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 |
|
|
481445 |
1ckr   |
4497 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1ckr
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 159
_NOE_completeness_stats.Total_atom_count 2241
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 788
_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 47.0
_NOE_completeness_stats.Constraint_unexpanded_count 3015
_NOE_completeness_stats.Constraint_count 3015
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2106
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 100
_NOE_completeness_stats.Constraint_intraresidue_count 176
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 2739
_NOE_completeness_stats.Constraint_expected_count 2106
_NOE_completeness_stats.Constraint_matched_count 989
_NOE_completeness_stats.Constraint_unmatched_count 1750
_NOE_completeness_stats.Constraint_exp_nonobs_count 1117
_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 884 535 344 64.3 1.0 >sigma
medium-range 496 335 125 37.3 -0.7 .
long-range 1359 1236 520 42.1 -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 20 17 0 0 2 0 8 0 0 6 . 1 85.0 85.0
shell 2.00 2.50 314 226 0 11 75 3 51 3 0 38 . 45 72.0 72.8
shell 2.50 3.00 381 200 0 1 44 2 41 7 0 50 . 55 52.5 62.0
shell 3.00 3.50 550 243 0 0 11 4 59 6 0 64 . 99 44.2 54.2
shell 3.50 4.00 841 303 0 0 2 1 48 15 0 78 . 159 36.0 47.0
shell 4.00 4.50 1386 470 0 0 1 2 37 44 0 132 . 254 33.9 41.8
shell 4.50 5.00 1895 389 0 0 0 0 4 12 0 97 . 276 20.5 34.3
shell 5.00 5.50 2239 289 0 0 1 0 0 1 0 37 . 250 12.9 28.0
shell 5.50 6.00 2620 222 0 0 0 0 0 1 0 15 . 206 8.5 23.0
shell 6.00 6.50 2833 150 0 0 1 0 3 0 0 3 . 143 5.3 19.2
shell 6.50 7.00 3231 85 0 0 0 0 0 0 0 1 . 84 2.6 15.9
shell 7.00 7.50 3536 62 0 0 0 0 4 1 0 7 . 50 1.8 13.4
shell 7.50 8.00 3905 27 0 0 1 0 0 0 0 3 . 23 0.7 11.3
shell 8.00 8.50 4005 16 0 0 0 0 0 0 0 1 . 15 0.4 9.7
shell 8.50 9.00 4314 14 0 0 1 0 0 0 0 2 . 11 0.3 8.5
sums . . 32070 2713 0 12 139 12 255 90 0 534 . 1,671 . .
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 SER 4 0 3 0 0.0 -2.1 >sigma
1 2 GLU 5 0 7 0 0.0 -2.1 >sigma
1 3 ASN 6 0 8 0 0.0 -2.1 >sigma
1 4 VAL 5 0 7 0 0.0 -2.1 >sigma
1 5 GLN 7 0 5 0 0.0 -2.1 >sigma
1 6 ASP 4 0 5 0 0.0 -2.1 >sigma
1 7 LEU 7 0 5 0 0.0 -2.1 >sigma
1 8 LEU 7 0 3 0 0.0 -2.1 >sigma
1 9 LEU 7 0 2 0 0.0 -2.1 >sigma
1 10 LEU 7 15 12 3 25.0 -1.0 .
1 11 ASP 4 13 11 4 36.4 -0.4 .
1 12 VAL 5 66 31 24 77.4 1.5 >sigma
1 13 THR 4 54 38 21 55.3 0.4 .
1 14 PRO 5 28 16 9 56.3 0.5 .
1 15 LEU 7 39 40 12 30.0 -0.7 .
1 16 SER 4 36 29 13 44.8 -0.0 .
1 17 LEU 7 63 69 25 36.2 -0.4 .
1 18 GLY 3 46 28 17 60.7 0.7 .
1 19 ILE 6 76 63 36 57.1 0.5 .
1 20 GLU 5 23 38 11 28.9 -0.8 .
1 21 THR 4 29 33 14 42.4 -0.2 .
1 22 ALA 3 23 18 9 50.0 0.2 .
1 23 GLY 3 9 7 3 42.9 -0.1 .
1 24 GLY 3 17 13 7 53.8 0.4 .
1 25 VAL 5 41 32 18 56.3 0.5 .
1 26 MET 6 55 53 21 39.6 -0.3 .
1 27 THR 4 32 31 9 29.0 -0.8 .
1 28 VAL 5 50 39 21 53.8 0.4 .
1 29 LEU 7 85 54 25 46.3 0.0 .
1 30 ILE 6 85 74 33 44.6 -0.1 .
1 31 LYS 7 38 44 12 27.3 -0.9 .
1 32 ARG 7 32 22 11 50.0 0.2 .
1 33 ASN 6 36 25 15 60.0 0.7 .
1 34 THR 4 58 37 19 51.4 0.3 .
1 35 THR 4 42 17 12 70.6 1.2 >sigma
1 36 ILE 6 97 57 42 73.7 1.3 >sigma
1 37 PRO 5 38 24 19 79.2 1.6 >sigma
1 38 THR 4 61 27 19 70.4 1.1 >sigma
1 39 LYS 7 51 23 15 65.2 0.9 .
1 40 GLN 7 42 37 13 35.1 -0.5 .
1 41 THR 4 39 19 11 57.9 0.6 .
1 42 GLN 7 46 30 16 53.3 0.4 .
1 43 THR 4 51 19 14 73.7 1.3 >sigma
1 44 PHE 7 43 50 20 40.0 -0.3 .
1 45 THR 4 50 33 14 42.4 -0.2 .
1 46 THR 4 56 42 19 45.2 -0.0 .
1 47 TYR 6 15 24 7 29.2 -0.8 .
1 48 SER 4 24 15 7 46.7 0.0 .
1 49 ASP 4 17 21 9 42.9 -0.1 .
1 50 ASN 6 20 21 8 38.1 -0.4 .
1 51 GLN 7 20 28 2 7.1 -1.8 >sigma
1 52 PRO 5 16 30 4 13.3 -1.5 >sigma
1 53 GLY 3 37 21 15 71.4 1.2 >sigma
1 54 VAL 5 40 44 23 52.3 0.3 .
1 55 LEU 7 39 23 14 60.9 0.7 .
1 56 ILE 6 78 53 31 58.5 0.6 .
1 57 GLN 7 29 40 12 30.0 -0.7 .
1 58 VAL 5 67 51 25 49.0 0.2 .
1 59 TYR 6 35 49 12 24.5 -1.0 .
1 60 GLU 5 41 45 22 48.9 0.1 .
1 61 GLY 3 37 19 10 52.6 0.3 .
1 62 GLU 5 15 33 2 6.1 -1.9 >sigma
1 63 ARG 7 27 42 7 16.7 -1.4 >sigma
1 64 ALA 3 32 28 10 35.7 -0.5 .
1 65 MET 6 52 55 17 30.9 -0.7 .
1 66 THR 4 32 19 10 52.6 0.3 .
1 67 LYS 7 31 38 12 31.6 -0.7 .
1 68 ASP 4 16 11 7 63.6 0.8 .
1 69 ASN 6 22 20 5 25.0 -1.0 .
1 70 ASN 6 21 17 9 52.9 0.3 .
1 71 LEU 7 32 25 12 48.0 0.1 .
1 72 LEU 7 36 45 20 44.4 -0.1 .
1 73 GLY 3 37 19 14 73.7 1.3 >sigma
1 74 LYS 7 44 38 20 52.6 0.3 .
1 75 PHE 7 72 54 33 61.1 0.7 .
1 76 GLU 5 35 15 12 80.0 1.6 >sigma
1 77 LEU 7 67 61 30 49.2 0.2 .
1 78 THR 4 47 24 20 83.3 1.8 >sigma
1 79 GLY 3 21 12 7 58.3 0.6 .
1 80 ILE 6 57 57 20 35.1 -0.5 .
1 81 PRO 5 19 27 10 37.0 -0.4 .
1 82 PRO 5 22 23 9 39.1 -0.3 .
1 83 ALA 3 18 16 6 37.5 -0.4 .
1 84 PRO 5 16 11 8 72.7 1.3 >sigma
1 85 ARG 7 27 25 8 32.0 -0.6 .
1 86 GLY 3 19 13 8 61.5 0.7 .
1 87 VAL 5 26 16 14 87.5 1.9 >sigma
1 88 PRO 5 29 49 14 28.6 -0.8 .
1 89 GLN 7 33 27 12 44.4 -0.1 .
1 90 ILE 6 86 55 29 52.7 0.3 .
1 91 GLU 5 62 38 22 57.9 0.6 .
1 92 VAL 5 63 47 24 51.1 0.2 .
1 93 THR 4 53 31 16 51.6 0.3 .
1 94 PHE 7 53 67 21 31.3 -0.7 .
1 95 ASP 4 51 22 15 68.2 1.0 >sigma
1 96 ILE 6 98 66 45 68.2 1.0 >sigma
1 97 ASP 4 21 19 9 47.4 0.1 .
1 98 ALA 3 30 21 19 90.5 2.1 >sigma
1 99 ASN 6 22 15 9 60.0 0.7 .
1 100 GLY 3 32 17 11 64.7 0.9 .
1 101 ILE 6 70 44 28 63.6 0.8 .
1 102 LEU 7 79 67 32 47.8 0.1 .
1 103 ASN 6 43 18 12 66.7 1.0 .
1 104 VAL 5 81 51 33 64.7 0.9 .
1 105 SER 4 59 27 18 66.7 1.0 .
1 106 ALA 3 60 34 26 76.5 1.4 >sigma
1 107 VAL 5 84 49 33 67.3 1.0 >sigma
1 108 ASP 4 38 34 14 41.2 -0.2 .
1 109 LYS 7 46 33 15 45.5 -0.0 .
1 110 SER 4 26 15 9 60.0 0.7 .
1 111 THR 4 42 28 17 60.7 0.7 .
1 112 GLY 3 31 12 10 83.3 1.8 >sigma
1 113 LYS 7 65 39 20 51.3 0.3 .
1 114 GLU 5 54 28 19 67.9 1.0 >sigma
1 115 ASN 6 39 25 14 56.0 0.5 .
1 116 LYS 7 51 24 13 54.2 0.4 .
1 117 ILE 6 76 40 27 67.5 1.0 >sigma
1 118 THR 4 42 15 10 66.7 1.0 .
1 119 ILE 6 85 61 31 50.8 0.2 .
1 120 THR 4 41 15 11 73.3 1.3 >sigma
1 121 ASN 6 36 21 12 57.1 0.5 .
1 122 ASP 4 20 6 3 50.0 0.2 .
1 123 LYS 7 14 7 4 57.1 0.5 .
1 124 GLY 3 12 3 2 66.7 1.0 .
1 125 ARG 7 12 15 1 6.7 -1.8 >sigma
1 126 LEU 7 19 10 4 40.0 -0.3 .
1 127 SER 4 20 8 5 62.5 0.8 .
1 128 LYS 7 20 11 4 36.4 -0.4 .
1 129 GLU 5 11 23 5 21.7 -1.1 >sigma
1 130 ASP 4 17 12 7 58.3 0.6 .
1 131 ILE 6 17 6 4 66.7 1.0 .
1 132 GLU 5 19 10 6 60.0 0.7 .
1 133 ARG 7 16 24 10 41.7 -0.2 .
1 134 MET 6 11 14 7 50.0 0.2 .
1 135 VAL 5 24 8 5 62.5 0.8 .
1 136 GLN 7 29 22 7 31.8 -0.6 .
1 137 GLU 5 17 26 9 34.6 -0.5 .
1 138 ALA 3 21 12 8 66.7 1.0 .
1 139 GLU 5 29 9 6 66.7 1.0 .
1 140 LYS 7 11 17 6 35.3 -0.5 .
1 141 TYR 6 28 23 10 43.5 -0.1 .
1 142 LYS 7 32 15 10 66.7 1.0 .
1 143 ALA 3 16 11 7 63.6 0.8 .
1 144 GLU 5 16 21 5 23.8 -1.0 >sigma
1 145 ASP 4 34 12 7 58.3 0.6 .
1 146 GLU 5 25 16 6 37.5 -0.4 .
1 147 LYS 7 26 36 7 19.4 -1.2 >sigma
1 148 GLN 7 34 28 10 35.7 -0.5 .
1 149 ARG 7 28 18 5 27.8 -0.8 .
1 150 ASP 4 20 8 4 50.0 0.2 .
1 151 LYS 7 9 4 2 50.0 0.2 .
1 152 VAL 5 6 4 0 0.0 -2.1 >sigma
1 153 SER 4 2 18 1 5.6 -1.9 >sigma
1 154 SER 4 2 13 1 7.7 -1.8 >sigma
1 155 LYS 7 6 17 0 0.0 -2.1 >sigma
1 156 ASN 6 14 25 4 16.0 -1.4 >sigma
1 157 SER 4 25 24 6 25.0 -1.0 .
1 158 LEU 7 12 14 3 21.4 -1.1 >sigma
stop_
save_
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