data_19319
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of RasGRP2 EF hands bound to calcium
;
_BMRB_accession_number 19319
_BMRB_flat_file_name bmr19319.str
_Entry_type original
_Submission_date 2013-06-24
_Accession_date 2013-06-24
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Kuriyan John . .
2 Iwig Jeffrey . .
3 Vercoulen Yvonne . .
4 Das Rahul . .
5 Barros Tiago . .
6 Limnander Andre . .
7 Che Yan . .
8 Pelton Jeffrey . .
9 Wemmer David . .
10 Roose Jeroen . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 326
"13C chemical shifts" 303
"15N chemical shifts" 77
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2013-08-26 original author .
stop_
_Original_release_date 2013-08-26
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structural analysis of autoinhibition in the Ras-specific exchange factor RasGRP1'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 23908768
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Iwig Jeffrey . .
2 Vercoulen Yvonne . .
3 Das Rahul . .
4 Barros Tiago . .
5 Limnander Andre . .
6 Che Yan . .
7 Pelton Jeffrey . .
8 Wemmer David . .
9 Roose Jeroen . .
10 Kuriyan John . .
stop_
_Journal_abbreviation eLife
_Journal_volume 2
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first e00813
_Page_last e00813
_Year 2013
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'RasGRP2 EF hands bound to calcium'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'RasGRP2 EF hands' $RasGRP2
'calcium ion' $entity_CA
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_RasGRP2
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common RasGRP2
_Molecular_mass 18412.633
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 81
_Mol_residue_sequence
;
KLDQALVVEHIEKMVESVFR
NFDVDGDGHISQEEFQIIRG
NFPYLSAFGDLDQNQDGCIS
REEMVSYFLRSSSVLGGRMG
F
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 417 LYS 2 418 LEU 3 419 ASP 4 420 GLN 5 421 ALA
6 422 LEU 7 423 VAL 8 424 VAL 9 425 GLU 10 426 HIS
11 427 ILE 12 428 GLU 13 429 LYS 14 430 MET 15 431 VAL
16 432 GLU 17 433 SER 18 434 VAL 19 435 PHE 20 436 ARG
21 437 ASN 22 438 PHE 23 439 ASP 24 440 VAL 25 441 ASP
26 442 GLY 27 443 ASP 28 444 GLY 29 445 HIS 30 446 ILE
31 447 SER 32 448 GLN 33 449 GLU 34 450 GLU 35 451 PHE
36 452 GLN 37 453 ILE 38 454 ILE 39 455 ARG 40 456 GLY
41 457 ASN 42 458 PHE 43 459 PRO 44 460 TYR 45 461 LEU
46 462 SER 47 463 ALA 48 464 PHE 49 465 GLY 50 466 ASP
51 467 LEU 52 468 ASP 53 469 GLN 54 470 ASN 55 471 GLN
56 472 ASP 57 473 GLY 58 474 CYS 59 475 ILE 60 476 SER
61 477 ARG 62 478 GLU 63 479 GLU 64 480 MET 65 481 VAL
66 482 SER 67 483 TYR 68 484 PHE 69 485 LEU 70 486 ARG
71 487 SER 72 488 SER 73 489 SER 74 490 VAL 75 491 LEU
76 492 GLY 77 493 GLY 78 494 ARG 79 495 MET 80 496 GLY
81 497 PHE
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-29
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 2MA2 "Solution Structure Of Rasgrp2 Ef Hands Bound To Calcium" 100.00 81 100.00 100.00 2.06e-50
DBJ BAC28797 "unnamed protein product [Mus musculus]" 67.90 262 98.18 98.18 9.66e-31
DBJ BAG37199 "unnamed protein product [Homo sapiens]" 100.00 609 98.77 100.00 4.74e-49
DBJ BAG52620 "unnamed protein product [Homo sapiens]" 100.00 610 100.00 100.00 1.07e-49
DBJ BAG53672 "unnamed protein product [Homo sapiens]" 100.00 464 100.00 100.00 2.43e-50
DBJ BAJ21074 "RAS guanyl releasing protein 2 [synthetic construct]" 100.00 609 100.00 100.00 1.16e-49
EMBL CAA73005 "F25B3.3 kinase like protein [Homo sapiens]" 100.00 609 100.00 100.00 1.16e-49
EMBL CAA73008 "F25B3.3 kinase like protein [Mus musculus]" 100.00 260 97.53 98.77 1.33e-49
GB AAC79697 "calcium and DAG-regulated guanine nucleotide exchange factor I [Mus musculus]" 100.00 608 97.53 98.77 6.42e-49
GB AAC79698 "calcium and DAG-regulated guanine nucleotide exchange factor I [Homo sapiens]" 100.00 609 100.00 100.00 1.16e-49
GB AAD12741 "calcium- and diacylglycerol-regulated guanine nucleotide exchange factor I [Homo sapiens]" 100.00 609 100.00 100.00 1.16e-49
GB AAD12742 "calcium- and diacylglycerol-regulated guanine nucleotide exchange factor I [Mus musculus]" 100.00 608 97.53 98.77 6.42e-49
GB AAF07219 "guanine exchange factor MCG7 isoform 1 [Homo sapiens]" 100.00 671 100.00 100.00 1.51e-49
REF NP_001076446 "RAS guanyl-releasing protein 2 [Rattus norvegicus]" 100.00 608 97.53 98.77 7.39e-49
REF NP_001092140 "RAS guanyl-releasing protein 2 [Homo sapiens]" 100.00 609 100.00 100.00 1.16e-49
REF NP_001092141 "RAS guanyl-releasing protein 2 [Homo sapiens]" 100.00 609 100.00 100.00 1.16e-49
REF NP_001162561 "RAS guanyl-releasing protein 2 [Papio anubis]" 100.00 619 100.00 100.00 8.10e-50
REF NP_001164963 "RAS guanyl-releasing protein 2 [Oryctolagus cuniculus]" 100.00 609 100.00 100.00 7.51e-50
SP P0C643 "RecName: Full=RAS guanyl-releasing protein 2; AltName: Full=Calcium and DAG-regulated guanine nucleotide exchange factor I; Sho" 100.00 608 97.53 98.77 7.39e-49
SP Q7LDG7 "RecName: Full=RAS guanyl-releasing protein 2; AltName: Full=Calcium and DAG-regulated guanine nucleotide exchange factor I; Sho" 100.00 609 100.00 100.00 1.16e-49
SP Q9QUG9 "RecName: Full=RAS guanyl-releasing protein 2; AltName: Full=Calcium and DAG-regulated guanine nucleotide exchange factor I; Sho" 100.00 608 97.53 98.77 9.13e-49
stop_
save_
#############
# Ligands #
#############
save_CA
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common 'CALCIUM ION'
_BMRB_code CA
_PDB_code CA
_Molecular_mass 40.078
_Mol_charge 2
_Mol_paramagnetic .
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
CA CA CA . 2 . ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$RasGRP2 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
$RasGRP2 'recombinant technology' . Escherichia coli . pSMT3
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$RasGRP2 500 uM '[U-99% 13C; U-99% 15N]'
HEPES 25 mM 'natural abundance'
'sodium chloride' 100 mM 'natural abundance'
TCEP 1 mM 'natural abundance'
D2O 7 % 'natural abundance'
H2O 93 % 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$RasGRP2 500 uM '[U-99% 13C; U-99% 15N]'
HEPES 25 mM 'natural abundance'
'sodium chloride' 100 mM 'natural abundance'
TCEP 1 mM 'natural abundance'
D2O 7 % 'natural abundance'
H2O 93 % 'natural abundance'
'Pf1 phage' 17 mg/mL 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_NMRDraw
_Saveframe_category software
_Name NMRDraw
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_ProcheckNMR
_Saveframe_category software
_Name ProcheckNMR
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Laskowski and MacArthur' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_PALES
_Saveframe_category software
_Name PALES
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Zweckstetter M & Bax A' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_TALOS
_Saveframe_category software
_Name TALOS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_aromatic_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aromatic'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_C(CO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCO_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HNCACB_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_HNHA_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHA'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_3D_H(CCO)NH_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH'
_Sample_label $sample_1
save_
save_2D_1H-15N_HSQC_IPAP_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC IPAP'
_Sample_label $sample_2
save_
save_2D_HN(CO)CA_IPAP_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D HN(CO)CA IPAP'
_Sample_label $sample_2
save_
save_3D_1H-15N_NOESY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $sample_1
save_
save_3D_1H-15N_HSQC_NOE_1H-15N_HSQC_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N HSQC NOE 1H-15N HSQC'
_Sample_label $sample_1
save_
save_NMR_spectrometer_expt
_Saveframe_category NMR_applied_experiment
_Experiment_name .
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.125 . M
pH 7.0 . pH
pressure 1 . atm
temperature 304 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 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) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC aromatic'
'3D CBCA(CO)NH'
'3D C(CO)NH'
'3D HNCO'
'3D HNCACB'
'3D HNHA'
'2D 1H-13C HSQC'
'3D H(CCO)NH'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'RasGRP2 EF hands'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 417 1 LYS C C 176.674 0.200 1
2 417 1 LYS CA C 56.898 0.170 1
3 417 1 LYS CB C 33.131 0.111 1
4 417 1 LYS CG C 24.895 0.200 1
5 417 1 LYS CD C 29.211 0.200 1
6 417 1 LYS CE C 42.304 0.200 1
7 418 2 LEU H H 8.269 0.018 1
8 418 2 LEU HA H 4.333 0.015 1
9 418 2 LEU HG H 1.617 0.050 1
10 418 2 LEU HD1 H 0.901 0.050 2
11 418 2 LEU C C 176.986 0.200 1
12 418 2 LEU CA C 55.626 0.100 1
13 418 2 LEU CB C 42.555 0.005 1
14 418 2 LEU CG C 27.180 0.200 1
15 418 2 LEU CD1 C 24.860 0.200 1
16 418 2 LEU CD2 C 23.958 0.200 1
17 418 2 LEU N N 123.052 0.110 1
18 419 3 ASP H H 8.158 0.011 1
19 419 3 ASP HA H 4.548 0.014 1
20 419 3 ASP HB3 H 2.747 0.050 2
21 419 3 ASP C C 176.934 0.200 1
22 419 3 ASP CA C 54.872 0.108 1
23 419 3 ASP CB C 41.483 0.019 1
24 419 3 ASP N N 121.376 0.058 1
25 420 4 GLN H H 8.341 0.016 1
26 420 4 GLN HA H 4.176 0.005 1
27 420 4 GLN HG3 H 2.438 0.050 2
28 420 4 GLN C C 176.695 0.200 1
29 420 4 GLN CA C 57.549 0.050 1
30 420 4 GLN CB C 29.019 0.016 1
31 420 4 GLN CG C 33.864 0.200 1
32 420 4 GLN N N 121.820 0.106 1
33 421 5 ALA H H 8.261 0.011 1
34 421 5 ALA HA H 4.196 0.027 1
35 421 5 ALA HB H 1.483 0.013 1
36 421 5 ALA C C 179.531 0.200 1
37 421 5 ALA CA C 54.440 0.070 1
38 421 5 ALA CB C 18.732 0.142 1
39 421 5 ALA N N 122.263 0.109 1
40 422 6 LEU H H 7.864 0.014 1
41 422 6 LEU HA H 4.256 0.033 1
42 422 6 LEU HB3 H 1.801 0.050 2
43 422 6 LEU HG H 1.662 0.050 1
44 422 6 LEU HD1 H 0.950 0.050 2
45 422 6 LEU C C 178.676 0.200 1
46 422 6 LEU CA C 56.796 0.064 1
47 422 6 LEU CB C 42.181 0.016 1
48 422 6 LEU CG C 27.316 0.200 1
49 422 6 LEU CD1 C 25.115 0.200 2
50 422 6 LEU CD2 C 23.876 0.200 2
51 422 6 LEU N N 119.093 0.061 1
52 423 7 VAL H H 7.737 0.009 1
53 423 7 VAL HA H 3.833 0.036 1
54 423 7 VAL HB H 2.220 0.050 1
55 423 7 VAL HG1 H 1.011 0.050 2
56 423 7 VAL C C 177.630 0.200 1
57 423 7 VAL CA C 65.389 0.121 1
58 423 7 VAL CB C 32.144 0.088 1
59 423 7 VAL CG1 C 22.183 0.200 2
60 423 7 VAL CG2 C 21.209 0.200 2
61 423 7 VAL N N 120.494 0.147 1
62 424 8 VAL H H 8.046 0.011 1
63 424 8 VAL HA H 3.608 0.034 1
64 424 8 VAL HB H 2.164 0.050 1
65 424 8 VAL HG1 H 1.099 0.050 2
66 424 8 VAL HG2 H 1.018 0.050 2
67 424 8 VAL C C 177.370 0.200 1
68 424 8 VAL CA C 66.814 0.084 1
69 424 8 VAL CB C 31.918 0.082 1
70 424 8 VAL CG1 C 22.960 0.200 2
71 424 8 VAL CG2 C 21.284 0.200 2
72 424 8 VAL N N 120.316 0.060 1
73 425 9 GLU H H 8.067 0.008 1
74 425 9 GLU HA H 4.132 0.010 1
75 425 9 GLU HB3 H 2.245 0.050 2
76 425 9 GLU HG3 H 2.387 0.050 2
77 425 9 GLU C C 178.750 0.000 1
78 425 9 GLU CA C 59.845 0.048 1
79 425 9 GLU CB C 29.765 0.200 1
80 425 9 GLU CG C 36.543 0.200 1
81 425 9 GLU N N 119.932 0.082 1
82 426 10 HIS H H 8.001 0.016 1
83 426 10 HIS HA H 4.399 0.010 1
84 426 10 HIS HB3 H 3.264 0.022 2
85 426 10 HIS C C 178.250 0.200 1
86 426 10 HIS CA C 59.312 0.057 1
87 426 10 HIS CB C 30.588 0.050 1
88 426 10 HIS N N 118.098 0.049 1
89 427 11 ILE H H 8.253 0.018 1
90 427 11 ILE HA H 3.598 0.031 1
91 427 11 ILE HB H 2.151 0.050 1
92 427 11 ILE HG13 H 1.085 0.020 2
93 427 11 ILE HD1 H 0.824 0.021 1
94 427 11 ILE C C 177.783 0.200 1
95 427 11 ILE CA C 65.077 0.086 1
96 427 11 ILE CB C 37.551 0.115 1
97 427 11 ILE CG2 C 19.412 0.049 1
98 427 11 ILE CD1 C 13.020 0.145 1
99 427 11 ILE N N 121.021 0.093 1
100 428 12 GLU H H 8.875 0.016 1
101 428 12 GLU HA H 3.825 0.019 1
102 428 12 GLU HB3 H 2.212 0.050 2
103 428 12 GLU HG3 H 2.529 0.050 2
104 428 12 GLU C C 179.643 0.200 1
105 428 12 GLU CA C 60.849 0.087 1
106 428 12 GLU CB C 29.625 0.094 1
107 428 12 GLU CG C 37.107 0.200 1
108 428 12 GLU N N 120.313 0.075 1
109 429 13 LYS H H 7.935 0.011 1
110 429 13 LYS HA H 4.106 0.021 1
111 429 13 LYS HB3 H 1.950 0.050 2
112 429 13 LYS HG3 H 1.718 0.050 2
113 429 13 LYS HD3 H 1.552 0.050 2
114 429 13 LYS HE3 H 3.003 0.050 2
115 429 13 LYS C C 179.481 0.200 1
116 429 13 LYS CA C 59.398 0.022 1
117 429 13 LYS CB C 32.418 0.061 1
118 429 13 LYS CE C 42.334 0.200 1
119 429 13 LYS N N 118.914 0.087 1
120 430 14 MET H H 8.064 0.010 1
121 430 14 MET HA H 4.169 0.021 1
122 430 14 MET HB3 H 2.249 0.050 2
123 430 14 MET C C 178.777 0.200 1
124 430 14 MET CA C 58.973 0.046 1
125 430 14 MET CB C 32.650 0.010 1
126 430 14 MET CG C 31.609 0.200 1
127 430 14 MET N N 122.087 0.070 1
128 431 15 VAL H H 8.811 0.017 1
129 431 15 VAL HA H 3.627 0.012 1
130 431 15 VAL HB H 2.215 0.050 1
131 431 15 VAL HG1 H 1.117 0.035 2
132 431 15 VAL C C 177.704 0.200 1
133 431 15 VAL CA C 67.710 0.088 1
134 431 15 VAL CB C 31.377 0.047 1
135 431 15 VAL CG1 C 24.738 0.053 2
136 431 15 VAL CG2 C 22.602 0.061 2
137 431 15 VAL N N 120.613 0.111 1
138 432 16 GLU H H 8.360 0.012 1
139 432 16 GLU HA H 4.101 0.024 1
140 432 16 GLU HG3 H 2.363 0.012 2
141 432 16 GLU C C 179.062 0.200 1
142 432 16 GLU CA C 59.981 0.016 1
143 432 16 GLU CB C 29.408 0.060 1
144 432 16 GLU CG C 35.802 0.045 1
145 432 16 GLU N N 120.627 0.127 1
146 433 17 SER H H 7.844 0.009 1
147 433 17 SER HA H 4.273 0.017 1
148 433 17 SER C C 176.749 0.200 1
149 433 17 SER CA C 61.815 0.103 1
150 433 17 SER CB C 63.063 0.003 1
151 433 17 SER N N 114.525 0.084 1
152 434 18 VAL H H 8.386 0.026 1
153 434 18 VAL HA H 4.004 0.010 1
154 434 18 VAL HB H 2.596 0.050 1
155 434 18 VAL HG1 H 0.882 0.009 2
156 434 18 VAL HG2 H 1.100 0.009 2
157 434 18 VAL C C 178.399 0.200 1
158 434 18 VAL CA C 66.853 0.117 1
159 434 18 VAL CB C 31.652 0.064 1
160 434 18 VAL CG1 C 23.118 0.079 2
161 434 18 VAL CG2 C 22.127 0.035 2
162 434 18 VAL N N 123.281 0.112 1
163 435 19 PHE H H 8.798 0.028 1
164 435 19 PHE HA H 3.906 0.009 1
165 435 19 PHE HB3 H 3.167 0.050 2
166 435 19 PHE C C 178.180 0.200 1
167 435 19 PHE CA C 63.014 0.053 1
168 435 19 PHE CB C 38.578 0.040 1
169 435 19 PHE N N 120.256 0.098 1
170 436 20 ARG H H 8.594 0.009 1
171 436 20 ARG HA H 4.130 0.016 1
172 436 20 ARG HB3 H 1.879 0.000 2
173 436 20 ARG HG2 H 1.715 0.050 2
174 436 20 ARG HG3 H 2.050 0.050 2
175 436 20 ARG HD3 H 3.282 0.016 2
176 436 20 ARG C C 178.226 0.200 1
177 436 20 ARG CA C 59.390 0.030 1
178 436 20 ARG CB C 30.363 0.081 1
179 436 20 ARG CG C 27.632 0.200 1
180 436 20 ARG CD C 43.448 0.068 1
181 436 20 ARG N N 118.644 0.113 1
182 437 21 ASN H H 7.674 0.019 1
183 437 21 ASN HA H 4.446 0.015 1
184 437 21 ASN HB2 H 2.356 0.050 2
185 437 21 ASN HB3 H 1.681 0.012 2
186 437 21 ASN C C 176.548 0.200 1
187 437 21 ASN CA C 55.250 0.015 1
188 437 21 ASN CB C 40.323 0.102 1
189 437 21 ASN N N 112.869 0.022 1
190 438 22 PHE H H 8.279 0.027 1
191 438 22 PHE HA H 4.830 0.011 1
192 438 22 PHE HB2 H 3.285 0.017 2
193 438 22 PHE HB3 H 2.713 0.050 2
194 438 22 PHE HD1 H 7.534 0.050 3
195 438 22 PHE C C 175.581 0.200 1
196 438 22 PHE CA C 58.737 0.035 1
197 438 22 PHE CB C 40.337 0.095 1
198 438 22 PHE N N 113.891 0.049 1
199 439 23 ASP H H 7.927 0.020 1
200 439 23 ASP HA H 4.943 0.015 1
201 439 23 ASP HB2 H 2.257 0.012 2
202 439 23 ASP HB3 H 3.336 0.023 2
203 439 23 ASP C C 178.012 0.200 1
204 439 23 ASP CA C 52.995 0.077 1
205 439 23 ASP CB C 39.095 0.122 1
206 439 23 ASP N N 119.572 0.121 1
207 440 24 VAL H H 7.760 0.018 1
208 440 24 VAL HA H 3.764 0.025 1
209 440 24 VAL HB H 2.264 0.050 1
210 440 24 VAL HG1 H 1.104 0.045 2
211 440 24 VAL HG2 H 1.164 0.012 2
212 440 24 VAL C C 177.624 0.200 1
213 440 24 VAL CA C 65.458 0.020 1
214 440 24 VAL CB C 32.290 0.131 1
215 440 24 VAL CG1 C 21.322 0.042 2
216 440 24 VAL N N 123.541 0.037 1
217 441 25 ASP H H 8.119 0.014 1
218 441 25 ASP HA H 4.650 0.023 1
219 441 25 ASP HB2 H 3.139 0.050 2
220 441 25 ASP HB3 H 2.699 0.050 2
221 441 25 ASP C C 177.949 0.200 1
222 441 25 ASP CA C 53.166 0.015 1
223 441 25 ASP CB C 39.954 0.040 1
224 441 25 ASP N N 116.029 0.045 1
225 442 26 GLY H H 7.617 0.009 1
226 442 26 GLY HA2 H 3.945 0.050 2
227 442 26 GLY HA3 H 3.874 0.050 2
228 442 26 GLY C C 175.001 0.200 1
229 442 26 GLY CA C 47.435 0.095 1
230 442 26 GLY N N 108.461 0.017 1
231 443 27 ASP H H 8.314 0.010 1
232 443 27 ASP HA H 4.552 0.017 1
233 443 27 ASP HB2 H 3.103 0.001 2
234 443 27 ASP HB3 H 2.538 0.008 2
235 443 27 ASP C C 178.123 0.200 1
236 443 27 ASP CA C 53.957 0.052 1
237 443 27 ASP CB C 40.451 0.115 1
238 443 27 ASP N N 119.849 0.073 1
239 444 28 GLY H H 10.451 0.010 1
240 444 28 GLY HA2 H 4.183 0.050 2
241 444 28 GLY HA3 H 3.663 0.050 2
242 444 28 GLY C C 172.960 0.200 1
243 444 28 GLY CA C 46.102 0.121 1
244 444 28 GLY N N 113.680 0.028 1
245 445 29 HIS H H 8.293 0.014 1
246 445 29 HIS HA H 5.338 0.012 1
247 445 29 HIS HB2 H 3.067 0.050 2
248 445 29 HIS HB3 H 2.899 0.050 2
249 445 29 HIS HD2 H 6.693 0.050 1
250 445 29 HIS C C 173.475 0.200 1
251 445 29 HIS CA C 54.563 0.040 1
252 445 29 HIS CB C 33.661 0.056 1
253 445 29 HIS N N 116.367 0.107 1
254 446 30 ILE H H 9.567 0.011 1
255 446 30 ILE HA H 5.311 0.012 1
256 446 30 ILE HB H 2.120 0.050 1
257 446 30 ILE HG12 H 0.984 0.050 2
258 446 30 ILE HG13 H 0.597 0.022 2
259 446 30 ILE HG2 H 1.161 0.009 1
260 446 30 ILE HD1 H 0.122 0.011 1
261 446 30 ILE C C 176.057 0.200 1
262 446 30 ILE CA C 57.605 0.025 1
263 446 30 ILE CB C 37.170 0.040 1
264 446 30 ILE CG1 C 26.746 0.070 1
265 446 30 ILE CG2 C 18.804 0.045 1
266 446 30 ILE CD1 C 9.458 0.081 1
267 446 30 ILE N N 125.452 0.074 1
268 447 31 SER H H 9.701 0.012 1
269 447 31 SER HA H 4.968 0.020 1
270 447 31 SER HB2 H 4.366 0.011 2
271 447 31 SER HB3 H 4.562 0.050 2
272 447 31 SER C C 175.548 0.200 1
273 447 31 SER CA C 57.003 0.157 1
274 447 31 SER CB C 66.155 0.053 1
275 447 31 SER N N 126.253 0.042 1
276 448 32 GLN H H 9.091 0.018 1
277 448 32 GLN HA H 3.493 0.020 1
278 448 32 GLN HB3 H 1.558 0.050 2
279 448 32 GLN HG2 H 1.210 0.018 2
280 448 32 GLN HG3 H 1.715 0.007 2
281 448 32 GLN C C 178.768 0.200 1
282 448 32 GLN CA C 60.576 0.059 1
283 448 32 GLN CB C 27.836 0.070 1
284 448 32 GLN CG C 33.713 0.082 1
285 448 32 GLN N N 120.740 0.076 1
286 449 33 GLU H H 8.628 0.019 1
287 449 33 GLU HA H 4.066 0.013 1
288 449 33 GLU HB3 H 2.086 0.050 2
289 449 33 GLU HG3 H 2.354 0.050 2
290 449 33 GLU C C 179.987 0.200 1
291 449 33 GLU CA C 60.213 0.038 1
292 449 33 GLU CB C 29.779 0.156 1
293 449 33 GLU CG C 37.076 0.200 1
294 449 33 GLU N N 119.449 0.097 1
295 450 34 GLU H H 7.858 0.016 1
296 450 34 GLU HA H 4.216 0.020 1
297 450 34 GLU HB3 H 2.335 0.050 2
298 450 34 GLU HG3 H 2.643 0.050 2
299 450 34 GLU C C 179.625 0.200 1
300 450 34 GLU CA C 58.694 0.053 1
301 450 34 GLU CB C 30.049 0.132 1
302 450 34 GLU CG C 37.138 0.200 1
303 450 34 GLU N N 120.215 0.054 1
304 451 35 PHE H H 9.079 0.016 1
305 451 35 PHE HA H 4.012 0.014 1
306 451 35 PHE HB3 H 3.362 0.008 2
307 451 35 PHE C C 176.215 0.200 1
308 451 35 PHE CA C 61.206 0.101 1
309 451 35 PHE CB C 39.671 0.066 1
310 451 35 PHE N N 119.867 0.151 1
311 452 36 GLN H H 7.774 0.009 1
312 452 36 GLN HA H 3.902 0.011 1
313 452 36 GLN HB3 H 2.220 0.012 2
314 452 36 GLN HG3 H 2.629 0.016 2
315 452 36 GLN C C 178.542 0.200 1
316 452 36 GLN CA C 58.690 0.053 1
317 452 36 GLN CB C 28.413 0.156 1
318 452 36 GLN CG C 33.593 0.019 1
319 452 36 GLN N N 116.266 0.084 1
320 453 37 ILE H H 7.149 0.011 1
321 453 37 ILE HA H 3.851 0.015 1
322 453 37 ILE HB H 2.208 0.000 1
323 453 37 ILE HG12 H 1.419 0.050 2
324 453 37 ILE HG13 H 1.762 0.050 2
325 453 37 ILE HG2 H 1.053 0.021 1
326 453 37 ILE HD1 H 1.011 0.058 1
327 453 37 ILE C C 178.934 0.200 1
328 453 37 ILE CA C 63.157 0.013 1
329 453 37 ILE CB C 37.520 0.087 1
330 453 37 ILE CG1 C 27.815 0.200 1
331 453 37 ILE CG2 C 18.037 0.019 1
332 453 37 ILE CD1 C 12.028 0.079 1
333 453 37 ILE N N 117.601 0.077 1
334 454 38 ILE H H 7.249 0.012 1
335 454 38 ILE HA H 2.730 0.025 1
336 454 38 ILE HB H 1.480 0.007 1
337 454 38 ILE HG13 H 0.453 0.008 2
338 454 38 ILE HG2 H 0.129 0.018 1
339 454 38 ILE HD1 H 0.622 0.002 1
340 454 38 ILE C C 177.854 0.200 1
341 454 38 ILE CA C 65.428 0.098 1
342 454 38 ILE CB C 37.377 0.107 1
343 454 38 ILE CG1 C 28.565 0.026 1
344 454 38 ILE CG2 C 17.295 0.035 1
345 454 38 ILE CD1 C 14.654 0.057 1
346 454 38 ILE N N 121.456 0.120 1
347 455 39 ARG H H 8.040 0.021 1
348 455 39 ARG HA H 3.704 0.019 1
349 455 39 ARG HB3 H 1.508 0.050 2
350 455 39 ARG HG3 H 1.343 0.013 2
351 455 39 ARG HD3 H 3.123 0.014 2
352 455 39 ARG C C 177.365 0.200 1
353 455 39 ARG CA C 58.679 0.018 1
354 455 39 ARG CB C 29.675 0.077 1
355 455 39 ARG CG C 27.863 0.011 1
356 455 39 ARG CD C 43.822 0.024 1
357 455 39 ARG N N 119.085 0.122 1
358 456 40 GLY H H 7.478 0.010 1
359 456 40 GLY HA2 H 3.845 0.050 2
360 456 40 GLY HA3 H 3.788 0.050 2
361 456 40 GLY CA C 46.368 0.067 1
362 456 40 GLY N N 104.656 0.065 1
363 457 41 ASN H H 7.397 0.015 1
364 457 41 ASN HA H 4.470 0.040 1
365 457 41 ASN HB2 H 2.355 0.050 2
366 457 41 ASN HB3 H 2.155 0.050 2
367 457 41 ASN C C 174.085 0.200 1
368 457 41 ASN CA C 54.623 0.027 1
369 457 41 ASN CB C 40.800 0.073 1
370 457 41 ASN N N 117.474 0.056 1
371 458 42 PHE H H 7.810 0.010 1
372 458 42 PHE HA H 4.809 0.050 1
373 458 42 PHE CA C 54.556 0.200 1
374 458 42 PHE CB C 39.483 0.200 1
375 458 42 PHE N N 118.615 0.039 1
376 459 43 PRO HA H 4.551 0.050 1
377 459 43 PRO HB2 H 2.269 0.050 2
378 459 43 PRO HG3 H 1.919 0.006 2
379 459 43 PRO HD2 H 3.564 0.004 2
380 459 43 PRO HD3 H 3.352 0.019 2
381 459 43 PRO C C 176.134 0.200 1
382 459 43 PRO CA C 64.625 0.049 1
383 459 43 PRO CB C 31.824 0.033 1
384 459 43 PRO CG C 27.102 0.016 1
385 459 43 PRO CD C 50.509 0.036 1
386 460 44 TYR H H 6.927 0.011 1
387 460 44 TYR HA H 4.617 0.050 1
388 460 44 TYR HB2 H 3.235 0.010 2
389 460 44 TYR HB3 H 3.092 0.006 2
390 460 44 TYR HE2 H 6.904 0.050 3
391 460 44 TYR C C 176.048 0.200 1
392 460 44 TYR CA C 56.262 0.069 1
393 460 44 TYR CB C 37.382 0.079 1
394 460 44 TYR N N 113.525 0.037 1
395 461 45 LEU H H 7.498 0.011 1
396 461 45 LEU HA H 4.396 0.011 1
397 461 45 LEU HB3 H 1.755 0.016 2
398 461 45 LEU HG H 1.533 0.050 1
399 461 45 LEU HD1 H 0.796 0.007 2
400 461 45 LEU HD2 H 0.891 0.050 2
401 461 45 LEU C C 176.439 0.200 1
402 461 45 LEU CA C 55.408 0.097 1
403 461 45 LEU CB C 42.761 0.070 1
404 461 45 LEU CG C 26.697 0.200 1
405 461 45 LEU CD1 C 24.661 0.200 2
406 461 45 LEU CD2 C 26.273 0.023 2
407 461 45 LEU N N 122.870 0.062 1
408 462 46 SER H H 7.243 0.010 1
409 462 46 SER HA H 4.450 0.010 1
410 462 46 SER C C 171.432 0.200 1
411 462 46 SER CA C 58.636 0.018 1
412 462 46 SER CB C 63.835 0.022 1
413 462 46 SER N N 115.461 0.109 1
414 463 47 ALA H H 7.754 0.010 1
415 463 47 ALA HA H 4.394 0.017 1
416 463 47 ALA HB H 1.446 0.007 1
417 463 47 ALA C C 177.154 0.200 1
418 463 47 ALA CA C 51.871 0.112 1
419 463 47 ALA CB C 20.194 0.087 1
420 463 47 ALA N N 119.647 0.093 1
421 464 48 PHE H H 8.705 0.017 1
422 464 48 PHE HA H 2.783 0.050 1
423 464 48 PHE HB3 H 2.795 0.013 2
424 464 48 PHE HE1 H 6.646 0.050 3
425 464 48 PHE C C 177.569 0.200 1
426 464 48 PHE CA C 62.131 0.079 1
427 464 48 PHE CB C 40.165 0.093 1
428 464 48 PHE N N 122.886 0.091 1
429 465 49 GLY H H 8.819 0.017 1
430 465 49 GLY HA2 H 3.740 0.050 2
431 465 49 GLY HA3 H 3.903 0.050 2
432 465 49 GLY C C 174.682 0.200 1
433 465 49 GLY CA C 46.454 0.035 1
434 465 49 GLY N N 102.737 0.032 1
435 466 50 ASP H H 7.380 0.016 1
436 466 50 ASP HA H 4.396 0.009 1
437 466 50 ASP HB3 H 2.751 0.050 2
438 466 50 ASP C C 176.851 0.200 1
439 466 50 ASP CA C 55.876 0.008 1
440 466 50 ASP CB C 40.479 0.117 1
441 466 50 ASP N N 118.017 0.091 1
442 467 51 LEU H H 6.875 0.011 1
443 467 51 LEU HA H 4.061 0.016 1
444 467 51 LEU HB2 H 1.072 0.006 2
445 467 51 LEU HB3 H 0.989 0.030 2
446 467 51 LEU HG H 0.807 0.022 1
447 467 51 LEU HD1 H 0.151 0.031 2
448 467 51 LEU HD2 H 0.391 0.009 2
449 467 51 LEU C C 177.993 0.200 1
450 467 51 LEU CA C 58.324 0.107 1
451 467 51 LEU CB C 43.102 0.103 1
452 467 51 LEU CD1 C 25.568 0.073 2
453 467 51 LEU CD2 C 27.138 0.018 2
454 467 51 LEU N N 118.358 0.058 1
455 468 52 ASP H H 7.249 0.008 1
456 468 52 ASP HA H 4.396 0.012 1
457 468 52 ASP HB2 H 2.363 0.018 2
458 468 52 ASP HB3 H 1.535 0.019 2
459 468 52 ASP C C 176.521 0.200 1
460 468 52 ASP CA C 52.775 0.096 1
461 468 52 ASP CB C 39.227 0.061 1
462 468 52 ASP N N 117.722 0.056 1
463 469 53 GLN H H 7.583 0.011 1
464 469 53 GLN HA H 3.982 0.029 1
465 469 53 GLN HB2 H 2.218 0.050 2
466 469 53 GLN HB3 H 2.081 0.050 2
467 469 53 GLN HG2 H 2.480 0.050 2
468 469 53 GLN HG3 H 2.383 0.050 2
469 469 53 GLN C C 177.062 0.200 1
470 469 53 GLN CA C 58.840 0.040 1
471 469 53 GLN CB C 29.979 0.014 1
472 469 53 GLN CG C 34.431 0.200 1
473 469 53 GLN N N 126.239 0.041 1
474 470 54 ASN H H 8.004 0.012 1
475 470 54 ASN HA H 4.755 0.024 1
476 470 54 ASN HB2 H 3.336 0.050 2
477 470 54 ASN HB3 H 2.899 0.050 2
478 470 54 ASN C C 174.624 0.200 1
479 470 54 ASN CA C 51.775 0.023 1
480 470 54 ASN CB C 36.942 0.034 1
481 470 54 ASN N N 113.087 0.035 1
482 471 55 GLN H H 7.717 0.009 1
483 471 55 GLN HA H 3.896 0.015 1
484 471 55 GLN HB3 H 2.271 0.050 2
485 471 55 GLN HG3 H 2.290 0.026 2
486 471 55 GLN C C 175.183 0.200 1
487 471 55 GLN CA C 57.343 0.041 1
488 471 55 GLN CB C 26.442 0.146 1
489 471 55 GLN CG C 34.458 0.200 1
490 471 55 GLN N N 114.386 0.086 1
491 472 56 ASP H H 8.307 0.009 1
492 472 56 ASP HA H 4.707 0.019 1
493 472 56 ASP HB2 H 2.381 0.050 2
494 472 56 ASP HB3 H 3.139 0.050 2
495 472 56 ASP C C 178.119 0.200 1
496 472 56 ASP CA C 53.076 0.076 1
497 472 56 ASP CB C 40.766 0.167 1
498 472 56 ASP N N 117.891 0.055 1
499 473 57 GLY H H 10.246 0.009 1
500 473 57 GLY HA2 H 4.326 0.018 2
501 473 57 GLY HA3 H 3.655 0.019 2
502 473 57 GLY C C 173.396 0.200 1
503 473 57 GLY CA C 45.965 0.083 1
504 473 57 GLY N N 111.934 0.028 1
505 474 58 CYS H H 8.053 0.011 1
506 474 58 CYS HA H 5.217 0.017 1
507 474 58 CYS HB3 H 2.602 0.017 2
508 474 58 CYS C C 173.223 0.200 1
509 474 58 CYS CA C 56.418 0.046 1
510 474 58 CYS CB C 32.139 0.108 1
511 474 58 CYS N N 115.791 0.035 1
512 475 59 ILE H H 9.786 0.009 1
513 475 59 ILE HA H 4.920 0.023 1
514 475 59 ILE HB H 1.743 0.024 1
515 475 59 ILE HG2 H 0.945 0.011 1
516 475 59 ILE HD1 H -0.053 0.020 1
517 475 59 ILE C C 175.966 0.200 1
518 475 59 ILE CA C 60.210 0.051 1
519 475 59 ILE CB C 39.402 0.091 1
520 475 59 ILE CG1 C 27.000 0.200 1
521 475 59 ILE CG2 C 18.612 0.033 1
522 475 59 ILE CD1 C 15.699 0.029 1
523 475 59 ILE N N 126.777 0.065 1
524 476 60 SER H H 9.311 0.011 1
525 476 60 SER HA H 5.031 0.020 1
526 476 60 SER HB2 H 4.523 0.050 2
527 476 60 SER HB3 H 4.098 0.014 2
528 476 60 SER C C 175.478 0.200 1
529 476 60 SER CA C 56.304 0.067 1
530 476 60 SER CB C 66.365 0.171 1
531 476 60 SER N N 124.637 0.116 1
532 477 61 ARG H H 9.160 0.016 1
533 477 61 ARG HA H 3.571 0.011 1
534 477 61 ARG HB2 H 1.507 0.050 2
535 477 61 ARG HB3 H 1.335 0.006 2
536 477 61 ARG HG2 H 0.736 0.011 2
537 477 61 ARG HG3 H 0.909 0.050 2
538 477 61 ARG HD3 H 2.846 0.018 2
539 477 61 ARG C C 178.251 0.200 1
540 477 61 ARG CA C 60.543 0.027 1
541 477 61 ARG CB C 29.754 0.102 1
542 477 61 ARG CG C 27.453 0.047 1
543 477 61 ARG CD C 43.037 0.047 1
544 477 61 ARG N N 122.760 0.064 1
545 478 62 GLU H H 8.814 0.013 1
546 478 62 GLU HA H 3.956 0.010 1
547 478 62 GLU HB3 H 2.069 0.050 2
548 478 62 GLU HG2 H 2.320 0.050 2
549 478 62 GLU HG3 H 2.434 0.050 2
550 478 62 GLU C C 180.022 0.200 1
551 478 62 GLU CA C 60.330 0.043 1
552 478 62 GLU CB C 29.259 0.135 1
553 478 62 GLU CG C 36.993 0.200 1
554 478 62 GLU N N 117.298 0.042 1
555 479 63 GLU H H 7.914 0.018 1
556 479 63 GLU HA H 4.096 0.028 1
557 479 63 GLU HB3 H 2.428 0.050 2
558 479 63 GLU HG3 H 2.623 0.050 2
559 479 63 GLU C C 179.973 0.200 1
560 479 63 GLU CA C 58.931 0.082 1
561 479 63 GLU CB C 29.504 0.054 1
562 479 63 GLU CG C 37.992 0.200 1
563 479 63 GLU N N 120.294 0.070 1
564 480 64 MET H H 8.380 0.012 1
565 480 64 MET HA H 4.059 0.023 1
566 480 64 MET HB2 H 2.438 0.050 2
567 480 64 MET HB3 H 2.438 0.050 2
568 480 64 MET HG3 H 2.735 0.016 2
569 480 64 MET C C 177.383 0.200 1
570 480 64 MET CA C 59.972 0.037 1
571 480 64 MET CB C 32.724 0.080 1
572 480 64 MET CG C 33.950 0.033 1
573 480 64 MET CE C 16.939 0.200 1
574 480 64 MET N N 121.696 0.080 1
575 481 65 VAL H H 8.826 0.015 1
576 481 65 VAL HA H 3.601 0.022 1
577 481 65 VAL HB H 2.221 0.050 1
578 481 65 VAL HG1 H 1.134 0.010 2
579 481 65 VAL HG2 H 1.011 0.050 2
580 481 65 VAL C C 177.582 0.200 1
581 481 65 VAL CA C 67.684 0.001 1
582 481 65 VAL CB C 32.296 0.153 1
583 481 65 VAL CG1 C 23.796 0.063 2
584 481 65 VAL CG2 C 21.158 0.200 2
585 481 65 VAL N N 119.893 0.180 1
586 482 66 SER H H 8.199 0.016 1
587 482 66 SER HA H 4.155 0.025 1
588 482 66 SER HB2 H 4.079 0.050 2
589 482 66 SER HB3 H 4.291 0.050 2
590 482 66 SER C C 176.886 0.200 1
591 482 66 SER CA C 61.962 0.128 1
592 482 66 SER CB C 63.190 0.196 1
593 482 66 SER N N 112.628 0.035 1
594 483 67 TYR H H 7.967 0.012 1
595 483 67 TYR HA H 4.109 0.023 1
596 483 67 TYR HB2 H 3.011 0.011 2
597 483 67 TYR HB3 H 3.214 0.004 2
598 483 67 TYR HE1 H 6.598 0.050 3
599 483 67 TYR C C 178.024 0.200 1
600 483 67 TYR CA C 61.735 0.052 1
601 483 67 TYR CB C 38.432 0.036 1
602 483 67 TYR N N 120.666 0.080 1
603 484 68 PHE H H 8.286 0.013 1
604 484 68 PHE HA H 4.123 0.014 1
605 484 68 PHE HB3 H 3.114 0.050 2
606 484 68 PHE C C 178.276 0.200 1
607 484 68 PHE CA C 61.529 0.076 1
608 484 68 PHE CB C 39.357 0.121 1
609 484 68 PHE N N 119.814 0.137 1
610 485 69 LEU H H 8.545 0.031 1
611 485 69 LEU HA H 4.131 0.023 1
612 485 69 LEU HB2 H 1.914 0.003 2
613 485 69 LEU HB3 H 2.313 0.050 2
614 485 69 LEU HG H 1.664 0.050 1
615 485 69 LEU HD1 H 0.949 0.050 2
616 485 69 LEU C C 179.345 0.200 1
617 485 69 LEU CA C 57.992 0.103 1
618 485 69 LEU CB C 42.326 0.089 1
619 485 69 LEU CG C 27.045 0.200 1
620 485 69 LEU CD1 C 25.892 0.179 2
621 485 69 LEU CD2 C 23.954 0.200 2
622 485 69 LEU N N 119.328 0.161 1
623 486 70 ARG H H 7.874 0.025 1
624 486 70 ARG HA H 4.339 0.013 1
625 486 70 ARG HB2 H 1.777 0.050 2
626 486 70 ARG HB3 H 1.919 0.050 2
627 486 70 ARG HD3 H 3.202 0.004 2
628 486 70 ARG C C 177.754 0.200 1
629 486 70 ARG CA C 57.847 0.060 1
630 486 70 ARG CB C 30.408 0.008 1
631 486 70 ARG CG C 27.519 0.200 1
632 486 70 ARG CD C 43.738 0.071 1
633 486 70 ARG N N 117.497 0.086 1
634 487 71 SER H H 7.709 0.008 1
635 487 71 SER HA H 4.483 0.050 1
636 487 71 SER CA C 58.424 0.200 1
637 487 71 SER CB C 63.587 0.200 1
638 487 71 SER N N 114.803 0.046 1
639 489 73 SER HA H 4.403 0.050 1
640 489 73 SER C C 175.352 0.200 1
641 489 73 SER CA C 59.994 0.017 1
642 489 73 SER CB C 63.674 0.174 1
643 490 74 VAL H H 7.712 0.011 1
644 490 74 VAL HA H 4.135 0.016 1
645 490 74 VAL HB H 2.188 0.050 1
646 490 74 VAL HG1 H 0.963 0.050 2
647 490 74 VAL C C 176.712 0.200 1
648 490 74 VAL CA C 63.171 0.017 1
649 490 74 VAL CB C 32.586 0.100 1
650 490 74 VAL CG1 C 21.205 0.200 2
651 490 74 VAL CG2 C 20.744 0.200 2
652 490 74 VAL N N 119.206 0.103 1
653 491 75 LEU H H 7.884 0.019 1
654 491 75 LEU HA H 4.265 0.023 1
655 491 75 LEU HB3 H 1.663 0.050 2
656 491 75 LEU HG H 1.567 0.050 1
657 491 75 LEU HD1 H 0.822 0.020 2
658 491 75 LEU C C 177.854 0.200 1
659 491 75 LEU CA C 55.741 0.102 1
660 491 75 LEU CB C 42.369 0.026 1
661 491 75 LEU CG C 27.020 0.200 1
662 491 75 LEU CD1 C 23.280 0.046 2
663 491 75 LEU CD2 C 25.369 0.051 2
664 491 75 LEU N N 121.134 0.098 1
665 492 76 GLY H H 8.060 0.011 1
666 492 76 GLY HA2 H 3.916 0.050 2
667 492 76 GLY HA3 H 3.799 0.050 2
668 492 76 GLY C C 175.077 0.200 1
669 492 76 GLY CA C 46.322 0.106 1
670 492 76 GLY N N 107.992 0.041 1
671 493 77 GLY H H 8.232 0.017 1
672 493 77 GLY HA2 H 3.961 0.050 2
673 493 77 GLY HA3 H 3.910 0.050 2
674 493 77 GLY C C 174.683 0.200 1
675 493 77 GLY CA C 45.897 0.154 1
676 493 77 GLY N N 108.638 0.070 1
677 494 78 ARG H H 7.967 0.010 1
678 494 78 ARG HA H 4.318 0.026 1
679 494 78 ARG HB2 H 1.828 0.050 2
680 494 78 ARG HB3 H 1.716 0.014 2
681 494 78 ARG HG3 H 1.577 0.050 2
682 494 78 ARG HD3 H 3.055 0.025 2
683 494 78 ARG C C 176.335 0.200 1
684 494 78 ARG CA C 56.345 0.037 1
685 494 78 ARG CB C 30.953 0.112 1
686 494 78 ARG CG C 27.184 0.200 1
687 494 78 ARG CD C 43.406 0.095 1
688 494 78 ARG N N 119.640 0.069 1
689 495 79 MET H H 8.182 0.008 1
690 495 79 MET HA H 4.392 0.015 1
691 495 79 MET HB3 H 2.473 0.050 2
692 495 79 MET C C 175.852 0.200 1
693 495 79 MET CA C 55.884 0.076 1
694 495 79 MET CB C 33.333 0.018 1
695 495 79 MET N N 119.079 0.096 1
696 496 80 GLY H H 8.036 0.010 1
697 496 80 GLY HA2 H 3.795 0.008 2
698 496 80 GLY HA3 H 3.959 0.050 2
699 496 80 GLY C C 172.922 0.200 1
700 496 80 GLY CA C 45.613 0.076 1
701 496 80 GLY N N 108.581 0.069 1
702 497 81 PHE H H 7.566 0.014 1
703 497 81 PHE HA H 4.436 0.050 1
704 497 81 PHE CA C 58.763 0.200 1
705 497 81 PHE CB C 40.475 0.200 1
706 497 81 PHE N N 124.212 0.050 1
stop_
save_