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 |
|
|
639988 |
6i9f   |
18632 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6i9f
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 156
_NOE_completeness_stats.Total_atom_count 2599
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 883
_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 52.2
_NOE_completeness_stats.Constraint_unexpanded_count 3424
_NOE_completeness_stats.Constraint_count 5225
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2589
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 164
_NOE_completeness_stats.Constraint_intraresidue_count 1282
_NOE_completeness_stats.Constraint_surplus_count 554
_NOE_completeness_stats.Constraint_observed_count 3225
_NOE_completeness_stats.Constraint_expected_count 2231
_NOE_completeness_stats.Constraint_matched_count 1165
_NOE_completeness_stats.Constraint_unmatched_count 2060
_NOE_completeness_stats.Constraint_exp_nonobs_count 1066
_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 869 610 431 70.7 1.0 .
medium-range 625 343 174 50.7 -0.3 .
long-range 1731 1278 560 43.8 -0.7 .
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 19 0 3 10 3 3 0 0 0 . 0 95.0 95.0
shell 2.00 2.50 257 205 1 16 75 68 30 9 5 0 . 1 79.8 80.9
shell 2.50 3.00 370 221 0 11 49 65 57 31 6 1 . 1 59.7 68.8
shell 3.00 3.50 604 308 1 6 41 70 82 64 28 13 . 3 51.0 60.2
shell 3.50 4.00 980 412 0 9 27 80 106 102 58 18 . 12 42.0 52.2
shell 4.00 4.50 1571 478 0 6 12 47 108 118 84 61 . 42 30.4 43.2
shell 4.50 5.00 2185 385 0 2 7 47 57 83 71 53 . 65 17.6 33.9
shell 5.00 5.50 2523 295 0 3 1 29 55 65 45 55 . 42 11.7 27.3
shell 5.50 6.00 2980 221 0 0 5 21 39 47 32 33 . 44 7.4 22.1
shell 6.00 6.50 3333 174 0 0 2 13 23 40 28 20 . 48 5.2 18.3
shell 6.50 7.00 3654 148 0 0 0 8 23 34 22 26 . 35 4.1 15.5
shell 7.00 7.50 4139 109 0 0 0 6 14 21 16 18 . 34 2.6 13.2
shell 7.50 8.00 4413 83 0 0 0 3 7 17 10 17 . 29 1.9 11.3
shell 8.00 8.50 4816 47 0 0 0 0 1 11 15 7 . 13 1.0 9.8
shell 8.50 9.00 5212 35 0 0 0 0 0 5 5 7 . 18 0.7 8.5
sums . . 37057 3140 2 56 229 460 605 647 425 329 . 387 . .
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 MET 6 1 4 0 0.0 -2.7 >sigma
1 2 ARG 7 1 8 0 0.0 -2.7 >sigma
1 3 GLY 3 0 7 0 0.0 -2.7 >sigma
1 4 SER 4 0 7 0 0.0 -2.7 >sigma
1 5 HIS 6 0 8 0 0.0 -2.7 >sigma
1 6 HIS 6 0 8 0 0.0 -2.7 >sigma
1 7 HIS 6 1 7 0 0.0 -2.7 >sigma
1 8 HIS 6 0 7 0 0.0 -2.7 >sigma
1 9 HIS 6 0 7 0 0.0 -2.7 >sigma
1 10 HIS 6 2 5 0 0.0 -2.7 >sigma
1 11 GLY 3 3 5 1 20.0 -1.7 >sigma
1 12 SER 4 17 9 6 66.7 0.7 .
1 13 LYS 7 28 16 7 43.8 -0.4 .
1 14 THR 4 20 11 7 63.6 0.6 .
1 15 LEU 7 75 63 23 36.5 -0.8 .
1 16 PRO 5 25 29 14 48.3 -0.2 .
1 17 ASP 4 19 16 13 81.3 1.5 >sigma
1 18 LYS 7 23 20 9 45.0 -0.4 .
1 19 PHE 7 56 62 22 35.5 -0.9 .
1 20 LEU 7 75 48 33 68.8 0.8 .
1 21 GLY 3 27 13 10 76.9 1.2 >sigma
1 22 THR 4 37 26 16 61.5 0.5 .
1 23 PHE 7 66 63 19 30.2 -1.1 >sigma
1 24 LYS 7 64 38 21 55.3 0.1 .
1 25 LEU 7 63 43 21 48.8 -0.2 .
1 26 GLU 5 42 27 16 59.3 0.3 .
1 27 ARG 7 35 27 18 66.7 0.7 .
1 28 ASP 4 16 26 9 34.6 -0.9 .
1 29 GLU 5 20 20 7 35.0 -0.9 .
1 30 ASN 6 33 26 15 57.7 0.3 .
1 31 PHE 7 55 54 23 42.6 -0.5 .
1 32 ASP 4 19 24 10 41.7 -0.6 .
1 33 GLU 5 42 28 18 64.3 0.6 .
1 34 TYR 6 73 59 26 44.1 -0.4 .
1 35 LEU 7 113 75 47 62.7 0.5 .
1 36 LYS 7 49 35 19 54.3 0.1 .
1 37 ALA 3 56 30 20 66.7 0.7 .
1 38 ARG 7 64 55 31 56.4 0.2 .
1 39 GLY 3 25 9 6 66.7 0.7 .
1 40 TYR 6 64 51 30 58.8 0.3 .
1 41 GLY 3 5 8 3 37.5 -0.8 .
1 42 TRP 10 35 28 12 42.9 -0.5 .
1 43 ILE 6 40 27 16 59.3 0.3 .
1 44 MET 6 52 43 27 62.8 0.5 .
1 45 ARG 7 57 56 23 41.1 -0.6 .
1 46 GLN 7 62 21 11 52.4 -0.0 .
1 47 VAL 5 62 34 20 58.8 0.3 .
1 48 ILE 6 75 52 36 69.2 0.9 .
1 49 LYS 7 42 44 21 47.7 -0.2 .
1 50 LEU 7 32 15 10 66.7 0.7 .
1 51 ALA 3 37 22 13 59.1 0.3 .
1 52 GLY 3 21 11 8 72.7 1.0 >sigma
1 53 VAL 5 55 35 16 45.7 -0.3 .
1 54 THR 4 53 29 13 44.8 -0.4 .
1 55 LYS 7 53 62 18 29.0 -1.2 >sigma
1 56 LYS 7 44 32 11 34.4 -0.9 .
1 57 PHE 7 64 61 26 42.6 -0.5 .
1 58 ARG 7 41 23 16 69.6 0.9 .
1 59 ASN 6 29 18 10 55.6 0.2 .
1 60 ALA 3 45 34 20 58.8 0.3 .
1 61 ALA 3 21 12 8 66.7 0.7 .
1 62 SER 4 16 10 7 70.0 0.9 .
1 63 GLY 3 10 9 7 77.8 1.3 >sigma
1 64 LYS 7 28 16 8 50.0 -0.1 .
1 65 PRO 5 13 11 7 63.6 0.6 .
1 66 ASP 4 14 10 6 60.0 0.4 .
1 67 ARG 7 44 23 12 52.2 -0.0 .
1 68 TYR 6 48 49 17 34.7 -0.9 .
1 69 ASP 4 42 29 18 62.1 0.5 .
1 70 MET 6 102 56 35 62.5 0.5 .
1 71 GLU 5 33 23 10 43.5 -0.5 .
1 72 ASN 6 53 32 19 59.4 0.3 .
1 73 LEU 7 55 24 14 58.3 0.3 .
1 74 THR 4 61 33 23 69.7 0.9 .
1 75 THR 4 36 17 14 82.4 1.5 >sigma
1 76 LYS 7 35 20 13 65.0 0.6 .
1 77 LYS 7 58 35 22 62.9 0.5 .
1 78 ASP 4 37 22 18 81.8 1.5 >sigma
1 79 THR 4 48 29 18 62.1 0.5 .
1 80 HIS 6 22 22 10 45.5 -0.4 .
1 81 HIS 6 48 33 16 48.5 -0.2 .
1 82 LYS 7 36 16 9 56.3 0.2 .
1 83 ASP 4 27 16 9 56.3 0.2 .
1 84 TRP 10 72 70 26 37.1 -0.8 .
1 85 ALA 3 37 22 15 68.2 0.8 .
1 86 LEU 7 53 47 21 44.7 -0.4 .
1 87 GLY 3 19 12 9 75.0 1.1 >sigma
1 88 GLU 5 28 22 18 81.8 1.5 >sigma
1 89 GLU 5 23 23 9 39.1 -0.7 .
1 90 PHE 7 58 41 22 53.7 0.1 .
1 91 GLN 7 31 16 10 62.5 0.5 .
1 92 ASP 4 47 19 15 78.9 1.3 >sigma
1 93 GLU 5 42 18 13 72.2 1.0 >sigma
1 94 ALA 3 48 25 17 68.0 0.8 .
1 95 LEU 7 60 41 21 51.2 -0.1 .
1 96 ASP 4 25 9 8 88.9 1.9 >sigma
1 97 SER 4 31 14 10 71.4 1.0 .
1 98 THR 4 30 13 6 46.2 -0.3 .
1 99 GLN 7 55 19 14 73.7 1.1 >sigma
1 100 HIS 6 70 38 21 55.3 0.1 .
1 101 LYS 7 43 42 12 28.6 -1.2 >sigma
1 102 ILE 6 105 55 35 63.6 0.6 .
1 103 THR 4 42 29 18 62.1 0.5 .
1 104 PHE 7 41 63 22 34.9 -0.9 .
1 105 ASP 4 34 17 11 64.7 0.6 .
1 106 LEU 7 64 53 22 41.5 -0.6 .
1 107 LYS 7 38 25 17 68.0 0.8 .
1 108 ASP 4 29 19 13 68.4 0.8 .
1 109 PRO 5 18 10 8 80.0 1.4 >sigma
1 110 ASN 6 25 12 7 58.3 0.3 .
1 111 THR 4 50 39 24 61.5 0.5 .
1 112 LEU 7 81 68 31 45.6 -0.4 .
1 113 THR 4 34 33 19 57.6 0.3 .
1 114 GLU 5 54 31 16 51.6 -0.0 .
1 115 THR 4 28 26 13 50.0 -0.1 .
1 116 HIS 6 42 27 13 48.1 -0.2 .
1 117 ILE 6 65 47 17 36.2 -0.8 .
1 118 LYS 7 51 39 19 48.7 -0.2 .
1 119 VAL 5 48 29 17 58.6 0.3 .
1 120 ASP 4 18 14 10 71.4 1.0 .
1 121 ASP 4 24 14 10 71.4 1.0 .
1 122 PRO 5 30 19 13 68.4 0.8 .
1 123 THR 4 17 11 7 63.6 0.6 .
1 124 ASP 4 28 18 7 38.9 -0.7 .
1 125 VAL 5 34 29 9 31.0 -1.1 >sigma
1 126 GLU 5 42 31 14 45.2 -0.4 .
1 127 THR 4 31 18 13 72.2 1.0 >sigma
1 128 TYR 6 58 39 17 43.6 -0.5 .
1 129 GLU 5 44 34 18 52.9 0.0 .
1 130 TYR 6 95 54 35 64.8 0.6 .
1 131 ARG 7 64 26 13 50.0 -0.1 .
1 132 ARG 7 54 42 12 28.6 -1.2 >sigma
1 133 ASP 4 34 15 10 66.7 0.7 .
1 134 GLY 3 6 6 3 50.0 -0.1 .
1 135 ASP 4 6 7 2 28.6 -1.2 >sigma
1 136 TYR 6 64 31 18 58.1 0.3 .
1 137 LEU 7 93 60 34 56.7 0.2 .
1 138 VAL 5 84 40 24 60.0 0.4 .
1 139 MET 6 79 49 27 55.1 0.1 .
1 140 LYS 7 59 27 13 48.1 -0.2 .
1 141 MET 6 59 36 20 55.6 0.2 .
1 142 SER 4 40 16 9 56.3 0.2 .
1 143 TRP 10 86 47 26 55.3 0.1 .
1 144 LYS 7 35 21 12 57.1 0.2 .
1 145 GLY 3 15 7 5 71.4 1.0 .
1 146 VAL 5 64 34 23 67.6 0.8 .
1 147 SER 4 25 20 13 65.0 0.6 .
1 148 THR 4 70 33 27 81.8 1.5 >sigma
1 149 SER 4 37 17 13 76.5 1.2 >sigma
1 150 ARG 7 4 56 2 3.6 -2.5 >sigma
1 151 TYR 6 54 39 20 51.3 -0.1 .
1 152 TYR 6 89 65 34 52.3 -0.0 .
1 153 LYS 7 76 36 21 58.3 0.3 .
1 154 LYS 7 38 23 15 65.2 0.6 .
1 155 GLN 7 73 37 25 67.6 0.8 .
stop_
save_
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