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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432491 |
2jsd   |
15361 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jsd
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 165
_NOE_completeness_stats.Total_atom_count 2446
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 836
_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 46.0
_NOE_completeness_stats.Constraint_unexpanded_count 2487
_NOE_completeness_stats.Constraint_count 2487
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2134
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 19
_NOE_completeness_stats.Constraint_intraresidue_count 362
_NOE_completeness_stats.Constraint_surplus_count 82
_NOE_completeness_stats.Constraint_observed_count 2024
_NOE_completeness_stats.Constraint_expected_count 2081
_NOE_completeness_stats.Constraint_matched_count 958
_NOE_completeness_stats.Constraint_unmatched_count 1066
_NOE_completeness_stats.Constraint_exp_nonobs_count 1123
_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 683 628 347 55.3 1.0 >sigma
medium-range 459 399 176 44.1 -0.3 .
long-range 882 1054 435 41.3 -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 3 1 0 0 0 0 0 1 0 0 . 0 33.3 33.3
shell 2.00 2.50 218 130 1 18 27 13 7 1 7 13 . 43 59.6 59.3
shell 2.50 3.00 407 241 0 13 38 43 20 13 5 11 . 98 59.2 59.2
shell 3.00 3.50 558 270 0 0 18 37 26 19 23 11 . 136 48.4 54.1
shell 3.50 4.00 895 316 0 0 2 38 58 29 12 10 . 167 35.3 46.0
shell 4.00 4.50 1399 390 0 0 0 1 50 79 35 36 . 189 27.9 38.7
shell 4.50 5.00 1983 301 0 0 0 0 1 57 44 18 . 181 15.2 30.2
shell 5.00 5.50 2320 218 0 0 0 0 0 0 28 33 . 157 9.4 24.0
shell 5.50 6.00 2741 129 0 0 0 0 0 0 1 16 . 112 4.7 19.0
shell 6.00 6.50 2995 27 0 0 0 0 0 0 0 0 . 27 0.9 15.0
shell 6.50 7.00 3346 1 0 0 0 0 0 0 0 0 . 1 0.0 12.0
shell 7.00 7.50 3807 0 0 0 0 0 0 0 0 0 . 0 0.0 9.8
shell 7.50 8.00 4110 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 8.00 8.50 4490 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 8.50 9.00 4833 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
sums . . 34105 2024 1 31 85 132 162 199 155 148 . 1,111 . .
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 GLU 5 0 9 0 0.0 -2.8 >sigma
1 3 PRO 5 12 12 6 50.0 0.2 .
1 4 LYS 7 17 38 11 28.9 -1.1 >sigma
1 5 TRP 10 40 49 21 42.9 -0.2 .
1 6 LYS 7 8 7 3 42.9 -0.2 .
1 7 LYS 7 25 31 15 48.4 0.1 .
1 8 ASN 6 17 32 8 25.0 -1.3 >sigma
1 9 THR 4 23 17 14 82.4 2.2 >sigma
1 10 LEU 7 61 51 31 60.8 0.9 .
1 11 THR 4 43 24 18 75.0 1.7 >sigma
1 12 TYR 6 55 44 30 68.2 1.3 >sigma
1 13 ARG 7 36 38 23 60.5 0.8 .
1 14 ILE 6 33 30 10 33.3 -0.8 .
1 15 SER 4 9 12 3 25.0 -1.3 >sigma
1 16 LYS 7 37 29 20 69.0 1.4 >sigma
1 17 TYR 6 42 35 24 68.6 1.3 >sigma
1 18 THR 4 32 33 22 66.7 1.2 >sigma
1 19 PRO 5 5 11 2 18.2 -1.7 >sigma
1 20 SER 4 12 19 8 42.1 -0.3 .
1 21 MET 6 49 40 21 52.5 0.4 .
1 22 SER 4 27 17 11 64.7 1.1 >sigma
1 23 SER 4 18 16 10 62.5 1.0 .
1 24 VAL 5 29 22 13 59.1 0.8 .
1 25 GLU 5 39 35 16 45.7 -0.0 .
1 26 VAL 5 60 54 31 57.4 0.7 .
1 27 ASP 4 32 21 15 71.4 1.5 >sigma
1 28 LYS 7 27 30 16 53.3 0.4 .
1 29 ALA 3 41 32 17 53.1 0.4 .
1 30 VAL 5 28 42 11 26.2 -1.2 >sigma
1 31 GLU 5 24 21 15 71.4 1.5 >sigma
1 32 MET 6 35 31 14 45.2 -0.1 .
1 33 ALA 3 35 36 22 61.1 0.9 .
1 34 LEU 7 42 50 25 50.0 0.2 .
1 35 GLN 7 25 18 12 66.7 1.2 >sigma
1 36 ALA 3 27 27 10 37.0 -0.6 .
1 37 TRP 10 74 85 36 42.4 -0.2 .
1 38 SER 4 30 18 10 55.6 0.5 .
1 39 SER 4 24 16 10 62.5 1.0 .
1 40 ALA 3 33 22 11 50.0 0.2 .
1 41 VAL 5 64 45 29 64.4 1.1 >sigma
1 42 PRO 5 15 10 4 40.0 -0.4 .
1 43 LEU 7 53 61 17 27.9 -1.1 >sigma
1 44 SER 4 28 15 13 86.7 2.4 >sigma
1 45 PHE 7 63 59 28 47.5 0.1 .
1 46 VAL 5 30 14 10 71.4 1.5 >sigma
1 47 ARG 7 22 12 7 58.3 0.7 .
1 48 ILE 6 47 40 22 55.0 0.5 .
1 49 ASN 6 10 8 4 50.0 0.2 .
1 50 SER 4 12 9 7 77.8 1.9 >sigma
1 51 GLY 3 9 5 2 40.0 -0.4 .
1 52 GLU 5 15 8 6 75.0 1.7 >sigma
1 53 ALA 3 36 27 20 74.1 1.7 >sigma
1 54 ASP 4 21 18 13 72.2 1.6 >sigma
1 55 ILE 6 48 48 26 54.2 0.5 .
1 56 MET 6 19 25 8 32.0 -0.9 .
1 57 ILE 6 46 44 16 36.4 -0.6 .
1 58 SER 4 25 22 13 59.1 0.8 .
1 59 PHE 7 28 50 16 32.0 -0.9 .
1 60 GLU 5 29 19 12 63.2 1.0 >sigma
1 61 ASN 6 10 14 3 21.4 -1.5 >sigma
1 62 GLY 3 4 8 2 25.0 -1.3 >sigma
1 63 ASP 4 8 11 3 27.3 -1.2 >sigma
1 64 HIS 6 23 17 8 47.1 0.0 .
1 65 GLY 3 7 6 3 50.0 0.2 .
1 66 ASP 4 13 12 5 41.7 -0.3 .
1 67 SER 4 11 8 5 62.5 1.0 .
1 68 TYR 6 21 18 7 38.9 -0.5 .
1 69 PRO 5 18 13 7 53.8 0.4 .
1 70 PHE 7 15 15 10 66.7 1.2 >sigma
1 71 ASP 4 12 6 4 66.7 1.2 >sigma
1 72 GLY 3 7 8 3 37.5 -0.5 .
1 73 PRO 5 10 11 2 18.2 -1.7 >sigma
1 74 ARG 7 10 13 4 30.8 -0.9 .
1 75 GLY 3 9 7 4 57.1 0.6 .
1 76 THR 4 12 11 4 36.4 -0.6 .
1 77 LEU 7 35 41 19 46.3 -0.0 .
1 78 ALA 3 19 25 11 44.0 -0.1 .
1 79 HIS 6 23 19 9 47.4 0.1 .
1 80 ALA 3 30 28 18 64.3 1.1 >sigma
1 81 PHE 7 34 39 19 48.7 0.1 .
1 82 ALA 3 11 10 5 50.0 0.2 .
1 83 PRO 5 25 34 15 44.1 -0.1 .
1 84 GLY 3 9 13 8 61.5 0.9 .
1 85 GLU 5 8 10 6 60.0 0.8 .
1 86 GLY 3 7 9 4 44.4 -0.1 .
1 87 LEU 7 26 20 9 45.0 -0.1 .
1 88 GLY 3 10 19 7 36.8 -0.6 .
1 89 GLY 3 8 24 7 29.2 -1.0 >sigma
1 90 ASP 4 21 20 10 50.0 0.2 .
1 91 THR 4 39 29 21 72.4 1.6 >sigma
1 92 HIS 6 28 19 12 63.2 1.0 >sigma
1 93 PHE 7 52 45 28 62.2 1.0 .
1 94 ASP 4 22 14 8 57.1 0.6 .
1 95 ASN 6 17 23 6 26.1 -1.2 >sigma
1 96 ALA 3 13 19 6 31.6 -0.9 .
1 97 GLU 5 19 27 11 40.7 -0.3 .
1 98 LYS 7 19 20 8 40.0 -0.4 .
1 99 TRP 10 62 57 35 61.4 0.9 .
1 100 THR 4 27 25 16 64.0 1.1 >sigma
1 101 MET 6 20 25 10 40.0 -0.4 .
1 102 GLY 3 5 8 3 37.5 -0.5 .
1 103 THR 4 13 11 4 36.4 -0.6 .
1 104 ASN 6 10 12 4 33.3 -0.8 .
1 105 GLY 3 11 15 7 46.7 0.0 .
1 106 PHE 7 24 37 15 40.5 -0.4 .
1 107 ASN 6 10 16 5 31.3 -0.9 .
1 108 LEU 7 29 50 16 32.0 -0.9 .
1 109 PHE 7 33 60 20 33.3 -0.8 .
1 110 THR 4 33 28 14 50.0 0.2 .
1 111 VAL 5 31 37 18 48.6 0.1 .
1 112 ALA 3 27 32 14 43.8 -0.2 .
1 113 ALA 3 32 29 19 65.5 1.1 >sigma
1 114 HIS 6 28 36 15 41.7 -0.3 .
1 115 GLU 5 38 36 21 58.3 0.7 .
1 116 PHE 7 35 50 17 34.0 -0.8 .
1 117 GLY 3 21 30 8 26.7 -1.2 >sigma
1 118 HIS 6 36 25 17 68.0 1.3 >sigma
1 119 ALA 3 24 27 15 55.6 0.5 .
1 120 LEU 7 50 62 19 30.6 -1.0 .
1 121 GLY 3 18 20 10 50.0 0.2 .
1 122 LEU 7 40 56 22 39.3 -0.4 .
1 123 ALA 3 13 9 7 77.8 1.9 >sigma
1 124 HIS 6 18 20 6 30.0 -1.0 .
1 125 SER 4 22 18 11 61.1 0.9 .
1 126 THR 4 7 11 2 18.2 -1.7 >sigma
1 127 ASP 4 20 16 8 50.0 0.2 .
1 128 PRO 5 12 5 3 60.0 0.8 .
1 129 SER 4 9 10 4 40.0 -0.4 .
1 130 ALA 3 35 32 19 59.4 0.8 .
1 131 LEU 7 38 60 17 28.3 -1.1 >sigma
1 132 MET 6 45 43 20 46.5 0.0 .
1 133 TYR 6 31 30 11 36.7 -0.6 .
1 134 PRO 5 1 22 0 0.0 -2.8 >sigma
1 135 THR 4 10 17 7 41.2 -0.3 .
1 136 TYR 6 18 23 12 52.2 0.3 .
1 137 LYS 7 12 17 8 47.1 0.0 .
1 138 TYR 6 30 20 12 60.0 0.8 .
1 139 LYS 7 25 34 8 23.5 -1.4 >sigma
1 140 ASN 6 17 9 4 44.4 -0.1 .
1 141 PRO 5 23 21 5 23.8 -1.4 >sigma
1 142 TYR 6 8 10 2 20.0 -1.6 >sigma
1 143 GLY 3 4 8 1 12.5 -2.0 >sigma
1 144 PHE 7 42 42 14 33.3 -0.8 .
1 145 HIS 6 24 19 6 31.6 -0.9 .
1 146 LEU 7 59 54 25 46.3 -0.0 .
1 147 PRO 5 20 39 8 20.5 -1.6 >sigma
1 148 LYS 7 28 23 11 47.8 0.1 .
1 149 ASP 4 16 25 10 40.0 -0.4 .
1 150 ASP 4 29 36 14 38.9 -0.5 .
1 151 VAL 5 44 38 17 44.7 -0.1 .
1 152 LYS 7 18 21 7 33.3 -0.8 .
1 153 GLY 3 19 18 6 33.3 -0.8 .
1 154 ILE 6 59 78 31 39.7 -0.4 .
1 155 GLN 7 28 27 14 51.9 0.3 .
1 156 ALA 3 18 13 7 53.8 0.4 .
1 157 LEU 7 38 62 18 29.0 -1.1 >sigma
1 158 TYR 6 44 56 22 39.3 -0.4 .
1 159 GLY 3 14 9 5 55.6 0.5 .
1 160 PRO 5 2 3 1 33.3 -0.8 .
stop_
save_
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