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 |
|
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420850 |
2ell   |
11083 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ell
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 168
_NOE_completeness_stats.Total_atom_count 2668
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 951
_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 53.6
_NOE_completeness_stats.Constraint_unexpanded_count 3559
_NOE_completeness_stats.Constraint_count 3559
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2974
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 12
_NOE_completeness_stats.Constraint_intraresidue_count 893
_NOE_completeness_stats.Constraint_surplus_count 300
_NOE_completeness_stats.Constraint_observed_count 2354
_NOE_completeness_stats.Constraint_expected_count 2708
_NOE_completeness_stats.Constraint_matched_count 1451
_NOE_completeness_stats.Constraint_unmatched_count 903
_NOE_completeness_stats.Constraint_exp_nonobs_count 1257
_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 782 724 438 60.5 1.0 .
medium-range 541 649 343 52.9 -0.3 .
long-range 1031 1335 670 50.2 -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 32 26 0 2 13 9 2 0 0 0 . 0 81.3 81.3
shell 2.00 2.50 333 228 2 16 107 73 26 4 0 0 . 0 68.5 69.6
shell 2.50 3.00 537 328 0 3 71 143 83 24 2 2 . 0 61.1 64.5
shell 3.00 3.50 701 389 0 0 22 134 166 59 5 3 . 0 55.5 60.6
shell 3.50 4.00 1105 480 0 0 2 57 236 154 28 3 . 0 43.4 53.6
shell 4.00 4.50 1859 468 0 0 0 6 111 274 59 18 . 0 25.2 42.0
shell 4.50 5.00 2438 293 0 0 0 0 2 118 129 44 . 0 12.0 31.6
shell 5.00 5.50 3034 127 0 0 0 0 0 8 44 75 . 0 4.2 23.3
shell 5.50 6.00 3571 15 0 0 0 0 0 1 6 8 . 0 0.4 17.3
shell 6.00 6.50 3973 0 0 0 0 0 0 0 0 0 . 0 0.0 13.4
shell 6.50 7.00 4345 0 0 0 0 0 0 0 0 0 . 0 0.0 10.7
shell 7.00 7.50 4825 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8
shell 7.50 8.00 5220 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
shell 8.00 8.50 5660 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 8.50 9.00 6077 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
sums . . 43710 2354 2 21 215 422 626 642 273 153 . 0 . .
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 GLY 3 0 2 0 0.0 -2.8 >sigma
1 2 SER 4 0 6 0 0.0 -2.8 >sigma
1 3 SER 4 0 8 0 0.0 -2.8 >sigma
1 4 GLY 3 0 7 0 0.0 -2.8 >sigma
1 5 SER 4 0 6 0 0.0 -2.8 >sigma
1 6 SER 4 5 8 2 25.0 -1.6 >sigma
1 7 GLY 3 13 14 6 42.9 -0.7 .
1 8 MET 6 39 39 23 59.0 0.1 .
1 9 ASP 4 20 20 11 55.0 -0.1 .
1 10 MET 6 48 50 27 54.0 -0.1 .
1 11 LYS 7 29 32 19 59.4 0.1 .
1 12 ARG 7 29 33 17 51.5 -0.2 .
1 13 ARG 7 41 40 26 65.0 0.4 .
1 14 ILE 6 58 66 39 59.1 0.1 .
1 15 HIS 6 28 23 15 65.2 0.4 .
1 16 LEU 7 40 32 23 71.9 0.8 .
1 17 GLU 5 22 27 16 59.3 0.1 .
1 18 LEU 7 35 44 24 54.5 -0.1 .
1 19 ARG 7 13 15 8 53.3 -0.2 .
1 20 ASN 6 8 15 4 26.7 -1.5 >sigma
1 21 ARG 7 23 26 11 42.3 -0.7 .
1 22 THR 4 29 18 16 88.9 1.6 >sigma
1 23 PRO 5 37 43 24 55.8 -0.0 .
1 24 ALA 3 36 34 21 61.8 0.3 .
1 25 ALA 3 25 19 15 78.9 1.1 >sigma
1 26 VAL 5 51 43 25 58.1 0.1 .
1 27 ARG 7 14 19 10 52.6 -0.2 .
1 28 GLU 5 32 24 20 83.3 1.3 >sigma
1 29 LEU 7 46 59 28 47.5 -0.4 .
1 30 VAL 5 33 27 21 77.8 1.0 >sigma
1 31 LEU 7 16 47 8 17.0 -1.9 >sigma
1 32 ASP 4 19 18 11 61.1 0.2 .
1 33 ASN 6 16 15 10 66.7 0.5 .
1 34 CYS 4 20 15 11 73.3 0.8 .
1 35 LYS 7 25 23 14 60.9 0.2 .
1 36 SER 4 26 21 17 81.0 1.2 >sigma
1 37 ASN 6 22 15 12 80.0 1.2 >sigma
1 38 ASP 4 3 6 2 33.3 -1.1 >sigma
1 39 GLY 3 19 24 14 58.3 0.1 .
1 40 LYS 7 17 28 11 39.3 -0.9 .
1 41 ILE 6 56 61 35 57.4 0.0 .
1 42 GLU 5 25 15 10 66.7 0.5 .
1 43 GLY 3 18 27 11 40.7 -0.8 .
1 44 LEU 7 47 60 35 58.3 0.1 .
1 45 THR 4 27 27 18 66.7 0.5 .
1 46 ALA 3 21 23 17 73.9 0.9 .
1 47 GLU 5 24 27 14 51.9 -0.2 .
1 48 PHE 7 82 72 54 75.0 0.9 .
1 49 VAL 5 33 32 19 59.4 0.1 .
1 50 ASN 6 29 27 21 77.8 1.0 >sigma
1 51 LEU 7 41 63 28 44.4 -0.6 .
1 52 GLU 5 22 23 15 65.2 0.4 .
1 53 PHE 7 60 47 38 80.9 1.2 >sigma
1 54 LEU 7 32 60 21 35.0 -1.1 >sigma
1 55 SER 4 33 25 19 76.0 1.0 .
1 56 LEU 7 18 58 13 22.4 -1.7 >sigma
1 57 ILE 6 41 43 29 67.4 0.5 .
1 58 ASN 6 20 26 13 50.0 -0.3 .
1 59 VAL 5 40 41 24 58.5 0.1 .
1 60 GLY 3 16 16 6 37.5 -0.9 .
1 61 LEU 7 51 55 30 54.5 -0.1 .
1 62 ILE 6 51 42 34 81.0 1.2 >sigma
1 63 SER 4 26 24 19 79.2 1.1 >sigma
1 64 VAL 5 34 44 21 47.7 -0.4 .
1 65 SER 4 14 19 12 63.2 0.3 .
1 66 ASN 6 26 28 14 50.0 -0.3 .
1 67 LEU 7 22 51 15 29.4 -1.3 >sigma
1 68 PRO 5 28 37 23 62.2 0.3 .
1 69 LYS 7 31 33 19 57.6 0.1 .
1 70 LEU 7 36 63 20 31.7 -1.2 >sigma
1 71 PRO 5 33 32 20 62.5 0.3 .
1 72 LYS 7 21 21 12 57.1 0.0 .
1 73 LEU 7 40 62 25 40.3 -0.8 .
1 74 LYS 7 26 20 14 70.0 0.7 .
1 75 LYS 7 44 39 30 76.9 1.0 >sigma
1 76 LEU 7 31 64 19 29.7 -1.3 >sigma
1 77 GLU 5 30 27 18 66.7 0.5 .
1 78 LEU 7 19 55 11 20.0 -1.8 >sigma
1 79 SER 4 26 24 17 70.8 0.7 .
1 80 GLU 5 31 19 13 68.4 0.6 .
1 81 ASN 6 48 39 29 74.4 0.9 .
1 82 ARG 7 29 37 19 51.4 -0.3 .
1 83 ILE 6 43 52 25 48.1 -0.4 .
1 84 PHE 7 40 23 18 78.3 1.1 >sigma
1 85 GLY 3 20 22 13 59.1 0.1 .
1 86 GLY 3 5 9 3 33.3 -1.1 >sigma
1 87 LEU 7 31 61 13 21.3 -1.7 >sigma
1 88 ASP 4 25 22 16 72.7 0.8 .
1 89 MET 6 31 32 23 71.9 0.8 .
1 90 LEU 7 29 65 20 30.8 -1.3 >sigma
1 91 ALA 3 33 28 18 64.3 0.4 .
1 92 GLU 5 12 21 9 42.9 -0.7 .
1 93 LYS 7 30 50 22 44.0 -0.6 .
1 94 LEU 7 34 62 25 40.3 -0.8 .
1 95 PRO 5 15 21 12 57.1 0.0 .
1 96 ASN 6 16 17 9 52.9 -0.2 .
1 97 LEU 7 41 65 25 38.5 -0.9 .
1 98 THR 4 46 31 25 80.6 1.2 >sigma
1 99 HIS 6 46 29 25 86.2 1.5 >sigma
1 100 LEU 7 22 58 12 20.7 -1.8 >sigma
1 101 ASN 6 20 22 14 63.6 0.3 .
1 102 LEU 7 20 61 12 19.7 -1.8 >sigma
1 103 SER 4 20 18 15 83.3 1.3 >sigma
1 104 GLY 3 15 13 7 53.8 -0.1 .
1 105 ASN 6 49 40 30 75.0 0.9 .
1 106 LYS 7 24 30 15 50.0 -0.3 .
1 107 LEU 7 55 57 27 47.4 -0.5 .
1 108 LYS 7 28 25 19 76.0 1.0 .
1 109 ASP 4 32 28 17 60.7 0.2 .
1 110 ILE 6 49 53 29 54.7 -0.1 .
1 111 SER 4 22 17 13 76.5 1.0 .
1 112 THR 4 35 31 19 61.3 0.2 .
1 113 LEU 7 28 65 17 26.2 -1.5 >sigma
1 114 GLU 5 38 32 22 68.8 0.6 .
1 115 PRO 5 38 42 23 54.8 -0.1 .
1 116 LEU 7 26 69 16 23.2 -1.6 >sigma
1 117 LYS 7 28 45 22 48.9 -0.4 .
1 118 LYS 7 23 23 9 39.1 -0.9 .
1 119 LEU 7 51 52 25 48.1 -0.4 .
1 120 GLU 5 19 10 7 70.0 0.7 .
1 121 CYS 4 23 19 13 68.4 0.6 .
1 122 LEU 7 39 61 20 32.8 -1.2 >sigma
1 123 LYS 7 44 44 32 72.7 0.8 .
1 124 SER 4 32 27 22 81.5 1.2 >sigma
1 125 LEU 7 23 65 14 21.5 -1.7 >sigma
1 126 ASP 4 28 22 20 90.9 1.7 >sigma
1 127 LEU 7 12 57 9 15.8 -2.0 >sigma
1 128 PHE 7 29 33 25 75.8 0.9 .
1 129 ASN 6 13 12 9 75.0 0.9 .
1 130 CYS 4 22 22 15 68.2 0.6 .
1 131 GLU 5 21 26 16 61.5 0.2 .
1 132 VAL 5 48 61 34 55.7 -0.0 .
1 133 THR 4 32 31 22 71.0 0.7 .
1 134 ASN 6 23 14 12 85.7 1.4 >sigma
1 135 LEU 7 44 32 25 78.1 1.1 >sigma
1 136 ASN 6 8 6 4 66.7 0.5 .
1 137 ASP 4 7 10 6 60.0 0.2 .
1 138 TYR 6 30 46 22 47.8 -0.4 .
1 139 ARG 7 20 29 15 51.7 -0.2 .
1 140 GLU 5 14 20 13 65.0 0.4 .
1 141 SER 4 29 25 14 56.0 -0.0 .
1 142 VAL 5 41 57 27 47.4 -0.5 .
1 143 PHE 7 44 43 29 67.4 0.5 .
1 144 LYS 7 22 22 11 50.0 -0.3 .
1 145 LEU 7 38 56 26 46.4 -0.5 .
1 146 LEU 7 36 68 25 36.8 -1.0 .
1 147 PRO 5 9 12 7 58.3 0.1 .
1 148 GLN 7 30 34 19 55.9 -0.0 .
1 149 LEU 7 47 59 28 47.5 -0.4 .
1 150 THR 4 32 29 22 75.9 1.0 .
1 151 TYR 6 62 51 38 74.5 0.9 .
1 152 LEU 7 37 52 26 50.0 -0.3 .
1 153 ASP 4 13 17 11 64.7 0.4 .
1 154 GLY 3 13 16 8 50.0 -0.3 .
1 155 TYR 6 45 29 25 86.2 1.5 >sigma
1 156 ASP 4 31 26 19 73.1 0.8 .
1 157 ARG 7 18 19 11 57.9 0.1 .
1 158 GLU 5 22 20 11 55.0 -0.1 .
1 159 ASP 4 24 14 11 78.6 1.1 >sigma
1 160 GLN 7 26 23 14 60.9 0.2 .
1 161 GLU 5 33 17 17 100.0 2.1 >sigma
1 162 ALA 3 36 19 18 94.7 1.9 >sigma
1 163 PRO 5 18 13 9 69.2 0.6 .
1 164 ASP 4 12 8 6 75.0 0.9 .
1 165 SER 4 6 10 4 40.0 -0.8 .
1 166 ASP 4 4 8 3 37.5 -0.9 .
1 167 ALA 3 8 10 7 70.0 0.7 .
1 168 GLU 5 2 2 2 100.0 2.1 >sigma
stop_
save_
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