NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
546346 | 2luo | 18533 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2luo save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 164 _NOE_completeness_stats.Total_atom_count 2482 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 867 _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 62.2 _NOE_completeness_stats.Constraint_unexpanded_count 4874 _NOE_completeness_stats.Constraint_count 4874 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3073 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 144 _NOE_completeness_stats.Constraint_intraresidue_count 766 _NOE_completeness_stats.Constraint_surplus_count 327 _NOE_completeness_stats.Constraint_observed_count 3637 _NOE_completeness_stats.Constraint_expected_count 2799 _NOE_completeness_stats.Constraint_matched_count 1740 _NOE_completeness_stats.Constraint_unmatched_count 1897 _NOE_completeness_stats.Constraint_exp_nonobs_count 1059 _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 1166 779 529 67.9 0.6 . medium-range 1009 659 435 66.0 0.4 . long-range 1462 1361 776 57.0 -1.0 >sigma 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 88 74 0 35 21 11 6 1 0 0 . 0 84.1 84.1 shell 2.00 2.50 334 270 2 88 87 63 26 4 0 0 . 0 80.8 81.5 shell 2.50 3.00 491 357 0 49 138 106 50 13 1 0 . 0 72.7 76.8 shell 3.00 3.50 737 463 0 10 99 192 119 35 8 0 . 0 62.8 70.5 shell 3.50 4.00 1149 576 0 0 8 175 273 100 17 3 . 0 50.1 62.2 shell 4.00 4.50 1840 833 0 0 0 25 370 367 62 9 . 0 45.3 55.5 shell 4.50 5.00 2397 691 0 0 0 3 38 339 263 48 . 0 28.8 46.4 shell 5.00 5.50 2655 308 0 0 0 0 2 16 193 97 . 0 11.6 36.9 shell 5.50 6.00 3143 63 0 0 0 0 0 2 17 44 . 0 2.0 28.3 shell 6.00 6.50 3489 2 0 0 0 0 0 0 2 0 . 0 0.1 22.3 shell 6.50 7.00 3859 0 0 0 0 0 0 0 0 0 . 0 0.0 18.0 shell 7.00 7.50 4301 0 0 0 0 0 0 0 0 0 . 0 0.0 14.9 shell 7.50 8.00 4832 0 0 0 0 0 0 0 0 0 . 0 0.0 12.4 shell 8.00 8.50 5162 0 0 0 0 0 0 0 0 0 . 0 0.0 10.5 shell 8.50 9.00 5643 0 0 0 0 0 0 0 0 0 . 0 0.0 9.1 sums . . 40120 3637 2 182 353 575 884 877 563 201 . 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 2 2 0 0.0 -3.4 >sigma 1 2 MET 6 2 6 0 0.0 -3.4 >sigma 1 3 SER 4 3 7 1 14.3 -2.6 >sigma 1 4 ASP 4 11 7 5 71.4 0.5 . 1 5 PRO 5 36 26 20 76.9 0.8 . 1 6 LEU 7 70 79 38 48.1 -0.8 . 1 7 HIS 6 75 38 33 86.8 1.3 >sigma 1 8 VAL 5 98 67 42 62.7 -0.0 . 1 9 THR 4 63 36 22 61.1 -0.1 . 1 10 PHE 7 77 74 39 52.7 -0.6 . 1 11 VAL 5 95 57 45 78.9 0.9 . 1 12 CYS 4 43 27 15 55.6 -0.4 . 1 13 THR 4 18 20 9 45.0 -1.0 . 1 14 GLY 3 7 22 3 13.6 -2.7 >sigma 1 15 ASN 6 35 36 20 55.6 -0.4 . 1 16 ILE 6 79 53 40 75.5 0.7 . 1 17 CYS 4 33 20 12 60.0 -0.2 . 1 18 ARG 7 0 51 0 0.0 -3.4 >sigma 1 19 SER 4 26 35 15 42.9 -1.1 >sigma 1 20 PRO 5 65 53 33 62.3 -0.0 . 1 21 MET 6 64 60 37 61.7 -0.1 . 1 22 ALA 3 69 45 34 75.6 0.7 . 1 23 GLU 5 54 42 27 64.3 0.1 . 1 24 LYS 7 57 67 34 50.7 -0.7 . 1 25 MET 6 77 64 41 64.1 0.1 . 1 26 PHE 7 97 79 48 60.8 -0.1 . 1 27 ALA 3 56 31 22 71.0 0.4 . 1 28 GLN 7 46 41 22 53.7 -0.5 . 1 29 GLN 7 44 34 18 52.9 -0.5 . 1 30 LEU 7 61 66 28 42.4 -1.1 >sigma 1 31 ARG 7 49 39 24 61.5 -0.1 . 1 32 HIS 6 36 18 10 55.6 -0.4 . 1 33 ARG 7 37 32 16 50.0 -0.7 . 1 34 GLY 3 32 15 13 86.7 1.3 >sigma 1 35 LEU 7 47 47 22 46.8 -0.9 . 1 36 GLY 3 42 28 18 64.3 0.1 . 1 37 ASP 4 17 12 6 50.0 -0.7 . 1 38 ALA 3 35 20 14 70.0 0.4 . 1 39 VAL 5 60 54 25 46.3 -0.9 . 1 40 ARG 7 57 37 25 67.6 0.3 . 1 41 VAL 5 72 48 35 72.9 0.6 . 1 42 THR 4 37 19 14 73.7 0.6 . 1 43 SER 4 49 31 21 67.7 0.3 . 1 44 ALA 3 61 36 30 83.3 1.1 >sigma 1 45 GLY 3 42 28 20 71.4 0.5 . 1 46 THR 4 59 35 28 80.0 0.9 . 1 47 GLY 3 15 19 9 47.4 -0.8 . 1 48 ASN 6 26 36 17 47.2 -0.9 . 1 49 TRP 10 25 33 13 39.4 -1.3 >sigma 1 50 HIS 6 41 30 17 56.7 -0.3 . 1 51 VAL 5 61 35 27 77.1 0.8 . 1 52 GLY 3 22 15 8 53.3 -0.5 . 1 53 SER 4 46 19 16 84.2 1.2 >sigma 1 54 CYS 4 33 12 11 91.7 1.6 >sigma 1 55 ALA 3 49 32 29 90.6 1.5 >sigma 1 56 ASP 4 37 27 23 85.2 1.2 >sigma 1 57 GLU 5 21 14 11 78.6 0.9 . 1 58 ARG 7 30 31 12 38.7 -1.3 >sigma 1 59 ALA 3 53 32 23 71.9 0.5 . 1 60 ALA 3 35 25 19 76.0 0.7 . 1 61 GLY 3 31 15 11 73.3 0.6 . 1 62 VAL 5 51 38 22 57.9 -0.3 . 1 63 LEU 7 85 70 45 64.3 0.1 . 1 64 ARG 7 53 27 22 81.5 1.0 >sigma 1 65 ALA 3 27 17 12 70.6 0.4 . 1 66 HIS 6 46 27 22 81.5 1.0 >sigma 1 67 GLY 3 23 10 8 80.0 0.9 . 1 68 TYR 6 72 53 40 75.5 0.7 . 1 69 PRO 5 43 30 20 66.7 0.2 . 1 70 THR 4 51 35 25 71.4 0.5 . 1 71 ASP 4 18 9 6 66.7 0.2 . 1 72 HIS 6 43 36 20 55.6 -0.4 . 1 73 ARG 7 29 12 9 75.0 0.7 . 1 74 ALA 3 53 33 25 75.8 0.7 . 1 75 ALA 3 31 19 15 78.9 0.9 . 1 76 GLN 7 45 35 25 71.4 0.5 . 1 77 VAL 5 63 51 29 56.9 -0.3 . 1 78 GLY 3 34 15 10 66.7 0.2 . 1 79 THR 4 29 16 11 68.8 0.3 . 1 80 GLU 5 26 18 12 66.7 0.2 . 1 81 HIS 6 55 46 31 67.4 0.3 . 1 82 LEU 7 81 59 37 62.7 -0.0 . 1 83 ALA 3 26 14 10 71.4 0.5 . 1 84 ALA 3 45 28 22 78.6 0.9 . 1 85 ASP 4 45 25 19 76.0 0.7 . 1 86 LEU 7 100 80 49 61.3 -0.1 . 1 87 LEU 7 76 82 43 52.4 -0.6 . 1 88 VAL 5 86 69 46 66.7 0.2 . 1 89 ALA 3 68 33 31 93.9 1.7 >sigma 1 90 LEU 7 61 72 33 45.8 -0.9 . 1 91 ASP 4 34 24 19 79.2 0.9 . 1 92 ARG 7 24 21 12 57.1 -0.3 . 1 93 ASN 6 37 23 14 60.9 -0.1 . 1 94 HIS 6 74 50 40 80.0 0.9 . 1 95 ALA 3 57 27 20 74.1 0.6 . 1 96 ARG 7 45 24 16 66.7 0.2 . 1 97 LEU 7 61 45 26 57.8 -0.3 . 1 98 LEU 7 74 88 35 39.8 -1.3 >sigma 1 99 ARG 7 57 51 31 60.8 -0.1 . 1 100 GLN 7 42 29 20 69.0 0.3 . 1 101 LEU 7 47 39 23 59.0 -0.2 . 1 102 GLY 3 28 10 8 80.0 0.9 . 1 103 VAL 5 64 68 37 54.4 -0.5 . 1 104 GLU 5 49 36 27 75.0 0.7 . 1 105 ALA 3 33 19 16 84.2 1.2 >sigma 1 106 ALA 3 28 16 14 87.5 1.3 >sigma 1 107 ARG 7 62 51 38 74.5 0.6 . 1 108 VAL 5 81 73 43 58.9 -0.2 . 1 109 ARG 7 64 43 34 79.1 0.9 . 1 110 MET 6 77 51 43 84.3 1.2 >sigma 1 111 LEU 7 85 74 45 60.8 -0.1 . 1 112 ARG 7 36 51 23 45.1 -1.0 . 1 113 SER 4 36 28 17 60.7 -0.1 . 1 114 PHE 7 100 67 53 79.1 0.9 . 1 115 ASP 4 53 28 25 89.3 1.4 >sigma 1 116 PRO 5 25 21 14 66.7 0.2 . 1 117 ARG 7 23 13 12 92.3 1.6 >sigma 1 118 SER 4 20 14 9 64.3 0.1 . 1 119 GLY 3 1 6 1 16.7 -2.5 >sigma 1 120 THR 4 5 9 2 22.2 -2.2 >sigma 1 121 HIS 6 16 13 7 53.8 -0.5 . 1 122 ALA 3 28 32 18 56.3 -0.4 . 1 123 LEU 7 25 16 11 68.8 0.3 . 1 124 ASP 4 30 20 15 75.0 0.7 . 1 125 VAL 5 37 52 22 42.3 -1.1 >sigma 1 126 GLU 5 21 15 10 66.7 0.2 . 1 127 ASP 4 14 13 7 53.8 -0.5 . 1 128 PRO 5 16 23 11 47.8 -0.8 . 1 129 TYR 6 9 14 4 28.6 -1.9 >sigma 1 130 TYR 6 18 24 10 41.7 -1.2 >sigma 1 131 GLY 3 17 17 10 58.8 -0.2 . 1 132 ASP 4 20 17 8 47.1 -0.9 . 1 133 HIS 6 15 13 4 30.8 -1.7 >sigma 1 134 SER 4 16 13 6 46.2 -0.9 . 1 135 ASP 4 37 28 22 78.6 0.9 . 1 136 PHE 7 34 40 14 35.0 -1.5 >sigma 1 137 GLU 5 24 25 12 48.0 -0.8 . 1 138 GLU 5 32 21 13 61.9 -0.0 . 1 139 VAL 5 55 50 25 50.0 -0.7 . 1 140 PHE 7 71 59 43 72.9 0.6 . 1 141 ALA 3 38 20 16 80.0 0.9 . 1 142 VAL 5 63 38 22 57.9 -0.3 . 1 143 ILE 6 99 74 53 71.6 0.5 . 1 144 GLU 5 58 33 29 87.9 1.4 >sigma 1 145 SER 4 36 18 13 72.2 0.5 . 1 146 ALA 3 62 43 35 81.4 1.0 >sigma 1 147 LEU 7 101 70 54 77.1 0.8 . 1 148 PRO 5 33 26 18 69.2 0.4 . 1 149 GLY 3 37 25 21 84.0 1.2 >sigma 1 150 LEU 7 113 78 52 66.7 0.2 . 1 151 HIS 6 35 31 18 58.1 -0.3 . 1 152 ASP 4 33 17 13 76.5 0.7 . 1 153 TRP 10 66 64 24 37.5 -1.4 >sigma 1 154 VAL 5 70 68 31 45.6 -0.9 . 1 155 ASP 4 38 22 15 68.2 0.3 . 1 156 GLU 5 42 22 17 77.3 0.8 . 1 157 ARG 7 63 47 28 59.6 -0.2 . 1 158 LEU 7 46 47 18 38.3 -1.3 >sigma 1 159 ALA 3 30 19 11 57.9 -0.3 . 1 160 ARG 7 28 24 13 54.2 -0.5 . 1 161 ASN 6 15 12 6 50.0 -0.7 . 1 162 GLY 3 10 7 4 57.1 -0.3 . 1 163 PRO 5 10 6 6 100.0 2.0 >sigma 1 164 SER 4 6 5 5 100.0 2.0 >sigma stop_ save_
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