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 |
|
|
619679 |
5o1t   |
34140 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5o1t
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 179
_NOE_completeness_stats.Total_atom_count 2788
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 983
_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 39.4
_NOE_completeness_stats.Constraint_unexpanded_count 2621
_NOE_completeness_stats.Constraint_count 2621
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2766
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 28
_NOE_completeness_stats.Constraint_intraresidue_count 465
_NOE_completeness_stats.Constraint_surplus_count 247
_NOE_completeness_stats.Constraint_observed_count 1881
_NOE_completeness_stats.Constraint_expected_count 2566
_NOE_completeness_stats.Constraint_matched_count 1012
_NOE_completeness_stats.Constraint_unmatched_count 869
_NOE_completeness_stats.Constraint_exp_nonobs_count 1554
_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 631 694 355 51.2 1.0 >sigma
medium-range 362 470 178 37.9 -0.3 .
long-range 888 1402 479 34.2 -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 5 3 0 2 0 1 0 0 0 0 . 0 60.0 60.0
shell 2.00 2.50 300 159 0 5 59 63 20 8 3 1 . 0 53.0 53.1
shell 2.50 3.00 499 244 1 3 24 87 81 35 9 2 . 2 48.9 50.5
shell 3.00 3.50 701 294 0 1 11 60 107 77 27 9 . 2 41.9 46.5
shell 3.50 4.00 1061 312 0 0 2 27 79 128 56 18 . 2 29.4 39.4
shell 4.00 4.50 1707 397 0 0 0 11 53 127 135 59 . 12 23.3 33.0
shell 4.50 5.00 2436 289 0 0 0 3 18 71 115 59 . 23 11.9 25.3
shell 5.00 5.50 2846 110 0 0 0 1 3 6 44 37 . 19 3.9 18.9
shell 5.50 6.00 3292 59 0 0 0 0 0 1 10 26 . 22 1.8 14.5
shell 6.00 6.50 3647 12 0 0 0 0 0 0 2 3 . 7 0.3 11.4
shell 6.50 7.00 4058 2 0 0 0 0 0 0 0 0 . 2 0.0 9.2
shell 7.00 7.50 4471 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 7.50 8.00 5138 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
shell 8.00 8.50 5504 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
shell 8.50 9.00 5813 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
sums . . 41478 1881 1 11 96 253 361 453 401 214 . 91 . .
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 -2.2 >sigma
1 2 ILE 6 4 7 2 28.6 -0.6 .
1 3 GLY 3 5 8 3 37.5 -0.1 .
1 4 ALA 3 3 8 3 37.5 -0.1 .
1 5 PRO 5 11 22 8 36.4 -0.2 .
1 6 ASN 6 7 8 2 25.0 -0.8 .
1 7 THR 4 9 17 6 35.3 -0.3 .
1 8 THR 4 10 9 4 44.4 0.2 .
1 9 PHE 7 38 41 20 48.8 0.5 .
1 10 GLY 3 4 7 4 57.1 0.9 .
1 11 THR 4 6 9 5 55.6 0.9 .
1 12 ASN 6 7 10 6 60.0 1.1 >sigma
1 13 ASN 6 5 9 2 22.2 -1.0 .
1 14 HIS 6 15 21 7 33.3 -0.4 .
1 15 HIS 6 13 22 7 31.8 -0.4 .
1 16 LEU 7 41 52 22 42.3 0.1 .
1 17 TYR 6 15 22 9 40.9 0.1 .
1 18 PRO 5 8 8 5 62.5 1.2 >sigma
1 19 ASP 4 8 6 5 83.3 2.4 >sigma
1 20 GLU 5 10 15 5 33.3 -0.4 .
1 21 LEU 7 9 24 7 29.2 -0.6 .
1 22 ASN 6 28 32 16 50.0 0.5 .
1 23 VAL 5 21 30 17 56.7 0.9 .
1 24 SER 4 16 12 9 75.0 1.9 >sigma
1 25 ASN 6 10 10 5 50.0 0.5 .
1 26 ASN 6 23 36 15 41.7 0.1 .
1 27 PRO 5 4 7 4 57.1 0.9 .
1 28 HIS 6 12 25 8 32.0 -0.4 .
1 29 TYR 6 25 25 12 48.0 0.4 .
1 30 ARG 7 11 38 7 18.4 -1.2 >sigma
1 31 PRO 5 1 15 0 0.0 -2.2 >sigma
1 32 LYS 7 8 25 4 16.0 -1.3 >sigma
1 33 PRO 5 6 10 3 30.0 -0.5 .
1 34 VAL 5 26 33 13 39.4 -0.0 .
1 35 SER 4 20 16 12 75.0 1.9 >sigma
1 36 TYR 6 38 26 20 76.9 2.0 >sigma
1 37 ASP 4 26 17 11 64.7 1.4 >sigma
1 38 SER 4 10 5 2 40.0 0.0 .
1 39 THR 4 12 11 5 45.5 0.3 .
1 40 LEU 7 31 49 15 30.6 -0.5 .
1 41 PRO 5 10 21 5 23.8 -0.9 .
1 42 PRO 5 2 12 1 8.3 -1.7 >sigma
1 43 ASP 4 10 19 5 26.3 -0.7 .
1 44 HIS 6 39 37 22 59.5 1.1 >sigma
1 45 ILE 6 38 58 22 37.9 -0.1 .
1 46 LYS 7 30 64 18 28.1 -0.6 .
1 47 VAL 5 35 47 20 42.6 0.1 .
1 48 TYR 6 29 37 13 35.1 -0.3 .
1 49 SER 4 17 29 11 37.9 -0.1 .
1 50 ARG 7 10 65 7 10.8 -1.6 >sigma
1 51 THR 4 28 40 18 45.0 0.3 .
1 52 LEU 7 61 69 30 43.5 0.2 .
1 53 PHE 7 45 43 22 51.2 0.6 .
1 54 ILE 6 37 64 18 28.1 -0.6 .
1 55 GLY 3 21 17 8 47.1 0.4 .
1 56 GLY 3 5 12 3 25.0 -0.8 .
1 57 VAL 5 22 51 12 23.5 -0.9 .
1 58 PRO 5 13 26 7 26.9 -0.7 .
1 59 LEU 7 17 17 9 52.9 0.7 .
1 60 ASN 6 12 12 7 58.3 1.0 >sigma
1 61 MET 6 26 46 14 30.4 -0.5 .
1 62 LYS 7 21 28 14 50.0 0.5 .
1 63 GLU 5 18 42 12 28.6 -0.6 .
1 64 TRP 10 43 41 26 63.4 1.3 >sigma
1 65 ASP 4 17 31 12 38.7 -0.1 .
1 66 LEU 7 36 68 16 23.5 -0.9 .
1 67 ALA 3 24 30 15 50.0 0.5 .
1 68 ASN 6 14 19 9 47.4 0.4 .
1 69 VAL 5 31 39 18 46.2 0.3 .
1 70 LEU 7 76 62 36 58.1 1.0 .
1 71 LYS 7 21 18 6 33.3 -0.4 .
1 72 PRO 5 9 17 5 29.4 -0.6 .
1 73 PHE 7 59 54 37 68.5 1.6 >sigma
1 74 ALA 3 28 24 9 37.5 -0.1 .
1 75 GLU 5 14 18 7 38.9 -0.1 .
1 76 VAL 5 26 45 11 24.4 -0.8 .
1 77 GLN 7 16 36 9 25.0 -0.8 .
1 78 SER 4 17 30 11 36.7 -0.2 .
1 79 VAL 5 22 60 13 21.7 -1.0 .
1 80 ILE 6 36 32 20 62.5 1.2 >sigma
1 81 LEU 7 30 45 11 24.4 -0.8 .
1 82 ASN 6 16 17 10 58.8 1.0 >sigma
1 83 ASN 6 16 29 10 34.5 -0.3 .
1 84 SER 4 0 9 0 0.0 -2.2 >sigma
1 85 ARG 7 6 14 3 21.4 -1.0 >sigma
1 86 LYS 7 9 14 6 42.9 0.2 .
1 87 HIS 6 45 31 23 74.2 1.9 >sigma
1 88 ALA 3 35 33 16 48.5 0.5 .
1 89 PHE 7 56 41 35 85.4 2.5 >sigma
1 90 VAL 5 28 59 15 25.4 -0.8 .
1 91 LYS 7 17 45 12 26.7 -0.7 .
1 92 VAL 5 29 52 16 30.8 -0.5 .
1 93 TYR 6 14 30 9 30.0 -0.5 .
1 94 SER 4 19 27 10 37.0 -0.2 .
1 95 ARG 7 20 61 16 26.2 -0.8 .
1 96 HIS 6 14 14 10 71.4 1.7 >sigma
1 97 GLU 5 17 35 12 34.3 -0.3 .
1 98 ALA 3 27 34 16 47.1 0.4 .
1 99 GLU 5 31 28 18 64.3 1.3 >sigma
1 100 ASN 6 22 23 13 56.5 0.9 .
1 101 VAL 5 53 54 28 51.9 0.6 .
1 102 LEU 7 81 46 36 78.3 2.1 >sigma
1 103 GLN 7 21 17 9 52.9 0.7 .
1 104 ASN 6 35 27 20 74.1 1.9 >sigma
1 105 PHE 7 91 64 47 73.4 1.8 >sigma
1 106 ASN 6 27 26 10 38.5 -0.1 .
1 107 LYS 7 19 10 8 80.0 2.2 >sigma
1 108 ASP 4 16 12 8 66.7 1.5 >sigma
1 109 GLY 3 13 9 5 55.6 0.9 .
1 110 ALA 3 13 15 5 33.3 -0.4 .
1 111 LEU 7 24 46 12 26.1 -0.8 .
1 112 PRO 5 4 19 3 15.8 -1.3 >sigma
1 113 LEU 7 38 57 18 31.6 -0.5 .
1 114 ARG 7 18 21 8 38.1 -0.1 .
1 115 THR 4 32 29 15 51.7 0.6 .
1 116 ARG 7 36 26 15 57.7 1.0 .
1 117 TRP 10 78 58 35 60.3 1.1 >sigma
1 118 GLY 3 10 26 7 26.9 -0.7 .
1 119 VAL 5 16 30 12 40.0 0.0 .
1 120 GLY 3 7 21 5 23.8 -0.9 .
1 121 PHE 7 54 58 29 50.0 0.5 .
1 122 GLY 3 4 17 2 11.8 -1.5 >sigma
1 123 PRO 5 8 30 5 16.7 -1.3 >sigma
1 124 ARG 7 8 9 4 44.4 0.2 .
1 125 ASP 4 12 14 7 50.0 0.5 .
1 126 CYS 4 13 15 5 33.3 -0.4 .
1 127 CYS 4 9 13 3 23.1 -0.9 .
1 128 ASP 4 11 14 6 42.9 0.2 .
1 129 TYR 6 20 22 10 45.5 0.3 .
1 130 GLN 7 18 14 10 71.4 1.7 >sigma
1 131 HIS 6 16 17 8 47.1 0.4 .
1 132 GLY 3 11 22 7 31.8 -0.4 .
1 133 TYR 6 29 48 18 37.5 -0.1 .
1 134 SER 4 17 29 10 34.5 -0.3 .
1 135 ILE 6 23 47 10 21.3 -1.0 >sigma
1 136 ILE 6 21 61 12 19.7 -1.1 >sigma
1 137 PRO 5 19 29 12 41.4 0.1 .
1 138 MET 6 21 39 12 30.8 -0.5 .
1 139 HIS 6 13 11 8 72.7 1.8 >sigma
1 140 ARG 7 8 24 4 16.7 -1.3 >sigma
1 141 LEU 7 23 55 11 20.0 -1.1 >sigma
1 142 THR 4 21 15 12 80.0 2.2 >sigma
1 143 ASP 4 10 10 6 60.0 1.1 >sigma
1 144 ALA 3 16 21 9 42.9 0.2 .
1 145 ASP 4 21 31 16 51.6 0.6 .
1 146 LYS 7 13 39 8 20.5 -1.1 >sigma
1 147 LYS 7 18 23 10 43.5 0.2 .
1 148 TRP 10 41 53 20 37.7 -0.1 .
1 149 SER 4 22 38 11 28.9 -0.6 .
1 150 VAL 5 24 32 13 40.6 0.0 .
1 151 SER 4 14 18 9 50.0 0.5 .
1 152 ALA 3 16 26 9 34.6 -0.3 .
1 153 GLN 7 19 25 13 52.0 0.7 .
1 154 TRP 10 48 62 28 45.2 0.3 .
1 155 GLY 3 7 12 4 33.3 -0.4 .
1 156 GLY 3 10 23 6 26.1 -0.8 .
1 157 THR 4 28 39 11 28.2 -0.6 .
1 158 SER 4 13 13 3 23.1 -0.9 .
1 159 GLY 3 12 11 5 45.5 0.3 .
1 160 GLN 7 19 24 7 29.2 -0.6 .
1 161 PRO 5 6 10 2 20.0 -1.1 >sigma
1 162 LEU 7 30 51 11 21.6 -1.0 >sigma
1 163 VAL 5 20 25 12 48.0 0.4 .
1 164 THR 4 17 20 13 65.0 1.4 >sigma
1 165 GLY 3 21 21 12 57.1 0.9 .
1 166 ILE 6 47 68 28 41.2 0.1 .
1 167 VAL 5 37 39 18 46.2 0.3 .
1 168 PHE 7 74 62 43 69.4 1.6 >sigma
1 169 GLU 5 12 34 6 17.6 -1.2 >sigma
1 170 GLU 5 14 43 9 20.9 -1.0 >sigma
1 171 PRO 5 15 48 9 18.8 -1.2 >sigma
1 172 ASP 4 9 24 4 16.7 -1.3 >sigma
1 173 ILE 6 15 28 5 17.9 -1.2 >sigma
1 174 ILE 6 25 26 12 46.2 0.3 .
1 175 VAL 5 12 22 9 40.9 0.1 .
1 176 GLY 3 4 8 3 37.5 -0.1 .
1 177 GLU 5 0 8 0 0.0 -2.2 >sigma
1 178 GLY 3 0 6 0 0.0 -2.2 >sigma
1 179 VAL 5 0 2 0 0.0 -2.2 >sigma
stop_
save_
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