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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452102 |
2rpz   |
11061 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rpz
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 193
_NOE_completeness_stats.Total_atom_count 3039
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1073
_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 59.8
_NOE_completeness_stats.Constraint_unexpanded_count 4400
_NOE_completeness_stats.Constraint_count 4400
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3392
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 33
_NOE_completeness_stats.Constraint_intraresidue_count 937
_NOE_completeness_stats.Constraint_surplus_count 405
_NOE_completeness_stats.Constraint_observed_count 3025
_NOE_completeness_stats.Constraint_expected_count 3039
_NOE_completeness_stats.Constraint_matched_count 1817
_NOE_completeness_stats.Constraint_unmatched_count 1208
_NOE_completeness_stats.Constraint_exp_nonobs_count 1222
_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 966 943 570 60.4 -0.0 .
medium-range 804 722 460 63.7 0.9 .
long-range 1255 1374 787 57.3 -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 53 1 13 23 11 2 3 0 0 . 0 91.4 91.4
shell 2.00 2.50 387 315 1 41 127 81 47 15 3 0 . 0 81.4 82.7
shell 2.50 3.00 528 394 0 23 102 133 90 37 8 0 . 1 74.6 78.3
shell 3.00 3.50 811 454 0 4 42 153 159 65 28 3 . 0 56.0 68.2
shell 3.50 4.00 1255 601 0 0 5 123 260 161 48 2 . 2 47.9 59.8
shell 4.00 4.50 1959 605 0 0 0 10 174 321 82 17 . 1 30.9 48.5
shell 4.50 5.00 2560 397 0 0 0 0 16 164 179 38 . 0 15.5 37.3
shell 5.00 5.50 3016 185 0 0 0 0 0 10 92 82 . 1 6.1 28.4
shell 5.50 6.00 3480 19 0 0 0 0 0 0 6 13 . 0 0.5 21.5
shell 6.00 6.50 4109 2 0 0 0 0 0 0 2 0 . 0 0.0 16.7
shell 6.50 7.00 4532 0 0 0 0 0 0 0 0 0 . 0 0.0 13.3
shell 7.00 7.50 4940 0 0 0 0 0 0 0 0 0 . 0 0.0 10.9
shell 7.50 8.00 5326 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2
shell 8.00 8.50 5828 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8
shell 8.50 9.00 6362 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
sums . . 45151 3025 2 81 299 511 748 776 448 155 . 5 . .
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 -2.4 >sigma
1 2 SER 4 0 6 0 0.0 -2.4 >sigma
1 3 SER 4 0 8 0 0.0 -2.4 >sigma
1 4 GLY 3 0 7 0 0.0 -2.4 >sigma
1 5 SER 4 0 7 0 0.0 -2.4 >sigma
1 6 SER 4 6 17 2 11.8 -1.9 >sigma
1 7 GLY 3 7 12 3 25.0 -1.3 >sigma
1 8 ARG 7 39 48 21 43.8 -0.5 .
1 9 LEU 7 62 49 32 65.3 0.4 .
1 10 PRO 5 33 32 21 65.6 0.4 .
1 11 VAL 5 49 55 36 65.5 0.4 .
1 12 ASN 6 16 19 12 63.2 0.3 .
1 13 PHE 7 28 38 23 60.5 0.2 .
1 14 PHE 7 35 59 22 37.3 -0.8 .
1 15 LYS 7 23 32 15 46.9 -0.4 .
1 16 PHE 7 7 14 5 35.7 -0.9 .
1 17 GLN 7 12 26 9 34.6 -0.9 .
1 18 PHE 7 12 30 6 20.0 -1.5 >sigma
1 19 ARG 7 3 16 2 12.5 -1.9 >sigma
1 20 ASN 6 0 7 0 0.0 -2.4 >sigma
1 21 VAL 5 20 24 12 50.0 -0.2 .
1 22 GLU 5 5 15 4 26.7 -1.3 >sigma
1 23 TYR 6 9 24 7 29.2 -1.1 >sigma
1 24 SER 4 4 13 2 15.4 -1.7 >sigma
1 25 SER 4 0 7 0 0.0 -2.4 >sigma
1 26 GLY 3 0 7 0 0.0 -2.4 >sigma
1 27 ARG 7 0 8 0 0.0 -2.4 >sigma
1 28 ASN 6 0 9 0 0.0 -2.4 >sigma
1 29 LYS 7 15 29 9 31.0 -1.1 >sigma
1 30 THR 4 14 14 8 57.1 0.1 .
1 31 PHE 7 34 41 20 48.8 -0.3 .
1 32 LEU 7 80 60 49 81.7 1.1 >sigma
1 33 CYS 4 26 28 13 46.4 -0.4 .
1 34 TYR 6 55 65 37 56.9 0.1 .
1 35 VAL 5 63 47 36 76.6 0.9 .
1 36 VAL 5 60 57 38 66.7 0.5 .
1 37 GLU 5 56 32 30 93.8 1.6 >sigma
1 38 VAL 5 62 51 39 76.5 0.9 .
1 39 GLN 7 37 32 19 59.4 0.2 .
1 40 SER 4 19 21 10 47.6 -0.3 .
1 41 LYS 7 1 6 0 0.0 -2.4 >sigma
1 42 GLY 3 0 6 0 0.0 -2.4 >sigma
1 43 GLY 3 2 7 2 28.6 -1.2 >sigma
1 44 GLN 7 11 11 8 72.7 0.7 .
1 45 ALA 3 23 19 13 68.4 0.5 .
1 46 GLN 7 30 21 16 76.2 0.9 .
1 47 ALA 3 26 16 13 81.3 1.1 >sigma
1 48 THR 4 33 29 21 72.4 0.7 .
1 49 GLN 7 34 30 22 73.3 0.8 .
1 50 GLY 3 21 16 12 75.0 0.8 .
1 51 TYR 6 44 36 23 63.9 0.4 .
1 52 LEU 7 61 63 40 63.5 0.3 .
1 53 GLU 5 19 28 13 46.4 -0.4 .
1 54 ASP 4 25 18 13 72.2 0.7 .
1 55 GLU 5 17 22 10 45.5 -0.4 .
1 56 HIS 6 4 8 2 25.0 -1.3 >sigma
1 57 ALA 3 7 12 3 25.0 -1.3 >sigma
1 58 GLY 3 12 13 8 61.5 0.3 .
1 59 ALA 3 31 22 20 90.9 1.5 >sigma
1 60 HIS 6 23 24 13 54.2 -0.1 .
1 61 ALA 3 29 38 22 57.9 0.1 .
1 62 GLU 5 34 47 28 59.6 0.2 .
1 63 GLU 5 41 37 25 67.6 0.5 .
1 64 ALA 3 38 34 22 64.7 0.4 .
1 65 PHE 7 60 89 46 51.7 -0.2 .
1 66 PHE 7 66 63 41 65.1 0.4 .
1 67 ASN 6 33 27 16 59.3 0.2 .
1 68 THR 4 31 24 14 58.3 0.1 .
1 69 ILE 6 47 57 35 61.4 0.2 .
1 70 LEU 7 55 74 41 55.4 -0.0 .
1 71 PRO 5 17 14 11 78.6 1.0 .
1 72 ALA 3 20 14 12 85.7 1.3 >sigma
1 73 PHE 7 53 53 34 64.2 0.4 .
1 74 ASP 4 27 25 17 68.0 0.5 .
1 75 PRO 5 19 13 9 69.2 0.6 .
1 76 ALA 3 24 16 12 75.0 0.8 .
1 77 LEU 7 50 47 33 70.2 0.6 .
1 78 LYS 7 30 21 17 81.0 1.1 >sigma
1 79 TYR 6 70 59 41 69.5 0.6 .
1 80 ASN 6 55 28 25 89.3 1.5 >sigma
1 81 VAL 5 74 62 48 77.4 0.9 .
1 82 THR 4 38 34 27 79.4 1.0 >sigma
1 83 TRP 10 108 77 61 79.2 1.0 >sigma
1 84 TYR 6 55 58 36 62.1 0.3 .
1 85 VAL 5 60 42 32 76.2 0.9 .
1 86 SER 4 11 21 10 47.6 -0.3 .
1 87 SER 4 20 13 8 61.5 0.3 .
1 88 SER 4 31 28 21 75.0 0.8 .
1 89 PRO 5 29 37 24 64.9 0.4 .
1 90 CYS 4 12 18 10 55.6 -0.0 .
1 91 ALA 3 27 22 16 72.7 0.7 .
1 92 ALA 3 26 19 14 73.7 0.8 .
1 93 CYS 4 39 31 24 77.4 0.9 .
1 94 ALA 3 44 35 24 68.6 0.6 .
1 95 ASP 4 33 23 16 69.6 0.6 .
1 96 ARG 7 37 27 20 74.1 0.8 .
1 97 ILE 6 67 71 42 59.2 0.1 .
1 98 LEU 7 62 65 37 56.9 0.1 .
1 99 LYS 7 22 26 15 57.7 0.1 .
1 100 THR 4 41 36 25 69.4 0.6 .
1 101 LEU 7 64 59 34 57.6 0.1 .
1 102 SER 4 32 17 11 64.7 0.4 .
1 103 LYS 7 33 18 15 83.3 1.2 >sigma
1 104 THR 4 50 30 27 90.0 1.5 >sigma
1 105 LYS 7 15 9 6 66.7 0.5 .
1 106 ASN 6 28 27 18 66.7 0.5 .
1 107 LEU 7 63 66 37 56.1 0.0 .
1 108 ARG 7 30 17 14 82.4 1.2 >sigma
1 109 LEU 7 68 63 40 63.5 0.3 .
1 110 LEU 7 56 61 37 60.7 0.2 .
1 111 ILE 6 59 60 36 60.0 0.2 .
1 112 LEU 7 79 65 47 72.3 0.7 .
1 113 VAL 5 54 52 33 63.5 0.3 .
1 114 SER 4 16 26 10 38.5 -0.7 .
1 115 ARG 7 20 28 12 42.9 -0.6 .
1 116 LEU 7 49 77 32 41.6 -0.6 .
1 117 PHE 7 21 29 16 55.2 -0.0 .
1 118 MET 6 25 30 20 66.7 0.5 .
1 119 TRP 10 55 49 28 57.1 0.1 .
1 120 GLU 5 22 15 11 73.3 0.8 .
1 121 GLU 5 31 33 22 66.7 0.5 .
1 122 PRO 5 16 10 8 80.0 1.1 >sigma
1 123 GLU 5 26 22 15 68.2 0.5 .
1 124 VAL 5 60 56 39 69.6 0.6 .
1 125 GLN 7 46 45 30 66.7 0.5 .
1 126 ALA 3 30 24 16 66.7 0.5 .
1 127 ALA 3 45 25 17 68.0 0.5 .
1 128 LEU 7 44 52 24 46.2 -0.4 .
1 129 LYS 7 50 43 29 67.4 0.5 .
1 130 LYS 7 41 39 22 56.4 0.0 .
1 131 LEU 7 71 75 38 50.7 -0.2 .
1 132 LYS 7 49 50 30 60.0 0.2 .
1 133 GLU 5 46 30 23 76.7 0.9 .
1 134 ALA 3 34 27 18 66.7 0.5 .
1 135 GLY 3 13 9 6 66.7 0.5 .
1 136 CYS 4 40 32 25 78.1 1.0 .
1 137 LYS 7 33 25 17 68.0 0.5 .
1 138 LEU 7 55 50 29 58.0 0.1 .
1 139 ARG 7 41 39 22 56.4 0.0 .
1 140 ILE 6 56 59 37 62.7 0.3 .
1 141 MET 6 47 62 29 46.8 -0.4 .
1 142 LYS 7 35 38 24 63.2 0.3 .
1 143 PRO 5 14 34 12 35.3 -0.9 .
1 144 GLN 7 16 21 11 52.4 -0.1 .
1 145 ASP 4 32 23 15 65.2 0.4 .
1 146 PHE 7 29 46 20 43.5 -0.5 .
1 147 GLU 5 20 27 13 48.1 -0.3 .
1 148 TYR 6 31 37 24 64.9 0.4 .
1 149 ILE 6 57 60 43 71.7 0.7 .
1 150 TRP 10 80 74 54 73.0 0.7 .
1 151 GLN 7 30 30 20 66.7 0.5 .
1 152 ASN 6 27 30 21 70.0 0.6 .
1 153 PHE 7 63 56 38 67.9 0.5 .
1 154 VAL 5 67 53 41 77.4 0.9 .
1 155 GLU 5 34 32 17 53.1 -0.1 .
1 156 GLN 7 36 36 28 77.8 1.0 .
1 157 GLU 5 18 21 12 57.1 0.1 .
1 158 GLU 5 14 8 8 100.0 1.9 >sigma
1 159 GLY 3 11 8 7 87.5 1.4 >sigma
1 160 GLU 5 17 21 9 42.9 -0.6 .
1 161 SER 4 20 13 12 92.3 1.6 >sigma
1 162 LYS 7 31 22 16 72.7 0.7 .
1 163 ALA 3 26 15 12 80.0 1.1 >sigma
1 164 PHE 7 32 33 12 36.4 -0.8 .
1 165 GLU 5 15 7 7 100.0 1.9 >sigma
1 166 PRO 5 20 30 12 40.0 -0.7 .
1 167 TRP 10 3 10 1 10.0 -2.0 >sigma
1 168 GLU 5 6 16 3 18.8 -1.6 >sigma
1 169 ASP 4 8 20 4 20.0 -1.5 >sigma
1 170 ILE 6 9 25 8 32.0 -1.0 >sigma
1 171 GLN 7 27 33 23 69.7 0.6 .
1 172 GLU 5 16 18 9 50.0 -0.2 .
1 173 ASN 6 4 18 2 11.1 -1.9 >sigma
1 174 PHE 7 49 51 34 66.7 0.5 .
1 175 LEU 7 49 36 30 83.3 1.2 >sigma
1 176 TYR 6 29 25 15 60.0 0.2 .
1 177 TYR 6 46 53 31 58.5 0.1 .
1 178 GLU 5 39 32 23 71.9 0.7 .
1 179 GLU 5 25 22 13 59.1 0.1 .
1 180 LYS 7 35 61 22 36.1 -0.8 .
1 181 LEU 7 44 55 26 47.3 -0.4 .
1 182 ALA 3 33 26 15 57.7 0.1 .
1 183 ASP 4 34 20 16 80.0 1.1 >sigma
1 184 ILE 6 58 58 30 51.7 -0.2 .
1 185 LEU 7 48 58 31 53.4 -0.1 .
1 186 LYS 7 31 21 13 61.9 0.3 .
1 187 SER 4 7 8 4 50.0 -0.2 .
1 188 GLY 3 4 6 2 33.3 -1.0 .
1 189 PRO 5 4 6 2 33.3 -1.0 .
1 190 SER 4 0 8 0 0.0 -2.4 >sigma
1 191 SER 4 2 8 2 25.0 -1.3 >sigma
1 192 GLY 3 2 4 2 50.0 -0.2 .
stop_
save_
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