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 |
|
|
526388 |
2l73   |
17343 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l73
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 14
_NOE_completeness_stats.Residue_count 149
_NOE_completeness_stats.Total_atom_count 2315
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 819
_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 10.3
_NOE_completeness_stats.Constraint_unexpanded_count 524
_NOE_completeness_stats.Constraint_count 577
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1692
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 58
_NOE_completeness_stats.Constraint_surplus_count 7
_NOE_completeness_stats.Constraint_observed_count 512
_NOE_completeness_stats.Constraint_expected_count 1689
_NOE_completeness_stats.Constraint_matched_count 174
_NOE_completeness_stats.Constraint_unmatched_count 338
_NOE_completeness_stats.Constraint_exp_nonobs_count 1515
_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 161 635 77 12.1 0.6 .
medium-range 140 387 22 5.7 -1.0 >sigma
long-range 211 667 75 11.2 0.4 .
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 21 4 0 0 3 0 0 0 1 0 . 0 19.0 19.0
shell 2.00 2.50 136 23 0 0 15 0 0 0 6 0 . 2 16.9 17.2
shell 2.50 3.00 294 65 0 0 49 0 0 0 13 0 . 3 22.1 20.4
shell 3.00 3.50 476 34 0 0 3 1 1 0 17 0 . 12 7.1 13.6
shell 3.50 4.00 762 48 0 0 0 0 0 0 38 0 . 10 6.3 10.3
shell 4.00 4.50 1257 111 0 0 0 0 0 0 69 0 . 42 8.8 9.7
shell 4.50 5.00 1825 78 0 0 0 0 0 0 43 0 . 35 4.3 7.6
shell 5.00 5.50 2235 48 0 0 0 0 0 0 10 0 . 38 2.1 5.9
shell 5.50 6.00 2706 32 0 0 0 0 0 0 1 0 . 31 1.2 4.6
shell 6.00 6.50 3012 26 0 0 0 0 0 0 0 0 . 26 0.9 3.7
shell 6.50 7.00 3464 15 0 0 0 0 0 0 1 0 . 14 0.4 3.0
shell 7.00 7.50 3582 11 0 0 0 0 0 0 2 0 . 9 0.3 2.5
shell 7.50 8.00 4178 5 0 0 0 0 0 0 2 0 . 3 0.1 2.1
shell 8.00 8.50 4359 2 0 0 0 0 0 0 0 0 . 2 0.0 1.8
shell 8.50 9.00 4722 2 0 0 0 0 0 0 2 0 . 0 0.0 1.5
sums . . 33029 504 0 0 70 1 1 0 205 0 . 227 . .
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 7 ALA 3 0 3 0 0.0 -1.1 >sigma
1 8 GLY 3 0 6 0 0.0 -1.1 >sigma
1 9 PRO 5 0 6 0 0.0 -1.1 >sigma
1 10 ARG 7 0 11 0 0.0 -1.1 >sigma
1 11 TYR 6 0 21 0 0.0 -1.1 >sigma
1 12 PRO 5 0 38 0 0.0 -1.1 >sigma
1 13 VAL 5 22 30 7 23.3 1.8 >sigma
1 14 SER 4 9 24 7 29.2 2.5 >sigma
1 15 VAL 5 31 54 11 20.4 1.4 >sigma
1 16 GLN 7 12 17 3 17.6 1.1 >sigma
1 17 GLY 3 1 19 0 0.0 -1.1 >sigma
1 18 ALA 3 4 27 2 7.4 -0.2 .
1 19 ALA 3 5 26 3 11.5 0.3 .
1 20 LEU 7 19 63 8 12.7 0.5 .
1 21 VAL 5 12 46 5 10.9 0.2 .
1 22 GLN 7 8 42 4 9.5 0.1 .
1 23 ILE 6 12 30 0 0.0 -1.1 >sigma
1 24 LYS 7 2 12 0 0.0 -1.1 >sigma
1 25 ARG 7 2 7 1 14.3 0.7 .
1 26 LEU 7 8 11 2 18.2 1.1 >sigma
1 27 GLN 7 9 27 1 3.7 -0.6 .
1 28 THR 4 7 29 3 10.3 0.2 .
1 29 PHE 7 25 55 10 18.2 1.1 >sigma
1 30 ALA 3 12 28 2 7.1 -0.2 .
1 31 PHE 7 43 61 11 18.0 1.1 >sigma
1 32 SER 4 15 25 4 16.0 0.9 .
1 33 VAL 5 40 54 12 22.2 1.6 >sigma
1 34 ARG 7 10 29 5 17.2 1.0 >sigma
1 35 TRP 10 14 38 4 10.5 0.2 .
1 36 SER 4 6 15 2 13.3 0.5 .
1 37 ASP 4 5 8 3 37.5 3.5 >sigma
1 38 GLY 3 5 7 2 28.6 2.4 >sigma
1 39 SER 4 5 12 3 25.0 2.0 >sigma
1 40 ASP 4 3 14 0 0.0 -1.1 >sigma
1 41 THR 4 11 23 3 13.0 0.5 .
1 42 PHE 7 18 21 1 4.8 -0.5 .
1 43 VAL 5 26 44 6 13.6 0.6 .
1 44 ARG 7 3 23 1 4.3 -0.6 .
1 45 ARG 7 9 49 1 2.0 -0.8 .
1 46 SER 4 6 34 1 2.9 -0.7 .
1 47 TRP 10 9 22 4 18.2 1.1 >sigma
1 48 ASP 4 8 22 3 13.6 0.6 .
1 49 GLU 5 4 27 4 14.8 0.7 .
1 50 PHE 7 15 51 5 9.8 0.1 .
1 51 ARG 7 3 23 1 4.3 -0.6 .
1 52 GLN 7 2 17 1 5.9 -0.4 .
1 53 LEU 7 21 36 8 22.2 1.6 >sigma
1 54 LYS 7 6 34 3 8.8 -0.0 .
1 55 LYS 7 4 23 2 8.7 -0.0 .
1 56 THR 4 7 22 2 9.1 0.0 .
1 57 LEU 7 13 50 6 12.0 0.4 .
1 58 LYS 7 6 30 2 6.7 -0.3 .
1 59 GLU 5 6 18 4 22.2 1.6 >sigma
1 60 THR 4 5 14 2 14.3 0.7 .
1 61 PHE 7 20 40 7 17.5 1.1 >sigma
1 62 PRO 5 0 11 0 0.0 -1.1 >sigma
1 63 VAL 5 10 37 3 8.1 -0.1 .
1 64 GLU 5 4 23 4 17.4 1.0 >sigma
1 65 ALA 3 7 15 3 20.0 1.4 >sigma
1 66 GLY 3 4 11 2 18.2 1.1 >sigma
1 67 LEU 7 7 14 3 21.4 1.5 >sigma
1 68 LEU 7 3 16 2 12.5 0.4 .
1 69 ARG 7 5 18 1 5.6 -0.4 .
1 70 ARG 7 0 9 0 0.0 -1.1 >sigma
1 71 SER 4 0 16 0 0.0 -1.1 >sigma
1 72 ASP 4 2 9 1 11.1 0.3 .
1 73 ARG 7 1 11 1 9.1 0.0 .
1 74 VAL 5 6 32 0 0.0 -1.1 >sigma
1 75 LEU 7 13 50 8 16.0 0.9 .
1 76 PRO 5 0 16 0 0.0 -1.1 >sigma
1 77 LYS 7 0 8 0 0.0 -1.1 >sigma
1 78 LEU 7 8 32 3 9.4 0.1 .
1 79 LEU 7 7 16 2 12.5 0.4 .
1 80 ASP 4 2 11 1 9.1 0.0 .
1 81 ALA 3 4 16 1 6.3 -0.3 .
1 82 PRO 5 0 8 0 0.0 -1.1 >sigma
1 83 LEU 7 3 7 0 0.0 -1.1 >sigma
1 84 LEU 7 5 7 0 0.0 -1.1 >sigma
1 85 GLY 3 1 7 0 0.0 -1.1 >sigma
1 86 ARG 7 2 8 0 0.0 -1.1 >sigma
1 87 VAL 5 5 11 2 18.2 1.1 >sigma
1 88 GLY 3 3 13 2 15.4 0.8 .
1 89 ARG 7 0 15 0 0.0 -1.1 >sigma
1 90 THR 4 0 16 0 0.0 -1.1 >sigma
1 91 SER 4 0 16 0 0.0 -1.1 >sigma
1 92 ARG 7 1 22 0 0.0 -1.1 >sigma
1 93 GLY 3 6 21 2 9.5 0.1 .
1 94 LEU 7 9 24 2 8.3 -0.1 .
1 95 ALA 3 7 22 4 18.2 1.1 >sigma
1 96 ARG 7 7 29 2 6.9 -0.2 .
1 97 LEU 7 25 50 10 20.0 1.4 >sigma
1 98 GLN 7 10 22 2 9.1 0.0 .
1 99 LEU 7 16 34 3 8.8 -0.0 .
1 100 LEU 7 24 48 11 22.9 1.7 >sigma
1 101 GLU 5 8 36 3 8.3 -0.1 .
1 102 THR 4 6 19 2 10.5 0.2 .
1 103 TYR 6 4 49 2 4.1 -0.6 .
1 104 SER 4 8 28 2 7.1 -0.2 .
1 105 ARG 7 0 31 0 0.0 -1.1 >sigma
1 106 ARG 7 5 26 1 3.8 -0.6 .
1 107 LEU 7 15 45 5 11.1 0.3 .
1 108 LEU 7 17 38 4 10.5 0.2 .
1 109 ALA 3 6 13 3 23.1 1.7 >sigma
1 110 THR 4 5 27 2 7.4 -0.2 .
1 111 ALA 3 9 25 3 12.0 0.4 .
1 112 GLU 5 4 12 2 16.7 1.0 .
1 113 ARG 7 7 15 2 13.3 0.5 .
1 114 VAL 5 25 50 14 28.0 2.4 >sigma
1 115 ALA 3 8 30 4 13.3 0.5 .
1 116 ARG 7 6 24 2 8.3 -0.1 .
1 117 SER 4 6 19 1 5.3 -0.4 .
1 118 PRO 5 0 12 0 0.0 -1.1 >sigma
1 119 THR 4 1 21 1 4.8 -0.5 .
1 120 ILE 6 17 54 5 9.3 0.0 .
1 121 THR 4 6 22 2 9.1 0.0 .
1 122 GLY 3 6 10 2 20.0 1.4 >sigma
1 123 PHE 7 11 42 5 11.9 0.4 .
1 124 PHE 7 12 56 5 8.9 0.0 .
1 125 ALA 3 5 13 0 0.0 -1.1 >sigma
1 126 PRO 5 0 31 0 0.0 -1.1 >sigma
1 127 GLN 7 8 25 1 4.0 -0.6 .
1 128 PRO 5 0 17 0 0.0 -1.1 >sigma
1 129 LEU 7 6 18 2 11.1 0.3 .
1 130 ASP 4 5 28 4 14.3 0.7 .
1 131 LEU 7 7 28 3 10.7 0.2 .
1 132 GLU 5 6 16 2 12.5 0.4 .
1 133 PRO 5 0 11 0 0.0 -1.1 >sigma
1 134 ALA 3 3 9 0 0.0 -1.1 >sigma
1 135 LEU 7 3 12 0 0.0 -1.1 >sigma
1 136 PRO 5 0 11 0 0.0 -1.1 >sigma
1 137 PRO 5 0 8 0 0.0 -1.1 >sigma
1 138 GLY 3 0 6 0 0.0 -1.1 >sigma
1 139 SER 4 0 22 0 0.0 -1.1 >sigma
1 140 ARG 7 5 21 2 9.5 0.1 .
1 141 VAL 5 8 27 1 3.7 -0.6 .
1 142 ILE 6 14 32 4 12.5 0.4 .
1 143 LEU 7 7 17 0 0.0 -1.1 >sigma
1 144 PRO 5 0 12 0 0.0 -1.1 >sigma
1 145 THR 4 0 7 0 0.0 -1.1 >sigma
1 146 PRO 5 0 8 0 0.0 -1.1 >sigma
1 147 GLU 5 0 10 0 0.0 -1.1 >sigma
1 148 GLU 5 0 11 0 0.0 -1.1 >sigma
1 149 GLN 7 0 5 0 0.0 -1.1 >sigma
stop_
save_
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