA CB C 19.53 0.12 1 879 81 ALA N N 124.83 0.12 1 880 82 ALA H H 8.31 0.005 1 881 82 ALA HA H 4.61 0.005 1 882 82 ALA HB H 1.40 0.005 1 883 82 ALA CA C 50.43 0.12 1 884 82 ALA CB C 18.26 0.12 1 885 82 ALA N N 123.77 0.12 1 886 83 PRO HA H 4.41 0.005 1 887 83 PRO HB2 H 2.34 0.005 2 888 83 PRO HB3 H 1.95 0.005 2 889 83 PRO HG2 H 2.08 0.005 2 890 83 PRO HG3 H 2.03 0.005 2 891 83 PRO HD2 H 3.67 0.005 2 892 83 PRO HD3 H 3.82 0.005 2 893 83 PRO C C 176.34 0.12 1 894 83 PRO CA C 63.28 0.12 1 895 83 PRO CB C 32.17 0.12 1 896 83 PRO CG C 27.59 0.12 1 897 83 PRO CD C 50.55 0.12 1 898 84 ALA H H 8.37 0.005 1 899 84 ALA HA H 4.32 0.005 1 900 84 ALA HB H 1.42 0.005 1 901 84 ALA C C 177.37 0.12 1 902 84 ALA CA C 52.56 0.12 1 903 84 ALA CB C 19.37 0.12 1 904 84 ALA N N 122.71 0.12 1 905 85 GLU H H 8.38 0.005 1 906 85 GLU HA H 4.34 0.005 1 907 85 GLU HB2 H 2.05 0.005 2 908 85 GLU HB3 H 1.98 0.005 2 909 85 GLU HG2 H 2.31 0.005 2 910 85 GLU HG3 H 2.28 0.005 2 911 85 GLU C C 176.10 0.12 1 912 85 GLU CA C 56.61 0.12 1 913 85 GLU CB C 30.46 0.12 1 914 85 GLU CG C 36.38 0.12 1 915 85 GLU N N 118.75 0.12 1 916 86 ILE H H 8.21 0.005 1 917 86 ILE HA H 4.25 0.005 1 918 86 ILE HB H 1.92 0.005 1 919 86 ILE HG12 H 1.51 0.005 2 920 86 ILE HG13 H 1.23 0.005 2 921 86 ILE HG2 H 0.95 0.005 1 922 86 ILE HD1 H 0.89 0.005 1 923 86 ILE C C 175.90 0.12 1 924 86 ILE CA C 61.10 0.12 1 925 86 ILE CB C 38.91 0.12 1 926 86 ILE CG1 C 27.41 0.12 1 927 86 ILE CG2 C 17.70 0.12 1 928 86 ILE CD1 C 13.08 0.12 1 929 86 ILE N N 120.70 0.12 1 930 87 SER H H 8.44 0.005 1 931 87 SER HA H 4.54 0.005 1 932 87 SER HB2 H 3.93 0.005 2 933 87 SER HB3 H 3.88 0.005 2 934 87 SER C C 174.08 0.12 1 935 87 SER CA C 58.18 0.12 1 936 87 SER CB C 64.03 0.12 1 937 87 SER N N 118.87 0.12 1 938 88 ASP H H 8.44 0.005 1 939 88 ASP HA H 4.66 0.005 1 940 88 ASP HB2 H 2.75 0.005 1 941 88 ASP C C 176.51 0.12 1 942 88 ASP CA C 54.78 0.12 1 943 88 ASP CB C 41.27 0.12 1 944 88 ASP N N 121.74 0.12 1 945 89 GLY H H 8.35 0.005 1 946 89 GLY HA2 H 3.99 0.005 1 947 89 GLY C C 174.18 0.12 1 948 89 GLY CA C 45.62 0.12 1 949 89 GLY N N 107.36 0.12 1 950 90 GLU H H 8.24 0.005 1 951 90 GLU HA H 4.34 0.005 1 952 90 GLU HB2 H 2.12 0.005 2 953 90 GLU HB3 H 1.99 0.005 2 954 90 GLU HG2 H 2.31 0.005 2 955 90 GLU HG3 H 2.28 0.005 2 956 90 GLU C C 176.00 0.12 1 957 90 GLU CA C 56.78 0.12 1 958 90 GLU CB C 30.45 0.12 1 959 90 GLU CG C 36.37 0.12 1 960 90 GLU N N 119.04 0.12 1 961 91 ASP H H 8.40 0.005 1 962 91 ASP HA H 4.71 0.005 1 963 91 ASP HB2 H 2.92 0.005 2 964 91 ASP HB3 H 2.72 0.005 2 965 91 ASP C C 177.06 0.12 1 966 91 ASP CA C 54.39 0.12 1 967 91 ASP CB C 41.24 0.12 1 968 91 ASP N N 120.24 0.12 1 969 92 ARG H H 8.74 0.005 1 970 92 ARG HA H 4.71 0.005 1 971 92 ARG HB2 H 1.92 0.005 1 972 92 ARG HG2 H 1.74 0.005 2 973 92 ARG HG3 H 1.66 0.005 2 974 92 ARG HD2 H 3.21 0.005 2 975 92 ARG HD3 H 3.13 0.005 2 976 92 ARG C C 177.35 0.12 1 977 92 ARG CA C 57.70 0.12 1 978 92 ARG CB C 30.29 0.12 1 979 92 ARG CG C 27.41 0.12 1 980 92 ARG CD C 43.36 0.12 1 981 92 ARG N N 123.55 0.12 1 982 93 SER H H 8.55 0.005 1 983 93 SER HA H 4.39 0.005 1 984 93 SER HB2 H 3.98 0.005 1 985 93 SER CA C 60.34 0.12 1 986 93 SER CB C 63.79 0.12 1 987 93 SER N N 112.65 0.12 1 988 94 LYS H H 7.90 0.005 1 989 94 LYS HA H 4.68 0.005 1 990 94 LYS HB2 H 2.03 0.005 1 991 94 LYS HB3 H 1.92 0.005 1 992 94 LYS HG2 H 1.53 0.005 2 993 94 LYS HG3 H 1.45 0.005 2 994 94 LYS HD2 H 1.75 0.005 1 995 94 LYS HD3 H 1.75 0.005 1 996 94 LYS HE2 H 3.04 0.005 1 997 94 LYS C C 176.56 0.12 1 998 94 LYS CA C 57.06 0.12 1 999 94 LYS CB C 34.99 0.12 1 1000 94 LYS CG C 25.36 0.12 1 1001 94 LYS CD C 29.33 0.12 1 1002 94 LYS CE C 42.01 0.12 1 1003 94 LYS N N 117.75 0.12 1 1004 95 CYS H H 8.13 0.005 1 1005 95 CYS HA H 4.67 0.005 1 1006 95 CYS HB2 H 2.78 0.005 2 1007 95 CYS HB3 H 2.76 0.005 2 1008 95 CYS C C 171.47 0.12 1 1009 95 CYS CA C 56.59 0.12 1 1010 95 CYS CB C 29.81 0.12 1 1011 95 CYS N N 115.75 0.12 1 1012 96 CYS H H 8.39 0.005 1 1013 96 CYS HA H 5.64 0.005 1 1014 96 CYS HB2 H 3.09 0.005 2 1015 96 CYS HB3 H 2.75 0.005 2 1016 96 CYS CA C 55.45 0.12 1 1017 96 CYS CB C 31.83 0.12 1 1018 96 CYS N N 123.82 0.12 1 1019 97 PRO HA H 4.66 0.005 1 1020 97 PRO HB2 H 2.42 0.005 2 1021 97 PRO HB3 H 2.17 0.005 2 1022 97 PRO HG2 H 2.22 0.005 2 1023 97 PRO HG3 H 2.20 0.005 2 1024 97 PRO HD2 H 4.44 0.005 2 1025 97 PRO HD3 H 4.19 0.005 2 1026 97 PRO C C 177.42 0.12 1 1027 97 PRO CA C 63.90 0.12 1 1028 97 PRO CB C 32.64 0.12 1 1029 97 PRO CG C 27.11 0.12 1 1030 97 PRO CD C 51.96 0.12 1 1031 98 VAL H H 8.13 0.005 1 1032 98 VAL HA H 3.91 0.005 1 1033 98 VAL HB H 2.27 0.005 1 1034 98 VAL HG1 H 1.17 0.005 1 1035 98 VAL HG2 H 0.89 0.005 1 1036 98 VAL C C 177.30 0.12 1 1037 98 VAL CA C 65.62 0.12 1 1038 98 VAL CB C 33.24 0.12 1 1039 98 VAL CG1 C 22.49 0.12 1 1040 98 VAL CG2 C 21.55 0.12 1 1041 98 VAL N N 120.54 0.12 1 1042 99 CYS H H 8.78 0.005 1 1043 99 CYS HA H 4.17 0.005 1 1044 99 CYS HB2 H 3.30 0.005 2 1045 99 CYS HB3 H 2.62 0.005 2 1046 99 CYS C C 174.95 0.12 1 1047 99 CYS CA C 60.32 0.12 1 1048 99 CYS CB C 30.98 0.12 1 1049 99 CYS N N 119.73 0.12 1 1050 100 ASN H H 8.10 0.005 1 1051 100 ASN HA H 4.27 0.005 1 1052 100 ASN HB2 H 3.14 0.005 2 1053 100 ASN HB3 H 2.66 0.005 2 1054 100 ASN HD21 H 7.49 0.005 2 1055 100 ASN HD22 H 6.72 0.005 2 1056 100 ASN C C 173.26 0.12 1 1057 100 ASN CA C 53.92 0.12 1 1058 100 ASN CB C 36.77 0.12 1 1059 100 ASN N N 115.96 0.12 1 1060 100 ASN ND2 N 111.70 0.12 1 1061 101 MET H H 7.18 0.005 1 1062 101 MET HA H 4.62 0.005 1 1063 101 MET HB2 H 1.57 0.005 2 1064 101 MET HB3 H 1.13 0.005 2 1065 101 MET HG2 H 2.28 0.005 1 1066 101 MET HE H 2.24 0.005 1 1067 101 MET C C 173.36 0.12 1 1068 101 MET CA C 54.41 0.12 1 1069 101 MET CB C 38.03 0.12 1 1070 101 MET CG C 32.07 0.12 1 1071 101 MET CE C 17.37 0.12 1 1072 101 MET N N 114.25 0.12 1 1073 102 THR H H 8.02 0.005 1 1074 102 THR HA H 4.30 0.005 1 1075 102 THR HB H 4.02 0.005 1 1076 102 THR HG2 H 1.07 0.005 1 1077 102 THR C C 172.78 0.12 1 1078 102 THR CA C 60.05 0.12 1 1079 102 THR CB C 70.72 0.12 1 1080 102 THR CG2 C 21.58 0.12 1 1081 102 THR N N 113.39 0.12 1 1082 103 PHE H H 7.79 0.005 1 1083 103 PHE HA H 5.10 0.005 1 1084 103 PHE HB2 H 3.17 0.005 1 1085 103 PHE HB3 H 2.82 0.005 1 1086 103 PHE HD1 H 6.88 0.005 1 1087 103 PHE HE1 H 6.80 0.005 1 1088 103 PHE HZ H 5.74 0.005 1 1089 103 PHE CA C 55.34 0.12 1 1090 103 PHE CB C 41.82 0.12 1 1091 103 PHE CD1 C 131.81 0.12 1 1092 103 PHE CE1 C 130.21 0.12 1 1093 103 PHE CZ C 129.15 0.12 1 1094 103 PHE N N 118.74 0.12 1 1095 104 SER HA H 4.43 0.005 1 1096 104 SER HB2 H 4.10 0.005 2 1097 104 SER HB3 H 3.97 0.005 2 1098 104 SER C C 173.59 0.12 1 1099 104 SER CA C 59.32 0.12 1 1100 104 SER CB C 63.45 0.12 1 1101 105 SER H H 7.41 0.005 1 1102 105 SER HA H 5.14 0.005 1 1103 105 SER HB2 H 4.32 0.005 2 1104 105 SER HB3 H 3.90 0.005 2 1105 105 SER CA C 55.61 0.12 1 1106 105 SER CB C 64.84 0.12 1 1107 105 SER N N 113.68 0.12 1 1108 106 PRO HA H 4.54 0.005 1 1109 106 PRO HB2 H 2.52 0.005 2 1110 106 PRO HB3 H 2.15 0.005 2 1111 106 PRO HG2 H 2.24 0.005 2 1112 106 PRO HG3 H 2.08 0.005 2 1113 106 PRO HD2 H 4.07 0.005 2 1114 106 PRO HD3 H 3.98 0.005 2 1115 106 PRO C C 178.02 0.12 1 1116 106 PRO CA C 64.69 0.12 1 1117 106 PRO CB C 32.42 0.12 1 1118 106 PRO CG C 27.84 0.12 1 1119 106 PRO CD C 51.54 0.12 1 1120 107 VAL H H 7.62 0.005 1 1121 107 VAL HA H 3.89 0.005 1 1122 107 VAL HB H 2.00 0.005 1 1123 107 VAL HG1 H 1.06 0.005 1 1124 107 VAL HG2 H 0.99 0.005 1 1125 107 VAL C C 178.25 0.12 1 1126 107 VAL CA C 65.44 0.12 1 1127 107 VAL CB C 32.28 0.12 1 1128 107 VAL CG1 C 22.02 0.12 1 1129 107 VAL CG2 C 20.97 0.12 1 1130 107 VAL N N 116.63 0.12 1 1131 108 VAL H H 7.16 0.005 1 1132 108 VAL HA H 3.75 0.005 1 1133 108 VAL HB H 2.23 0.005 1 1134 108 VAL HG1 H 1.15 0.005 1 1135 108 VAL HG2 H 1.20 0.005 1 1136 108 VAL C C 178.41 0.12 1 1137 108 VAL CA C 65.40 0.12 1 1138 108 VAL CB C 32.27 0.12 1 1139 108 VAL CG1 C 22.36 0.12 1 1140 108 VAL CG2 C 21.96 0.12 1 1141 108 VAL N N 120.49 0.12 1 1142 109 ALA H H 7.44 0.005 1 1143 109 ALA HA H 2.26 0.005 1 1144 109 ALA HB H 1.35 0.005 1 1145 109 ALA C C 177.86 0.12 1 1146 109 ALA CA C 54.80 0.12 1 1147 109 ALA CB C 19.53 0.12 1 1148 109 ALA N N 122.03 0.12 1 1149 110 GLU H H 7.91 0.005 1 1150 110 GLU HA H 4.08 0.005 1 1151 110 GLU HB2 H 2.13 0.005 1 1152 110 GLU HG2 H 2.43 0.005 2 1153 110 GLU HG3 H 2.38 0.005 2 1154 110 GLU C C 179.16 0.12 1 1155 110 GLU CA C 59.48 0.12 1 1156 110 GLU CB C 29.38 0.12 1 1157 110 GLU CG C 36.09 0.12 1 1158 110 GLU N N 113.94 0.12 1 1159 111 SER H H 7.44 0.005 1 1160 111 SER HA H 4.22 0.005 1 1161 111 SER HB2 H 3.96 0.005 2 1162 111 SER HB3 H 3.93 0.005 2 1163 111 SER C C 175.89 0.12 1 1164 111 SER CA C 60.72 0.12 1 1165 111 SER CB C 63.00 0.12 1 1166 111 SER N N 110.75 0.12 1 1167 112 HIS H H 7.75 0.005 1 1168 112 HIS HA H 4.07 0.005 1 1169 112 HIS HB2 H 2.88 0.005 2 1170 112 HIS HB3 H 2.72 0.005 2 1171 112 HIS HD2 H 5.25 0.005 1 1172 112 HIS HE1 H 8.46 0.005 1 1173 112 HIS C C 178.23 0.12 1 1174 112 HIS CA C 60.03 0.12 1 1175 112 HIS CB C 27.91 0.12 1 1176 112 HIS CD2 C 127.14 0.12 1 1177 112 HIS CE1 C 141.33 0.12 1 1178 112 HIS N N 120.25 0.12 1 1179 112 HIS ND1 N 172.53 0.12 1 1180 112 HIS NE2 N 214.36 0.12 1 1181 113 TYR H H 7.36 0.005 1 1182 113 TYR HA H 3.51 0.005 1 1183 113 TYR HB2 H 3.06 0.005 1 1184 113 TYR HB3 H 2.72 0.005 1 1185 113 TYR HD1 H 6.50 0.005 1 1186 113 TYR HE1 H 7.07 0.005 1 1187 113 TYR C C 175.05 0.12 1 1188 113 TYR CA C 62.04 0.12 1 1189 113 TYR CB C 37.75 0.12 1 1190 113 TYR CD1 C 133.17 0.12 1 1191 113 TYR CE1 C 118.40 0.12 1 1192 113 TYR N N 113.74 0.12 1 1193 114 ILE H H 6.80 0.005 1 1194 114 ILE HA H 4.61 0.005 1 1195 114 ILE HB H 2.22 0.005 1 1196 114 ILE HG12 H 1.35 0.005 2 1197 114 ILE HG13 H 1.32 0.005 2 1198 114 ILE HG2 H 0.98 0.005 1 1199 114 ILE HD1 H 0.92 0.005 1 1200 114 ILE C C 175.98 0.12 1 1201 114 ILE CA C 60.48 0.12 1 1202 114 ILE CB C 38.46 0.12 1 1203 114 ILE CG1 C 26.35 0.12 1 1204 114 ILE CG2 C 18.19 0.12 1 1205 114 ILE CD1 C 14.27 0.12 1 1206 114 ILE N N 107.19 0.12 1 1207 115 GLY H H 7.56 0.005 1 1208 115 GLY HA2 H 4.33 0.005 2 1209 115 GLY HA3 H 3.94 0.005 2 1210 115 GLY C C 173.23 0.12 1 1211 115 GLY CA C 44.70 0.12 1 1212 115 GLY N N 109.14 0.12 1 1213 116 LYS H H 8.24 0.005 1 1214 116 LYS HA H 3.95 0.005 1 1215 116 LYS HB2 H 1.89 0.005 2 1216 116 LYS HB3 H 1.92 0.005 2 1217 116 LYS HG2 H 1.65 0.005 2 1218 116 LYS HG3 H 1.54 0.005 2 1219 116 LYS HD2 H 1.94 0.005 2 1220 116 LYS HD3 H 1.81 0.005 2 1221 116 LYS HE2 H 3.08 0.005 1 1222 116 LYS C C 178.79 0.12 1 1223 116 LYS CA C 59.38 0.12 1 1224 116 LYS CB C 32.91 0.12 1 1225 116 LYS CG C 25.36 0.12 1 1226 116 LYS CD C 29.50 0.12 1 1227 116 LYS CE C 41.97 0.12 1 1228 116 LYS N N 115.59 0.12 1 1229 117 THR H H 8.14 0.005 1 1230 117 THR HA H 3.89 0.005 1 1231 117 THR HB H 4.24 0.005 1 1232 117 THR HG2 H 1.43 0.005 1 1233 117 THR C C 174.68 0.12 1 1234 117 THR CA C 66.96 0.12 1 1235 117 THR CB C 68.54 0.12 1 1236 117 THR CG2 C 22.19 0.12 1 1237 117 THR N N 115.91 0.12 1 1238 118 HIS H H 8.34 0.005 1 1239 118 HIS HA H 4.00 0.005 1 1240 118 HIS HB2 H 2.83 0.005 1 1241 118 HIS HB3 H 1.96 0.005 1 1242 118 HIS HD2 H 7.24 0.005 1 1243 118 HIS HE1 H 8.44 0.005 1 1244 118 HIS C C 175.99 0.12 1 1245 118 HIS CA C 60.67 0.12 1 1246 118 HIS CB C 30.46 0.12 1 1247 118 HIS CD2 C 120.02 0.12 1 1248 118 HIS CE1 C 140.56 0.12 1 1249 118 HIS N N 120.05 0.12 1 1250 118 HIS ND1 N 217.44 0.12 1 1251 118 HIS NE2 N 170.48 0.12 1 1252 119 ILE H H 7.54 0.005 1 1253 119 ILE HA H 3.55 0.005 1 1254 119 ILE HB H 1.82 0.005 1 1255 119 ILE HG12 H 1.75 0.005 2 1256 119 ILE HG13 H 1.34 0.005 2 1257 119 ILE HG2 H 0.95 0.005 1 1258 119 ILE HD1 H 0.86 0.005 1 1259 119 ILE C C 178.09 0.12 1 1260 119 ILE CA C 64.78 0.12 1 1261 119 ILE CB C 37.96 0.12 1 1262 119 ILE CG1 C 29.40 0.12 1 1263 119 ILE CG2 C 17.34 0.12 1 1264 119 ILE CD1 C 12.80 0.12 1 1265 119 ILE N N 115.14 0.12 1 1266 120 LYS H H 8.04 0.005 1 1267 120 LYS HA H 4.04 0.005 1 1268 120 LYS HB2 H 1.99 0.005 2 1269 120 LYS HB3 H 1.94 0.005 2 1270 120 LYS HG2 H 1.56 0.005 2 1271 120 LYS HG3 H 1.41 0.005 2 1272 120 LYS HD2 H 1.74 0.005 2 1273 120 LYS HD3 H 1.69 0.005 2 1274 120 LYS HE2 H 3.00 0.005 1 1275 120 LYS C C 178.60 0.12 1 1276 120 LYS CA C 59.57 0.12 1 1277 120 LYS CB C 31.92 0.12 1 1278 120 LYS CG C 24.93 0.12 1 1279 120 LYS CD C 29.06 0.12 1 1280 120 LYS CE C 42.03 0.12 1 1281 120 LYS N N 119.08 0.12 1 1282 121 ASN H H 7.98 0.005 1 1283 121 ASN HA H 4.58 0.005 1 1284 121 ASN HB2 H 2.96 0.005 1 1285 121 ASN HB3 H 2.50 0.005 1 1286 121 ASN HD21 H 7.95 0.005 2 1287 121 ASN HD22 H 7.26 0.005 2 1288 121 ASN C C 176.14 0.12 1 1289 121 ASN CA C 55.25 0.12 1 1290 121 ASN CB C 38.24 0.12 1 1291 121 ASN N N 116.74 0.12 1 1292 121 ASN ND2 N 115.67 0.12 1 1293 122 LEU H H 8.18 0.005 1 1294 122 LEU HA H 3.96 0.005 1 1295 122 LEU HB2 H 1.65 0.005 2 1296 122 LEU HB3 H 1.59 0.005 2 1297 122 LEU HG H 1.49 0.005 1 1298 122 LEU HD1 H 0.92 0.005 2 1299 122 LEU HD2 H 0.97 0.005 2 1300 122 LEU C C 178.68 0.12 1 1301 122 LEU CA C 57.53 0.12 1 1302 122 LEU CB C 42.35 0.12 1 1303 122 LEU CG C 26.35 0.12 1 1304 122 LEU CD1 C 24.13 0.12 2 1305 122 LEU CD2 C 25.37 0.12 2 1306 122 LEU N N 120.66 0.12 1 1307 123 ARG H H 7.75 0.005 1 1308 123 ARG HA H 4.18 0.005 1 1309 123 ARG HB2 H 1.97 0.005 1 1310 123 ARG HG2 H 1.82 0.005 2 1311 123 ARG HG3 H 1.75 0.005 2 1312 123 ARG HD2 H 3.24 0.005 1 1313 123 ARG C C 177.96 0.12 1 1314 123 ARG CA C 57.94 0.12 1 1315 123 ARG CB C 30.19 0.12 1 1316 123 ARG CG C 27.61 0.12 1 1317 123 ARG CD C 43.31 0.12 1 1318 123 ARG N N 116.79 0.12 1 1319 124 LEU H H 7.82 0.005 1 1320 124 LEU HA H 4.25 0.005 1 1321 124 LEU HB2 H 1.87 0.005 2 1322 124 LEU HB3 H 1.66 0.005 2 1323 124 LEU HG H 1.83 0.005 1 1324 124 LEU HD1 H 0.99 0.005 2 1325 124 LEU HD2 H 0.94 0.005 2 1326 124 LEU C C 177.86 0.12 1 1327 124 LEU CA C 56.47 0.12 1 1328 124 LEU CB C 42.35 0.12 1 1329 124 LEU CG C 26.94 0.12 1 1330 124 LEU CD1 C 25.32 0.12 2 1331 124 LEU CD2 C 23.20 0.12 2 1332 124 LEU N N 118.00 0.12 1 1333 125 ARG H H 7.70 0.005 1 1334 125 ARG HA H 4.36 0.005 1 1335 125 ARG HB2 H 2.04 0.005 2 1336 125 ARG HB3 H 1.93 0.005 2 1337 125 ARG HG2 H 1.79 0.005 2 1338 125 ARG HG3 H 1.66 0.005 2 1339 125 ARG HD2 H 3.27 0.005 1 1340 125 ARG C C 176.10 0.12 1 1341 125 ARG CA C 56.49 0.12 1 1342 125 ARG CB C 30.73 0.12 1 1343 125 ARG CG C 27.21 0.12 1 1344 125 ARG CD C 43.43 0.12 1 1345 125 ARG N N 116.96 0.12 1 1346 126 GLU H H 7.97 0.005 1 1347 126 GLU HA H 4.36 0.005 1 1348 126 GLU HB2 H 2.18 0.005 2 1349 126 GLU HB3 H 2.05 0.005 2 1350 126 GLU HG2 H 2.41 0.005 2 1351 126 GLU HG3 H 2.31 0.005 2 1352 126 GLU C C 175.27 0.12 1 1353 126 GLU CA C 56.64 0.12 1 1354 126 GLU CB C 30.40 0.12 1 1355 126 GLU CG C 36.55 0.12 1 1356 126 GLU N N 119.42 0.12 1 1357 127 GLN H H 7.83 0.005 1 1358 127 GLN HA H 4.20 0.005 1 1359 127 GLN HB2 H 2.19 0.005 2 1360 127 GLN HB3 H 2.01 0.005 2 1361 127 GLN HG2 H 2.38 0.005 1 1362 127 GLN HE21 H 7.55 0.005 2 1363 127 GLN HE22 H 6.83 0.005 2 1364 127 GLN CA C 57.48 0.12 1 1365 127 GLN CB C 30.48 0.12 1 1366 127 GLN CG C 34.47 0.12 1 1367 127 GLN N N 124.28 0.12 1 1368 127 GLN NE2 N 112.28 0.12 1 stop_ save_