NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
574030 | 2ml5 | 19806 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ml5 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 155 _NOE_completeness_stats.Total_atom_count 2478 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 857 _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 47.5 _NOE_completeness_stats.Constraint_unexpanded_count 2051 _NOE_completeness_stats.Constraint_count 2051 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1993 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 529 _NOE_completeness_stats.Constraint_surplus_count 37 _NOE_completeness_stats.Constraint_observed_count 1485 _NOE_completeness_stats.Constraint_expected_count 1960 _NOE_completeness_stats.Constraint_matched_count 931 _NOE_completeness_stats.Constraint_unmatched_count 554 _NOE_completeness_stats.Constraint_exp_nonobs_count 1029 _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 561 620 359 57.9 1.0 . medium-range 350 430 197 45.8 -0.3 . long-range 574 910 375 41.2 -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 3 3 0 0 1 1 1 0 0 0 . 0 100.0 100.0 shell 2.00 2.50 195 170 2 30 88 27 12 8 1 2 . 0 87.2 87.4 shell 2.50 3.00 338 213 0 5 80 74 33 13 6 2 . 0 63.0 72.0 shell 3.00 3.50 536 260 0 2 46 84 66 43 14 5 . 0 48.5 60.3 shell 3.50 4.00 888 285 0 0 5 60 101 72 33 14 . 0 32.1 47.5 shell 4.00 4.50 1341 304 0 0 0 8 66 127 69 34 . 0 22.7 37.4 shell 4.50 5.00 1948 169 0 0 0 2 10 55 59 43 . 0 8.7 26.7 shell 5.00 5.50 2334 72 0 0 0 0 0 7 24 41 . 0 3.1 19.5 shell 5.50 6.00 2617 8 0 0 0 0 0 0 5 3 . 0 0.3 14.5 shell 6.00 6.50 3067 1 0 0 0 0 0 0 0 1 . 0 0.0 11.2 shell 6.50 7.00 3294 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0 shell 7.00 7.50 3525 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4 shell 7.50 8.00 3874 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2 shell 8.00 8.50 4106 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3 shell 8.50 9.00 4341 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6 sums . . 32408 1485 2 37 220 256 289 325 211 145 . 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 -3.0 >sigma 1 2 ASP 4 0 6 0 0.0 -3.0 >sigma 1 3 SER 4 3 7 0 0.0 -3.0 >sigma 1 4 GLU 5 4 8 1 12.5 -2.3 >sigma 1 5 LEU 7 3 10 3 30.0 -1.2 >sigma 1 6 THR 4 5 10 4 40.0 -0.6 . 1 7 THR 4 5 9 4 44.4 -0.3 . 1 8 GLN 7 2 9 2 22.2 -1.7 >sigma 1 9 ASP 4 4 7 2 28.6 -1.3 >sigma 1 10 GLY 3 10 12 6 50.0 0.1 . 1 11 GLU 5 36 23 18 78.3 1.8 >sigma 1 12 ASP 4 20 16 11 68.8 1.2 >sigma 1 13 PHE 7 13 15 6 40.0 -0.6 . 1 14 LYS 7 13 20 9 45.0 -0.2 . 1 15 SER 4 13 19 8 42.1 -0.4 . 1 16 PHE 7 20 44 12 27.3 -1.3 >sigma 1 17 LEU 7 32 44 21 47.7 -0.1 . 1 18 ASP 4 15 13 9 69.2 1.3 >sigma 1 19 LYS 7 16 13 9 69.2 1.3 >sigma 1 20 PHE 7 18 45 13 28.9 -1.2 >sigma 1 21 THR 4 25 28 13 46.4 -0.2 . 1 22 SER 4 8 9 4 44.4 -0.3 . 1 23 SER 4 14 14 8 57.1 0.5 . 1 24 ALA 3 27 32 18 56.3 0.5 . 1 25 ALA 3 14 12 7 58.3 0.6 . 1 26 PHE 7 21 20 10 50.0 0.1 . 1 27 GLN 7 29 36 14 38.9 -0.6 . 1 28 TYR 6 30 32 17 53.1 0.3 . 1 29 THR 4 13 13 6 46.2 -0.2 . 1 30 ARG 7 12 18 6 33.3 -1.0 . 1 31 VAL 5 24 37 14 37.8 -0.7 . 1 32 LYS 7 21 35 14 40.0 -0.6 . 1 33 PHE 7 20 28 15 53.6 0.3 . 1 34 PRO 5 8 9 7 77.8 1.8 >sigma 1 35 LEU 7 45 54 29 53.7 0.3 . 1 36 LYS 7 19 22 13 59.1 0.6 . 1 37 THR 4 14 22 9 40.9 -0.5 . 1 38 PRO 5 11 17 9 52.9 0.3 . 1 39 ILE 6 27 58 16 27.6 -1.3 >sigma 1 40 THR 4 20 20 15 75.0 1.6 >sigma 1 41 LEU 7 29 44 18 40.9 -0.5 . 1 42 LEU 7 25 26 17 65.4 1.0 >sigma 1 43 ALA 3 35 35 26 74.3 1.6 >sigma 1 44 ASP 4 10 11 7 63.6 0.9 . 1 45 ASP 4 15 17 9 52.9 0.3 . 1 46 GLY 3 14 15 10 66.7 1.1 >sigma 1 47 GLU 5 15 13 8 61.5 0.8 . 1 48 THR 4 20 22 14 63.6 0.9 . 1 49 GLU 5 18 16 11 68.8 1.2 >sigma 1 50 LYS 7 28 33 18 54.5 0.4 . 1 51 THR 4 21 17 14 82.4 2.1 >sigma 1 52 PHE 7 28 44 21 47.7 -0.1 . 1 53 PRO 5 11 14 8 57.1 0.5 . 1 54 PHE 7 27 27 14 51.9 0.2 . 1 55 THR 4 12 15 5 33.3 -1.0 . 1 56 LYS 7 12 19 8 42.1 -0.4 . 1 57 GLU 5 10 16 7 43.8 -0.3 . 1 58 LYS 7 11 53 5 9.4 -2.4 >sigma 1 59 TRP 10 28 44 15 34.1 -0.9 . 1 60 PRO 5 22 32 16 50.0 0.1 . 1 61 LEU 7 43 49 23 46.9 -0.1 . 1 62 LEU 7 14 26 9 34.6 -0.9 . 1 63 ASP 4 15 19 11 57.9 0.6 . 1 64 SER 4 14 18 8 44.4 -0.3 . 1 65 GLU 5 17 18 8 44.4 -0.3 . 1 66 THR 4 9 19 6 31.6 -1.1 >sigma 1 67 MET 6 13 31 12 38.7 -0.6 . 1 68 LYS 7 17 12 9 75.0 1.6 >sigma 1 69 GLU 5 20 19 13 68.4 1.2 >sigma 1 70 GLU 5 19 15 11 73.3 1.5 >sigma 1 71 ARG 7 20 32 16 50.0 0.1 . 1 72 ILE 6 39 33 23 69.7 1.3 >sigma 1 73 THR 4 11 13 6 46.2 -0.2 . 1 74 GLN 7 25 32 14 43.8 -0.3 . 1 75 GLU 5 9 10 7 70.0 1.3 >sigma 1 76 GLU 5 6 9 5 55.6 0.4 . 1 77 GLY 3 6 11 4 36.4 -0.8 . 1 78 GLY 3 10 14 8 57.1 0.5 . 1 79 ILE 6 32 43 21 48.8 -0.0 . 1 80 TYR 6 48 39 26 66.7 1.1 >sigma 1 81 VAL 5 34 34 16 47.1 -0.1 . 1 82 SER 4 17 20 9 45.0 -0.2 . 1 83 LYS 7 15 22 10 45.5 -0.2 . 1 84 PHE 7 20 20 15 75.0 1.6 >sigma 1 85 THR 4 14 19 11 57.9 0.6 . 1 86 LEU 7 30 36 20 55.6 0.4 . 1 87 ASN 6 7 7 6 85.7 2.3 >sigma 1 88 GLU 5 17 26 14 53.8 0.3 . 1 89 PRO 5 6 16 5 31.3 -1.1 >sigma 1 90 LYS 7 13 39 12 30.8 -1.1 >sigma 1 91 HIS 6 27 24 14 58.3 0.6 . 1 92 LYS 7 14 18 7 38.9 -0.6 . 1 93 ILE 6 19 42 12 28.6 -1.3 >sigma 1 94 PHE 7 29 43 18 41.9 -0.4 . 1 95 GLU 5 22 32 17 53.1 0.3 . 1 96 ALA 3 28 27 19 70.4 1.3 >sigma 1 97 GLY 3 18 15 10 66.7 1.1 >sigma 1 98 TYR 6 37 41 24 58.5 0.6 . 1 99 GLU 5 23 27 13 48.1 -0.0 . 1 100 GLU 5 5 11 3 27.3 -1.3 >sigma 1 101 SER 4 15 14 11 78.6 1.8 >sigma 1 102 GLU 5 10 9 6 66.7 1.1 >sigma 1 103 VAL 5 23 39 17 43.6 -0.3 . 1 104 ASP 4 19 16 11 68.8 1.2 >sigma 1 105 LEU 7 34 42 23 54.8 0.4 . 1 106 ARG 7 25 47 16 34.0 -0.9 . 1 107 VAL 5 24 38 13 34.2 -0.9 . 1 108 GLU 5 13 38 9 23.7 -1.6 >sigma 1 109 PHE 7 24 48 13 27.1 -1.4 >sigma 1 110 GLU 5 22 28 16 57.1 0.5 . 1 111 LEU 7 43 54 26 48.1 -0.0 . 1 112 GLN 7 23 43 16 37.2 -0.7 . 1 113 ALA 3 7 8 5 62.5 0.8 . 1 114 ASP 4 7 12 4 33.3 -1.0 . 1 115 GLY 3 11 18 7 38.9 -0.6 . 1 116 LYS 7 20 22 14 63.6 0.9 . 1 117 TRP 10 30 54 16 29.6 -1.2 >sigma 1 118 TYR 6 32 46 19 41.3 -0.5 . 1 119 VAL 5 35 46 22 47.8 -0.1 . 1 120 VAL 5 31 47 21 44.7 -0.3 . 1 121 ASP 4 28 29 15 51.7 0.2 . 1 122 CYS 4 20 19 11 57.9 0.6 . 1 123 TYR 6 27 36 16 44.4 -0.3 . 1 124 THR 4 30 26 18 69.2 1.3 >sigma 1 125 GLY 3 11 10 5 50.0 0.1 . 1 126 TRP 10 28 41 17 41.5 -0.5 . 1 127 TYR 6 34 49 23 46.9 -0.1 . 1 128 GLY 3 13 9 7 77.8 1.8 >sigma 1 129 TYR 6 14 12 10 83.3 2.1 >sigma 1 130 ASP 4 9 7 3 42.9 -0.4 . 1 131 LEU 7 15 21 7 33.3 -1.0 . 1 132 PRO 5 16 24 10 41.7 -0.4 . 1 133 ILE 6 31 43 23 53.5 0.3 . 1 134 GLY 3 10 11 4 36.4 -0.8 . 1 135 GLU 5 14 27 10 37.0 -0.7 . 1 136 LEU 7 26 44 14 31.8 -1.1 >sigma 1 137 LYS 7 13 15 8 53.3 0.3 . 1 138 GLN 7 15 25 14 56.0 0.4 . 1 139 THR 4 21 31 17 54.8 0.4 . 1 140 ILE 6 37 47 24 51.1 0.1 . 1 141 GLN 7 18 25 13 52.0 0.2 . 1 142 ASN 6 21 28 15 53.6 0.3 . 1 143 VAL 5 43 44 27 61.4 0.8 . 1 144 LYS 7 21 31 14 45.2 -0.2 . 1 145 GLU 5 11 18 7 38.9 -0.6 . 1 146 GLU 5 15 21 10 47.6 -0.1 . 1 147 ASN 6 34 36 23 63.9 0.9 . 1 148 ALA 3 16 20 9 45.0 -0.2 . 1 149 ALA 3 12 13 6 46.2 -0.2 . 1 150 PHE 7 30 42 21 50.0 0.1 . 1 151 LYS 7 26 41 16 39.0 -0.6 . 1 152 GLU 5 16 14 8 57.1 0.5 . 1 153 ILE 6 18 21 11 52.4 0.2 . 1 154 HIS 6 15 16 9 56.3 0.5 . 1 155 PRO 5 7 13 4 30.8 -1.1 >sigma stop_ save_
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