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 |
|
|
584195 |
2mtv   |
25188 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mtv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 162
_NOE_completeness_stats.Total_atom_count 2673
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 931
_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 55.2
_NOE_completeness_stats.Constraint_unexpanded_count 4502
_NOE_completeness_stats.Constraint_count 4502
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3019
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 77
_NOE_completeness_stats.Constraint_intraresidue_count 862
_NOE_completeness_stats.Constraint_surplus_count 362
_NOE_completeness_stats.Constraint_observed_count 3201
_NOE_completeness_stats.Constraint_expected_count 2734
_NOE_completeness_stats.Constraint_matched_count 1510
_NOE_completeness_stats.Constraint_unmatched_count 1691
_NOE_completeness_stats.Constraint_exp_nonobs_count 1224
_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 878 723 436 60.3 0.6 .
medium-range 751 593 328 55.3 0.4 .
long-range 1475 1342 746 55.6 0.4 .
intermolecular 97 76 0 0.0 -1.4 >sigma
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 25 21 3 8 5 3 0 0 2 0 . 0 84.0 84.0
shell 2.00 2.50 333 255 4 65 111 43 23 5 4 0 . 0 76.6 77.1
shell 2.50 3.00 502 350 0 14 121 117 55 33 9 1 . 0 69.7 72.8
shell 3.00 3.50 746 403 0 5 55 138 118 67 18 1 . 1 54.0 64.1
shell 3.50 4.00 1128 481 0 0 8 114 185 126 42 5 . 1 42.6 55.2
shell 4.00 4.50 1772 603 0 0 0 18 210 236 121 17 . 1 34.0 46.9
shell 4.50 5.00 2385 533 0 0 0 1 24 209 241 54 . 4 22.3 38.4
shell 5.00 5.50 2810 344 0 0 0 0 0 18 197 120 . 9 12.2 30.8
shell 5.50 6.00 3272 99 0 0 0 0 0 0 37 33 . 29 3.0 23.8
shell 6.00 6.50 3563 15 0 0 0 0 0 0 2 0 . 13 0.4 18.8
shell 6.50 7.00 4254 1 0 0 0 0 0 0 0 0 . 1 0.0 14.9
shell 7.00 7.50 4572 2 0 0 0 0 0 0 0 0 . 2 0.0 12.3
shell 7.50 8.00 4986 1 0 0 0 0 0 0 0 0 . 1 0.0 10.2
shell 8.00 8.50 5452 3 0 0 0 0 1 0 1 0 . 1 0.1 8.7
shell 8.50 9.00 5997 3 0 0 0 0 1 0 1 0 . 1 0.1 7.5
sums . . 41797 3114 7 92 300 434 617 694 675 231 . 64 . .
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 GLN 7 0 4 0 0.0 -2.7 >sigma
1 2 THR 4 13 24 7 29.2 -1.2 >sigma
1 3 SER 4 0 7 0 0.0 -2.7 >sigma
1 4 LYS 7 2 11 1 9.1 -2.3 >sigma
1 5 LEU 7 38 53 20 37.7 -0.8 .
1 6 LYS 7 40 37 17 45.9 -0.3 .
1 7 SER 4 16 14 6 42.9 -0.5 .
1 8 VAL 5 46 56 27 48.2 -0.2 .
1 9 LEU 7 58 68 33 48.5 -0.2 .
1 10 GLN 7 38 28 12 42.9 -0.5 .
1 11 ASP 4 38 23 19 82.6 1.6 >sigma
1 12 ALA 3 49 33 24 72.7 1.1 >sigma
1 13 ARG 7 39 42 23 54.8 0.1 .
1 14 PHE 7 95 61 47 77.0 1.3 >sigma
1 15 PHE 7 58 61 32 52.5 0.0 .
1 16 LEU 7 53 54 27 50.0 -0.1 .
1 17 ILE 6 69 57 30 52.6 0.0 .
1 18 LYS 7 32 54 19 35.2 -0.9 .
1 19 SER 4 31 26 13 50.0 -0.1 .
1 20 ASN 6 26 33 11 33.3 -1.0 >sigma
1 21 ASN 6 46 36 24 66.7 0.7 .
1 22 HIS 6 30 23 12 52.2 -0.0 .
1 23 GLU 5 30 28 13 46.4 -0.3 .
1 24 ASN 6 67 43 29 67.4 0.8 .
1 25 VAL 5 80 46 29 63.0 0.6 .
1 26 SER 4 22 19 7 36.8 -0.8 .
1 27 LEU 7 70 42 25 59.5 0.4 .
1 28 ALA 3 75 40 32 80.0 1.4 >sigma
1 29 LYS 7 59 54 30 55.6 0.2 .
1 30 ALA 3 26 16 7 43.8 -0.5 .
1 31 LYS 7 45 41 28 68.3 0.8 .
1 32 GLY 3 27 15 11 73.3 1.1 >sigma
1 33 VAL 5 74 52 35 67.3 0.8 .
1 34 TRP 10 86 71 40 56.3 0.2 .
1 35 SER 4 24 30 14 46.7 -0.3 .
1 36 THR 4 41 32 19 59.4 0.4 .
1 37 LEU 7 63 47 23 48.9 -0.2 .
1 38 PRO 5 21 23 11 47.8 -0.2 .
1 39 VAL 5 32 39 18 46.2 -0.3 .
1 40 ASN 6 59 48 30 62.5 0.5 .
1 41 GLU 5 43 32 23 71.9 1.0 >sigma
1 42 LYS 7 34 31 17 54.8 0.1 .
1 43 LYS 7 45 43 18 41.9 -0.6 .
1 44 LEU 7 79 51 31 60.8 0.4 .
1 45 ASN 6 43 28 15 53.6 0.1 .
1 46 LEU 7 31 25 11 44.0 -0.4 .
1 47 ALA 3 44 30 18 60.0 0.4 .
1 48 PHE 7 54 40 26 65.0 0.7 .
1 49 ARG 7 30 26 13 50.0 -0.1 .
1 50 SER 4 18 12 8 66.7 0.7 .
1 51 ALA 3 31 19 13 68.4 0.8 .
1 52 ARG 7 27 32 16 50.0 -0.1 .
1 53 SER 4 32 32 21 65.6 0.7 .
1 54 VAL 5 58 57 28 49.1 -0.2 .
1 55 ILE 6 79 67 49 73.1 1.1 >sigma
1 56 LEU 7 85 67 43 64.2 0.6 .
1 57 ILE 6 75 60 37 61.7 0.5 .
1 58 PHE 7 73 57 36 63.2 0.6 .
1 59 SER 4 27 29 11 37.9 -0.8 .
1 60 VAL 5 62 56 37 66.1 0.7 .
1 61 ARG 7 31 41 10 24.4 -1.5 >sigma
1 62 GLU 5 13 12 6 50.0 -0.1 .
1 63 SER 4 23 28 15 53.6 0.1 .
1 64 GLY 3 9 11 2 18.2 -1.8 >sigma
1 65 LYS 7 57 50 31 62.0 0.5 .
1 66 PHE 7 68 54 32 59.3 0.4 .
1 67 GLN 7 60 47 34 72.3 1.0 >sigma
1 68 GLY 3 35 20 15 75.0 1.2 >sigma
1 69 PHE 7 66 65 38 58.5 0.3 .
1 70 ALA 3 61 38 29 76.3 1.3 >sigma
1 71 ARG 7 69 49 33 67.3 0.8 .
1 72 LEU 7 79 66 34 51.5 -0.0 .
1 73 SER 4 38 21 16 76.2 1.2 >sigma
1 74 SER 4 34 25 18 72.0 1.0 >sigma
1 75 GLU 5 23 20 13 65.0 0.7 .
1 76 SER 4 27 24 14 58.3 0.3 .
1 77 HIS 6 24 14 9 64.3 0.6 .
1 78 HIS 6 7 10 1 10.0 -2.2 >sigma
1 79 GLY 3 2 7 1 14.3 -2.0 >sigma
1 80 GLY 3 4 8 2 25.0 -1.4 >sigma
1 81 SER 4 0 6 0 0.0 -2.7 >sigma
1 82 PRO 5 12 17 5 29.4 -1.2 >sigma
1 83 ILE 6 74 53 36 67.9 0.8 .
1 84 HIS 6 13 11 4 36.4 -0.8 .
1 85 TRP 10 103 73 51 69.9 0.9 .
1 86 VAL 5 50 30 21 70.0 0.9 .
1 87 LEU 7 51 32 21 65.6 0.7 .
1 88 PRO 5 35 37 17 45.9 -0.3 .
1 89 ALA 3 10 7 5 71.4 1.0 .
1 90 GLY 3 6 6 3 50.0 -0.1 .
1 91 MET 6 42 33 17 51.5 -0.0 .
1 92 SER 4 16 19 9 47.4 -0.3 .
1 93 ALA 3 21 23 13 56.5 0.2 .
1 94 LYS 7 9 16 3 18.8 -1.8 >sigma
1 95 MET 6 38 41 13 31.7 -1.1 >sigma
1 96 LEU 7 67 47 32 68.1 0.8 .
1 97 GLY 3 19 19 6 31.6 -1.1 >sigma
1 98 GLY 3 28 15 11 73.3 1.1 >sigma
1 99 VAL 5 53 41 17 41.5 -0.6 .
1 100 PHE 7 65 52 29 55.8 0.2 .
1 101 LYS 7 55 31 22 71.0 1.0 .
1 102 ILE 6 94 59 43 72.9 1.1 >sigma
1 103 ASP 4 41 18 16 88.9 1.9 >sigma
1 104 TRP 10 84 68 41 60.3 0.4 .
1 105 ILE 6 62 48 32 66.7 0.7 .
1 106 CYS 4 27 23 14 60.9 0.4 .
1 107 ARG 7 37 44 19 43.2 -0.5 .
1 108 ARG 7 33 41 15 36.6 -0.8 .
1 109 GLU 5 28 24 14 58.3 0.3 .
1 110 LEU 7 87 64 48 75.0 1.2 >sigma
1 111 PRO 5 38 41 25 61.0 0.4 .
1 112 PHE 7 17 25 9 36.0 -0.9 .
1 113 THR 4 16 22 10 45.5 -0.4 .
1 114 LYS 7 28 38 18 47.4 -0.3 .
1 115 SER 4 35 34 19 55.9 0.2 .
1 116 ALA 3 18 13 9 69.2 0.9 .
1 117 HIS 6 19 15 8 53.3 0.0 .
1 118 LEU 7 57 48 30 62.5 0.5 .
1 119 THR 4 28 21 14 66.7 0.7 .
1 120 ASN 6 31 29 14 48.3 -0.2 .
1 121 PRO 5 34 27 18 66.7 0.7 .
1 122 TRP 10 48 35 24 68.6 0.8 .
1 123 ASN 6 25 26 11 42.3 -0.5 .
1 124 GLU 5 23 22 10 45.5 -0.4 .
1 125 HIS 6 26 18 14 77.8 1.3 >sigma
1 126 LYS 7 28 44 18 40.9 -0.6 .
1 127 PRO 5 31 31 17 54.8 0.1 .
1 128 VAL 5 50 37 24 64.9 0.7 .
1 129 LYS 7 36 47 19 40.4 -0.6 .
1 130 ILE 6 46 55 21 38.2 -0.7 .
1 131 GLY 3 17 15 7 46.7 -0.3 .
1 132 ARG 7 26 18 5 27.8 -1.3 >sigma
1 133 ASP 4 27 27 16 59.3 0.4 .
1 134 GLY 3 30 24 15 62.5 0.5 .
1 135 GLN 7 40 39 22 56.4 0.2 .
1 136 GLU 5 23 25 13 52.0 -0.0 .
1 137 ILE 6 88 64 45 70.3 0.9 .
1 138 GLU 5 55 41 31 75.6 1.2 >sigma
1 139 LEU 7 51 37 25 67.6 0.8 .
1 140 GLU 5 37 25 17 68.0 0.8 .
1 141 CYS 4 52 29 23 79.3 1.4 >sigma
1 142 GLY 3 37 27 17 63.0 0.6 .
1 143 THR 4 53 35 25 71.4 1.0 .
1 144 GLN 7 49 35 22 62.9 0.5 .
1 145 LEU 7 72 61 39 63.9 0.6 .
1 146 CYS 4 39 31 16 51.6 -0.0 .
1 147 LEU 7 42 36 17 47.2 -0.3 .
1 148 LEU 7 49 44 26 59.1 0.4 .
1 149 PHE 7 75 60 34 56.7 0.2 .
1 150 PRO 5 24 28 13 46.4 -0.3 .
1 151 PRO 5 16 15 10 66.7 0.7 .
1 152 ASP 4 27 25 14 56.0 0.2 .
1 153 GLU 5 22 15 9 60.0 0.4 .
1 154 SER 4 13 15 5 33.3 -1.0 >sigma
1 155 ILE 6 20 29 12 41.4 -0.6 .
1 156 ASP 4 9 7 4 57.1 0.2 .
2 1 U 8 0 11 0 0.0 -2.7 >sigma
2 2 G 10 0 29 0 0.0 -2.7 >sigma
2 4 C 10 13 35 0 0.0 -2.7 >sigma
2 5 A 10 54 40 0 0.0 -2.7 >sigma
2 6 C 10 30 25 0 0.0 -2.7 >sigma
stop_
save_
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