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 |
|
|
441775 |
2kbb   |
15457 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kbb
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 174
_NOE_completeness_stats.Total_atom_count 2540
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 883
_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 59.7
_NOE_completeness_stats.Constraint_unexpanded_count 4591
_NOE_completeness_stats.Constraint_count 5178
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3078
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 1606
_NOE_completeness_stats.Constraint_surplus_count 380
_NOE_completeness_stats.Constraint_observed_count 3192
_NOE_completeness_stats.Constraint_expected_count 2790
_NOE_completeness_stats.Constraint_matched_count 1666
_NOE_completeness_stats.Constraint_unmatched_count 1526
_NOE_completeness_stats.Constraint_exp_nonobs_count 1124
_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 996 883 636 72.0 0.8 .
medium-range 1154 790 491 62.2 0.1 .
long-range 1042 1117 539 48.3 -0.9 .
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 58 44 4 24 8 5 2 0 0 0 . 1 75.9 75.9
shell 2.00 2.50 259 202 2 47 67 46 18 12 3 4 . 3 78.0 77.6
shell 2.50 3.00 586 442 0 16 102 160 89 40 18 6 . 11 75.4 76.2
shell 3.00 3.50 675 369 0 4 27 69 68 96 58 25 . 22 54.7 67.0
shell 3.50 4.00 1212 609 0 1 12 36 80 156 102 73 . 149 50.2 59.7
shell 4.00 4.50 1789 550 0 0 2 6 25 52 84 65 . 316 30.7 48.4
shell 4.50 5.00 2554 436 0 0 5 0 2 27 37 34 . 331 17.1 37.2
shell 5.00 5.50 2925 244 0 0 0 5 2 3 17 23 . 194 8.3 28.8
shell 5.50 6.00 3438 147 0 0 0 1 0 2 3 9 . 132 4.3 22.5
shell 6.00 6.50 3682 81 0 0 0 0 0 2 3 8 . 68 2.2 18.2
shell 6.50 7.00 4107 36 0 0 0 0 0 3 2 4 . 27 0.9 14.8
shell 7.00 7.50 4464 14 0 0 0 0 0 0 2 0 . 12 0.3 12.3
shell 7.50 8.00 5073 10 0 0 0 0 0 0 0 0 . 10 0.2 10.3
shell 8.00 8.50 5213 4 0 0 0 0 0 0 0 0 . 4 0.1 8.8
shell 8.50 9.00 5590 1 0 0 0 0 0 0 0 0 . 1 0.0 7.7
sums . . 41625 3189 6 92 223 328 286 393 329 251 . 1,281 . .
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 -3.1 >sigma
1 2 ILE 6 2 9 1 11.1 -2.5 >sigma
1 3 ASP 4 5 10 2 20.0 -2.1 >sigma
1 4 PRO 5 8 13 5 38.5 -1.1 >sigma
1 5 PHE 7 13 21 9 42.9 -0.9 .
1 6 THR 4 15 9 7 77.8 0.9 .
1 7 ALA 3 20 19 12 63.2 0.2 .
1 8 PRO 5 21 12 10 83.3 1.2 >sigma
1 9 GLY 3 27 22 15 68.2 0.4 .
1 10 GLN 7 39 34 19 55.9 -0.2 .
1 11 LEU 7 25 22 12 54.5 -0.3 .
1 12 GLU 5 47 29 23 79.3 1.0 .
1 13 CYS 4 52 37 29 78.4 0.9 .
1 14 GLU 5 29 31 14 45.2 -0.8 .
1 15 THR 4 31 19 13 68.4 0.4 .
1 16 ALA 3 47 26 15 57.7 -0.1 .
1 17 ILE 6 98 63 48 76.2 0.8 .
1 18 ALA 3 34 16 13 81.3 1.1 >sigma
1 19 ALA 3 22 19 9 47.4 -0.6 .
1 20 LEU 7 120 64 48 75.0 0.8 .
1 21 ASN 6 63 29 27 93.1 1.7 >sigma
1 22 SER 4 29 16 13 81.3 1.1 >sigma
1 23 CYS 4 40 22 18 81.8 1.1 >sigma
1 24 LEU 7 64 49 30 61.2 0.1 .
1 25 ARG 7 30 17 16 94.1 1.8 >sigma
1 26 ASP 4 32 19 15 78.9 1.0 .
1 27 LEU 7 70 66 39 59.1 -0.0 .
1 28 ASP 4 32 27 18 66.7 0.3 .
1 29 GLN 7 25 19 15 78.9 1.0 .
1 30 ALA 3 36 30 21 70.0 0.5 .
1 31 SER 4 29 24 13 54.2 -0.3 .
1 32 LEU 7 23 20 14 70.0 0.5 .
1 33 ALA 3 31 29 20 69.0 0.5 .
1 34 ALA 3 39 39 21 53.8 -0.3 .
1 35 VAL 5 17 23 12 52.2 -0.4 .
1 36 SER 4 18 23 12 52.2 -0.4 .
1 37 GLN 7 18 11 8 72.7 0.7 .
1 38 GLN 7 24 19 11 57.9 -0.1 .
1 39 LEU 7 43 50 25 50.0 -0.5 .
1 40 ALA 3 11 10 8 80.0 1.0 >sigma
1 41 PRO 5 9 9 7 77.8 0.9 .
1 42 ARG 7 27 42 13 31.0 -1.5 >sigma
1 43 GLU 5 8 18 3 16.7 -2.2 >sigma
1 44 GLY 3 2 14 1 7.1 -2.7 >sigma
1 45 ILE 6 33 40 16 40.0 -1.0 >sigma
1 46 SER 4 26 16 15 93.8 1.7 >sigma
1 47 GLN 7 31 39 16 41.0 -1.0 .
1 48 GLU 5 23 17 13 76.5 0.9 .
1 49 ALA 3 31 25 19 76.0 0.8 .
1 50 LEU 7 66 66 33 50.0 -0.5 .
1 51 HIS 6 38 21 14 66.7 0.3 .
1 52 THR 4 36 17 14 82.4 1.2 >sigma
1 53 GLN 7 32 29 16 55.2 -0.2 .
1 54 MET 6 64 62 35 56.5 -0.2 .
1 55 LEU 7 52 52 26 50.0 -0.5 .
1 56 THR 4 22 22 14 63.6 0.2 .
1 57 ALA 3 39 34 22 64.7 0.2 .
1 58 VAL 5 54 61 32 52.5 -0.4 .
1 59 GLN 7 32 33 17 51.5 -0.4 .
1 60 GLU 5 30 22 18 81.8 1.1 >sigma
1 61 ILE 6 91 81 52 64.2 0.2 .
1 62 SER 4 51 32 29 90.6 1.6 >sigma
1 63 HIS 6 33 12 12 100.0 2.1 >sigma
1 64 LEU 7 75 62 34 54.8 -0.3 .
1 65 ILE 6 91 70 47 67.1 0.4 .
1 66 GLU 5 34 19 18 94.7 1.8 >sigma
1 67 PRO 5 39 27 20 74.1 0.7 .
1 68 LEU 7 77 82 40 48.8 -0.6 .
1 69 ALA 3 44 29 20 69.0 0.5 .
1 70 SER 4 33 14 14 100.0 2.1 >sigma
1 71 ALA 3 42 35 23 65.7 0.3 .
1 72 ALA 3 34 37 21 56.8 -0.2 .
1 73 ARG 7 33 29 17 58.6 -0.1 .
1 74 ALA 3 25 21 15 71.4 0.6 .
1 75 GLU 5 27 22 12 54.5 -0.3 .
1 76 ALA 3 29 25 14 56.0 -0.2 .
1 77 SER 4 9 12 5 41.7 -0.9 .
1 78 GLN 7 30 28 13 46.4 -0.7 .
1 79 LEU 7 63 69 37 53.6 -0.3 .
1 80 GLY 3 38 24 21 87.5 1.4 >sigma
1 81 HIS 6 24 17 12 70.6 0.5 .
1 82 LYS 7 44 75 29 38.7 -1.1 >sigma
1 83 VAL 5 63 60 38 63.3 0.2 .
1 84 SER 4 23 18 15 83.3 1.2 >sigma
1 85 GLN 7 33 36 19 52.8 -0.4 .
1 86 MET 6 64 72 39 54.2 -0.3 .
1 87 ALA 3 43 31 19 61.3 0.1 .
1 88 GLN 7 27 26 15 57.7 -0.1 .
1 89 TYR 6 55 51 32 62.7 0.1 .
1 90 PHE 7 83 59 48 81.4 1.1 >sigma
1 91 GLU 5 33 22 13 59.1 -0.0 .
1 92 PRO 5 26 27 16 59.3 -0.0 .
1 93 LEU 7 46 63 27 42.9 -0.9 .
1 94 THR 4 44 37 25 67.6 0.4 .
1 95 LEU 7 32 32 16 50.0 -0.5 .
1 96 ALA 3 32 29 18 62.1 0.1 .
1 97 ALA 3 43 36 27 75.0 0.8 .
1 98 VAL 5 47 42 26 61.9 0.1 .
1 99 GLY 3 35 28 19 67.9 0.4 .
1 100 ALA 3 46 32 22 68.8 0.5 .
1 101 ALA 3 28 35 12 34.3 -1.3 >sigma
1 102 SER 4 24 17 7 41.2 -1.0 .
1 103 LYS 7 31 41 18 43.9 -0.8 .
1 104 THR 4 46 35 25 71.4 0.6 .
1 105 LEU 7 12 7 6 85.7 1.3 >sigma
1 106 SER 4 12 17 7 41.2 -1.0 .
1 107 HIS 6 0 7 0 0.0 -3.1 >sigma
1 108 PRO 5 6 10 2 20.0 -2.1 >sigma
1 109 GLN 7 14 29 10 34.5 -1.3 >sigma
1 110 GLN 7 48 39 22 56.4 -0.2 .
1 111 MET 6 33 31 18 58.1 -0.1 .
1 112 ALA 3 27 20 16 80.0 1.0 >sigma
1 113 LEU 7 49 62 22 35.5 -1.3 >sigma
1 114 LEU 7 62 65 38 58.5 -0.1 .
1 115 ASP 4 31 19 17 89.5 1.5 >sigma
1 116 GLN 7 37 43 16 37.2 -1.2 >sigma
1 117 THR 4 60 46 35 76.1 0.8 .
1 118 LYS 7 58 58 35 60.3 0.0 .
1 119 THR 4 36 24 19 79.2 1.0 .
1 120 LEU 7 79 70 41 58.6 -0.1 .
1 121 ALA 3 49 39 28 71.8 0.6 .
1 122 GLU 5 52 29 24 82.8 1.2 >sigma
1 123 SER 4 36 29 15 51.7 -0.4 .
1 124 ALA 3 66 41 34 82.9 1.2 >sigma
1 125 LEU 7 104 65 46 70.8 0.6 .
1 126 GLN 7 39 25 18 72.0 0.6 .
1 127 LEU 7 79 70 37 52.9 -0.4 .
1 128 LEU 7 92 70 41 58.6 -0.1 .
1 129 TYR 6 58 42 36 85.7 1.3 >sigma
1 130 THR 4 59 38 27 71.1 0.6 .
1 131 ALA 3 45 34 25 73.5 0.7 .
1 132 LYS 7 58 63 38 60.3 0.0 .
1 133 GLU 5 30 24 13 54.2 -0.3 .
1 134 ALA 3 33 31 17 54.8 -0.3 .
1 135 GLY 3 25 23 16 69.6 0.5 .
1 136 GLY 3 23 21 11 52.4 -0.4 .
1 137 ASN 6 25 18 8 44.4 -0.8 .
1 138 PRO 5 25 19 11 57.9 -0.1 .
1 139 LYS 7 11 12 8 66.7 0.3 .
1 140 GLN 7 16 16 7 43.8 -0.8 .
1 141 ALA 3 18 21 11 52.4 -0.4 .
1 142 ALA 3 8 13 6 46.2 -0.7 .
1 143 HIS 6 9 12 7 58.3 -0.1 .
1 144 THR 4 31 39 18 46.2 -0.7 .
1 145 GLN 7 27 38 19 50.0 -0.5 .
1 146 GLU 5 18 18 13 72.2 0.6 .
1 147 ALA 3 21 22 15 68.2 0.4 .
1 148 LEU 7 47 59 31 52.5 -0.4 .
1 149 GLU 5 27 25 13 52.0 -0.4 .
1 150 GLU 5 19 19 9 47.4 -0.6 .
1 151 ALA 3 31 32 17 53.1 -0.4 .
1 152 VAL 5 61 43 30 69.8 0.5 .
1 153 GLN 7 24 23 14 60.9 0.0 .
1 154 MET 6 22 21 14 66.7 0.3 .
1 155 MET 6 77 62 39 62.9 0.2 .
1 156 THR 4 48 22 20 90.9 1.6 >sigma
1 157 GLU 5 24 18 11 61.1 0.1 .
1 158 ALA 3 49 29 26 89.7 1.5 >sigma
1 159 VAL 5 75 56 37 66.1 0.3 .
1 160 GLU 5 26 20 12 60.0 0.0 .
1 161 ASP 4 31 20 16 80.0 1.0 >sigma
1 162 LEU 7 63 77 33 42.9 -0.9 .
1 163 THR 4 47 38 26 68.4 0.4 .
1 164 THR 4 26 16 13 81.3 1.1 >sigma
1 165 THR 4 31 41 20 48.8 -0.6 .
1 166 LEU 7 75 72 36 50.0 -0.5 .
1 167 ASN 6 39 28 18 64.3 0.2 .
1 168 GLU 5 21 23 14 60.9 0.0 .
1 169 ALA 3 14 28 9 32.1 -1.4 >sigma
1 170 ALA 3 8 17 4 23.5 -1.9 >sigma
1 171 SER 4 8 10 5 50.0 -0.5 .
1 172 ALA 3 9 21 5 23.8 -1.9 >sigma
1 173 ALA 3 6 27 2 7.4 -2.7 >sigma
1 174 GLY 3 1 5 0 0.0 -3.1 >sigma
stop_
save_
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