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 |
|
|
326834 |
2bze   |
7351 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2bze
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 25
_NOE_completeness_stats.Residue_count 153
_NOE_completeness_stats.Total_atom_count 2451
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 872
_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 56.3
_NOE_completeness_stats.Constraint_unexpanded_count 3401
_NOE_completeness_stats.Constraint_count 3401
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2537
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 6
_NOE_completeness_stats.Constraint_intraresidue_count 798
_NOE_completeness_stats.Constraint_surplus_count 315
_NOE_completeness_stats.Constraint_observed_count 2282
_NOE_completeness_stats.Constraint_expected_count 2281
_NOE_completeness_stats.Constraint_matched_count 1284
_NOE_completeness_stats.Constraint_unmatched_count 998
_NOE_completeness_stats.Constraint_exp_nonobs_count 997
_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 762 679 436 64.2 0.9 .
medium-range 570 480 278 57.9 0.0 .
long-range 950 1122 570 50.8 -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 25 23 0 2 12 7 1 1 0 0 . 0 92.0 92.0
shell 2.00 2.50 259 217 2 38 81 64 28 4 0 0 . 0 83.8 84.5
shell 2.50 3.00 429 305 0 11 87 113 76 15 1 2 . 0 71.1 76.4
shell 3.00 3.50 601 324 0 1 31 135 117 37 2 1 . 0 53.9 66.1
shell 3.50 4.00 967 415 0 0 3 90 199 105 15 3 . 0 42.9 56.3
shell 4.00 4.50 1605 464 0 0 3 20 178 202 53 8 . 0 28.9 45.0
shell 4.50 5.00 2135 313 0 0 0 2 16 153 109 33 . 0 14.7 34.2
shell 5.00 5.50 2546 189 0 0 0 2 2 20 89 76 . 0 7.4 26.3
shell 5.50 6.00 3048 30 0 0 0 0 0 0 18 12 . 0 1.0 19.6
shell 6.00 6.50 3375 2 0 0 0 0 0 0 2 0 . 0 0.1 15.2
shell 6.50 7.00 3692 0 0 0 0 0 0 0 0 0 . 0 0.0 12.2
shell 7.00 7.50 3984 0 0 0 0 0 0 0 0 0 . 0 0.0 10.1
shell 7.50 8.00 4427 0 0 0 0 0 0 0 0 0 . 0 0.0 8.4
shell 8.00 8.50 4849 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 8.50 9.00 4974 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
sums . . 36916 2282 2 52 217 433 617 537 289 135 . 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 0 4 0 0.0 -2.7 >sigma
1 2 GLY 3 0 7 0 0.0 -2.7 >sigma
1 3 SER 4 0 5 0 0.0 -2.7 >sigma
1 4 SER 4 0 6 0 0.0 -2.7 >sigma
1 5 HIS 6 0 8 0 0.0 -2.7 >sigma
1 6 HIS 6 0 8 0 0.0 -2.7 >sigma
1 7 HIS 6 0 8 0 0.0 -2.7 >sigma
1 8 HIS 6 0 8 0 0.0 -2.7 >sigma
1 9 HIS 6 0 8 0 0.0 -2.7 >sigma
1 10 HIS 6 0 8 0 0.0 -2.7 >sigma
1 11 SER 4 1 8 1 12.5 -2.1 >sigma
1 12 SER 4 2 8 2 25.0 -1.4 >sigma
1 13 GLY 3 4 7 2 28.6 -1.3 >sigma
1 14 LEU 7 5 6 3 50.0 -0.2 .
1 15 VAL 5 10 8 6 75.0 1.0 >sigma
1 16 PRO 5 9 9 7 77.8 1.1 >sigma
1 17 ARG 7 7 9 6 66.7 0.6 .
1 18 GLY 3 11 21 9 42.9 -0.6 .
1 19 SER 4 6 6 4 66.7 0.6 .
1 20 HIS 6 8 11 6 54.5 0.0 .
1 21 MET 6 34 28 20 71.4 0.8 .
1 22 VAL 5 65 55 36 65.5 0.5 .
1 23 SER 4 13 12 9 75.0 1.0 >sigma
1 24 LEU 7 36 31 22 71.0 0.8 .
1 25 PRO 5 38 43 25 58.1 0.2 .
1 26 GLU 5 32 29 20 69.0 0.7 .
1 27 GLU 5 40 46 22 47.8 -0.3 .
1 28 LEU 7 72 63 48 76.2 1.1 >sigma
1 29 ASN 6 46 35 27 77.1 1.1 >sigma
1 30 ARG 7 36 39 19 48.7 -0.3 .
1 31 VAL 5 61 59 37 62.7 0.4 .
1 32 ARG 7 40 45 21 46.7 -0.4 .
1 33 LEU 7 43 63 26 41.3 -0.6 .
1 34 SER 4 24 24 16 66.7 0.6 .
1 35 ARG 7 46 51 26 51.0 -0.2 .
1 36 HIS 6 20 18 12 66.7 0.6 .
1 37 LYS 7 40 49 23 46.9 -0.4 .
1 38 LEU 7 41 69 23 33.3 -1.0 >sigma
1 39 GLU 5 47 36 26 72.2 0.9 .
1 40 ARG 7 27 28 13 46.4 -0.4 .
1 41 TRP 10 70 70 43 61.4 0.3 .
1 42 CYS 4 23 22 11 50.0 -0.2 .
1 43 HIS 6 8 9 3 33.3 -1.0 >sigma
1 44 MET 6 17 19 11 57.9 0.2 .
1 45 PRO 5 11 8 6 75.0 1.0 >sigma
1 46 PHE 7 10 8 4 50.0 -0.2 .
1 47 PHE 7 44 50 26 52.0 -0.1 .
1 48 ALA 3 38 27 22 81.5 1.3 >sigma
1 49 LYS 7 22 15 10 66.7 0.6 .
1 50 THR 4 28 31 17 54.8 0.0 .
1 51 VAL 5 51 58 33 56.9 0.1 .
1 52 THR 4 34 23 15 65.2 0.5 .
1 53 GLY 3 15 17 11 64.7 0.5 .
1 54 CYS 4 31 31 17 54.8 0.0 .
1 55 PHE 7 71 67 42 62.7 0.4 .
1 56 VAL 5 38 53 25 47.2 -0.4 .
1 57 ARG 7 32 55 14 25.5 -1.4 >sigma
1 58 ILE 6 47 64 34 53.1 -0.1 .
1 59 GLY 3 23 20 15 75.0 1.0 >sigma
1 60 ILE 6 21 34 11 32.4 -1.1 >sigma
1 61 GLY 3 11 6 3 50.0 -0.2 .
1 62 ASN 6 7 11 6 54.5 0.0 .
1 63 HIS 6 2 9 1 11.1 -2.1 >sigma
1 64 ASN 6 6 10 4 40.0 -0.7 .
1 65 SER 4 8 8 6 75.0 1.0 >sigma
1 66 LYS 7 14 13 10 76.9 1.1 >sigma
1 67 PRO 5 16 18 13 72.2 0.9 .
1 68 VAL 5 15 21 8 38.1 -0.8 .
1 69 TYR 6 34 40 20 50.0 -0.2 .
1 70 ARG 7 27 28 14 50.0 -0.2 .
1 71 VAL 5 55 51 34 66.7 0.6 .
1 72 ALA 3 38 32 22 68.8 0.7 .
1 73 GLU 5 38 30 18 60.0 0.3 .
1 74 ILE 6 70 76 44 57.9 0.2 .
1 75 THR 4 36 30 21 70.0 0.8 .
1 76 GLY 3 29 14 10 71.4 0.8 .
1 77 VAL 5 49 46 30 65.2 0.5 .
1 78 VAL 5 31 36 22 61.1 0.3 .
1 79 GLU 5 25 21 13 61.9 0.4 .
1 80 THR 4 32 23 15 65.2 0.5 .
1 81 ALA 3 10 9 6 66.7 0.6 .
1 82 LYS 7 23 12 9 75.0 1.0 >sigma
1 83 VAL 5 47 28 24 85.7 1.5 >sigma
1 84 TYR 6 47 45 27 60.0 0.3 .
1 85 GLN 7 22 16 13 81.3 1.3 >sigma
1 86 LEU 7 68 63 42 66.7 0.6 .
1 87 GLY 3 15 12 7 58.3 0.2 .
1 88 GLY 3 8 11 5 45.5 -0.4 .
1 89 THR 4 41 28 23 82.1 1.4 >sigma
1 90 ARG 7 26 22 15 68.2 0.7 .
1 91 THR 4 38 29 21 72.4 0.9 .
1 92 ASN 6 54 31 25 80.6 1.3 >sigma
1 93 LYS 7 42 45 16 35.6 -0.9 .
1 94 GLY 3 28 21 17 81.0 1.3 >sigma
1 95 LEU 7 50 63 31 49.2 -0.3 .
1 96 GLN 7 59 41 30 73.2 0.9 .
1 97 LEU 7 71 62 37 59.7 0.3 .
1 98 ARG 7 49 46 28 60.9 0.3 .
1 99 HIS 6 16 20 11 55.0 0.0 .
1 100 GLY 3 27 25 16 64.0 0.5 .
1 101 ASN 6 17 18 14 77.8 1.1 >sigma
1 102 ASP 4 22 16 12 75.0 1.0 >sigma
1 103 GLN 7 20 16 9 56.3 0.1 .
1 104 ARG 7 30 19 15 78.9 1.2 >sigma
1 105 VAL 5 45 31 21 67.7 0.7 .
1 106 PHE 7 60 53 39 73.6 0.9 .
1 107 ARG 7 24 41 20 48.8 -0.3 .
1 108 LEU 7 49 63 26 41.3 -0.6 .
1 109 GLU 5 25 32 17 53.1 -0.1 .
1 110 PHE 7 23 39 17 43.6 -0.5 .
1 111 VAL 5 38 53 27 50.9 -0.2 .
1 112 SER 4 25 30 17 56.7 0.1 .
1 113 ASN 6 11 21 7 33.3 -1.0 >sigma
1 114 GLN 7 14 23 10 43.5 -0.5 .
1 115 GLU 5 18 18 9 50.0 -0.2 .
1 116 PHE 7 39 77 23 29.9 -1.2 >sigma
1 117 THR 4 29 25 17 68.0 0.7 .
1 118 GLU 5 29 22 16 72.7 0.9 .
1 119 SER 4 20 17 13 76.5 1.1 >sigma
1 120 GLU 5 23 35 14 40.0 -0.7 .
1 121 PHE 7 67 67 43 64.2 0.5 .
1 122 MET 6 26 23 16 69.6 0.7 .
1 123 LYS 7 20 18 9 50.0 -0.2 .
1 124 TRP 10 96 74 56 75.7 1.0 >sigma
1 125 LYS 7 56 46 25 54.3 -0.0 .
1 126 GLU 5 27 21 13 61.9 0.4 .
1 127 ALA 3 38 26 15 57.7 0.2 .
1 128 MET 6 57 58 30 51.7 -0.1 .
1 129 PHE 7 39 27 16 59.3 0.2 .
1 130 SER 4 25 16 11 68.8 0.7 .
1 131 ALA 3 38 26 22 84.6 1.5 >sigma
1 132 GLY 3 12 10 7 70.0 0.8 .
1 133 MET 6 38 32 23 71.9 0.9 .
1 134 GLN 7 19 14 8 57.1 0.1 .
1 135 LEU 7 58 46 27 58.7 0.2 .
1 136 PRO 5 38 44 28 63.6 0.5 .
1 137 THR 4 43 30 20 66.7 0.6 .
1 138 LEU 7 45 39 22 56.4 0.1 .
1 139 ASP 4 21 24 10 41.7 -0.6 .
1 140 GLU 5 33 26 12 46.2 -0.4 .
1 141 ILE 6 61 70 34 48.6 -0.3 .
1 142 ASN 6 29 23 12 52.2 -0.1 .
1 143 LYS 7 22 21 7 33.3 -1.0 >sigma
1 144 LYS 7 37 43 19 44.2 -0.5 .
1 145 GLU 5 37 40 22 55.0 0.0 .
1 146 LEU 7 39 32 19 59.4 0.2 .
1 147 SER 4 37 23 15 65.2 0.5 .
1 148 ILE 6 37 55 21 38.2 -0.8 .
1 149 LYS 7 36 32 15 46.9 -0.4 .
1 150 GLU 5 25 18 11 61.1 0.3 .
1 151 ALA 3 26 20 14 70.0 0.8 .
1 152 LEU 7 29 39 15 38.5 -0.8 .
1 153 ASN 6 10 11 4 36.4 -0.9 .
stop_
save_
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