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 |
|
|
383917 |
1k45   |
5181 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1k45
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 168
_NOE_completeness_stats.Total_atom_count 2490
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 862
_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 29.4
_NOE_completeness_stats.Constraint_unexpanded_count 1666
_NOE_completeness_stats.Constraint_count 1676
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2840
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 135
_NOE_completeness_stats.Constraint_intraresidue_count 352
_NOE_completeness_stats.Constraint_surplus_count 3
_NOE_completeness_stats.Constraint_observed_count 1186
_NOE_completeness_stats.Constraint_expected_count 2837
_NOE_completeness_stats.Constraint_matched_count 833
_NOE_completeness_stats.Constraint_unmatched_count 353
_NOE_completeness_stats.Constraint_exp_nonobs_count 2004
_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 448 691 334 48.3 1.0 >sigma
medium-range 123 385 74 19.2 -0.6 .
long-range 615 1761 425 24.1 -0.4 .
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 2.00 169 67 0 26 9 9 5 0 0 18 . 0 39.6 39.6
shell 2.00 2.50 382 182 0 91 36 21 12 0 0 22 . 0 47.6 45.2
shell 2.50 3.00 500 207 0 69 38 35 21 0 0 44 . 0 41.4 43.4
shell 3.00 3.50 715 196 0 1 64 36 21 0 0 74 . 0 27.4 36.9
shell 3.50 4.00 1071 181 0 0 1 67 30 0 0 83 . 0 16.9 29.4
shell 4.00 4.50 1869 197 0 0 1 10 39 0 0 147 . 0 10.5 21.9
shell 4.50 5.00 2288 81 0 0 2 0 0 0 0 79 . 0 3.5 15.9
shell 5.00 5.50 2549 46 0 0 0 0 1 0 0 45 . 0 1.8 12.1
shell 5.50 6.00 2934 20 0 0 0 0 0 0 0 20 . 0 0.7 9.4
shell 6.00 6.50 3421 5 0 2 0 0 0 0 0 3 . 0 0.1 7.4
shell 6.50 7.00 3866 1 0 0 0 0 1 0 0 0 . 0 0.0 6.0
shell 7.00 7.50 4298 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 7.50 8.00 4618 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.00 8.50 5082 1 0 1 0 0 0 0 0 0 . 0 0.0 3.5
shell 8.50 9.00 5540 1 0 0 0 0 1 0 0 0 . 0 0.0 3.0
sums . . 39302 1185 0 190 151 178 131 0 0 535 . 0 . .
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 1 6 1 16.7 -1.2 >sigma
1 2 LEU 7 0 7 0 0.0 -2.5 >sigma
1 3 VAL 5 8 32 6 18.8 -1.0 .
1 4 ALA 3 17 42 13 31.0 -0.0 .
1 5 ASN 6 22 61 18 29.5 -0.1 .
1 6 ILE 6 14 25 10 40.0 0.7 .
1 7 ASN 6 15 47 9 19.1 -1.0 .
1 8 GLY 3 9 24 7 29.2 -0.2 .
1 9 GLY 3 6 23 5 21.7 -0.8 .
1 10 PHE 7 10 85 6 7.1 -1.9 >sigma
1 11 GLU 5 12 36 8 22.2 -0.7 .
1 12 SER 4 6 18 5 27.8 -0.3 .
1 13 THR 4 11 38 7 18.4 -1.0 >sigma
1 14 PRO 5 6 16 6 37.5 0.5 .
1 15 ALA 3 16 25 12 48.0 1.4 >sigma
1 16 GLY 3 9 11 8 72.7 3.3 >sigma
1 17 VAL 5 13 25 10 40.0 0.7 .
1 18 VAL 5 22 45 20 44.4 1.1 >sigma
1 19 THR 4 8 12 6 50.0 1.5 >sigma
1 20 ASP 4 11 20 7 35.0 0.3 .
1 21 LEU 7 23 59 15 25.4 -0.5 .
1 22 ALA 3 8 20 7 35.0 0.3 .
1 23 GLU 5 8 16 5 31.3 0.0 .
1 24 GLY 3 10 14 6 42.9 0.9 .
1 25 VAL 5 12 49 9 18.4 -1.0 >sigma
1 26 GLU 5 8 16 5 31.3 0.0 .
1 27 GLY 3 8 25 5 20.0 -0.9 .
1 28 TRP 10 23 89 15 16.9 -1.1 >sigma
1 29 ASP 4 17 18 9 50.0 1.5 >sigma
1 30 LEU 7 24 71 19 26.8 -0.3 .
1 31 ASN 6 11 17 6 35.3 0.3 .
1 32 VAL 5 18 35 10 28.6 -0.2 .
1 33 GLY 3 13 11 5 45.5 1.2 >sigma
1 34 SER 4 4 5 2 40.0 0.7 .
1 35 SER 4 4 28 3 10.7 -1.6 >sigma
1 36 VAL 5 22 47 13 27.7 -0.3 .
1 37 THR 4 9 13 7 53.8 1.8 >sigma
1 38 ASN 6 10 19 8 42.1 0.9 .
1 39 PRO 5 5 9 5 55.6 2.0 >sigma
1 40 PRO 5 16 41 15 36.6 0.4 .
1 41 VAL 5 19 29 12 41.4 0.8 .
1 42 PHE 7 36 62 22 35.5 0.4 .
1 43 GLU 5 22 39 16 41.0 0.8 .
1 44 VAL 5 22 50 11 22.0 -0.7 .
1 45 LEU 7 14 40 9 22.5 -0.7 .
1 46 GLU 5 14 27 10 37.0 0.5 .
1 47 THR 4 11 23 9 39.1 0.6 .
1 48 SER 4 5 13 5 38.5 0.6 .
1 49 ASP 4 6 16 5 31.3 0.0 .
1 50 ALA 3 13 25 10 40.0 0.7 .
1 51 PRO 5 10 46 7 15.2 -1.3 >sigma
1 52 GLU 5 7 18 5 27.8 -0.3 .
1 53 GLY 3 7 8 4 50.0 1.5 >sigma
1 54 ASN 6 11 23 9 39.1 0.6 .
1 55 LYS 7 20 62 17 27.4 -0.3 .
1 56 VAL 5 26 61 22 36.1 0.4 .
1 57 LEU 7 25 70 15 21.4 -0.8 .
1 58 ALA 3 11 29 6 20.7 -0.8 .
1 59 VAL 5 32 54 23 42.6 0.9 .
1 60 THR 4 11 31 7 22.6 -0.7 .
1 61 VAL 5 19 55 14 25.5 -0.5 .
1 62 ASN 6 14 25 9 36.0 0.4 .
1 63 GLY 3 14 20 9 45.0 1.1 >sigma
1 64 VAL 5 19 35 14 40.0 0.7 .
1 65 GLY 3 6 14 4 28.6 -0.2 .
1 66 ASN 6 4 7 2 28.6 -0.2 .
1 67 ASN 6 10 31 6 19.4 -0.9 .
1 68 PRO 5 8 21 7 33.3 0.2 .
1 69 TRP 10 16 30 11 36.7 0.4 .
1 70 ASP 4 8 29 4 13.8 -1.4 >sigma
1 71 ILE 6 25 70 14 20.0 -0.9 .
1 72 GLU 5 19 24 9 37.5 0.5 .
1 73 ALA 3 21 35 14 40.0 0.7 .
1 74 THR 4 22 41 16 39.0 0.6 .
1 75 ALA 3 19 39 15 38.5 0.6 .
1 76 PHE 7 11 45 9 20.0 -0.9 .
1 77 PRO 5 6 29 6 20.7 -0.8 .
1 78 VAL 5 30 66 25 37.9 0.5 .
1 79 ASN 6 17 22 11 50.0 1.5 >sigma
1 80 VAL 5 27 39 19 48.7 1.4 >sigma
1 81 ARG 7 6 33 5 15.2 -1.3 >sigma
1 82 PRO 5 10 19 7 36.8 0.5 .
1 83 GLY 3 6 7 4 57.1 2.1 >sigma
1 84 VAL 5 13 31 7 22.6 -0.7 .
1 85 THR 4 7 19 4 21.1 -0.8 .
1 86 TYR 6 16 48 12 25.0 -0.5 .
1 87 THR 4 11 24 9 37.5 0.5 .
1 88 TYR 6 8 54 7 13.0 -1.5 >sigma
1 89 THR 4 17 27 13 48.1 1.4 >sigma
1 90 ILE 6 21 73 17 23.3 -0.6 .
1 91 TRP 10 13 59 11 18.6 -1.0 >sigma
1 92 ALA 3 18 35 13 37.1 0.5 .
1 93 ARG 7 22 56 14 25.0 -0.5 .
1 94 ALA 3 15 27 11 40.7 0.8 .
1 95 GLU 5 16 26 13 50.0 1.5 >sigma
1 96 GLN 7 10 26 8 30.8 -0.0 .
1 97 ASP 4 14 21 9 42.9 0.9 .
1 98 GLY 3 7 11 4 36.4 0.4 .
1 99 ALA 3 13 27 8 29.6 -0.1 .
1 100 VAL 5 28 40 16 40.0 0.7 .
1 101 VAL 5 37 60 26 43.3 1.0 .
1 102 SER 4 18 32 14 43.8 1.0 >sigma
1 103 PHE 7 18 66 13 19.7 -0.9 .
1 104 THR 4 16 34 10 29.4 -0.1 .
1 105 VAL 5 24 56 20 35.7 0.4 .
1 106 GLY 3 4 25 4 16.0 -1.2 >sigma
1 107 ASN 6 20 50 12 24.0 -0.6 .
1 108 GLN 7 19 20 10 50.0 1.5 >sigma
1 109 SER 4 8 22 4 18.2 -1.0 >sigma
1 110 PHE 7 9 13 4 30.8 -0.0 .
1 111 GLN 7 10 32 8 25.0 -0.5 .
1 112 GLU 5 6 19 3 15.8 -1.2 >sigma
1 113 TYR 6 22 58 17 29.3 -0.1 .
1 114 GLY 3 11 29 10 34.5 0.3 .
1 115 ARG 7 8 25 5 20.0 -0.9 .
1 116 LEU 7 19 44 11 25.0 -0.5 .
1 117 HIS 6 2 29 2 6.9 -1.9 >sigma
1 118 GLU 5 8 14 6 42.9 0.9 .
1 119 GLN 7 6 21 4 19.0 -1.0 .
1 120 GLN 7 2 18 1 5.6 -2.1 >sigma
1 121 ILE 6 20 55 13 23.6 -0.6 .
1 122 THR 4 18 25 14 56.0 2.0 >sigma
1 123 THR 4 12 23 10 43.5 1.0 .
1 124 GLU 5 7 20 6 30.0 -0.1 .
1 125 TRP 10 27 83 22 26.5 -0.4 .
1 126 GLN 7 9 29 9 31.0 -0.0 .
1 127 PRO 5 4 18 3 16.7 -1.2 >sigma
1 128 PHE 7 15 22 9 40.9 0.8 .
1 129 THR 4 11 22 9 40.9 0.8 .
1 130 PHE 7 25 53 18 34.0 0.2 .
1 131 GLU 5 13 17 9 52.9 1.8 >sigma
1 132 PHE 7 4 37 3 8.1 -1.9 >sigma
1 133 THR 4 7 19 3 15.8 -1.2 >sigma
1 134 VAL 5 20 36 12 33.3 0.2 .
1 135 SER 4 7 17 5 29.4 -0.1 .
1 136 ASP 4 8 20 6 30.0 -0.1 .
1 137 GLN 7 3 18 3 16.7 -1.2 >sigma
1 138 GLU 5 11 30 6 20.0 -0.9 .
1 139 THR 4 8 13 5 38.5 0.6 .
1 140 VAL 5 18 34 14 41.2 0.8 .
1 141 ILE 6 33 65 26 40.0 0.7 .
1 142 ARG 7 18 49 13 26.5 -0.4 .
1 143 ALA 3 17 36 12 33.3 0.2 .
1 144 PRO 5 7 32 7 21.9 -0.7 .
1 145 ILE 6 26 74 18 24.3 -0.5 .
1 146 HIS 6 15 30 8 26.7 -0.4 .
1 147 PHE 7 18 72 12 16.7 -1.2 >sigma
1 148 GLY 3 11 31 8 25.8 -0.4 .
1 149 TYR 6 21 48 15 31.3 0.0 .
1 150 ALA 3 16 26 14 53.8 1.8 >sigma
1 151 ALA 3 13 20 10 50.0 1.5 >sigma
1 152 ASN 6 22 55 16 29.1 -0.2 .
1 153 VAL 5 25 44 18 40.9 0.8 .
1 154 GLY 3 10 16 7 43.8 1.0 >sigma
1 155 ASN 6 14 26 7 26.9 -0.3 .
1 156 THR 4 13 34 11 32.4 0.1 .
1 157 ILE 6 27 70 13 18.6 -1.0 >sigma
1 158 TYR 6 35 58 27 46.6 1.2 >sigma
1 159 ILE 6 29 75 23 30.7 -0.0 .
1 160 ASP 4 17 35 11 31.4 0.0 .
1 161 GLY 3 7 22 5 22.7 -0.7 .
1 162 LEU 7 20 75 14 18.7 -1.0 >sigma
1 163 ALA 3 12 22 6 27.3 -0.3 .
1 164 ILE 6 24 73 17 23.3 -0.6 .
1 165 ALA 3 20 27 13 48.1 1.4 >sigma
1 166 SER 4 9 18 5 27.8 -0.3 .
1 167 GLN 7 2 11 0 0.0 -2.5 >sigma
1 168 PRO 5 0 6 0 0.0 -2.5 >sigma
stop_
save_
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