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 | program | type | subtype | subsubtype |
|
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520394 |
2lcj   |
17418 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lcj
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 185
_NOE_completeness_stats.Total_atom_count 3025
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1051
_NOE_completeness_stats.Use_intra_residue_restraints no
_NOE_completeness_stats.Redundancy_threshold_pct 5.0
_NOE_completeness_stats.Distance_averaging_power 1.00
_NOE_completeness_stats.Completeness_cutoff 4.00
_NOE_completeness_stats.Completeness_cumulative_pct 44.8
_NOE_completeness_stats.Constraint_unexpanded_count 3205
_NOE_completeness_stats.Constraint_count 3205
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3394
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 750
_NOE_completeness_stats.Constraint_surplus_count 191
_NOE_completeness_stats.Constraint_observed_count 2264
_NOE_completeness_stats.Constraint_expected_count 3223
_NOE_completeness_stats.Constraint_matched_count 1443
_NOE_completeness_stats.Constraint_unmatched_count 821
_NOE_completeness_stats.Constraint_exp_nonobs_count 1780
_NOE_completeness_stats.Details
;
A detailed methodology description is available at:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html
Please note that the contributions in ambiguous restraints are considered
separate 'restraints' for the sets defined below.
The cut off for all statistics except those in the by-shell table is
given below by the above tag: _NOE_completeness_stats.Completeness_cutoff
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * Number of models
* 5 * Number of residues
* 6 * Number of atoms
* 7 * Standard set name of observable atom definitions
see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999).
* 8 * Observable atom(group)s
* 9 * Include intra residue restraints
* 10 * Surplus threshold for determining redundant restraints
* 11 * Power for averaging the distance over models
* 12 * Up to what distance are NOEs expected
* 13 * Cumulative completeness percentage
* 14 * Number of unexpanded restraints in restraint list.
* 15 * Number of restraints in restraint list. Set U
* 16 * Expected restraints based on criteria in list. Set V
Set V differs from set B only if intra residue restraints are analyzed.
* 17 * Exceptional restraints, i.e. with an unknown atom.Set E
* 18 * Not observable NOEs with e.g. hydroxyl Ser HG. Set O
Even though restraints with these atom types might have been observed they are
excluded from the analysis.
* 19 * Intra-residue restraints if not to be analyzed. Set I
* 20 * Surplus like double restraints. Set S
* 21 * Observed restraints. Set A = U - (E u O u I u S)
* 22 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 23 * Observed restraints matched to the expected. Set M = A n B
* 24 * Observed restraints that were not expected. Set C = A - M
* 25 * Expected restraints that were not observed. Set D = B - M
* 26 * This tag
Description of the tags in the class table:
* 1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts.
Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular.
* 2 * Observed restraints. Set A = U - (E u O u I u S)
* 3 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 4 * Observed restraints matched to the expected. Set M = A n B
* 5 * Completeness percentage
* 6 * Standard deviation from the average over the classes.
* 7 * Extra information
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the shell table.
The first row shows the lower limit of the shells requested and
The last row shows the total number of restraints over the shells.
* 1 * Description of the content of the row: edges, shell, or sums.
The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others.
* 2 * Lower limit of shell of expected restraints.
* 3 * Upper limit of shell of expected restraints.
* 4 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 5 * Observed restraints matched to the expected. Set M = A n B
* 6 * Matched restraints with experimental distance in shell 1
* 7 * Matched restraints with experimental distance in shell 2
* 8 * Matched restraints with experimental distance in shell 3
* 9 * Matched restraints with experimental distance in shell 4
* 10 * Matched restraints with experimental distance in shell 5
* 11 * Matched restraints with experimental distance in shell 6
* 12 * Matched restraints with experimental distance in shell 7
* 13 * Matched restraints with experimental distance in shell 8
* 14 * Matched restraints with experimental distance in shell 9
* 15 * Matched restraints overflowing the last shell
* 16 * Completeness percentage for this shell
* 17 * Completeness percentage up to upper limit of this shell
* 18 * Administrative tag
* 19 * Administrative tag
Description of the tags in the residue table:
* 1 * Chain identifier
* 2 * Residue number
* 3 * Residue name
* 4 * Observable atom(group)s for this residue.
* 5 * Observed restraints. Set A = U - (E u O u I u S)
* 6 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 7 * Observed restraints matched to the expected. Set M = A n B
* 8 * Completeness percentage
* 9 * Standard deviation from the average over the residues.
* 10 * Extra information
* 11 * Administrative tag
* 12 * Administrative tag
;
loop_
_NOE_completeness_class.Type
_NOE_completeness_class.Constraint_observed_count
_NOE_completeness_class.Constraint_expected_count
_NOE_completeness_class.Constraint_matched_count
_NOE_completeness_class.Completeness_cumulative_pct
_NOE_completeness_class.Std_dev
_NOE_completeness_class.Details
intraresidue 0 0 0 . . "no intras"
sequential 784 828 491 59.3 1.0 >sigma
medium-range 331 470 198 42.1 -0.4 .
long-range 1149 1925 754 39.2 -0.6 .
intermolecular 0 0 0 . . "no multimer"
stop_
loop_
_NOE_completeness_shell.Type
_NOE_completeness_shell.Shell_start
_NOE_completeness_shell.Shell_end
_NOE_completeness_shell.Constraint_expected_count
_NOE_completeness_shell.Constraint_matched_count
_NOE_completeness_shell.Matched_shell_1
_NOE_completeness_shell.Matched_shell_2
_NOE_completeness_shell.Matched_shell_3
_NOE_completeness_shell.Matched_shell_4
_NOE_completeness_shell.Matched_shell_5
_NOE_completeness_shell.Matched_shell_6
_NOE_completeness_shell.Matched_shell_7
_NOE_completeness_shell.Matched_shell_8
_NOE_completeness_shell.Matched_shell_9
_NOE_completeness_shell.Matched_shell_overflow
_NOE_completeness_shell.Completeness_shell_pct
_NOE_completeness_shell.Completeness_cumulative_pct
edges . . . . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . . . .
shell 0.00 2.00 80 62 0 15 27 14 5 1 0 0 . 0 77.5 77.5
shell 2.00 2.50 410 290 1 69 113 63 31 12 1 0 . 0 70.7 71.8
shell 2.50 3.00 535 292 0 18 103 90 60 18 3 0 . 0 54.6 62.8
shell 3.00 3.50 834 354 0 6 78 127 97 42 4 0 . 0 42.4 53.7
shell 3.50 4.00 1364 445 0 0 30 166 160 76 13 0 . 0 32.6 44.8
shell 4.00 4.50 2125 471 0 0 4 62 238 140 24 3 . 0 22.2 35.8
shell 4.50 5.00 2819 267 0 0 0 3 64 162 36 2 . 0 9.5 26.7
shell 5.00 5.50 3303 72 0 0 0 0 5 32 33 2 . 0 2.2 19.6
shell 5.50 6.00 3830 11 0 0 0 0 0 2 9 0 . 0 0.3 14.8
shell 6.00 6.50 4346 0 0 0 0 0 0 0 0 0 . 0 0.0 11.5
shell 6.50 7.00 4816 0 0 0 0 0 0 0 0 0 . 0 0.0 9.3
shell 7.00 7.50 5325 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 7.50 8.00 5820 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
shell 8.00 8.50 6358 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.50 9.00 6800 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
sums . . 48765 2264 1 108 355 525 660 485 123 7 . 0 . .
stop_
loop_
_NOE_completeness_comp.Entity_assembly_ID
_NOE_completeness_comp.Comp_index_ID
_NOE_completeness_comp.Comp_ID
_NOE_completeness_comp.Obs_atom_count
_NOE_completeness_comp.Constraint_observed_count
_NOE_completeness_comp.Constraint_expected_count
_NOE_completeness_comp.Constraint_matched_count
_NOE_completeness_comp.Completeness_cumulative_pct
_NOE_completeness_comp.Std_dev
_NOE_completeness_comp.Details
1 1 CYS 4 2 11 2 18.2 -1.6 >sigma
1 2 PHE 7 9 55 6 10.9 -2.0 >sigma
1 3 PRO 5 27 47 18 38.3 -0.4 .
1 4 GLY 3 15 27 9 33.3 -0.7 .
1 5 ASP 4 11 17 5 29.4 -0.9 .
1 6 THR 4 26 45 19 42.2 -0.2 .
1 7 ARG 7 31 37 20 54.1 0.5 .
1 8 ILE 6 56 67 31 46.3 0.1 .
1 9 LEU 7 60 61 33 54.1 0.5 .
1 10 VAL 5 39 63 25 39.7 -0.3 .
1 11 GLN 7 48 56 31 55.4 0.6 .
1 12 ILE 6 48 66 31 47.0 0.1 .
1 13 ASP 4 25 18 14 77.8 1.9 >sigma
1 14 GLY 3 18 12 9 75.0 1.8 >sigma
1 15 VAL 5 27 29 17 58.6 0.8 .
1 16 PRO 5 43 44 30 68.2 1.4 >sigma
1 17 GLN 7 33 39 24 61.5 1.0 .
1 18 LYS 7 34 44 19 43.2 -0.1 .
1 19 ILE 6 47 59 29 49.2 0.2 .
1 20 THR 4 40 38 28 73.7 1.7 >sigma
1 21 LEU 7 40 77 29 37.7 -0.4 .
1 22 ARG 7 20 37 14 37.8 -0.4 .
1 23 GLU 5 33 36 25 69.4 1.4 >sigma
1 24 LEU 7 36 85 23 27.1 -1.0 >sigma
1 25 TYR 6 25 51 16 31.4 -0.8 .
1 26 GLU 5 20 23 11 47.8 0.2 .
1 27 LEU 7 37 56 22 39.3 -0.3 .
1 28 PHE 7 46 74 27 36.5 -0.5 .
1 29 GLU 5 23 26 14 53.8 0.5 .
1 30 ASP 4 18 18 9 50.0 0.3 .
1 31 GLU 5 19 30 11 36.7 -0.5 .
1 32 ARG 7 17 38 11 28.9 -0.9 .
1 33 TYR 6 16 22 6 27.3 -1.0 >sigma
1 34 GLU 5 19 29 11 37.9 -0.4 .
1 35 ASN 6 20 18 12 66.7 1.3 >sigma
1 36 MET 6 14 12 7 58.3 0.8 .
1 37 VAL 5 31 36 18 50.0 0.3 .
1 38 TYR 6 32 52 18 34.6 -0.6 .
1 39 VAL 5 23 40 16 40.0 -0.3 .
1 40 ARG 7 51 70 31 44.3 -0.0 .
1 41 LYS 7 23 39 11 28.2 -1.0 .
1 42 LYS 7 11 16 7 43.8 -0.1 .
1 43 PRO 5 31 45 25 55.6 0.6 .
1 44 LYS 7 29 36 21 58.3 0.8 .
1 45 ARG 7 28 32 19 59.4 0.8 .
1 46 GLU 5 22 27 17 63.0 1.1 >sigma
1 47 ILE 6 48 77 32 41.6 -0.2 .
1 48 LYS 7 46 56 29 51.8 0.4 .
1 49 VAL 5 44 50 28 56.0 0.6 .
1 50 TYR 6 28 54 17 31.5 -0.8 .
1 51 SER 4 14 22 8 36.4 -0.5 .
1 52 ILE 6 36 63 25 39.7 -0.3 .
1 53 ASP 4 33 30 20 66.7 1.3 >sigma
1 54 LEU 7 21 28 11 39.3 -0.3 .
1 55 GLU 5 22 18 13 72.2 1.6 >sigma
1 56 THR 4 27 23 14 60.9 0.9 .
1 57 GLY 3 17 16 11 68.8 1.4 >sigma
1 58 LYS 7 27 29 17 58.6 0.8 .
1 59 VAL 5 20 31 15 48.4 0.2 .
1 60 VAL 5 32 28 21 75.0 1.8 >sigma
1 61 LEU 7 44 52 30 57.7 0.7 .
1 62 THR 4 34 29 21 72.4 1.6 >sigma
1 63 ASP 4 22 19 12 63.2 1.1 >sigma
1 64 ILE 6 39 69 22 31.9 -0.8 .
1 65 GLU 5 22 24 11 45.8 0.1 .
1 66 ASP 4 22 27 17 63.0 1.1 >sigma
1 67 VAL 5 47 59 23 39.0 -0.3 .
1 68 ILE 6 19 44 11 25.0 -1.2 >sigma
1 69 LYS 7 23 58 16 27.6 -1.0 >sigma
1 70 ALA 3 26 24 16 66.7 1.3 >sigma
1 71 PRO 5 21 21 13 61.9 1.0 .
1 72 ALA 3 19 23 13 56.5 0.7 .
1 73 THR 4 2 7 2 28.6 -0.9 .
1 74 ASP 4 6 11 3 27.3 -1.0 >sigma
1 75 HIS 6 25 19 13 68.4 1.4 >sigma
1 76 LEU 7 41 64 25 39.1 -0.3 .
1 77 ILE 6 56 64 35 54.7 0.6 .
1 78 ARG 7 36 58 25 43.1 -0.1 .
1 79 PHE 7 35 72 29 40.3 -0.3 .
1 80 GLU 5 42 33 23 69.7 1.4 >sigma
1 81 LEU 7 54 98 39 39.8 -0.3 .
1 82 GLU 5 31 42 24 57.1 0.7 .
1 83 ASP 4 17 34 12 35.3 -0.6 .
1 84 GLY 3 19 14 12 85.7 2.4 >sigma
1 85 ARG 7 35 88 22 25.0 -1.2 >sigma
1 86 SER 4 32 30 19 63.3 1.1 >sigma
1 87 PHE 7 36 66 28 42.4 -0.1 .
1 88 GLU 5 23 44 18 40.9 -0.2 .
1 89 THR 4 23 41 15 36.6 -0.5 .
1 90 THR 4 19 27 12 44.4 -0.0 .
1 91 VAL 5 49 61 31 50.8 0.3 .
1 92 ASP 4 4 17 2 11.8 -1.9 >sigma
1 93 HIS 6 6 20 3 15.0 -1.7 >sigma
1 94 PRO 5 7 22 5 22.7 -1.3 >sigma
1 95 VAL 5 12 43 10 23.3 -1.3 >sigma
1 96 LEU 7 40 57 30 52.6 0.5 .
1 97 VAL 5 49 57 31 54.4 0.6 .
1 98 TYR 6 31 39 19 48.7 0.2 .
1 99 GLU 5 22 31 16 51.6 0.4 .
1 100 ASN 6 13 21 8 38.1 -0.4 .
1 101 GLY 3 7 8 4 50.0 0.3 .
1 102 ARG 7 22 27 9 33.3 -0.7 .
1 103 PHE 7 30 33 18 54.5 0.6 .
1 104 ILE 6 33 49 23 46.9 0.1 .
1 105 GLU 5 15 23 13 56.5 0.7 .
1 106 LYS 7 29 58 20 34.5 -0.6 .
1 107 ARG 7 26 41 17 41.5 -0.2 .
1 108 ALA 3 36 41 23 56.1 0.7 .
1 109 PHE 7 28 43 22 51.2 0.4 .
1 110 GLU 5 22 32 15 46.9 0.1 .
1 111 VAL 5 35 57 21 36.8 -0.5 .
1 112 LYS 7 20 20 12 60.0 0.9 .
1 113 GLU 5 30 25 21 84.0 2.3 >sigma
1 114 GLY 3 19 15 10 66.7 1.3 >sigma
1 115 ASP 4 29 28 18 64.3 1.1 >sigma
1 116 LYS 7 40 57 23 40.4 -0.3 .
1 117 VAL 5 25 51 14 27.5 -1.0 >sigma
1 118 LEU 7 28 51 22 43.1 -0.1 .
1 119 VAL 5 30 51 21 41.2 -0.2 .
1 120 SER 4 21 35 16 45.7 0.0 .
1 121 GLU 5 14 24 9 37.5 -0.4 .
1 122 LEU 7 19 19 10 52.6 0.5 .
1 123 GLU 5 7 16 5 31.3 -0.8 .
1 124 LEU 7 21 35 13 37.1 -0.4 .
1 125 VAL 5 8 12 5 41.7 -0.2 .
1 126 GLU 5 2 10 2 20.0 -1.4 >sigma
1 127 GLN 7 1 9 1 11.1 -2.0 >sigma
1 128 SER 4 1 8 1 12.5 -1.9 >sigma
1 129 SER 4 0 8 0 0.0 -2.6 >sigma
1 130 SER 4 1 8 1 12.5 -1.9 >sigma
1 131 SER 4 1 8 1 12.5 -1.9 >sigma
1 132 GLN 7 1 9 1 11.1 -2.0 >sigma
1 133 ASP 4 5 11 5 45.5 0.0 .
1 134 ASN 6 11 20 7 35.0 -0.6 .
1 135 PRO 5 9 10 7 70.0 1.5 >sigma
1 136 LYS 7 8 8 5 62.5 1.0 >sigma
1 137 ASN 6 7 8 4 50.0 0.3 .
1 138 GLU 5 4 8 3 37.5 -0.4 .
1 139 ASN 6 4 9 3 33.3 -0.7 .
1 140 LEU 7 13 14 7 50.0 0.3 .
1 141 GLY 3 8 10 5 50.0 0.3 .
1 142 SER 4 7 10 4 40.0 -0.3 .
1 143 PRO 5 7 17 6 35.3 -0.6 .
1 144 GLU 5 3 8 2 25.0 -1.2 >sigma
1 145 HIS 6 11 14 5 35.7 -0.5 .
1 146 ASP 4 3 8 2 25.0 -1.2 >sigma
1 147 GLN 7 13 19 7 36.8 -0.5 .
1 148 LEU 7 36 51 23 45.1 0.0 .
1 149 LEU 7 38 71 26 36.6 -0.5 .
1 150 GLU 5 33 31 22 71.0 1.5 >sigma
1 151 ILE 6 67 81 46 56.8 0.7 .
1 152 LYS 7 29 33 21 63.6 1.1 >sigma
1 153 ASN 6 31 22 20 90.9 2.7 >sigma
1 154 ILE 6 52 61 38 62.3 1.0 >sigma
1 155 LYS 7 29 40 19 47.5 0.2 .
1 156 TYR 6 31 26 15 57.7 0.7 .
1 157 VAL 5 35 33 19 57.6 0.7 .
1 158 ARG 7 14 16 11 68.8 1.4 >sigma
1 159 ALA 3 23 28 18 64.3 1.1 >sigma
1 160 ASN 6 5 8 4 50.0 0.3 .
1 161 ASP 4 10 13 7 53.8 0.5 .
1 162 ASP 4 12 12 9 75.0 1.8 >sigma
1 163 PHE 7 39 49 23 46.9 0.1 .
1 164 VAL 5 34 39 22 56.4 0.7 .
1 165 PHE 7 27 65 16 24.6 -1.2 >sigma
1 166 SER 4 17 29 11 37.9 -0.4 .
1 167 LEU 7 19 65 10 15.4 -1.7 >sigma
1 168 ASN 6 23 24 9 37.5 -0.4 .
1 169 ALA 3 24 23 11 47.8 0.2 .
1 170 LYS 7 14 19 10 52.6 0.5 .
1 171 LYS 7 2 11 1 9.1 -2.1 >sigma
1 172 TYR 6 2 11 2 18.2 -1.6 >sigma
1 173 HIS 6 3 6 2 33.3 -0.7 .
1 174 ASN 6 0 13 0 0.0 -2.6 >sigma
1 175 VAL 5 22 39 14 35.9 -0.5 .
1 176 ILE 6 39 69 26 37.7 -0.4 .
1 177 ILE 6 58 69 35 50.7 0.3 .
1 178 ASN 6 30 43 19 44.2 -0.0 .
1 179 GLU 5 14 31 10 32.3 -0.7 .
1 180 ASN 6 38 39 15 38.5 -0.4 .
1 181 ILE 6 55 75 39 52.0 0.4 .
1 182 VAL 5 33 48 19 39.6 -0.3 .
1 183 THR 4 25 31 15 48.4 0.2 .
1 184 HIS 6 10 20 8 40.0 -0.3 .
1 185 GLN 7 0 3 0 0.0 -2.6 >sigma
stop_
save_
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