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 |
|
|
577385 |
2mp4   |
18356 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mp4
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 165
_NOE_completeness_stats.Total_atom_count 2568
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 886
_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 35.3
_NOE_completeness_stats.Constraint_unexpanded_count 2445
_NOE_completeness_stats.Constraint_count 2445
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2286
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 74
_NOE_completeness_stats.Constraint_intraresidue_count 117
_NOE_completeness_stats.Constraint_surplus_count 294
_NOE_completeness_stats.Constraint_observed_count 1960
_NOE_completeness_stats.Constraint_expected_count 2154
_NOE_completeness_stats.Constraint_matched_count 761
_NOE_completeness_stats.Constraint_unmatched_count 1199
_NOE_completeness_stats.Constraint_exp_nonobs_count 1393
_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 663 724 421 58.1 1.0 .
medium-range 676 483 156 32.3 -0.2 .
long-range 621 947 184 19.4 -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 23 9 0 0 0 0 0 0 0 2 . 7 39.1 39.1
shell 2.00 2.50 196 104 0 0 0 0 0 0 7 52 . 45 53.1 51.6
shell 2.50 3.00 348 167 0 0 0 0 0 0 8 54 . 105 48.0 49.4
shell 3.00 3.50 599 216 0 0 0 0 0 0 0 23 . 193 36.1 42.5
shell 3.50 4.00 988 265 0 0 0 0 0 0 0 22 . 243 26.8 35.3
shell 4.00 4.50 1633 426 0 0 0 0 0 0 0 4 . 422 26.1 31.3
shell 4.50 5.00 2176 275 0 0 0 0 0 0 0 0 . 275 12.6 24.5
shell 5.00 5.50 2641 234 0 0 0 0 0 0 0 0 . 234 8.9 19.7
shell 5.50 6.00 3083 157 0 0 0 0 0 0 0 0 . 157 5.1 15.9
shell 6.00 6.50 3404 74 0 0 0 0 0 0 0 0 . 74 2.2 12.8
shell 6.50 7.00 3799 28 0 0 0 0 0 0 0 0 . 28 0.7 10.3
shell 7.00 7.50 4052 5 0 0 0 0 0 0 0 0 . 5 0.1 8.5
shell 7.50 8.00 4351 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 8.00 8.50 4877 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 8.50 9.00 5143 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
sums . . 37313 1960 0 0 0 0 0 0 15 157 . 1,788 . .
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 5 12 0 0.0 -2.3 >sigma
1 2 SER 4 0 8 0 0.0 -2.3 >sigma
1 3 SER 4 2 5 1 20.0 -1.2 >sigma
1 4 GLY 3 7 9 4 44.4 0.2 .
1 5 VAL 5 29 42 13 31.0 -0.5 .
1 6 MET 6 19 19 9 47.4 0.4 .
1 7 VAL 5 24 37 11 29.7 -0.6 .
1 8 ASP 4 19 23 8 34.8 -0.3 .
1 9 PRO 5 4 13 3 23.1 -1.0 .
1 10 ASP 4 32 19 12 63.2 1.3 >sigma
1 11 VAL 5 42 53 17 32.1 -0.5 .
1 12 GLN 7 42 31 19 61.3 1.2 >sigma
1 13 THR 4 39 18 16 88.9 2.8 >sigma
1 14 SER 4 35 28 13 46.4 0.4 .
1 15 PHE 7 38 55 13 23.6 -1.0 .
1 16 GLN 7 33 20 13 65.0 1.4 >sigma
1 17 LYS 7 21 22 8 36.4 -0.2 .
1 18 LEU 7 56 40 20 50.0 0.6 .
1 19 SER 4 21 19 10 52.6 0.7 .
1 20 GLU 5 18 12 8 66.7 1.5 >sigma
1 21 GLY 3 9 9 4 44.4 0.2 .
1 22 ARG 7 10 20 5 25.0 -0.9 .
1 23 LYS 7 13 23 9 39.1 -0.1 .
1 24 GLU 5 17 24 7 29.2 -0.6 .
1 25 TYR 6 15 25 6 24.0 -0.9 .
1 26 ARG 7 13 27 7 25.9 -0.8 .
1 27 TYR 6 25 34 9 26.5 -0.8 .
1 28 ILE 6 54 54 18 33.3 -0.4 .
1 29 ILE 6 42 43 16 37.2 -0.2 .
1 30 PHE 7 31 65 12 18.5 -1.3 >sigma
1 31 LYS 7 30 45 12 26.7 -0.8 .
1 32 ILE 6 36 46 13 28.3 -0.7 .
1 33 ASP 4 31 20 9 45.0 0.3 .
1 34 GLU 5 9 10 4 40.0 -0.0 .
1 35 ASN 6 17 11 6 54.5 0.8 .
1 36 LYS 7 39 41 15 36.6 -0.2 .
1 37 VAL 5 30 49 12 24.5 -0.9 .
1 38 ILE 6 28 38 15 39.5 -0.0 .
1 39 VAL 5 41 29 16 55.2 0.9 .
1 40 GLU 5 19 27 8 29.6 -0.6 .
1 41 ALA 3 24 23 13 56.5 0.9 .
1 42 ALA 3 24 19 9 47.4 0.4 .
1 43 VAL 5 23 23 10 43.5 0.2 .
1 44 THR 4 25 41 13 31.7 -0.5 .
1 45 GLN 7 26 40 6 15.0 -1.5 >sigma
1 46 ASP 4 20 18 9 50.0 0.6 .
1 47 GLN 7 22 17 6 35.3 -0.3 .
1 48 LEU 7 36 37 11 29.7 -0.6 .
1 49 GLY 3 19 13 8 61.5 1.2 >sigma
1 50 ILE 6 35 45 16 35.6 -0.3 .
1 51 THR 4 10 11 8 72.7 1.9 >sigma
1 52 GLY 3 13 16 9 56.3 0.9 .
1 53 ASP 4 14 19 3 15.8 -1.4 >sigma
1 54 ASP 4 21 20 8 40.0 -0.0 .
1 55 TYR 6 27 39 10 25.6 -0.8 .
1 56 ASP 4 12 23 7 30.4 -0.6 .
1 57 ASP 4 16 20 6 30.0 -0.6 .
1 58 SER 4 17 13 5 38.5 -0.1 .
1 59 SER 4 18 25 9 36.0 -0.2 .
1 60 LYS 7 25 38 11 28.9 -0.6 .
1 61 ALA 3 22 21 10 47.6 0.4 .
1 62 ALA 3 23 33 12 36.4 -0.2 .
1 63 PHE 7 23 38 7 18.4 -1.3 >sigma
1 64 ASP 4 19 20 10 50.0 0.6 .
1 65 LYS 7 18 20 6 30.0 -0.6 .
1 66 PHE 7 19 33 9 27.3 -0.7 .
1 67 VAL 5 32 33 10 30.3 -0.6 .
1 68 GLU 5 21 27 11 40.7 0.0 .
1 69 ASP 4 18 18 9 50.0 0.6 .
1 70 VAL 5 24 30 13 43.3 0.2 .
1 71 LYS 7 24 28 8 28.6 -0.7 .
1 72 SER 4 17 14 8 57.1 1.0 .
1 73 ARG 7 16 13 8 61.5 1.2 >sigma
1 74 THR 4 23 27 15 55.6 0.9 .
1 75 ASP 4 12 8 7 87.5 2.7 >sigma
1 76 ASN 6 10 9 7 77.8 2.2 >sigma
1 77 LEU 7 14 12 6 50.0 0.6 .
1 78 THR 4 14 11 7 63.6 1.4 >sigma
1 79 ASP 4 12 14 7 50.0 0.6 .
1 80 CYS 4 11 16 4 25.0 -0.9 .
1 81 ARG 7 21 41 11 26.8 -0.8 .
1 82 TYR 6 30 41 11 26.8 -0.8 .
1 83 ALA 3 33 32 18 56.3 0.9 .
1 84 VAL 5 49 51 17 33.3 -0.4 .
1 85 PHE 7 31 42 9 21.4 -1.1 >sigma
1 86 ASP 4 29 24 8 33.3 -0.4 .
1 87 PHE 7 33 31 5 16.1 -1.4 >sigma
1 88 LYS 7 37 47 12 25.5 -0.8 .
1 89 PHE 7 32 49 8 16.3 -1.4 >sigma
1 90 THR 4 30 31 13 41.9 0.1 .
1 91 CYS 4 16 12 7 58.3 1.0 >sigma
1 92 SER 4 9 7 3 42.9 0.2 .
1 93 ARG 7 24 17 11 64.7 1.4 >sigma
1 94 VAL 5 16 8 6 75.0 2.0 >sigma
1 95 GLY 3 7 7 4 57.1 1.0 .
1 96 ALA 3 18 16 10 62.5 1.3 >sigma
1 97 GLY 3 9 6 3 50.0 0.6 .
1 98 THR 4 14 13 4 30.8 -0.5 .
1 99 SER 4 23 11 10 90.9 2.9 >sigma
1 100 LYS 7 16 20 7 35.0 -0.3 .
1 101 MET 6 22 11 8 72.7 1.9 >sigma
1 102 ASP 4 23 24 8 33.3 -0.4 .
1 103 LYS 7 25 27 9 33.3 -0.4 .
1 104 ILE 6 22 42 6 14.3 -1.5 >sigma
1 105 ILE 6 31 64 14 21.9 -1.1 >sigma
1 106 PHE 7 33 60 10 16.7 -1.4 >sigma
1 107 LEU 7 42 56 15 26.8 -0.8 .
1 108 GLN 7 34 32 9 28.1 -0.7 .
1 109 ILE 6 24 41 7 17.1 -1.3 >sigma
1 110 CYS 4 20 17 6 35.3 -0.3 .
1 111 PRO 5 17 28 5 17.9 -1.3 >sigma
1 112 ASP 4 15 13 7 53.8 0.8 .
1 113 GLY 3 14 8 5 62.5 1.3 >sigma
1 114 ALA 3 20 22 6 27.3 -0.7 .
1 115 SER 4 23 18 8 44.4 0.2 .
1 116 ILE 6 22 27 9 33.3 -0.4 .
1 117 LYS 7 22 18 8 44.4 0.2 .
1 118 LYS 7 25 24 9 37.5 -0.2 .
1 119 LYS 7 40 47 15 31.9 -0.5 .
1 120 MET 6 32 26 11 42.3 0.1 .
1 121 VAL 5 43 36 16 44.4 0.2 .
1 122 TYR 6 29 41 12 29.3 -0.6 .
1 123 ALA 3 29 15 9 60.0 1.1 >sigma
1 124 SER 4 26 19 9 47.4 0.4 .
1 125 SER 4 34 29 12 41.4 0.1 .
1 126 ALA 3 36 21 9 42.9 0.2 .
1 127 ALA 3 22 17 6 35.3 -0.3 .
1 128 ALA 3 26 22 10 45.5 0.3 .
1 129 ILE 6 60 56 15 26.8 -0.8 .
1 130 LYS 7 24 25 11 44.0 0.2 .
1 131 THR 4 29 17 10 58.8 1.1 >sigma
1 132 SER 4 26 20 9 45.0 0.3 .
1 133 LEU 7 50 40 18 45.0 0.3 .
1 134 GLY 3 16 11 7 63.6 1.4 >sigma
1 135 THR 4 11 17 7 41.2 0.1 .
1 136 GLY 3 6 8 4 50.0 0.6 .
1 137 LYS 7 7 12 3 25.0 -0.9 .
1 138 ILE 6 19 39 8 20.5 -1.1 >sigma
1 139 LEU 7 32 40 11 27.5 -0.7 .
1 140 GLN 7 20 25 7 28.0 -0.7 .
1 141 PHE 7 25 43 7 16.3 -1.4 >sigma
1 142 GLN 7 14 16 5 31.3 -0.5 .
1 143 VAL 5 33 46 16 34.8 -0.3 .
1 144 SER 4 17 20 9 45.0 0.3 .
1 145 ASP 4 24 16 10 62.5 1.3 >sigma
1 146 GLU 5 23 23 7 30.4 -0.6 .
1 147 SER 4 24 13 9 69.2 1.7 >sigma
1 148 GLU 5 34 31 16 51.6 0.7 .
1 149 MET 6 24 41 10 24.4 -0.9 .
1 150 SER 4 29 20 11 55.0 0.9 .
1 151 HIS 6 24 26 9 34.6 -0.3 .
1 152 LYS 7 31 22 12 54.5 0.8 .
1 153 GLU 5 26 30 10 33.3 -0.4 .
1 154 LEU 7 42 38 11 28.9 -0.6 .
1 155 LEU 7 35 33 12 36.4 -0.2 .
1 156 ASN 6 22 22 8 36.4 -0.2 .
1 157 LYS 7 25 31 10 32.3 -0.5 .
1 158 LEU 7 39 46 9 19.6 -1.2 >sigma
1 159 GLY 3 20 18 8 44.4 0.2 .
1 160 GLU 5 17 20 8 40.0 -0.0 .
1 161 LYS 7 17 45 8 17.8 -1.3 >sigma
1 162 TYR 6 22 19 7 36.8 -0.2 .
1 163 GLY 3 18 8 8 100.0 3.5 >sigma
1 164 ASP 4 8 5 4 80.0 2.3 >sigma
1 165 HIS 6 5 5 1 20.0 -1.2 >sigma
stop_
save_
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