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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565915 |
2lw7   |
18612 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lw7
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 170
_NOE_completeness_stats.Total_atom_count 2799
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 985
_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 38.9
_NOE_completeness_stats.Constraint_unexpanded_count 1783
_NOE_completeness_stats.Constraint_count 1791
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1977
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 156
_NOE_completeness_stats.Constraint_intraresidue_count 202
_NOE_completeness_stats.Constraint_surplus_count 32
_NOE_completeness_stats.Constraint_observed_count 1401
_NOE_completeness_stats.Constraint_expected_count 1955
_NOE_completeness_stats.Constraint_matched_count 761
_NOE_completeness_stats.Constraint_unmatched_count 640
_NOE_completeness_stats.Constraint_exp_nonobs_count 1194
_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 490 786 361 45.9 1.0 .
medium-range 405 446 165 37.0 -0.2 .
long-range 506 723 235 32.5 -0.8 .
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 9 7 0 0 0 0 0 0 2 1 . 4 77.8 77.8
shell 2.00 2.50 116 76 0 2 0 1 0 1 34 7 . 31 65.5 66.4
shell 2.50 3.00 401 231 0 37 0 1 0 6 59 8 . 120 57.6 59.7
shell 3.00 3.50 519 186 0 0 1 3 1 2 43 11 . 125 35.8 47.8
shell 3.50 4.00 910 261 0 0 0 3 1 3 108 10 . 136 28.7 38.9
shell 4.00 4.50 1394 229 0 0 0 0 0 0 61 3 . 165 16.4 29.6
shell 4.50 5.00 2019 154 0 0 0 0 0 0 23 1 . 130 7.6 21.3
shell 5.00 5.50 2794 122 0 0 0 0 0 0 3 4 . 115 4.4 15.5
shell 5.50 6.00 3309 71 0 0 0 0 0 0 0 0 . 71 2.1 11.7
shell 6.00 6.50 3388 27 0 0 0 0 0 0 0 0 . 27 0.8 9.2
shell 6.50 7.00 3678 22 0 0 0 0 0 0 0 0 . 22 0.6 7.5
shell 7.00 7.50 4013 11 0 0 0 0 0 0 0 0 . 11 0.3 6.2
shell 7.50 8.00 4553 3 0 0 0 0 0 0 0 0 . 3 0.1 5.2
shell 8.00 8.50 4551 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.50 9.00 4716 1 0 0 0 0 0 0 0 0 . 1 0.0 3.9
sums . . 36370 1401 0 39 1 8 2 12 333 45 . 961 . .
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 ALA 3 6 4 3 75.0 1.7 >sigma
1 2 GLU 5 8 9 6 66.7 1.3 >sigma
1 3 ARG 7 25 20 13 65.0 1.2 >sigma
1 4 ALA 3 16 17 11 64.7 1.2 >sigma
1 5 ALA 3 14 15 11 73.3 1.6 >sigma
1 6 LEU 7 43 53 30 56.6 0.9 .
1 7 GLU 5 31 36 19 52.8 0.7 .
1 8 GLU 5 25 19 13 68.4 1.4 >sigma
1 9 LEU 7 28 38 17 44.7 0.3 .
1 10 VAL 5 49 60 32 53.3 0.7 .
1 11 LYS 7 19 16 11 68.8 1.4 >sigma
1 12 LEU 7 26 21 16 76.2 1.7 >sigma
1 13 GLN 7 41 43 22 51.2 0.6 .
1 14 GLY 3 14 21 12 57.1 0.9 .
1 15 GLU 5 16 14 10 71.4 1.5 >sigma
1 16 ARG 7 19 19 12 63.2 1.1 >sigma
1 17 VAL 5 49 57 30 52.6 0.7 .
1 18 ARG 7 23 19 14 73.7 1.6 >sigma
1 19 GLY 3 17 13 8 61.5 1.1 >sigma
1 20 LEU 7 60 64 26 40.6 0.2 .
1 21 LYS 7 35 42 20 47.6 0.5 .
1 22 GLN 7 11 15 8 53.3 0.7 .
1 23 GLN 7 19 17 6 35.3 -0.1 .
1 24 LYS 7 13 30 5 16.7 -0.9 .
1 25 ALA 3 24 13 7 53.8 0.7 .
1 26 SER 4 19 30 11 36.7 -0.0 .
1 27 ALA 3 17 19 14 73.7 1.6 >sigma
1 28 GLU 5 14 17 11 64.7 1.2 >sigma
1 29 LEU 7 46 38 18 47.4 0.5 .
1 30 ILE 6 76 73 43 58.9 1.0 .
1 31 GLU 5 22 19 13 68.4 1.4 >sigma
1 32 GLU 5 22 20 11 55.0 0.8 .
1 33 GLU 5 29 41 18 43.9 0.3 .
1 34 VAL 5 49 35 22 62.9 1.1 >sigma
1 35 ALA 3 25 21 16 76.2 1.7 >sigma
1 36 LYS 7 34 30 16 53.3 0.7 .
1 37 LEU 7 49 56 27 48.2 0.5 .
1 38 LEU 7 35 28 17 60.7 1.0 >sigma
1 39 LYS 7 22 17 11 64.7 1.2 >sigma
1 40 LEU 7 48 61 27 44.3 0.3 .
1 41 LYS 7 38 39 24 61.5 1.1 >sigma
1 42 ALA 3 12 13 9 69.2 1.4 >sigma
1 43 GLN 7 18 20 10 50.0 0.6 .
1 44 LEU 7 37 50 24 48.0 0.5 .
1 45 GLY 3 9 9 4 44.4 0.3 .
1 46 PRO 5 4 7 2 28.6 -0.4 .
1 47 ASP 4 3 6 2 33.3 -0.2 .
1 48 GLU 5 8 8 7 87.5 2.2 >sigma
1 49 SER 4 5 9 5 55.6 0.8 .
1 50 LYS 7 2 9 2 22.2 -0.6 .
1 51 GLN 7 3 9 3 33.3 -0.2 .
1 52 LYS 7 4 10 3 30.0 -0.3 .
1 53 PHE 7 3 7 1 14.3 -1.0 .
1 54 VAL 5 8 6 3 50.0 0.6 .
1 55 LEU 7 9 9 5 55.6 0.8 .
1 56 LYS 7 5 9 3 33.3 -0.2 .
1 57 THR 4 0 9 0 0.0 -1.6 >sigma
1 58 PRO 5 0 8 0 0.0 -1.6 >sigma
1 59 LYS 7 3 8 2 25.0 -0.5 .
1 60 ALA 3 5 10 4 40.0 0.1 .
1 61 LEU 7 6 9 3 33.3 -0.2 .
1 62 GLU 5 4 8 1 12.5 -1.1 >sigma
1 63 GLU 5 0 8 0 0.0 -1.6 >sigma
1 64 LYS 7 3 9 1 11.1 -1.1 >sigma
1 65 ILE 6 12 10 6 60.0 1.0 >sigma
1 66 ARG 7 13 10 8 80.0 1.9 >sigma
1 67 THR 4 9 9 7 77.8 1.8 >sigma
1 68 THR 4 11 9 7 77.8 1.8 >sigma
1 69 GLU 5 13 11 8 72.7 1.6 >sigma
1 70 THR 4 33 25 12 48.0 0.5 .
1 71 GLN 7 13 25 8 32.0 -0.2 .
1 72 VAL 5 35 51 19 37.3 0.0 .
1 73 LEU 7 20 45 13 28.9 -0.3 .
1 74 VAL 5 31 49 19 38.8 0.1 .
1 75 ALA 3 16 24 12 50.0 0.6 .
1 76 SER 4 13 15 8 53.3 0.7 .
1 77 ALA 3 9 11 4 36.4 -0.0 .
1 78 GLN 7 1 8 1 12.5 -1.1 >sigma
1 79 LYS 7 0 10 0 0.0 -1.6 >sigma
1 80 LYS 7 0 10 0 0.0 -1.6 >sigma
1 81 LEU 7 0 9 0 0.0 -1.6 >sigma
1 82 LEU 7 0 13 0 0.0 -1.6 >sigma
1 83 GLU 5 0 12 0 0.0 -1.6 >sigma
1 84 GLU 5 0 14 0 0.0 -1.6 >sigma
1 85 ARG 7 19 25 8 32.0 -0.2 .
1 86 LEU 7 15 18 6 33.3 -0.2 .
1 87 LYS 7 5 15 3 20.0 -0.7 .
1 88 LEU 7 28 43 17 39.5 0.1 .
1 89 VAL 5 31 44 21 47.7 0.5 .
1 90 SER 4 18 17 8 47.1 0.4 .
1 91 GLU 5 6 14 3 21.4 -0.7 .
1 92 LEU 7 39 55 19 34.5 -0.1 .
1 93 GLN 7 20 29 11 37.9 0.0 .
1 94 ASP 4 9 14 6 42.9 0.3 .
1 95 ALA 3 24 16 8 50.0 0.6 .
1 96 GLY 3 8 26 6 23.1 -0.6 .
1 97 ILE 6 48 62 19 30.6 -0.3 .
1 98 LYS 7 36 20 12 60.0 1.0 >sigma
1 99 ALA 3 29 32 13 40.6 0.2 .
1 100 GLU 5 18 18 9 50.0 0.6 .
1 101 LEU 7 24 28 9 32.1 -0.2 .
1 102 LEU 7 8 22 5 22.7 -0.6 .
1 103 TYR 6 12 9 6 66.7 1.3 >sigma
1 104 LYS 7 1 9 1 11.1 -1.1 >sigma
1 105 LYS 7 0 8 0 0.0 -1.6 >sigma
1 106 ASN 6 0 9 0 0.0 -1.6 >sigma
1 107 PRO 5 0 8 0 0.0 -1.6 >sigma
1 108 LYS 7 0 10 0 0.0 -1.6 >sigma
1 109 LEU 7 12 22 3 13.6 -1.0 >sigma
1 110 LEU 7 8 13 5 38.5 0.1 .
1 111 ASN 6 7 12 4 33.3 -0.2 .
1 112 GLN 7 9 24 5 20.8 -0.7 .
1 113 LEU 7 15 29 5 17.2 -0.9 .
1 114 GLN 7 18 17 8 47.1 0.4 .
1 115 TYR 6 12 29 8 27.6 -0.4 .
1 116 CYS 4 19 24 10 41.7 0.2 .
1 117 GLU 5 11 15 6 40.0 0.1 .
1 118 GLU 5 6 12 3 25.0 -0.5 .
1 119 ALA 3 10 17 6 35.3 -0.1 .
1 120 GLY 3 6 11 4 36.4 -0.0 .
1 121 ILE 6 10 15 1 6.7 -1.3 >sigma
1 122 PRO 5 0 24 0 0.0 -1.6 >sigma
1 123 LEU 7 30 45 15 33.3 -0.2 .
1 124 VAL 5 30 64 17 26.6 -0.4 .
1 125 ALA 3 23 38 14 36.8 0.0 .
1 126 ILE 6 29 50 16 32.0 -0.2 .
1 127 ILE 6 21 54 8 14.8 -1.0 .
1 128 GLY 3 0 11 0 0.0 -1.6 >sigma
1 129 GLU 5 1 16 1 6.3 -1.3 >sigma
1 130 GLN 7 9 11 3 27.3 -0.4 .
1 131 GLU 5 13 15 5 33.3 -0.2 .
1 132 LEU 7 9 33 7 21.2 -0.7 .
1 133 LYS 7 16 14 8 57.1 0.9 .
1 134 ASP 4 11 12 4 33.3 -0.2 .
1 135 GLY 3 5 11 2 18.2 -0.8 .
1 136 VAL 5 36 19 8 42.1 0.2 .
1 137 ILE 6 50 67 30 44.8 0.3 .
1 138 LYS 7 27 29 11 37.9 0.0 .
1 139 LEU 7 43 67 24 35.8 -0.0 .
1 140 ARG 7 24 48 14 29.2 -0.3 .
1 141 SER 4 0 26 0 0.0 -1.6 >sigma
1 142 VAL 5 18 29 6 20.7 -0.7 .
1 143 THR 4 5 13 5 38.5 0.1 .
1 144 SER 4 3 10 3 30.0 -0.3 .
1 145 ARG 7 5 17 5 29.4 -0.3 .
1 146 GLU 5 6 18 6 33.3 -0.2 .
1 147 GLU 5 17 18 11 61.1 1.1 >sigma
1 148 VAL 5 19 23 10 43.5 0.3 .
1 149 ASP 4 18 10 9 90.0 2.3 >sigma
1 150 VAL 5 35 58 20 34.5 -0.1 .
1 151 ARG 7 21 17 9 52.9 0.7 .
1 152 ARG 7 24 37 16 43.2 0.3 .
1 153 GLU 5 13 16 10 62.5 1.1 >sigma
1 154 ASP 4 17 23 10 43.5 0.3 .
1 155 LEU 7 31 75 21 28.0 -0.4 .
1 156 VAL 5 24 46 14 30.4 -0.3 .
1 157 GLU 5 8 18 5 27.8 -0.4 .
1 158 GLU 5 2 23 1 4.3 -1.4 >sigma
1 159 ILE 6 37 65 20 30.8 -0.3 .
1 160 LYS 7 15 26 5 19.2 -0.8 .
1 161 ARG 7 2 12 2 16.7 -0.9 .
1 162 ARG 7 6 13 2 15.4 -0.9 .
1 163 THR 4 0 13 0 0.0 -1.6 >sigma
1 164 GLY 3 1 6 0 0.0 -1.6 >sigma
1 165 GLN 7 1 6 0 0.0 -1.6 >sigma
1 166 PRO 5 0 7 0 0.0 -1.6 >sigma
1 167 LEU 7 0 7 0 0.0 -1.6 >sigma
1 168 SER 4 0 8 0 0.0 -1.6 >sigma
1 169 ILE 6 0 8 0 0.0 -1.6 >sigma
1 170 SER 4 0 4 0 0.0 -1.6 >sigma
stop_
save_
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