NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
521377 | 2l47 | 17232 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l47 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 166 _NOE_completeness_stats.Total_atom_count 2560 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 896 _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 53.2 _NOE_completeness_stats.Constraint_unexpanded_count 3394 _NOE_completeness_stats.Constraint_count 3394 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2966 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 26 _NOE_completeness_stats.Constraint_intraresidue_count 525 _NOE_completeness_stats.Constraint_surplus_count 171 _NOE_completeness_stats.Constraint_observed_count 2672 _NOE_completeness_stats.Constraint_expected_count 2819 _NOE_completeness_stats.Constraint_matched_count 1499 _NOE_completeness_stats.Constraint_unmatched_count 1173 _NOE_completeness_stats.Constraint_exp_nonobs_count 1320 _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 553 741 393 53.0 -0.4 . medium-range 713 611 329 53.8 1.0 >sigma long-range 1406 1467 777 53.0 -0.6 . 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 41 33 0 0 9 10 8 2 3 1 . 0 80.5 80.5 shell 2.00 2.50 339 266 0 11 76 68 56 32 11 12 . 0 78.5 78.7 shell 2.50 3.00 531 363 1 4 54 104 83 75 23 19 . 0 68.4 72.7 shell 3.00 3.50 736 363 0 0 9 89 103 69 61 32 . 0 49.3 62.2 shell 3.50 4.00 1172 474 0 0 1 52 143 128 98 52 . 0 40.4 53.2 shell 4.00 4.50 1872 538 0 0 0 5 75 182 167 109 . 0 28.7 43.4 shell 4.50 5.00 2401 350 0 0 0 0 3 85 125 137 . 0 14.6 33.7 shell 5.00 5.50 2990 244 0 0 0 0 0 11 76 157 . 0 8.2 26.1 shell 5.50 6.00 3350 41 0 0 0 0 0 0 12 29 . 0 1.2 19.9 shell 6.00 6.50 3756 0 0 0 0 0 0 0 0 0 . 0 0.0 15.5 shell 6.50 7.00 4188 0 0 0 0 0 0 0 0 0 . 0 0.0 12.5 shell 7.00 7.50 4680 0 0 0 0 0 0 0 0 0 . 0 0.0 10.3 shell 7.50 8.00 5153 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6 shell 8.00 8.50 5638 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3 shell 8.50 9.00 5841 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3 sums . . 42688 2672 1 15 149 328 471 584 576 548 . 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 18 24 15 62.5 0.7 . 1 2 GLU 5 6 8 4 50.0 -0.2 . 1 3 ILE 6 21 39 13 33.3 -1.2 >sigma 1 4 GLN 7 34 35 19 54.3 0.1 . 1 5 LYS 7 21 39 13 33.3 -1.2 >sigma 1 6 LYS 7 21 36 12 33.3 -1.2 >sigma 1 7 LEU 7 48 51 30 58.8 0.4 . 1 8 VAL 5 48 57 27 47.4 -0.3 . 1 9 ASP 4 22 15 12 80.0 1.8 >sigma 1 10 PRO 5 15 17 12 70.6 1.2 >sigma 1 11 SER 4 15 16 10 62.5 0.7 . 1 12 LYS 7 32 33 16 48.5 -0.3 . 1 13 TYR 6 38 32 18 56.3 0.3 . 1 14 GLY 3 22 19 10 52.6 0.0 . 1 15 THR 4 26 28 13 46.4 -0.4 . 1 16 LYS 7 45 61 20 32.8 -1.3 >sigma 1 17 CYS 4 35 25 17 68.0 1.0 >sigma 1 18 PRO 5 24 31 17 54.8 0.2 . 1 19 TYR 6 27 30 12 40.0 -0.8 . 1 20 THR 4 8 18 7 38.9 -0.9 . 1 21 MET 6 23 26 12 46.2 -0.4 . 1 22 LYS 7 13 11 6 54.5 0.1 . 1 23 PRO 5 34 42 23 54.8 0.2 . 1 24 LYS 7 42 40 22 55.0 0.2 . 1 25 TYR 6 64 57 34 59.6 0.5 . 1 26 ILE 6 59 76 38 50.0 -0.2 . 1 27 THR 4 52 33 25 75.8 1.5 >sigma 1 28 VAL 5 44 58 25 43.1 -0.6 . 1 29 HIS 6 44 33 20 60.6 0.5 . 1 30 ASN 6 48 50 23 46.0 -0.4 . 1 31 THR 4 37 28 19 67.9 1.0 >sigma 1 32 TYR 6 7 9 5 55.6 0.2 . 1 33 ASN 6 14 18 8 44.4 -0.5 . 1 34 ASP 4 26 26 11 42.3 -0.7 . 1 35 ALA 3 31 18 13 72.2 1.3 >sigma 1 36 PRO 5 38 28 24 85.7 2.2 >sigma 1 37 ALA 3 49 42 29 69.0 1.1 >sigma 1 38 GLU 5 39 45 24 53.3 0.1 . 1 39 ASN 6 38 29 23 79.3 1.8 >sigma 1 40 GLU 5 29 33 19 57.6 0.3 . 1 41 VAL 5 61 62 39 62.9 0.7 . 1 42 SER 4 19 19 10 52.6 0.0 . 1 43 TYR 6 17 21 10 47.6 -0.3 . 1 44 MET 6 50 55 34 61.8 0.6 . 1 45 ILE 6 43 52 23 44.2 -0.5 . 1 46 SER 4 12 10 6 60.0 0.5 . 1 47 ASN 6 26 22 16 72.7 1.3 >sigma 1 48 ASN 6 10 13 6 46.2 -0.4 . 1 49 ASN 6 5 11 4 36.4 -1.0 >sigma 1 50 GLU 5 3 11 2 18.2 -2.2 >sigma 1 51 VAL 5 9 18 5 27.8 -1.6 >sigma 1 52 SER 4 29 30 16 53.3 0.1 . 1 53 PHE 7 64 61 40 65.6 0.9 . 1 54 HIS 6 61 52 32 61.5 0.6 . 1 55 ILE 6 61 74 30 40.5 -0.8 . 1 56 ALA 3 44 38 26 68.4 1.1 >sigma 1 57 VAL 5 53 53 33 62.3 0.7 . 1 58 ASP 4 54 37 32 86.5 2.2 >sigma 1 59 ASP 4 40 38 23 60.5 0.5 . 1 60 LYS 7 19 15 7 46.7 -0.4 . 1 61 LYS 7 34 46 21 45.7 -0.4 . 1 62 ALA 3 35 35 21 60.0 0.5 . 1 63 ILE 6 71 81 43 53.1 0.1 . 1 64 GLN 7 75 67 43 64.2 0.8 . 1 65 GLY 3 34 30 22 73.3 1.4 >sigma 1 66 ILE 6 66 62 34 54.8 0.2 . 1 67 PRO 5 41 42 28 66.7 0.9 . 1 68 LEU 7 52 61 36 59.0 0.4 . 1 69 GLU 5 22 17 10 58.8 0.4 . 1 70 ARG 7 44 41 23 56.1 0.2 . 1 71 ASN 6 27 37 17 45.9 -0.4 . 1 72 ALA 3 29 29 17 58.6 0.4 . 1 73 TRP 10 57 49 32 65.3 0.9 . 1 74 ALA 3 23 25 13 52.0 -0.0 . 1 75 CYS 4 31 32 15 46.9 -0.4 . 1 76 GLY 3 8 14 5 35.7 -1.1 >sigma 1 77 ASP 4 24 22 12 54.5 0.1 . 1 78 GLY 3 15 13 7 53.8 0.1 . 1 79 ASN 6 7 12 1 8.3 -2.9 >sigma 1 80 GLY 3 18 10 7 70.0 1.2 >sigma 1 81 SER 4 24 23 14 60.9 0.6 . 1 82 GLY 3 23 20 11 55.0 0.2 . 1 83 ASN 6 39 44 21 47.7 -0.3 . 1 84 ARG 7 17 31 9 29.0 -1.5 >sigma 1 85 GLN 7 37 49 21 42.9 -0.6 . 1 86 SER 4 31 31 19 61.3 0.6 . 1 87 ILE 6 61 74 36 48.6 -0.2 . 1 88 SER 4 43 29 22 75.9 1.5 >sigma 1 89 VAL 5 31 55 18 32.7 -1.3 >sigma 1 90 GLU 5 36 34 18 52.9 0.0 . 1 91 ILE 6 72 63 40 63.5 0.7 . 1 92 CYS 4 37 32 17 53.1 0.1 . 1 93 TYR 6 51 65 34 52.3 0.0 . 1 94 SER 4 21 36 6 16.7 -2.3 >sigma 1 95 LYS 7 35 29 16 55.2 0.2 . 1 96 SER 4 19 27 8 29.6 -1.5 >sigma 1 97 GLY 3 13 22 7 31.8 -1.3 >sigma 1 98 GLY 3 16 12 6 50.0 -0.2 . 1 99 ASP 4 15 12 7 58.3 0.4 . 1 100 ARG 7 28 34 15 44.1 -0.5 . 1 101 TYR 6 41 51 15 29.4 -1.5 >sigma 1 102 TYR 6 25 23 13 56.5 0.3 . 1 103 LYS 7 34 23 16 69.6 1.1 >sigma 1 104 ALA 3 52 37 28 75.7 1.5 >sigma 1 105 GLU 5 44 40 24 60.0 0.5 . 1 106 ASP 4 19 21 12 57.1 0.3 . 1 107 ASN 6 49 30 23 76.7 1.6 >sigma 1 108 ALA 3 43 36 23 63.9 0.8 . 1 109 VAL 5 68 56 34 60.7 0.6 . 1 110 ASP 4 29 25 14 56.0 0.2 . 1 111 VAL 5 23 51 15 29.4 -1.5 >sigma 1 112 VAL 5 52 62 34 54.8 0.2 . 1 113 ARG 7 43 42 20 47.6 -0.3 . 1 114 GLN 7 18 26 9 34.6 -1.2 >sigma 1 115 LEU 7 43 62 25 40.3 -0.8 . 1 116 MET 6 51 46 29 63.0 0.7 . 1 117 SER 4 12 14 6 42.9 -0.6 . 1 118 MET 6 20 28 15 53.6 0.1 . 1 119 TYR 6 45 44 29 65.9 0.9 . 1 120 ASN 6 12 10 5 50.0 -0.2 . 1 121 ILE 6 62 56 34 60.7 0.6 . 1 122 PRO 5 24 27 17 63.0 0.7 . 1 123 ILE 6 43 56 28 50.0 -0.2 . 1 124 GLU 5 15 17 8 47.1 -0.3 . 1 125 ASN 6 44 41 27 65.9 0.9 . 1 126 VAL 5 30 48 17 35.4 -1.1 >sigma 1 127 ARG 7 39 37 19 51.4 -0.1 . 1 128 THR 4 47 46 33 71.7 1.3 >sigma 1 129 HIS 6 48 40 29 72.5 1.3 >sigma 1 130 GLN 7 49 49 29 59.2 0.5 . 1 131 SER 4 23 21 10 47.6 -0.3 . 1 132 TRP 10 54 49 27 55.1 0.2 . 1 133 SER 4 19 16 9 56.3 0.3 . 1 134 GLY 3 16 17 8 47.1 -0.3 . 1 135 LYS 7 19 20 11 55.0 0.2 . 1 136 TYR 6 34 28 20 71.4 1.3 >sigma 1 137 CYS 4 24 26 13 50.0 -0.2 . 1 138 PRO 5 41 64 28 43.8 -0.6 . 1 139 HIS 6 28 26 15 57.7 0.4 . 1 140 ARG 7 21 37 13 35.1 -1.1 >sigma 1 141 MET 6 53 64 30 46.9 -0.4 . 1 142 LEU 7 67 49 34 69.4 1.1 >sigma 1 143 ALA 3 21 19 12 63.2 0.7 . 1 144 GLU 5 17 21 8 38.1 -0.9 . 1 145 GLY 3 17 11 7 63.6 0.7 . 1 146 ARG 7 26 29 12 41.4 -0.7 . 1 147 TRP 10 76 76 45 59.2 0.5 . 1 148 GLY 3 20 14 9 64.3 0.8 . 1 149 ALA 3 11 22 6 27.3 -1.6 >sigma 1 150 PHE 7 65 67 45 67.2 1.0 . 1 151 ILE 6 52 47 26 55.3 0.2 . 1 152 GLN 7 7 20 4 20.0 -2.1 >sigma 1 153 LYS 7 25 56 17 30.4 -1.4 >sigma 1 154 VAL 5 65 61 38 62.3 0.7 . 1 155 LYS 7 24 36 15 41.7 -0.7 . 1 156 ASN 6 21 21 8 38.1 -0.9 . 1 157 GLY 3 18 23 9 39.1 -0.9 . 1 158 ASN 6 9 23 7 30.4 -1.4 >sigma 1 159 VAL 5 12 11 8 72.7 1.3 >sigma 1 160 ALA 3 18 28 15 53.6 0.1 . 1 161 THR 4 9 9 7 77.8 1.7 >sigma 1 162 THR 4 3 8 3 37.5 -1.0 . 1 163 SER 4 4 10 3 30.0 -1.5 >sigma 1 164 PRO 5 1 7 0 0.0 -3.4 >sigma 1 165 THR 4 1 3 0 0.0 -3.4 >sigma stop_ save_
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