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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392041 |
1pjz   |
5820 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1pjz
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 203
_NOE_completeness_stats.Total_atom_count 3097
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1090
_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 39.8
_NOE_completeness_stats.Constraint_unexpanded_count 3693
_NOE_completeness_stats.Constraint_count 3693
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3529
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 183
_NOE_completeness_stats.Constraint_surplus_count 350
_NOE_completeness_stats.Constraint_observed_count 3160
_NOE_completeness_stats.Constraint_expected_count 3318
_NOE_completeness_stats.Constraint_matched_count 1320
_NOE_completeness_stats.Constraint_unmatched_count 1840
_NOE_completeness_stats.Constraint_exp_nonobs_count 1998
_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 1028 933 429 46.0 0.7 .
medium-range 884 680 298 43.8 0.3 .
long-range 1248 1705 593 34.8 -1.0 >sigma
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 72 42 0 0 0 2 8 10 3 13 . 6 58.3 58.3
shell 2.00 2.50 373 183 0 0 1 3 29 38 24 57 . 31 49.1 50.6
shell 2.50 3.00 577 281 0 0 0 3 27 63 53 89 . 46 48.7 49.5
shell 3.00 3.50 855 330 0 0 1 1 17 41 78 140 . 52 38.6 44.5
shell 3.50 4.00 1441 484 0 0 0 1 17 53 110 221 . 82 33.6 39.8
shell 4.00 4.50 2183 646 0 0 0 0 9 51 99 356 . 131 29.6 35.7
shell 4.50 5.00 2968 548 0 0 0 0 3 14 70 287 . 174 18.5 29.7
shell 5.00 5.50 3487 408 0 0 0 0 1 10 31 196 . 170 11.7 24.4
shell 5.50 6.00 4028 151 0 0 0 0 0 1 4 43 . 103 3.7 19.2
shell 6.00 6.50 4685 66 0 0 0 0 0 0 1 2 . 63 1.4 15.2
shell 6.50 7.00 5217 16 0 0 0 0 0 0 0 0 . 16 0.3 12.2
shell 7.00 7.50 5546 4 0 0 0 0 0 0 0 0 . 4 0.1 10.1
shell 7.50 8.00 6422 1 0 0 0 0 0 0 0 0 . 1 0.0 8.3
shell 8.00 8.50 6627 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 8.50 9.00 7330 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
sums . . 51811 3160 0 0 2 10 111 281 473 1,404 . 879 . .
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 3 HIS 6 0 4 0 0.0 -2.5 >sigma
1 4 GLN 7 14 18 6 33.3 -0.4 .
1 5 SER 4 3 11 0 0.0 -2.5 >sigma
1 6 GLU 5 18 14 2 14.3 -1.6 >sigma
1 7 VAL 5 56 49 26 53.1 0.8 .
1 8 ASN 6 20 33 8 24.2 -1.0 .
1 9 LYS 7 20 19 7 36.8 -0.2 .
1 10 ASP 4 23 39 16 41.0 0.1 .
1 11 LEU 7 56 77 28 36.4 -0.2 .
1 12 GLN 7 44 39 21 53.8 0.9 .
1 13 GLN 7 33 25 8 32.0 -0.5 .
1 14 TYR 6 53 47 19 40.4 0.0 .
1 15 TRP 10 59 64 26 40.6 0.0 .
1 16 SER 4 13 15 5 33.3 -0.4 .
1 17 SER 4 12 13 2 15.4 -1.5 >sigma
1 18 LEU 7 33 33 13 39.4 -0.0 .
1 19 ASN 6 14 7 4 57.1 1.1 >sigma
1 20 VAL 5 47 34 24 70.6 1.9 >sigma
1 21 VAL 5 28 18 12 66.7 1.7 >sigma
1 22 PRO 5 18 8 5 62.5 1.4 >sigma
1 23 GLY 3 21 11 5 45.5 0.3 .
1 24 ALA 3 32 30 21 70.0 1.9 >sigma
1 25 ARG 7 34 43 13 30.2 -0.6 .
1 26 VAL 5 38 61 24 39.3 -0.0 .
1 27 LEU 7 38 71 22 31.0 -0.6 .
1 28 VAL 5 25 47 12 25.5 -0.9 .
1 29 PRO 5 27 55 18 32.7 -0.4 .
1 30 LEU 7 35 58 16 27.6 -0.8 .
1 31 CYS 4 21 30 8 26.7 -0.8 .
1 32 GLY 3 14 17 8 47.1 0.4 .
1 33 LYS 7 6 9 1 11.1 -1.8 >sigma
1 34 SER 4 6 15 3 20.0 -1.2 >sigma
1 35 GLN 7 22 27 9 33.3 -0.4 .
1 36 ASP 4 15 24 8 33.3 -0.4 .
1 37 MET 6 16 34 9 26.5 -0.8 .
1 38 SER 4 7 16 1 6.3 -2.1 >sigma
1 39 TRP 10 60 62 27 43.5 0.2 .
1 40 LEU 7 68 63 32 50.8 0.7 .
1 41 SER 4 25 22 8 36.4 -0.2 .
1 42 GLY 3 14 10 2 20.0 -1.2 >sigma
1 43 GLN 7 28 25 8 32.0 -0.5 .
1 44 GLY 3 15 13 4 30.8 -0.6 .
1 45 TYR 6 57 52 28 53.8 0.9 .
1 46 HIS 6 19 23 8 34.8 -0.3 .
1 47 VAL 5 42 53 22 41.5 0.1 .
1 48 VAL 5 31 50 13 26.0 -0.9 .
1 49 GLY 3 16 29 8 27.6 -0.8 .
1 50 ALA 3 43 35 19 54.3 0.9 .
1 51 GLU 5 38 31 11 35.5 -0.3 .
1 52 LEU 7 34 46 9 19.6 -1.3 >sigma
1 53 SER 4 30 13 10 76.9 2.3 >sigma
1 54 GLU 5 28 18 8 44.4 0.3 .
1 55 ALA 3 17 13 7 53.8 0.9 .
1 56 ALA 3 40 19 14 73.7 2.1 >sigma
1 57 VAL 5 70 49 25 51.0 0.7 .
1 58 GLU 5 47 21 13 61.9 1.4 >sigma
1 59 ARG 7 50 27 14 51.9 0.7 .
1 60 TYR 6 38 39 9 23.1 -1.0 >sigma
1 61 PHE 7 72 61 28 45.9 0.4 .
1 62 THR 4 41 21 13 61.9 1.4 >sigma
1 63 GLU 5 29 25 14 56.0 1.0 .
1 64 ARG 7 43 28 13 46.4 0.4 .
1 65 GLY 3 25 12 6 50.0 0.6 .
1 66 GLU 5 37 15 9 60.0 1.2 >sigma
1 67 GLN 7 17 11 7 63.6 1.5 >sigma
1 68 PRO 5 29 39 12 30.8 -0.6 .
1 69 HIS 6 13 13 5 38.5 -0.1 .
1 70 ILE 6 42 36 20 55.6 1.0 .
1 71 THR 4 30 25 14 56.0 1.0 .
1 72 SER 4 20 8 2 25.0 -0.9 .
1 73 GLN 7 28 21 6 28.6 -0.7 .
1 74 GLY 3 11 5 2 40.0 0.0 .
1 75 ASP 4 12 8 2 25.0 -0.9 .
1 76 PHE 7 26 26 7 26.9 -0.8 .
1 77 LYS 7 61 43 16 37.2 -0.2 .
1 78 VAL 5 47 39 18 46.2 0.4 .
1 79 TYR 6 23 64 12 18.8 -1.3 >sigma
1 80 ALA 3 27 23 10 43.5 0.2 .
1 81 ALA 3 13 25 7 28.0 -0.7 .
1 82 PRO 5 8 9 3 33.3 -0.4 .
1 83 GLY 3 7 7 3 42.9 0.2 .
1 84 ILE 6 36 44 15 34.1 -0.4 .
1 85 GLU 5 34 28 11 39.3 -0.0 .
1 86 ILE 6 48 64 20 31.3 -0.5 .
1 87 TRP 10 71 73 26 35.6 -0.3 .
1 88 CYS 4 30 35 8 22.9 -1.1 >sigma
1 89 GLY 3 18 25 8 32.0 -0.5 .
1 90 ASP 4 17 24 6 25.0 -0.9 .
1 91 PHE 7 65 49 28 57.1 1.1 >sigma
1 92 PHE 7 23 12 5 41.7 0.1 .
1 93 ALA 3 23 21 8 38.1 -0.1 .
1 94 LEU 7 54 55 27 49.1 0.6 .
1 95 THR 4 33 34 19 55.9 1.0 .
1 96 ALA 3 32 46 20 43.5 0.2 .
1 97 ARG 7 31 32 14 43.8 0.2 .
1 98 ASP 4 30 20 11 55.0 0.9 .
1 99 ILE 6 45 57 25 43.9 0.2 .
1 100 GLY 3 21 29 8 27.6 -0.8 .
1 101 HIS 6 9 17 4 23.5 -1.0 >sigma
1 102 CYS 4 14 18 3 16.7 -1.4 >sigma
1 103 ALA 3 26 39 17 43.6 0.2 .
1 104 ALA 3 38 39 21 53.8 0.9 .
1 105 PHE 7 32 65 20 30.8 -0.6 .
1 106 TYR 6 32 50 16 32.0 -0.5 .
1 107 ASP 4 26 23 9 39.1 -0.1 .
1 108 ARG 7 19 32 6 18.8 -1.3 >sigma
1 109 ALA 3 19 31 7 22.6 -1.1 >sigma
1 110 ALA 3 32 26 16 61.5 1.3 >sigma
1 111 MET 6 48 63 25 39.7 -0.0 .
1 112 ILE 6 54 77 31 40.3 0.0 .
1 113 ALA 3 31 22 13 59.1 1.2 >sigma
1 114 LEU 7 45 45 22 48.9 0.6 .
1 115 PRO 5 7 24 2 8.3 -2.0 >sigma
1 116 ALA 3 31 21 12 57.1 1.1 >sigma
1 117 ASP 4 25 12 8 66.7 1.7 >sigma
1 118 MET 6 49 39 19 48.7 0.5 .
1 119 ARG 7 35 58 14 24.1 -1.0 .
1 120 GLU 5 56 39 24 61.5 1.3 >sigma
1 121 ARG 7 44 25 14 56.0 1.0 .
1 122 TYR 6 28 43 13 30.2 -0.6 .
1 123 VAL 5 63 67 29 43.3 0.2 .
1 124 GLN 7 42 34 18 52.9 0.8 .
1 125 HIS 6 24 18 10 55.6 1.0 .
1 126 LEU 7 72 59 30 50.8 0.7 .
1 127 GLU 5 46 37 21 56.8 1.0 >sigma
1 128 ALA 3 35 18 14 77.8 2.3 >sigma
1 129 LEU 7 62 49 28 57.1 1.1 >sigma
1 130 MET 6 45 58 22 37.9 -0.1 .
1 131 PRO 5 25 46 10 21.7 -1.1 >sigma
1 132 GLN 7 20 15 8 53.3 0.8 .
1 133 ALA 3 17 17 6 35.3 -0.3 .
1 134 CYS 4 28 31 11 35.5 -0.3 .
1 135 SER 4 37 25 17 68.0 1.7 >sigma
1 136 GLY 3 29 22 10 45.5 0.3 .
1 137 LEU 7 57 69 29 42.0 0.1 .
1 138 LEU 7 42 67 22 32.8 -0.4 .
1 139 ILE 6 31 52 13 25.0 -0.9 .
1 140 THR 4 33 45 15 33.3 -0.4 .
1 141 LEU 7 44 44 19 43.2 0.2 .
1 142 GLU 5 14 28 7 25.0 -0.9 .
1 143 TYR 6 13 31 5 16.1 -1.5 >sigma
1 144 ASP 4 34 43 14 32.6 -0.5 .
1 145 GLN 7 29 31 11 35.5 -0.3 .
1 146 ALA 3 24 16 11 68.8 1.8 >sigma
1 147 LEU 7 61 45 25 55.6 1.0 .
1 148 LEU 7 62 80 32 40.0 0.0 .
1 149 GLU 5 22 11 5 45.5 0.3 .
1 150 GLY 3 7 6 0 0.0 -2.5 >sigma
1 151 PRO 5 0 14 0 0.0 -2.5 >sigma
1 152 PRO 5 25 44 12 27.3 -0.8 .
1 153 PHE 7 8 14 5 35.7 -0.3 .
1 154 SER 4 14 23 3 13.0 -1.7 >sigma
1 155 VAL 5 41 44 17 38.6 -0.1 .
1 156 PRO 5 16 22 8 36.4 -0.2 .
1 157 GLN 7 17 25 6 24.0 -1.0 .
1 158 THR 4 21 21 11 52.4 0.8 .
1 159 TRP 10 73 84 42 50.0 0.6 .
1 160 LEU 7 71 81 32 39.5 -0.0 .
1 161 HIS 6 35 20 12 60.0 1.2 >sigma
1 162 ARG 7 47 29 18 62.1 1.4 >sigma
1 163 VAL 5 68 52 37 71.2 1.9 >sigma
1 164 MET 6 41 73 18 24.7 -0.9 .
1 165 SER 4 17 17 7 41.2 0.1 .
1 166 GLY 3 7 7 2 28.6 -0.7 .
1 167 ASN 6 19 21 7 33.3 -0.4 .
1 168 TRP 10 78 70 25 35.7 -0.3 .
1 169 GLU 5 37 19 12 63.2 1.4 >sigma
1 170 VAL 5 40 49 21 42.9 0.2 .
1 171 THR 4 25 27 15 55.6 1.0 .
1 172 LYS 7 7 17 1 5.9 -2.1 >sigma
1 173 VAL 5 30 45 17 37.8 -0.1 .
1 174 GLY 3 12 20 7 35.0 -0.3 .
1 175 GLY 3 13 12 5 41.7 0.1 .
1 176 GLN 7 16 16 4 25.0 -0.9 .
1 177 ASP 4 17 10 4 40.0 0.0 .
1 178 THR 4 29 19 11 57.9 1.1 >sigma
1 179 LEU 7 54 61 27 44.3 0.3 .
1 180 HIS 6 16 13 8 61.5 1.3 >sigma
1 181 SER 4 12 17 4 23.5 -1.0 >sigma
1 182 SER 4 8 15 1 6.7 -2.1 >sigma
1 183 ALA 3 14 17 7 41.2 0.1 .
1 184 ARG 7 20 28 10 35.7 -0.3 .
1 185 GLY 3 23 34 14 41.2 0.1 .
1 186 LEU 7 29 25 13 52.0 0.7 .
1 187 LYS 7 24 16 7 43.8 0.2 .
1 188 ALA 3 41 26 17 65.4 1.6 >sigma
1 189 GLY 3 13 13 5 38.5 -0.1 .
1 190 LEU 7 61 85 27 31.8 -0.5 .
1 191 GLU 5 25 17 9 52.9 0.8 .
1 192 ARG 7 32 22 13 59.1 1.2 >sigma
1 193 MET 6 28 63 14 22.2 -1.1 >sigma
1 194 ASP 4 15 27 4 14.8 -1.6 >sigma
1 195 GLU 5 41 28 17 60.7 1.3 >sigma
1 196 HIS 6 19 11 4 36.4 -0.2 .
1 197 VAL 5 41 55 23 41.8 0.1 .
1 198 TYR 6 30 54 15 27.8 -0.8 .
1 199 VAL 5 28 46 14 30.4 -0.6 .
1 200 LEU 7 69 68 28 41.2 0.1 .
1 201 GLU 5 46 26 17 65.4 1.6 >sigma
1 202 ARG 7 45 43 13 30.2 -0.6 .
1 203 VAL 5 41 19 15 78.9 2.4 >sigma
stop_
save_
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