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 |
|
|
503174 |
2lah   |
17524 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lah
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 160
_NOE_completeness_stats.Total_atom_count 2642
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 932
_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 66.9
_NOE_completeness_stats.Constraint_unexpanded_count 4914
_NOE_completeness_stats.Constraint_count 4914
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2763
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 92
_NOE_completeness_stats.Constraint_intraresidue_count 1078
_NOE_completeness_stats.Constraint_surplus_count 305
_NOE_completeness_stats.Constraint_observed_count 3439
_NOE_completeness_stats.Constraint_expected_count 2544
_NOE_completeness_stats.Constraint_matched_count 1702
_NOE_completeness_stats.Constraint_unmatched_count 1737
_NOE_completeness_stats.Constraint_exp_nonobs_count 842
_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 951 785 479 61.0 -0.9 .
medium-range 1239 765 552 72.2 0.8 .
long-range 1249 994 671 67.5 0.1 .
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 28 25 0 0 5 6 6 3 2 1 . 2 89.3 89.3
shell 2.00 2.50 264 225 0 3 24 61 69 42 18 1 . 7 85.2 85.6
shell 2.50 3.00 548 461 0 2 20 131 149 82 50 18 . 9 84.1 84.6
shell 3.00 3.50 589 405 0 0 5 44 112 106 87 31 . 20 68.8 78.1
shell 3.50 4.00 1115 586 0 0 0 17 95 226 145 70 . 33 52.6 66.9
shell 4.00 4.50 1620 680 0 0 0 1 17 160 263 161 . 78 42.0 57.2
shell 4.50 5.00 2273 580 0 0 0 0 2 29 171 227 . 151 25.5 46.0
shell 5.00 5.50 2701 315 0 0 0 0 0 3 25 104 . 183 11.7 35.9
shell 5.50 6.00 3254 118 0 0 0 0 0 0 1 14 . 103 3.6 27.4
shell 6.00 6.50 3402 39 0 0 0 0 0 0 0 0 . 39 1.1 21.7
shell 6.50 7.00 3854 5 0 0 0 0 0 0 0 0 . 5 0.1 17.5
shell 7.00 7.50 4135 0 0 0 0 0 0 0 0 0 . 0 0.0 14.5
shell 7.50 8.00 4607 0 0 0 0 0 0 0 0 0 . 0 0.0 12.1
shell 8.00 8.50 4870 0 0 0 0 0 0 0 0 0 . 0 0.0 10.3
shell 8.50 9.00 5160 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0
sums . . 38420 3439 0 5 54 260 450 651 762 627 . 630 . .
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 0 4 0 0.0 -2.8 >sigma
1 2 GLY 3 0 7 0 0.0 -2.8 >sigma
1 3 HIS 6 0 6 0 0.0 -2.8 >sigma
1 4 HIS 6 0 6 0 0.0 -2.8 >sigma
1 5 HIS 6 0 6 0 0.0 -2.8 >sigma
1 6 HIS 6 0 6 0 0.0 -2.8 >sigma
1 7 HIS 6 0 6 0 0.0 -2.8 >sigma
1 8 HIS 6 0 7 0 0.0 -2.8 >sigma
1 9 SER 4 0 8 0 0.0 -2.8 >sigma
1 10 HIS 6 0 8 0 0.0 -2.8 >sigma
1 11 MET 6 7 11 1 9.1 -2.4 >sigma
1 12 ASP 4 20 12 7 58.3 -0.2 .
1 13 THR 4 28 20 15 75.0 0.6 .
1 14 PRO 5 24 37 19 51.4 -0.5 .
1 15 GLU 5 29 23 15 65.2 0.2 .
1 16 ASN 6 37 24 18 75.0 0.6 .
1 17 VAL 5 62 46 33 71.7 0.5 .
1 18 LEU 7 97 56 43 76.8 0.7 .
1 19 GLN 7 32 25 17 68.0 0.3 .
1 20 MET 6 43 24 19 79.2 0.8 .
1 21 LEU 7 82 52 35 67.3 0.2 .
1 22 GLU 5 48 31 20 64.5 0.1 .
1 23 ALA 3 28 15 11 73.3 0.5 .
1 24 HIS 6 17 10 6 60.0 -0.1 .
1 25 MET 6 52 37 27 73.0 0.5 .
1 26 GLN 7 31 17 12 70.6 0.4 .
1 27 SER 4 12 7 5 71.4 0.4 .
1 28 TYR 6 21 17 11 64.7 0.1 .
1 29 LYS 7 1 7 1 14.3 -2.2 >sigma
1 30 GLY 3 1 8 1 12.5 -2.3 >sigma
1 31 ASN 6 0 7 0 0.0 -2.8 >sigma
1 32 ASP 4 4 9 2 22.2 -1.8 >sigma
1 33 PRO 5 25 31 19 61.3 -0.0 .
1 34 LEU 7 76 57 46 80.7 0.9 .
1 35 GLY 3 18 13 7 53.8 -0.4 .
1 36 GLU 5 23 19 12 63.2 0.1 .
1 37 TRP 10 112 80 63 78.8 0.8 .
1 38 GLU 5 43 26 19 73.1 0.5 .
1 39 ARG 7 32 19 14 73.7 0.5 .
1 40 TYR 6 58 48 34 70.8 0.4 .
1 41 ILE 6 86 61 45 73.8 0.5 .
1 42 GLN 7 37 21 15 71.4 0.4 .
1 43 TRP 10 47 42 28 66.7 0.2 .
1 44 VAL 5 65 57 39 68.4 0.3 .
1 45 GLU 5 36 25 17 68.0 0.3 .
1 46 GLU 5 26 17 11 64.7 0.1 .
1 47 ASN 6 36 26 19 73.1 0.5 .
1 48 PHE 7 35 49 18 36.7 -1.1 >sigma
1 49 PRO 5 11 13 8 61.5 -0.0 .
1 50 GLU 5 11 12 8 66.7 0.2 .
1 51 ASN 6 16 23 12 52.2 -0.4 .
1 52 LYS 7 39 34 23 67.6 0.3 .
1 53 GLU 5 29 23 18 78.3 0.7 .
1 54 TYR 6 62 56 36 64.3 0.1 .
1 55 LEU 7 62 70 37 52.9 -0.4 .
1 56 ILE 6 86 56 46 82.1 0.9 .
1 57 THR 4 54 30 25 83.3 1.0 .
1 58 LEU 7 92 65 40 61.5 -0.0 .
1 59 LEU 7 84 69 45 65.2 0.2 .
1 60 GLU 5 43 26 23 88.5 1.2 >sigma
1 61 HIS 6 40 26 22 84.6 1.0 >sigma
1 62 LEU 7 104 60 44 73.3 0.5 .
1 63 MET 6 72 42 30 71.4 0.4 .
1 64 LYS 7 29 24 17 70.8 0.4 .
1 65 GLU 5 31 29 18 62.1 0.0 .
1 66 PHE 7 76 69 49 71.0 0.4 .
1 67 LEU 7 47 39 25 64.1 0.1 .
1 68 ASP 4 15 11 9 81.8 0.9 .
1 69 LYS 7 33 30 17 56.7 -0.2 .
1 70 LYS 7 17 13 5 38.5 -1.1 >sigma
1 71 LYS 7 13 19 6 31.6 -1.4 >sigma
1 72 TYR 6 62 53 29 54.7 -0.3 .
1 73 HIS 6 30 25 14 56.0 -0.3 .
1 74 ASN 6 41 34 25 73.5 0.5 .
1 75 ASP 4 26 23 13 56.5 -0.2 .
1 76 PRO 5 26 14 12 85.7 1.1 >sigma
1 77 ARG 7 28 19 13 68.4 0.3 .
1 78 PHE 7 66 67 42 62.7 0.0 .
1 79 ILE 6 98 59 45 76.3 0.7 .
1 80 SER 4 40 17 15 88.2 1.2 >sigma
1 81 TYR 6 65 44 32 72.7 0.5 .
1 82 CYS 4 50 28 21 75.0 0.6 .
1 83 LEU 7 72 48 36 75.0 0.6 .
1 84 LYS 7 53 51 27 52.9 -0.4 .
1 85 PHE 7 80 63 43 68.3 0.3 .
1 86 ALA 3 59 31 27 87.1 1.2 >sigma
1 87 GLU 5 31 14 11 78.6 0.8 .
1 88 TYR 6 60 42 32 76.2 0.7 .
1 89 ASN 6 43 23 16 69.6 0.4 .
1 90 SER 4 7 7 3 42.9 -0.9 .
1 91 ASP 4 12 13 7 53.8 -0.4 .
1 92 LEU 7 86 46 36 78.3 0.7 .
1 93 HIS 6 34 21 14 66.7 0.2 .
1 94 GLN 7 25 19 14 73.7 0.5 .
1 95 PHE 7 60 59 37 62.7 0.0 .
1 96 PHE 7 86 65 45 69.2 0.3 .
1 97 GLU 5 40 25 17 68.0 0.3 .
1 98 PHE 7 43 32 22 68.8 0.3 .
1 99 LEU 7 81 60 44 73.3 0.5 .
1 100 TYR 6 55 39 30 76.9 0.7 .
1 101 ASN 6 23 17 12 70.6 0.4 .
1 102 HIS 6 30 24 15 62.5 0.0 .
1 103 GLY 3 17 12 9 75.0 0.6 .
1 104 ILE 6 86 57 40 70.2 0.4 .
1 105 GLY 3 31 32 19 59.4 -0.1 .
1 106 THR 4 37 26 19 73.1 0.5 .
1 107 LEU 7 59 35 27 77.1 0.7 .
1 108 SER 4 49 31 21 67.7 0.3 .
1 109 SER 4 44 31 22 71.0 0.4 .
1 110 PRO 5 33 29 19 65.5 0.2 .
1 111 LEU 7 78 73 42 57.5 -0.2 .
1 112 TYR 6 73 66 45 68.2 0.3 .
1 113 ILE 6 74 49 37 75.5 0.6 .
1 114 ALA 3 45 25 19 76.0 0.6 .
1 115 TRP 10 61 70 33 47.1 -0.7 .
1 116 ALA 3 64 38 33 86.8 1.1 >sigma
1 117 GLY 3 29 14 9 64.3 0.1 .
1 118 HIS 6 50 35 26 74.3 0.6 .
1 119 LEU 7 100 66 51 77.3 0.7 .
1 120 GLU 5 62 41 28 68.3 0.3 .
1 121 ALA 3 30 15 13 86.7 1.1 >sigma
1 122 GLN 7 36 24 17 70.8 0.4 .
1 123 GLY 3 18 10 7 70.0 0.4 .
1 124 GLU 5 37 33 18 54.5 -0.3 .
1 125 LEU 7 71 55 37 67.3 0.2 .
1 126 GLN 7 29 25 14 56.0 -0.3 .
1 127 HIS 6 35 27 14 51.9 -0.5 .
1 128 ALA 3 67 40 31 77.5 0.7 .
1 129 SER 4 45 35 25 71.4 0.4 .
1 130 ALA 3 38 15 11 73.3 0.5 .
1 131 VAL 5 87 59 40 67.8 0.3 .
1 132 LEU 7 100 62 42 67.7 0.3 .
1 133 GLN 7 61 36 29 80.6 0.9 .
1 134 ARG 7 58 42 24 57.1 -0.2 .
1 135 GLY 3 42 27 20 74.1 0.6 .
1 136 ILE 6 84 49 38 77.6 0.7 .
1 137 GLN 7 42 25 19 76.0 0.6 .
1 138 ASN 6 47 26 12 46.2 -0.7 .
1 139 GLN 7 39 20 15 75.0 0.6 .
1 140 ALA 3 53 29 25 86.2 1.1 >sigma
1 141 GLU 5 21 19 11 57.9 -0.2 .
1 142 PRO 5 29 24 16 66.7 0.2 .
1 143 ARG 7 19 26 9 34.6 -1.2 >sigma
1 144 GLU 5 6 16 2 12.5 -2.3 >sigma
1 145 PHE 7 49 39 25 64.1 0.1 .
1 146 LEU 7 91 66 42 63.6 0.1 .
1 147 GLN 7 39 31 23 74.2 0.6 .
1 148 GLN 7 43 32 21 65.6 0.2 .
1 149 GLN 7 52 42 26 61.9 0.0 .
1 150 TYR 6 85 52 43 82.7 0.9 .
1 151 ARG 7 36 24 17 70.8 0.4 .
1 152 LEU 7 48 34 21 61.8 -0.0 .
1 153 PHE 7 101 64 48 75.0 0.6 .
1 154 GLN 7 62 38 31 81.6 0.9 .
1 155 THR 4 34 16 12 75.0 0.6 .
1 156 ARG 7 25 29 13 44.8 -0.8 .
1 157 LEU 7 69 52 36 69.2 0.3 .
1 158 THR 4 31 16 13 81.3 0.9 .
1 159 GLU 5 14 10 7 70.0 0.4 .
1 160 THR 4 4 3 2 66.7 0.2 .
stop_
save_
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