NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
375361 |
1f2h   |
4636 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1f2h
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 169
_NOE_completeness_stats.Total_atom_count 2608
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 927
_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 38.9
_NOE_completeness_stats.Constraint_unexpanded_count 1868
_NOE_completeness_stats.Constraint_count 1868
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2248
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 102
_NOE_completeness_stats.Constraint_intraresidue_count 433
_NOE_completeness_stats.Constraint_surplus_count 9
_NOE_completeness_stats.Constraint_observed_count 1324
_NOE_completeness_stats.Constraint_expected_count 2240
_NOE_completeness_stats.Constraint_matched_count 872
_NOE_completeness_stats.Constraint_unmatched_count 452
_NOE_completeness_stats.Constraint_exp_nonobs_count 1368
_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 504 783 402 51.3 1.0 .
medium-range 359 540 198 36.7 -0.2 .
long-range 461 917 272 29.7 -0.8 .
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 54 27 0 0 1 15 7 0 0 2 . 2 50.0 50.0
shell 2.00 2.50 267 152 0 22 7 63 18 1 18 13 . 10 56.9 55.8
shell 2.50 3.00 418 229 0 15 13 94 26 1 27 35 . 18 54.8 55.2
shell 3.00 3.50 528 191 0 0 11 56 28 0 47 35 . 14 36.2 47.3
shell 3.50 4.00 973 273 0 0 1 72 18 0 113 53 . 16 28.1 38.9
shell 4.00 4.50 1629 191 0 0 0 9 20 0 89 58 . 15 11.7 27.5
shell 4.50 5.00 2115 123 0 0 0 0 9 0 57 38 . 19 5.8 19.8
shell 5.00 5.50 2393 82 0 0 0 0 1 0 30 35 . 16 3.4 15.1
shell 5.50 6.00 2883 44 0 0 0 0 0 0 0 32 . 12 1.5 11.7
shell 6.00 6.50 3175 10 0 0 0 0 0 0 0 4 . 6 0.3 9.2
shell 6.50 7.00 3544 2 0 0 0 0 0 0 0 0 . 2 0.1 7.4
shell 7.00 7.50 3676 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 7.50 8.00 4064 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 8.00 8.50 4545 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.50 9.00 4858 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
sums . . 35122 1324 0 37 33 309 127 2 381 305 . 130 . .
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 3 0 0.0 -2.2 >sigma
1 2 ALA 3 0 6 0 0.0 -2.2 >sigma
1 3 ALA 3 1 8 0 0.0 -2.2 >sigma
1 4 GLY 3 2 7 1 14.3 -1.4 >sigma
1 5 GLN 7 1 8 1 12.5 -1.5 >sigma
1 6 ASN 6 0 5 0 0.0 -2.2 >sigma
1 7 GLY 3 0 5 0 0.0 -2.2 >sigma
1 8 HIS 6 1 14 1 7.1 -1.8 >sigma
1 9 GLU 5 2 11 1 9.1 -1.7 >sigma
1 10 GLU 5 1 8 0 0.0 -2.2 >sigma
1 11 TRP 10 20 42 10 23.8 -0.8 .
1 12 VAL 5 9 30 5 16.7 -1.2 >sigma
1 13 GLY 3 9 20 6 30.0 -0.5 .
1 14 SER 4 13 21 7 33.3 -0.3 .
1 15 ALA 3 24 30 17 56.7 1.1 >sigma
1 16 TYR 6 29 35 19 54.3 0.9 .
1 17 LEU 7 41 61 25 41.0 0.2 .
1 18 PHE 7 40 43 26 60.5 1.3 >sigma
1 19 VAL 5 31 35 16 45.7 0.4 .
1 20 GLU 5 15 25 10 40.0 0.1 .
1 21 SER 4 18 26 11 42.3 0.2 .
1 22 SER 4 7 16 4 25.0 -0.8 .
1 23 LEU 7 19 38 9 23.7 -0.8 .
1 24 ASP 4 5 9 4 44.4 0.4 .
1 25 LYS 7 5 17 4 23.5 -0.8 .
1 26 VAL 5 13 25 8 32.0 -0.4 .
1 27 VAL 5 4 15 3 20.0 -1.1 >sigma
1 28 LEU 7 7 31 3 9.7 -1.6 >sigma
1 29 SER 4 12 25 5 20.0 -1.1 >sigma
1 30 ASP 4 7 18 6 33.3 -0.3 .
1 31 ALA 3 9 20 5 25.0 -0.8 .
1 32 TYR 6 31 48 17 35.4 -0.2 .
1 33 ALA 3 15 19 10 52.6 0.8 .
1 34 HIS 6 22 22 11 50.0 0.7 .
1 35 PRO 5 14 18 11 61.1 1.3 >sigma
1 36 GLN 7 12 19 9 47.4 0.5 .
1 37 GLN 7 27 28 16 57.1 1.1 >sigma
1 38 LYS 7 29 64 21 32.8 -0.3 .
1 39 VAL 5 31 38 19 50.0 0.7 .
1 40 ALA 3 18 20 15 75.0 2.1 >sigma
1 41 VAL 5 32 43 27 62.8 1.4 >sigma
1 42 TYR 6 55 54 33 61.1 1.3 >sigma
1 43 ARG 7 23 40 17 42.5 0.3 .
1 44 ALA 3 16 17 11 64.7 1.5 >sigma
1 45 LEU 7 28 43 20 46.5 0.5 .
1 46 GLN 7 24 46 16 34.8 -0.2 .
1 47 ALA 3 12 19 10 52.6 0.8 .
1 48 ALA 3 12 17 11 64.7 1.5 >sigma
1 49 LEU 7 27 47 16 34.0 -0.2 .
1 50 ALA 3 13 19 10 52.6 0.8 .
1 51 GLU 5 10 13 8 61.5 1.4 >sigma
1 52 SER 4 19 17 13 76.5 2.2 >sigma
1 53 GLY 3 13 17 7 41.2 0.2 .
1 54 GLY 3 16 29 11 37.9 -0.0 .
1 55 SER 4 18 22 12 54.5 0.9 .
1 56 PRO 5 12 29 9 31.0 -0.4 .
1 57 ASP 4 13 15 10 66.7 1.7 >sigma
1 58 VAL 5 30 40 18 45.0 0.4 .
1 59 LEU 7 46 67 26 38.8 0.0 .
1 60 GLN 7 8 25 4 16.0 -1.3 >sigma
1 61 MET 6 22 41 19 46.3 0.5 .
1 62 LEU 7 14 46 10 21.7 -1.0 .
1 63 LYS 7 14 49 11 22.4 -0.9 .
1 64 ILE 6 31 67 19 28.4 -0.6 .
1 65 HIS 6 20 32 15 46.9 0.5 .
1 66 ARG 7 13 38 8 21.1 -1.0 .
1 67 SER 4 12 10 6 60.0 1.3 >sigma
1 68 ASP 4 8 5 2 40.0 0.1 .
1 69 PRO 5 9 10 3 30.0 -0.5 .
1 70 GLN 7 13 23 7 30.4 -0.4 .
1 71 LEU 7 48 53 22 41.5 0.2 .
1 72 ILE 6 40 45 24 53.3 0.9 .
1 73 VAL 5 22 47 14 29.8 -0.5 .
1 74 GLN 7 21 44 9 20.5 -1.0 >sigma
1 75 LEU 7 30 58 18 31.0 -0.4 .
1 76 ARG 7 7 48 2 4.2 -2.0 >sigma
1 77 PHE 7 44 51 28 54.9 1.0 .
1 78 CYS 4 9 18 7 38.9 0.0 .
1 79 GLY 3 3 15 1 6.7 -1.8 >sigma
1 80 ARG 7 3 26 2 7.7 -1.8 >sigma
1 81 GLN 7 8 16 7 43.8 0.3 .
1 82 PRO 5 22 39 15 38.5 0.0 .
1 83 CYS 4 18 25 13 52.0 0.8 .
1 84 GLY 3 13 14 9 64.3 1.5 >sigma
1 85 ARG 7 16 30 15 50.0 0.7 .
1 86 PHE 7 52 53 32 60.4 1.3 >sigma
1 87 LEU 7 31 40 19 47.5 0.5 .
1 88 ARG 7 13 28 11 39.3 0.1 .
1 89 ALA 3 18 22 14 63.6 1.5 >sigma
1 90 TYR 6 35 42 24 57.1 1.1 >sigma
1 91 ARG 7 19 33 11 33.3 -0.3 .
1 92 GLU 5 13 25 9 36.0 -0.1 .
1 93 GLY 3 9 15 7 46.7 0.5 .
1 94 ALA 3 9 19 6 31.6 -0.4 .
1 95 LEU 7 13 26 8 30.8 -0.4 .
1 96 ARG 7 12 25 10 40.0 0.1 .
1 97 ALA 3 16 26 11 42.3 0.2 .
1 98 ALA 3 9 16 8 50.0 0.7 .
1 99 LEU 7 17 37 8 21.6 -1.0 .
1 100 GLN 7 22 41 14 34.1 -0.2 .
1 101 ARG 7 20 36 14 38.9 0.0 .
1 102 SER 4 12 18 9 50.0 0.7 .
1 103 LEU 7 26 43 16 37.2 -0.1 .
1 104 ALA 3 33 33 24 72.7 2.0 >sigma
1 105 ALA 3 12 14 5 35.7 -0.1 .
1 106 ALA 3 10 17 5 29.4 -0.5 .
1 107 LEU 7 17 27 14 51.9 0.8 .
1 108 ALA 3 10 14 8 57.1 1.1 >sigma
1 109 GLN 7 20 26 16 61.5 1.4 >sigma
1 110 HIS 6 3 10 2 20.0 -1.1 >sigma
1 111 SER 4 12 19 8 42.1 0.2 .
1 112 VAL 5 30 39 19 48.7 0.6 .
1 113 PRO 5 14 32 9 28.1 -0.6 .
1 114 LEU 7 21 29 13 44.8 0.4 .
1 115 GLN 7 11 22 7 31.8 -0.4 .
1 116 LEU 7 27 31 15 48.4 0.6 .
1 117 GLU 5 20 33 15 45.5 0.4 .
1 118 LEU 7 29 55 19 34.5 -0.2 .
1 119 ARG 7 25 36 16 44.4 0.4 .
1 120 ALA 3 22 26 12 46.2 0.5 .
1 121 GLY 3 5 17 5 29.4 -0.5 .
1 122 ALA 3 5 9 5 55.6 1.0 >sigma
1 123 GLU 5 9 18 5 27.8 -0.6 .
1 124 ARG 7 13 19 5 26.3 -0.7 .
1 125 LEU 7 11 58 9 15.5 -1.3 >sigma
1 126 ASP 4 15 17 13 76.5 2.2 >sigma
1 127 ALA 3 10 20 8 40.0 0.1 .
1 128 LEU 7 15 50 13 26.0 -0.7 .
1 129 LEU 7 22 31 15 48.4 0.6 .
1 130 ALA 3 8 10 6 60.0 1.3 >sigma
1 131 ASP 4 9 21 6 28.6 -0.6 .
1 132 GLU 5 11 19 7 36.8 -0.1 .
1 133 GLU 5 10 20 7 35.0 -0.2 .
1 134 ARG 7 10 23 6 26.1 -0.7 .
1 135 CYS 4 16 27 11 40.7 0.1 .
1 136 LEU 7 24 39 16 41.0 0.2 .
1 137 SER 4 10 16 8 50.0 0.7 .
1 138 CYS 4 13 21 11 52.4 0.8 .
1 139 ILE 6 38 57 26 45.6 0.4 .
1 140 LEU 7 15 40 9 22.5 -0.9 .
1 141 ALA 3 8 18 7 38.9 0.0 .
1 142 GLN 7 13 15 7 46.7 0.5 .
1 143 GLN 7 10 7 5 71.4 1.9 >sigma
1 144 PRO 5 10 26 8 30.8 -0.4 .
1 145 ASP 4 6 13 3 23.1 -0.9 .
1 146 ARG 7 8 25 5 20.0 -1.1 >sigma
1 147 LEU 7 9 16 4 25.0 -0.8 .
1 148 ARG 7 8 18 5 27.8 -0.6 .
1 149 ASP 4 15 27 11 40.7 0.1 .
1 150 GLU 5 7 15 6 40.0 0.1 .
1 151 GLU 5 10 15 7 46.7 0.5 .
1 152 LEU 7 18 48 14 29.2 -0.5 .
1 153 ALA 3 11 18 6 33.3 -0.3 .
1 154 GLU 5 10 15 8 53.3 0.9 .
1 155 LEU 7 20 38 14 36.8 -0.1 .
1 156 GLU 5 19 27 14 51.9 0.8 .
1 157 ASP 4 15 20 14 70.0 1.8 >sigma
1 158 ALA 3 16 16 11 68.8 1.8 >sigma
1 159 LEU 7 26 49 19 38.8 0.0 .
1 160 ARG 7 14 19 9 47.4 0.5 .
1 161 ASN 6 10 14 8 57.1 1.1 >sigma
1 162 LEU 7 9 17 8 47.1 0.5 .
1 163 LYS 7 7 29 4 13.8 -1.4 >sigma
1 164 CYS 4 1 5 1 20.0 -1.1 >sigma
1 165 GLY 3 1 6 1 16.7 -1.2 >sigma
1 166 SER 4 1 4 1 25.0 -0.8 .
1 167 GLY 3 1 5 1 20.0 -1.1 >sigma
1 168 ALA 3 2 7 2 28.6 -0.6 .
1 169 ARG 7 1 6 1 16.7 -1.2 >sigma
stop_
save_
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