Content for NMR-STAR saveframe, "assigned_chem_shift_list_1"
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 27985
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_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 $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err 0.3
_Assigned_chem_shift_list.Chem_shift_15N_err 0.3
_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
;
PANAV (http://panav.wishartlab.com/) is an efficient chemical shift validation
and re-referencing tool which has been used here to validate the chemical shift
referencing.
According to this online application tool, the chemical shifts may be deviated
from the reference database shifts as per the following:
CO: 0.05ppm CA: -0.24ppm CB: 0.08ppm N: 0.20ppm.
;
_Assigned_chem_shift_list.Details
;
Number of assignments: 398
Number of deviant assignments: 0
Number of suspicious assignments after ref-calibration when necessary: 4
Q8 H: 11.889
F17 H: 5.860
K20 H: 11.425
V58 H: 5.738
Description for high ppm values for protons from Q8 and K20: Strong deshielding
of the NH nucleus is caused by a downfield ring current shift due to the fact
that the NH proton lies directly in the plane of the imidazole ring, possibly
supplemented by an electric field effect from the polarizable imidazole ring.
These two interactions may play an important role in stabilizing parts of the
structure.
Description For very low ppm values for protons from F17 and V58: These are also
the characteristic peaks of CXCL8 molecule, and these are also reported the
human CXCL8 strcture.
Reference: Clore, G.M., Appella, E., Yamada, M., Matsushima, K. & Gronenborn, A.M. (1990)
The three-dimensional structure of interleukin-8 in solution. Biochemistry 29, 1689-1696.
;
_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' . . . 27985 1
2 '3D HNCA' . . . 27985 1
3 '3D HNCACB' . . . 27985 1
4 '3D CBCA(CO)NH' . . . 27985 1
5 '3D HNCO' . . . 27985 1
6 '3D 1H-15N TOCSY' . . . 27985 1
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 $CARA . . 27985 1
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 1 1 VAL HA H 1 4.10 0.020 . 1 . . . . . 1 VAL HA . 27985 1
2 . 1 . 1 1 1 VAL C C 13 176.46 0.3 . 1 . . . . . 1 VAL C . 27985 1
3 . 1 . 1 2 2 SER H H 1 8.467 0.020 . 1 . . . . . 2 SER H . 27985 1
4 . 1 . 1 2 2 SER HA H 1 4.36 0.020 . 1 . . . . . 2 SER HA . 27985 1
5 . 1 . 1 2 2 SER C C 13 174.89 0.3 . 1 . . . . . 2 SER C . 27985 1
6 . 1 . 1 2 2 SER CA C 13 58.650 0.3 . 1 . . . . . 2 SER CA . 27985 1
7 . 1 . 1 2 2 SER CB C 13 64.163 0.3 . 1 . . . . . 2 SER CB . 27985 1
8 . 1 . 1 2 2 SER N N 15 119.152 0.3 . 1 . . . . . 2 SER N . 27985 1
9 . 1 . 1 3 3 SER H H 1 8.312 0.020 . 1 . . . . . 3 SER H . 27985 1
10 . 1 . 1 3 3 SER HA H 1 4.29 0.020 . 1 . . . . . 3 SER HA . 27985 1
11 . 1 . 1 3 3 SER C C 13 174.46 0.3 . 1 . . . . . 3 SER C . 27985 1
12 . 1 . 1 3 3 SER CA C 13 58.882 0.3 . 1 . . . . . 3 SER CA . 27985 1
13 . 1 . 1 3 3 SER CB C 13 63.672 0.3 . 1 . . . . . 3 SER CB . 27985 1
14 . 1 . 1 3 3 SER N N 15 117.942 0.3 . 1 . . . . . 3 SER N . 27985 1
15 . 1 . 1 4 4 GLU H H 1 8.342 0.020 . 1 . . . . . 4 GLU H . 27985 1
16 . 1 . 1 4 4 GLU HA H 1 4.17 0.020 . 1 . . . . . 4 GLU HA . 27985 1
17 . 1 . 1 4 4 GLU C C 13 176.23 0.3 . 1 . . . . . 4 GLU C . 27985 1
18 . 1 . 1 4 4 GLU CA C 13 56.705 0.3 . 1 . . . . . 4 GLU CA . 27985 1
19 . 1 . 1 4 4 GLU CB C 13 29.955 0.3 . 1 . . . . . 4 GLU CB . 27985 1
20 . 1 . 1 4 4 GLU N N 15 121.882 0.3 . 1 . . . . . 4 GLU N . 27985 1
21 . 1 . 1 5 5 LEU H H 1 8.070 0.020 . 1 . . . . . 5 LEU H . 27985 1
22 . 1 . 1 5 5 LEU HA H 1 4.26 0.020 . 1 . . . . . 5 LEU HA . 27985 1
23 . 1 . 1 5 5 LEU C C 13 175.87 0.3 . 1 . . . . . 5 LEU C . 27985 1
24 . 1 . 1 5 5 LEU CA C 13 54.893 0.3 . 1 . . . . . 5 LEU CA . 27985 1
25 . 1 . 1 5 5 LEU CB C 13 41.791 0.3 . 1 . . . . . 5 LEU CB . 27985 1
26 . 1 . 1 5 5 LEU N N 15 122.755 0.3 . 1 . . . . . 5 LEU N . 27985 1
27 . 1 . 1 6 6 ARG H H 1 8.069 0.020 . 1 . . . . . 6 ARG H . 27985 1
28 . 1 . 1 6 6 ARG HA H 1 4.89 0.020 . 1 . . . . . 6 ARG HA . 27985 1
29 . 1 . 1 6 6 ARG C C 13 176.03 0.3 . 1 . . . . . 6 ARG C . 27985 1
30 . 1 . 1 6 6 ARG CA C 13 54.964 0.3 . 1 . . . . . 6 ARG CA . 27985 1
31 . 1 . 1 6 6 ARG CB C 13 31.671 0.3 . 1 . . . . . 6 ARG CB . 27985 1
32 . 1 . 1 6 6 ARG N N 15 120.676 0.3 . 1 . . . . . 6 ARG N . 27985 1
33 . 1 . 1 7 7 CYS H H 1 8.127 0.020 . 1 . . . . . 7 CYS H . 27985 1
34 . 1 . 1 7 7 CYS HA H 1 4.52 0.020 . 1 . . . . . 7 CYS HA . 27985 1
35 . 1 . 1 7 7 CYS C C 13 175.57 0.3 . 1 . . . . . 7 CYS C . 27985 1
36 . 1 . 1 7 7 CYS CA C 13 62.881 0.3 . 1 . . . . . 7 CYS CA . 27985 1
37 . 1 . 1 7 7 CYS CB C 13 39.767 0.3 . 1 . . . . . 7 CYS CB . 27985 1
38 . 1 . 1 7 7 CYS N N 15 119.060 0.3 . 1 . . . . . 7 CYS N . 27985 1
39 . 1 . 1 8 8 GLN H H 1 11.889 0.020 . 1 . . . . . 8 GLN H . 27985 1
40 . 1 . 1 8 8 GLN C C 13 177.90 0.3 . 1 . . . . . 8 GLN C . 27985 1
41 . 1 . 1 8 8 GLN CA C 13 57.080 0.3 . 1 . . . . . 8 GLN CA . 27985 1
42 . 1 . 1 8 8 GLN N N 15 126.159 0.3 . 1 . . . . . 8 GLN N . 27985 1
43 . 1 . 1 9 9 CYS H H 1 9.641 0.020 . 1 . . . . . 9 CYS H . 27985 1
44 . 1 . 1 9 9 CYS HA H 1 3.26 0.020 . 1 . . . . . 9 CYS HA . 27985 1
45 . 1 . 1 9 9 CYS C C 13 173.70 0.3 . 1 . . . . . 9 CYS C . 27985 1
46 . 1 . 1 9 9 CYS CA C 13 54.940 0.3 . 1 . . . . . 9 CYS CA . 27985 1
47 . 1 . 1 9 9 CYS CB C 13 43.076 0.3 . 1 . . . . . 9 CYS CB . 27985 1
48 . 1 . 1 9 9 CYS N N 15 121.023 0.3 . 1 . . . . . 9 CYS N . 27985 1
49 . 1 . 1 10 10 ILE H H 1 8.578 0.020 . 1 . . . . . 10 ILE H . 27985 1
50 . 1 . 1 10 10 ILE HA H 1 4.02 0.020 . 1 . . . . . 10 ILE HA . 27985 1
51 . 1 . 1 10 10 ILE C C 13 175.78 0.3 . 1 . . . . . 10 ILE C . 27985 1
52 . 1 . 1 10 10 ILE CA C 13 62.658 0.3 . 1 . . . . . 10 ILE CA . 27985 1
53 . 1 . 1 10 10 ILE CB C 13 38.477 0.3 . 1 . . . . . 10 ILE CB . 27985 1
54 . 1 . 1 10 10 ILE N N 15 122.131 0.3 . 1 . . . . . 10 ILE N . 27985 1
55 . 1 . 1 11 11 LYS H H 1 7.758 0.020 . 1 . . . . . 11 LYS H . 27985 1
56 . 1 . 1 11 11 LYS HA H 1 4.56 0.020 . 1 . . . . . 11 LYS HA . 27985 1
57 . 1 . 1 11 11 LYS C C 13 175.55 0.3 . 1 . . . . . 11 LYS C . 27985 1
58 . 1 . 1 11 11 LYS CA C 13 55.117 0.3 . 1 . . . . . 11 LYS CA . 27985 1
59 . 1 . 1 11 11 LYS CB C 13 34.768 0.3 . 1 . . . . . 11 LYS CB . 27985 1
60 . 1 . 1 11 11 LYS N N 15 118.498 0.3 . 1 . . . . . 11 LYS N . 27985 1
61 . 1 . 1 12 12 THR H H 1 8.329 0.020 . 1 . . . . . 12 THR H . 27985 1
62 . 1 . 1 12 12 THR HA H 1 4.42 0.020 . 1 . . . . . 12 THR HA . 27985 1
63 . 1 . 1 12 12 THR C C 13 173.82 0.3 . 1 . . . . . 12 THR C . 27985 1
64 . 1 . 1 12 12 THR CA C 13 60.706 0.3 . 1 . . . . . 12 THR CA . 27985 1
65 . 1 . 1 12 12 THR CB C 13 71.335 0.3 . 1 . . . . . 12 THR CB . 27985 1
66 . 1 . 1 12 12 THR N N 15 112.367 0.3 . 1 . . . . . 12 THR N . 27985 1
67 . 1 . 1 13 13 HIS H H 1 8.852 0.020 . 1 . . . . . 13 HIS H . 27985 1
68 . 1 . 1 13 13 HIS HA H 1 4.61 0.020 . 1 . . . . . 13 HIS HA . 27985 1
69 . 1 . 1 13 13 HIS C C 13 176.28 0.3 . 1 . . . . . 13 HIS C . 27985 1
70 . 1 . 1 13 13 HIS CA C 13 57.421 0.3 . 1 . . . . . 13 HIS CA . 27985 1
71 . 1 . 1 13 13 HIS CB C 13 32.017 0.3 . 1 . . . . . 13 HIS CB . 27985 1
72 . 1 . 1 13 13 HIS N N 15 123.525 0.3 . 1 . . . . . 13 HIS N . 27985 1
73 . 1 . 1 14 14 SER H H 1 8.127 0.020 . 1 . . . . . 14 SER H . 27985 1
74 . 1 . 1 14 14 SER HA H 1 4.74 0.020 . 1 . . . . . 14 SER HA . 27985 1
75 . 1 . 1 14 14 SER C C 13 174.42 0.3 . 1 . . . . . 14 SER C . 27985 1
76 . 1 . 1 14 14 SER CA C 13 59.746 0.3 . 1 . . . . . 14 SER CA . 27985 1
77 . 1 . 1 14 14 SER CB C 13 64.980 0.3 . 1 . . . . . 14 SER CB . 27985 1
78 . 1 . 1 14 14 SER N N 15 121.332 0.3 . 1 . . . . . 14 SER N . 27985 1
79 . 1 . 1 15 15 THR H H 1 6.867 0.020 . 1 . . . . . 15 THR H . 27985 1
80 . 1 . 1 15 15 THR HA H 1 4.24 0.020 . 1 . . . . . 15 THR HA . 27985 1
81 . 1 . 1 15 15 THR CA C 13 60.328 0.3 . 1 . . . . . 15 THR CA . 27985 1
82 . 1 . 1 15 15 THR CB C 13 70.102 0.3 . 1 . . . . . 15 THR CB . 27985 1
83 . 1 . 1 15 15 THR N N 15 118.837 0.3 . 1 . . . . . 15 THR N . 27985 1
84 . 1 . 1 17 17 PHE H H 1 5.860 0.020 . 1 . . . . . 17 PHE H . 27985 1
85 . 1 . 1 17 17 PHE HA H 1 4.80 0.020 . 1 . . . . . 17 PHE HA . 27985 1
86 . 1 . 1 17 17 PHE C C 13 174.61 0.3 . 1 . . . . . 17 PHE C . 27985 1
87 . 1 . 1 17 17 PHE CA C 13 54.511 0.3 . 1 . . . . . 17 PHE CA . 27985 1
88 . 1 . 1 17 17 PHE CB C 13 41.501 0.3 . 1 . . . . . 17 PHE CB . 27985 1
89 . 1 . 1 17 17 PHE N N 15 114.993 0.3 . 1 . . . . . 17 PHE N . 27985 1
90 . 1 . 1 18 18 HIS H H 1 8.578 0.020 . 1 . . . . . 18 HIS H . 27985 1
91 . 1 . 1 18 18 HIS HA H 1 4.02 0.020 . 1 . . . . . 18 HIS HA . 27985 1
92 . 1 . 1 18 18 HIS CA C 13 56.158 0.3 . 1 . . . . . 18 HIS CA . 27985 1
93 . 1 . 1 18 18 HIS CB C 13 32.164 0.3 . 1 . . . . . 18 HIS CB . 27985 1
94 . 1 . 1 18 18 HIS N N 15 122.172 0.3 . 1 . . . . . 18 HIS N . 27985 1
95 . 1 . 1 20 20 LYS H H 1 11.425 0.020 . 1 . . . . . 20 LYS H . 27985 1
96 . 1 . 1 20 20 LYS HA H 1 4.33 0.020 . 1 . . . . . 20 LYS HA . 27985 1
97 . 1 . 1 20 20 LYS C C 13 177.35 0.3 . 1 . . . . . 20 LYS C . 27985 1
98 . 1 . 1 20 20 LYS CA C 13 58.309 0.3 . 1 . . . . . 20 LYS CA . 27985 1
99 . 1 . 1 20 20 LYS CB C 13 30.786 0.3 . 1 . . . . . 20 LYS CB . 27985 1
100 . 1 . 1 20 20 LYS N N 15 123.522 0.3 . 1 . . . . . 20 LYS N . 27985 1
101 . 1 . 1 21 21 TYR H H 1 7.758 0.020 . 1 . . . . . 21 TYR H . 27985 1
102 . 1 . 1 21 21 TYR HA H 1 4.62 0.020 . 1 . . . . . 21 TYR HA . 27985 1
103 . 1 . 1 21 21 TYR C C 13 175.07 0.3 . 1 . . . . . 21 TYR C . 27985 1
104 . 1 . 1 21 21 TYR CA C 13 59.345 0.3 . 1 . . . . . 21 TYR CA . 27985 1
105 . 1 . 1 21 21 TYR CB C 13 38.620 0.3 . 1 . . . . . 21 TYR CB . 27985 1
106 . 1 . 1 21 21 TYR N N 15 117.619 0.3 . 1 . . . . . 21 TYR N . 27985 1
107 . 1 . 1 22 22 ILE H H 1 7.936 0.020 . 1 . . . . . 22 ILE H . 27985 1
108 . 1 . 1 22 22 ILE HA H 1 3.50 0.020 . 1 . . . . . 22 ILE HA . 27985 1
109 . 1 . 1 22 22 ILE C C 13 173.16 0.3 . 1 . . . . . 22 ILE C . 27985 1
110 . 1 . 1 22 22 ILE CA C 13 64.106 0.3 . 1 . . . . . 22 ILE CA . 27985 1
111 . 1 . 1 22 22 ILE CB C 13 38.678 0.3 . 1 . . . . . 22 ILE CB . 27985 1
112 . 1 . 1 22 22 ILE N N 15 119.472 0.3 . 1 . . . . . 22 ILE N . 27985 1
113 . 1 . 1 23 23 LYS H H 1 8.687 0.020 . 1 . . . . . 23 LYS H . 27985 1
114 . 1 . 1 23 23 LYS HA H 1 4.25 0.020 . 1 . . . . . 23 LYS HA . 27985 1
115 . 1 . 1 23 23 LYS C C 13 175.23 0.3 . 1 . . . . . 23 LYS C . 27985 1
116 . 1 . 1 23 23 LYS CA C 13 57.011 0.3 . 1 . . . . . 23 LYS CA . 27985 1
117 . 1 . 1 23 23 LYS CB C 13 33.852 0.3 . 1 . . . . . 23 LYS CB . 27985 1
118 . 1 . 1 23 23 LYS N N 15 125.711 0.3 . 1 . . . . . 23 LYS N . 27985 1
119 . 1 . 1 24 24 GLU H H 1 7.735 0.020 . 1 . . . . . 24 GLU H . 27985 1
120 . 1 . 1 24 24 GLU HA H 1 5.42 0.020 . 1 . . . . . 24 GLU HA . 27985 1
121 . 1 . 1 24 24 GLU C C 13 172.95 0.3 . 1 . . . . . 24 GLU C . 27985 1
122 . 1 . 1 24 24 GLU CA C 13 54.331 0.3 . 1 . . . . . 24 GLU CA . 27985 1
123 . 1 . 1 24 24 GLU CB C 13 33.984 0.3 . 1 . . . . . 24 GLU CB . 27985 1
124 . 1 . 1 24 24 GLU N N 15 116.641 0.3 . 1 . . . . . 24 GLU N . 27985 1
125 . 1 . 1 25 25 LEU H H 1 9.049 0.020 . 1 . . . . . 25 LEU H . 27985 1
126 . 1 . 1 25 25 LEU HA H 1 4.60 0.020 . 1 . . . . . 25 LEU HA . 27985 1
127 . 1 . 1 25 25 LEU C C 13 173.45 0.3 . 1 . . . . . 25 LEU C . 27985 1
128 . 1 . 1 25 25 LEU CA C 13 53.986 0.3 . 1 . . . . . 25 LEU CA . 27985 1
129 . 1 . 1 25 25 LEU CB C 13 47.421 0.3 . 1 . . . . . 25 LEU CB . 27985 1
130 . 1 . 1 25 25 LEU N N 15 124.605 0.3 . 1 . . . . . 25 LEU N . 27985 1
131 . 1 . 1 26 26 ARG H H 1 9.043 0.020 . 1 . . . . . 26 ARG H . 27985 1
132 . 1 . 1 26 26 ARG HA H 1 5.58 0.020 . 1 . . . . . 26 ARG HA . 27985 1
133 . 1 . 1 26 26 ARG C C 13 174.23 0.3 . 1 . . . . . 26 ARG C . 27985 1
134 . 1 . 1 26 26 ARG CA C 13 54.715 0.3 . 1 . . . . . 26 ARG CA . 27985 1
135 . 1 . 1 26 26 ARG CB C 13 33.827 0.3 . 1 . . . . . 26 ARG CB . 27985 1
136 . 1 . 1 26 26 ARG N N 15 126.694 0.3 . 1 . . . . . 26 ARG N . 27985 1
137 . 1 . 1 27 27 VAL H H 1 9.368 0.020 . 1 . . . . . 27 VAL H . 27985 1
138 . 1 . 1 27 27 VAL HA H 1 4.90 0.020 . 1 . . . . . 27 VAL HA . 27985 1
139 . 1 . 1 27 27 VAL C C 13 174.43 0.3 . 1 . . . . . 27 VAL C . 27985 1
140 . 1 . 1 27 27 VAL CA C 13 61.180 0.3 . 1 . . . . . 27 VAL CA . 27985 1
141 . 1 . 1 27 27 VAL CB C 13 33.885 0.3 . 1 . . . . . 27 VAL CB . 27985 1
142 . 1 . 1 27 27 VAL N N 15 124.398 0.3 . 1 . . . . . 27 VAL N . 27985 1
143 . 1 . 1 28 28 ILE H H 1 9.468 0.020 . 1 . . . . . 28 ILE H . 27985 1
144 . 1 . 1 28 28 ILE C C 13 176.83 0.3 . 1 . . . . . 28 ILE C . 27985 1
145 . 1 . 1 28 28 ILE CA C 13 61.107 0.3 . 1 . . . . . 28 ILE CA . 27985 1
146 . 1 . 1 28 28 ILE CB C 13 40.053 0.3 . 1 . . . . . 28 ILE CB . 27985 1
147 . 1 . 1 28 28 ILE N N 15 127.907 0.3 . 1 . . . . . 28 ILE N . 27985 1
148 . 1 . 1 29 29 ASP H H 1 8.581 0.020 . 1 . . . . . 29 ASP H . 27985 1
149 . 1 . 1 29 29 ASP HA H 1 4.78 0.020 . 1 . . . . . 29 ASP HA . 27985 1
150 . 1 . 1 29 29 ASP C C 13 177.39 0.3 . 1 . . . . . 29 ASP C . 27985 1
151 . 1 . 1 29 29 ASP CA C 13 54.389 0.3 . 1 . . . . . 29 ASP CA . 27985 1
152 . 1 . 1 29 29 ASP CB C 13 41.646 0.3 . 1 . . . . . 29 ASP CB . 27985 1
153 . 1 . 1 29 29 ASP N N 15 125.711 0.3 . 1 . . . . . 29 ASP N . 27985 1
154 . 1 . 1 30 30 SER H H 1 8.477 0.020 . 1 . . . . . 30 SER H . 27985 1
155 . 1 . 1 30 30 SER HA H 1 4.09 0.020 . 1 . . . . . 30 SER HA . 27985 1
156 . 1 . 1 30 30 SER C C 13 173.44 0.3 . 1 . . . . . 30 SER C . 27985 1
157 . 1 . 1 30 30 SER CA C 13 58.369 0.3 . 1 . . . . . 30 SER CA . 27985 1
158 . 1 . 1 30 30 SER CB C 13 64.903 0.3 . 1 . . . . . 30 SER CB . 27985 1
159 . 1 . 1 30 30 SER N N 15 118.658 0.3 . 1 . . . . . 30 SER N . 27985 1
160 . 1 . 1 31 31 GLY H H 1 8.039 0.020 . 1 . . . . . 31 GLY H . 27985 1
161 . 1 . 1 31 31 GLY HA2 H 1 4.69 0.020 . 1 . . . . . 31 GLY HA . 27985 1
162 . 1 . 1 31 31 GLY HA3 H 1 4.69 0.020 . 1 . . . . . 31 GLY HA . 27985 1
163 . 1 . 1 31 31 GLY CA C 13 45.841 0.3 . 1 . . . . . 31 GLY CA . 27985 1
164 . 1 . 1 31 31 GLY N N 15 106.119 0.3 . 1 . . . . . 31 GLY N . 27985 1
165 . 1 . 1 33 33 HIS H H 1 8.156 0.020 . 1 . . . . . 33 HIS H . 27985 1
166 . 1 . 1 33 33 HIS HA H 1 4.20 0.020 . 1 . . . . . 33 HIS HA . 27985 1
167 . 1 . 1 33 33 HIS C C 13 173.98 0.3 . 1 . . . . . 33 HIS C . 27985 1
168 . 1 . 1 33 33 HIS CA C 13 56.499 0.3 . 1 . . . . . 33 HIS CA . 27985 1
169 . 1 . 1 33 33 HIS CB C 13 30.512 0.3 . 1 . . . . . 33 HIS CB . 27985 1
170 . 1 . 1 33 33 HIS N N 15 111.785 0.3 . 1 . . . . . 33 HIS N . 27985 1
171 . 1 . 1 34 34 CYS H H 1 6.465 0.020 . 1 . . . . . 34 CYS H . 27985 1
172 . 1 . 1 34 34 CYS HA H 1 4.37 0.020 . 1 . . . . . 34 CYS HA . 27985 1
173 . 1 . 1 34 34 CYS C C 13 172.61 0.3 . 1 . . . . . 34 CYS C . 27985 1
174 . 1 . 1 34 34 CYS CA C 13 57.282 0.3 . 1 . . . . . 34 CYS CA . 27985 1
175 . 1 . 1 34 34 CYS CB C 13 41.936 0.3 . 1 . . . . . 34 CYS CB . 27985 1
176 . 1 . 1 34 34 CYS N N 15 116.524 0.3 . 1 . . . . . 34 CYS N . 27985 1
177 . 1 . 1 35 35 GLU H H 1 9.187 0.020 . 1 . . . . . 35 GLU H . 27985 1
178 . 1 . 1 35 35 GLU HA H 1 4.05 0.020 . 1 . . . . . 35 GLU HA . 27985 1
179 . 1 . 1 35 35 GLU C C 13 175.07 0.3 . 1 . . . . . 35 GLU C . 27985 1
180 . 1 . 1 35 35 GLU CA C 13 58.594 0.3 . 1 . . . . . 35 GLU CA . 27985 1
181 . 1 . 1 35 35 GLU CB C 13 29.338 0.3 . 1 . . . . . 35 GLU CB . 27985 1
182 . 1 . 1 35 35 GLU N N 15 127.693 0.3 . 1 . . . . . 35 GLU N . 27985 1
183 . 1 . 1 36 36 ASN H H 1 7.444 0.020 . 1 . . . . . 36 ASN H . 27985 1
184 . 1 . 1 36 36 ASN HA H 1 5.02 0.020 . 1 . . . . . 36 ASN HA . 27985 1
185 . 1 . 1 36 36 ASN C C 13 175.18 0.3 . 1 . . . . . 36 ASN C . 27985 1
186 . 1 . 1 36 36 ASN CA C 13 51.687 0.3 . 1 . . . . . 36 ASN CA . 27985 1
187 . 1 . 1 36 36 ASN CB C 13 41.357 0.3 . 1 . . . . . 36 ASN CB . 27985 1
188 . 1 . 1 36 36 ASN N N 15 115.865 0.3 . 1 . . . . . 36 ASN N . 27985 1
189 . 1 . 1 37 37 SER H H 1 8.589 0.020 . 1 . . . . . 37 SER H . 27985 1
190 . 1 . 1 37 37 SER HA H 1 4.62 0.020 . 1 . . . . . 37 SER HA . 27985 1
191 . 1 . 1 37 37 SER C C 13 173.54 0.3 . 1 . . . . . 37 SER C . 27985 1
192 . 1 . 1 37 37 SER CA C 13 58.529 0.3 . 1 . . . . . 37 SER CA . 27985 1
193 . 1 . 1 37 37 SER CB C 13 64.057 0.3 . 1 . . . . . 37 SER CB . 27985 1
194 . 1 . 1 37 37 SER N N 15 118.054 0.3 . 1 . . . . . 37 SER N . 27985 1
195 . 1 . 1 38 38 GLU H H 1 8.687 0.020 . 1 . . . . . 38 GLU H . 27985 1
196 . 1 . 1 38 38 GLU HA H 1 4.80 0.020 . 1 . . . . . 38 GLU HA . 27985 1
197 . 1 . 1 38 38 GLU C C 13 174.68 0.3 . 1 . . . . . 38 GLU C . 27985 1
198 . 1 . 1 38 38 GLU CA C 13 56.215 0.3 . 1 . . . . . 38 GLU CA . 27985 1
199 . 1 . 1 38 38 GLU CB C 13 34.205 0.3 . 1 . . . . . 38 GLU CB . 27985 1
200 . 1 . 1 38 38 GLU N N 15 120.252 0.3 . 1 . . . . . 38 GLU N . 27985 1
201 . 1 . 1 39 39 ILE H H 1 8.417 0.020 . 1 . . . . . 39 ILE H . 27985 1
202 . 1 . 1 39 39 ILE HA H 1 4.92 0.020 . 1 . . . . . 39 ILE HA . 27985 1
203 . 1 . 1 39 39 ILE C C 13 174.11 0.3 . 1 . . . . . 39 ILE C . 27985 1
204 . 1 . 1 39 39 ILE CA C 13 60.666 0.3 . 1 . . . . . 39 ILE CA . 27985 1
205 . 1 . 1 39 39 ILE CB C 13 39.981 0.3 . 1 . . . . . 39 ILE CB . 27985 1
206 . 1 . 1 39 39 ILE N N 15 120.666 0.3 . 1 . . . . . 39 ILE N . 27985 1
207 . 1 . 1 40 40 ILE H H 1 9.186 0.020 . 1 . . . . . 40 ILE H . 27985 1
208 . 1 . 1 40 40 ILE HA H 1 4.78 0.020 . 1 . . . . . 40 ILE HA . 27985 1
209 . 1 . 1 40 40 ILE C C 13 176.71 0.3 . 1 . . . . . 40 ILE C . 27985 1
210 . 1 . 1 40 40 ILE CA C 13 58.590 0.3 . 1 . . . . . 40 ILE CA . 27985 1
211 . 1 . 1 40 40 ILE CB C 13 39.193 0.3 . 1 . . . . . 40 ILE CB . 27985 1
212 . 1 . 1 40 40 ILE N N 15 127.726 0.3 . 1 . . . . . 40 ILE N . 27985 1
213 . 1 . 1 41 41 VAL H H 1 9.227 0.020 . 1 . . . . . 41 VAL H . 27985 1
214 . 1 . 1 41 41 VAL HA H 1 5.08 0.020 . 1 . . . . . 41 VAL HA . 27985 1
215 . 1 . 1 41 41 VAL C C 13 173.95 0.3 . 1 . . . . . 41 VAL C . 27985 1
216 . 1 . 1 41 41 VAL CA C 13 58.725 0.3 . 1 . . . . . 41 VAL CA . 27985 1
217 . 1 . 1 41 41 VAL CB C 13 34.334 0.3 . 1 . . . . . 41 VAL CB . 27985 1
218 . 1 . 1 41 41 VAL N N 15 122.429 0.3 . 1 . . . . . 41 VAL N . 27985 1
219 . 1 . 1 42 42 LYS H H 1 8.615 0.020 . 1 . . . . . 42 LYS H . 27985 1
220 . 1 . 1 42 42 LYS HA H 1 4.89 0.020 . 1 . . . . . 42 LYS HA . 27985 1
221 . 1 . 1 42 42 LYS C C 13 176.07 0.3 . 1 . . . . . 42 LYS C . 27985 1
222 . 1 . 1 42 42 LYS CA C 13 54.603 0.3 . 1 . . . . . 42 LYS CA . 27985 1
223 . 1 . 1 42 42 LYS CB C 13 34.401 0.3 . 1 . . . . . 42 LYS CB . 27985 1
224 . 1 . 1 42 42 LYS N N 15 123.209 0.3 . 1 . . . . . 42 LYS N . 27985 1
225 . 1 . 1 43 43 LEU H H 1 8.795 0.020 . 1 . . . . . 43 LEU H . 27985 1
226 . 1 . 1 43 43 LEU HA H 1 5.02 0.020 . 1 . . . . . 43 LEU HA . 27985 1
227 . 1 . 1 43 43 LEU C C 13 179.79 0.3 . 1 . . . . . 43 LEU C . 27985 1
228 . 1 . 1 43 43 LEU CA C 13 53.846 0.3 . 1 . . . . . 43 LEU CA . 27985 1
229 . 1 . 1 43 43 LEU CB C 13 42.008 0.3 . 1 . . . . . 43 LEU CB . 27985 1
230 . 1 . 1 43 43 LEU N N 15 125.163 0.3 . 1 . . . . . 43 LEU N . 27985 1
231 . 1 . 1 44 44 PHE H H 1 8.687 0.020 . 1 . . . . . 44 PHE H . 27985 1
232 . 1 . 1 44 44 PHE HA H 1 4.80 0.020 . 1 . . . . . 44 PHE HA . 27985 1
233 . 1 . 1 44 44 PHE C C 13 176.39 0.3 . 1 . . . . . 44 PHE C . 27985 1
234 . 1 . 1 44 44 PHE CA C 13 62.731 0.3 . 1 . . . . . 44 PHE CA . 27985 1
235 . 1 . 1 44 44 PHE CB C 13 39.273 0.3 . 1 . . . . . 44 PHE CB . 27985 1
236 . 1 . 1 44 44 PHE N N 15 120.259 0.3 . 1 . . . . . 44 PHE N . 27985 1
237 . 1 . 1 45 45 ASN H H 1 7.505 0.020 . 1 . . . . . 45 ASN H . 27985 1
238 . 1 . 1 45 45 ASN HA H 1 4.35 0.020 . 1 . . . . . 45 ASN HA . 27985 1
239 . 1 . 1 45 45 ASN C C 13 176.00 0.3 . 1 . . . . . 45 ASN C . 27985 1
240 . 1 . 1 45 45 ASN CA C 13 52.643 0.3 . 1 . . . . . 45 ASN CA . 27985 1
241 . 1 . 1 45 45 ASN CB C 13 37.029 0.3 . 1 . . . . . 45 ASN CB . 27985 1
242 . 1 . 1 45 45 ASN N N 15 115.219 0.3 . 1 . . . . . 45 ASN N . 27985 1
243 . 1 . 1 46 46 GLY H H 1 7.959 0.020 . 1 . . . . . 46 GLY H . 27985 1
244 . 1 . 1 46 46 GLY HA2 H 1 4.23 0.020 . 1 . . . . . 46 GLY HA . 27985 1
245 . 1 . 1 46 46 GLY HA3 H 1 4.23 0.020 . 1 . . . . . 46 GLY HA . 27985 1
246 . 1 . 1 46 46 GLY C C 13 174.25 0.3 . 1 . . . . . 46 GLY C . 27985 1
247 . 1 . 1 46 46 GLY CA C 13 45.008 0.3 . 1 . . . . . 46 GLY CA . 27985 1
248 . 1 . 1 46 46 GLY N N 15 107.657 0.3 . 1 . . . . . 46 GLY N . 27985 1
249 . 1 . 1 47 47 ASN H H 1 7.944 0.020 . 1 . . . . . 47 ASN H . 27985 1
250 . 1 . 1 47 47 ASN HA H 1 4.44 0.020 . 1 . . . . . 47 ASN HA . 27985 1
251 . 1 . 1 47 47 ASN C C 13 173.63 0.3 . 1 . . . . . 47 ASN C . 27985 1
252 . 1 . 1 47 47 ASN CA C 13 53.753 0.3 . 1 . . . . . 47 ASN CA . 27985 1
253 . 1 . 1 47 47 ASN CB C 13 38.519 0.3 . 1 . . . . . 47 ASN CB . 27985 1
254 . 1 . 1 47 47 ASN N N 15 119.690 0.3 . 1 . . . . . 47 ASN N . 27985 1
255 . 1 . 1 48 48 GLU H H 1 8.335 0.020 . 1 . . . . . 48 GLU H . 27985 1
256 . 1 . 1 48 48 GLU HA H 1 4.29 0.020 . 1 . . . . . 48 GLU HA . 27985 1
257 . 1 . 1 48 48 GLU C C 13 176.32 0.3 . 1 . . . . . 48 GLU C . 27985 1
258 . 1 . 1 48 48 GLU CA C 13 56.678 0.3 . 1 . . . . . 48 GLU CA . 27985 1
259 . 1 . 1 48 48 GLU CB C 13 29.987 0.3 . 1 . . . . . 48 GLU CB . 27985 1
260 . 1 . 1 48 48 GLU N N 15 121.566 0.3 . 1 . . . . . 48 GLU N . 27985 1
261 . 1 . 1 49 49 VAL H H 1 8.955 0.020 . 1 . . . . . 49 VAL H . 27985 1
262 . 1 . 1 49 49 VAL HA H 1 4.46 0.020 . 1 . . . . . 49 VAL HA . 27985 1
263 . 1 . 1 49 49 VAL C C 13 174.32 0.3 . 1 . . . . . 49 VAL C . 27985 1
264 . 1 . 1 49 49 VAL CA C 13 59.919 0.3 . 1 . . . . . 49 VAL CA . 27985 1
265 . 1 . 1 49 49 VAL CB C 13 35.637 0.3 . 1 . . . . . 49 VAL CB . 27985 1
266 . 1 . 1 49 49 VAL N N 15 119.046 0.3 . 1 . . . . . 49 VAL N . 27985 1
267 . 1 . 1 50 50 CYS H H 1 8.897 0.020 . 1 . . . . . 50 CYS H . 27985 1
268 . 1 . 1 50 50 CYS HA H 1 5.61 0.020 . 1 . . . . . 50 CYS HA . 27985 1
269 . 1 . 1 50 50 CYS C C 13 173.86 0.3 . 1 . . . . . 50 CYS C . 27985 1
270 . 1 . 1 50 50 CYS CA C 13 57.146 0.3 . 1 . . . . . 50 CYS CA . 27985 1
271 . 1 . 1 50 50 CYS CB C 13 48.667 0.3 . 1 . . . . . 50 CYS CB . 27985 1
272 . 1 . 1 50 50 CYS N N 15 121.996 0.3 . 1 . . . . . 50 CYS N . 27985 1
273 . 1 . 1 51 51 LEU H H 1 8.824 0.020 . 1 . . . . . 51 LEU H . 27985 1
274 . 1 . 1 51 51 LEU HA H 1 4.82 0.020 . 1 . . . . . 51 LEU HA . 27985 1
275 . 1 . 1 51 51 LEU C C 13 175.57 0.3 . 1 . . . . . 51 LEU C . 27985 1
276 . 1 . 1 51 51 LEU CA C 13 52.463 0.3 . 1 . . . . . 51 LEU CA . 27985 1
277 . 1 . 1 51 51 LEU CB C 13 44.895 0.3 . 1 . . . . . 51 LEU CB . 27985 1
278 . 1 . 1 51 51 LEU N N 15 120.794 0.3 . 1 . . . . . 51 LEU N . 27985 1
279 . 1 . 1 52 52 ASP H H 1 9.117 0.020 . 1 . . . . . 52 ASP H . 27985 1
280 . 1 . 1 52 52 ASP CA C 13 51.070 0.3 . 1 . . . . . 52 ASP CA . 27985 1
281 . 1 . 1 52 52 ASP CB C 13 44.759 0.3 . 1 . . . . . 52 ASP CB . 27985 1
282 . 1 . 1 52 52 ASP N N 15 123.740 0.3 . 1 . . . . . 52 ASP N . 27985 1
283 . 1 . 1 54 54 LYS H H 1 8.015 0.020 . 1 . . . . . 54 LYS H . 27985 1
284 . 1 . 1 54 54 LYS HA H 1 3.86 0.020 . 1 . . . . . 54 LYS HA . 27985 1
285 . 1 . 1 54 54 LYS C C 13 177.90 0.3 . 1 . . . . . 54 LYS C . 27985 1
286 . 1 . 1 54 54 LYS CA C 13 57.161 0.3 . 1 . . . . . 54 LYS CA . 27985 1
287 . 1 . 1 54 54 LYS CB C 13 31.956 0.3 . 1 . . . . . 54 LYS CB . 27985 1
288 . 1 . 1 54 54 LYS N N 15 113.248 0.3 . 1 . . . . . 54 LYS N . 27985 1
289 . 1 . 1 55 55 GLU H H 1 7.468 0.020 . 1 . . . . . 55 GLU H . 27985 1
290 . 1 . 1 55 55 GLU HA H 1 4.14 0.020 . 1 . . . . . 55 GLU HA . 27985 1
291 . 1 . 1 55 55 GLU C C 13 177.39 0.3 . 1 . . . . . 55 GLU C . 27985 1
292 . 1 . 1 55 55 GLU CA C 13 55.868 0.3 . 1 . . . . . 55 GLU CA . 27985 1
293 . 1 . 1 55 55 GLU CB C 13 30.218 0.3 . 1 . . . . . 55 GLU CB . 27985 1
294 . 1 . 1 55 55 GLU N N 15 119.260 0.3 . 1 . . . . . 55 GLU N . 27985 1
295 . 1 . 1 56 56 LYS H H 1 8.806 0.020 . 1 . . . . . 56 LYS H . 27985 1
296 . 1 . 1 56 56 LYS HA H 1 3.64 0.020 . 1 . . . . . 56 LYS HA . 27985 1
297 . 1 . 1 56 56 LYS C C 13 180.38 0.3 . 1 . . . . . 56 LYS C . 27985 1
298 . 1 . 1 56 56 LYS CA C 13 59.968 0.3 . 1 . . . . . 56 LYS CA . 27985 1
299 . 1 . 1 56 56 LYS CB C 13 30.689 0.3 . 1 . . . . . 56 LYS CB . 27985 1
300 . 1 . 1 56 56 LYS N N 15 126.257 0.3 . 1 . . . . . 56 LYS N . 27985 1
301 . 1 . 1 57 57 TRP H H 1 9.079 0.020 . 1 . . . . . 57 TRP H . 27985 1
302 . 1 . 1 57 57 TRP HA H 1 4.26 0.020 . 1 . . . . . 57 TRP HA . 27985 1
303 . 1 . 1 57 57 TRP C C 13 178.11 0.3 . 1 . . . . . 57 TRP C . 27985 1
304 . 1 . 1 57 57 TRP CA C 13 60.139 0.3 . 1 . . . . . 57 TRP CA . 27985 1
305 . 1 . 1 57 57 TRP CB C 13 26.297 0.3 . 1 . . . . . 57 TRP CB . 27985 1
306 . 1 . 1 57 57 TRP N N 15 117.875 0.3 . 1 . . . . . 57 TRP N . 27985 1
307 . 1 . 1 58 58 VAL H H 1 5.738 0.020 . 1 . . . . . 58 VAL H . 27985 1
308 . 1 . 1 58 58 VAL HA H 1 4.85 0.020 . 1 . . . . . 58 VAL HA . 27985 1
309 . 1 . 1 58 58 VAL C C 13 176.74 0.3 . 1 . . . . . 58 VAL C . 27985 1
310 . 1 . 1 58 58 VAL CA C 13 65.626 0.3 . 1 . . . . . 58 VAL CA . 27985 1
311 . 1 . 1 58 58 VAL CB C 13 30.859 0.3 . 1 . . . . . 58 VAL CB . 27985 1
312 . 1 . 1 58 58 VAL N N 15 124.400 0.3 . 1 . . . . . 58 VAL N . 27985 1
313 . 1 . 1 59 59 GLN H H 1 7.392 0.020 . 1 . . . . . 59 GLN H . 27985 1
314 . 1 . 1 59 59 GLN HA H 1 3.52 0.020 . 1 . . . . . 59 GLN HA . 27985 1
315 . 1 . 1 59 59 GLN C C 13 179.59 0.3 . 1 . . . . . 59 GLN C . 27985 1
316 . 1 . 1 59 59 GLN CA C 13 59.083 0.3 . 1 . . . . . 59 GLN CA . 27985 1
317 . 1 . 1 59 59 GLN CB C 13 26.497 0.3 . 1 . . . . . 59 GLN CB . 27985 1
318 . 1 . 1 59 59 GLN N N 15 117.503 0.3 . 1 . . . . . 59 GLN N . 27985 1
319 . 1 . 1 60 60 LYS H H 1 7.797 0.020 . 1 . . . . . 60 LYS H . 27985 1
320 . 1 . 1 60 60 LYS HA H 1 4.02 0.020 . 1 . . . . . 60 LYS HA . 27985 1
321 . 1 . 1 60 60 LYS C C 13 178.67 0.3 . 1 . . . . . 60 LYS C . 27985 1
322 . 1 . 1 60 60 LYS CA C 13 59.455 0.3 . 1 . . . . . 60 LYS CA . 27985 1
323 . 1 . 1 60 60 LYS CB C 13 32.015 0.3 . 1 . . . . . 60 LYS CB . 27985 1
324 . 1 . 1 60 60 LYS N N 15 118.155 0.3 . 1 . . . . . 60 LYS N . 27985 1
325 . 1 . 1 61 61 VAL H H 1 8.133 0.020 . 1 . . . . . 61 VAL H . 27985 1
326 . 1 . 1 61 61 VAL HA H 1 3.67 0.020 . 1 . . . . . 61 VAL HA . 27985 1
327 . 1 . 1 61 61 VAL C C 13 177.65 0.3 . 1 . . . . . 61 VAL C . 27985 1
328 . 1 . 1 61 61 VAL CA C 13 67.147 0.3 . 1 . . . . . 61 VAL CA . 27985 1
329 . 1 . 1 61 61 VAL CB C 13 31.496 0.3 . 1 . . . . . 61 VAL CB . 27985 1
330 . 1 . 1 61 61 VAL N N 15 118.049 0.3 . 1 . . . . . 61 VAL N . 27985 1
331 . 1 . 1 62 62 VAL H H 1 8.290 0.020 . 1 . . . . . 62 VAL H . 27985 1
332 . 1 . 1 62 62 VAL HA H 1 3.39 0.020 . 1 . . . . . 62 VAL HA . 27985 1
333 . 1 . 1 62 62 VAL C C 13 177.19 0.3 . 1 . . . . . 62 VAL C . 27985 1
334 . 1 . 1 62 62 VAL CA C 13 67.355 0.3 . 1 . . . . . 62 VAL CA . 27985 1
335 . 1 . 1 62 62 VAL CB C 13 31.293 0.3 . 1 . . . . . 62 VAL CB . 27985 1
336 . 1 . 1 62 62 VAL N N 15 119.040 0.3 . 1 . . . . . 62 VAL N . 27985 1
337 . 1 . 1 63 63 GLN H H 1 7.404 0.020 . 1 . . . . . 63 GLN H . 27985 1
338 . 1 . 1 63 63 GLN HA H 1 3.86 0.020 . 1 . . . . . 63 GLN HA . 27985 1
339 . 1 . 1 63 63 GLN C C 13 179.02 0.3 . 1 . . . . . 63 GLN C . 27985 1
340 . 1 . 1 63 63 GLN CA C 13 59.198 0.3 . 1 . . . . . 63 GLN CA . 27985 1
341 . 1 . 1 63 63 GLN CB C 13 28.101 0.3 . 1 . . . . . 63 GLN CB . 27985 1
342 . 1 . 1 63 63 GLN N N 15 117.405 0.3 . 1 . . . . . 63 GLN N . 27985 1
343 . 1 . 1 64 64 ILE H H 1 8.128 0.020 . 1 . . . . . 64 ILE H . 27985 1
344 . 1 . 1 64 64 ILE HA H 1 3.52 0.020 . 1 . . . . . 64 ILE HA . 27985 1
345 . 1 . 1 64 64 ILE C C 13 178.63 0.3 . 1 . . . . . 64 ILE C . 27985 1
346 . 1 . 1 64 64 ILE CA C 13 65.474 0.3 . 1 . . . . . 64 ILE CA . 27985 1
347 . 1 . 1 64 64 ILE CB C 13 38.026 0.3 . 1 . . . . . 64 ILE CB . 27985 1
348 . 1 . 1 64 64 ILE N N 15 120.452 0.3 . 1 . . . . . 64 ILE N . 27985 1
349 . 1 . 1 65 65 PHE H H 1 8.419 0.020 . 1 . . . . . 65 PHE H . 27985 1
350 . 1 . 1 65 65 PHE HA H 1 4.17 0.020 . 1 . . . . . 65 PHE HA . 27985 1
351 . 1 . 1 65 65 PHE C C 13 177.12 0.3 . 1 . . . . . 65 PHE C . 27985 1
352 . 1 . 1 65 65 PHE CA C 13 61.865 0.3 . 1 . . . . . 65 PHE CA . 27985 1
353 . 1 . 1 65 65 PHE CB C 13 39.570 0.3 . 1 . . . . . 65 PHE CB . 27985 1
354 . 1 . 1 65 65 PHE N N 15 121.667 0.3 . 1 . . . . . 65 PHE N . 27985 1
355 . 1 . 1 66 66 LEU H H 1 8.543 0.020 . 1 . . . . . 66 LEU H . 27985 1
356 . 1 . 1 66 66 LEU HA H 1 3.55 0.020 . 1 . . . . . 66 LEU HA . 27985 1
357 . 1 . 1 66 66 LEU C C 13 178.79 0.3 . 1 . . . . . 66 LEU C . 27985 1
358 . 1 . 1 66 66 LEU CA C 13 57.839 0.3 . 1 . . . . . 66 LEU CA . 27985 1
359 . 1 . 1 66 66 LEU CB C 13 41.646 0.3 . 1 . . . . . 66 LEU CB . 27985 1
360 . 1 . 1 66 66 LEU N N 15 119.437 0.3 . 1 . . . . . 66 LEU N . 27985 1
361 . 1 . 1 67 67 LYS H H 1 7.846 0.020 . 1 . . . . . 67 LYS H . 27985 1
362 . 1 . 1 67 67 LYS HA H 1 3.73 0.020 . 1 . . . . . 67 LYS HA . 27985 1
363 . 1 . 1 67 67 LYS C C 13 178.93 0.3 . 1 . . . . . 67 LYS C . 27985 1
364 . 1 . 1 67 67 LYS CA C 13 59.479 0.3 . 1 . . . . . 67 LYS CA . 27985 1
365 . 1 . 1 67 67 LYS CB C 13 31.727 0.3 . 1 . . . . . 67 LYS CB . 27985 1
366 . 1 . 1 67 67 LYS N N 15 117.721 0.3 . 1 . . . . . 67 LYS N . 27985 1
367 . 1 . 1 68 68 LYS H H 1 7.553 0.020 . 1 . . . . . 68 LYS H . 27985 1
368 . 1 . 1 68 68 LYS HA H 1 3.93 0.020 . 1 . . . . . 68 LYS HA . 27985 1
369 . 1 . 1 68 68 LYS C C 13 179.54 0.3 . 1 . . . . . 68 LYS C . 27985 1
370 . 1 . 1 68 68 LYS CA C 13 59.376 0.3 . 1 . . . . . 68 LYS CA . 27985 1
371 . 1 . 1 68 68 LYS CB C 13 31.817 0.3 . 1 . . . . . 68 LYS CB . 27985 1
372 . 1 . 1 68 68 LYS N N 15 120.027 0.3 . 1 . . . . . 68 LYS N . 27985 1
373 . 1 . 1 69 69 ALA H H 1 7.990 0.020 . 1 . . . . . 69 ALA H . 27985 1
374 . 1 . 1 69 69 ALA HA H 1 3.95 0.020 . 1 . . . . . 69 ALA HA . 27985 1
375 . 1 . 1 69 69 ALA C C 13 178.72 0.3 . 1 . . . . . 69 ALA C . 27985 1
376 . 1 . 1 69 69 ALA CA C 13 54.362 0.3 . 1 . . . . . 69 ALA CA . 27985 1
377 . 1 . 1 69 69 ALA CB C 13 17.625 0.3 . 1 . . . . . 69 ALA CB . 27985 1
378 . 1 . 1 69 69 ALA N N 15 121.750 0.3 . 1 . . . . . 69 ALA N . 27985 1
379 . 1 . 1 70 70 GLU H H 1 7.775 0.020 . 1 . . . . . 70 GLU H . 27985 1
380 . 1 . 1 70 70 GLU HA H 1 3.71 0.020 . 1 . . . . . 70 GLU HA . 27985 1
381 . 1 . 1 70 70 GLU C C 13 175.12 0.3 . 1 . . . . . 70 GLU C . 27985 1
382 . 1 . 1 70 70 GLU CA C 13 56.422 0.3 . 1 . . . . . 70 GLU CA . 27985 1
383 . 1 . 1 70 70 GLU CB C 13 29.061 0.3 . 1 . . . . . 70 GLU CB . 27985 1
384 . 1 . 1 70 70 GLU N N 15 114.348 0.3 . 1 . . . . . 70 GLU N . 27985 1
385 . 1 . 1 71 71 LYS H H 1 7.553 0.020 . 1 . . . . . 71 LYS H . 27985 1
386 . 1 . 1 71 71 LYS HA H 1 3.93 0.020 . 1 . . . . . 71 LYS HA . 27985 1
387 . 1 . 1 71 71 LYS C C 13 176.05 0.3 . 1 . . . . . 71 LYS C . 27985 1
388 . 1 . 1 71 71 LYS CA C 13 57.009 0.3 . 1 . . . . . 71 LYS CA . 27985 1
389 . 1 . 1 71 71 LYS CB C 13 30.917 0.3 . 1 . . . . . 71 LYS CB . 27985 1
390 . 1 . 1 71 71 LYS N N 15 117.394 0.3 . 1 . . . . . 71 LYS N . 27985 1
391 . 1 . 1 72 72 GLN H H 1 8.173 0.020 . 1 . . . . . 72 GLN H . 27985 1
392 . 1 . 1 72 72 GLN HA H 1 4.21 0.020 . 1 . . . . . 72 GLN HA . 27985 1
393 . 1 . 1 72 72 GLN C C 13 175.55 0.3 . 1 . . . . . 72 GLN C . 27985 1
394 . 1 . 1 72 72 GLN CA C 13 55.734 0.3 . 1 . . . . . 72 GLN CA . 27985 1
395 . 1 . 1 72 72 GLN CB C 13 29.861 0.3 . 1 . . . . . 72 GLN CB . 27985 1
396 . 1 . 1 72 72 GLN N N 15 119.143 0.3 . 1 . . . . . 72 GLN N . 27985 1
397 . 1 . 1 73 73 ASP H H 1 8.273 0.020 . 1 . . . . . 73 ASP H . 27985 1
398 . 1 . 1 73 73 ASP HA H 1 4.71 0.020 . 1 . . . . . 73 ASP HA . 27985 1
399 . 1 . 1 73 73 ASP CA C 13 52.881 0.3 . 1 . . . . . 73 ASP CA . 27985 1
400 . 1 . 1 73 73 ASP CB C 13 40.307 0.3 . 1 . . . . . 73 ASP CB . 27985 1
401 . 1 . 1 73 73 ASP N N 15 122.540 0.3 . 1 . . . . . 73 ASP N . 27985 1
stop_
save_