NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
517685 | 2rrf | 11251 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rrf save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 141 _NOE_completeness_stats.Total_atom_count 2125 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 743 _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 58.0 _NOE_completeness_stats.Constraint_unexpanded_count 2159 _NOE_completeness_stats.Constraint_count 2159 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1861 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 606 _NOE_completeness_stats.Constraint_surplus_count 160 _NOE_completeness_stats.Constraint_observed_count 1393 _NOE_completeness_stats.Constraint_expected_count 1715 _NOE_completeness_stats.Constraint_matched_count 995 _NOE_completeness_stats.Constraint_unmatched_count 398 _NOE_completeness_stats.Constraint_exp_nonobs_count 720 _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 540 609 365 59.9 0.6 . medium-range 236 309 161 52.1 -1.0 >sigma long-range 617 797 469 58.8 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 17 13 0 1 2 7 2 1 0 0 . 0 76.5 76.5 shell 2.00 2.50 200 179 0 10 81 67 17 4 0 0 . 0 89.5 88.5 shell 2.50 3.00 321 236 0 2 50 104 66 12 2 0 . 0 73.5 79.6 shell 3.00 3.50 447 267 0 0 10 81 119 52 4 1 . 0 59.7 70.6 shell 3.50 4.00 730 300 0 0 0 47 149 88 15 1 . 0 41.1 58.0 shell 4.00 4.50 1072 258 0 0 0 3 78 127 43 7 . 0 24.1 45.0 shell 4.50 5.00 1550 118 0 0 0 0 3 43 51 21 . 0 7.6 31.6 shell 5.00 5.50 1933 21 0 0 0 0 0 0 8 13 . 0 1.1 22.2 shell 5.50 6.00 2202 1 0 0 0 0 0 0 1 0 . 0 0.0 16.4 shell 6.00 6.50 2435 0 0 0 0 0 0 0 0 0 . 0 0.0 12.8 shell 6.50 7.00 2738 0 0 0 0 0 0 0 0 0 . 0 0.0 10.2 shell 7.00 7.50 2934 0 0 0 0 0 0 0 0 0 . 0 0.0 8.4 shell 7.50 8.00 3198 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0 shell 8.00 8.50 3347 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0 shell 8.50 9.00 3633 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2 sums . . 26757 1393 0 13 143 309 434 327 124 43 . 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 -2.2 >sigma 1 2 SER 4 0 5 0 0.0 -2.2 >sigma 1 3 SER 4 0 7 0 0.0 -2.2 >sigma 1 4 GLY 3 0 7 0 0.0 -2.2 >sigma 1 5 SER 4 0 6 0 0.0 -2.2 >sigma 1 6 SER 4 0 6 0 0.0 -2.2 >sigma 1 7 GLY 3 2 6 1 16.7 -1.5 >sigma 1 8 ALA 3 7 12 4 33.3 -0.8 . 1 9 GLU 5 9 10 6 60.0 0.3 . 1 10 PHE 7 7 13 4 30.8 -0.9 . 1 11 TYR 6 12 22 10 45.5 -0.3 . 1 12 ASP 4 13 18 11 61.1 0.4 . 1 13 LYS 7 14 16 9 56.3 0.2 . 1 14 GLN 7 21 26 16 61.5 0.4 . 1 15 LEU 7 22 32 15 46.9 -0.2 . 1 16 LYS 7 26 27 17 63.0 0.4 . 1 17 VAL 5 39 42 30 71.4 0.8 . 1 18 LEU 7 49 60 35 58.3 0.2 . 1 19 LEU 7 29 34 17 50.0 -0.1 . 1 20 SER 4 14 14 11 78.6 1.1 >sigma 1 21 GLY 3 24 21 14 66.7 0.6 . 1 22 ALA 3 31 24 18 75.0 0.9 . 1 23 THR 4 11 16 6 37.5 -0.6 . 1 24 PHE 7 57 63 42 66.7 0.6 . 1 25 LEU 7 43 49 33 67.3 0.6 . 1 26 VAL 5 38 46 25 54.3 0.1 . 1 27 THR 4 25 18 13 72.2 0.8 . 1 28 PHE 7 24 32 19 59.4 0.3 . 1 29 GLY 3 6 7 4 57.1 0.2 . 1 30 ASN 6 0 9 0 0.0 -2.2 >sigma 1 31 SER 4 13 19 10 52.6 0.0 . 1 32 GLU 5 11 8 7 87.5 1.5 >sigma 1 33 LYS 7 17 18 12 66.7 0.6 . 1 34 PRO 5 27 28 19 67.9 0.6 . 1 35 GLU 5 16 17 11 64.7 0.5 . 1 36 THR 4 15 17 9 52.9 0.0 . 1 37 MET 6 38 48 31 64.6 0.5 . 1 38 THR 4 19 27 10 37.0 -0.6 . 1 39 CYS 4 25 24 15 62.5 0.4 . 1 40 ARG 7 36 28 22 78.6 1.1 >sigma 1 41 LEU 7 53 66 34 51.5 -0.0 . 1 42 SER 4 18 27 13 48.1 -0.2 . 1 43 ASN 6 7 11 5 45.5 -0.3 . 1 44 ASN 6 1 16 1 6.3 -1.9 >sigma 1 45 GLN 7 22 46 15 32.6 -0.8 . 1 46 ARG 7 14 27 11 40.7 -0.5 . 1 47 TYR 6 38 47 31 66.0 0.6 . 1 48 LEU 7 40 55 28 50.9 -0.1 . 1 49 PHE 7 31 35 23 65.7 0.6 . 1 50 LEU 7 46 53 34 64.2 0.5 . 1 51 ASP 4 20 18 14 77.8 1.1 >sigma 1 52 GLY 3 15 13 8 61.5 0.4 . 1 53 ASP 4 5 9 4 44.4 -0.3 . 1 54 SER 4 12 15 8 53.3 0.0 . 1 55 HIS 6 8 5 4 80.0 1.1 >sigma 1 56 TYR 6 28 27 17 63.0 0.4 . 1 57 GLU 5 20 24 15 62.5 0.4 . 1 58 ILE 6 29 52 23 44.2 -0.3 . 1 59 GLU 5 32 28 21 75.0 0.9 . 1 60 ILE 6 46 57 37 64.9 0.5 . 1 61 VAL 5 18 29 14 48.3 -0.2 . 1 62 HIS 6 15 29 14 48.3 -0.2 . 1 63 ILE 6 48 60 35 58.3 0.2 . 1 64 SER 4 12 10 8 80.0 1.1 >sigma 1 65 THR 4 30 24 19 79.2 1.1 >sigma 1 66 VAL 5 24 41 19 46.3 -0.3 . 1 67 GLN 7 30 30 20 66.7 0.6 . 1 68 ILE 6 44 51 30 58.8 0.3 . 1 69 LEU 7 43 48 32 66.7 0.6 . 1 70 THR 4 11 15 11 73.3 0.9 . 1 71 GLU 5 10 13 8 61.5 0.4 . 1 72 GLY 3 5 8 4 50.0 -0.1 . 1 73 PHE 7 1 8 1 12.5 -1.7 >sigma 1 74 PRO 5 2 9 2 22.2 -1.2 >sigma 1 75 PRO 5 2 9 2 22.2 -1.2 >sigma 1 76 GLY 3 0 8 0 0.0 -2.2 >sigma 1 77 GLY 3 0 6 0 0.0 -2.2 >sigma 1 78 GLY 3 0 6 0 0.0 -2.2 >sigma 1 79 ASN 6 2 6 2 33.3 -0.8 . 1 80 ALA 3 4 5 4 80.0 1.1 >sigma 1 81 ARG 7 6 8 6 75.0 0.9 . 1 82 ALA 3 21 26 19 73.1 0.9 . 1 83 THR 4 15 16 10 62.5 0.4 . 1 84 GLY 3 20 22 14 63.6 0.5 . 1 85 MET 6 57 70 48 68.6 0.7 . 1 86 PHE 7 47 51 29 56.9 0.2 . 1 87 LEU 7 37 56 27 48.2 -0.2 . 1 88 GLN 7 46 40 32 80.0 1.1 >sigma 1 89 TYR 6 49 54 35 64.8 0.5 . 1 90 THR 4 25 19 14 73.7 0.9 . 1 91 VAL 5 26 24 20 83.3 1.3 >sigma 1 92 PRO 5 9 11 7 63.6 0.5 . 1 93 GLY 3 2 7 1 14.3 -1.6 >sigma 1 94 THR 4 15 18 14 77.8 1.1 >sigma 1 95 GLU 5 11 7 6 85.7 1.4 >sigma 1 96 GLY 3 13 6 6 100.0 2.0 >sigma 1 97 VAL 5 27 22 18 81.8 1.2 >sigma 1 98 THR 4 24 17 13 76.5 1.0 . 1 99 GLN 7 21 20 14 70.0 0.7 . 1 100 LEU 7 31 49 25 51.0 -0.1 . 1 101 LYS 7 30 29 18 62.1 0.4 . 1 102 LEU 7 55 63 38 60.3 0.3 . 1 103 THR 4 28 24 20 83.3 1.3 >sigma 1 104 VAL 5 29 37 24 64.9 0.5 . 1 105 VAL 5 14 25 11 44.0 -0.3 . 1 106 GLU 5 9 9 8 88.9 1.5 >sigma 1 107 ASP 4 6 9 5 55.6 0.1 . 1 108 VAL 5 4 9 1 11.1 -1.7 >sigma 1 109 THR 4 4 9 1 11.1 -1.7 >sigma 1 110 VAL 5 4 9 3 33.3 -0.8 . 1 111 GLY 3 3 9 2 22.2 -1.2 >sigma 1 112 ARG 7 14 25 13 52.0 -0.0 . 1 113 ARG 7 10 13 8 61.5 0.4 . 1 114 GLN 7 15 27 15 55.6 0.1 . 1 115 ALA 3 27 30 23 76.7 1.0 >sigma 1 116 VAL 5 35 41 29 70.7 0.8 . 1 117 ALA 3 21 23 16 69.6 0.7 . 1 118 TRP 10 65 72 50 69.4 0.7 . 1 119 LEU 7 55 69 41 59.4 0.3 . 1 120 VAL 5 31 34 18 52.9 0.0 . 1 121 ALA 3 33 33 25 75.8 1.0 . 1 122 MET 6 40 59 36 61.0 0.4 . 1 123 HIS 6 29 35 21 60.0 0.3 . 1 124 LYS 7 20 22 10 45.5 -0.3 . 1 125 ALA 3 26 23 15 65.2 0.5 . 1 126 ALA 3 26 26 20 76.9 1.0 >sigma 1 127 LYS 7 18 26 10 38.5 -0.6 . 1 128 LEU 7 18 17 8 47.1 -0.2 . 1 129 LEU 7 21 30 15 50.0 -0.1 . 1 130 TYR 6 21 24 14 58.3 0.2 . 1 131 GLU 5 14 20 8 40.0 -0.5 . 1 132 SER 4 8 9 6 66.7 0.6 . 1 133 ARG 7 7 8 6 75.0 0.9 . 1 134 ASP 4 6 7 5 71.4 0.8 . 1 135 GLN 7 3 9 3 33.3 -0.8 . 1 136 SER 4 3 9 3 33.3 -0.8 . 1 137 GLY 3 4 7 4 57.1 0.2 . 1 138 PRO 5 2 7 2 28.6 -1.0 . 1 139 SER 4 0 8 0 0.0 -2.2 >sigma 1 140 SER 4 0 8 0 0.0 -2.2 >sigma 1 141 GLY 3 0 4 0 0.0 -2.2 >sigma stop_ save_
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