NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
389451 |
1nmv   |
cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1nmv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 163
_NOE_completeness_stats.Total_atom_count 2526
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 900
_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 37.8
_NOE_completeness_stats.Constraint_unexpanded_count 1411
_NOE_completeness_stats.Constraint_count 1411
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2151
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 157
_NOE_completeness_stats.Constraint_intraresidue_count 111
_NOE_completeness_stats.Constraint_surplus_count 19
_NOE_completeness_stats.Constraint_observed_count 1124
_NOE_completeness_stats.Constraint_expected_count 2135
_NOE_completeness_stats.Constraint_matched_count 808
_NOE_completeness_stats.Constraint_unmatched_count 316
_NOE_completeness_stats.Constraint_exp_nonobs_count 1327
_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 464 668 348 52.1 1.0 >sigma
medium-range 210 402 128 31.8 -0.5 .
long-range 450 1065 332 31.2 -0.5 .
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 25 13 0 3 3 2 2 2 0 1 . 0 52.0 52.0
shell 2.00 2.50 212 166 1 85 32 16 15 9 0 8 . 0 78.3 75.5
shell 2.50 3.00 394 222 0 24 91 23 36 31 0 17 . 0 56.3 63.5
shell 3.00 3.50 577 217 0 0 48 60 36 40 1 32 . 0 37.6 51.2
shell 3.50 4.00 927 190 0 0 0 28 72 46 6 38 . 0 20.5 37.8
shell 4.00 4.50 1459 186 0 0 0 1 27 93 0 64 . 1 12.7 27.7
shell 4.50 5.00 1916 94 0 0 0 0 0 36 1 56 . 1 4.9 19.7
shell 5.00 5.50 2430 28 0 0 0 0 0 0 0 28 . 0 1.2 14.1
shell 5.50 6.00 2784 8 0 0 0 0 0 0 0 7 . 1 0.3 10.5
shell 6.00 6.50 3048 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 6.50 7.00 3277 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
shell 7.00 7.50 3634 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 7.50 8.00 3906 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 8.00 8.50 4232 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 8.50 9.00 4449 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
sums . . 33270 1124 1 112 174 130 188 257 8 251 . 3 . .
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 -2.3 >sigma
1 2 ALA 3 2 7 2 28.6 -0.6 .
1 3 ASP 4 4 7 4 57.1 1.1 >sigma
1 4 GLU 5 5 9 5 55.6 1.0 >sigma
1 5 GLU 5 4 10 4 40.0 0.1 .
1 6 LYS 7 5 14 3 21.4 -1.0 >sigma
1 7 LEU 7 15 48 12 25.0 -0.8 .
1 8 PRO 5 8 29 6 20.7 -1.0 >sigma
1 9 PRO 5 9 10 6 60.0 1.3 >sigma
1 10 GLY 3 9 19 7 36.8 -0.1 .
1 11 TRP 10 34 62 22 35.5 -0.2 .
1 12 GLU 5 15 11 6 54.5 0.9 .
1 13 LYS 7 14 24 8 33.3 -0.3 .
1 14 ARG 7 8 15 5 33.3 -0.3 .
1 15 MET 6 14 26 10 38.5 -0.0 .
1 16 SER 4 10 17 7 41.2 0.2 .
1 17 ARG 7 4 6 2 33.3 -0.3 .
1 18 SER 4 5 5 3 60.0 1.3 >sigma
1 19 SER 4 6 12 3 25.0 -0.8 .
1 20 GLY 3 3 11 3 27.3 -0.7 .
1 21 ARG 7 6 20 4 20.0 -1.1 >sigma
1 22 VAL 5 10 25 6 24.0 -0.9 .
1 23 TYR 6 19 46 14 30.4 -0.5 .
1 24 TYR 6 22 45 18 40.0 0.1 .
1 25 PHE 7 23 43 16 37.2 -0.1 .
1 26 ASN 6 14 35 10 28.6 -0.6 .
1 27 HIS 6 14 21 11 52.4 0.8 .
1 28 ILE 6 8 26 7 26.9 -0.7 .
1 29 THR 4 5 16 4 25.0 -0.8 .
1 30 ASN 6 11 16 9 56.3 1.0 >sigma
1 31 ALA 3 7 19 6 31.6 -0.4 .
1 32 SER 4 8 22 8 36.4 -0.1 .
1 33 GLN 7 5 20 4 20.0 -1.1 >sigma
1 34 TRP 10 7 26 5 19.2 -1.1 >sigma
1 35 GLU 5 9 11 6 54.5 0.9 .
1 36 ARG 7 6 19 5 26.3 -0.7 .
1 37 PRO 5 16 42 10 23.8 -0.9 .
1 38 SER 4 8 20 6 30.0 -0.5 .
1 39 GLY 3 4 6 4 66.7 1.7 >sigma
1 40 ASN 6 2 8 1 12.5 -1.5 >sigma
1 41 SER 4 0 8 0 0.0 -2.3 >sigma
1 42 SER 4 0 8 0 0.0 -2.3 >sigma
1 43 SER 4 0 8 0 0.0 -2.3 >sigma
1 44 GLY 3 0 7 0 0.0 -2.3 >sigma
1 45 GLY 3 0 6 0 0.0 -2.3 >sigma
1 46 LYS 7 0 8 0 0.0 -2.3 >sigma
1 47 ASN 6 3 8 3 37.5 -0.1 .
1 48 GLY 3 3 6 3 50.0 0.7 .
1 49 GLN 7 1 8 1 12.5 -1.5 >sigma
1 50 GLY 3 1 8 1 12.5 -1.5 >sigma
1 51 GLU 5 0 8 0 0.0 -2.3 >sigma
1 52 PRO 5 7 12 4 33.3 -0.3 .
1 53 ALA 3 8 9 6 66.7 1.7 >sigma
1 54 ARG 7 17 26 14 53.8 0.9 .
1 55 VAL 5 30 35 20 57.1 1.1 >sigma
1 56 ARG 7 18 38 12 31.6 -0.4 .
1 57 CYS 4 19 23 12 52.2 0.8 .
1 58 SER 4 27 26 16 61.5 1.4 >sigma
1 59 HIS 6 43 46 27 58.7 1.2 >sigma
1 60 LEU 7 29 63 21 33.3 -0.3 .
1 61 LEU 7 29 67 21 31.3 -0.4 .
1 62 VAL 5 25 53 19 35.8 -0.2 .
1 63 LYS 7 17 73 12 16.4 -1.3 >sigma
1 64 HIS 6 28 39 21 53.8 0.9 .
1 65 SER 4 6 23 5 21.7 -1.0 .
1 66 GLN 7 11 11 7 63.6 1.5 >sigma
1 67 SER 4 16 27 9 33.3 -0.3 .
1 68 ARG 7 10 16 7 43.8 0.3 .
1 69 ARG 7 6 12 5 41.7 0.2 .
1 70 PRO 5 11 31 7 22.6 -0.9 .
1 71 SER 4 10 16 7 43.8 0.3 .
1 72 SER 4 13 25 8 32.0 -0.4 .
1 73 TRP 10 23 27 13 48.1 0.6 .
1 74 ARG 7 10 21 6 28.6 -0.6 .
1 75 GLN 7 8 20 7 35.0 -0.2 .
1 76 GLU 5 3 14 3 21.4 -1.0 >sigma
1 77 LYS 7 3 13 2 15.4 -1.4 >sigma
1 78 ILE 6 17 58 15 25.9 -0.7 .
1 79 THR 4 4 14 4 28.6 -0.6 .
1 80 ARG 7 8 38 7 18.4 -1.2 >sigma
1 81 THR 4 9 19 7 36.8 -0.1 .
1 82 LYS 7 5 12 5 41.7 0.2 .
1 83 GLU 5 11 14 8 57.1 1.1 >sigma
1 84 GLU 5 16 27 11 40.7 0.1 .
1 85 ALA 3 23 33 17 51.5 0.8 .
1 86 LEU 7 15 39 14 35.9 -0.2 .
1 87 GLU 5 13 21 11 52.4 0.8 .
1 88 LEU 7 12 40 10 25.0 -0.8 .
1 89 ILE 6 29 76 23 30.3 -0.5 .
1 90 ASN 6 18 24 13 54.2 0.9 .
1 91 GLY 3 14 15 9 60.0 1.3 >sigma
1 92 TYR 6 38 57 29 50.9 0.7 .
1 93 ILE 6 22 48 17 35.4 -0.2 .
1 94 GLN 7 14 18 9 50.0 0.7 .
1 95 LYS 7 18 39 14 35.9 -0.2 .
1 96 ILE 6 33 67 28 41.8 0.2 .
1 97 LYS 7 16 26 12 46.2 0.5 .
1 98 SER 4 16 14 11 78.6 2.4 >sigma
1 99 GLY 3 10 9 7 77.8 2.3 >sigma
1 100 GLU 5 13 18 9 50.0 0.7 .
1 101 GLU 5 15 34 10 29.4 -0.5 .
1 102 ASP 4 9 13 6 46.2 0.5 .
1 103 PHE 7 42 67 34 50.7 0.7 .
1 104 GLU 5 12 23 9 39.1 0.0 .
1 105 SER 4 10 16 7 43.8 0.3 .
1 106 LEU 7 26 56 21 37.5 -0.1 .
1 107 ALA 3 22 39 16 41.0 0.2 .
1 108 SER 4 20 33 16 48.5 0.6 .
1 109 GLN 7 18 15 13 86.7 2.8 >sigma
1 110 PHE 7 28 40 23 57.5 1.1 >sigma
1 111 SER 4 15 26 8 30.8 -0.5 .
1 112 ASP 4 15 32 10 31.3 -0.4 .
1 113 CYS 4 16 35 13 37.1 -0.1 .
1 114 SER 4 8 9 4 44.4 0.4 .
1 115 SER 4 16 24 11 45.8 0.4 .
1 116 ALA 3 25 29 16 55.2 1.0 .
1 117 LYS 7 10 15 9 60.0 1.3 >sigma
1 118 ALA 3 14 22 11 50.0 0.7 .
1 119 ARG 7 14 37 10 27.0 -0.7 .
1 120 GLY 3 23 22 14 63.6 1.5 >sigma
1 121 ASP 4 17 18 11 61.1 1.3 >sigma
1 122 LEU 7 27 35 19 54.3 0.9 .
1 123 GLY 3 10 12 8 66.7 1.7 >sigma
1 124 ALA 3 13 20 8 40.0 0.1 .
1 125 PHE 7 33 50 24 48.0 0.6 .
1 126 SER 4 17 18 11 61.1 1.3 >sigma
1 127 ARG 7 11 24 6 25.0 -0.8 .
1 128 GLY 3 12 10 5 50.0 0.7 .
1 129 GLN 7 11 20 7 35.0 -0.2 .
1 130 MET 6 12 33 9 27.3 -0.7 .
1 131 GLN 7 10 27 4 14.8 -1.4 >sigma
1 132 LYS 7 4 14 2 14.3 -1.4 >sigma
1 133 PRO 5 7 29 7 24.1 -0.8 .
1 134 PHE 7 31 61 20 32.8 -0.3 .
1 135 GLU 5 21 40 15 37.5 -0.1 .
1 136 ASP 4 15 18 12 66.7 1.7 >sigma
1 137 ALA 3 19 25 13 52.0 0.8 .
1 138 SER 4 16 33 11 33.3 -0.3 .
1 139 PHE 7 32 49 23 46.9 0.5 .
1 140 ALA 3 7 14 7 50.0 0.7 .
1 141 LEU 7 11 42 8 19.0 -1.1 >sigma
1 142 ARG 7 8 20 7 35.0 -0.2 .
1 143 THR 4 12 18 8 44.4 0.4 .
1 144 GLY 3 10 12 6 50.0 0.7 .
1 145 GLU 5 16 27 11 40.7 0.1 .
1 146 MET 6 26 48 20 41.7 0.2 .
1 147 SER 4 20 26 15 57.7 1.1 >sigma
1 148 GLY 3 9 7 5 71.4 1.9 >sigma
1 149 PRO 5 15 30 12 40.0 0.1 .
1 150 VAL 5 24 33 16 48.5 0.6 .
1 151 PHE 7 18 25 14 56.0 1.0 >sigma
1 152 THR 4 9 24 6 25.0 -0.8 .
1 153 ASP 4 9 13 7 53.8 0.9 .
1 154 SER 4 10 25 9 36.0 -0.1 .
1 155 GLY 3 14 23 11 47.8 0.6 .
1 156 ILE 6 37 67 32 47.8 0.5 .
1 157 HIS 6 27 41 18 43.9 0.3 .
1 158 ILE 6 21 69 14 20.3 -1.1 >sigma
1 159 ILE 6 25 64 17 26.6 -0.7 .
1 160 LEU 7 22 44 13 29.5 -0.5 .
1 161 ARG 7 18 36 11 30.6 -0.5 .
1 162 THR 4 11 20 7 35.0 -0.2 .
1 163 GLU 5 6 12 5 41.7 0.2 .
stop_
save_
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