Content for NMR-STAR saveframe, assigned_chemical_shifts_3
save_assigned_chemical_shifts_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3
_Assigned_chem_shift_list.Entry_ID 53285
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Name SH3_1MBmimDCA_assignU
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details
;
Backbone 1H, 13C, and 15N chemical shift assignments for the folded drkN SH3 protein in 1M [Bmim][DCA] aqueous-Ionic Liquid, pH 7.1, 600 MHz, 298 K
;
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 53285 3
2 '3D HNCACB' . . . 53285 3
3 '3D HN(CO)CACB' . . . 53285 3
4 '3D HNCO' . . . 53285 3
5 '3D HN(CA)CO' . . . 53285 3
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 . . 53285 3
2 $software_2 . . 53285 3
3 $software_3 . . 53285 3
4 $software_4 . . 53285 3
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 . 1 2 2 GLU C C 13 175.8488222 0.007792881738 . . . . . . . 2 GLU C . 53285 3
2 . 1 . 1 2 2 GLU CA C 13 56.45653207 0.01098332258 . . . . . . . 2 GLU CA . 53285 3
3 . 1 . 1 2 2 GLU CB C 13 30.67717171 0.01555607126 . . . . . . . 2 GLU CB . 53285 3
4 . 1 . 1 3 3 ALA H H 1 8.436502059 0.00218967226 . . . . . . . 3 ALA H . 53285 3
5 . 1 . 1 3 3 ALA C C 13 177.4008537 0.001307146249 . . . . . . . 3 ALA C . 53285 3
6 . 1 . 1 3 3 ALA CA C 13 52.53360737 0.009554522559 . . . . . . . 3 ALA CA . 53285 3
7 . 1 . 1 3 3 ALA CB C 13 19.36104732 0.01296937775 . . . . . . . 3 ALA CB . 53285 3
8 . 1 . 1 3 3 ALA N N 15 124.9101198 0.02852301156 . . . . . . . 3 ALA N . 53285 3
9 . 1 . 1 4 4 ILE H H 1 8.011151385 0.002587920008 . . . . . . . 4 ILE H . 53285 3
10 . 1 . 1 4 4 ILE C C 13 175.7543881 0.003148177 . . . . . . . 4 ILE C . 53285 3
11 . 1 . 1 4 4 ILE CA C 13 61.10506166 0.005352184886 . . . . . . . 4 ILE CA . 53285 3
12 . 1 . 1 4 4 ILE CB C 13 38.98311768 0.01293099763 . . . . . . . 4 ILE CB . 53285 3
13 . 1 . 1 4 4 ILE N N 15 119.3843869 0.02456104773 . . . . . . . 4 ILE N . 53285 3
14 . 1 . 1 5 5 ALA H H 1 8.273370365 0.0005127172835 . . . . . . . 5 ALA H . 53285 3
15 . 1 . 1 5 5 ALA C C 13 177.1633323 0.002858002021 . . . . . . . 5 ALA C . 53285 3
16 . 1 . 1 5 5 ALA CA C 13 52.31014404 0.0141878001 . . . . . . . 5 ALA CA . 53285 3
17 . 1 . 1 5 5 ALA CB C 13 19.46335886 0.01889306814 . . . . . . . 5 ALA CB . 53285 3
18 . 1 . 1 5 5 ALA N N 15 127.5345242 0.01640509162 . . . . . . . 5 ALA N . 53285 3
19 . 1 . 1 6 6 LYS H H 1 8.141923182 0.004133370498 . . . . . . . 6 LYS H . 53285 3
20 . 1 . 1 6 6 LYS C C 13 176.1428738 0.01390767671 . . . . . . . 6 LYS C . 53285 3
21 . 1 . 1 6 6 LYS CA C 13 56.33520116 0 . . . . . . . 6 LYS CA . 53285 3
22 . 1 . 1 6 6 LYS CB C 13 33.2810101 0 . . . . . . . 6 LYS CB . 53285 3
23 . 1 . 1 6 6 LYS N N 15 120.3359869 0.1143823668 . . . . . . . 6 LYS N . 53285 3
24 . 1 . 1 7 7 HIS C C 13 174.6559785 0.00270826178 . . . . . . . 7 HIS C . 53285 3
25 . 1 . 1 7 7 HIS CA C 13 56.11553146 0 . . . . . . . 7 HIS CA . 53285 3
26 . 1 . 1 7 7 HIS CB C 13 31.21300391 0.0009259439738 . . . . . . . 7 HIS CB . 53285 3
27 . 1 . 1 8 8 ASP H H 1 8.136906857 0.002728258476 . . . . . . . 8 ASP H . 53285 3
28 . 1 . 1 8 8 ASP C C 13 176.0286237 0.001832815158 . . . . . . . 8 ASP C . 53285 3
29 . 1 . 1 8 8 ASP CA C 13 53.94349338 0.01504200537 . . . . . . . 8 ASP CA . 53285 3
30 . 1 . 1 8 8 ASP CB C 13 41.33441389 0.01144119937 . . . . . . . 8 ASP CB . 53285 3
31 . 1 . 1 8 8 ASP N N 15 121.2004037 0.02937406195 . . . . . . . 8 ASP N . 53285 3
32 . 1 . 1 9 9 PHE H H 1 8.325471269 0.0007886060143 . . . . . . . 9 PHE H . 53285 3
33 . 1 . 1 9 9 PHE C C 13 175.8865917 0.002544809106 . . . . . . . 9 PHE C . 53285 3
34 . 1 . 1 9 9 PHE CA C 13 58.18324306 0.01877477963 . . . . . . . 9 PHE CA . 53285 3
35 . 1 . 1 9 9 PHE CB C 13 39.23576656 0.02014597093 . . . . . . . 9 PHE CB . 53285 3
36 . 1 . 1 9 9 PHE N N 15 121.1468001 0.01841468103 . . . . . . . 9 PHE N . 53285 3
37 . 1 . 1 10 10 SER H H 1 8.275896033 0.0007169965085 . . . . . . . 10 SER H . 53285 3
38 . 1 . 1 10 10 SER C C 13 174.2637531 0.0003314508772 . . . . . . . 10 SER C . 53285 3
39 . 1 . 1 10 10 SER CA C 13 58.93414755 0.02334694027 . . . . . . . 10 SER CA . 53285 3
40 . 1 . 1 10 10 SER CB C 13 63.91925528 0.0156744637 . . . . . . . 10 SER CB . 53285 3
41 . 1 . 1 10 10 SER N N 15 116.73624 0.01538527439 . . . . . . . 10 SER N . 53285 3
42 . 1 . 1 11 11 ALA H H 1 8.210673901 0.002403250567 . . . . . . . 11 ALA H . 53285 3
43 . 1 . 1 11 11 ALA C C 13 177.7457165 0.002511919495 . . . . . . . 11 ALA C . 53285 3
44 . 1 . 1 11 11 ALA CA C 13 52.72481657 0.007834416138 . . . . . . . 11 ALA CA . 53285 3
45 . 1 . 1 11 11 ALA CB C 13 19.44908106 0.01077122022 . . . . . . . 11 ALA CB . 53285 3
46 . 1 . 1 11 11 ALA N N 15 125.5872556 0.04973408574 . . . . . . . 11 ALA N . 53285 3
47 . 1 . 1 12 12 THR H H 1 8.091108292 0.0003395573818 . . . . . . . 12 THR H . 53285 3
48 . 1 . 1 12 12 THR C C 13 174.4859377 0.002343887025 . . . . . . . 12 THR C . 53285 3
49 . 1 . 1 12 12 THR CA C 13 61.68500026 0.002641084067 . . . . . . . 12 THR CA . 53285 3
50 . 1 . 1 12 12 THR CB C 13 70.10984087 0.02443167189 . . . . . . . 12 THR CB . 53285 3
51 . 1 . 1 12 12 THR N N 15 112.1921822 0.01136461012 . . . . . . . 12 THR N . 53285 3
52 . 1 . 1 13 13 ALA H H 1 8.305502429 0.0005020600244 . . . . . . . 13 ALA H . 53285 3
53 . 1 . 1 13 13 ALA C C 13 177.6177234 0.001370853008 . . . . . . . 13 ALA C . 53285 3
54 . 1 . 1 13 13 ALA CA C 13 52.85768958 0.01802975528 . . . . . . . 13 ALA CA . 53285 3
55 . 1 . 1 13 13 ALA CB C 13 19.40422731 0.01207779886 . . . . . . . 13 ALA CB . 53285 3
56 . 1 . 1 13 13 ALA N N 15 125.7054031 0.01712480905 . . . . . . . 13 ALA N . 53285 3
57 . 1 . 1 14 14 ASP H H 1 8.279244033 0.0009906805868 . . . . . . . 14 ASP H . 53285 3
58 . 1 . 1 14 14 ASP C C 13 176.4823219 0.004343932389 . . . . . . . 14 ASP C . 53285 3
59 . 1 . 1 14 14 ASP CA C 13 54.97689062 0.008650480296 . . . . . . . 14 ASP CA . 53285 3
60 . 1 . 1 14 14 ASP CB C 13 41.36684459 0.0497303175 . . . . . . . 14 ASP CB . 53285 3
61 . 1 . 1 14 14 ASP N N 15 119.3154035 0.02523507667 . . . . . . . 14 ASP N . 53285 3
62 . 1 . 1 15 15 ASP H H 1 8.247369299 0.0009440390473 . . . . . . . 15 ASP H . 53285 3
63 . 1 . 1 15 15 ASP C C 13 176.9418613 0.005496212325 . . . . . . . 15 ASP C . 53285 3
64 . 1 . 1 15 15 ASP CA C 13 54.97879715 0.02366655629 . . . . . . . 15 ASP CA . 53285 3
65 . 1 . 1 15 15 ASP CB C 13 41.28268935 0.0253094676 . . . . . . . 15 ASP CB . 53285 3
66 . 1 . 1 15 15 ASP N N 15 120.3842756 0.01775242887 . . . . . . . 15 ASP N . 53285 3
67 . 1 . 1 16 16 GLU H H 1 8.404495629 0.0007530969006 . . . . . . . 16 GLU H . 53285 3
68 . 1 . 1 16 16 GLU C C 13 177.4034503 0.001873834862 . . . . . . . 16 GLU C . 53285 3
69 . 1 . 1 16 16 GLU CA C 13 58.04417006 0.01706978241 . . . . . . . 16 GLU CA . 53285 3
70 . 1 . 1 16 16 GLU CB C 13 30.02071932 0.03317794729 . . . . . . . 16 GLU CB . 53285 3
71 . 1 . 1 16 16 GLU N N 15 120.8960075 0.01408072364 . . . . . . . 16 GLU N . 53285 3
72 . 1 . 1 17 17 LEU H H 1 8.199415985 0.0006389623258 . . . . . . . 17 LEU H . 53285 3
73 . 1 . 1 17 17 LEU C C 13 178.1488779 0.005161802036 . . . . . . . 17 LEU C . 53285 3
74 . 1 . 1 17 17 LEU CA C 13 56.36488489 0.03622182661 . . . . . . . 17 LEU CA . 53285 3
75 . 1 . 1 17 17 LEU CB C 13 41.82447094 0.00312987255 . . . . . . . 17 LEU CB . 53285 3
76 . 1 . 1 17 17 LEU N N 15 120.945439 0.01133114575 . . . . . . . 17 LEU N . 53285 3
77 . 1 . 1 18 18 SER H H 1 8.139403126 0.00107651822 . . . . . . . 18 SER H . 53285 3
78 . 1 . 1 18 18 SER C C 13 175.5593103 0.004210758416 . . . . . . . 18 SER C . 53285 3
79 . 1 . 1 18 18 SER CA C 13 60.05812168 0.01436953189 . . . . . . . 18 SER CA . 53285 3
80 . 1 . 1 18 18 SER CB C 13 63.40248717 0.01192373142 . . . . . . . 18 SER CB . 53285 3
81 . 1 . 1 18 18 SER N N 15 115.1375771 0.01430050992 . . . . . . . 18 SER N . 53285 3
82 . 1 . 1 19 19 PHE H H 1 8.158869572 0.001005828534 . . . . . . . 19 PHE H . 53285 3
83 . 1 . 1 19 19 PHE C C 13 176.666601 0.008380971499 . . . . . . . 19 PHE C . 53285 3
84 . 1 . 1 19 19 PHE CA C 13 59.49330019 0.01387735155 . . . . . . . 19 PHE CA . 53285 3
85 . 1 . 1 19 19 PHE CB C 13 39.15228121 0.02234024848 . . . . . . . 19 PHE CB . 53285 3
86 . 1 . 1 19 19 PHE N N 15 121.7559647 0.01356736091 . . . . . . . 19 PHE N . 53285 3
87 . 1 . 1 20 20 ARG H H 1 8.17519633 0.0009472273907 . . . . . . . 20 ARG H . 53285 3
88 . 1 . 1 20 20 ARG C C 13 177.2776867 0.002424125309 . . . . . . . 20 ARG C . 53285 3
89 . 1 . 1 20 20 ARG CA C 13 57.75619153 0.001483085449 . . . . . . . 20 ARG CA . 53285 3
90 . 1 . 1 20 20 ARG CB C 13 30.4642576 0.02422750737 . . . . . . . 20 ARG CB . 53285 3
91 . 1 . 1 20 20 ARG N N 15 120.5228115 0.05461066208 . . . . . . . 20 ARG N . 53285 3
92 . 1 . 1 21 21 LYS H H 1 8.17335545 0.0007359372046 . . . . . . . 21 LYS H . 53285 3
93 . 1 . 1 21 21 LYS C C 13 177.5252192 0.002033545844 . . . . . . . 21 LYS C . 53285 3
94 . 1 . 1 21 21 LYS CA C 13 58.25881292 0.02388599882 . . . . . . . 21 LYS CA . 53285 3
95 . 1 . 1 21 21 LYS CB C 13 32.71269291 0.01050940094 . . . . . . . 21 LYS CB . 53285 3
96 . 1 . 1 21 21 LYS N N 15 119.9364752 0.05115032398 . . . . . . . 21 LYS N . 53285 3
97 . 1 . 1 22 22 THR H H 1 7.953078395 0.0009156046131 . . . . . . . 22 THR H . 53285 3
98 . 1 . 1 22 22 THR C C 13 175.3217199 0.003952915964 . . . . . . . 22 THR C . 53285 3
99 . 1 . 1 22 22 THR CA C 13 64.06457366 0.01836483279 . . . . . . . 22 THR CA . 53285 3
100 . 1 . 1 22 22 THR CB C 13 69.4004055 0.01422076924 . . . . . . . 22 THR CB . 53285 3
101 . 1 . 1 22 22 THR N N 15 113.2805874 0.01352124901 . . . . . . . 22 THR N . 53285 3
102 . 1 . 1 23 23 GLN H H 1 8.0555568 0.0008574740439 . . . . . . . 23 GLN H . 53285 3
103 . 1 . 1 23 23 GLN C C 13 176.85523 0.003235027471 . . . . . . . 23 GLN C . 53285 3
104 . 1 . 1 23 23 GLN CA C 13 57.13019237 0.03532412015 . . . . . . . 23 GLN CA . 53285 3
105 . 1 . 1 23 23 GLN CB C 13 29.10946957 0.01083771426 . . . . . . . 23 GLN CB . 53285 3
106 . 1 . 1 23 23 GLN N N 15 121.2159267 0.0184550233 . . . . . . . 23 GLN N . 53285 3
107 . 1 . 1 24 24 ILE H H 1 7.962560398 0.001240862628 . . . . . . . 24 ILE H . 53285 3
108 . 1 . 1 24 24 ILE C C 13 176.7012951 0.01494931054 . . . . . . . 24 ILE C . 53285 3
109 . 1 . 1 24 24 ILE CA C 13 62.80798241 0.0273461448 . . . . . . . 24 ILE CA . 53285 3
110 . 1 . 1 24 24 ILE CB C 13 38.2718425 0.05450927932 . . . . . . . 24 ILE CB . 53285 3
111 . 1 . 1 24 24 ILE N N 15 120.18918 0.02599184048 . . . . . . . 24 ILE N . 53285 3
112 . 1 . 1 25 25 LEU H H 1 8.044188215 0.0006792137028 . . . . . . . 25 LEU H . 53285 3
113 . 1 . 1 25 25 LEU C C 13 177.8773076 0.003250709669 . . . . . . . 25 LEU C . 53285 3
114 . 1 . 1 25 25 LEU CA C 13 56.4982042 0.02686051951 . . . . . . . 25 LEU CA . 53285 3
115 . 1 . 1 25 25 LEU CB C 13 42.00567307 0.02347256064 . . . . . . . 25 LEU CB . 53285 3
116 . 1 . 1 25 25 LEU N N 15 122.2310563 0.01738519742 . . . . . . . 25 LEU N . 53285 3
117 . 1 . 1 26 26 LYS H H 1 7.922284953 0.0005226324438 . . . . . . . 26 LYS H . 53285 3
118 . 1 . 1 26 26 LYS C C 13 177.4432664 0.0001423756226 . . . . . . . 26 LYS C . 53285 3
119 . 1 . 1 26 26 LYS CA C 13 57.726808 0.006706555101 . . . . . . . 26 LYS CA . 53285 3
120 . 1 . 1 26 26 LYS CB C 13 32.82818073 0.008469559899 . . . . . . . 26 LYS CB . 53285 3
121 . 1 . 1 26 26 LYS N N 15 119.9137652 0.01902187694 . . . . . . . 26 LYS N . 53285 3
122 . 1 . 1 27 27 ILE H H 1 7.854265103 0.0005690141047 . . . . . . . 27 ILE H . 53285 3
123 . 1 . 1 27 27 ILE C C 13 177.0435353 0.007939316861 . . . . . . . 27 ILE C . 53285 3
124 . 1 . 1 27 27 ILE CA C 13 62.51937722 0.03668004459 . . . . . . . 27 ILE CA . 53285 3
125 . 1 . 1 27 27 ILE CB C 13 38.46182771 0.0127617818 . . . . . . . 27 ILE CB . 53285 3
126 . 1 . 1 27 27 ILE N N 15 119.8687795 0.04299619451 . . . . . . . 27 ILE N . 53285 3
127 . 1 . 1 28 28 LEU H H 1 8.133138608 0.0005087002468 . . . . . . . 28 LEU H . 53285 3
128 . 1 . 1 28 28 LEU C C 13 177.1974416 0.000471284967 . . . . . . . 28 LEU C . 53285 3
129 . 1 . 1 28 28 LEU CA C 13 55.84783042 0.01003969246 . . . . . . . 28 LEU CA . 53285 3
130 . 1 . 1 28 28 LEU CB C 13 42.3340915 0.02853402036 . . . . . . . 28 LEU CB . 53285 3
131 . 1 . 1 28 28 LEU N N 15 122.4747963 0.01502260143 . . . . . . . 28 LEU N . 53285 3
132 . 1 . 1 29 29 ASN H H 1 8.175816753 0.000776609336 . . . . . . . 29 ASN H . 53285 3
133 . 1 . 1 29 29 ASN C C 13 175.2281276 0.003095568071 . . . . . . . 29 ASN C . 53285 3
134 . 1 . 1 29 29 ASN CA C 13 53.51837419 0.02042546087 . . . . . . . 29 ASN CA . 53285 3
135 . 1 . 1 29 29 ASN CB C 13 39.03182488 0.009608362247 . . . . . . . 29 ASN CB . 53285 3
136 . 1 . 1 29 29 ASN N N 15 117.6310969 0.02179071342 . . . . . . . 29 ASN N . 53285 3
137 . 1 . 1 30 30 MET H H 1 8.198844038 0.003969263686 . . . . . . . 30 MET H . 53285 3
138 . 1 . 1 30 30 MET C C 13 176.2359148 0.002748857324 . . . . . . . 30 MET C . 53285 3
139 . 1 . 1 30 30 MET CA C 13 56.08181288 0.02389760807 . . . . . . . 30 MET CA . 53285 3
140 . 1 . 1 30 30 MET CB C 13 32.98949259 0.0645789761 . . . . . . . 30 MET CB . 53285 3
141 . 1 . 1 30 30 MET N N 15 119.9444745 0.09149617816 . . . . . . . 30 MET N . 53285 3
142 . 1 . 1 31 31 GLU H H 1 8.363668757 0.0007287954464 . . . . . . . 31 GLU H . 53285 3
143 . 1 . 1 31 31 GLU C C 13 176.1907607 0.004823762373 . . . . . . . 31 GLU C . 53285 3
144 . 1 . 1 31 31 GLU CA C 13 56.85814631 0.02459422554 . . . . . . . 31 GLU CA . 53285 3
145 . 1 . 1 31 31 GLU CB C 13 30.43802177 0.02182660293 . . . . . . . 31 GLU CB . 53285 3
146 . 1 . 1 31 31 GLU N N 15 120.4197003 0.01301315908 . . . . . . . 31 GLU N . 53285 3
147 . 1 . 1 32 32 ASP H H 1 8.245998709 0.0009192834702 . . . . . . . 32 ASP H . 53285 3
148 . 1 . 1 32 32 ASP C C 13 176.1302719 0.007666489543 . . . . . . . 32 ASP C . 53285 3
149 . 1 . 1 32 32 ASP CA C 13 54.47458591 0.02643062745 . . . . . . . 32 ASP CA . 53285 3
150 . 1 . 1 32 32 ASP CB C 13 41.61510005 0.05539569515 . . . . . . . 32 ASP CB . 53285 3
151 . 1 . 1 32 32 ASP N N 15 120.7702588 0.04584561885 . . . . . . . 32 ASP N . 53285 3
152 . 1 . 1 33 33 ASP H H 1 8.358052376 0.0005957825315 . . . . . . . 33 ASP H . 53285 3
153 . 1 . 1 33 33 ASP C C 13 176.9338583 0.001356324719 . . . . . . . 33 ASP C . 53285 3
154 . 1 . 1 33 33 ASP CA C 13 54.61019123 0.02437009567 . . . . . . . 33 ASP CA . 53285 3
155 . 1 . 1 33 33 ASP CB C 13 41.112036 0.02251223937 . . . . . . . 33 ASP CB . 53285 3
156 . 1 . 1 33 33 ASP N N 15 121.917414 0.02912142713 . . . . . . . 33 ASP N . 53285 3
157 . 1 . 1 34 34 SER H H 1 8.393437585 0.0011936901 . . . . . . . 34 SER H . 53285 3
158 . 1 . 1 34 34 SER C C 13 174.971321 0.004103171971 . . . . . . . 34 SER C . 53285 3
159 . 1 . 1 34 34 SER CA C 13 59.82541856 0.004801685452 . . . . . . . 34 SER CA . 53285 3
160 . 1 . 1 34 34 SER CB C 13 63.6225471 0.002815385495 . . . . . . . 34 SER CB . 53285 3
161 . 1 . 1 34 34 SER N N 15 115.8449099 0.05785714086 . . . . . . . 34 SER N . 53285 3
162 . 1 . 1 35 35 ASN H H 1 8.347190435 0.0009007430017 . . . . . . . 35 ASN H . 53285 3
163 . 1 . 1 35 35 ASN C C 13 175.4259362 0.00126789485 . . . . . . . 35 ASN C . 53285 3
164 . 1 . 1 35 35 ASN CA C 13 53.91657289 0.03869516495 . . . . . . . 35 ASN CA . 53285 3
165 . 1 . 1 35 35 ASN CB C 13 38.85026233 0.04105643503 . . . . . . . 35 ASN CB . 53285 3
166 . 1 . 1 35 35 ASN N N 15 119.6602096 0.02161740444 . . . . . . . 35 ASN N . 53285 3
167 . 1 . 1 36 36 TRP H H 1 7.943924809 0.01072517675 . . . . . . . 36 TRP H . 53285 3
168 . 1 . 1 36 36 TRP HE1 H 1 10.20404172 0 . . . . . . . 36 TRP HE1 . 53285 3
169 . 1 . 1 36 36 TRP C C 13 175.985843 0.001025030876 . . . . . . . 36 TRP C . 53285 3
170 . 1 . 1 36 36 TRP CA C 13 58.01233109 0.005355220115 . . . . . . . 36 TRP CA . 53285 3
171 . 1 . 1 36 36 TRP CB C 13 29.49776142 0.006919510424 . . . . . . . 36 TRP CB . 53285 3
172 . 1 . 1 36 36 TRP N N 15 120.4663147 0.02216614802 . . . . . . . 36 TRP N . 53285 3
173 . 1 . 1 36 36 TRP NE1 N 15 129.4883579 0 . . . . . . . 36 TRP NE1 . 53285 3
174 . 1 . 1 37 37 TYR H H 1 7.746343458 0.0006465945107 . . . . . . . 37 TYR H . 53285 3
175 . 1 . 1 37 37 TYR C C 13 175.4825221 0.002288330344 . . . . . . . 37 TYR C . 53285 3
176 . 1 . 1 37 37 TYR CA C 13 58.38218799 0.0346990866 . . . . . . . 37 TYR CA . 53285 3
177 . 1 . 1 37 37 TYR CB C 13 38.46928351 0.02932160011 . . . . . . . 37 TYR CB . 53285 3
178 . 1 . 1 37 37 TYR N N 15 119.3051733 0.008527485906 . . . . . . . 37 TYR N . 53285 3
179 . 1 . 1 38 38 ARG H H 1 7.82311145 0.001624391053 . . . . . . . 38 ARG H . 53285 3
180 . 1 . 1 38 38 ARG C C 13 175.7916863 0.003729417277 . . . . . . . 38 ARG C . 53285 3
181 . 1 . 1 38 38 ARG CA C 13 56.02854652 0.01472045414 . . . . . . . 38 ARG CA . 53285 3
182 . 1 . 1 38 38 ARG CB C 13 30.85857503 0.01660099323 . . . . . . . 38 ARG CB . 53285 3
183 . 1 . 1 38 38 ARG N N 15 121.7157427 0.03129466856 . . . . . . . 38 ARG N . 53285 3
184 . 1 . 1 39 39 ALA H H 1 8.144736221 0.003132097426 . . . . . . . 39 ALA H . 53285 3
185 . 1 . 1 39 39 ALA C C 13 177.9149034 0.002785143756 . . . . . . . 39 ALA C . 53285 3
186 . 1 . 1 39 39 ALA CA C 13 53.09862878 0.0270231389 . . . . . . . 39 ALA CA . 53285 3
187 . 1 . 1 39 39 ALA CB C 13 19.26328106 0.01548472124 . . . . . . . 39 ALA CB . 53285 3
188 . 1 . 1 39 39 ALA N N 15 124.6492165 0.03435567427 . . . . . . . 39 ALA N . 53285 3
189 . 1 . 1 40 40 GLU H H 1 8.423747085 0.0004919889852 . . . . . . . 40 GLU H . 53285 3
190 . 1 . 1 40 40 GLU C C 13 176.7156804 0.001621325996 . . . . . . . 40 GLU C . 53285 3
191 . 1 . 1 40 40 GLU CA C 13 56.97815249 0.008721441307 . . . . . . . 40 GLU CA . 53285 3
192 . 1 . 1 40 40 GLU CB C 13 30.07322919 0.01795574159 . . . . . . . 40 GLU CB . 53285 3
193 . 1 . 1 40 40 GLU N N 15 118.8595631 0.00916608361 . . . . . . . 40 GLU N . 53285 3
194 . 1 . 1 41 41 LEU H H 1 8.086114798 0.004767284307 . . . . . . . 41 LEU H . 53285 3
195 . 1 . 1 41 41 LEU C C 13 177.2047884 0.002171754091 . . . . . . . 41 LEU C . 53285 3
196 . 1 . 1 41 41 LEU CA C 13 55.30967563 0.08124376721 . . . . . . . 41 LEU CA . 53285 3
197 . 1 . 1 41 41 LEU CB C 13 42.31017783 0.03618684983 . . . . . . . 41 LEU CB . 53285 3
198 . 1 . 1 41 41 LEU N N 15 121.5578008 0.07535279186 . . . . . . . 41 LEU N . 53285 3
199 . 1 . 1 42 42 ASP H H 1 8.256427189 0.001105270251 . . . . . . . 42 ASP H . 53285 3
200 . 1 . 1 42 42 ASP C C 13 176.9511404 0.00165719731 . . . . . . . 42 ASP C . 53285 3
201 . 1 . 1 42 42 ASP CA C 13 54.65607709 0.03881966292 . . . . . . . 42 ASP CA . 53285 3
202 . 1 . 1 42 42 ASP CB C 13 41.41833002 0.04708636396 . . . . . . . 42 ASP CB . 53285 3
203 . 1 . 1 42 42 ASP N N 15 120.285812 0.05176878072 . . . . . . . 42 ASP N . 53285 3
204 . 1 . 1 43 43 GLY H H 1 8.381361408 0.0006679427552 . . . . . . . 43 GLY H . 53285 3
205 . 1 . 1 43 43 GLY C C 13 174.6786047 0.007875399313 . . . . . . . 43 GLY C . 53285 3
206 . 1 . 1 43 43 GLY CA C 13 45.77904982 0.01095541653 . . . . . . . 43 GLY CA . 53285 3
207 . 1 . 1 43 43 GLY N N 15 109.147917 0.1141397529 . . . . . . . 43 GLY N . 53285 3
208 . 1 . 1 44 44 LYS H H 1 8.182701824 0.001983086135 . . . . . . . 44 LYS H . 53285 3
209 . 1 . 1 44 44 LYS C C 13 176.7951359 0.004734800417 . . . . . . . 44 LYS C . 53285 3
210 . 1 . 1 44 44 LYS CA C 13 56.55324504 0.01487972717 . . . . . . . 44 LYS CA . 53285 3
211 . 1 . 1 44 44 LYS CB C 13 32.84964766 0.02147480597 . . . . . . . 44 LYS CB . 53285 3
212 . 1 . 1 44 44 LYS N N 15 120.2079494 0.03525198273 . . . . . . . 44 LYS N . 53285 3
213 . 1 . 1 45 45 GLU H H 1 8.573246219 0.00439486987 . . . . . . . 45 GLU H . 53285 3
214 . 1 . 1 45 45 GLU C C 13 176.9721308 0.004016959089 . . . . . . . 45 GLU C . 53285 3
215 . 1 . 1 45 45 GLU CA C 13 57.35205194 0.02239966763 . . . . . . . 45 GLU CA . 53285 3
216 . 1 . 1 45 45 GLU CB C 13 30.03452828 0.02297137248 . . . . . . . 45 GLU CB . 53285 3
217 . 1 . 1 45 45 GLU N N 15 120.8539392 0.04587653462 . . . . . . . 45 GLU N . 53285 3
218 . 1 . 1 46 46 GLY H H 1 8.353576325 0.0009727445595 . . . . . . . 46 GLY H . 53285 3
219 . 1 . 1 46 46 GLY C C 13 173.7495162 0.001705215547 . . . . . . . 46 GLY C . 53285 3
220 . 1 . 1 46 46 GLY CA C 13 45.30683441 0.00433489023 . . . . . . . 46 GLY CA . 53285 3
221 . 1 . 1 46 46 GLY N N 15 108.8598944 0.05512600705 . . . . . . . 46 GLY N . 53285 3
222 . 1 . 1 47 47 LEU H H 1 7.968414302 0.0009507485265 . . . . . . . 47 LEU H . 53285 3
223 . 1 . 1 47 47 LEU C C 13 176.8170085 0.0058856582 . . . . . . . 47 LEU C . 53285 3
224 . 1 . 1 47 47 LEU CA C 13 55.18338567 0.0362887445 . . . . . . . 47 LEU CA . 53285 3
225 . 1 . 1 47 47 LEU CB C 13 42.58562645 0.03090748648 . . . . . . . 47 LEU CB . 53285 3
226 . 1 . 1 47 47 LEU N N 15 120.908691 0.01499619679 . . . . . . . 47 LEU N . 53285 3
227 . 1 . 1 48 48 ILE H H 1 8.056249648 0.00083485881 . . . . . . . 48 ILE H . 53285 3
228 . 1 . 1 48 48 ILE C C 13 174.5778479 0 . . . . . . . 48 ILE C . 53285 3
229 . 1 . 1 48 48 ILE CA C 13 58.59064302 0 . . . . . . . 48 ILE CA . 53285 3
230 . 1 . 1 48 48 ILE CB C 13 38.66930714 0 . . . . . . . 48 ILE CB . 53285 3
231 . 1 . 1 48 48 ILE N N 15 122.1255844 0.05703619482 . . . . . . . 48 ILE N . 53285 3
232 . 1 . 1 49 49 PRO C C 13 176.9789027 0.0002258255675 . . . . . . . 49 PRO C . 53285 3
233 . 1 . 1 49 49 PRO CA C 13 63.51545315 0 . . . . . . . 49 PRO CA . 53285 3
234 . 1 . 1 49 49 PRO CB C 13 32.20112268 0.01823526266 . . . . . . . 49 PRO CB . 53285 3
235 . 1 . 1 50 50 SER H H 1 8.346776475 0.0004622308498 . . . . . . . 50 SER H . 53285 3
236 . 1 . 1 50 50 SER C C 13 174.4498453 0.003155365185 . . . . . . . 50 SER C . 53285 3
237 . 1 . 1 50 50 SER CA C 13 59.02181382 0.02639001702 . . . . . . . 50 SER CA . 53285 3
238 . 1 . 1 50 50 SER CB C 13 63.73426771 0.05440385737 . . . . . . . 50 SER CB . 53285 3
239 . 1 . 1 50 50 SER N N 15 115.3123754 0.01288147263 . . . . . . . 50 SER N . 53285 3
240 . 1 . 1 51 51 ASN H H 1 8.318636556 0.00127482883 . . . . . . . 51 ASN H . 53285 3
241 . 1 . 1 51 51 ASN C C 13 174.8176432 0.004658847307 . . . . . . . 51 ASN C . 53285 3
242 . 1 . 1 51 51 ASN CA C 13 53.35343605 0.03568993486 . . . . . . . 51 ASN CA . 53285 3
243 . 1 . 1 51 51 ASN CB C 13 38.80982165 0.01591792144 . . . . . . . 51 ASN CB . 53285 3
244 . 1 . 1 51 51 ASN N N 15 119.4205226 0.009585264369 . . . . . . . 51 ASN N . 53285 3
245 . 1 . 1 52 52 TYR H H 1 8.033498321 0.0008929780734 . . . . . . . 52 TYR H . 53285 3
246 . 1 . 1 52 52 TYR C C 13 175.4932205 0.004280471105 . . . . . . . 52 TYR C . 53285 3
247 . 1 . 1 52 52 TYR CA C 13 58.60225619 0.05218113501 . . . . . . . 52 TYR CA . 53285 3
248 . 1 . 1 52 52 TYR CB C 13 38.77760692 0.0242906003 . . . . . . . 52 TYR CB . 53285 3
249 . 1 . 1 52 52 TYR N N 15 119.8474387 0.05811291494 . . . . . . . 52 TYR N . 53285 3
250 . 1 . 1 53 53 ILE H H 1 7.804509612 0.001154512102 . . . . . . . 53 ILE H . 53285 3
251 . 1 . 1 53 53 ILE C C 13 175.6797552 0.0008537830237 . . . . . . . 53 ILE C . 53285 3
252 . 1 . 1 53 53 ILE CA C 13 61.305804 0.01055875101 . . . . . . . 53 ILE CA . 53285 3
253 . 1 . 1 53 53 ILE CB C 13 38.95187751 0.05272126759 . . . . . . . 53 ILE CB . 53285 3
254 . 1 . 1 53 53 ILE N N 15 121.6802154 0.03475575834 . . . . . . . 53 ILE N . 53285 3
255 . 1 . 1 54 54 GLU H H 1 8.258939446 0.0008888353429 . . . . . . . 54 GLU H . 53285 3
256 . 1 . 1 54 54 GLU C C 13 176.3340305 0.004767454822 . . . . . . . 54 GLU C . 53285 3
257 . 1 . 1 54 54 GLU CA C 13 56.66857186 0.03705933837 . . . . . . . 54 GLU CA . 53285 3
258 . 1 . 1 54 54 GLU CB C 13 30.45027704 0.03299969158 . . . . . . . 54 GLU CB . 53285 3
259 . 1 . 1 54 54 GLU N N 15 123.8081193 0.01172339382 . . . . . . . 54 GLU N . 53285 3
260 . 1 . 1 55 55 MET H H 1 8.265048921 0.001557165909 . . . . . . . 55 MET H . 53285 3
261 . 1 . 1 55 55 MET C C 13 175.9485767 0.001472462027 . . . . . . . 55 MET C . 53285 3
262 . 1 . 1 55 55 MET CA C 13 55.63829247 0.01929550368 . . . . . . . 55 MET CA . 53285 3
263 . 1 . 1 55 55 MET CB C 13 33.04937334 0.02698803024 . . . . . . . 55 MET CB . 53285 3
264 . 1 . 1 55 55 MET N N 15 121.7431676 0.1019250829 . . . . . . . 55 MET N . 53285 3
265 . 1 . 1 56 56 LYS H H 1 8.223216994 0.001185835245 . . . . . . . 56 LYS H . 53285 3
266 . 1 . 1 56 56 LYS C C 13 175.9737344 0.006560351062 . . . . . . . 56 LYS C . 53285 3
267 . 1 . 1 56 56 LYS CA C 13 56.23295351 0.01684013381 . . . . . . . 56 LYS CA . 53285 3
268 . 1 . 1 56 56 LYS CB C 13 33.16985665 0.01508000805 . . . . . . . 56 LYS CB . 53285 3
269 . 1 . 1 56 56 LYS N N 15 121.7328718 0.07864129021 . . . . . . . 56 LYS N . 53285 3
270 . 1 . 1 57 57 ASN H H 1 8.374152349 0.003274118034 . . . . . . . 57 ASN H . 53285 3
271 . 1 . 1 57 57 ASN C C 13 174.5460727 0.005848743932 . . . . . . . 57 ASN C . 53285 3
272 . 1 . 1 57 57 ASN CA C 13 53.26636911 0.05207517042 . . . . . . . 57 ASN CA . 53285 3
273 . 1 . 1 57 57 ASN CB C 13 39.08907331 0.01296078109 . . . . . . . 57 ASN CB . 53285 3
274 . 1 . 1 57 57 ASN N N 15 119.4411187 0.02430021785 . . . . . . . 57 ASN N . 53285 3
275 . 1 . 1 58 58 HIS H H 1 8.101657326 0.002495250085 . . . . . . . 58 HIS H . 53285 3
276 . 1 . 1 58 58 HIS C C 13 173.8247068 0.01253489786 . . . . . . . 58 HIS C . 53285 3
277 . 1 . 1 58 58 HIS CA C 13 55.72051424 0.009366964158 . . . . . . . 58 HIS CA . 53285 3
278 . 1 . 1 58 58 HIS CB C 13 30.68372925 0.004201482284 . . . . . . . 58 HIS CB . 53285 3
279 . 1 . 1 58 58 HIS N N 15 118.9871634 0.07917434526 . . . . . . . 58 HIS N . 53285 3
280 . 1 . 1 59 59 ASP H H 1 8.155146239 0.007965655144 . . . . . . . 59 ASP H . 53285 3
281 . 1 . 1 59 59 ASP C C 13 180.9350399 0 . . . . . . . 59 ASP C . 53285 3
282 . 1 . 1 59 59 ASP CA C 13 56.09814665 0 . . . . . . . 59 ASP CA . 53285 3
283 . 1 . 1 59 59 ASP CB C 13 42.29118925 0 . . . . . . . 59 ASP CB . 53285 3
284 . 1 . 1 59 59 ASP N N 15 126.6890869 0.01880008742 . . . . . . . 59 ASP N . 53285 3
stop_
save_