___________________________________________________________________
CYANA 1.0.6 (pgi)
Copyright (c) 2002 Peter Guntert
Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann
All rights reserved.
___________________________________________________________________
cyana> - at3g01050: read lib /usr/local/lib/cyana/lib/cyana.lib
Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types.
- at3g01050: read seq ./at3g01050.seq
Sequence file "./at3g01050.seq" read, 117 residues.
- at3g01050: peakcheck peaks=c13no_38,n15no_38,c13no_ar_38 prot=at3g01050_final
------------------------------------------------------------
Peak list : c13no_38
Proton list: at3g01050_final
- peakcheck: read prot at3g01050_final unknown=warn
Chemical shift list "at3g01050_final.prot" read, 1179 chemical shifts.
- peakcheck: read peaks c13no_38
*** WARNING: Assignment of peak 363 not found in chemical shift list.
*** WARNING: Assignment of peak 1473 not found in chemical shift list.
*** WARNING: Assignment of peak 1767 not found in chemical shift list.
*** WARNING: Assignment of peak 2546 not found in chemical shift list.
*** WARNING: Assignment of peak 3616 not found in chemical shift list.
*** WARNING: Assignment of peak 3621 not found in chemical shift list.
*** WARNING: Assignment of peak 3821 not found in chemical shift list.
*** WARNING: Assignment of peak 4036 not found in chemical shift list.
*** WARNING: Assignment of peak 4037 not found in chemical shift list.
*** WARNING: Assignment of peak 4038 not found in chemical shift list.
*** WARNING: Assignment of peak 4040 not found in chemical shift list.
*** WARNING: Assignment of peak 4042 not found in chemical shift list.
*** WARNING: Assignment of peak 4044 not found in chemical shift list.
*** WARNING: Assignment of peak 4069 not found in chemical shift list.
*** WARNING: Assignment of peak 4215 not found in chemical shift list.
*** WARNING: Assignment of peak 4217 not found in chemical shift list.
*** WARNING: Assignment of peak 4250 not found in chemical shift list.
*** WARNING: Assignment of peak 4252 not found in chemical shift list.
*** WARNING: Inconsistent heavy atom assignment for peak 4252.
*** WARNING: Assignment of peak 4253 not found in chemical shift list.
*** WARNING: Inconsistent heavy atom assignment for peak 4253.
*** WARNING: Assignment of peak 4257 not found in chemical shift list.
*** WARNING: Assignment of peak 4401 not found in chemical shift list.
*** WARNING: Assignment of peak 4402 not found in chemical shift list.
Peak list "c13no_38.peaks" read, 2225 peaks, 1636 assignments.
- peakcheck: atom shift unusual
Atom shift limit1 - limit2
CD LYS+ 44 21.482 25.400 33.500
HE3 LYS+ 63 3.282 1.310 3.230
N ALA 70 134.559 113.700 133.900
HB2 LYS+ 78 2.383 0.780 2.300
CG LYS+ 78 27.188 20.900 26.440
CG LYS+ 108 29.224 20.900 26.440
CD LYS+ 110 38.000 25.400 33.500
CE MET 118 19.584 13.000 19.200
HB3 CYS 121 4.286 1.350 3.940
CB VAL 122 28.064 29.020 41.900
CA MET 126 60.135 51.580 59.700
11 shifts outside expected range.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 VAL 13 0.844 0.839 0.030 10
HB3 HIS+ 14 3.025 3.022 0.033 3
HN GLN 16 8.173 8.194 0.051 5
HN LEU 17 8.955 8.986 0.031 5
HN GLU- 18 8.482 8.509 0.042 8
HG13 ILE 19 1.685 1.673 0.039 4
HN PHE 21 8.939 8.963 0.042 5
HB3 PHE 21 2.724 2.737 0.038 11
HB3 ARG+ 22 1.216 1.215 0.450 8
HN LEU 23 9.288 9.311 0.034 9
QD1 LEU 23 0.586 0.586 0.032 32
CG2 THR 24 23.087 23.106 0.650 9
HN ASP- 25 7.608 7.633 0.031 2
CG1 ILE 29 17.149 26.984 9.922 12
HG13 ILE 29 1.552 0.993 0.588 8
HA PRO 31 4.995 4.986 0.033 5
HG3 PRO 35 2.489 2.073 0.418 3
HN LYS+ 44 7.887 7.916 0.046 6
HA LYS+ 44 3.529 3.523 0.045 20
CD LYS+ 44 21.482 27.874 6.392 4
HD3 LYS+ 44 1.421 0.806 0.615 5
HB3 GLU- 45 2.237 2.239 0.200 10
QG2 ILE 48 0.683 0.716 0.043 16
HG13 ILE 48 1.459 1.465 0.030 8
CB SER 49 63.023 63.538 0.515 5
HB3 SER 49 4.148 4.061 0.087 5
CG GLU- 50 37.014 36.708 0.411 3
HN LYS+ 55 7.811 7.824 0.032 3
HB3 LYS+ 55 1.946 1.776 0.170 5
CG LYS+ 55 25.848 25.250 0.598 3
HG3 LYS+ 55 1.430 1.398 0.032 5
HN GLU- 56 8.735 8.776 0.045 4
HA1 GLY 58 2.215 2.225 0.575 14
HA PRO 59 4.245 4.261 0.031 7
HB3 GLU- 64 2.023 2.025 0.337 6
HG3 GLU- 64 2.027 2.055 0.251 7
HA VAL 65 4.181 4.203 0.030 4
HB VAL 65 2.098 2.012 0.088 6
HB3 LYS+ 66 1.662 1.657 0.030 8
HN SER 69 8.785 8.814 0.036 5
HA GLU- 75 4.262 4.220 0.048 5
CB GLU- 75 31.411 31.135 1.020 8
HB2 GLU- 75 1.941 2.196 0.255 1
HB3 GLU- 75 2.094 2.013 0.158 9
HB3 ASN 76 2.841 2.872 0.031 3
CG LYS+ 78 27.188 26.764 0.458 15
HG3 LYS+ 78 1.376 1.372 0.263 13
CG2 VAL 80 21.606 22.363 0.757 3
HG3 LYS+ 81 1.357 1.342 0.041 5
CB ARG+ 84 31.938 31.565 0.490 9
HA PRO 86 4.409 4.475 0.066 3
HD3 PRO 86 3.819 3.828 0.043 7
CG2 VAL 87 21.162 20.497 0.665 9
HG LEU 90 1.438 1.627 0.189 5
QD2 LEU 90 0.815 0.836 0.032 5
HA ALA 91 4.383 4.238 0.145 1
QB ALA 91 1.424 1.366 0.058 5
HN ALA 93 7.802 7.826 0.035 3
HG3 MET 97 2.215 2.198 0.036 8
QG2 VAL 99 0.958 0.951 0.032 17
HB ILE 101 2.070 2.064 0.031 13
QG2 ILE 101 0.701 0.716 0.037 16
HA ALA 103 4.535 4.545 0.033 3
HB2 LYS+ 110 2.087 2.122 0.035 1
HB3 PRO 112 2.273 2.277 0.034 3
HG2 PRO 112 2.220 2.173 0.362 8
HB2 PRO 116 1.933 1.970 0.043 4
HA LYS+ 117 3.841 4.224 0.388 5
HB3 LYS+ 117 2.269 1.964 0.306 6
HD3 LYS+ 117 1.819 2.028 0.209 4
HB2 ASN 119 2.782 2.797 0.033 6
71 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
20 3 -0.638 CG2 THR 24
27 3 -0.650 CG2 THR 24
55 3 -0.632 CG2 THR 24
78 2 0.032 QG2 VAL 99
97 2 -0.087 HB3 SER 49
97 3 0.515 CB SER 49
290 2 -0.030 QG2 VAL 13
364 2 -0.087 HB3 SER 49
364 3 -0.473 CB SER 49
521 3 -0.665 CG2 VAL 87
673 2 -0.053 QB ALA 91
674 2 -0.058 QB ALA 91
679 1 -0.145 HA ALA 91
679 2 -0.058 QB ALA 91
733 1 -0.041 HG3 LYS+ 81
935 1 0.036 HG3 MET 97
940 1 -0.039 HG13 ILE 19
950 2 0.033 QG2 ILE 48
951 2 0.032 QG2 ILE 48
952 2 0.034 QG2 ILE 48
953 2 0.033 QG2 ILE 48
954 2 0.034 QG2 ILE 48
955 2 0.037 QG2 ILE 48
960 1 0.038 QG2 ILE 48
960 2 0.033 QG2 ILE 48
963 2 0.036 QG2 ILE 48
984 1 0.382 HA LYS+ 117
984 2 0.383 HA LYS+ 117
991 2 -0.038 HA GLU- 75
1158 1 0.032 QG2 ILE 48
1268 1 0.030 HA VAL 65
1311 1 0.083 HG2 PRO 112
1312 1 -0.204 HG2 PRO 112
1321 1 0.033 HA ALA 103
1374 1 0.031 HN LEU 17
1375 1 0.031 HN LEU 17
1451 2 0.575 HA1 GLY 58
1757 1 0.038 HB3 PHE 21
1779 2 -0.031 HB2 ASN 119
1781 2 0.033 HB2 ASN 119
1800 1 0.042 QG2 ILE 48
1801 2 0.032 HG3 GLU- 64
1805 2 0.251 HG3 GLU- 64
1836 3 -0.411 CG GLU- 50
1938 2 -0.088 HB VAL 65
1952 2 -0.086 HB VAL 65
2001 2 -0.306 HB3 LYS+ 117
2019 2 0.035 HB2 LYS+ 110
2035 1 0.291 HG2 PRO 112
2035 2 -0.085 HB3 GLU- 75
2035 3 1.020 CB GLU- 75
2048 1 -0.253 HG2 PRO 112
2049 1 -0.170 HB3 LYS+ 55
2049 2 -0.170 HB3 LYS+ 55
2057 2 -0.170 HB3 LYS+ 55
2068 1 0.039 HD3 PRO 86
2069 2 0.036 HB2 PRO 116
2089 1 0.043 HB2 PRO 116
2089 2 0.037 HB2 PRO 116
2104 2 -0.034 HB3 PRO 112
2105 2 0.337 HB3 GLU- 64
2124 3 -0.490 CB ARG+ 84
2128 3 -0.413 CB ARG+ 84
2154 1 0.043 HN GLU- 56
2155 1 0.035 HN GLU- 56
2177 2 0.033 HB3 HIS+ 14
2211 2 -0.079 HB3 GLU- 75
2211 3 -0.895 CB GLU- 75
2222 1 -0.081 HB3 GLU- 75
2222 2 -0.079 HB3 GLU- 75
2222 3 -0.896 CB GLU- 75
2533 1 0.064 HA PRO 86
2539 2 -0.294 HG2 PRO 112
2547 1 0.362 HG2 PRO 112
2547 2 -0.141 HG2 PRO 112
2617 3 9.922 CG1 ILE 29
2618 2 -0.559 HG13 ILE 29
2618 3 9.813 CG1 ILE 29
2636 3 -0.458 CG LYS+ 78
2641 3 -0.442 CG LYS+ 78
2667 1 0.036 HN SER 69
2694 1 0.032 HN LYS+ 55
2694 2 -0.032 HG3 LYS+ 55
2694 3 -0.598 CG LYS+ 55
2851 1 0.037 QG2 ILE 48
2941 2 0.032 QD2 LEU 90
2991 1 -0.086 HB VAL 65
2996 1 0.450 HB3 ARG+ 22
3302 1 -0.048 QB ALA 91
3302 2 -0.058 QB ALA 91
3341 2 -0.149 HB3 GLU- 75
3389 2 0.032 QD2 LEU 90
3448 3 -0.424 CG LYS+ 78
3449 3 -0.424 CG LYS+ 78
3450 3 -0.424 CG LYS+ 78
3459 1 0.031 HN LEU 17
3482 2 -0.615 HD3 LYS+ 44
3482 3 6.392 CD LYS+ 44
3485 1 0.046 HN LYS+ 44
3485 2 -0.615 HD3 LYS+ 44
3485 3 6.392 CD LYS+ 44
3491 2 0.189 HG LEU 90
3496 3 9.835 CG1 ILE 29
3500 1 0.031 HN LEU 17
3514 1 0.030 HN GLU- 18
3560 2 -0.200 HB3 GLU- 45
3571 1 0.032 HN LYS+ 44
3574 1 0.031 HA PRO 59
3606 1 -0.158 HB3 GLU- 75
3606 2 -0.158 HB3 GLU- 75
3606 3 0.426 CB GLU- 75
3635 1 -0.033 HA PRO 31
3667 2 0.031 HB3 ASN 76
3670 2 0.031 HB3 ASN 76
3682 1 0.042 HN PHE 21
3687 1 0.031 HN ASP- 25
3721 1 0.032 QD1 LEU 23
3735 1 0.255 HG3 LYS+ 78
3736 1 0.263 HG3 LYS+ 78
3751 1 0.042 HN GLU- 18
3767 1 0.046 HG2 PRO 112
3805 2 0.033 QG2 ILE 48
3806 2 0.033 QG2 ILE 48
3861 3 -0.638 CG2 THR 24
3891 1 -0.048 HA GLU- 75
3891 2 -0.080 HB3 GLU- 75
3891 3 -0.895 CB GLU- 75
3926 1 0.030 HG13 ILE 48
3927 1 0.043 QG2 ILE 48
3931 2 -0.087 HB3 SER 49
3931 3 0.515 CB SER 49
3932 2 -0.087 HB3 SER 49
3932 3 0.515 CB SER 49
3933 2 -0.087 HB3 SER 49
3933 3 0.515 CB SER 49
3934 1 0.039 HN GLU- 56
3972 1 -0.031 HB ILE 101
3974 1 -0.031 HB ILE 101
3988 3 9.835 CG1 ILE 29
3989 2 -0.559 HG13 ILE 29
3989 3 9.813 CG1 ILE 29
3990 2 -0.559 HG13 ILE 29
3990 3 9.813 CG1 ILE 29
3991 3 9.922 CG1 ILE 29
3992 3 9.922 CG1 ILE 29
3993 1 -0.588 HG13 ILE 29
3993 3 9.922 CG1 ILE 29
3994 1 -0.563 HG13 ILE 29
3994 2 -0.559 HG13 ILE 29
3994 3 9.813 CG1 ILE 29
3995 2 -0.559 HG13 ILE 29
3995 3 9.813 CG1 ILE 29
3996 1 -0.576 HG13 ILE 29
3997 3 9.922 CG1 ILE 29
4016 3 0.757 CG2 VAL 80
4017 3 0.757 CG2 VAL 80
4028 1 0.030 HN GLU- 18
4030 1 0.031 HN LEU 17
4058 1 -0.078 HB VAL 65
4058 2 -0.086 HB VAL 65
4063 2 -0.088 HB VAL 65
4070 1 0.035 HN ALA 93
4085 3 -0.665 CG2 VAL 87
4086 3 -0.665 CG2 VAL 87
4087 3 -0.665 CG2 VAL 87
4092 3 -0.665 CG2 VAL 87
4115 3 0.757 CG2 VAL 80
4120 2 0.575 HA1 GLY 58
4135 2 0.332 HB3 GLU- 64
4140 1 -0.045 HA LYS+ 44
4142 1 0.032 HN LYS+ 44
4149 1 -0.607 HD3 LYS+ 44
4149 2 -0.615 HD3 LYS+ 44
4149 3 6.392 CD LYS+ 44
4150 2 -0.615 HD3 LYS+ 44
4150 3 6.392 CD LYS+ 44
4156 2 -0.032 HG3 LYS+ 55
4156 3 -0.598 CG LYS+ 55
4162 1 0.045 HN GLU- 56
4179 1 0.034 HN LEU 23
4209 2 -0.301 HB3 LYS+ 117
4210 2 -0.301 HB3 LYS+ 117
4211 2 0.383 HA LYS+ 117
4212 1 0.388 HA LYS+ 117
4212 2 -0.306 HB3 LYS+ 117
4213 1 0.371 HA LYS+ 117
4213 2 0.209 HD3 LYS+ 117
4252 2 -0.416 HG3 PRO 35
4252 3 -971.300 CG PRO 35
4253 1 -0.418 HG3 PRO 35
4253 2 -0.416 HG3 PRO 35
4253 3 -971.300 CG PRO 35
4268 1 0.051 HN GLN 16
4270 1 0.039 HD3 PRO 86
4272 1 0.066 HA PRO 86
4273 1 0.066 HA PRO 86
4279 1 0.043 HD3 PRO 86
4282 1 0.188 HG LEU 90
4282 2 0.189 HG LEU 90
4283 2 0.189 HG LEU 90
4284 2 0.189 HG LEU 90
4305 3 -0.413 CB ARG+ 84
4306 3 -0.413 CB ARG+ 84
4315 1 -0.048 HA GLU- 75
4315 2 -0.042 HA GLU- 75
4319 2 -0.038 HA GLU- 75
4322 2 -0.080 HB3 GLU- 75
4322 3 -0.895 CB GLU- 75
4323 2 0.255 HB2 GLU- 75
4339 1 -0.305 HB3 LYS+ 117
4339 2 -0.306 HB3 LYS+ 117
4340 1 0.207 HD3 LYS+ 117
4340 2 0.209 HD3 LYS+ 117
4341 2 0.209 HD3 LYS+ 117
4354 1 0.030 QG2 ILE 101
4360 1 0.037 QG2 ILE 101
4366 2 -0.170 HB3 LYS+ 55
4368 2 -0.032 HG3 LYS+ 55
4368 3 -0.598 CG LYS+ 55
4369 2 -0.170 HB3 LYS+ 55
4416 1 0.030 HB3 LYS+ 66
4420 3 -0.458 CG LYS+ 78
4421 3 -0.458 CG LYS+ 78
4423 3 -0.424 CG LYS+ 78
4424 3 -0.424 CG LYS+ 78
4425 3 -0.424 CG LYS+ 78
4426 3 -0.424 CG LYS+ 78
4427 3 -0.424 CG LYS+ 78
4428 3 -0.424 CG LYS+ 78
4429 3 -0.424 CG LYS+ 78
4448 3 -0.665 CG2 VAL 87
4450 3 -0.665 CG2 VAL 87
4451 3 -0.665 CG2 VAL 87
233 deviations larger than tolerance.
------------------------------------------------------------
Peak list : n15no_38
Proton list: at3g01050_final
- peakcheck: read prot at3g01050_final unknown=warn
Chemical shift list "at3g01050_final.prot" read, 1179 chemical shifts.
- peakcheck: read peaks n15no_38
*** WARNING: Assignment of peak 400 not found in chemical shift list.
*** WARNING: Assignment of peak 491 not found in chemical shift list.
*** WARNING: Assignment of peak 783 not found in chemical shift list.
*** WARNING: Assignment of peak 1004 not found in chemical shift list.
*** WARNING: Assignment of peak 1007 not found in chemical shift list.
*** WARNING: Assignment of peak 1127 not found in chemical shift list.
*** WARNING: Assignment of peak 1140 not found in chemical shift list.
*** WARNING: Assignment of peak 1215 not found in chemical shift list.
*** WARNING: Assignment of peak 1218 not found in chemical shift list.
*** WARNING: Assignment of peak 1219 not found in chemical shift list.
*** WARNING: Assignment of peak 1220 not found in chemical shift list.
*** WARNING: Assignment of peak 1221 not found in chemical shift list.
*** WARNING: Assignment of peak 1222 not found in chemical shift list.
*** WARNING: Assignment of peak 1223 not found in chemical shift list.
*** WARNING: Assignment of peak 1238 not found in chemical shift list.
*** WARNING: Assignment of peak 1295 not found in chemical shift list.
Peak list "n15no_38.peaks" read, 1163 peaks, 788 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HN ASN 15 8.057 8.419 0.362 4
HB3 ASN 15 2.244 2.773 0.543 4
HG3 GLN 16 2.239 2.208 0.031 3
QD1 LEU 17 0.934 0.905 0.036 2
HB2 GLU- 18 2.009 1.986 0.031 3
HB3 GLU- 18 1.773 1.745 0.033 2
HA LYS+ 20 4.722 4.703 0.030 3
HB2 PHE 21 2.975 2.931 0.060 3
HB THR 24 4.433 4.413 0.032 2
HA PRO 31 4.995 4.956 0.039 1
HB2 PRO 35 1.953 1.936 0.031 2
HA LEU 43 3.738 3.700 0.038 2
HA GLU- 45 3.869 3.844 0.034 3
HA ILE 48 3.432 3.406 0.034 2
QG2 ILE 48 0.683 0.712 0.032 2
HA SER 49 4.231 4.206 0.038 2
HB3 SER 49 4.148 4.063 0.087 2
HB3 GLU- 50 2.375 1.709 0.667 2
HB3 TRP 51 3.055 3.023 0.032 1
HB2 PRO 52 2.226 2.219 0.037 3
HB3 LYS+ 55 1.946 1.758 0.189 2
HB2 PRO 59 1.619 1.753 0.134 1
HB3 PRO 59 1.430 1.914 0.484 1
HA LYS+ 60 4.373 4.317 0.113 2
HA LYS+ 63 4.101 4.066 0.044 2
QG2 VAL 65 0.732 0.702 0.031 2
HA ILE 68 4.997 4.957 0.041 4
HA SER 69 4.984 4.957 0.084 3
HB3 GLU- 75 2.094 1.948 0.146 1
N ASN 76 123.542 120.208 3.334 1
HN ASN 76 8.321 8.246 0.075 1
HB3 SER 77 3.862 3.920 0.058 1
HG2 LYS+ 78 1.651 1.617 0.036 2
HG3 LYS+ 81 1.357 1.329 0.051 2
HN ASP- 82 7.527 7.531 0.032 16
HA PRO 86 4.409 4.464 0.055 1
HB3 ASN 89 2.812 2.788 0.035 4
HD22 ASN 89 7.869 6.870 1.000 4
HA ALA 91 4.383 4.227 0.166 2
QB ALA 91 1.424 1.352 0.078 2
QB ALA 93 1.404 1.373 0.032 2
HA MET 97 4.970 4.953 0.032 2
HN GLU- 109 8.350 8.344 0.038 6
HG2 PRO 112 2.220 2.185 0.262 3
HA LYS+ 117 3.841 4.198 0.358 2
HB3 LYS+ 117 2.269 1.806 0.463 1
HA MET 118 4.451 4.782 0.331 1
HB3 ASN 119 2.824 2.791 0.036 2
N SER 124 125.915 123.919 1.996 1
HN SER 124 7.757 8.029 0.275 2
50 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
37 1 -0.041 HA ILE 68
71 1 -0.032 HA MET 97
89 1 -0.031 HB2 PRO 35
154 1 -0.078 QB ALA 91
171 1 -0.032 HB3 TRP 51
176 1 -0.034 HA ILE 48
200 1 -0.033 HB3 GLU- 18
213 1 -0.036 QD1 LEU 17
266 1 0.268 HN SER 124
266 2 0.275 HN SER 124
266 3 -1.996 N SER 124
301 1 -0.032 HG2 LYS+ 78
345 1 -0.262 HG2 PRO 112
347 1 -0.035 HG2 PRO 112
349 1 0.130 HG2 PRO 112
359 1 -0.146 HB3 GLU- 75
413 1 -0.189 HB3 LYS+ 55
418 1 -0.037 HB2 PRO 52
452 2 0.038 HN GLU- 109
517 1 -0.032 QB ALA 93
526 1 -0.039 HA PRO 31
527 1 -0.031 HB2 GLU- 18
594 1 -0.038 HA LEU 43
609 2 -0.075 HN ASN 76
609 3 -3.334 N ASN 76
634 1 0.362 HN ASN 15
634 2 0.362 HN ASN 15
636 1 0.526 HB3 ASN 15
636 2 0.362 HN ASN 15
644 1 0.355 HA LYS+ 117
665 1 -0.033 HA ILE 68
694 1 0.532 HB3 ASN 15
727 1 -0.665 HB3 GLU- 50
732 1 -0.082 HB3 SER 49
785 1 -0.113 HA LYS+ 60
791 1 -0.031 QG2 VAL 65
800 1 -0.032 HB THR 24
870 1 0.055 HA PRO 86
884 1 -0.032 HN ASP- 82
921 1 -0.087 HB3 SER 49
952 1 0.032 QG2 ILE 48
979 1 0.502 HB3 ASN 15
982 1 0.543 HB3 ASN 15
992 1 -0.036 HB3 ASN 119
1000 1 0.058 HB3 SER 77
1017 1 -0.166 HA ALA 91
1021 1 -0.066 QB ALA 91
1054 1 -0.036 HG2 LYS+ 78
1078 1 -0.084 HA SER 69
1116 1 0.484 HB3 PRO 59
1117 1 0.134 HB2 PRO 59
1143 1 -0.044 HB2 PHE 21
1150 1 -0.034 HA GLU- 45
1154 1 -0.044 HA LYS+ 63
1157 1 -0.040 HA ILE 68
1163 1 -0.030 HA LYS+ 20
1171 1 -0.038 HA LEU 43
1197 1 0.331 HA MET 118
1199 1 0.358 HA LYS+ 117
1201 1 -0.463 HB3 LYS+ 117
1218 1 -0.031 HG3 GLN 16
1220 1 -0.031 HG3 GLN 16
1234 2 -1.000 HD22 ASN 89
1251 1 -0.040 HA ILE 68
1272 1 -0.038 HA SER 49
1280 1 -0.051 HG3 LYS+ 81
1296 1 -0.146 HA ALA 91
1305 1 -0.990 HD22 ASN 89
1305 2 -0.999 HD22 ASN 89
1306 2 -1.000 HD22 ASN 89
1307 1 -0.035 HB3 ASN 89
1316 1 -0.188 HB3 LYS+ 55
1319 1 -0.667 HB3 GLU- 50
1325 1 -0.060 HB2 PHE 21
1348 2 0.362 HN ASN 15
75 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13no_ar_38
Proton list: at3g01050_final
- peakcheck: read prot at3g01050_final unknown=warn
Chemical shift list "at3g01050_final.prot" read, 1179 chemical shifts.
- peakcheck: read peaks c13no_ar_38
Peak list "c13no_ar_38.peaks" read, 222 peaks, 103 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HB3 PHE 21 2.724 2.755 0.031 1
HB3 ARG+ 22 1.216 1.661 0.445 1
2 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
300 1 0.031 HB3 PHE 21
302 1 0.445 HB3 ARG+ 22
2 deviations larger than tolerance.
- at3g01050: read prot ./at3g01050_final.prot
Chemical shift list "./at3g01050_final.prot" read, 1179 chemical shifts.
- at3g01050: read peaks ./c13no_38.peaks assigned integrated
*** WARNING: Assignment of peak 363 not found in chemical shift list.
*** WARNING: Assignment of peak 1473 not found in chemical shift list.
*** WARNING: Assignment of peak 1767 not found in chemical shift list.
*** WARNING: Assignment of peak 2546 not found in chemical shift list.
*** WARNING: Assignment of peak 3616 not found in chemical shift list.
*** WARNING: Assignment of peak 3621 not found in chemical shift list.
*** WARNING: Assignment of peak 3821 not found in chemical shift list.
*** WARNING: Assignment of peak 4036 not found in chemical shift list.
*** WARNING: Assignment of peak 4037 not found in chemical shift list.
*** WARNING: Assignment of peak 4038 not found in chemical shift list.
*** WARNING: Assignment of peak 4040 not found in chemical shift list.
*** WARNING: Assignment of peak 4042 not found in chemical shift list.
*** WARNING: Assignment of peak 4044 not found in chemical shift list.
*** WARNING: Assignment of peak 4069 not found in chemical shift list.
*** WARNING: Assignment of peak 4215 not found in chemical shift list.
*** WARNING: Assignment of peak 4217 not found in chemical shift list.
*** WARNING: Assignment of peak 4250 not found in chemical shift list.
*** WARNING: Assignment of peak 4252 not found in chemical shift list.
*** WARNING: Inconsistent heavy atom assignment for peak 4252.
*** WARNING: Assignment of peak 4253 not found in chemical shift list.
*** WARNING: Inconsistent heavy atom assignment for peak 4253.
*** WARNING: Assignment of peak 4257 not found in chemical shift list.
*** WARNING: Assignment of peak 4401 not found in chemical shift list.
*** WARNING: Assignment of peak 4402 not found in chemical shift list.
Peak list "./c13no_38.peaks" read, 1636 peaks, 1636 assignments.
- at3g01050: peaks set volume=abs(volume)
Volume of 1636 peaks set.
- at3g01050: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 VAL 13 0.844 0.839 0.030 10
HN GLN 16 8.173 8.194 0.051 5
HN LEU 17 8.955 8.986 0.031 5
HN GLU- 18 8.482 8.509 0.042 8
HG13 ILE 19 1.685 1.673 0.039 4
HN PHE 21 8.939 8.963 0.042 5
HB3 PHE 21 2.724 2.737 0.038 11
HB3 ARG+ 22 1.216 1.215 0.450 6
HN LEU 23 9.288 9.311 0.034 9
QD1 LEU 23 0.586 0.586 0.032 32
CG2 THR 24 23.087 23.106 0.650 9
HN ASP- 25 7.608 7.633 0.031 2
CG1 ILE 29 17.149 26.984 9.922 11
HG13 ILE 29 1.552 0.993 0.588 8
HA PRO 31 4.995 4.986 0.033 4
HG3 PRO 35 2.489 2.073 0.418 3
HN LYS+ 44 7.887 7.916 0.046 6
HA LYS+ 44 3.529 3.523 0.045 18
CD LYS+ 44 21.482 27.874 6.392 4
HD3 LYS+ 44 1.421 0.806 0.615 5
HB3 GLU- 45 2.237 2.239 0.200 10
QG2 ILE 48 0.683 0.716 0.043 16
HG13 ILE 48 1.459 1.465 0.030 8
CB SER 49 63.023 63.538 0.515 4
HB3 SER 49 4.148 4.061 0.087 4
CG GLU- 50 37.014 36.708 0.411 3
HN LYS+ 55 7.811 7.824 0.032 3
HB3 LYS+ 55 1.946 1.776 0.170 5
CG LYS+ 55 25.848 25.250 0.598 3
HG3 LYS+ 55 1.430 1.398 0.032 5
HN GLU- 56 8.735 8.776 0.045 4
HA1 GLY 58 2.215 2.225 0.575 14
HA PRO 59 4.245 4.261 0.031 7
HB3 GLU- 64 2.023 2.025 0.337 6
HG3 GLU- 64 2.027 2.055 0.251 7
HA VAL 65 4.181 4.203 0.030 4
HB VAL 65 2.098 2.012 0.088 6
HB3 LYS+ 66 1.662 1.657 0.030 8
HN SER 69 8.785 8.814 0.036 5
HA GLU- 75 4.262 4.220 0.048 5
CB GLU- 75 31.411 31.754 1.020 7
HB2 GLU- 75 1.941 2.196 0.255 1
HB3 GLU- 75 2.094 2.011 0.158 8
HB3 ASN 76 2.841 2.872 0.031 3
CG LYS+ 78 27.188 26.764 0.458 14
HG3 LYS+ 78 1.376 1.372 0.263 12
CG2 VAL 80 21.606 22.363 0.757 3
HG3 LYS+ 81 1.357 1.342 0.041 5
CB ARG+ 84 31.938 31.565 0.490 7
HA PRO 86 4.409 4.475 0.066 3
HD3 PRO 86 3.819 3.828 0.043 7
CG2 VAL 87 21.162 20.497 0.665 8
HG LEU 90 1.438 1.627 0.189 4
QD2 LEU 90 0.815 0.836 0.032 5
HA ALA 91 4.383 4.238 0.145 1
QB ALA 91 1.424 1.366 0.058 5
HN ALA 93 7.802 7.826 0.035 3
HG3 MET 97 2.215 2.198 0.036 8
QG2 VAL 99 0.958 0.951 0.032 17
HB ILE 101 2.070 2.064 0.031 12
QG2 ILE 101 0.701 0.717 0.037 15
HA ALA 103 4.535 4.545 0.033 3
HB2 LYS+ 110 2.087 2.122 0.035 1
HB3 PRO 112 2.273 2.277 0.034 3
HG2 PRO 112 2.220 2.173 0.362 8
HB2 PRO 116 1.933 1.970 0.043 4
HA LYS+ 117 3.841 4.224 0.388 5
HB3 LYS+ 117 2.269 1.964 0.306 5
HD3 LYS+ 117 1.819 2.028 0.209 4
HB2 ASN 119 2.782 2.794 0.033 5
70 shifts with spread larger than tolerance.
- at3g01050: caliba bb=3.0E+06 dmax=5.5
Calibration class: backbone
414 of 1636 peaks, 414 of 1636 assignments selected.
Calibration function: 3.00E+06 * 1/d**6
362 upper limits added, 1 at lower, 0 at upper limit, average 3.48 A.
Calibration class: side-chain
611 of 1636 peaks, 611 of 1636 assignments selected.
611 of 1636 peaks, 611 of 1636 assignments selected.
Calibration function: 5.21E+05 * 1/d**4
417 upper limits added, 24 at lower, 33 at upper limit, average 4.12 A.
Calibration class: methyl
611 of 1636 peaks, 611 of 1636 assignments selected.
Calibration function: 1.74E+05 * 1/d**4
551 upper limits added, 7 at lower, 24 at upper limit, average 5.08 A.
- at3g01050: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 1330 upper limits, 1330 assignments.
- at3g01050: distance delete
1330 distance constraints deleted.
- at3g01050: read peaks ./n15no_38.peaks assigned integrated
*** WARNING: Assignment of peak 400 not found in chemical shift list.
*** WARNING: Assignment of peak 491 not found in chemical shift list.
*** WARNING: Assignment of peak 783 not found in chemical shift list.
*** WARNING: Assignment of peak 1004 not found in chemical shift list.
*** WARNING: Assignment of peak 1007 not found in chemical shift list.
*** WARNING: Assignment of peak 1127 not found in chemical shift list.
*** WARNING: Assignment of peak 1140 not found in chemical shift list.
*** WARNING: Assignment of peak 1215 not found in chemical shift list.
*** WARNING: Assignment of peak 1218 not found in chemical shift list.
*** WARNING: Assignment of peak 1219 not found in chemical shift list.
*** WARNING: Assignment of peak 1220 not found in chemical shift list.
*** WARNING: Assignment of peak 1221 not found in chemical shift list.
*** WARNING: Assignment of peak 1238 not found in chemical shift list.
*** WARNING: Assignment of peak 1295 not found in chemical shift list.
Peak list "./n15no_38.peaks" read, 788 peaks, 788 assignments.
- at3g01050: peaks set volume=abs(volume)
Volume of 788 peaks set.
- at3g01050: atom shift check
Atom Residue Shift Median Deviation Peaks
HN ASN 15 8.057 8.419 0.362 4
HB3 ASN 15 2.244 2.773 0.543 4
QD1 LEU 17 0.934 0.905 0.036 2
HB2 GLU- 18 2.009 1.986 0.031 3
HB3 GLU- 18 1.773 1.745 0.033 2
HA LYS+ 20 4.722 4.703 0.030 3
HB2 PHE 21 2.975 2.931 0.060 3
HB THR 24 4.433 4.413 0.032 2
HA PRO 31 4.995 4.956 0.039 1
HB2 PRO 35 1.953 1.936 0.031 2
HA LEU 43 3.738 3.700 0.038 2
HA GLU- 45 3.869 3.844 0.034 3
HA ILE 48 3.432 3.406 0.034 2
QG2 ILE 48 0.683 0.712 0.032 2
HA SER 49 4.231 4.206 0.038 2
HB3 SER 49 4.148 4.063 0.087 2
HB3 GLU- 50 2.375 1.709 0.667 2
HB3 TRP 51 3.055 3.023 0.032 1
HB2 PRO 52 2.226 2.219 0.037 3
HB3 LYS+ 55 1.946 1.758 0.189 2
HB2 PRO 59 1.619 1.753 0.134 1
HB3 PRO 59 1.430 1.914 0.484 1
HA LYS+ 60 4.373 4.317 0.113 2
HA LYS+ 63 4.101 4.066 0.044 2
QG2 VAL 65 0.732 0.702 0.031 2
HA ILE 68 4.997 4.957 0.041 4
HA SER 69 4.984 4.957 0.084 3
HB3 GLU- 75 2.094 1.948 0.146 1
HB3 SER 77 3.862 3.920 0.058 1
HG2 LYS+ 78 1.651 1.617 0.036 2
HG3 LYS+ 81 1.357 1.329 0.051 2
HN ASP- 82 7.527 7.531 0.032 14
HA PRO 86 4.409 4.464 0.055 1
HB3 ASN 89 2.812 2.788 0.035 4
HD22 ASN 89 7.869 6.870 1.000 4
HA ALA 91 4.383 4.227 0.166 2
QB ALA 91 1.424 1.352 0.078 2
QB ALA 93 1.404 1.373 0.032 2
HA MET 97 4.970 4.953 0.032 2
HN GLU- 109 8.350 8.344 0.038 6
HG2 PRO 112 2.220 2.185 0.262 3
HA LYS+ 117 3.841 4.198 0.358 2
HB3 LYS+ 117 2.269 1.806 0.463 1
HA MET 118 4.451 4.782 0.331 1
HB3 ASN 119 2.824 2.791 0.036 2
N SER 124 125.915 123.919 1.996 1
HN SER 124 7.757 8.029 0.275 2
47 shifts with spread larger than tolerance.
- at3g01050: caliba bb=7.5E+06 dmax=5.5
Calibration class: backbone
569 of 788 peaks, 569 of 788 assignments selected.
Calibration function: 7.50E+06 * 1/d**6
462 upper limits added, 0 at lower, 0 at upper limit, average 3.78 A.
Calibration class: side-chain
117 of 788 peaks, 117 of 788 assignments selected.
117 of 788 peaks, 117 of 788 assignments selected.
Calibration function: 1.30E+06 * 1/d**4
106 upper limits added, 2 at lower, 36 at upper limit, average 5.01 A.
Calibration class: methyl
102 of 788 peaks, 102 of 788 assignments selected.
Calibration function: 4.34E+05 * 1/d**4
102 upper limits added, 0 at lower, 24 at upper limit, average 5.84 A.
- at3g01050: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 670 upper limits, 670 assignments.
- at3g01050: distance delete
670 distance constraints deleted.
- at3g01050: atom shift check
Atom Residue Shift Median Deviation Peaks
HN ASN 15 8.057 8.419 0.362 4
HB3 ASN 15 2.244 2.773 0.543 4
QD1 LEU 17 0.934 0.905 0.036 2
HB2 GLU- 18 2.009 1.986 0.031 3
HB3 GLU- 18 1.773 1.745 0.033 2
HA LYS+ 20 4.722 4.703 0.030 3
HB2 PHE 21 2.975 2.931 0.060 3
HB THR 24 4.433 4.413 0.032 2
HA PRO 31 4.995 4.956 0.039 1
HB2 PRO 35 1.953 1.936 0.031 2
HA LEU 43 3.738 3.700 0.038 2
HA GLU- 45 3.869 3.844 0.034 3
HA ILE 48 3.432 3.406 0.034 2
QG2 ILE 48 0.683 0.712 0.032 2
HA SER 49 4.231 4.206 0.038 2
HB3 SER 49 4.148 4.063 0.087 2
HB3 GLU- 50 2.375 1.709 0.667 2
HB3 TRP 51 3.055 3.023 0.032 1
HB2 PRO 52 2.226 2.219 0.037 3
HB3 LYS+ 55 1.946 1.758 0.189 2
HB2 PRO 59 1.619 1.753 0.134 1
HB3 PRO 59 1.430 1.914 0.484 1
HA LYS+ 60 4.373 4.317 0.113 2
HA LYS+ 63 4.101 4.066 0.044 2
QG2 VAL 65 0.732 0.702 0.031 2
HA ILE 68 4.997 4.957 0.041 4
HA SER 69 4.984 4.957 0.084 3
HB3 GLU- 75 2.094 1.948 0.146 1
HB3 SER 77 3.862 3.920 0.058 1
HG2 LYS+ 78 1.651 1.617 0.036 2
HG3 LYS+ 81 1.357 1.329 0.051 2
HN ASP- 82 7.527 7.531 0.032 14
HA PRO 86 4.409 4.464 0.055 1
HB3 ASN 89 2.812 2.788 0.035 4
HD22 ASN 89 7.869 6.870 1.000 4
HA ALA 91 4.383 4.227 0.166 2
QB ALA 91 1.424 1.352 0.078 2
QB ALA 93 1.404 1.373 0.032 2
HA MET 97 4.970 4.953 0.032 2
HN GLU- 109 8.350 8.344 0.038 6
HG2 PRO 112 2.220 2.185 0.262 3
HA LYS+ 117 3.841 4.198 0.358 2
HB3 LYS+ 117 2.269 1.806 0.463 1
HA MET 118 4.451 4.782 0.331 1
HB3 ASN 119 2.824 2.791 0.036 2
N SER 124 125.915 123.919 1.996 1
HN SER 124 7.757 8.029 0.275 2
47 shifts with spread larger than tolerance.
- at3g01050: read peaks ./c13no_ar_38.peaks assigned integrated
Peak list "./c13no_ar_38.peaks" read, 103 peaks, 103 assignments.
- at3g01050: peaks set volume=abs(volume)
Volume of 103 peaks set.
- at3g01050: caliba bb=1.5E+07 dmax=6.0
Calibration class: backbone
1 of 103 peaks, 1 of 103 assignments selected.
Calibration function: 1.50E+07 * 1/d**6
0 upper limits added.
Calibration class: side-chain
67 of 103 peaks, 67 of 103 assignments selected.
67 of 103 peaks, 67 of 103 assignments selected.
Calibration function: 2.60E+06 * 1/d**4
54 upper limits added, 0 at lower, 42 at upper limit, average 7.43 A.
Calibration class: methyl
35 of 103 peaks, 35 of 103 assignments selected.
Calibration function: 8.68E+05 * 1/d**4
35 upper limits added, 0 at lower, 29 at upper limit, average 8.51 A.
- at3g01050: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 89 upper limits, 89 assignments.
- at3g01050: distance delete
89 distance constraints deleted.
- at3g01050: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 1330 upper limits, 1330 assignments.
- at3g01050: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 670 upper limits, 670 assignments.
- at3g01050: read upl c13no_ar_cal.upl append
Distance constraint file "c13no_ar_cal.upl" read, 89 upper limits, 89 assignments.
- at3g01050: distance modify
Too restrictive distance constraints:
limit dmin dmax
Upper HA1 GLY 58 - HB2 PRO 59 4.35 4.97 6.57
Number of modified constraints: 997
- at3g01050: distance check
Distance constraint Score
Upper HA ILE 68 - HA VAL 73 9.75
Upper HA VAL 40 - HN LYS+ 44 7.00
Upper HA ARG+ 22 - HA ASP- 28 3.50
Upper HB ILE 19 - QE PHE 34 12.25
Upper HA LEU 23 - HB VAL 99 10.00
Upper HD3 LYS+ 20 - HB2 ASP- 28 11.25
Upper HG3 LYS+ 20 - HB2 ASP- 28 11.25
Upper HD3 LYS+ 20 - HB3 ASP- 28 11.25
Upper HG3 LYS+ 20 - HB3 ASP- 28 11.25
Upper QD PHE 21 - HB ILE 29 10.75
Upper QD PHE 21 - HA VAL 47 3.00
Upper HB ILE 68 - HB2 HIS+ 98 13.25
Upper HG13 ILE 68 - HB2 HIS+ 98 13.25
Upper HB ILE 68 - HB3 HIS+ 98 13.25
Upper HG13 ILE 68 - HB3 HIS+ 98 13.25
Upper HB2 LYS+ 78 - QE TYR 83 7.00
Upper HG3 GLU- 18 - HA LYS+ 32 7.25
Upper HG2 GLU- 18 - HA LYS+ 32 7.25
Upper HN PHE 21 - HB ILE 29 10.75
Upper QE PHE 21 - HB2 LEU 43 11.00
Upper HZ PHE 21 - HB2 LEU 43 11.00
Upper QE PHE 21 - HB3 LEU 43 11.00
Upper HZ PHE 21 - HB3 LEU 43 11.00
Upper HB ILE 68 - HN HIS+ 98 13.25
Upper HG3 LYS+ 78 - HB3 ASP- 82 9.50
Upper HG3 LYS+ 78 - HB2 ASP- 82 9.50
Upper HB3 LYS+ 20 - HD3 PRO 31 6.75
Upper HB3 LYS+ 20 - HD2 PRO 31 6.75
Upper HB3 PHE 21 - HB ILE 29 10.75
Upper HB2 PHE 21 - HB ILE 29 10.75
Upper QD PHE 34 - HA LEU 43 9.00
Upper HE1 TRP 51 - HA1 GLY 58 4.00
Upper HB2 ARG+ 22 - HA HIS+ 98 8.75
Upper HB3 ARG+ 22 - HA HIS+ 98 8.75
Upper HB3 GLU- 18 - HN LYS+ 32 7.25
Upper HB2 GLU- 18 - HN LYS+ 32 7.25
Upper HB2 LYS+ 66 - HB ILE 100 5.00
Upper HB3 LYS+ 66 - HB ILE 100 5.00
Upper HN SER 69 - QD1 LEU 74 9.25
Upper QD1 LEU 74 - QD TYR 83 6.50
Upper QG2 THR 39 - HB THR 79 4.50
Upper QG2 THR 39 - QG2 THR 79 4.50
Upper QD1 LEU 23 - QG2 VAL 99 10.00
Upper HG3 GLU- 45 - QG2 VAL 62 6.50
Upper QD1 LEU 67 - QD1 LEU 74 12.75
Upper QE PHE 34 - QD1 LEU 43 9.00
Upper QE PHE 21 - QG2 THR 46 2.50
Upper QE PHE 21 - QD1 LEU 43 11.00
Upper HZ PHE 21 - QD1 LEU 43 11.00
Upper QD PHE 34 - QG2 THR 38 4.75
Upper HN ILE 19 - QB ALA 33 9.75
Upper HG2 GLU- 18 - QB ALA 33 8.75
Upper QG2 ILE 19 - QE PHE 34 12.25
Upper QG2 ILE 19 - QG2 THR 95 9.50
Upper QG2 ILE 48 - HB THR 61 5.00
Upper QD1 ILE 29 - HE3 TRP 51 4.50
Upper QD1 ILE 29 - HA TRP 51 4.50
Upper QD1 ILE 29 - HA VAL 47 0.00
Upper QD1 ILE 19 - QD PHE 34 12.25
Upper QD1 ILE 68 - HA VAL 73 9.75
Upper QD1 ILE 48 - HA THR 61 5.00
Upper QD1 ILE 48 - HB VAL 62 5.00
Upper QD1 ILE 48 - QG2 THR 61 5.00
Upper HA VAL 65 - QD1 ILE 101 2.00
Upper QD1 LEU 17 - HD3 ARG+ 84 4.00
Upper HB2 PHE 21 - QG2 VAL 99 9.00
Upper HB3 PHE 21 - QG2 VAL 99 9.00
Upper HG2 GLU- 45 - QG2 VAL 62 6.50
Upper HB3 GLU- 18 - QG1 VAL 94 12.50
Upper QD2 LEU 67 - QD2 LEU 74 12.75
Upper QD2 LEU 67 - QD1 LEU 74 12.75
Upper QE PHE 21 - QD1 LEU 67 5.00
Upper QD PHE 21 - QD1 LEU 67 5.00
Upper HN SER 69 - QD2 LEU 74 9.25
Upper QD1 LEU 67 - QD2 LEU 74 12.75
Upper QD1 ILE 48 - HA VAL 62 5.00
Upper QD1 LEU 23 - QG1 VAL 99 10.00
Upper QD1 ILE 19 - HB THR 95 9.50
Upper HB3 LEU 67 - QD2 LEU 74 12.75
Upper HB2 LEU 67 - QD2 LEU 74 12.75
Upper QG2 VAL 47 - HE3 TRP 51 5.75
Upper QD1 LEU 23 - HZ2 TRP 51 15.00
Upper QD2 LEU 23 - HD2 PRO 52 11.50
Upper QD2 LEU 23 - HZ2 TRP 51 15.00
Upper QD2 LEU 23 - HH2 TRP 51 15.00
Upper QD2 LEU 23 - HZ3 TRP 51 15.00
Upper HB3 SER 69 - QD2 LEU 74 9.25
Upper HB3 SER 69 - QD1 LEU 74 9.25
Upper HB2 SER 69 - QD1 LEU 74 9.25
Upper QD1 ILE 68 - HB2 HIS+ 98 13.25
Upper QD1 ILE 68 - HB3 HIS+ 98 13.25
Upper HB2 PRO 59 - QD1 ILE 101 10.00
Upper HB3 PRO 59 - QD1 ILE 101 10.00
Upper HG2 GLU- 18 - QG1 VAL 94 12.50
Upper HG2 GLU- 18 - QG2 VAL 94 12.50
Upper HH2 TRP 51 - QD1 ILE 101 3.00
Upper QD1 ILE 19 - HB3 PHE 34 12.25
Upper QD1 ILE 19 - HB2 PHE 34 12.25
Upper QD1 ILE 29 - HH2 TRP 51 4.50
Upper QD PHE 21 - QD1 ILE 29 10.75
Upper QD1 ILE 29 - HZ3 TRP 51 4.50
Upper QG2 ILE 19 - HB THR 95 9.50
Upper HA ILE 19 - QG2 THR 95 9.50
Upper HB2 PHE 34 - QD1 LEU 43 9.00
Upper QG2 THR 38 - HN LEU 43 2.75
Upper QG2 THR 38 - HN ALA 42 3.75
Upper QG2 THR 46 - HN GLU- 50 4.75
Upper HB2 GLU- 18 - QG1 VAL 94 12.50
Upper HB2 GLU- 18 - QG2 VAL 94 12.50
Upper QD PHE 21 - QG2 THR 46 2.50
Upper HB3 PHE 34 - QG2 THR 38 4.75
Upper QE PHE 34 - QD2 LEU 43 9.00
Upper QE PHE 21 - QD2 LEU 43 11.00
Upper HZ PHE 21 - QD2 LEU 43 11.00
Upper HG3 GLU- 18 - QB ALA 33 8.75
Upper HB2 SER 69 - QD2 LEU 74 9.25
Upper QG2 THR 38 - QB ALA 42 3.75
Upper HB2 PHE 34 - QG2 THR 38 4.75
Upper HB3 PHE 34 - QD1 LEU 43 9.00
Upper QD2 LEU 23 - HD3 PRO 52 11.50
Upper QD1 ILE 29 - HD3 PRO 52 4.00
Upper QD1 ILE 29 - HD2 PRO 52 4.00
Upper HN GLN 16 - QB ALA 33 0.00
Upper QD2 LEU 17 - HD3 ARG+ 84 4.00
Upper QD1 ILE 19 - QE PHE 34 12.25
Upper QG2 ILE 19 - HN PHE 34 12.25
Upper HD3 PRO 59 - QG2 ILE 101 10.00
Upper HD3 PRO 59 - QD1 ILE 101 10.00
Upper HD2 PRO 59 - QG2 ILE 101 10.00
Upper HD2 PRO 59 - QD1 ILE 101 10.00
Upper HB2 PRO 59 - QG2 ILE 101 10.00
Upper HB3 PRO 59 - QG2 ILE 101 10.00
Upper QG2 THR 39 - HA THR 79 4.50
Upper HB THR 39 - QG2 THR 79 4.50
Upper HN LYS+ 66 - HN ILE 100 5.00
Upper HA ILE 68 - HN LEU 74 12.75
Upper HA VAL 65 - HN GLN 102 0.75
Upper HA ILE 19 - HN THR 95 9.50
Upper HN LYS+ 20 - HA THR 96 5.00
Upper HN ILE 68 - HN HIS+ 98 13.25
Upper HN PHE 21 - HN ILE 29 10.75
Upper HA LYS+ 20 - HN LYS+ 32 4.25
Upper HN ILE 19 - HN LYS+ 32 6.50
Upper HA LEU 67 - HN ILE 100 3.75
Upper HN LYS+ 20 - HN MET 97 2.50
Upper HN LEU 23 - HN SER 27 1.25
Upper HN LEU 23 - HA ASP- 28 2.00
Upper HN ILE 19 - HN PHE 34 12.25
Upper HN LEU 67 - HN LEU 74 12.75
Upper HN SER 69 - HA VAL 73 7.25
Upper HN LYS+ 66 - HA ILE 101 3.25
Upper HA ILE 68 - HN LYS+ 72 5.50
Upper HN LYS+ 20 - HN THR 95 5.00
Upper HN ARG+ 22 - HA HIS+ 98 8.75
Upper HN ARG+ 22 - HN VAL 99 12.50
Upper HN LYS+ 78 - QE TYR 83 7.00
Upper HN THR 38 - HB VAL 80 3.00
Upper HE1 TRP 51 - HN GLY 58 4.00
Upper HE1 TRP 51 - HA2 GLY 58 4.00
Upper HE1 TRP 51 - HB3 PRO 59 4.50
Upper HE1 TRP 51 - HB2 PRO 59 4.50
Upper HN ILE 19 - QD PHE 34 12.25
Upper HN GLU- 75 - QE TYR 83 3.50
Upper HN ARG+ 22 - HB VAL 99 12.50
Upper HN ARG+ 22 - QG2 THR 96 0.00
Upper QG2 ILE 68 - HN HIS+ 98 13.25
Upper QG2 ILE 68 - HN LYS+ 72 5.50
Upper QD1 ILE 48 - HN THR 61 5.00
Upper QD1 ILE 19 - HN PHE 34 12.25
Upper QD1 ILE 48 - HN VAL 62 5.00
Upper HB ILE 19 - QD PHE 34 12.25
Upper QE PHE 21 - QE PHE 34 0.00
Upper HB3 LYS+ 78 - QE TYR 83 7.00
Upper HA LEU 74 - QE TYR 83 6.50
Upper HG LEU 23 - HH2 TRP 51 15.00
Upper QE PHE 21 - HG LEU 43 11.00
Upper QD PHE 21 - QG2 ILE 29 10.75
Upper QE PHE 34 - QG2 THR 38 4.75
Upper QD1 LEU 23 - HH2 TRP 51 15.00
Upper QG1 VAL 47 - HE3 TRP 51 5.75
Upper HZ2 TRP 51 - QD1 ILE 101 3.00
Upper QD2 LEU 74 - QE TYR 83 6.50
Upper QD1 LEU 74 - QE TYR 83 6.50
Upper QD2 LEU 74 - QD TYR 83 6.50
Upper QG2 ILE 19 - QD PHE 34 12.25
Upper QE PHE 21 - QD2 LEU 67 5.00
Upper QD PHE 21 - QD2 LEU 67 5.00
Upper QD1 LEU 23 - HZ3 TRP 51 15.00
Upper HZ3 TRP 51 - QD1 ILE 101 3.00
Upper QQD LEU 17 - QD ARG+ 84 4.00
Upper QD1 LEU 17 - HD2 ARG+ 84 4.00
Upper QD2 LEU 17 - HD2 ARG+ 84 4.00
Upper HA GLU- 18 - QQG VAL 94 12.50
Upper QB GLU- 18 - HN LYS+ 32 7.25
Upper QB GLU- 18 - HA VAL 94 12.50
Upper QB GLU- 18 - QQG VAL 94 12.50
Upper HB3 GLU- 18 - QG2 VAL 94 12.50
Upper QG GLU- 18 - HA LYS+ 32 7.25
Upper QG GLU- 18 - QB ALA 33 8.75
Upper QG GLU- 18 - QQG VAL 94 12.50
Upper HG3 GLU- 18 - QG1 VAL 94 12.50
Upper HG3 GLU- 18 - QG2 VAL 94 12.50
Upper QG2 ILE 19 - QB MET 97 2.25
Upper QG2 ILE 19 - QG MET 97 2.25
Upper QG1 ILE 19 - HB THR 95 9.50
Upper HN LYS+ 20 - QQG VAL 94 2.00
Upper QB LYS+ 20 - HA PRO 31 6.75
Upper QB LYS+ 20 - QG PRO 31 6.75
Upper QB LYS+ 20 - QD PRO 31 6.75
Upper HB2 LYS+ 20 - HD2 PRO 31 6.75
Upper HB2 LYS+ 20 - HD3 PRO 31 6.75
Upper QB LYS+ 20 - QG2 THR 96 5.00
Upper QG LYS+ 20 - QB ASP- 28 11.25
Upper HG2 LYS+ 20 - HB2 ASP- 28 11.25
Upper HG2 LYS+ 20 - HB3 ASP- 28 11.25
Upper QD LYS+ 20 - QB ASP- 28 11.25
Upper HD2 LYS+ 20 - HB2 ASP- 28 11.25
Upper HD2 LYS+ 20 - HB3 ASP- 28 11.25
Upper QE LYS+ 20 - QG2 THR 96 5.00
Upper HA PHE 21 - QQG VAL 99 9.00
Upper QB PHE 21 - HN ILE 29 10.75
Upper QB PHE 21 - HB ILE 29 10.75
Upper QB PHE 21 - QQG VAL 99 9.00
Upper HB2 PHE 21 - QG1 VAL 99 9.00
Upper HB3 PHE 21 - QG1 VAL 99 9.00
Upper QD PHE 21 - QQG VAL 47 3.00
Upper QD PHE 21 - QQD LEU 67 5.00
Upper QD PHE 21 - QQG VAL 99 9.00
Upper QE PHE 21 - QQD LEU 43 11.00
Upper QE PHE 21 - QQG VAL 47 3.00
Upper QE PHE 21 - QQD LEU 67 5.00
Upper HZ PHE 21 - QB LEU 43 11.00
Upper HZ PHE 21 - QQD LEU 43 11.00
Upper HN ARG+ 22 - QQG VAL 99 12.50
Upper QB ARG+ 22 - HA HIS+ 98 8.75
Upper QB ARG+ 22 - QQG VAL 99 12.50
Upper QQD LEU 23 - HN ILE 29 1.75
Upper QQD LEU 23 - QD1 ILE 29 1.75
Upper QQD LEU 23 - HA TRP 51 15.00
Upper QQD LEU 23 - QB TRP 51 15.00
Upper QQD LEU 23 - HE3 TRP 51 15.00
Upper QQD LEU 23 - HZ3 TRP 51 15.00
Upper QQD LEU 23 - HZ2 TRP 51 15.00
Upper QQD LEU 23 - HH2 TRP 51 15.00
Upper QQD LEU 23 - QG PRO 52 11.50
Upper QQD LEU 23 - QD PRO 52 11.50
Upper QD1 LEU 23 - HD2 PRO 52 11.50
Upper QD1 LEU 23 - HD3 PRO 52 11.50
Upper QQD LEU 23 - HN VAL 99 10.00
Upper QQD LEU 23 - HB VAL 99 10.00
Upper QQD LEU 23 - QQG VAL 99 10.00
Upper QD2 LEU 23 - QG1 VAL 99 10.00
Upper QD2 LEU 23 - QG2 VAL 99 10.00
Upper QD1 ILE 29 - QD PRO 52 4.00
Upper HA PRO 31 - QQG VAL 94 1.00
Upper QG PRO 31 - QQG VAL 94 1.00
Upper QB PHE 34 - QG2 THR 38 4.75
Upper QB PHE 34 - QQD LEU 43 9.00
Upper HB2 PHE 34 - QD2 LEU 43 9.00
Upper HB3 PHE 34 - QD2 LEU 43 9.00
Upper QD PHE 34 - QQD LEU 43 9.00
Upper QE PHE 34 - QQD LEU 43 9.00
Upper HN THR 38 - QQG VAL 80 3.00
Upper HB THR 38 - QQG VAL 80 3.00
Upper QG2 THR 38 - QQD LEU 43 2.75
Upper QQG VAL 40 - QQD LEU 74 0.00
Upper QQG VAL 40 - HN LYS+ 78 1.50
Upper QQG VAL 40 - HA THR 79 2.50
Upper QQG VAL 40 - QD TYR 83 1.00
Upper QQG VAL 40 - QE TYR 83 1.00
Upper HG LEU 43 - QQD LEU 67 0.00
Upper QG LYS+ 44 - HB VAL 62 3.50
Upper HN GLU- 45 - QQG VAL 62 6.50
Upper HA GLU- 45 - QQG VAL 62 6.50
Upper QG GLU- 45 - QQG VAL 62 6.50
Upper HG2 GLU- 45 - QG1 VAL 62 6.50
Upper HG3 GLU- 45 - QG1 VAL 62 6.50
Upper HN THR 46 - QB GLU- 50 4.75
Upper QG2 THR 46 - QB GLU- 50 4.75
Upper HA VAL 47 - QB TRP 51 5.75
Upper QQG VAL 47 - HE3 TRP 51 5.75
Upper QQG VAL 47 - HZ3 TRP 51 5.75
Upper QD1 ILE 48 - QQG VAL 62 5.00
Upper HE1 TRP 51 - QB LYS+ 55 3.25
Upper HE1 TRP 51 - QG LYS+ 55 3.25
Upper HE1 TRP 51 - QB PRO 59 4.50
Upper HE1 TRP 51 - QG PRO 59 4.50
Upper HZ3 TRP 51 - QQG VAL 99 1.00
Upper HH2 TRP 51 - QQG VAL 99 1.00
Upper HH2 TRP 51 - QG1 ILE 101 3.00
Upper QB PRO 59 - QG2 ILE 101 10.00
Upper QB PRO 59 - QD1 ILE 101 10.00
Upper QD PRO 59 - QD1 ILE 101 10.00
Upper HN LYS+ 60 - QQG VAL 65 0.75
Upper QB LYS+ 66 - HB ILE 100 5.00
Upper QB LEU 67 - QQD LEU 74 12.75
Upper HB2 LEU 67 - QD1 LEU 74 12.75
Upper HB3 LEU 67 - QD1 LEU 74 12.75
Upper QQD LEU 67 - HA LEU 74 12.75
Upper QQD LEU 67 - QQD LEU 74 12.75
Upper QQD LEU 67 - HA VAL 99 5.50
Upper QQD LEU 67 - HN ILE 100 3.75
Upper HA ILE 68 - QQD LEU 74 12.75
Upper HB ILE 68 - QB HIS+ 98 13.25
Upper QG1 ILE 68 - HA VAL 73 9.75
Upper QG1 ILE 68 - QB HIS+ 98 13.25
Upper HG12 ILE 68 - HB2 HIS+ 98 13.25
Upper HG12 ILE 68 - HB3 HIS+ 98 13.25
Upper QD1 ILE 68 - QB HIS+ 98 13.25
Upper HA SER 69 - QQD LEU 74 9.25
Upper QB SER 69 - QQD LEU 74 9.25
Upper QQD LEU 74 - QD TYR 83 6.50
Upper QQD LEU 74 - QE TYR 83 6.50
Upper QB GLU- 75 - QG PRO 112 0.00
Upper HA LYS+ 78 - QB ASP- 82 9.50
Upper QB LYS+ 78 - QE TYR 83 7.00
Upper QG LYS+ 78 - QB ASP- 82 9.50
Upper HG2 LYS+ 78 - HB2 ASP- 82 9.50
Upper HG2 LYS+ 78 - HB3 ASP- 82 9.50
Upper QB PRO 112 - HA VAL 122 1.00
Upper QG PRO 112 - HN VAL 122 1.00
- at3g01050: write upl at3g01050.upl
Distance constraint file "at3g01050.upl" written, 997 upper limits, 997 assignments.
- at3g01050: read aco at3g01050_final.aco
Angle constraint file "at3g01050_final.aco" read, 116 constraints for 116 angles.
- at3g01050: distance stat
Residue intra short med long
Total 288 282 153 274
- at3g01050: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 42 s, f = 1.46273.
Structure annealed in 42 s, f = 1.22336.
Structure annealed in 43 s, f = 1.94006.
Structure annealed in 40 s, f = 0.866577.
Structure annealed in 41 s, f = 1.05839.
Structure annealed in 44 s, f = 53.0038.
Structure annealed in 42 s, f = 1.03766.
Structure annealed in 42 s, f = 0.909125.
Structure annealed in 41 s, f = 6.22393.
Structure annealed in 44 s, f = 33.5971.
Structure annealed in 42 s, f = 1.05352.
Structure annealed in 41 s, f = 2.81993.
Structure annealed in 42 s, f = 0.825574.
Structure annealed in 43 s, f = 9.43099.
Structure annealed in 42 s, f = 0.904288.
Structure annealed in 42 s, f = 0.892052.
Structure annealed in 41 s, f = 1.15455.
Structure annealed in 41 s, f = 0.860902.
Structure annealed in 40 s, f = 0.871572.
Structure annealed in 41 s, f = 1.03054.
Structure annealed in 41 s, f = 6.82515.
Structure annealed in 41 s, f = 1.22133.
Structure annealed in 41 s, f = 0.970768.
Structure annealed in 41 s, f = 0.920199.
Structure annealed in 42 s, f = 1.68939.
Structure annealed in 41 s, f = 0.930842.
Structure annealed in 41 s, f = 1.25568.
Structure annealed in 42 s, f = 1.81073.
Structure annealed in 43 s, f = 1.46248.
Structure annealed in 41 s, f = 0.910753.
Structure annealed in 42 s, f = 0.785481.
Structure annealed in 41 s, f = 1.23639.
Structure annealed in 41 s, f = 0.881653.
Structure annealed in 41 s, f = 1.02683.
Structure annealed in 41 s, f = 1.02844.
Structure annealed in 41 s, f = 1.04861.
Structure annealed in 42 s, f = 0.889201.
Structure annealed in 42 s, f = 1.01071.
Structure annealed in 42 s, f = 4.45909.
Structure annealed in 41 s, f = 0.942081.
Structure annealed in 41 s, f = 8.23707.
Structure annealed in 43 s, f = 61.6580.
Structure annealed in 41 s, f = 0.876274.
Structure annealed in 41 s, f = 1.02805.
Structure annealed in 41 s, f = 1.09740.
Structure annealed in 42 s, f = 0.957238.
Structure annealed in 41 s, f = 0.892914.
Structure annealed in 41 s, f = 1.00687.
Structure annealed in 40 s, f = 1.21661.
Structure annealed in 41 s, f = 7.61914.
Structure annealed in 40 s, f = 1.31636.
Structure annealed in 41 s, f = 0.805816.
Structure annealed in 42 s, f = 1.39012.
Structure annealed in 41 s, f = 1.03989.
Structure annealed in 41 s, f = 2.49252.
Structure annealed in 41 s, f = 1.06974.
Structure annealed in 41 s, f = 0.958450.
Structure annealed in 42 s, f = 9.01685.
Structure annealed in 41 s, f = 0.848468.
Structure annealed in 42 s, f = 1.66185.
Structure annealed in 41 s, f = 1.09975.
Structure annealed in 41 s, f = 1.08593.
Structure annealed in 42 s, f = 7.15434.
Structure annealed in 41 s, f = 1.00335.
Structure annealed in 40 s, f = 0.959459.
Structure annealed in 42 s, f = 63.7381.
Structure annealed in 40 s, f = 0.872859.
Structure annealed in 43 s, f = 44.5943.
Structure annealed in 42 s, f = 1.34047.
Structure annealed in 41 s, f = 0.857716.
Structure annealed in 41 s, f = 0.858192.
Structure annealed in 42 s, f = 0.831571.
Structure annealed in 42 s, f = 1.02447.
Structure annealed in 42 s, f = 0.868980.
Structure annealed in 42 s, f = 1.67696.
Structure annealed in 43 s, f = 3.84310.
Structure annealed in 42 s, f = 1.36564.
Structure annealed in 41 s, f = 1.39879.
Structure annealed in 42 s, f = 44.2006.
Structure annealed in 42 s, f = 1.06032.
Structure annealed in 42 s, f = 1.18249.
Structure annealed in 41 s, f = 0.887227.
Structure annealed in 41 s, f = 8.71307.
Structure annealed in 41 s, f = 1.09854.
Structure annealed in 41 s, f = 0.965637.
Structure annealed in 41 s, f = 1.10675.
Structure annealed in 41 s, f = 0.935629.
Structure annealed in 42 s, f = 2.01994.
Structure annealed in 41 s, f = 1.09440.
Structure annealed in 41 s, f = 0.920018.
Structure annealed in 41 s, f = 2.06138.
Structure annealed in 42 s, f = 5.88205.
Structure annealed in 41 s, f = 3.33721.
Structure annealed in 41 s, f = 1.30370.
Structure annealed in 42 s, f = 66.9463.
Structure annealed in 44 s, f = 80.2402.
Structure annealed in 41 s, f = 0.955897.
Structure annealed in 41 s, f = 0.916450.
Structure annealed in 41 s, f = 1.71120.
Structure annealed in 41 s, f = 1.23727.
100 structures finished in 1048 s (10 s/structure).
- at3g01050: overview structures=20 range=16..108 cor full
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 0.79 4 3.3 0.47 0 0.6 0.11 0 12.6 3.35
2 0.81 4 3.0 0.47 0 0.7 0.10 0 12.6 3.39
3 0.83 5 3.2 0.47 0 0.6 0.09 0 14.8 3.38
4 0.83 4 3.2 0.47 0 0.9 0.10 0 13.4 3.29
5 0.85 4 3.3 0.47 0 0.9 0.08 0 13.6 3.42
6 0.86 5 3.4 0.46 0 0.8 0.08 0 13.0 3.54
7 0.86 4 3.2 0.47 0 1.0 0.11 0 13.0 3.48
8 0.86 4 2.9 0.47 0 0.7 0.16 0 14.0 3.38
9 0.87 4 3.4 0.47 0 1.0 0.11 0 12.8 3.37
10 0.87 5 3.5 0.47 0 0.7 0.11 0 13.1 3.40
11 0.87 4 3.6 0.47 0 1.0 0.10 0 14.2 3.29
12 0.87 5 3.1 0.47 0 0.9 0.12 0 12.3 3.38
13 0.88 5 3.3 0.47 0 0.7 0.08 0 13.1 3.40
14 0.88 5 3.5 0.47 0 1.0 0.09 0 14.6 3.40
15 0.89 5 3.6 0.47 0 0.9 0.10 0 14.4 3.40
16 0.89 4 3.3 0.47 0 1.1 0.10 0 15.1 3.33
17 0.89 5 3.4 0.46 0 0.8 0.14 0 15.6 3.43
18 0.89 4 3.5 0.47 0 0.8 0.14 0 13.8 3.35
19 0.90 6 3.5 0.47 0 0.7 0.09 0 12.1 3.35
20 0.91 5 3.5 0.47 0 0.8 0.09 0 19.6 3.29
Ave 0.86 5 3.3 0.47 0 0.8 0.10 0 13.9 3.38
+/- 3.12E-02 1 0.2 0.00 0 0.1 0.02 0 1.6 0.06
Min 0.79 4 2.9 0.46 0 0.6 0.08 0 12.1 3.29
Max 0.91 6 3.6 0.47 0 1.1 0.16 0 19.6 3.54
Overview file "at3g01050.ovw" written.
DG coordinate file "at3g01050.cor" written, 20 conformers.
- at3g01050: ramachandran nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 67 25 6 3 (ALA 11, GLU- 107, LYS+ 111)
2 69 24 5 3 (LYS+ 117, MET 118, ASN 119)
3 68 25 6 2 (LYS+ 113, CYS 121)
4 69 21 8 3 (ALA 11, LYS+ 110, LYS+ 117)
5 71 22 8 0
6 63 23 11 4 (VAL 87, LYS+ 110, LYS+ 111, VAL 122)
7 72 21 6 2 (GLU- 107, LYS+ 111)
8 67 25 6 3 (GLU- 12, MET 118, LYS+ 120)
9 73 19 8 1 (MET 118)
10 74 21 4 2 (MET 118, CYS 123)
11 69 24 5 3 (LYS+ 111, CYS 121, VAL 122)
12 71 25 4 1 (LYS+ 120)
13 70 26 4 1 (LYS+ 111)
14 68 26 3 4 (VAL 87, LYS+ 110, LYS+ 111, CYS 121)
15 66 23 6 6 (ASN 15, VAL 87, ALA 91, GLU- 107, LYS+ 110, LYS+ 111)
16 72 23 6 0
17 73 20 5 3 (SER 77, THR 106, GLU- 107)
18 69 24 5 3 (VAL 87, ASP- 115, LYS+ 117)
19 71 20 6 4 (GLU- 56, LYS+ 110, LYS+ 111, CYS 123)
20 74 21 5 1 (CYS 121)
all 69% 23% 6% 2%
Postscript file "ramachandran.ps" written.
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