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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453595 |
2ysz   |
10237 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ysz
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 185
_NOE_completeness_stats.Total_atom_count 2718
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 961
_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 58.2
_NOE_completeness_stats.Constraint_unexpanded_count 3009
_NOE_completeness_stats.Constraint_count 3009
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2514
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 37
_NOE_completeness_stats.Constraint_intraresidue_count 771
_NOE_completeness_stats.Constraint_surplus_count 251
_NOE_completeness_stats.Constraint_observed_count 1950
_NOE_completeness_stats.Constraint_expected_count 2287
_NOE_completeness_stats.Constraint_matched_count 1330
_NOE_completeness_stats.Constraint_unmatched_count 620
_NOE_completeness_stats.Constraint_exp_nonobs_count 957
_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 648 786 458 58.3 0.3 .
medium-range 371 437 241 55.1 -1.0 .
long-range 931 1064 631 59.3 0.7 .
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 24 20 0 1 7 7 3 2 0 0 . 0 83.3 83.3
shell 2.00 2.50 302 239 0 20 112 65 31 11 0 0 . 0 79.1 79.4
shell 2.50 3.00 425 311 0 4 79 114 84 27 3 0 . 0 73.2 75.9
shell 3.00 3.50 573 348 0 0 20 126 145 42 11 4 . 0 60.7 69.3
shell 3.50 4.00 963 412 0 0 1 72 214 106 16 3 . 0 42.8 58.2
shell 4.00 4.50 1472 366 0 0 0 5 123 202 22 14 . 0 24.9 45.1
shell 4.50 5.00 2002 174 0 0 0 0 5 81 70 18 . 0 8.7 32.5
shell 5.00 5.50 2485 78 0 0 0 0 0 3 32 43 . 0 3.1 23.6
shell 5.50 6.00 2743 2 0 0 0 0 0 0 2 0 . 0 0.1 17.7
shell 6.00 6.50 3136 0 0 0 0 0 0 0 0 0 . 0 0.0 13.8
shell 6.50 7.00 3513 0 0 0 0 0 0 0 0 0 . 0 0.0 11.1
shell 7.00 7.50 3790 0 0 0 0 0 0 0 0 0 . 0 0.0 9.1
shell 7.50 8.00 4206 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 8.00 8.50 4553 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
shell 8.50 9.00 4721 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
sums . . 34908 1950 0 25 219 389 605 474 156 82 . 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 GLY 3 0 2 0 0.0 -2.3 >sigma
1 2 SER 4 0 5 0 0.0 -2.3 >sigma
1 3 SER 4 0 7 0 0.0 -2.3 >sigma
1 4 GLY 3 0 7 0 0.0 -2.3 >sigma
1 5 SER 4 0 7 0 0.0 -2.3 >sigma
1 6 SER 4 0 8 0 0.0 -2.3 >sigma
1 7 GLY 3 0 7 0 0.0 -2.3 >sigma
1 8 PRO 5 1 6 1 16.7 -1.6 >sigma
1 9 THR 4 3 7 3 42.9 -0.4 .
1 10 PRO 5 3 6 3 50.0 -0.1 .
1 11 LYS 7 3 6 3 50.0 -0.1 .
1 12 THR 4 6 6 4 66.7 0.6 .
1 13 GLU 5 8 6 6 100.0 2.0 >sigma
1 14 LEU 7 10 9 7 77.8 1.1 >sigma
1 15 VAL 5 22 23 14 60.9 0.3 .
1 16 GLN 7 25 22 12 54.5 0.1 .
1 17 LYS 7 20 14 10 71.4 0.8 .
1 18 PHE 7 46 50 33 66.0 0.6 .
1 19 ARG 7 20 13 12 92.3 1.7 >sigma
1 20 VAL 5 43 50 30 60.0 0.3 .
1 21 GLN 7 52 44 35 79.5 1.2 >sigma
1 22 TYR 6 45 49 28 57.1 0.2 .
1 23 LEU 7 68 68 48 70.6 0.8 .
1 24 GLY 3 20 21 16 76.2 1.0 >sigma
1 25 MET 6 20 27 14 51.9 -0.0 .
1 26 LEU 7 45 58 33 56.9 0.2 .
1 27 PRO 5 14 23 12 52.2 -0.0 .
1 28 VAL 5 36 40 25 62.5 0.4 .
1 29 ASP 4 8 11 7 63.6 0.5 .
1 30 ARG 7 18 24 13 54.2 0.1 .
1 31 PRO 5 23 30 18 60.0 0.3 .
1 32 VAL 5 29 35 21 60.0 0.3 .
1 33 GLY 3 14 15 10 66.7 0.6 .
1 34 MET 6 20 38 15 39.5 -0.6 .
1 35 ASP 4 13 11 7 63.6 0.5 .
1 36 THR 4 26 29 16 55.2 0.1 .
1 37 LEU 7 41 59 29 49.2 -0.2 .
1 38 ASN 6 26 30 15 50.0 -0.1 .
1 39 SER 4 14 12 8 66.7 0.6 .
1 40 ALA 3 30 33 19 57.6 0.2 .
1 41 ILE 6 47 54 31 57.4 0.2 .
1 42 GLU 5 22 21 16 76.2 1.0 >sigma
1 43 ASN 6 29 31 21 67.7 0.6 .
1 44 LEU 7 52 62 36 58.1 0.2 .
1 45 MET 6 40 42 30 71.4 0.8 .
1 46 THR 4 11 14 8 57.1 0.2 .
1 47 SER 4 6 11 4 36.4 -0.7 .
1 48 SER 4 11 17 9 52.9 -0.0 .
1 49 SER 4 20 20 15 75.0 1.0 .
1 50 LYS 7 31 30 22 73.3 0.9 .
1 51 GLU 5 17 17 11 64.7 0.5 .
1 52 ASP 4 20 21 13 61.9 0.4 .
1 53 TRP 10 80 76 59 77.6 1.1 >sigma
1 54 PRO 5 15 16 11 68.8 0.7 .
1 55 SER 4 19 14 12 85.7 1.4 >sigma
1 56 VAL 5 45 50 30 60.0 0.3 .
1 57 ASN 6 28 31 21 67.7 0.6 .
1 58 MET 6 43 50 27 54.0 0.0 .
1 59 ASN 6 50 37 27 73.0 0.9 .
1 60 VAL 5 48 41 24 58.5 0.2 .
1 61 ALA 3 27 23 16 69.6 0.7 .
1 62 ASP 4 10 9 7 77.8 1.1 >sigma
1 63 ALA 3 13 20 11 55.0 0.1 .
1 64 THR 4 32 28 21 75.0 1.0 .
1 65 VAL 5 36 42 23 54.8 0.1 .
1 66 THR 4 45 30 24 80.0 1.2 >sigma
1 67 VAL 5 36 57 25 43.9 -0.4 .
1 68 ILE 6 48 47 30 63.8 0.5 .
1 69 SER 4 37 31 23 74.2 0.9 .
1 70 GLU 5 20 20 14 70.0 0.7 .
1 71 LYS 7 8 12 7 58.3 0.2 .
1 72 ASN 6 19 25 16 64.0 0.5 .
1 73 GLU 5 14 16 11 68.8 0.7 .
1 74 GLU 5 7 15 4 26.7 -1.1 >sigma
1 75 GLU 5 33 34 22 64.7 0.5 .
1 76 VAL 5 28 19 15 78.9 1.1 >sigma
1 77 LEU 7 38 43 21 48.8 -0.2 .
1 78 VAL 5 47 43 34 79.1 1.1 >sigma
1 79 GLU 5 19 20 11 55.0 0.1 .
1 80 CYS 4 28 22 16 72.7 0.9 .
1 81 ARG 7 22 35 16 45.7 -0.3 .
1 82 VAL 5 34 45 25 55.6 0.1 .
1 83 ARG 7 9 24 9 37.5 -0.7 .
1 84 PHE 7 21 36 17 47.2 -0.2 .
1 85 LEU 7 49 57 34 59.6 0.3 .
1 86 SER 4 26 20 12 60.0 0.3 .
1 87 PHE 7 56 60 32 53.3 0.0 .
1 88 MET 6 47 54 30 55.6 0.1 .
1 89 GLY 3 16 26 11 42.3 -0.5 .
1 90 VAL 5 48 52 33 63.5 0.5 .
1 91 GLY 3 15 19 10 52.6 -0.0 .
1 92 LYS 7 9 9 6 66.7 0.6 .
1 93 ASP 4 19 20 14 70.0 0.7 .
1 94 VAL 5 35 42 25 59.5 0.3 .
1 95 HIS 6 27 33 23 69.7 0.7 .
1 96 THR 4 31 34 25 73.5 0.9 .
1 97 PHE 7 53 48 31 64.6 0.5 .
1 98 ALA 3 26 29 20 69.0 0.7 .
1 99 PHE 7 58 66 41 62.1 0.4 .
1 100 ILE 6 54 62 36 58.1 0.2 .
1 101 MET 6 38 40 23 57.5 0.2 .
1 102 ASP 4 17 22 11 50.0 -0.1 .
1 103 THR 4 16 16 13 81.3 1.2 >sigma
1 104 GLY 3 6 7 4 57.1 0.2 .
1 105 ASN 6 7 9 6 66.7 0.6 .
1 106 GLN 7 16 11 9 81.8 1.3 >sigma
1 107 ARG 7 13 9 8 88.9 1.6 >sigma
1 108 PHE 7 44 37 28 75.7 1.0 .
1 109 GLU 5 26 27 17 63.0 0.4 .
1 110 CYS 4 31 24 18 75.0 1.0 .
1 111 HIS 6 31 32 21 65.6 0.5 .
1 112 VAL 5 45 52 34 65.4 0.5 .
1 113 PHE 7 53 64 35 54.7 0.1 .
1 114 TRP 10 50 53 35 66.0 0.6 .
1 115 CYS 4 23 23 15 65.2 0.5 .
1 116 GLU 5 13 15 9 60.0 0.3 .
1 117 PRO 5 8 12 6 50.0 -0.1 .
1 118 ASN 6 29 38 19 50.0 -0.1 .
1 119 ALA 3 33 38 25 65.8 0.6 .
1 120 ALA 3 24 30 21 70.0 0.7 .
1 121 ASN 6 16 19 12 63.2 0.4 .
1 122 VAL 5 41 46 32 69.6 0.7 .
1 123 SER 4 23 28 14 50.0 -0.1 .
1 124 GLU 5 14 22 13 59.1 0.3 .
1 125 ALA 3 27 25 19 76.0 1.0 .
1 126 VAL 5 33 51 25 49.0 -0.2 .
1 127 GLN 7 23 38 16 42.1 -0.5 .
1 128 ALA 3 13 18 8 44.4 -0.4 .
1 129 ALA 3 12 21 7 33.3 -0.9 .
1 130 CYS 4 16 19 11 57.9 0.2 .
1 131 SER 4 11 9 7 77.8 1.1 >sigma
1 132 GLY 3 6 8 5 62.5 0.4 .
1 133 PRO 5 2 6 2 33.3 -0.9 .
1 134 SER 4 2 6 2 33.3 -0.9 .
1 135 SER 4 2 7 2 28.6 -1.1 >sigma
1 136 GLY 3 1 8 1 12.5 -1.8 >sigma
1 137 ILE 6 7 8 5 62.5 0.4 .
1 138 GLU 5 8 9 6 66.7 0.6 .
1 139 GLY 3 3 8 3 37.5 -0.7 .
1 140 ARG 7 1 7 1 14.3 -1.7 >sigma
1 141 GLY 3 0 7 0 0.0 -2.3 >sigma
1 142 SER 4 0 6 0 0.0 -2.3 >sigma
1 143 SER 4 0 7 0 0.0 -2.3 >sigma
1 144 GLY 3 0 7 0 0.0 -2.3 >sigma
1 145 SER 4 0 7 0 0.0 -2.3 >sigma
1 146 SER 4 0 7 0 0.0 -2.3 >sigma
1 147 GLY 3 0 6 0 0.0 -2.3 >sigma
1 148 SER 4 0 6 0 0.0 -2.3 >sigma
1 149 SER 4 0 7 0 0.0 -2.3 >sigma
1 150 GLY 3 0 7 0 0.0 -2.3 >sigma
1 151 SER 4 0 7 0 0.0 -2.3 >sigma
1 152 SER 4 0 8 0 0.0 -2.3 >sigma
1 153 GLY 3 0 7 0 0.0 -2.3 >sigma
1 154 ASP 4 3 6 3 50.0 -0.1 .
1 155 ALA 3 5 7 5 71.4 0.8 .
1 156 ALA 3 6 7 5 71.4 0.8 .
1 157 VAL 5 14 11 8 72.7 0.9 .
1 158 THR 4 21 20 14 70.0 0.7 .
1 159 PRO 5 14 14 10 71.4 0.8 .
1 160 GLU 5 18 24 14 58.3 0.2 .
1 161 GLU 5 22 22 15 68.2 0.7 .
1 162 ARG 7 20 22 14 63.6 0.5 .
1 163 HIS 6 22 29 19 65.5 0.5 .
1 164 LEU 7 44 55 32 58.2 0.2 .
1 165 SER 4 14 17 8 47.1 -0.3 .
1 166 LYS 7 18 23 14 60.9 0.3 .
1 167 MET 6 38 53 28 52.8 -0.0 .
1 168 GLN 7 22 34 16 47.1 -0.3 .
1 169 GLN 7 9 25 8 32.0 -0.9 .
1 170 ASN 6 9 19 7 36.8 -0.7 .
1 171 GLY 3 12 22 8 36.4 -0.7 .
1 172 TYR 6 31 33 20 60.6 0.3 .
1 173 GLU 5 20 17 10 58.8 0.3 .
1 174 ASN 6 33 31 16 51.6 -0.1 .
1 175 PRO 5 8 14 6 42.9 -0.4 .
1 176 THR 4 11 23 7 30.4 -1.0 .
1 177 TYR 6 27 28 17 60.7 0.3 .
1 178 LYS 7 9 17 7 41.2 -0.5 .
1 179 PHE 7 7 12 5 41.7 -0.5 .
1 180 PHE 7 20 30 15 50.0 -0.1 .
1 181 GLU 5 10 9 7 77.8 1.1 >sigma
1 182 GLN 7 11 16 7 43.8 -0.4 .
1 183 MET 6 4 11 4 36.4 -0.7 .
1 184 GLN 7 5 8 5 62.5 0.4 .
1 185 ASN 6 3 4 3 75.0 1.0 .
stop_
save_
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