NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
632991 |
6bjf   |
30371 | cing | 1-original | 1 | unknown | distance | NOE | simple |
# Restraints file 1: cycle7.noa
Peak 0 from carmennoesy2.xpk (7.45, 9.90 ppm; 3.13 A):
1 out of 2 assignments used, quality = 0.99:
HZ2 TRP 4 + HE1 TRP 4 OK 99 99 100 100 2.8-2.8 2.8=100
HE3 TRP 4 - HE1 TRP 4 far 0 79 0 - 5.3-5.3
Violated in 0 structures by 0.00 A.
Peak 1 from carmennoesy2.xpk (7.27, 9.90 ppm; 2.66 A):
1 out of 3 assignments used, quality = 1.00:
HD1 TRP 4 + HE1 TRP 4 OK 100 100 100 100 2.6-2.6 2.6=100
HD2 PHE 5 - HE1 TRP 4 far 0 43 0 - 8.4-10.3
HD1 PHE 5 - HE1 TRP 4 far 0 48 0 - 9.8-11.5
Violated in 0 structures by 0.00 A.
Peak 2 from carmennoesy2.xpk (4.57, 9.90 ppm; 3.15 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3 from carmennoesy2.xpk (4.16, 9.90 ppm; 4.92 A):
0 out of 0 assignments used, quality = 0.00:
Peak 4 from carmennoesy2.xpk (3.44, 9.91 ppm; 5.50 A increased from 5.24 A):
1 out of 1 assignment used, quality = 0.92:
HB2 TRP 4 + HE1 TRP 4 OK 92 92 100 100 5.1-5.3 5.3=100
Violated in 0 structures by 0.00 A.
Peak 5 from carmennoesy2.xpk (3.31, 9.90 ppm; 5.01 A):
1 out of 1 assignment used, quality = 1.00:
HB3 TRP 4 + HE1 TRP 4 OK 100 100 100 100 4.8-4.9 241/2.6=99, 5.3=85, 120/7.5=30
Violated in 0 structures by 0.00 A.
Peak 6 from carmennoesy2.xpk (2.45, 9.90 ppm; 4.36 A):
1 out of 1 assignment used, quality = 0.89:
HE2 LYS 8 + HE1 TRP 4 OK 89 91 100 98 2.3-4.3 1.8/7=69, 240/2.6=66...(8)
Violated in 0 structures by 0.00 A.
Peak 7 from carmennoesy2.xpk (2.67, 9.91 ppm; 4.71 A):
1 out of 1 assignment used, quality = 0.93:
HE3 LYS 8 + HE1 TRP 4 OK 93 93 100 100 3.3-4.7 1.8/6=87, 239/2.6=55...(9)
Violated in 4 structures by 0.00 A.
Peak 8 from carmennoesy2.xpk (1.22, 9.90 ppm; 5.00 A):
0 out of 0 assignments used, quality = 0.00:
Peak 9 from carmennoesy2.xpk (7.05, 9.90 ppm; 5.02 A increased from 4.46 A):
1 out of 1 assignment used, quality = 0.98:
HH2 TRP 4 + HE1 TRP 4 OK 98 98 100 100 5.0-5.0 5.0=100
Violated in 0 structures by 0.00 A.
Peak 10 from carmennoesy2.xpk (8.40, 8.13 ppm; 3.59 A):
0 out of 0 assignments used, quality = 0.00:
Peak 11 from carmennoesy2.xpk (8.13, 8.40 ppm; 3.71 A):
0 out of 0 assignments used, quality = 0.00:
Peak 12 from carmennoesy2.xpk (8.06, 8.40 ppm; 3.09 A):
1 out of 1 assignment used, quality = 0.98:
H THR 3 + H LEU 2 OK 98 98 100 100 2.1-2.6 16=99, 143/146=46...(11)
Violated in 0 structures by 0.00 A.
Peak 13 from carmennoesy2.xpk (8.04, 8.37 ppm; 3.29 A):
1 out of 3 assignments used, quality = 0.99:
H PHE 5 + H ILE 6 OK 99 100 100 99 2.9-3.1 17=98, 122/130=43...(8)
H THR 3 - H ILE 6 far 0 39 0 - 5.3-5.7
H ARG 10 - H ILE 6 far 0 76 0 - 5.8-6.3
Violated in 0 structures by 0.00 A.
Peak 14 from carmennoesy2.xpk (7.97, 8.37 ppm; 3.17 A):
1 out of 1 assignment used, quality = 1.00:
H ASN 7 + H ILE 6 OK 100 100 100 100 2.5-2.8 18=100, 140/145=45...(11)
Violated in 0 structures by 0.00 A.
Peak 15 from carmennoesy2.xpk (7.98, 8.19 ppm; 4.16 A):
1 out of 1 assignment used, quality = 0.92:
H ASN 7 + H PHE 9 OK 92 93 100 100 4.0-4.2 222=76, 28/24=74...(7)
Violated in 3 structures by 0.00 A.
Peak 16 from carmennoesy2.xpk (8.40, 8.06 ppm; 3.10 A):
1 out of 2 assignments used, quality = 1.00:
H LEU 2 + H THR 3 OK 100 100 100 100 2.1-2.6 12=100, 146/143=47...(11)
H LEU 2 - H PHE 5 far 0 41 0 - 4.8-5.3
Violated in 0 structures by 0.00 A.
Peak 17 from carmennoesy2.xpk (8.37, 8.04 ppm; 3.31 A):
1 out of 2 assignments used, quality = 1.00:
H ILE 6 + H PHE 5 OK 100 100 100 100 2.9-3.1 13=100, 130/122=43...(8)
H ILE 6 - H ARG 10 far 0 81 0 - 5.8-6.3
Violated in 0 structures by 0.00 A.
Peak 18 from carmennoesy2.xpk (8.37, 7.97 ppm; 3.15 A):
1 out of 1 assignment used, quality = 0.99:
H ILE 6 + H ASN 7 OK 99 100 100 100 2.5-2.8 14=98, 145/140=44...(11)
Violated in 0 structures by 0.00 A.
Peak 19 from carmennoesy2.xpk (8.19, 8.03 ppm; 3.33 A):
1 out of 2 assignments used, quality = 0.99:
H PHE 9 + H ARG 10 OK 99 99 100 100 2.8-2.9 23=100, 127/123=44...(10)
H PHE 9 - H PHE 5 far 0 73 0 - 5.8-6.0
Violated in 0 structures by 0.00 A.
Peak 20 from carmennoesy2.xpk (7.90, 8.06 ppm; 3.12 A):
1 out of 1 assignment used, quality = 0.85:
H TRP 4 + H THR 3 OK 85 98 100 87 2.5-2.7 22=54, 81/80=31...(9)
Violated in 0 structures by 0.00 A.
Peak 21 from carmennoesy2.xpk (7.90, 8.04 ppm; 3.23 A):
1 out of 2 assignments used, quality = 0.83:
H TRP 4 + H PHE 5 OK 83 100 100 83 2.5-2.8 119/118=42, 22=36...(6)
H TRP 4 - H ARG 10 far 0 82 0 - 9.4-9.9
Violated in 0 structures by 0.00 A.
Peak 22 from carmennoesy2.xpk (8.05, 7.90 ppm; 3.08 A):
2 out of 2 assignments used, quality = 0.94:
H THR 3 + H TRP 4 OK 83 85 100 97 2.5-2.7 20=91, 80/81=29...(9)
H PHE 5 + H TRP 4 OK 62 69 100 90 2.5-2.8 21=72, 118/119=32...(6)
Violated in 0 structures by 0.00 A.
Peak 23 from carmennoesy2.xpk (8.03, 8.19 ppm; 3.22 A):
1 out of 2 assignments used, quality = 0.98:
H ARG 10 + H PHE 9 OK 98 99 100 99 2.8-2.9 19=90, 123/127=41...(10)
H PHE 5 - H PHE 9 far 0 83 0 - 5.8-6.0
Violated in 0 structures by 0.00 A.
Peak 24 from carmennoesy2.xpk (7.63, 8.19 ppm; 3.17 A):
1 out of 1 assignment used, quality = 1.00:
H LYS 8 + H PHE 9 OK 100 100 100 100 2.2-2.3 33=90, 195/151=46...(12)
Violated in 0 structures by 0.00 A.
Peak 25 from carmennoesy2.xpk (7.56, 8.03 ppm; 3.39 A):
1 out of 2 assignments used, quality = 0.98:
H ILE 11 + H ARG 10 OK 98 100 100 98 2.4-2.9 34=85, 31/27=34...(7)
H ILE 11 - H PHE 5 far 0 80 0 - 9.4-9.7
Violated in 0 structures by 0.00 A.
Peak 26 from carmennoesy2.xpk (7.63, 8.03 ppm; 4.21 A):
1 out of 2 assignments used, quality = 0.99:
H LYS 8 + H ARG 10 OK 99 99 100 99 3.8-4.2 219=79, 24/23=76...(6)
H LYS 8 - H PHE 5 far 0 83 0 - 4.7-4.9
Violated in 3 structures by 0.00 A.
Peak 27 from carmennoesy2.xpk (7.70, 8.03 ppm; 4.35 A):
1 out of 1 assignment used, quality = 0.92:
H VAL 12 + H ARG 10 OK 92 96 100 97 3.9-4.3 31/25=72, 218=57...(4)
Violated in 0 structures by 0.00 A.
Peak 28 from carmennoesy2.xpk (7.63, 7.98 ppm; 3.17 A):
1 out of 1 assignment used, quality = 0.99:
H LYS 8 + H ASN 7 OK 99 100 100 99 2.7-2.8 32=85, 136/131=38...(10)
Violated in 0 structures by 0.00 A.
Peak 29 from carmennoesy2.xpk (7.04, 7.83 ppm; 5.40 A increased from 5.08 A):
1 out of 2 assignments used, quality = 0.83:
HE ARG 10 + H LYS 13 OK 83 92 100 91 4.8-5.4 268/4.0=71, 271/160=64
HE1 PHE 9 - H LYS 13 far 0 97 0 - 8.6-9.7
Violated in 0 structures by 0.00 A.
Peak 30 from carmennoesy2.xpk (7.83, 7.70 ppm; 3.47 A):
1 out of 1 assignment used, quality = 0.99:
H LYS 13 + H VAL 12 OK 99 99 100 100 2.4-2.8 43=100, 159/210=42...(10)
Violated in 0 structures by 0.00 A.
Peak 31 from carmennoesy2.xpk (7.56, 7.70 ppm; 3.41 A):
1 out of 1 assignment used, quality = 0.99:
H ILE 11 + H VAL 12 OK 99 100 100 100 2.5-2.9 35=95, 206/209=46...(16)
Violated in 0 structures by 0.00 A.
Peak 32 from carmennoesy2.xpk (7.98, 7.63 ppm; 3.34 A):
1 out of 1 assignment used, quality = 1.00:
H ASN 7 + H LYS 8 OK 100 100 100 100 2.7-2.8 28=100, 131/136=43...(10)
Violated in 0 structures by 0.00 A.
Peak 33 from carmennoesy2.xpk (8.19, 7.63 ppm; 3.28 A):
1 out of 1 assignment used, quality = 1.00:
H PHE 9 + H LYS 8 OK 100 100 100 100 2.2-2.3 24=100, 151/195=50...(12)
Violated in 0 structures by 0.00 A.
Peak 34 from carmennoesy2.xpk (8.03, 7.56 ppm; 3.59 A):
1 out of 2 assignments used, quality = 1.00:
H ARG 10 + H ILE 11 OK 100 100 100 100 2.4-2.9 25=100, 27/31=39...(7)
H PHE 5 - H ILE 11 far 0 76 0 - 9.4-9.7
Violated in 0 structures by 0.00 A.
Peak 35 from carmennoesy2.xpk (7.70, 7.56 ppm; 3.47 A):
1 out of 1 assignment used, quality = 1.00:
H VAL 12 + H ILE 11 OK 100 100 100 100 2.5-2.9 31=100, 209/206=48...(16)
Violated in 0 structures by 0.00 A.
Peak 36 from carmennoesy2.xpk (7.27, 7.90 ppm; 4.38 A increased from 4.13 A):
1 out of 3 assignments used, quality = 0.97:
HD1 TRP 4 + H TRP 4 OK 97 97 100 100 4.0-4.4 62=95, 241/120=85...(4)
HD2 PHE 5 - H TRP 4 far 5 54 10 - 4.4-5.5
HD1 PHE 5 - H TRP 4 far 0 58 0 - 7.3-7.9
Violated in 0 structures by 0.00 A.
Peak 37 from carmennoesy2.xpk (7.28, 8.04 ppm; 3.89 A):
1 out of 9 assignments used, quality = 0.92:
HD2 PHE 5 + H PHE 5 OK 92 97 100 96 2.5-3.5 3.7/122=57, 3.7/121=54...(7)
HD1 PHE 5 - H PHE 5 far 0 98 0 - 4.6-5.2
HD2 PHE 5 - H THR 3 far 0 36 0 - 5.1-5.8
HD1 TRP 4 - H PHE 5 far 0 56 0 - 5.7-5.9
HD1 TRP 4 - H THR 3 far 0 21 0 - 6.1-6.8
HD1 PHE 5 - H ARG 10 far 0 76 0 - 7.5-8.4
HD1 PHE 5 - H THR 3 far 0 37 0 - 8.4-8.9
HD2 PHE 5 - H ARG 10 far 0 75 0 - 9.7-10.3
HD1 TRP 4 - H ARG 10 far 0 43 0 - 9.8-11.7
Violated in 0 structures by 0.00 A.
Peak 38 from carmennoesy2.xpk (7.00, 7.83 ppm; 4.17 A):
0 out of 0 assignments used, quality = 0.00:
Peak 39 from carmennoesy2.xpk (6.87, 7.84 ppm; 4.51 A):
0 out of 0 assignments used, quality = 0.00:
Peak 40 from carmennoesy2.xpk (7.05, 8.04 ppm; 3.50 A):
1 out of 6 assignments used, quality = 0.42:
HE ARG 10 + H ARG 10 OK 42 43 100 99 2.3-2.9 49=66, 290/123=42...(10)
HE1 PHE 9 - H PHE 5 far 0 84 0 - 6.3-6.7
HE1 PHE 9 - H ARG 10 far 0 74 0 - 7.3-7.6
HH2 TRP 4 - H PHE 5 far 0 96 0 - 8.0-8.9
HE ARG 10 - H PHE 5 far 0 48 0 - 8.7-9.6
HH2 TRP 4 - H ARG 10 far 0 85 0 - 9.0-11.3
Violated in 0 structures by 0.00 A.
Peak 41 from carmennoesy2.xpk (7.04, 8.19 ppm; 4.89 A increased from 4.12 A):
1 out of 3 assignments used, quality = 0.88:
HE ARG 10 + H PHE 9 OK 88 88 100 100 4.2-4.6 52=100, 264/133=87...(7)
HE1 PHE 9 - H PHE 9 far 0 99 0 - 5.0-5.6
HH2 TRP 4 - H PHE 9 far 0 88 0 - 8.1-8.9
Violated in 0 structures by 0.00 A.
Peak 42 from carmennoesy2.xpk (7.56, 7.84 ppm; 4.60 A):
1 out of 1 assignment used, quality = 0.93:
H ILE 11 + H LYS 13 OK 93 98 100 95 4.0-4.6 31/43=77, 224=58...(6)
Violated in 0 structures by 0.00 A.
Peak 43 from carmennoesy2.xpk (7.70, 7.83 ppm; 3.45 A):
1 out of 1 assignment used, quality = 0.99:
H VAL 12 + H LYS 13 OK 99 100 100 100 2.4-2.8 30=98, 210/159=41...(10)
Violated in 0 structures by 0.00 A.
Peak 44 from carmennoesy2.xpk (6.81, 7.46 ppm; 2.55 A):
1 out of 3 assignments used, quality = 0.99:
HZ3 TRP 4 + HE3 TRP 4 OK 99 99 100 100 2.5-2.5 2.5=100
HH21 ARG 10 - HH12 ARG 10 far 0 82 0 - 3.5-3.5
HZ3 TRP 4 - HZ2 TRP 4 far 0 78 0 - 4.3-4.3
Violated in 0 structures by 0.00 A.
Peak 45 from carmennoesy2.xpk (7.04, 7.45 ppm; 3.16 A):
1 out of 6 assignments used, quality = 0.99:
HH2 TRP 4 + HZ2 TRP 4 OK 99 99 100 100 2.5-2.5 2.5=100
HE ARG 10 - HH12 ARG 10 far 0 65 0 - 4.0-4.0
HH2 TRP 4 - HE3 TRP 4 far 0 81 0 - 4.3-4.3
HE1 PHE 9 - HE3 TRP 4 far 0 78 0 - 6.9-9.1
HE ARG 10 - HE3 TRP 4 far 0 53 0 - 8.4-11.3
HE1 PHE 9 - HH12 ARG 10 far 0 95 0 - 9.2-11.1
Violated in 0 structures by 0.00 A.
Peak 46 from carmennoesy2.xpk (6.81, 7.29 ppm; 4.64 A):
0 out of 4 assignments used, quality = 0.00:
HZ3 TRP 4 - HD2 PHE 5 far 0 100 0 - 5.7-10.3
HZ3 TRP 4 - HD1 PHE 5 far 0 99 0 - 5.8-9.6
HZ3 TRP 4 - HD1 TRP 4 far 0 37 0 - 6.7-6.7
HH21 ARG 10 - HD1 PHE 5 far 0 99 0 - 7.2-9.1
Violated in 20 structures by 0.89 A.
Peak 47 from carmennoesy2.xpk (7.05, 7.28 ppm; 3.39 A):
1 out of 6 assignments used, quality = 0.51:
HE1 PHE 9 + HD1 PHE 5 OK 51 82 100 62 2.0-2.4 279/3.7=33, 283/4.4=25
HE1 PHE 9 - HD2 PHE 5 far 0 79 0 - 5.6-6.4
HH2 TRP 4 - HD1 TRP 4 far 0 67 0 - 6.6-6.6
HE ARG 10 - HD1 PHE 5 far 0 49 0 - 7.7-8.8
HH2 TRP 4 - HD2 PHE 5 far 0 89 0 - 7.9-11.9
HH2 TRP 4 - HD1 PHE 5 far 0 92 0 - 8.0-11.7
Violated in 0 structures by 0.00 A.
Peak 48 from carmennoesy2.xpk (7.45, 7.04 ppm; 2.68 A):
1 out of 6 assignments used, quality = 0.98:
HZ2 TRP 4 + HH2 TRP 4 OK 98 98 100 100 2.5-2.5 2.5=100
HH12 ARG 10 - HE ARG 10 far 0 65 0 - 4.0-4.0
HE3 TRP 4 - HH2 TRP 4 far 0 76 0 - 4.3-4.3
HE3 TRP 4 - HE1 PHE 9 far 0 73 0 - 6.9-9.1
HE3 TRP 4 - HE ARG 10 far 0 51 0 - 8.4-11.3
HH12 ARG 10 - HE1 PHE 9 far 0 94 0 - 9.2-11.1
Violated in 0 structures by 0.00 A.
Peak 49 from carmennoesy2.xpk (8.04, 7.05 ppm; 4.02 A):
1 out of 6 assignments used, quality = 0.34:
H ARG 10 + HE ARG 10 OK 34 34 100 100 2.3-2.9 40=100, 142/3.5=47...(11)
H PHE 5 - HE1 PHE 9 far 0 75 0 - 6.3-6.7
H ARG 10 - HE1 PHE 9 far 0 66 0 - 7.3-7.6
H PHE 5 - HH2 TRP 4 far 0 92 0 - 8.0-8.9
H PHE 5 - HE ARG 10 far 0 39 0 - 8.7-9.6
H ARG 10 - HH2 TRP 4 far 0 80 0 - 9.0-11.3
Violated in 0 structures by 0.00 A.
Peak 50 from carmennoesy2.xpk (8.04, 7.29 ppm; 5.18 A):
2 out of 8 assignments used, quality = 1.00:
H PHE 5 + HD2 PHE 5 OK 99 99 100 100 2.5-3.5 37=100, 122/3.7=87...(6)
H PHE 5 + HD1 PHE 5 OK 99 99 100 100 4.6-5.2 122/3.7=87, 121/3.7=84...(6)
H THR 3 - HD2 PHE 5 poor 11 45 25 - 5.1-5.8
H PHE 5 - HD1 TRP 4 far 0 42 0 - 5.7-5.9
H ARG 10 - HD1 PHE 5 far 0 69 0 - 7.5-8.4
H THR 3 - HD1 PHE 5 far 0 45 0 - 8.4-8.9
H ARG 10 - HD2 PHE 5 far 0 69 0 - 9.7-10.3
H ARG 10 - HD1 TRP 4 far 0 29 0 - 9.8-11.7
Violated in 0 structures by 0.00 A.
Peak 51 from carmennoesy2.xpk (7.90, 7.05 ppm; 5.50 A):
0 out of 2 assignments used, quality = 0.00:
H TRP 4 - HH2 TRP 4 far 0 84 0 - 8.3-9.0
H TRP 4 - HE1 PHE 9 far 0 64 0 - 8.8-9.5
Violated in 20 structures by 2.54 A.
Peak 52 from carmennoesy2.xpk (8.19, 7.04 ppm; 4.71 A increased from 4.18 A):
1 out of 3 assignments used, quality = 0.84:
H PHE 9 + HE ARG 10 OK 84 84 100 100 4.2-4.6 41=89, 133/264=83...(7)
H PHE 9 - HE1 PHE 9 far 0 99 0 - 5.0-5.6
H PHE 9 - HH2 TRP 4 far 0 92 0 - 8.1-8.9
Violated in 0 structures by 0.00 A.
Peak 53 from carmennoesy2.xpk (7.83, 7.00 ppm; 3.82 A):
0 out of 0 assignments used, quality = 0.00:
Peak 54 from carmennoesy2.xpk (7.83, 6.87 ppm; 4.13 A):
0 out of 0 assignments used, quality = 0.00:
Peak 55 from carmennoesy2.xpk (7.46, 6.81 ppm; 2.51 A):
1 out of 3 assignments used, quality = 0.99:
HE3 TRP 4 + HZ3 TRP 4 OK 99 99 100 100 2.5-2.5 2.5=100
HH12 ARG 10 - HH21 ARG 10 far 0 85 0 - 3.5-3.5
HZ2 TRP 4 - HZ3 TRP 4 far 0 81 0 - 4.3-4.3
Violated in 0 structures by 0.00 A.
Peak 56 from carmennoesy2.xpk (7.28, 6.81 ppm; 3.94 A):
0 out of 4 assignments used, quality = 0.00:
HD2 PHE 5 - HZ3 TRP 4 far 0 98 0 - 5.7-10.3
HD1 PHE 5 - HZ3 TRP 4 far 0 99 0 - 5.8-9.6
HD1 TRP 4 - HZ3 TRP 4 far 0 51 0 - 6.7-6.7
HD1 PHE 5 - HH21 ARG 10 far 0 99 0 - 7.2-9.1
Violated in 20 structures by 1.59 A.
Peak 57 from carmennoesy2.xpk (7.04, 6.81 ppm; 2.51 A):
2 out of 5 assignments used, quality = 1.00:
HH2 TRP 4 + HZ3 TRP 4 OK 100 100 100 100 2.4-2.4 2.4=100
HE ARG 10 + HH21 ARG 10 OK 59 59 100 100 2.3-2.3 2.3=100
HE1 PHE 9 - HH21 ARG 10 far 0 92 0 - 6.0-8.0
HE1 PHE 9 - HZ3 TRP 4 far 0 93 0 - 7.2-10.9
HE ARG 10 - HZ3 TRP 4 far 0 59 0 - 8.9-12.2
Violated in 0 structures by 0.00 A.
Peak 58 from carmennoesy2.xpk (7.00, 6.87 ppm; 2.40 A):
0 out of 0 assignments used, quality = 0.00:
Peak 59 from carmennoesy2.xpk (8.03, 7.04 ppm; 3.89 A):
1 out of 6 assignments used, quality = 0.92:
H ARG 10 + HE ARG 10 OK 92 92 100 100 2.3-2.9 40=87, 3.0/284=61...(11)
H PHE 5 - HE1 PHE 9 far 0 83 0 - 6.3-6.7
H ARG 10 - HE1 PHE 9 far 0 95 0 - 7.3-7.6
H PHE 5 - HH2 TRP 4 far 0 71 0 - 8.0-8.9
H PHE 5 - HE ARG 10 far 0 81 0 - 8.7-9.6
H ARG 10 - HH2 TRP 4 far 0 81 0 - 9.0-11.3
Violated in 0 structures by 0.00 A.
Peak 60 from carmennoesy2.xpk (8.37, 7.29 ppm; 5.50 A):
2 out of 3 assignments used, quality = 1.00:
H ILE 6 + HD1 PHE 5 OK 100 100 100 100 4.8-5.0 130/3.7=89, 129/3.7=87...(5)
H ILE 6 + HD2 PHE 5 OK 99 99 100 100 4.7-5.0 13/37=90, 130/3.7=89...(4)
H ILE 6 - HD1 TRP 4 far 0 47 0 - 7.5-8.3
Violated in 0 structures by 0.00 A.
Peak 61 from carmennoesy2.xpk (8.04, 7.27 ppm; 4.44 A):
1 out of 7 assignments used, quality = 0.42:
H PHE 5 + HD2 PHE 5 OK 42 43 100 99 2.5-3.5 37=78, 122/3.7=71...(6)
H PHE 5 - HD1 PHE 5 far 0 47 0 - 4.6-5.2
H PHE 5 - HD1 TRP 4 far 0 100 0 - 5.7-5.9
H THR 3 - HD1 TRP 4 far 0 41 0 - 6.1-6.8
H ARG 10 - HD1 PHE 5 far 0 34 0 - 7.5-8.4
H ARG 10 - HD2 PHE 5 far 0 31 0 - 9.7-10.3
H ARG 10 - HD1 TRP 4 far 0 73 0 - 9.8-11.7
Violated in 0 structures by 0.00 A.
Peak 62 from carmennoesy2.xpk (7.90, 7.27 ppm; 4.46 A increased from 3.75 A):
1 out of 3 assignments used, quality = 1.00:
H TRP 4 + HD1 TRP 4 OK 100 100 100 100 4.0-4.4 36=100, 120/241=86...(4)
H TRP 4 - HD2 PHE 5 far 4 41 10 - 4.4-5.5
H TRP 4 - HD1 PHE 5 far 0 45 0 - 7.3-7.9
Violated in 0 structures by 0.00 A.
Peak 63 from carmennoesy2.xpk (7.18, 7.04 ppm; 2.40 A):
0 out of 0 assignments used, quality = 0.00:
Peak 64 from carmennoesy2.xpk (7.28, 7.13 ppm; 3.44 A):
1 out of 2 assignments used, quality = 0.86:
HD1 PHE 5 + HE1 PHE 5 OK 86 86 100 100 2.5-2.5 2.5=100
HD2 PHE 5 - HE1 PHE 5 far 0 84 0 - 4.9-4.9
Violated in 0 structures by 0.00 A.
Peak 65 from carmennoesy2.xpk (7.22, 7.13 ppm; 2.44 A):
0 out of 0 assignments used, quality = 0.00:
Peak 66 from carmennoesy2.xpk (7.22, 7.11 ppm; 2.60 A):
0 out of 0 assignments used, quality = 0.00:
Peak 67 from carmennoesy2.xpk (6.87, 7.00 ppm; 2.40 A):
0 out of 0 assignments used, quality = 0.00:
Peak 68 from carmennoesy2.xpk (6.81, 7.04 ppm; 2.40 A):
2 out of 5 assignments used, quality = 0.98:
HZ3 TRP 4 + HH2 TRP 4 OK 95 100 100 95 2.4-2.4 2.4=95
HH21 ARG 10 + HE ARG 10 OK 62 62 100 100 2.3-2.3 2.3=100
HH21 ARG 10 - HE1 PHE 9 far 0 94 0 - 6.0-8.0
HZ3 TRP 4 - HE1 PHE 9 far 0 94 0 - 7.2-10.9
HZ3 TRP 4 - HE ARG 10 far 0 62 0 - 8.9-12.2
Violated in 0 structures by 0.00 A.
Peak 69 from carmennoesy2.xpk (7.04, 7.18 ppm; 2.40 A):
0 out of 0 assignments used, quality = 0.00:
Peak 70 from carmennoesy2.xpk (7.12, 7.22 ppm; 2.49 A):
0 out of 0 assignments used, quality = 0.00:
Peak 71 from carmennoesy2.xpk (4.57, 8.06 ppm; 4.17 A):
0 out of 0 assignments used, quality = 0.00:
Peak 72 from carmennoesy2.xpk (4.35, 8.06 ppm; 3.68 A):
2 out of 6 assignments used, quality = 0.99:
HA LEU 2 + H THR 3 OK 98 98 100 100 3.5-3.5 3.6=100
HA TRP 4 + H PHE 5 OK 36 36 100 100 3.5-3.5 3.6=100
HA LEU 2 - H PHE 5 poor 14 44 90 37 3.4-3.8 75/4.7=16, 251/5.5=15, 77/4.6=8
HA TRP 4 - H THR 3 far 0 79 0 - 5.1-5.3
HA ASN 7 - H PHE 5 far 0 23 0 - 6.5-6.7
HA ASN 7 - H THR 3 far 0 51 0 - 8.1-8.6
Violated in 0 structures by 0.00 A.
Peak 73 from carmennoesy2.xpk (4.36, 8.03 ppm; 3.62 A):
2 out of 5 assignments used, quality = 0.94:
HA TRP 4 + H PHE 5 OK 92 92 100 100 3.5-3.5 3.6=100
HA LEU 2 + H PHE 5 OK 24 79 75 40 3.4-3.8 75/21=18, 251/37=17, 77/13=9
HA ASN 7 - H ARG 10 far 0 75 0 - 4.2-4.5
HA ASN 7 - H PHE 5 far 0 74 0 - 6.5-6.7
HA TRP 4 - H ARG 10 far 0 93 0 - 7.5-8.3
Violated in 0 structures by 0.00 A.
Peak 74 from carmennoesy2.xpk (4.37, 7.98 ppm; 3.22 A):
1 out of 3 assignments used, quality = 0.99:
HA ASN 7 + H ASN 7 OK 99 99 100 100 2.8-2.8 3.0=100
HA TRP 4 - H ASN 7 poor 19 93 20 - 3.3-3.8
HA LEU 2 - H ASN 7 far 0 51 0 - 6.6-7.2
Violated in 0 structures by 0.00 A.
Peak 75 from carmennoesy2.xpk (4.35, 7.90 ppm; 4.65 A):
2 out of 3 assignments used, quality = 0.99:
HA LEU 2 + H TRP 4 OK 96 100 100 96 4.2-4.4 3.6/20=81, 3.0/163=54...(5)
HA TRP 4 + H TRP 4 OK 70 70 100 100 2.8-2.9 3.0=100
HA ASN 7 - H TRP 4 far 0 41 0 - 6.8-7.1
Violated in 0 structures by 0.00 A.
Peak 76 from carmennoesy2.xpk (4.37, 8.19 ppm; 4.87 A):
1 out of 3 assignments used, quality = 0.96:
HA ASN 7 + H PHE 9 OK 96 97 100 98 4.6-4.9 3.6/24=85, 3.0/15=79, 105/223=40
HA TRP 4 - H PHE 9 far 0 96 0 - 5.9-6.6
HA LEU 2 - H PHE 9 far 0 58 0 - 8.6-9.3
Violated in 0 structures by 0.00 A.
Peak 77 from carmennoesy2.xpk (4.36, 8.37 ppm; 5.28 A increased from 4.22 A):
3 out of 3 assignments used, quality = 0.99:
HA TRP 4 + H ILE 6 OK 86 92 100 93 4.6-5.3 3.6/13=90, 3.0/221=19, 82/220=4
HA LEU 2 + H ILE 6 OK 69 93 95 79 4.7-5.6 4.9/97=62, 73/13=18...(4)
HA ASN 7 + H ILE 6 OK 67 67 100 100 5.1-5.4 3.0/18=98, 3.0/137=75
Violated in 0 structures by 0.00 A.
Peak 78 from carmennoesy2.xpk (4.35, 8.40 ppm; 3.26 A):
1 out of 2 assignments used, quality = 0.99:
HA LEU 2 + H LEU 2 OK 99 99 100 100 2.8-2.9 3.0=100
HA TRP 4 - H LEU 2 far 0 76 0 - 6.5-6.9
Violated in 0 structures by 0.00 A.
Peak 79 from carmennoesy2.xpk (4.24, 8.40 ppm; 5.00 A):
1 out of 1 assignment used, quality = 0.97:
HB THR 3 + H LEU 2 OK 97 99 100 98 4.5-5.0 80/12=93, 81/221=31...(5)
Violated in 4 structures by 0.00 A.
Peak 80 from carmennoesy2.xpk (4.24, 8.06 ppm; 3.17 A):
1 out of 1 assignment used, quality = 0.83:
HB THR 3 + H THR 3 OK 83 99 100 84 2.6-2.7 4.0=48, 81/20=33...(6)
Violated in 0 structures by 0.00 A.
Peak 81 from carmennoesy2.xpk (4.24, 7.90 ppm; 4.20 A increased from 3.54 A):
1 out of 1 assignment used, quality = 0.98:
HB THR 3 + H TRP 4 OK 98 100 100 98 4.0-4.0 80/20=77, 4.6=75...(6)
Violated in 0 structures by 0.00 A.
Peak 82 from carmennoesy2.xpk (4.37, 7.64 ppm; 4.02 A):
1 out of 3 assignments used, quality = 0.97:
HA ASN 7 + H LYS 8 OK 97 97 100 100 3.5-3.5 3.6=100
HA TRP 4 - H LYS 8 lone 8 95 60 13 3.8-4.5 77/220=9
HA LEU 2 - H LYS 8 far 0 56 0 - 8.0-8.6
Violated in 0 structures by 0.00 A.
Peak 83 from carmennoesy2.xpk (4.16, 7.97 ppm; 4.22 A):
0 out of 0 assignments used, quality = 0.00:
Peak 84 from carmennoesy2.xpk (4.15, 8.04 ppm; 4.11 A):
0 out of 0 assignments used, quality = 0.00:
Peak 85 from carmennoesy2.xpk (4.03, 8.06 ppm; 4.58 A):
1 out of 1 assignment used, quality = 0.89:
HA3 GLY 1 + H THR 3 OK 89 98 100 90 3.4-4.5 3.6/12=80, 88/20=47
Violated in 0 structures by 0.00 A.
Peak 86 from carmennoesy2.xpk (4.04, 8.03 ppm; 3.73 A):
1 out of 3 assignments used, quality = 0.99:
HA PHE 9 + H ARG 10 OK 99 99 100 100 3.5-3.6 3.6=100
HA3 GLY 1 - H PHE 5 far 0 64 0 - 4.5-5.9
HA PHE 9 - H PHE 5 far 0 80 0 - 8.1-8.4
Violated in 0 structures by 0.00 A.
Peak 87 from carmennoesy2.xpk (4.16, 7.90 ppm; 3.34 A):
0 out of 0 assignments used, quality = 0.00:
Peak 88 from carmennoesy2.xpk (4.02, 7.90 ppm; 4.82 A):
1 out of 1 assignment used, quality = 0.48:
HA3 GLY 1 + H TRP 4 OK 48 65 100 74 3.2-4.3 85/20=54, 3.6/221=39
Violated in 0 structures by 0.00 A.
Peak 89 from carmennoesy2.xpk (4.08, 7.84 ppm; 3.49 A):
1 out of 1 assignment used, quality = 1.00:
HA LYS 13 + H LYS 13 OK 100 100 100 100 2.8-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 90 from carmennoesy2.xpk (4.04, 7.70 ppm; 4.37 A):
1 out of 1 assignment used, quality = 0.91:
HA PHE 9 + H VAL 12 OK 91 100 100 91 3.3-3.8 302/210=60, 3.6/27=56, 106/31=48
Violated in 0 structures by 0.00 A.
Peak 91 from carmennoesy2.xpk (4.15, 7.64 ppm; 5.14 A):
0 out of 0 assignments used, quality = 0.00:
Peak 92 from carmennoesy2.xpk (4.04, 7.64 ppm; 5.36 A):
1 out of 2 assignments used, quality = 0.98:
HA PHE 9 + H LYS 8 OK 98 98 100 100 4.9-4.9 3.0/24=98, 3.6/26=80, 3.0/126=67
HA3 GLY 1 - H LYS 8 far 0 82 0 - 8.4-10.4
Violated in 0 structures by 0.00 A.
Peak 93 from carmennoesy2.xpk (4.03, 8.13 ppm; 2.94 A):
0 out of 0 assignments used, quality = 0.00:
Peak 94 from carmennoesy2.xpk (4.04, 8.19 ppm; 3.39 A):
1 out of 2 assignments used, quality = 0.99:
HA PHE 9 + H PHE 9 OK 99 99 100 100 2.8-2.8 3.0=100
HA3 GLY 1 - H PHE 9 far 0 80 0 - 9.9-11.9
Violated in 0 structures by 0.00 A.
Peak 95 from carmennoesy2.xpk (4.02, 8.40 ppm; 3.34 A):
1 out of 1 assignment used, quality = 0.81:
HA3 GLY 1 + H LEU 2 OK 81 84 100 97 2.1-3.3 3.6=82, 1.8/96=68...(4)
Violated in 0 structures by 0.00 A.
Peak 96 from carmennoesy2.xpk (3.92, 8.40 ppm; 3.43 A):
1 out of 2 assignments used, quality = 0.75:
HA2 GLY 1 + H LEU 2 OK 75 77 100 97 2.1-3.5 3.6=90, 1.8/95=74
HA THR 3 - H LEU 2 far 0 98 0 - 4.8-5.2
Violated in 4 structures by 0.01 A.
Peak 97 from carmennoesy2.xpk (3.92, 8.37 ppm; 4.17 A increased from 3.71 A):
1 out of 2 assignments used, quality = 0.68:
HA THR 3 + H ILE 6 OK 68 99 100 69 3.5-4.0 100/18=60, 3.6/221=11, 4.9/77=10
HA2 GLY 1 - H ILE 6 far 0 79 0 - 7.4-8.7
Violated in 0 structures by 0.00 A.
Peak 98 from carmennoesy2.xpk (3.92, 8.06 ppm; 3.19 A):
1 out of 2 assignments used, quality = 1.00:
HA THR 3 + H THR 3 OK 100 100 100 100 2.8-2.9 3.0=100
HA2 GLY 1 - H THR 3 far 0 69 0 - 3.7-5.3
Violated in 0 structures by 0.00 A.
Peak 99 from carmennoesy2.xpk (3.89, 8.03 ppm; 3.11 A):
2 out of 3 assignments used, quality = 0.98:
HA PHE 5 + H PHE 5 OK 88 88 100 100 2.8-2.8 3.0=100
HA ARG 10 + H ARG 10 OK 83 83 100 100 2.8-2.9 3.0=100
HA PHE 5 - H ARG 10 far 0 87 0 - 6.6-7.0
Violated in 0 structures by 0.00 A.
Peak 100 from carmennoesy2.xpk (3.92, 7.98 ppm; 4.13 A):
1 out of 2 assignments used, quality = 0.48:
HA THR 3 + H ASN 7 OK 48 99 80 60 3.8-4.4 97/18=58
HA2 GLY 1 - H ASN 7 far 0 77 0 - 8.3-9.7
Violated in 4 structures by 0.05 A.
Peak 101 from carmennoesy2.xpk (3.92, 7.90 ppm; 3.71 A):
1 out of 2 assignments used, quality = 0.99:
HA THR 3 + H TRP 4 OK 99 99 100 100 3.5-3.5 3.6=100
HA2 GLY 1 - H TRP 4 far 0 73 0 - 4.2-5.4
Violated in 0 structures by 0.00 A.
Peak 102 from carmennoesy2.xpk (3.89, 8.19 ppm; 4.26 A):
1 out of 2 assignments used, quality = 0.73:
HA PHE 5 + H PHE 9 OK 73 100 100 73 4.0-4.3 107/24=65, 283/7.4=18
HA ARG 10 - H PHE 9 far 0 70 0 - 5.4-5.5
Violated in 0 structures by 0.00 A.
Peak 103 from carmennoesy2.xpk (3.91, 8.13 ppm; 5.10 A):
0 out of 0 assignments used, quality = 0.00:
Peak 104 from carmennoesy2.xpk (3.82, 8.19 ppm; 3.95 A):
1 out of 1 assignment used, quality = 1.00:
HA LYS 8 + H PHE 9 OK 100 100 100 100 3.5-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 105 from carmennoesy2.xpk (4.36, 7.56 ppm; 5.09 A):
1 out of 2 assignments used, quality = 0.48:
HA ASN 7 + H ILE 11 OK 48 94 100 51 4.6-5.1 76/223=46
HA TRP 4 - H ILE 11 far 0 99 0 - 8.2-8.9
Violated in 1 structures by 0.00 A.
Peak 106 from carmennoesy2.xpk (4.04, 7.56 ppm; 4.99 A):
1 out of 1 assignment used, quality = 0.97:
HA PHE 9 + H ILE 11 OK 97 97 100 100 4.2-4.9 3.6/25=84, 90/31=72...(6)
Violated in 0 structures by 0.00 A.
Peak 107 from carmennoesy2.xpk (3.89, 7.63 ppm; 3.94 A):
1 out of 3 assignments used, quality = 0.71:
HA PHE 5 + H LYS 8 OK 71 100 100 71 3.7-3.9 102/24=51, 3.6/220=38
HA ARG 10 - H LYS 8 far 0 67 0 - 6.7-7.0
HA2 GLY 1 - H LYS 8 far 0 39 0 - 8.6-10.9
Violated in 0 structures by 0.00 A.
Peak 108 from carmennoesy2.xpk (3.82, 7.63 ppm; 3.37 A):
1 out of 1 assignment used, quality = 1.00:
HA LYS 8 + H LYS 8 OK 100 100 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 109 from carmennoesy2.xpk (3.84, 7.56 ppm; 3.29 A):
1 out of 3 assignments used, quality = 0.99:
HA ILE 11 + H ILE 11 OK 99 99 100 100 2.8-2.9 3.0=100
HA LYS 8 - H ILE 11 poor 15 42 95 37 3.1-3.6 3.6/223=21, 4.8/106=19
HA VAL 12 - H ILE 11 far 0 99 0 - 5.1-5.4
Violated in 0 structures by 0.00 A.
Peak 110 from carmennoesy2.xpk (3.85, 7.70 ppm; 3.28 A):
1 out of 2 assignments used, quality = 0.99:
HA VAL 12 + H VAL 12 OK 99 99 100 100 2.8-2.9 3.0=100
HA ILE 11 - H VAL 12 far 0 99 0 - 3.5-3.6
Violated in 0 structures by 0.00 A.
Peak 111 from carmennoesy2.xpk (3.87, 7.56 ppm; 3.75 A):
1 out of 1 assignment used, quality = 0.79:
HA ARG 10 + H ILE 11 OK 79 79 100 100 3.5-3.6 3.6=100
Violated in 0 structures by 0.00 A.
Peak 112 from carmennoesy2.xpk (3.85, 7.83 ppm; 3.76 A):
1 out of 2 assignments used, quality = 0.98:
HA VAL 12 + H LYS 13 OK 98 98 100 100 3.5-3.6 3.6=100
HA ILE 11 - H LYS 13 far 0 98 0 - 4.4-5.0
Violated in 0 structures by 0.00 A.
Peak 113 from carmennoesy2.xpk (3.83, 7.98 ppm; 5.50 A increased from 5.22 A):
1 out of 2 assignments used, quality = 0.95:
HA LYS 8 + H ASN 7 OK 95 95 100 100 5.3-5.4 3.0/28=99, 3.6/15=83, 3.0/153=76
HA ILE 11 - H ASN 7 far 0 53 0 - 8.9-9.2
Violated in 0 structures by 0.00 A.
Peak 114 from carmennoesy2.xpk (3.62, 7.63 ppm; 4.71 A):
1 out of 1 assignment used, quality = 1.00:
HA ILE 6 + H LYS 8 OK 100 100 100 100 3.9-4.2 3.6/28=82, 117/24=77...(6)
Violated in 0 structures by 0.00 A.
Peak 115 from carmennoesy2.xpk (3.62, 7.97 ppm; 3.86 A):
1 out of 1 assignment used, quality = 0.99:
HA ILE 6 + H ASN 7 OK 99 99 100 100 3.5-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 116 from carmennoesy2.xpk (3.62, 8.03 ppm; 4.32 A):
1 out of 2 assignments used, quality = 0.87:
HA ILE 6 + H ARG 10 OK 87 93 100 94 3.4-4.1 117/23=66, 282/40=50...(5)
HA ILE 6 - H PHE 5 far 0 95 0 - 5.4-5.6
Violated in 0 structures by 0.00 A.
Peak 117 from carmennoesy2.xpk (3.62, 8.19 ppm; 3.88 A):
1 out of 1 assignment used, quality = 0.91:
HA ILE 6 + H PHE 9 OK 91 99 100 92 3.1-3.2 116/23=48, 3.6/15=47...(6)
Violated in 0 structures by 0.00 A.
Peak 118 from carmennoesy2.xpk (3.44, 8.04 ppm; 3.63 A):
1 out of 2 assignments used, quality = 0.85:
HB2 TRP 4 + H PHE 5 OK 85 100 100 85 2.6-3.2 119/21=60, 4.6=48, 256/37=24
HB2 TRP 4 - H ARG 10 far 0 79 0 - 8.7-9.9
Violated in 0 structures by 0.00 A.
Peak 119 from carmennoesy2.xpk (3.44, 7.90 ppm; 3.16 A):
1 out of 1 assignment used, quality = 0.74:
HB2 TRP 4 + H TRP 4 OK 74 100 80 93 2.9-3.3 1.8/120=71, 4.0=49...(4)
Violated in 4 structures by 0.03 A.
Peak 120 from carmennoesy2.xpk (3.31, 7.90 ppm; 3.10 A):
1 out of 1 assignment used, quality = 0.91:
HB3 TRP 4 + H TRP 4 OK 91 99 100 91 2.1-2.2 1.8/119=67, 4.0=46...(5)
Violated in 0 structures by 0.00 A.
Peak 121 from carmennoesy2.xpk (3.29, 8.04 ppm; 3.58 A increased from 3.18 A):
1 out of 2 assignments used, quality = 0.99:
HB2 PHE 5 + H PHE 5 OK 99 100 100 99 3.4-3.5 3.8=80, 1.8/122=79...(5)
HB2 PHE 5 - H ARG 10 far 0 79 0 - 6.9-7.3
Violated in 0 structures by 0.00 A.
Peak 122 from carmennoesy2.xpk (3.23, 8.04 ppm; 3.32 A):
1 out of 2 assignments used, quality = 0.96:
HB3 PHE 5 + H PHE 5 OK 96 99 100 97 2.1-2.2 3.8=64, 1.8/121=64...(6)
HB3 PHE 5 - H ARG 10 far 0 80 0 - 7.9-8.3
Violated in 0 structures by 0.00 A.
Peak 123 from carmennoesy2.xpk (3.14, 8.03 ppm; 3.42 A):
1 out of 2 assignments used, quality = 0.94:
HB3 PHE 9 + H ARG 10 OK 94 98 100 96 2.7-3.2 1.8/132=62, 127/23=49...(6)
HB3 PHE 9 - H PHE 5 far 0 75 0 - 8.1-8.5
Violated in 0 structures by 0.00 A.
Peak 124 from carmennoesy2.xpk (3.22, 7.98 ppm; 4.90 A):
1 out of 1 assignment used, quality = 0.94:
HB3 PHE 5 + H ASN 7 OK 94 98 100 96 4.6-4.9 130/18=86, 1.8/125=70
Violated in 1 structures by 0.00 A.
Peak 125 from carmennoesy2.xpk (3.29, 7.98 ppm; 5.32 A increased from 5.01 A):
1 out of 2 assignments used, quality = 0.88:
HB2 PHE 5 + H ASN 7 OK 88 89 100 99 4.8-5.0 1.8/124=90, 4.2/18=84
HB3 TRP 4 - H ASN 7 far 0 56 0 - 5.6-6.0
Violated in 0 structures by 0.00 A.
Peak 126 from carmennoesy2.xpk (3.14, 7.64 ppm; 5.50 A increased from 5.29 A):
1 out of 1 assignment used, quality = 0.98:
HB3 PHE 9 + H LYS 8 OK 98 99 100 100 5.4-5.6 127/24=96, 123/26=84, 3.0/92=72
Violated in 18 structures by 0.02 A.
Peak 127 from carmennoesy2.xpk (3.14, 8.19 ppm; 3.46 A increased from 3.26 A):
1 out of 1 assignment used, quality = 0.98:
HB3 PHE 9 + H PHE 9 OK 98 100 100 98 3.4-3.4 1.8/133=81, 4.1=62...(6)
Violated in 0 structures by 0.00 A.
Peak 128 from carmennoesy2.xpk (3.62, 8.37 ppm; 3.44 A):
1 out of 1 assignment used, quality = 1.00:
HA ILE 6 + H ILE 6 OK 100 100 100 100 2.8-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 129 from carmennoesy2.xpk (3.28, 8.37 ppm; 3.75 A):
1 out of 1 assignment used, quality = 0.96:
HB2 PHE 5 + H ILE 6 OK 96 97 100 99 2.5-2.8 1.8/130=79, 4.2=70...(6)
Violated in 0 structures by 0.00 A.
Peak 130 from carmennoesy2.xpk (3.22, 8.37 ppm; 3.55 A):
1 out of 1 assignment used, quality = 0.95:
HB3 PHE 5 + H ILE 6 OK 95 98 100 97 2.4-2.8 1.8/129=67, 4.2=60...(7)
Violated in 0 structures by 0.00 A.
Peak 131 from carmennoesy2.xpk (2.81, 7.98 ppm; 3.09 A):
1 out of 2 assignments used, quality = 0.89:
HB2 ASN 7 + H ASN 7 OK 89 100 100 89 2.1-2.5 1.8/134=54, 3.9=51...(4)
HB2 PHE 9 - H ASN 7 far 0 53 0 - 4.6-4.8
Violated in 0 structures by 0.00 A.
Peak 132 from carmennoesy2.xpk (2.80, 8.03 ppm; 3.77 A):
1 out of 4 assignments used, quality = 0.97:
HB2 PHE 9 + H ARG 10 OK 97 98 100 99 2.8-3.1 1.8/123=83, 133/23=64...(4)
HB2 ASN 7 - H PHE 5 far 0 46 0 - 4.3-5.0
HB2 ASN 7 - H ARG 10 far 0 60 0 - 6.0-6.5
HB2 PHE 9 - H PHE 5 far 0 75 0 - 6.3-6.7
Violated in 0 structures by 0.00 A.
Peak 133 from carmennoesy2.xpk (2.80, 8.19 ppm; 3.13 A):
1 out of 2 assignments used, quality = 0.90:
HB2 PHE 9 + H PHE 9 OK 90 100 100 90 2.1-2.1 1.8/127=59, 4.1=46...(4)
HB2 ASN 7 - H PHE 9 far 0 49 0 - 4.9-5.7
Violated in 0 structures by 0.00 A.
Peak 134 from carmennoesy2.xpk (2.64, 7.98 ppm; 3.62 A increased from 3.41 A):
1 out of 1 assignment used, quality = 0.99:
HB3 ASN 7 + H ASN 7 OK 99 100 100 99 2.6-3.5 1.8/131=86, 3.9=83, 135/28=48
Violated in 0 structures by 0.00 A.
Peak 135 from carmennoesy2.xpk (2.64, 7.63 ppm; 3.90 A):
1 out of 1 assignment used, quality = 0.97:
HB3 ASN 7 + H LYS 8 OK 97 99 100 98 2.8-4.0 1.8/136=77, 4.3=75, 134/28=61
Violated in 1 structures by 0.00 A.
Peak 136 from carmennoesy2.xpk (2.81, 7.63 ppm; 3.81 A):
1 out of 2 assignments used, quality = 0.94:
HB2 ASN 7 + H LYS 8 OK 94 96 100 98 2.7-3.7 1.8/135=72, 4.3=70...(4)
HB2 PHE 9 - H LYS 8 far 0 66 0 - 3.9-4.0
Violated in 0 structures by 0.00 A.
Peak 137 from carmennoesy2.xpk (2.81, 8.37 ppm; 4.66 A):
1 out of 2 assignments used, quality = 0.93:
HB2 ASN 7 + H ILE 6 OK 93 98 100 95 4.3-4.7 131/18=88, 136/220=51, 3.0/77=16
HB2 PHE 9 - H ILE 6 lone 5 61 100 8 4.2-4.5
Violated in 1 structures by 0.00 A.
Peak 138 from carmennoesy2.xpk (2.06, 8.13 ppm; 2.88 A):
0 out of 0 assignments used, quality = 0.00:
Peak 139 from carmennoesy2.xpk (1.90, 8.03 ppm; 3.09 A):
1 out of 2 assignments used, quality = 0.61:
HB2 ARG 10 + H ARG 10 OK 61 75 100 82 2.1-2.7 4.0=47, 3.0/142=32...(5)
HB2 ARG 10 - H PHE 5 far 0 61 0 - 8.9-9.9
Violated in 0 structures by 0.00 A.
Peak 140 from carmennoesy2.xpk (1.94, 7.98 ppm; 3.34 A):
1 out of 3 assignments used, quality = 0.94:
HB ILE 6 + H ASN 7 OK 94 100 100 94 2.5-2.8 145/18=53, 4.4=43...(6)
HB ILE 11 - H ASN 7 far 0 100 0 - 7.4-8.1
HB2 LYS 13 - H ASN 7 far 0 47 0 - 9.5-10.2
Violated in 0 structures by 0.00 A.
Peak 141 from carmennoesy2.xpk (1.79, 7.98 ppm; 4.50 A):
1 out of 1 assignment used, quality = 0.94:
HG13 ILE 6 + H ASN 7 OK 94 95 100 100 4.1-4.2 3.0/140=83, 144/18=81...(4)
Violated in 0 structures by 0.00 A.
Peak 142 from carmennoesy2.xpk (1.69, 8.03 ppm; 4.22 A increased from 3.97 A):
1 out of 2 assignments used, quality = 0.98:
HG2 ARG 10 + H ARG 10 OK 98 99 100 99 2.0-4.2 4.5=82, 3.0/139=81...(4)
HG2 ARG 10 - H PHE 5 far 0 75 0 - 8.5-11.4
Violated in 0 structures by 0.00 A.
Peak 143 from carmennoesy2.xpk (1.82, 8.06 ppm; 3.24 A):
1 out of 2 assignments used, quality = 0.81:
HB2 LEU 2 + H THR 3 OK 81 96 100 84 2.5-2.8 146/16=53, 4.5=38...(8)
HB2 LEU 2 - H PHE 5 far 0 40 0 - 5.4-5.9
Violated in 0 structures by 0.00 A.
Peak 144 from carmennoesy2.xpk (1.79, 8.37 ppm; 3.30 A):
1 out of 1 assignment used, quality = 0.93:
HG13 ILE 6 + H ILE 6 OK 93 97 100 96 1.9-2.2 1.8/150=58, 3.0/145=55...(10)
Violated in 0 structures by 0.00 A.
Peak 145 from carmennoesy2.xpk (1.94, 8.37 ppm; 3.11 A):
1 out of 2 assignments used, quality = 0.96:
HB ILE 6 + H ILE 6 OK 96 100 100 96 2.5-2.6 3.7=59, 3.0/144=46...(11)
HB ILE 11 - H ILE 6 far 0 100 0 - 9.1-9.5
Violated in 0 structures by 0.00 A.
Peak 146 from carmennoesy2.xpk (1.82, 8.40 ppm; 2.96 A increased from 2.79 A):
1 out of 1 assignment used, quality = 0.80:
HB2 LEU 2 + H LEU 2 OK 80 99 100 82 2.2-2.9 3.6=57, 143/16=41...(6)
Violated in 0 structures by 0.00 A.
Peak 147 from carmennoesy2.xpk (2.06, 8.40 ppm; 4.79 A):
0 out of 0 assignments used, quality = 0.00:
Peak 148 from carmennoesy2.xpk (2.06, 8.06 ppm; 4.90 A):
0 out of 0 assignments used, quality = 0.00:
Peak 149 from carmennoesy2.xpk (2.06, 7.90 ppm; 5.07 A):
0 out of 0 assignments used, quality = 0.00:
Peak 150 from carmennoesy2.xpk (1.25, 8.37 ppm; 3.74 A):
1 out of 1 assignment used, quality = 0.99:
HG12 ILE 6 + H ILE 6 OK 99 100 100 99 3.1-3.6 1.8/144=85, 3.0/145=68...(10)
Violated in 0 structures by 0.00 A.
Peak 151 from carmennoesy2.xpk (1.30, 8.19 ppm; 3.35 A):
1 out of 4 assignments used, quality = 0.82:
HB2 LYS 8 + H PHE 9 OK 82 92 100 89 2.6-3.2 195/24=55, 4.4=45...(5)
HG21 THR 3 - H PHE 9 far 0 79 0 - 8.7-10.7
HG22 THR 3 - H PHE 9 far 0 79 0 - 8.8-10.7
HG23 THR 3 - H PHE 9 far 0 79 0 - 8.8-10.7
Violated in 0 structures by 0.00 A.
Peak 152 from carmennoesy2.xpk (1.31, 8.06 ppm; 3.57 A):
3 out of 4 assignments used, quality = 0.99:
HG22 THR 3 + H THR 3 OK 82 99 100 83 1.9-3.5 3.0/80=61, 4.8=41...(4)
HG21 THR 3 + H THR 3 OK 81 99 100 82 2.0-3.6 3.0/80=61, 5.0=36...(4)
HG23 THR 3 + H THR 3 OK 81 99 100 81 2.0-3.5 3.0/80=61, 5.1=35...(4)
HB2 LYS 8 - H THR 3 far 0 93 0 - 8.8-9.8
Violated in 0 structures by 0.00 A.
Peak 153 from carmennoesy2.xpk (1.31, 7.98 ppm; 5.08 A increased from 4.27 A):
1 out of 4 assignments used, quality = 0.99:
HB2 LYS 8 + H ASN 7 OK 99 100 100 99 4.6-5.1 195/28=91, 151/15=72, 3.0/113=60
HG21 THR 3 - H ASN 7 far 10 97 10 - 5.1-6.8
HG23 THR 3 - H ASN 7 far 5 97 5 - 5.2-7.0
HG22 THR 3 - H ASN 7 far 0 97 0 - 5.2-7.1
Violated in 1 structures by 0.00 A.
Peak 154 from carmennoesy2.xpk (1.25, 7.98 ppm; 5.23 A increased from 4.92 A):
1 out of 1 assignment used, quality = 0.99:
HG12 ILE 6 + H ASN 7 OK 99 99 100 100 4.9-5.0 3.0/140=95, 1.8/141=94...(4)
Violated in 0 structures by 0.00 A.
Peak 155 from carmennoesy2.xpk (1.32, 7.90 ppm; 4.12 A):
3 out of 4 assignments used, quality = 0.99:
HG21 THR 3 + H TRP 4 OK 85 99 100 86 2.2-3.8 3.0/81=58, 5.0/20=44...(4)
HG22 THR 3 + H TRP 4 OK 80 99 100 80 2.0-3.8 3.0/81=58, 4.8/20=47, 158/221=6
HG23 THR 3 + H TRP 4 OK 78 99 100 79 2.3-3.8 3.0/81=58, 5.1/20=43, 158/221=6
HB2 LYS 8 - H TRP 4 far 0 91 0 - 6.5-7.7
Violated in 0 structures by 0.00 A.
Peak 156 from carmennoesy2.xpk (1.31, 8.04 ppm; 4.53 A):
3 out of 9 assignments used, quality = 0.71:
HG22 THR 3 + H THR 3 OK 35 39 100 91 1.9-3.5 4.8=83, 3.0/80=25...(4)
HG21 THR 3 + H THR 3 OK 33 39 100 86 2.0-3.6 5.0=73, 3.0/80=25...(4)
HG23 THR 3 + H THR 3 OK 33 39 100 85 2.0-3.5 5.1=70, 3.0/80=25...(4)
HG21 THR 3 - H PHE 5 far 5 98 5 - 4.6-6.4
HG22 THR 3 - H PHE 5 far 0 98 0 - 4.7-6.3
HG23 THR 3 - H PHE 5 far 0 98 0 - 4.7-6.4
HB2 LYS 8 - H ARG 10 far 0 75 0 - 5.0-5.6
HB2 LYS 8 - H PHE 5 far 0 99 0 - 5.1-5.8
HB2 LYS 8 - H THR 3 far 0 39 0 - 8.8-9.8
Violated in 0 structures by 0.00 A.
Peak 157 from carmennoesy2.xpk (1.25, 8.37 ppm; 3.74 A):
1 out of 1 assignment used, quality = 0.99:
HG12 ILE 6 + H ILE 6 OK 99 100 100 99 3.1-3.6 1.8/144=85, 3.0/145=68...(10)
Violated in 0 structures by 0.00 A.
Peak 158 from carmennoesy2.xpk (1.32, 8.40 ppm; 5.35 A increased from 5.03 A):
3 out of 4 assignments used, quality = 1.00:
HG22 THR 3 + H LEU 2 OK 88 97 95 95 3.3-5.5 4.8/16=76, 3.0/79=74, 155/221=12
HG23 THR 3 + H LEU 2 OK 87 97 95 94 3.2-5.5 3.0/79=74, 5.1/16=72, 155/221=12
HG21 THR 3 + H LEU 2 OK 83 97 90 95 3.4-5.5 3.0/79=74, 5.0/16=73, 155/221=13
HB2 LYS 8 - H LEU 2 far 0 87 0 - 9.7-10.9
Violated in 0 structures by 0.00 A.
Peak 159 from carmennoesy2.xpk (2.04, 7.83 ppm; 3.87 A):
1 out of 1 assignment used, quality = 0.96:
HB VAL 12 + H LYS 13 OK 96 100 100 96 2.2-3.9 4.4=66, 210/43=59...(9)
Violated in 1 structures by 0.00 A.
Peak 160 from carmennoesy2.xpk (1.58, 7.84 ppm; 3.93 A):
1 out of 1 assignment used, quality = 0.89:
HD2 LYS 13 + H LYS 13 OK 89 94 100 95 2.1-3.1 301/3.0=62, 2.8/161=57...(6)
Violated in 0 structures by 0.00 A.
Peak 161 from carmennoesy2.xpk (1.42, 7.83 ppm; 4.18 A increased from 3.72 A):
1 out of 1 assignment used, quality = 0.94:
HG2 LYS 13 + H LYS 13 OK 94 99 100 95 3.6-4.2 2.8/160=69, 5.2=53...(4)
Violated in 0 structures by 0.00 A.
Peak 162 from carmennoesy2.xpk (1.27, 7.83 ppm; 4.33 A):
0 out of 1 assignment used, quality = 0.00:
HG12 ILE 6 - H LYS 13 far 0 37 0 - 9.6-11.5
Violated in 20 structures by 6.08 A.
Peak 163 from carmennoesy2.xpk (1.82, 7.90 ppm; 5.24 A):
1 out of 1 assignment used, quality = 0.98:
HB2 LEU 2 + H TRP 4 OK 98 100 100 99 4.9-5.2 143/20=94, 146/221=45, 3.0/75=45
Violated in 0 structures by 0.00 A.
Peak 164 from carmennoesy2.xpk (1.92, 8.19 ppm; 5.19 A increased from 4.88 A):
1 out of 3 assignments used, quality = 0.83:
HB2 ARG 10 + H PHE 9 OK 83 85 100 97 4.7-5.2 4.0/23=84, 5.0/52=53, 4.7/223=49
HB ILE 11 - H PHE 9 poor 16 52 30 - 5.1-5.5
HB ILE 6 - H PHE 9 far 3 52 5 - 5.3-5.5
Violated in 0 structures by 0.00 A.
Peak 165 from carmennoesy2.xpk (1.82, 8.13 ppm; 4.85 A):
0 out of 0 assignments used, quality = 0.00:
Peak 166 from carmennoesy2.xpk (0.96, 8.37 ppm; 4.65 A increased from 3.72 A):
3 out of 9 assignments used, quality = 1.00:
HG21 ILE 6 + H ILE 6 OK 98 98 100 100 4.4-4.5 3.0/145=89, 5.1=76...(9)
HG23 ILE 6 + H ILE 6 OK 98 98 100 100 4.6-4.7 3.0/145=89, 5.1=77...(7)
HG22 ILE 6 + H ILE 6 OK 98 98 100 100 4.4-4.5 3.0/145=90, 5.2=70...(7)
HD11 LEU 2 - H ILE 6 far 0 98 0 - 5.2-9.4
HD13 LEU 2 - H ILE 6 far 0 98 0 - 6.3-9.0
HD12 LEU 2 - H ILE 6 far 0 98 0 - 6.8-8.9
HG22 VAL 12 - H ILE 6 far 0 92 0 - 8.6-11.1
HG23 VAL 12 - H ILE 6 far 0 92 0 - 8.6-10.9
HG21 VAL 12 - H ILE 6 far 0 92 0 - 8.7-11.7
Violated in 0 structures by 0.00 A.
Peak 167 from carmennoesy2.xpk (0.90, 8.37 ppm; 4.53 A increased from 4.03 A):
3 out of 3 assignments used, quality = 1.00:
HD13 ILE 6 + H ILE 6 OK 94 100 95 100 3.1-4.8 3.0/144=84, 3.0/150=77...(7)
HD12 ILE 6 + H ILE 6 OK 84 100 85 100 3.2-4.8 3.0/144=84, 3.0/150=77...(7)
HD11 ILE 6 + H ILE 6 OK 59 100 60 100 3.3-4.8 3.0/144=84, 3.0/150=77...(7)
Violated in 0 structures by 0.00 A.
Peak 168 from carmennoesy2.xpk (1.02, 8.37 ppm; 4.88 A):
0 out of 3 assignments used, quality = 0.00:
HD21 LEU 2 - H ILE 6 poor 20 100 20 - 3.9-9.0
HD22 LEU 2 - H ILE 6 poor 20 100 20 - 4.1-7.7
HD23 LEU 2 - H ILE 6 far 15 100 15 - 4.1-8.5
Violated in 14 structures by 0.65 A.
Peak 169 from carmennoesy2.xpk (1.02, 8.40 ppm; 4.28 A):
0 out of 3 assignments used, quality = 0.00:
HD22 LEU 2 - H LEU 2 far 10 98 10 - 3.8-5.9
HD23 LEU 2 - H LEU 2 far 5 98 5 - 3.9-5.9
HD21 LEU 2 - H LEU 2 far 0 98 0 - 4.6-6.0
Violated in 4 structures by 0.01 A.
Peak 170 from carmennoesy2.xpk (0.96, 8.40 ppm; 4.31 A):
3 out of 4 assignments used, quality = 0.91:
HD13 LEU 2 + H LEU 2 OK 82 98 100 84 2.4-4.2 4.2/146=65, 6.1=36, 173/16=25
HD11 LEU 2 + H LEU 2 OK 32 98 40 81 2.7-5.3 4.2/146=65, 6.0=36, 173/16=10
HD12 LEU 2 + H LEU 2 OK 27 98 35 80 2.5-5.6 4.2/146=65, 6.1=36, 173/16=7
HG23 ILE 6 - H LEU 2 far 0 98 0 - 9.8-11.0
Violated in 0 structures by 0.00 A.
Peak 171 from carmennoesy2.xpk (0.97, 8.19 ppm; 5.49 A increased from 5.16 A):
5 out of 7 assignments used, quality = 1.00:
HG21 ILE 6 + H PHE 9 OK 98 99 100 99 4.5-5.4 4.3/117=78, 176/15=77...(4)
HG22 ILE 6 + H PHE 9 OK 91 99 95 97 4.9-5.8 4.2/117=78, 273/52=72, 174/23=39
HG21 VAL 12 + H PHE 9 OK 38 97 60 65 4.2-7.2 ~302=53, 185/223=15
HG22 VAL 12 + H PHE 9 OK 35 97 55 66 4.1-6.6 ~302=53, 185/223=17
HG23 VAL 12 + H PHE 9 OK 25 97 40 65 4.3-6.6 ~302=53, 185/223=15
HG23 ILE 6 - H PHE 9 far 0 99 0 - 6.0-6.5
HD11 LEU 2 - H PHE 9 far 0 99 0 - 9.1-13.7
Violated in 0 structures by 0.00 A.
Peak 172 from carmennoesy2.xpk (0.82, 8.19 ppm; 5.24 A increased from 4.93 A):
1 out of 1 assignment used, quality = 0.79:
HD2 LYS 8 + H PHE 9 OK 79 80 100 100 4.5-5.2 3.6/151=89, 181/24=86
Violated in 1 structures by 0.00 A.
Peak 173 from carmennoesy2.xpk (0.96, 8.06 ppm; 5.49 A increased from 4.63 A):
3 out of 15 assignments used, quality = 0.93:
HD13 LEU 2 + H THR 3 OK 85 97 90 98 4.4-6.0 4.2/143=87, 6.1/16=60...(5)
HD11 LEU 2 + H THR 3 OK 33 97 35 98 4.7-6.1 4.2/143=87, 6.0/16=60...(5)
HD12 LEU 2 + H THR 3 OK 24 97 25 98 4.3-6.5 4.2/143=87, 6.1/16=60...(5)
HD11 LEU 2 - H PHE 5 poor 12 39 30 - 5.1-8.3
HD13 LEU 2 - H PHE 5 far 4 39 10 - 5.4-7.7
HD12 LEU 2 - H PHE 5 far 0 39 0 - 6.1-7.9
HG21 ILE 6 - H PHE 5 far 0 39 0 - 7.0-7.2
HG23 ILE 6 - H PHE 5 far 0 39 0 - 7.2-7.7
HG22 ILE 6 - H PHE 5 far 0 39 0 - 7.3-7.5
HG23 ILE 6 - H THR 3 far 0 97 0 - 8.0-8.8
HG21 ILE 6 - H THR 3 far 0 97 0 - 8.3-8.8
HG22 ILE 6 - H THR 3 far 0 97 0 - 8.6-9.5
HG23 VAL 12 - H PHE 5 far 0 36 0 - 9.2-11.4
HG22 VAL 12 - H PHE 5 far 0 36 0 - 9.2-12.0
HG21 VAL 12 - H PHE 5 far 0 36 0 - 9.2-12.6
Violated in 0 structures by 0.00 A.
Peak 174 from carmennoesy2.xpk (0.96, 8.03 ppm; 4.82 A increased from 4.28 A):
2 out of 15 assignments used, quality = 0.96:
HG22 ILE 6 + H ARG 10 OK 82 96 95 90 3.9-5.2 273/59=69, 4.2/116=59, 171/23=17
HG21 ILE 6 + H ARG 10 OK 79 96 100 83 3.6-4.7 4.3/116=58, 193/26=45, 171/23=18
HG22 VAL 12 - H ARG 10 far 5 90 5 - 4.1-7.2
HG21 VAL 12 - H ARG 10 far 0 90 0 - 5.1-7.4
HD11 LEU 2 - H PHE 5 far 0 88 0 - 5.1-8.3
HG23 ILE 6 - H ARG 10 far 0 96 0 - 5.2-6.1
HG23 VAL 12 - H ARG 10 far 0 90 0 - 5.3-7.2
HD13 LEU 2 - H PHE 5 far 0 88 0 - 5.4-7.7
HD12 LEU 2 - H PHE 5 far 0 88 0 - 6.1-7.9
HG21 ILE 6 - H PHE 5 far 0 88 0 - 7.0-7.2
HG23 ILE 6 - H PHE 5 far 0 88 0 - 7.2-7.7
HG22 ILE 6 - H PHE 5 far 0 88 0 - 7.3-7.5
HG23 VAL 12 - H PHE 5 far 0 82 0 - 9.2-11.4
HG22 VAL 12 - H PHE 5 far 0 82 0 - 9.2-12.0
HG21 VAL 12 - H PHE 5 far 0 82 0 - 9.2-12.6
Violated in 0 structures by 0.00 A.
Peak 175 from carmennoesy2.xpk (1.02, 8.06 ppm; 5.50 A increased from 4.87 A):
3 out of 3 assignments used, quality = 0.95:
HD22 LEU 2 + H THR 3 OK 78 100 80 97 3.8-6.2 4.2/143=87, 6.4/12=54...(5)
HD23 LEU 2 + H THR 3 OK 68 100 70 98 3.8-6.1 4.2/143=87, 6.0/12=61...(5)
HD21 LEU 2 + H THR 3 OK 34 100 35 97 3.9-6.5 4.2/143=87, 6.4/12=55...(5)
Violated in 0 structures by 0.00 A.
Peak 176 from carmennoesy2.xpk (0.96, 7.98 ppm; 3.93 A increased from 3.70 A):
1 out of 9 assignments used, quality = 0.93:
HG21 ILE 6 + H ASN 7 OK 93 97 100 95 3.6-4.0 3.0/140=69, 5.1/18=39...(6)
HG23 ILE 6 - H ASN 7 far 0 97 0 - 4.2-5.0
HG22 ILE 6 - H ASN 7 far 0 97 0 - 4.6-5.0
HD11 LEU 2 - H ASN 7 far 0 97 0 - 7.7-11.2
HG22 VAL 12 - H ASN 7 far 0 91 0 - 8.0-10.3
HG23 VAL 12 - H ASN 7 far 0 91 0 - 8.1-10.5
HG21 VAL 12 - H ASN 7 far 0 91 0 - 8.1-11.3
HD13 LEU 2 - H ASN 7 far 0 97 0 - 8.5-10.9
HD12 LEU 2 - H ASN 7 far 0 97 0 - 9.2-10.8
Violated in 3 structures by 0.00 A.
Peak 177 from carmennoesy2.xpk (0.89, 7.97 ppm; 4.85 A):
0 out of 3 assignments used, quality = 0.00:
HD13 ILE 6 - H ASN 7 far 0 99 0 - 5.0-6.3
HD11 ILE 6 - H ASN 7 far 0 99 0 - 5.0-6.3
HD12 ILE 6 - H ASN 7 far 0 99 0 - 5.1-6.3
Violated in 0 structures by 0.00 A.
Peak 178 from carmennoesy2.xpk (0.91, 7.83 ppm; 4.81 A increased from 4.28 A):
3 out of 6 assignments used, quality = 0.90:
HG12 VAL 12 + H LYS 13 OK 58 64 95 96 3.3-5.1 3.0/159=81, 5.1/43=56...(5)
HG13 VAL 12 + H LYS 13 OK 55 64 90 96 3.5-5.0 3.0/159=81, 4.9/43=59...(5)
HG11 VAL 12 + H LYS 13 OK 46 64 75 95 3.3-5.1 3.0/159=81, 5.3/43=54...(5)
HD12 ILE 6 - H LYS 13 far 0 47 0 - 8.5-12.2
HD13 ILE 6 - H LYS 13 far 0 47 0 - 8.7-12.3
HD11 ILE 6 - H LYS 13 far 0 47 0 - 8.9-12.2
Violated in 0 structures by 0.00 A.
Peak 179 from carmennoesy2.xpk (0.97, 7.83 ppm; 5.05 A increased from 4.25 A):
3 out of 6 assignments used, quality = 1.00:
HG22 VAL 12 + H LYS 13 OK 93 100 95 98 2.4-5.2 3.0/159=86, 4.7/43=69...(6)
HG23 VAL 12 + H LYS 13 OK 92 100 95 98 2.2-5.2 3.0/159=86, 5.1/43=61...(6)
HG21 VAL 12 + H LYS 13 OK 88 100 90 98 3.6-5.2 3.0/159=86, 4.9/43=65...(6)
HG21 ILE 6 - H LYS 13 far 0 96 0 - 7.9-9.3
HG22 ILE 6 - H LYS 13 far 0 96 0 - 8.1-9.1
HG23 ILE 6 - H LYS 13 far 0 96 0 - 9.6-10.4
Violated in 0 structures by 0.00 A.
Peak 180 from carmennoesy2.xpk (0.60, 8.19 ppm; 5.24 A):
1 out of 1 assignment used, quality = 0.99:
HG2 LYS 8 + H PHE 9 OK 99 99 100 100 4.2-5.2 3.0/151=96, 182/24=80
Violated in 1 structures by 0.00 A.
Peak 181 from carmennoesy2.xpk (0.82, 7.64 ppm; 3.95 A increased from 3.72 A):
1 out of 4 assignments used, quality = 0.67:
HD2 LYS 8 + H LYS 8 OK 67 73 100 93 2.5-3.7 3.6/195=65, 3.0/182=51...(4)
HD11 ILE 11 - H LYS 8 far 0 41 0 - 4.3-8.0
HD13 ILE 11 - H LYS 8 far 0 41 0 - 4.7-8.0
HD12 ILE 11 - H LYS 8 far 0 41 0 - 5.4-7.9
Violated in 0 structures by 0.00 A.
Peak 182 from carmennoesy2.xpk (0.60, 7.63 ppm; 4.41 A):
1 out of 1 assignment used, quality = 0.98:
HG2 LYS 8 + H LYS 8 OK 98 98 100 100 2.5-4.4 3.0/195=87, 4.8=76...(4)
Violated in 1 structures by 0.00 A.
Peak 183 from carmennoesy2.xpk (0.79, 7.56 ppm; 4.67 A increased from 4.40 A):
3 out of 3 assignments used, quality = 1.00:
HD13 ILE 11 + H ILE 11 OK 96 98 100 98 3.5-4.7 3.0/194=76, 4.3/206=70...(7)
HD12 ILE 11 + H ILE 11 OK 96 98 100 98 3.4-4.7 3.0/194=77, 4.2/206=70...(7)
HD11 ILE 11 + H ILE 11 OK 92 98 95 98 3.5-4.8 3.0/194=76, 4.2/206=70...(7)
Violated in 0 structures by 0.00 A.
Peak 184 from carmennoesy2.xpk (0.87, 7.56 ppm; 4.84 A increased from 3.87 A):
3 out of 6 assignments used, quality = 1.00:
HG21 ILE 11 + H ILE 11 OK 100 100 100 100 4.4-4.7 3.0/206=92, 5.2=82...(7)
HG22 ILE 11 + H ILE 11 OK 100 100 100 100 4.4-4.7 3.0/206=92, 5.3=77...(7)
HG23 ILE 11 + H ILE 11 OK 99 100 100 100 4.4-4.7 3.0/206=92, 5.3=76...(7)
HD12 ILE 6 - H ILE 11 far 0 37 0 - 7.5-10.9
HD13 ILE 6 - H ILE 11 far 0 37 0 - 7.7-10.9
HD11 ILE 6 - H ILE 11 far 0 37 0 - 7.9-10.7
Violated in 0 structures by 0.00 A.
Peak 185 from carmennoesy2.xpk (0.97, 7.56 ppm; 5.50 A increased from 4.97 A):
3 out of 6 assignments used, quality = 0.96:
HG22 VAL 12 + H ILE 11 OK 72 100 75 96 3.7-6.5 4.7/31=78, 3.0/207=70...(4)
HG21 VAL 12 + H ILE 11 OK 62 100 65 95 4.4-6.4 4.9/31=75, 3.0/207=70...(4)
HG23 VAL 12 + H ILE 11 OK 61 100 65 94 4.2-6.3 5.1/31=71, 3.0/207=70...(4)
HG21 ILE 6 - H ILE 11 far 0 98 0 - 5.8-6.9
HG22 ILE 6 - H ILE 11 far 0 98 0 - 6.5-7.9
HG23 ILE 6 - H ILE 11 far 0 98 0 - 7.5-8.3
Violated in 0 structures by 0.00 A.
Peak 186 from carmennoesy2.xpk (0.80, 7.70 ppm; 5.50 A increased from 5.33 A):
3 out of 3 assignments used, quality = 0.72:
HD13 ILE 11 + H VAL 12 OK 44 100 45 99 4.8-6.3 4.3/209=81, 3.0/198=70...(6)
HD11 ILE 11 + H VAL 12 OK 30 100 30 99 4.9-6.3 4.2/209=81, 3.0/198=70...(6)
HD12 ILE 11 + H VAL 12 OK 30 100 30 99 5.1-6.3 4.2/209=81, 3.0/198=70...(6)
Violated in 0 structures by 0.00 A.
Peak 187 from carmennoesy2.xpk (0.97, 7.70 ppm; 3.81 A increased from 3.21 A):
3 out of 6 assignments used, quality = 1.00:
HG22 VAL 12 + H VAL 12 OK 91 100 100 91 2.0-3.9 3.0/210=63, 4.7=55...(7)
HG21 VAL 12 + H VAL 12 OK 89 100 100 89 2.4-3.9 3.0/210=63, 4.9=47...(7)
HG23 VAL 12 + H VAL 12 OK 88 100 100 88 2.2-3.8 3.0/210=63, 5.1=41...(7)
HG21 ILE 6 - H VAL 12 far 0 98 0 - 7.7-8.9
HG22 ILE 6 - H VAL 12 far 0 98 0 - 8.1-9.2
HG23 ILE 6 - H VAL 12 far 0 98 0 - 9.4-10.1
Violated in 0 structures by 0.00 A.
Peak 188 from carmennoesy2.xpk (0.91, 7.70 ppm; 4.84 A increased from 3.88 A):
3 out of 6 assignments used, quality = 0.97:
HG13 VAL 12 + H VAL 12 OK 68 68 100 100 4.4-4.7 4.9=95, 3.0/210=88...(6)
HG12 VAL 12 + H VAL 12 OK 67 68 100 99 4.4-4.7 3.0/210=88, 5.1=84...(6)
HG11 VAL 12 + H VAL 12 OK 67 68 100 99 4.4-4.7 3.0/210=88, 5.3=77...(6)
HD12 ILE 6 - H VAL 12 far 0 51 0 - 8.4-12.2
HD13 ILE 6 - H VAL 12 far 0 51 0 - 8.8-12.4
HD11 ILE 6 - H VAL 12 far 0 51 0 - 8.9-12.0
Violated in 0 structures by 0.00 A.
Peak 189 from carmennoesy2.xpk (0.88, 7.70 ppm; 4.91 A increased from 3.93 A):
3 out of 6 assignments used, quality = 1.00:
HG22 ILE 11 + H VAL 12 OK 97 99 100 98 3.7-4.9 3.0/209=87, 5.3/31=57...(6)
HG23 ILE 11 + H VAL 12 OK 97 99 100 98 3.8-5.0 3.0/209=87, 5.3/31=56...(6)
HG21 ILE 11 + H VAL 12 OK 78 99 80 98 3.4-5.1 3.0/209=87, 5.2/31=58...(6)
HD12 ILE 6 - H VAL 12 far 0 42 0 - 8.4-12.2
HD13 ILE 6 - H VAL 12 far 0 42 0 - 8.8-12.4
HD11 ILE 6 - H VAL 12 far 0 42 0 - 8.9-12.0
Violated in 0 structures by 0.00 A.
Peak 190 from carmennoesy2.xpk (0.81, 7.45 ppm; 5.50 A):
2 out of 11 assignments used, quality = 0.60:
HD2 LYS 8 + HZ2 TRP 4 OK 44 56 80 99 4.7-5.8 ~267=55, ~6=53, ~7=51...(7)
HD2 LYS 8 + HE3 TRP 4 OK 29 45 70 90 2.3-6.4 3.6/197=67, 3.0/191=33...(4)
HD11 ILE 11 - HE3 TRP 4 far 5 47 10 - 4.4-12.5
HD13 ILE 11 - HE3 TRP 4 far 5 47 10 - 5.0-12.5
HD12 ILE 11 - HE3 TRP 4 far 0 47 0 - 5.9-12.5
HD13 ILE 11 - HZ2 TRP 4 far 0 58 0 - 6.6-11.6
HD11 ILE 11 - HZ2 TRP 4 far 0 58 0 - 6.6-12.0
HD12 ILE 11 - HZ2 TRP 4 far 0 58 0 - 6.8-12.5
HD12 ILE 11 - HH12 ARG 10 far 0 58 0 - 9.2-12.8
HD11 ILE 11 - HH12 ARG 10 far 0 58 0 - 9.3-13.0
HD13 ILE 11 - HH12 ARG 10 far 0 58 0 - 9.7-12.2
Violated in 0 structures by 0.00 A.
Peak 191 from carmennoesy2.xpk (0.60, 7.45 ppm; 5.50 A):
2 out of 2 assignments used, quality = 0.93:
HG2 LYS 8 + HZ2 TRP 4 OK 77 96 100 80 4.1-5.5 3.0/190=43, 3.6/225=39
HG2 LYS 8 + HE3 TRP 4 OK 69 80 90 96 2.6-5.7 3.0/197=73, ~297=54...(5)
Violated in 0 structures by 0.00 A.
Peak 192 from carmennoesy2.xpk (1.10, 7.45 ppm; 4.68 A):
0 out of 0 assignments used, quality = 0.00:
Peak 193 from carmennoesy2.xpk (0.96, 7.63 ppm; 5.50 A):
1 out of 8 assignments used, quality = 0.99:
HG21 ILE 6 + H LYS 8 OK 99 99 100 100 5.1-5.5 176/28=91, 3.0/208=68...(6)
HG22 VAL 12 - H LYS 8 poor 19 94 20 - 5.5-7.8
HG21 VAL 12 - H LYS 8 far 0 94 0 - 5.6-8.8
HG23 VAL 12 - H LYS 8 far 0 94 0 - 5.6-8.0
HG22 ILE 6 - H LYS 8 far 0 99 0 - 5.7-6.4
HG23 ILE 6 - H LYS 8 far 0 99 0 - 6.0-6.8
HD11 LEU 2 - H LYS 8 far 0 99 0 - 9.0-13.0
HD13 LEU 2 - H LYS 8 far 0 99 0 - 9.9-12.5
Violated in 1 structures by 0.00 A.
Peak 194 from carmennoesy2.xpk (1.18, 7.56 ppm; 3.98 A):
1 out of 1 assignment used, quality = 0.98:
HG12 ILE 11 + H ILE 11 OK 98 100 100 98 2.0-3.5 3.0/206=73, 4.5=68...(9)
Violated in 0 structures by 0.00 A.
Peak 195 from carmennoesy2.xpk (1.30, 7.63 ppm; 3.01 A):
1 out of 4 assignments used, quality = 0.80:
HB2 LYS 8 + H LYS 8 OK 80 93 100 86 2.2-2.5 3.9=44, 151/24=40...(5)
HG21 THR 3 - H LYS 8 far 0 80 0 - 6.7-8.8
HG22 THR 3 - H LYS 8 far 0 80 0 - 6.7-8.8
HG23 THR 3 - H LYS 8 far 0 80 0 - 6.9-8.9
Violated in 0 structures by 0.00 A.
Peak 196 from carmennoesy2.xpk (1.22, 7.45 ppm; 5.50 A):
0 out of 0 assignments used, quality = 0.00:
Peak 197 from carmennoesy2.xpk (1.31, 7.45 ppm; 5.32 A):
1 out of 8 assignments used, quality = 0.73:
HB2 LYS 8 + HE3 TRP 4 OK 73 76 100 95 3.3-4.7 297/2.5=83, 3.0/191=31...(5)
HG21 THR 3 - HE3 TRP 4 far 8 75 10 - 5.4-8.8
HG23 THR 3 - HE3 TRP 4 far 4 75 5 - 5.4-8.9
HB2 LYS 8 - HZ2 TRP 4 far 0 98 0 - 5.7-7.7
HG22 THR 3 - HE3 TRP 4 far 0 75 0 - 6.7-8.8
HG23 THR 3 - HZ2 TRP 4 far 0 97 0 - 7.0-10.9
HG21 THR 3 - HZ2 TRP 4 far 0 97 0 - 7.0-10.7
HG22 THR 3 - HZ2 TRP 4 far 0 97 0 - 8.2-10.8
Violated in 0 structures by 0.00 A.
Peak 198 from carmennoesy2.xpk (1.18, 7.70 ppm; 5.50 A):
1 out of 1 assignment used, quality = 0.97:
HG12 ILE 11 + H VAL 12 OK 97 97 100 100 4.1-5.1 3.0/209=95, 194/31=87...(8)
Violated in 0 structures by 0.00 A.
Peak 199 from carmennoesy2.xpk (1.59, 7.70 ppm; 5.00 A):
1 out of 1 assignment used, quality = 0.51:
HD2 LYS 13 + H VAL 12 OK 51 69 100 74 4.0-5.0 211/27=47, 6.1/43=46
Violated in 0 structures by 0.00 A.
Peak 200 from carmennoesy2.xpk (1.59, 7.56 ppm; 3.64 A):
0 out of 1 assignment used, quality = 0.00:
HD2 LYS 13 - H ILE 11 far 0 75 0 - 5.5-6.4
Violated in 20 structures by 2.20 A.
Peak 201 from carmennoesy2.xpk (1.69, 7.56 ppm; 5.19 A):
1 out of 1 assignment used, quality = 0.81:
HG2 ARG 10 + H ILE 11 OK 81 100 100 81 4.0-5.1 142/25=79
Violated in 0 structures by 0.00 A.
Peak 202 from carmennoesy2.xpk (1.22, 7.63 ppm; 4.26 A):
0 out of 0 assignments used, quality = 0.00:
Peak 203 from carmennoesy2.xpk (1.27, 7.43 ppm; 5.50 A):
0 out of 0 assignments used, quality = 0.00:
Peak 204 from carmennoesy2.xpk (1.31, 7.47 ppm; 4.79 A):
1 out of 8 assignments used, quality = 0.62:
HB2 LYS 8 + HE3 TRP 4 OK 62 77 100 81 3.3-4.7 297/2.5=71, 3.0/191=11...(5)
HG23 THR 3 - HE3 TRP 4 far 0 82 0 - 5.4-8.9
HG21 THR 3 - HE3 TRP 4 far 0 82 0 - 5.4-8.8
HB2 LYS 8 - HZ2 TRP 4 far 0 46 0 - 5.7-7.7
HG22 THR 3 - HE3 TRP 4 far 0 82 0 - 6.7-8.8
HG23 THR 3 - HZ2 TRP 4 far 0 49 0 - 7.0-10.9
HG21 THR 3 - HZ2 TRP 4 far 0 49 0 - 7.0-10.7
HG22 THR 3 - HZ2 TRP 4 far 0 49 0 - 8.2-10.8
Violated in 0 structures by 0.00 A.
Peak 205 from carmennoesy2.xpk (1.57, 7.43 ppm; 5.10 A):
0 out of 0 assignments used, quality = 0.00:
Peak 206 from carmennoesy2.xpk (1.93, 7.56 ppm; 3.16 A):
1 out of 3 assignments used, quality = 0.89:
HB ILE 11 + H ILE 11 OK 89 100 100 89 2.5-2.6 3.9=55, 209/31=37...(9)
HB2 LYS 13 - H ILE 11 far 0 44 0 - 4.8-5.6
HB ILE 6 - H ILE 11 far 0 100 0 - 7.5-8.0
Violated in 0 structures by 0.00 A.
Peak 207 from carmennoesy2.xpk (2.04, 7.56 ppm; 5.50 A):
1 out of 1 assignment used, quality = 0.97:
HB VAL 12 + H ILE 11 OK 97 97 100 100 4.8-5.2 210/31=93, 159/42=73...(6)
Violated in 0 structures by 0.00 A.
Peak 208 from carmennoesy2.xpk (1.93, 7.63 ppm; 5.34 A increased from 4.75 A):
1 out of 3 assignments used, quality = 1.00:
HB ILE 6 + H LYS 8 OK 100 100 100 100 4.9-5.1 140/28=95, 3.0/114=79...(4)
HB ILE 11 - H LYS 8 lone 6 100 50 11 5.3-5.7
HB2 LYS 13 - H LYS 8 far 0 41 0 - 8.4-8.9
Violated in 0 structures by 0.00 A.
Peak 209 from carmennoesy2.xpk (1.94, 7.70 ppm; 3.65 A):
1 out of 3 assignments used, quality = 0.91:
HB ILE 11 + H VAL 12 OK 91 98 100 93 2.3-2.8 206/31=57, 4.4=57...(9)
HB2 LYS 13 - H VAL 12 far 0 57 0 - 4.3-4.6
HB ILE 6 - H VAL 12 far 0 98 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 210 from carmennoesy2.xpk (2.04, 7.70 ppm; 3.43 A):
1 out of 1 assignment used, quality = 0.96:
HB VAL 12 + H VAL 12 OK 96 100 100 96 2.5-2.6 3.9=69, 159/43=41...(10)
Violated in 0 structures by 0.00 A.
Peak 211 from carmennoesy2.xpk (1.59, 8.03 ppm; 5.45 A):
1 out of 1 assignment used, quality = 0.56:
HD2 LYS 13 + H ARG 10 OK 56 74 100 77 4.6-5.4 199/27=61, 271/59=31
Violated in 1 structures by 0.00 A.
Peak 212 from carmennoesy2.xpk (2.63, 8.03 ppm; 5.50 A increased from 5.42 A):
0 out of 2 assignments used, quality = 0.00:
HB3 ASN 7 - H PHE 5 lone 3 67 35 12 5.1-6.2
HB3 ASN 7 - H ARG 10 far 0 96 0 - 5.8-6.4
Violated in 2 structures by 0.00 A.
Peak 213 from carmennoesy2.xpk (3.23, 7.90 ppm; 4.71 A):
1 out of 1 assignment used, quality = 0.88:
HB3 PHE 5 + H TRP 4 OK 88 100 100 88 4.3-4.7 122/21=84, 4.2/221=18
Violated in 0 structures by 0.00 A.
Peak 214 from carmennoesy2.xpk (3.15, 7.56 ppm; 5.38 A):
1 out of 1 assignment used, quality = 0.52:
HB3 PHE 9 + H ILE 11 OK 52 56 95 98 4.9-5.5 4.4/25=80, 3.0/106=75
Violated in 3 structures by 0.01 A.
Peak 215 from carmennoesy2.xpk (7.05, 7.90 ppm; 4.41 A):
0 out of 2 assignments used, quality = 0.00:
HH2 TRP 4 - H TRP 4 far 0 96 0 - 8.3-9.0
HE1 PHE 9 - H TRP 4 far 0 82 0 - 8.8-9.5
Violated in 20 structures by 3.63 A.
Peak 216 from carmennoesy2.xpk (7.46, 7.98 ppm; 4.73 A):
0 out of 3 assignments used, quality = 0.00:
HE3 TRP 4 - H ASN 7 poor 20 99 20 - 3.8-6.8
HZ2 TRP 4 - H ASN 7 far 0 80 0 - 8.4-9.3
HH12 ARG 10 - H ASN 7 far 0 84 0 - 9.2-10.4
Violated in 16 structures by 1.23 A.
Peak 217 from carmennoesy2.xpk (7.28, 7.97 ppm; 4.73 A):
0 out of 3 assignments used, quality = 0.00:
HD1 TRP 4 - H ASN 7 far 0 71 0 - 6.0-7.6
HD2 PHE 5 - H ASN 7 far 0 85 0 - 6.2-7.1
HD1 PHE 5 - H ASN 7 far 0 88 0 - 6.4-7.0
Violated in 20 structures by 0.80 A.
Peak 218 from carmennoesy2.xpk (8.03, 7.70 ppm; 5.22 A):
1 out of 1 assignment used, quality = 0.99:
H ARG 10 + H VAL 12 OK 99 99 100 100 3.9-4.3 27=99, 25/31=90...(4)
Violated in 0 structures by 0.00 A.
Peak 219 from carmennoesy2.xpk (8.03, 7.64 ppm; 4.56 A):
1 out of 2 assignments used, quality = 0.99:
H ARG 10 + H LYS 8 OK 99 99 100 100 3.8-4.2 26=100, 23/24=83...(6)
H PHE 5 - H LYS 8 far 0 75 0 - 4.7-4.9
Violated in 0 structures by 0.00 A.
Peak 220 from carmennoesy2.xpk (8.37, 7.63 ppm; 4.97 A):
1 out of 1 assignment used, quality = 0.99:
H ILE 6 + H LYS 8 OK 99 99 100 100 4.1-4.3 18/28=92, 3.6/107=76...(8)
Violated in 0 structures by 0.00 A.
Peak 221 from carmennoesy2.xpk (8.39, 7.90 ppm; 4.83 A):
2 out of 2 assignments used, quality = 0.81:
H LEU 2 + H TRP 4 OK 70 71 100 99 3.7-4.1 12/20=76, 3.6/88=60...(8)
H ILE 6 + H TRP 4 OK 38 47 85 94 4.6-5.0 4.6/21=68, 4.2/213=54...(5)
Violated in 0 structures by 0.00 A.
Peak 222 from carmennoesy2.xpk (8.19, 7.98 ppm; 4.56 A):
1 out of 1 assignment used, quality = 1.00:
H PHE 9 + H ASN 7 OK 100 100 100 100 4.0-4.2 15=99, 24/28=84...(7)
Violated in 0 structures by 0.00 A.
Peak 223 from carmennoesy2.xpk (8.19, 7.56 ppm; 5.42 A):
1 out of 1 assignment used, quality = 0.96:
H PHE 9 + H ILE 11 OK 96 96 100 100 4.1-4.5 23/25=95, 3.0/106=77...(9)
Violated in 0 structures by 0.00 A.
Peak 224 from carmennoesy2.xpk (7.83, 7.56 ppm; 5.50 A):
1 out of 1 assignment used, quality = 1.00:
H LYS 13 + H ILE 11 OK 100 100 100 100 4.0-4.6 42=100, 43/31=94...(6)
Violated in 0 structures by 0.00 A.
Peak 225 from carmennoesy2.xpk (2.45, 7.45 ppm; 5.50 A):
2 out of 2 assignments used, quality = 0.95:
HE2 LYS 8 + HZ2 TRP 4 OK 88 88 100 100 2.9-4.6 6/2.8=89, 266/2.5=81...(8)
HE2 LYS 8 + HE3 TRP 4 OK 56 67 85 99 3.7-5.7 266/4.3=62, 240/5.1=61...(7)
Violated in 0 structures by 0.00 A.
Peak 226 from carmennoesy2.xpk (2.66, 7.45 ppm; 5.50 A):
2 out of 2 assignments used, quality = 0.93:
HE3 LYS 8 + HZ2 TRP 4 OK 81 81 100 100 2.3-3.9 267/2.5=89, 7/2.8=83...(8)
HE3 LYS 8 + HE3 TRP 4 OK 62 66 95 99 3.2-5.6 267/4.3=68, 4.8/197=55...(7)
Violated in 0 structures by 0.00 A.
Peak 227 from carmennoesy2.xpk (2.63, 7.46 ppm; 4.79 A):
0 out of 2 assignments used, quality = 0.00:
HB3 ASN 7 - HE3 TRP 4 poor 19 96 20 - 2.3-7.4
HB3 ASN 7 - HZ2 TRP 4 far 0 73 0 - 5.6-8.6
Violated in 16 structures by 1.07 A.
Peak 228 from carmennoesy2.xpk (2.81, 7.46 ppm; 4.43 A):
0 out of 4 assignments used, quality = 0.00:
HB2 ASN 7 - HE3 TRP 4 poor 20 100 20 - 2.5-7.0
HB2 PHE 9 - HH12 ARG 10 far 0 42 0 - 6.1-7.2
HB2 ASN 7 - HZ2 TRP 4 far 0 81 0 - 6.4-8.4
HB2 PHE 9 - HE3 TRP 4 far 0 49 0 - 6.8-8.4
Violated in 16 structures by 0.87 A.
Peak 229 from carmennoesy2.xpk (2.94, 7.42 ppm; 4.81 A):
0 out of 0 assignments used, quality = 0.00:
Peak 230 from carmennoesy2.xpk (4.57, 7.42 ppm; 2.90 A):
0 out of 0 assignments used, quality = 0.00:
Peak 231 from carmennoesy2.xpk (3.44, 7.27 ppm; 4.02 A increased from 3.39 A):
1 out of 3 assignments used, quality = 0.99:
HB2 TRP 4 + HD1 TRP 4 OK 99 99 100 100 3.4-3.9 3.9=100
HB2 TRP 4 - HD2 PHE 5 poor 11 42 25 - 3.2-5.5
HB2 TRP 4 - HD1 PHE 5 far 0 46 0 - 5.9-6.9
Violated in 0 structures by 0.00 A.
Peak 232 from carmennoesy2.xpk (2.45, 7.27 ppm; 4.59 A increased from 3.87 A):
1 out of 1 assignment used, quality = 0.87:
HE2 LYS 8 + HD1 TRP 4 OK 87 92 100 95 3.8-4.4 6/2.6=74, ~7=48...(6)
Violated in 0 structures by 0.00 A.
Peak 233 from carmennoesy2.xpk (2.67, 7.26 ppm; 3.77 A):
0 out of 1 assignment used, quality = 0.00:
HE3 LYS 8 - HD1 TRP 4 far 0 79 0 - 5.2-5.5
Violated in 20 structures by 1.64 A.
Peak 234 from carmennoesy2.xpk (1.22, 7.28 ppm; 4.50 A):
0 out of 0 assignments used, quality = 0.00:
Peak 235 from carmennoesy2.xpk (1.30, 7.28 ppm; 4.28 A):
0 out of 12 assignments used, quality = 0.00:
HG23 THR 3 - HD1 TRP 4 poor 18 61 30 - 3.9-6.0
HG22 THR 3 - HD1 TRP 4 poor 12 61 20 - 3.9-5.8
HG21 THR 3 - HD1 TRP 4 lone 4 61 35 18 3.8-5.8 155/36=13
HB2 LYS 8 - HD1 PHE 5 far 0 85 0 - 4.8-6.7
HB2 LYS 8 - HD1 TRP 4 far 0 69 0 - 6.0-7.4
HB2 LYS 8 - HD2 PHE 5 far 0 82 0 - 6.2-7.8
HG21 THR 3 - HD2 PHE 5 far 0 72 0 - 6.3-8.3
HG22 THR 3 - HD2 PHE 5 far 0 72 0 - 6.3-8.7
HG23 THR 3 - HD2 PHE 5 far 0 72 0 - 6.5-8.8
HG21 THR 3 - HD1 PHE 5 far 0 75 0 - 9.4-11.4
HG23 THR 3 - HD1 PHE 5 far 0 75 0 - 9.4-11.3
HG22 THR 3 - HD1 PHE 5 far 0 75 0 - 9.5-11.3
Violated in 0 structures by 0.00 A.
Peak 236 from carmennoesy2.xpk (0.97, 7.29 ppm; 5.49 A):
3 out of 19 assignments used, quality = 0.88:
HD13 LEU 2 + HD2 PHE 5 OK 60 99 85 71 3.5-6.6 5.4/251=36, 4.2/237=20...(4)
HD11 LEU 2 + HD2 PHE 5 OK 54 99 75 73 3.1-6.8 4.8/251=41, 4.3/237=20...(4)
HD12 LEU 2 + HD2 PHE 5 OK 36 99 50 72 4.5-6.6 5.0/251=39, 4.2/237=20...(4)
HD11 LEU 2 - HD1 PHE 5 far 0 98 0 - 5.8-10.9
HD13 LEU 2 - HD1 PHE 5 far 0 98 0 - 6.9-10.4
HG23 VAL 12 - HD1 PHE 5 far 0 99 0 - 7.0-10.4
HG21 VAL 12 - HD1 PHE 5 far 0 99 0 - 7.2-9.8
HG22 VAL 12 - HD1 PHE 5 far 0 99 0 - 7.2-10.2
HD12 LEU 2 - HD1 PHE 5 far 0 98 0 - 7.3-10.5
HG22 ILE 6 - HD1 PHE 5 far 0 98 0 - 7.5-7.9
HG21 ILE 6 - HD1 PHE 5 far 0 98 0 - 7.9-8.6
HG23 ILE 6 - HD1 PHE 5 far 0 98 0 - 8.4-8.9
HG22 ILE 6 - HD2 PHE 5 far 0 99 0 - 9.0-9.3
HG21 ILE 6 - HD2 PHE 5 far 0 99 0 - 9.1-9.4
HG23 ILE 6 - HD2 PHE 5 far 0 99 0 - 9.2-9.5
HG21 ILE 6 - HD1 TRP 4 far 0 38 0 - 9.6-11.4
HD13 LEU 2 - HD1 TRP 4 far 0 38 0 - 9.7-11.4
HD12 LEU 2 - HD1 TRP 4 far 0 38 0 - 9.7-12.2
HD11 LEU 2 - HD1 TRP 4 far 0 38 0 - 9.8-11.7
Violated in 0 structures by 0.00 A.
Peak 237 from carmennoesy2.xpk (1.02, 7.29 ppm; 5.50 A):
3 out of 9 assignments used, quality = 0.73:
HD23 LEU 2 + HD2 PHE 5 OK 37 100 50 73 3.4-7.1 4.7/251=42, 4.2/236=23...(4)
HD21 LEU 2 + HD2 PHE 5 OK 36 100 50 73 4.0-6.7 4.9/251=40, 4.2/236=23...(4)
HD22 LEU 2 + HD2 PHE 5 OK 32 100 45 72 3.0-6.7 5.3/251=38, 4.2/236=23...(4)
HD21 LEU 2 - HD1 PHE 5 far 5 100 5 - 5.6-10.7
HD23 LEU 2 - HD1 PHE 5 far 0 100 0 - 5.8-10.9
HD22 LEU 2 - HD1 PHE 5 far 0 100 0 - 6.4-10.0
HD22 LEU 2 - HD1 TRP 4 far 0 41 0 - 9.5-12.1
HD23 LEU 2 - HD1 TRP 4 far 0 41 0 - 9.7-12.4
HD21 LEU 2 - HD1 TRP 4 far 0 41 0 - 9.8-12.6
Violated in 0 structures by 0.00 A.
Peak 238 from carmennoesy2.xpk (1.23, 7.27 ppm; 3.87 A):
0 out of 0 assignments used, quality = 0.00:
Peak 239 from carmennoesy2.xpk (2.67, 7.28 ppm; 5.50 A increased from 4.55 A):
1 out of 3 assignments used, quality = 0.51:
HE3 LYS 8 + HD1 TRP 4 OK 51 51 100 100 5.2-5.5 1.8/240=98, 7/2.6=87...(6)
HE3 LYS 8 - HD2 PHE 5 far 0 83 0 - 7.9-10.9
HE3 LYS 8 - HD1 PHE 5 far 0 85 0 - 7.9-10.1
Violated in 3 structures by 0.00 A.
Peak 240 from carmennoesy2.xpk (2.45, 7.28 ppm; 4.41 A):
1 out of 3 assignments used, quality = 0.55:
HE2 LYS 8 + HD1 TRP 4 OK 55 57 100 96 3.8-4.4 6/2.6=69, 1.8/239=51...(6)
HE2 LYS 8 - HD2 PHE 5 far 0 88 0 - 7.7-10.6
HE2 LYS 8 - HD1 PHE 5 far 0 90 0 - 8.0-10.4
Violated in 0 structures by 0.00 A.
Peak 241 from carmennoesy2.xpk (3.31, 7.27 ppm; 2.98 A):
1 out of 4 assignments used, quality = 0.68:
HB3 TRP 4 + HD1 TRP 4 OK 68 99 100 68 2.6-2.9 3.9=45, 120/36=27, 5/2.6=21
HB3 TRP 4 - HD2 PHE 5 far 0 42 0 - 4.6-6.3
HB3 TRP 4 - HD1 PHE 5 far 0 46 0 - 7.3-8.4
HB2 PHE 5 - HD1 TRP 4 far 0 38 0 - 8.9-9.2
Violated in 0 structures by 0.00 A.
Peak 242 from carmennoesy2.xpk (3.28, 7.29 ppm; 4.38 A):
2 out of 3 assignments used, quality = 1.00:
HB2 PHE 5 + HD1 PHE 5 OK 99 99 100 100 2.3-2.8 3.7=100
HB2 PHE 5 + HD2 PHE 5 OK 98 98 100 100 3.4-3.7 3.7=100
HB2 PHE 5 - HD1 TRP 4 far 0 44 0 - 8.9-9.2
Violated in 0 structures by 0.00 A.
Peak 243 from carmennoesy2.xpk (3.23, 7.29 ppm; 4.46 A):
2 out of 3 assignments used, quality = 1.00:
HB3 PHE 5 + HD2 PHE 5 OK 100 100 100 100 2.3-2.6 3.7=100
HB3 PHE 5 + HD1 PHE 5 OK 100 100 100 100 3.5-3.7 3.7=100
HB3 PHE 5 - HD1 TRP 4 far 0 42 0 - 7.8-8.0
Violated in 0 structures by 0.00 A.
Peak 244 from carmennoesy2.xpk (3.62, 7.29 ppm; 5.50 A):
1 out of 3 assignments used, quality = 0.43:
HA ILE 6 + HD1 PHE 5 OK 43 100 100 43 5.3-5.5 3.0/60=35
HA ILE 6 - HD2 PHE 5 far 0 100 0 - 7.0-7.2
HA ILE 6 - HD1 TRP 4 far 0 40 0 - 9.3-10.5
Violated in 3 structures by 0.00 A.
Peak 245 from carmennoesy2.xpk (3.89, 7.29 ppm; 4.35 A):
2 out of 6 assignments used, quality = 1.00:
HA PHE 5 + HD2 PHE 5 OK 100 100 100 100 3.2-4.2 4.2=100
HA PHE 5 + HD1 PHE 5 OK 99 99 100 100 2.3-3.6 4.4=99, 283/47=49...(4)
HA2 GLY 1 - HD2 PHE 5 far 6 40 15 - 4.2-5.9
HA PHE 5 - HD1 TRP 4 far 0 40 0 - 6.9-7.3
HA2 GLY 1 - HD1 PHE 5 far 0 40 0 - 7.5-10.1
HA ARG 10 - HD1 PHE 5 far 0 65 0 - 9.6-10.5
Violated in 0 structures by 0.00 A.
Peak 246 from carmennoesy2.xpk (3.88, 7.17 ppm; 4.32 A):
0 out of 0 assignments used, quality = 0.00:
Peak 247 from carmennoesy2.xpk (3.89, 7.23 ppm; 4.81 A):
0 out of 0 assignments used, quality = 0.00:
Peak 248 from carmennoesy2.xpk (4.16, 7.27 ppm; 3.22 A):
0 out of 0 assignments used, quality = 0.00:
Peak 249 from carmennoesy2.xpk (3.89, 7.27 ppm; 4.33 A):
2 out of 7 assignments used, quality = 0.82:
HA PHE 5 + HD1 PHE 5 OK 59 59 100 99 2.3-3.6 4.4=97, 283/47=45...(4)
HA PHE 5 + HD2 PHE 5 OK 55 55 100 100 3.2-4.2 4.2=100
HA2 GLY 1 - HD2 PHE 5 far 2 25 10 - 4.2-5.9
HA2 GLY 1 - HD1 TRP 4 far 0 43 0 - 4.8-8.1
HA PHE 5 - HD1 TRP 4 far 0 96 0 - 6.9-7.3
HA2 GLY 1 - HD1 PHE 5 far 0 27 0 - 7.5-10.1
HA ARG 10 - HD1 PHE 5 far 0 37 0 - 9.6-10.5
Violated in 0 structures by 0.00 A.
Peak 250 from carmennoesy2.xpk (4.04, 7.18 ppm; 3.98 A):
0 out of 0 assignments used, quality = 0.00:
Peak 251 from carmennoesy2.xpk (4.35, 7.29 ppm; 4.83 A):
2 out of 8 assignments used, quality = 0.77:
HA LEU 2 + HD2 PHE 5 OK 67 99 100 67 2.2-3.5 4.8/236=15, 4.7/237=14...(8)
HA TRP 4 + HD1 TRP 4 OK 31 31 100 100 2.7-4.4 4.5=100
HA TRP 4 - HD2 PHE 5 far 0 70 0 - 5.5-7.0
HA LEU 2 - HD1 PHE 5 far 0 100 0 - 5.9-6.7
HA TRP 4 - HD1 PHE 5 far 0 70 0 - 7.1-8.2
HA LEU 2 - HD1 TRP 4 far 0 45 0 - 7.8-8.4
HA ASN 7 - HD1 PHE 5 far 0 41 0 - 8.7-9.3
HA ASN 7 - HD2 PHE 5 far 0 40 0 - 8.9-9.8
Violated in 0 structures by 0.00 A.
Peak 252 from carmennoesy2.xpk (4.57, 7.26 ppm; 2.77 A):
0 out of 0 assignments used, quality = 0.00:
Peak 253 from carmennoesy2.xpk (6.63, 7.03 ppm; 3.78 A):
0 out of 0 assignments used, quality = 0.00:
Peak 254 from carmennoesy2.xpk (4.57, 7.06 ppm; 3.80 A):
0 out of 0 assignments used, quality = 0.00:
Peak 255 from carmennoesy2.xpk (3.89, 7.22 ppm; 4.70 A):
0 out of 0 assignments used, quality = 0.00:
Peak 256 from carmennoesy2.xpk (3.45, 7.29 ppm; 5.50 A):
1 out of 2 assignments used, quality = 0.85:
HB2 TRP 4 + HD2 PHE 5 OK 85 98 100 86 3.2-5.5 118/37=84
HB2 TRP 4 - HD1 PHE 5 far 0 97 0 - 5.9-6.9
Violated in 0 structures by 0.00 A.
Peak 257 from carmennoesy2.xpk (3.14, 7.18 ppm; 4.01 A):
0 out of 0 assignments used, quality = 0.00:
Peak 258 from carmennoesy2.xpk (3.62, 7.17 ppm; 4.72 A):
0 out of 0 assignments used, quality = 0.00:
Peak 259 from carmennoesy2.xpk (3.23, 7.23 ppm; 4.81 A):
0 out of 0 assignments used, quality = 0.00:
Peak 260 from carmennoesy2.xpk (3.22, 7.22 ppm; 4.84 A):
0 out of 0 assignments used, quality = 0.00:
Peak 261 from carmennoesy2.xpk (3.28, 7.23 ppm; 5.23 A):
0 out of 0 assignments used, quality = 0.00:
Peak 262 from carmennoesy2.xpk (3.28, 7.22 ppm; 5.01 A):
0 out of 0 assignments used, quality = 0.00:
Peak 263 from carmennoesy2.xpk (2.93, 7.18 ppm; 4.66 A):
0 out of 0 assignments used, quality = 0.00:
Peak 264 from carmennoesy2.xpk (2.80, 7.04 ppm; 3.51 A):
1 out of 6 assignments used, quality = 0.74:
HB2 PHE 9 + HE ARG 10 OK 74 83 100 90 2.8-3.5 1.8/290=74, 132/59=38, 133/52=34
HB2 PHE 9 - HE1 PHE 9 far 0 100 0 - 4.6-4.8
HB2 ASN 7 - HH2 TRP 4 far 0 48 0 - 5.6-9.4
HB2 ASN 7 - HE ARG 10 far 0 43 0 - 7.5-8.3
HB2 ASN 7 - HE1 PHE 9 far 0 52 0 - 8.9-9.7
HB2 PHE 9 - HH2 TRP 4 far 0 93 0 - 10.0-10.8
Violated in 0 structures by 0.00 A.
Peak 265 from carmennoesy2.xpk (2.80, 7.18 ppm; 4.04 A):
0 out of 0 assignments used, quality = 0.00:
Peak 266 from carmennoesy2.xpk (2.45, 7.04 ppm; 5.18 A increased from 4.60 A):
1 out of 2 assignments used, quality = 0.80:
HE2 LYS 8 + HH2 TRP 4 OK 80 80 100 99 4.4-4.9 1.8/267=91, 6/5.0=57...(7)
HE2 LYS 8 - HE1 PHE 9 far 0 80 0 - 9.4-11.6
Violated in 0 structures by 0.00 A.
Peak 267 from carmennoesy2.xpk (2.67, 7.04 ppm; 4.67 A):
1 out of 2 assignments used, quality = 0.78:
HE3 LYS 8 + HH2 TRP 4 OK 78 82 100 96 3.1-3.7 1.8/266=66, 7/5.0=43...(7)
HE3 LYS 8 - HE1 PHE 9 far 0 79 0 - 9.1-11.3
Violated in 0 structures by 0.00 A.
Peak 268 from carmennoesy2.xpk (1.95, 7.03 ppm; 4.40 A increased from 3.71 A):
1 out of 7 assignments used, quality = 0.60:
HB2 LYS 13 + HE ARG 10 OK 60 94 100 64 3.9-4.4 4.0/29=38, 3.7/271=37
HB ILE 6 - HE ARG 10 far 0 66 0 - 5.5-6.4
HB ILE 11 - HH2 TRP 4 far 0 39 0 - 6.7-9.5
HB ILE 11 - HE ARG 10 far 0 66 0 - 7.0-7.4
HB ILE 6 - HE1 PHE 9 far 0 52 0 - 7.3-8.1
HB2 LYS 13 - HE1 PHE 9 far 0 75 0 - 8.8-10.0
HB ILE 11 - HE1 PHE 9 far 0 52 0 - 9.4-10.7
Violated in 1 structures by 0.00 A.
Peak 269 from carmennoesy2.xpk (1.90, 7.03 ppm; 4.12 A increased from 3.88 A):
1 out of 3 assignments used, quality = 0.55:
HB2 ARG 10 + HE ARG 10 OK 55 57 100 96 3.3-4.0 3.0/284=67, 139/59=60...(4)
HB2 ARG 10 - HH2 TRP 4 far 0 35 0 - 8.9-12.5
HB2 ARG 10 - HE1 PHE 9 far 0 46 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 270 from carmennoesy2.xpk (1.69, 7.03 ppm; 3.61 A):
1 out of 2 assignments used, quality = 1.00:
HG2 ARG 10 + HE ARG 10 OK 100 100 100 100 2.2-3.3 3.5=100
HG2 ARG 10 - HE1 PHE 9 far 0 82 0 - 8.3-10.7
Violated in 0 structures by 0.00 A.
Peak 271 from carmennoesy2.xpk (1.58, 7.04 ppm; 5.07 A increased from 4.51 A):
1 out of 2 assignments used, quality = 0.62:
HD2 LYS 13 + HE ARG 10 OK 62 72 100 86 3.7-5.1 3.7/268=56, 160/29=53, 211/59=25
HD2 LYS 13 - HE1 PHE 9 far 0 92 0 - 7.0-8.3
Violated in 2 structures by 0.00 A.
Peak 272 from carmennoesy2.xpk (1.58, 7.00 ppm; 4.70 A):
0 out of 0 assignments used, quality = 0.00:
Peak 273 from carmennoesy2.xpk (0.97, 7.04 ppm; 3.86 A):
1 out of 18 assignments used, quality = 0.50:
HG22 ILE 6 + HE ARG 10 OK 50 93 100 54 3.1-3.9 4.2/282=36, 174/59=18, 171/52=8
HG21 ILE 6 - HE ARG 10 far 9 93 10 - 2.9-4.7
HG23 ILE 6 - HE ARG 10 far 0 93 0 - 4.5-5.5
HG22 VAL 12 - HE ARG 10 far 0 91 0 - 5.3-8.7
HG23 VAL 12 - HE ARG 10 far 0 91 0 - 5.8-8.7
HG21 VAL 12 - HE1 PHE 9 far 0 95 0 - 6.2-10.1
HG21 VAL 12 - HE ARG 10 far 0 91 0 - 6.3-8.7
HD11 LEU 2 - HE1 PHE 9 far 0 97 0 - 6.6-12.4
HG23 VAL 12 - HE1 PHE 9 far 0 95 0 - 6.6-9.6
HG22 VAL 12 - HE1 PHE 9 far 0 95 0 - 6.7-9.5
HG22 ILE 6 - HE1 PHE 9 far 0 97 0 - 6.8-7.9
HG23 VAL 12 - HH2 TRP 4 far 0 82 0 - 7.2-11.3
HG21 VAL 12 - HH2 TRP 4 far 0 82 0 - 7.4-10.4
HG22 VAL 12 - HH2 TRP 4 far 0 82 0 - 7.5-10.2
HG21 ILE 6 - HE1 PHE 9 far 0 97 0 - 7.6-8.8
HD13 LEU 2 - HE1 PHE 9 far 0 97 0 - 7.9-11.4
HG23 ILE 6 - HE1 PHE 9 far 0 97 0 - 8.0-9.2
HD12 LEU 2 - HE1 PHE 9 far 0 97 0 - 8.2-12.2
Violated in 1 structures by 0.00 A.
Peak 274 from carmennoesy2.xpk (1.27, 7.17 ppm; 3.85 A):
0 out of 0 assignments used, quality = 0.00:
Peak 275 from carmennoesy2.xpk (0.90, 7.03 ppm; 4.70 A):
0 out of 15 assignments used, quality = 0.00:
HD12 ILE 6 - HE ARG 10 far 13 83 15 - 3.8-7.4
HD11 ILE 6 - HE ARG 10 far 13 83 15 - 4.5-7.2
HD12 ILE 6 - HE1 PHE 9 far 8 85 10 - 4.1-8.7
HD13 ILE 6 - HE ARG 10 far 8 83 10 - 4.0-7.2
HD11 ILE 6 - HE1 PHE 9 far 4 85 5 - 4.2-8.9
HD13 ILE 6 - HE1 PHE 9 far 4 85 5 - 4.3-9.3
HG13 VAL 12 - HE1 PHE 9 far 0 94 0 - 7.7-10.7
HG11 VAL 12 - HE1 PHE 9 far 0 94 0 - 7.8-11.0
HG11 VAL 12 - HE ARG 10 far 0 92 0 - 7.8-9.2
HG12 VAL 12 - HE ARG 10 far 0 92 0 - 7.8-9.4
HG13 VAL 12 - HE ARG 10 far 0 92 0 - 7.9-9.3
HG12 VAL 12 - HE1 PHE 9 far 0 94 0 - 8.1-11.0
HG13 VAL 12 - HH2 TRP 4 far 0 79 0 - 9.4-13.7
HG12 VAL 12 - HH2 TRP 4 far 0 79 0 - 9.5-13.2
HG11 VAL 12 - HH2 TRP 4 far 0 79 0 - 9.6-13.8
Violated in 11 structures by 0.19 A.
Peak 276 from carmennoesy2.xpk (1.30, 7.04 ppm; 4.04 A):
0 out of 6 assignments used, quality = 0.00:
HB2 LYS 8 - HH2 TRP 4 far 0 85 0 - 5.3-6.6
HB2 LYS 8 - HE1 PHE 9 far 0 85 0 - 5.7-7.0
HB2 LYS 8 - HE ARG 10 far 0 61 0 - 7.0-7.7
HG21 THR 3 - HH2 TRP 4 far 0 70 0 - 7.8-11.9
HG23 THR 3 - HH2 TRP 4 far 0 70 0 - 7.8-12.0
HG22 THR 3 - HH2 TRP 4 far 0 70 0 - 9.1-11.9
Violated in 20 structures by 1.13 A.
Peak 277 from carmennoesy2.xpk (1.22, 7.04 ppm; 4.28 A):
0 out of 0 assignments used, quality = 0.00:
Peak 278 from carmennoesy2.xpk (3.44, 7.05 ppm; 4.29 A):
0 out of 2 assignments used, quality = 0.00:
HB2 TRP 4 - HH2 TRP 4 far 0 89 0 - 6.2-6.7
HB2 TRP 4 - HE1 PHE 9 far 0 71 0 - 8.1-8.3
Violated in 20 structures by 1.86 A.
Peak 279 from carmennoesy2.xpk (3.29, 7.05 ppm; 4.24 A):
1 out of 4 assignments used, quality = 0.58:
HB2 PHE 5 + HE1 PHE 9 OK 58 63 100 92 3.2-3.9 3.7/47=65, 3.0/283=55
HB3 TRP 4 - HH2 TRP 4 far 0 50 0 - 7.1-7.3
HB3 TRP 4 - HE1 PHE 9 far 0 39 0 - 9.2-9.9
HB2 PHE 5 - HH2 TRP 4 far 0 79 0 - 9.4-11.3
Violated in 0 structures by 0.00 A.
Peak 280 from carmennoesy2.xpk (3.23, 7.05 ppm; 5.34 A increased from 4.75 A):
1 out of 3 assignments used, quality = 0.75:
HB3 PHE 5 + HE1 PHE 9 OK 75 75 100 100 4.8-5.3 1.8/279=98, 3.7/47=88
HB3 PHE 5 - HE ARG 10 far 0 38 0 - 8.2-9.0
HB3 PHE 5 - HH2 TRP 4 far 0 92 0 - 9.3-10.8
Violated in 0 structures by 0.00 A.
Peak 281 from carmennoesy2.xpk (3.17, 7.03 ppm; 3.24 A):
0 out of 0 assignments used, quality = 0.00:
Peak 282 from carmennoesy2.xpk (3.62, 7.04 ppm; 4.50 A):
1 out of 2 assignments used, quality = 0.79:
HA ILE 6 + HE ARG 10 OK 79 86 100 91 3.4-4.3 4.2/273=58, 116/40=56, 117/52=51
HA ILE 6 - HE1 PHE 9 far 0 100 0 - 5.0-5.7
Violated in 0 structures by 0.00 A.
Peak 283 from carmennoesy2.xpk (3.89, 7.05 ppm; 4.65 A increased from 3.72 A):
1 out of 5 assignments used, quality = 0.66:
HA PHE 5 + HE1 PHE 9 OK 66 68 100 97 4.4-4.4 3.0/279=72, 4.4/47=64...(4)
HA PHE 5 - HH2 TRP 4 far 0 87 0 - 6.8-9.1
HA ARG 10 - HE1 PHE 9 far 0 45 0 - 9.1-9.2
HA2 GLY 1 - HH2 TRP 4 far 0 35 0 - 9.3-11.8
HA2 GLY 1 - HE1 PHE 9 far 0 27 0 - 9.3-12.0
Violated in 0 structures by 0.00 A.
Peak 284 from carmennoesy2.xpk (3.89, 7.03 ppm; 3.73 A):
1 out of 5 assignments used, quality = 0.81:
HA ARG 10 + HE ARG 10 OK 81 91 100 90 2.3-2.9 3.0/59=54, 3.0/269=50...(4)
HA PHE 5 - HE1 PHE 9 far 0 81 0 - 4.4-4.4
HA PHE 5 - HH2 TRP 4 far 0 64 0 - 6.8-9.1
HA PHE 5 - HE ARG 10 far 0 90 0 - 7.4-8.3
HA ARG 10 - HE1 PHE 9 far 0 81 0 - 9.1-9.2
Violated in 0 structures by 0.00 A.
Peak 285 from carmennoesy2.xpk (3.85, 7.00 ppm; 4.52 A):
0 out of 0 assignments used, quality = 0.00:
Peak 286 from carmennoesy2.xpk (4.04, 7.04 ppm; 3.51 A):
0 out of 4 assignments used, quality = 0.00:
HA PHE 9 - HE ARG 10 far 0 81 0 - 4.3-4.4
HA PHE 9 - HE1 PHE 9 far 0 99 0 - 4.8-5.6
HA3 GLY 1 - HH2 TRP 4 far 0 75 0 - 9.0-11.1
HA PHE 9 - HH2 TRP 4 far 0 94 0 - 9.2-10.3
Violated in 20 structures by 0.66 A.
Peak 287 from carmennoesy2.xpk (4.15, 7.05 ppm; 5.48 A):
0 out of 0 assignments used, quality = 0.00:
Peak 288 from carmennoesy2.xpk (4.08, 7.00 ppm; 4.56 A):
0 out of 0 assignments used, quality = 0.00:
Peak 289 from carmennoesy2.xpk (3.88, 7.00 ppm; 4.67 A):
0 out of 0 assignments used, quality = 0.00:
Peak 290 from carmennoesy2.xpk (3.15, 7.04 ppm; 3.42 A):
1 out of 2 assignments used, quality = 0.60:
HB3 PHE 9 + HE ARG 10 OK 60 69 100 87 2.0-2.4 1.8/264=69, 123/59=39, 127/52=27
HB3 PHE 9 - HE1 PHE 9 far 0 84 0 - 5.2-5.5
Violated in 0 structures by 0.00 A.
Peak 291 from carmennoesy2.xpk (3.89, 6.82 ppm; 4.70 A):
1 out of 5 assignments used, quality = 0.62:
HA ARG 10 + HH21 ARG 10 OK 62 62 100 99 3.5-4.7 284/2.3=85, ~40=52...(6)
HA PHE 5 - HZ3 TRP 4 far 13 87 15 - 4.8-7.1
HA2 GLY 1 - HZ3 TRP 4 far 0 34 0 - 7.7-10.9
HA PHE 5 - HH21 ARG 10 far 0 93 0 - 7.9-9.5
HA ARG 10 - HZ3 TRP 4 far 0 58 0 - 9.1-12.8
Violated in 0 structures by 0.00 A.
Peak 292 from carmennoesy2.xpk (9.90, 7.27 ppm; 2.70 A increased from 2.54 A):
1 out of 3 assignments used, quality = 1.00:
HE1 TRP 4 + HD1 TRP 4 OK 100 100 100 100 2.6-2.6 2.6=100
HE1 TRP 4 - HD2 PHE 5 far 0 42 0 - 8.4-10.3
HE1 TRP 4 - HD1 PHE 5 far 0 46 0 - 9.8-11.5
Violated in 0 structures by 0.00 A.
Peak 293 from carmennoesy2.xpk (9.91, 7.45 ppm; 4.90 A):
1 out of 2 assignments used, quality = 0.99:
HE1 TRP 4 + HZ2 TRP 4 OK 99 99 100 100 2.8-2.8 2.8=100
HE1 TRP 4 - HE3 TRP 4 far 0 81 0 - 5.3-5.3
Violated in 0 structures by 0.00 A.
Peak 294 from carmennoesy2.xpk (9.90, 7.04 ppm; 5.31 A):
1 out of 1 assignment used, quality = 0.84:
HE1 TRP 4 + HH2 TRP 4 OK 84 84 100 100 5.0-5.0 5.0=100
Violated in 0 structures by 0.00 A.
Peak 295 from carmennoesy2.xpk (4.57, 6.81 ppm; 3.70 A):
0 out of 0 assignments used, quality = 0.00:
Peak 296 from carmennoesy2.xpk (4.57, 6.88 ppm; 3.60 A):
0 out of 0 assignments used, quality = 0.00:
Peak 297 from carmennoesy2.xpk (1.31, 6.81 ppm; 4.80 A increased from 4.05 A):
1 out of 5 assignments used, quality = 0.77:
HB2 LYS 8 + HZ3 TRP 4 OK 77 99 100 78 4.4-4.8 204/2.5=71, ~191=17
HG21 THR 3 - HZ3 TRP 4 far 0 99 0 - 7.1-11.1
HG23 THR 3 - HZ3 TRP 4 far 0 99 0 - 7.1-11.1
HB2 LYS 8 - HH21 ARG 10 far 0 99 0 - 7.9-9.2
HG22 THR 3 - HZ3 TRP 4 far 0 99 0 - 8.6-11.1
Violated in 0 structures by 0.00 A.
Peak 298 from carmennoesy2.xpk (1.82, 4.35 ppm; 4.10 A):
1 out of 2 assignments used, quality = 0.95:
HB2 LEU 2 + HA LEU 2 OK 95 95 100 100 3.0-3.0 3.0=100
HB2 LEU 2 - HA TRP 4 far 0 59 0 - 7.4-7.8
Violated in 0 structures by 0.00 A.
Peak 299 from carmennoesy2.xpk (1.44, 4.08 ppm; 3.60 A):
1 out of 1 assignment used, quality = 0.62:
HG2 LYS 13 + HA LYS 13 OK 62 68 100 91 2.1-3.6 4.1=67, 2.8/301=51...(4)
Violated in 0 structures by 0.00 A.
Peak 300 from carmennoesy2.xpk (1.27, 4.07 ppm; 4.00 A):
0 out of 0 assignments used, quality = 0.00:
Peak 301 from carmennoesy2.xpk (1.58, 4.08 ppm; 3.78 A increased from 3.36 A):
1 out of 1 assignment used, quality = 0.91:
HD2 LYS 13 + HA LYS 13 OK 91 98 100 93 2.9-3.8 2.8/299=59, 160/3.0=55...(4)
Violated in 1 structures by 0.00 A.
Peak 302 from carmennoesy2.xpk (2.05, 4.04 ppm; 4.11 A):
1 out of 1 assignment used, quality = 0.62:
HB VAL 12 + HA PHE 9 OK 62 94 100 66 2.7-4.1 210/90=50, 207/106=26, ~171=3
Violated in 0 structures by 0.00 A.
Average quality of peak assignments : 0.638
Average number of used assignments : 0.941
Peaks with increased upper limit : 55
Peaks with decreased upper limit : 0
Protons used in less than 30% of expected peaks:
Peak observation distance: 3.51 A
Atom Residue Shift Peaks Used Expect
HA2 GLY 1 3.912 10 1 4
HG23 ILE 6 0.967 12 1 8
HG12 ILE 6 1.248 4 3 11
HG13 ILE 6 1.797 2 2 11
HD11 ILE 6 0.894 7 1 6
HD12 ILE 6 0.894 7 1 6
HD13 ILE 6 0.894 7 1 7
HD1 PHE 9 7.107 0 0 9
HD2 ARG 10 3.189 0 0 7
HH12 ARG 10 7.452 7 0 4
HA ILE 11 3.845 4 1 9
HB ILE 11 1.935 7 2 8
HG21 ILE 11 0.874 2 2 8
HG12 ILE 11 1.179 2 2 10
HA VAL 12 3.845 3 2 8
HG11 VAL 12 0.898 3 2 7
HG13 VAL 12 0.898 3 2 7
HB2 LYS 13 1.953 5 1 6
HG3 LYS 13 1.345 0 0 5
HE2 LYS 13 2.949 0 0 3
Peaks:
selected : 303
assigned : 219
unassigned : 84
with diagonal assignment : 0
Cross peaks:
with off-diagonal assignment : 219
with unique assignment : 177
with short-range assignment |i-j|<=1: 160
with medium-range assignment 1<|i-j|<5 : 59
with long-range assignment |i-j|>=5: 0
Contact the webmaster for help, if required. Sunday, April 28, 2024 4:12:34 AM GMT (wattos1)