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 |
|
|
501531 |
2l5p   |
17279 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l5p
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 184
_NOE_completeness_stats.Total_atom_count 2828
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1010
_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 48.0
_NOE_completeness_stats.Constraint_unexpanded_count 3536
_NOE_completeness_stats.Constraint_count 3536
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2659
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 1051
_NOE_completeness_stats.Constraint_surplus_count 57
_NOE_completeness_stats.Constraint_observed_count 2428
_NOE_completeness_stats.Constraint_expected_count 2610
_NOE_completeness_stats.Constraint_matched_count 1253
_NOE_completeness_stats.Constraint_unmatched_count 1175
_NOE_completeness_stats.Constraint_exp_nonobs_count 1357
_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 795 697 440 63.1 1.0 >sigma
medium-range 497 467 213 45.6 -0.3 .
long-range 1136 1446 600 41.5 -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 51 29 0 0 5 6 8 4 3 1 . 2 56.9 56.9
shell 2.00 2.50 316 209 1 29 45 43 27 17 17 15 . 15 66.1 64.9
shell 2.50 3.00 418 241 0 2 15 37 50 48 36 25 . 28 57.7 61.0
shell 3.00 3.50 690 342 0 1 15 34 41 51 59 43 . 98 49.6 55.7
shell 3.50 4.00 1135 432 0 0 1 22 60 51 75 66 . 157 38.1 48.0
shell 4.00 4.50 1799 449 0 0 0 0 19 47 74 64 . 245 25.0 38.6
shell 4.50 5.00 2417 342 0 0 0 0 2 15 25 56 . 244 14.1 29.9
shell 5.00 5.50 2926 203 0 0 0 0 0 0 8 22 . 173 6.9 23.0
shell 5.50 6.00 3369 110 0 0 0 0 0 0 0 5 . 105 3.3 18.0
shell 6.00 6.50 3988 42 0 0 0 0 0 0 0 1 . 41 1.1 14.0
shell 6.50 7.00 4333 16 0 0 0 0 0 0 0 0 . 16 0.4 11.3
shell 7.00 7.50 4767 11 0 0 0 0 0 0 0 0 . 11 0.2 9.3
shell 7.50 8.00 5296 2 0 0 0 0 0 0 0 0 . 2 0.0 7.7
shell 8.00 8.50 5538 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
shell 8.50 9.00 6130 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
sums . . 43173 2428 1 32 81 142 207 233 297 298 . 1,137 . .
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 2 GLY 3 1 2 1 50.0 0.1 .
1 3 GLN 7 2 6 2 33.3 -0.9 .
1 4 SER 4 1 8 1 12.5 -2.1 >sigma
1 5 PRO 5 6 9 4 44.4 -0.2 .
1 6 THR 4 13 22 8 36.4 -0.7 .
1 7 MET 6 19 22 12 54.5 0.4 .
1 8 PRO 5 40 44 31 70.5 1.4 >sigma
1 9 GLN 7 16 14 11 78.6 1.8 >sigma
1 10 GLY 3 8 7 4 57.1 0.6 .
1 11 PHE 7 49 46 22 47.8 -0.0 .
1 12 SER 4 9 11 4 36.4 -0.7 .
1 13 GLN 7 7 9 5 55.6 0.5 .
1 14 MET 6 31 27 18 66.7 1.1 >sigma
1 15 THR 4 16 9 6 66.7 1.1 >sigma
1 16 SER 4 19 10 7 70.0 1.3 >sigma
1 17 PHE 7 42 53 26 49.1 0.1 .
1 18 GLN 7 33 19 11 57.9 0.6 .
1 19 SER 4 21 27 11 40.7 -0.4 .
1 20 ASN 6 32 27 14 51.9 0.2 .
1 21 LYS 7 35 31 15 48.4 0.0 .
1 22 PHE 7 34 50 22 44.0 -0.2 .
1 23 GLN 7 53 46 28 60.9 0.8 .
1 24 GLY 3 15 11 9 81.8 2.0 >sigma
1 25 GLU 5 22 22 12 54.5 0.4 .
1 26 TRP 10 44 60 27 45.0 -0.2 .
1 27 PHE 7 20 34 10 29.4 -1.1 >sigma
1 28 VAL 5 25 44 16 36.4 -0.7 .
1 29 LEU 7 34 51 16 31.4 -1.0 >sigma
1 30 GLY 3 26 27 17 63.0 0.9 .
1 31 LEU 7 45 45 22 48.9 0.1 .
1 32 ALA 3 29 39 22 56.4 0.5 .
1 33 ASP 4 16 33 11 33.3 -0.9 .
1 34 ASN 6 28 36 21 58.3 0.6 .
1 35 THR 4 14 22 7 31.8 -1.0 .
1 36 TYR 6 31 38 17 44.7 -0.2 .
1 37 LYS 7 24 24 12 50.0 0.1 .
1 38 ARG 7 16 16 6 37.5 -0.6 .
1 39 GLU 5 14 20 10 50.0 0.1 .
1 40 HIS 6 21 22 12 54.5 0.4 .
1 41 ARG 7 17 21 8 38.1 -0.6 .
1 42 PRO 5 26 29 16 55.2 0.4 .
1 43 LEU 7 22 33 11 33.3 -0.9 .
1 44 LEU 7 14 51 7 13.7 -2.1 >sigma
1 45 HIS 6 0 16 0 0.0 -2.9 >sigma
1 46 SER 4 3 15 0 0.0 -2.9 >sigma
1 47 PHE 7 15 45 5 11.1 -2.2 >sigma
1 48 ILE 6 21 37 11 29.7 -1.1 >sigma
1 49 THR 4 43 34 22 64.7 1.0 >sigma
1 50 LEU 7 52 53 27 50.9 0.2 .
1 51 PHE 7 52 59 24 40.7 -0.4 .
1 52 LYS 7 32 33 13 39.4 -0.5 .
1 53 LEU 7 72 42 28 66.7 1.1 >sigma
1 54 ARG 7 33 36 14 38.9 -0.5 .
1 55 ASP 4 16 16 9 56.3 0.5 .
1 56 ASN 6 16 13 6 46.2 -0.1 .
1 57 SER 4 20 20 9 45.0 -0.2 .
1 58 GLU 5 37 40 16 40.0 -0.5 .
1 59 PHE 7 58 73 31 42.5 -0.3 .
1 60 GLN 7 30 37 13 35.1 -0.8 .
1 61 VAL 5 54 50 24 48.0 0.0 .
1 62 THR 4 38 27 20 74.1 1.6 >sigma
1 63 ASN 6 10 24 7 29.2 -1.1 >sigma
1 64 SER 4 14 16 6 37.5 -0.6 .
1 65 MET 6 20 41 9 22.0 -1.6 >sigma
1 66 THR 4 11 20 6 30.0 -1.1 >sigma
1 67 ARG 7 14 28 7 25.0 -1.4 >sigma
1 68 GLY 3 9 6 4 66.7 1.1 >sigma
1 69 LYS 7 13 12 6 50.0 0.1 .
1 70 HIS 6 11 10 5 50.0 0.1 .
1 71 CYS 4 14 18 8 44.4 -0.2 .
1 72 SER 4 12 16 7 43.8 -0.3 .
1 73 THR 4 18 18 11 61.1 0.8 .
1 74 TRP 10 23 31 10 32.3 -0.9 .
1 75 SER 4 26 21 14 66.7 1.1 >sigma
1 76 TYR 6 30 36 14 38.9 -0.5 .
1 77 THR 4 38 31 19 61.3 0.8 .
1 78 LEU 7 77 72 42 58.3 0.6 .
1 79 ILE 6 51 39 25 64.1 1.0 .
1 80 PRO 5 30 30 22 73.3 1.5 >sigma
1 81 THR 4 23 19 13 68.4 1.2 >sigma
1 82 ASN 6 10 7 5 71.4 1.4 >sigma
1 83 LYS 7 33 28 15 53.6 0.3 .
1 84 PRO 5 26 19 9 47.4 -0.0 .
1 85 GLY 3 19 21 12 57.1 0.6 .
1 86 GLN 7 39 32 17 53.1 0.3 .
1 87 PHE 7 66 68 42 61.8 0.8 .
1 88 THR 4 37 19 14 73.7 1.6 >sigma
1 89 ARG 7 38 57 27 47.4 -0.0 .
1 90 ASP 4 29 22 15 68.2 1.2 >sigma
1 91 ASN 6 25 23 10 43.5 -0.3 .
1 92 ARG 7 13 10 6 60.0 0.7 .
1 93 GLY 3 6 7 3 42.9 -0.3 .
1 94 SER 4 13 16 7 43.8 -0.3 .
1 95 GLY 3 7 11 6 54.5 0.4 .
1 96 PRO 5 12 9 7 77.8 1.8 >sigma
1 97 GLY 3 10 9 7 77.8 1.8 >sigma
1 98 ALA 3 26 21 10 47.6 -0.0 .
1 99 ASP 4 15 15 5 33.3 -0.9 .
1 100 LYS 7 22 24 10 41.7 -0.4 .
1 101 GLU 5 30 47 19 40.4 -0.5 .
1 102 ASN 6 32 20 10 50.0 0.1 .
1 103 ILE 6 75 62 42 67.7 1.2 >sigma
1 104 GLN 7 47 31 19 61.3 0.8 .
1 105 VAL 5 71 56 43 76.8 1.7 >sigma
1 106 ILE 6 57 61 32 52.5 0.3 .
1 107 GLU 5 46 38 24 63.2 0.9 .
1 108 THR 4 44 34 23 67.6 1.2 >sigma
1 109 ASP 4 20 27 14 51.9 0.2 .
1 110 TYR 6 32 28 16 57.1 0.6 .
1 111 VAL 5 33 21 17 81.0 2.0 >sigma
1 112 LYS 7 28 36 13 36.1 -0.7 .
1 113 PHE 7 49 69 30 43.5 -0.3 .
1 114 ALA 3 36 36 16 44.4 -0.2 .
1 115 LEU 7 74 80 46 57.5 0.6 .
1 116 VAL 5 36 41 18 43.9 -0.2 .
1 117 LEU 7 49 66 26 39.4 -0.5 .
1 118 SER 4 35 28 18 64.3 1.0 .
1 119 LEU 7 42 46 15 32.6 -0.9 .
1 120 ARG 7 23 43 14 32.6 -0.9 .
1 121 GLN 7 31 21 6 28.6 -1.2 >sigma
1 122 ALA 3 32 20 12 60.0 0.7 .
1 123 SER 4 13 8 4 50.0 0.1 .
1 124 ASN 6 15 12 6 50.0 0.1 .
1 125 GLN 7 32 19 13 68.4 1.2 >sigma
1 126 ASN 6 26 21 12 57.1 0.6 .
1 127 ILE 6 53 48 28 58.3 0.6 .
1 128 THR 4 41 38 25 65.8 1.1 >sigma
1 129 ARG 7 25 30 13 43.3 -0.3 .
1 130 VAL 5 43 64 24 37.5 -0.6 .
1 131 SER 4 31 25 16 64.0 1.0 .
1 132 LEU 7 64 75 35 46.7 -0.1 .
1 133 LEU 7 63 57 31 54.4 0.4 .
1 134 GLY 3 23 26 12 46.2 -0.1 .
1 135 ARG 7 14 15 8 53.3 0.3 .
1 136 ASP 4 17 13 8 61.5 0.8 .
1 137 TRP 10 19 29 11 37.9 -0.6 .
1 138 LYS 7 15 12 5 41.7 -0.4 .
1 139 ILE 6 53 49 25 51.0 0.2 .
1 140 THR 4 28 24 16 66.7 1.1 >sigma
1 141 HIS 6 29 19 12 63.2 0.9 .
1 142 LYS 7 22 28 10 35.7 -0.7 .
1 143 THR 4 45 40 23 57.5 0.6 .
1 144 ILE 6 59 50 31 62.0 0.8 .
1 145 ASP 4 27 22 14 63.6 0.9 .
1 146 ARG 7 28 43 14 32.6 -0.9 .
1 147 PHE 7 65 91 45 49.5 0.1 .
1 148 ILE 6 51 46 27 58.7 0.6 .
1 149 ALA 3 33 21 13 61.9 0.8 .
1 150 LEU 7 62 78 36 46.2 -0.1 .
1 151 THR 4 50 47 28 59.6 0.7 .
1 152 LYS 7 33 24 15 62.5 0.9 .
1 153 THR 4 37 28 19 67.9 1.2 >sigma
1 154 GLN 7 50 62 31 50.0 0.1 .
1 155 ASN 6 17 9 5 55.6 0.5 .
1 156 LEU 7 48 61 33 54.1 0.4 .
1 157 THR 4 20 18 11 61.1 0.8 .
1 158 LYS 7 12 15 7 46.7 -0.1 .
1 159 ASN 6 17 20 6 30.0 -1.1 >sigma
1 160 ASN 6 17 32 7 21.9 -1.6 >sigma
1 161 LEU 7 0 37 0 0.0 -2.9 >sigma
1 162 LEU 7 20 42 9 21.4 -1.6 >sigma
1 163 PHE 7 25 35 16 45.7 -0.1 .
1 164 PRO 5 9 21 6 28.6 -1.2 >sigma
1 165 ASP 4 4 6 2 33.3 -0.9 .
1 166 LEU 7 13 23 6 26.1 -1.3 >sigma
1 167 THR 4 11 7 4 57.1 0.6 .
1 168 ASP 4 9 7 4 57.1 0.6 .
1 169 TRP 10 18 11 4 36.4 -0.7 .
1 170 LEU 7 13 7 3 42.9 -0.3 .
1 171 LEU 7 6 12 1 8.3 -2.4 >sigma
1 172 ASP 4 0 7 0 0.0 -2.9 >sigma
1 173 PRO 5 3 7 1 14.3 -2.0 >sigma
1 174 LYS 7 6 7 2 28.6 -1.2 >sigma
1 175 VAL 5 16 21 7 33.3 -0.9 .
1 176 CYS 4 12 11 3 27.3 -1.2 >sigma
stop_
save_
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