NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
561126 | 2m5b | 19045 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m5b save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 192 _NOE_completeness_stats.Total_atom_count 2783 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 823 _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 46.2 _NOE_completeness_stats.Constraint_unexpanded_count 1973 _NOE_completeness_stats.Constraint_count 1973 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2044 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 265 _NOE_completeness_stats.Constraint_intraresidue_count 368 _NOE_completeness_stats.Constraint_surplus_count 5 _NOE_completeness_stats.Constraint_observed_count 1335 _NOE_completeness_stats.Constraint_expected_count 2039 _NOE_completeness_stats.Constraint_matched_count 942 _NOE_completeness_stats.Constraint_unmatched_count 393 _NOE_completeness_stats.Constraint_exp_nonobs_count 1097 _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 447 725 355 49.0 0.9 . medium-range 394 547 244 44.6 0.0 . long-range 413 617 286 46.4 0.4 . intermolecular 81 150 57 38.0 -1.3 >sigma 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 18 15 0 0 9 3 0 2 1 0 . 0 83.3 83.3 shell 2.00 2.50 182 132 0 16 38 47 22 7 2 0 . 0 72.5 73.5 shell 2.50 3.00 416 270 0 8 68 102 60 23 9 0 . 0 64.9 67.7 shell 3.00 3.50 518 244 0 0 14 93 79 45 10 3 . 0 47.1 58.3 shell 3.50 4.00 905 281 0 0 2 60 109 76 29 5 . 0 31.0 46.2 shell 4.00 4.50 1262 211 0 0 0 7 72 90 37 5 . 0 16.7 34.9 shell 4.50 5.00 1807 129 0 0 0 2 6 70 41 10 . 0 7.1 25.1 shell 5.00 5.50 1990 40 0 0 0 0 2 3 25 10 . 0 2.0 18.6 shell 5.50 6.00 2293 12 0 0 0 0 0 4 4 4 . 0 0.5 14.2 shell 6.00 6.50 2575 1 0 0 0 0 0 0 0 1 . 0 0.0 11.2 shell 6.50 7.00 2999 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9 shell 7.00 7.50 3262 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3 shell 7.50 8.00 3648 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1 shell 8.00 8.50 3998 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2 shell 8.50 9.00 4203 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4 sums . . 30076 1335 0 24 131 314 350 320 158 38 . 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 ALA 3 3 3 2 66.7 1.1 >sigma 1 2 LEU 7 3 3 2 66.7 1.1 >sigma 1 3 PRO 5 2 2 1 50.0 0.3 . 1 4 SER 4 3 5 2 40.0 -0.3 . 1 5 ALA 3 7 15 5 33.3 -0.6 . 1 6 SER 4 11 13 6 46.2 0.1 . 1 7 GLU 5 13 15 8 53.3 0.4 . 1 8 GLU 5 5 12 4 33.3 -0.6 . 1 9 GLN 7 11 26 9 34.6 -0.5 . 1 10 VAL 5 38 52 28 53.8 0.5 . 1 11 ALA 3 13 27 11 40.7 -0.2 . 1 12 GLN 7 9 11 6 54.5 0.5 . 1 13 ASP 4 12 15 7 46.7 0.1 . 1 14 THR 4 30 39 22 56.4 0.6 . 1 15 GLU 5 13 19 8 42.1 -0.1 . 1 16 GLU 5 4 11 2 18.2 -1.4 >sigma 1 17 VAL 5 50 48 32 66.7 1.1 >sigma 1 18 PHE 7 46 58 35 60.3 0.8 . 1 19 ARG 7 11 24 9 37.5 -0.4 . 1 20 SER 4 10 21 8 38.1 -0.4 . 1 21 TYR 6 31 46 25 54.3 0.5 . 1 22 VAL 5 22 39 17 43.6 -0.1 . 1 23 PHE 7 15 31 13 41.9 -0.2 . 1 24 TYR 6 20 28 15 53.6 0.5 . 1 25 ARG 7 6 18 5 27.8 -0.9 . 1 26 HIS 6 6 16 6 37.5 -0.4 . 1 27 GLN 7 5 11 4 36.4 -0.5 . 1 28 GLN 7 3 12 1 8.3 -1.9 >sigma 1 29 GLU 5 3 12 3 25.0 -1.0 >sigma 1 30 GLN 7 2 15 2 13.3 -1.7 >sigma 1 31 GLU 5 0 9 0 0.0 -2.4 >sigma 1 32 ALA 3 4 8 3 37.5 -0.4 . 1 33 GLU 5 6 10 3 30.0 -0.8 . 1 34 GLY 3 6 8 4 50.0 0.3 . 1 35 VAL 5 13 15 7 46.7 0.1 . 1 36 ALA 3 6 12 5 41.7 -0.2 . 1 37 ALA 3 7 9 6 66.7 1.1 >sigma 1 38 PRO 5 3 6 2 33.3 -0.6 . 1 39 ALA 3 2 6 2 33.3 -0.6 . 1 40 ASP 4 0 3 0 0.0 -2.4 >sigma 1 41 PRO 5 1 1 0 0.0 -2.4 >sigma 1 42 GLU 5 0 8 0 0.0 -2.4 >sigma 1 43 MET 6 4 9 4 44.4 -0.0 . 1 44 VAL 5 9 14 8 57.1 0.6 . 1 45 THR 4 8 11 6 54.5 0.5 . 1 46 LEU 7 10 17 7 41.2 -0.2 . 1 47 PRO 5 2 1 1 100.0 2.9 >sigma 1 48 LEU 7 15 23 11 47.8 0.2 . 1 49 GLN 7 4 10 3 30.0 -0.8 . 1 50 PRO 5 3 5 2 40.0 -0.3 . 1 51 SER 4 4 5 3 60.0 0.8 . 1 52 SER 4 7 11 5 45.5 0.0 . 1 53 THR 4 15 25 11 44.0 -0.1 . 1 54 MET 6 25 29 19 65.5 1.1 >sigma 1 55 GLY 3 5 12 4 33.3 -0.6 . 1 56 GLN 7 9 15 7 46.7 0.1 . 1 57 VAL 5 27 54 21 38.9 -0.3 . 1 58 GLY 3 19 24 14 58.3 0.7 . 1 59 ARG 7 16 16 12 75.0 1.6 >sigma 1 60 GLN 7 13 30 12 40.0 -0.3 . 1 61 LEU 7 23 53 14 26.4 -1.0 . 1 62 ALA 3 19 24 17 70.8 1.4 >sigma 1 63 ILE 6 15 25 7 28.0 -0.9 . 1 64 ILE 6 25 38 18 47.4 0.1 . 1 65 GLY 3 3 15 1 6.7 -2.0 >sigma 1 66 ASP 4 9 13 6 46.2 0.1 . 1 67 ASP 4 5 10 5 50.0 0.3 . 1 68 ILE 6 18 25 12 48.0 0.2 . 1 69 ASN 6 10 19 7 36.8 -0.4 . 1 70 ARG 7 4 11 4 36.4 -0.5 . 1 71 ARG 7 8 15 6 40.0 -0.3 . 1 72 TYR 6 12 15 10 66.7 1.1 >sigma 1 73 ASP 4 3 10 3 30.0 -0.8 . 1 74 SER 4 3 9 3 33.3 -0.6 . 1 75 GLU 5 3 9 1 11.1 -1.8 >sigma 1 76 PHE 7 11 41 10 24.4 -1.1 >sigma 1 77 GLN 7 5 13 2 15.4 -1.6 >sigma 1 78 THR 4 8 13 5 38.5 -0.3 . 1 79 MET 6 12 25 11 44.0 -0.1 . 1 80 LEU 7 15 36 10 27.8 -0.9 . 1 81 GLN 7 14 16 11 68.8 1.2 >sigma 1 82 HIS 6 8 13 7 53.8 0.5 . 1 83 LEU 7 28 38 21 55.3 0.5 . 1 84 GLN 7 5 5 3 60.0 0.8 . 1 85 PRO 5 9 12 8 66.7 1.1 >sigma 1 86 THR 4 18 18 12 66.7 1.1 >sigma 1 87 ALA 3 14 24 11 45.8 0.0 . 1 88 GLU 5 6 11 4 36.4 -0.5 . 1 89 ASN 6 11 17 8 47.1 0.1 . 1 90 ALA 3 24 25 14 56.0 0.6 . 1 91 TYR 6 23 32 19 59.4 0.8 . 1 92 GLU 5 16 15 11 73.3 1.5 >sigma 1 93 TYR 6 28 31 22 71.0 1.4 >sigma 1 94 PHE 7 26 47 17 36.2 -0.5 . 1 95 THR 4 15 22 10 45.5 0.0 . 1 96 LYS 7 6 21 2 9.5 -1.9 >sigma 1 97 ILE 6 35 44 19 43.2 -0.1 . 1 98 ALA 3 26 34 16 47.1 0.1 . 1 99 THR 4 15 20 9 45.0 0.0 . 1 100 SER 4 13 17 9 52.9 0.4 . 1 101 LEU 7 28 40 13 32.5 -0.7 . 1 102 PHE 7 39 48 28 58.3 0.7 . 1 103 GLU 5 7 10 4 40.0 -0.3 . 1 104 SER 4 4 7 4 57.1 0.6 . 1 105 GLY 3 6 8 4 50.0 0.3 . 1 106 ILE 6 37 29 25 86.2 2.2 >sigma 1 107 ASN 6 17 17 16 94.1 2.6 >sigma 1 108 TRP 10 51 54 34 63.0 0.9 . 1 109 GLY 3 12 21 8 38.1 -0.4 . 1 110 ARG 7 10 27 8 29.6 -0.8 . 1 111 VAL 5 41 49 30 61.2 0.9 . 1 112 VAL 5 26 38 21 55.3 0.5 . 1 113 ALA 3 16 26 11 42.3 -0.1 . 1 114 LEU 7 32 48 19 39.6 -0.3 . 1 115 LEU 7 28 52 21 40.4 -0.2 . 1 116 GLY 3 14 13 6 46.2 0.1 . 1 117 PHE 7 17 48 10 20.8 -1.3 >sigma 1 118 GLY 3 11 22 5 22.7 -1.2 >sigma 1 119 TYR 6 23 34 15 44.1 -0.0 . 1 120 ARG 7 9 13 8 61.5 0.9 . 1 121 LEU 7 12 34 10 29.4 -0.8 . 1 122 ALA 3 20 28 14 50.0 0.3 . 1 123 LEU 7 14 28 9 32.1 -0.7 . 1 124 HIS 6 8 15 4 26.7 -1.0 . 1 125 VAL 5 15 30 12 40.0 -0.3 . 1 126 TYR 6 12 32 6 18.8 -1.4 >sigma 1 127 GLN 7 5 11 1 9.1 -1.9 >sigma 1 128 HIS 6 4 8 2 25.0 -1.0 >sigma 1 129 GLY 3 4 8 3 37.5 -0.4 . 1 130 LEU 7 13 27 10 37.0 -0.4 . 1 131 THR 4 0 9 0 0.0 -2.4 >sigma 1 132 GLY 3 0 11 0 0.0 -2.4 >sigma 1 133 PHE 7 30 41 19 46.3 0.1 . 1 134 LEU 7 10 20 6 30.0 -0.8 . 1 135 GLY 3 6 15 5 33.3 -0.6 . 1 136 GLN 7 7 13 3 23.1 -1.1 >sigma 1 137 VAL 5 23 32 17 53.1 0.4 . 1 138 THR 4 21 28 15 53.6 0.5 . 1 139 ARG 7 11 14 10 71.4 1.4 >sigma 1 140 PHE 7 22 33 13 39.4 -0.3 . 1 141 VAL 5 27 44 21 47.7 0.1 . 1 142 VAL 5 23 40 22 55.0 0.5 . 1 143 ASP 4 10 13 7 53.8 0.5 . 1 144 PHE 7 8 38 5 13.2 -1.7 >sigma 1 145 MET 6 28 35 19 54.3 0.5 . 1 146 LEU 7 16 25 9 36.0 -0.5 . 1 147 HIS 6 6 8 2 25.0 -1.0 >sigma 1 148 HIS 6 12 15 6 40.0 -0.3 . 1 149 CYS 4 5 8 3 37.5 -0.4 . 1 150 ILE 6 27 39 21 53.8 0.5 . 1 151 ALA 3 19 27 12 44.4 -0.0 . 1 152 ARG 7 8 11 6 54.5 0.5 . 1 153 TRP 10 43 46 30 65.2 1.1 >sigma 1 154 ILE 6 58 48 34 70.8 1.4 >sigma 1 155 ALA 3 30 32 20 62.5 0.9 . 1 156 GLN 7 6 11 5 45.5 0.0 . 1 157 ARG 7 15 13 8 61.5 0.9 . 1 158 GLY 3 10 10 7 70.0 1.3 >sigma 1 159 GLY 3 22 24 15 62.5 0.9 . 1 160 TRP 10 59 67 42 62.7 0.9 . 1 161 VAL 5 12 26 10 38.5 -0.3 . 1 162 ALA 3 18 21 13 61.9 0.9 . 1 163 ALA 3 15 36 14 38.9 -0.3 . 1 164 LEU 7 13 31 9 29.0 -0.8 . 1 165 ASN 6 8 14 2 14.3 -1.6 >sigma 1 166 LEU 7 28 34 22 64.7 1.0 >sigma 1 167 GLY 3 15 18 12 66.7 1.1 >sigma 1 168 ASN 6 7 8 5 62.5 0.9 . 1 169 GLY 3 3 5 0 0.0 -2.4 >sigma 2 1 GLU 5 7 6 5 83.3 2.0 >sigma 2 2 ASP 4 6 7 5 71.4 1.4 >sigma 2 3 ILE 6 18 30 16 53.3 0.4 . 2 4 ILE 6 19 25 14 56.0 0.6 . 2 5 ARG 7 10 13 8 61.5 0.9 . 2 6 ASN 6 12 14 9 64.3 1.0 >sigma 2 7 ILE 6 31 40 22 55.0 0.5 . 2 8 ALA 3 22 24 15 62.5 0.9 . 2 9 ARG 7 11 17 8 47.1 0.1 . 2 10 HIS 6 10 16 8 50.0 0.3 . 2 11 LEU 7 24 47 19 40.4 -0.2 . 2 12 ALA 3 7 5 3 60.0 0.8 . 2 14 VAL 5 14 26 12 46.2 0.1 . 2 15 GLY 3 8 23 7 30.4 -0.8 . 2 16 ASP 4 4 7 2 28.6 -0.9 . 2 19 ASP 4 11 12 7 58.3 0.7 . 2 20 ARG 7 8 6 5 83.3 2.0 >sigma 2 21 SER 4 5 4 4 100.0 2.9 >sigma 2 22 ILE 6 26 34 20 58.8 0.7 . stop_ save_
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