NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
536442 | 2lb6 | 17447 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lb6 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 176 _NOE_completeness_stats.Total_atom_count 2781 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 979 _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 58.6 _NOE_completeness_stats.Constraint_unexpanded_count 3806 _NOE_completeness_stats.Constraint_count 3806 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2696 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 793 _NOE_completeness_stats.Constraint_surplus_count 267 _NOE_completeness_stats.Constraint_observed_count 2746 _NOE_completeness_stats.Constraint_expected_count 2478 _NOE_completeness_stats.Constraint_matched_count 1452 _NOE_completeness_stats.Constraint_unmatched_count 1294 _NOE_completeness_stats.Constraint_exp_nonobs_count 1026 _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 966 736 495 67.3 0.9 . medium-range 542 463 272 58.7 -0.1 . long-range 1238 1279 685 53.6 -0.8 . 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 51 44 0 9 15 11 9 0 0 0 . 0 86.3 86.3 shell 2.00 2.50 316 250 0 43 109 61 25 11 1 0 . 0 79.1 80.1 shell 2.50 3.00 451 311 0 22 89 110 54 31 5 0 . 0 69.0 74.0 shell 3.00 3.50 628 358 0 1 52 120 121 47 14 3 . 0 57.0 66.6 shell 3.50 4.00 1032 489 0 0 4 107 228 118 30 2 . 0 47.4 58.6 shell 4.00 4.50 1660 604 0 0 1 9 186 291 100 17 . 0 36.4 49.7 shell 4.50 5.00 2186 431 0 0 0 2 18 189 169 53 . 0 19.7 39.3 shell 5.00 5.50 2594 209 0 0 0 0 2 9 112 86 . 0 8.1 30.2 shell 5.50 6.00 3039 45 0 0 0 0 0 2 21 22 . 0 1.5 22.9 shell 6.00 6.50 3356 5 0 0 0 0 0 0 5 0 . 0 0.1 17.9 shell 6.50 7.00 3792 0 0 0 0 0 0 0 0 0 . 0 0.0 14.4 shell 7.00 7.50 4270 0 0 0 0 0 0 0 0 0 . 0 0.0 11.7 shell 7.50 8.00 4627 0 0 0 0 0 0 0 0 0 . 0 0.0 9.8 shell 8.00 8.50 5030 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3 shell 8.50 9.00 5404 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1 sums . . 38436 2746 0 75 270 420 643 698 457 183 . 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 0 2 0 0.0 -2.8 >sigma 1 2 GLY 3 0 4 0 0.0 -2.8 >sigma 1 3 SER 4 0 5 0 0.0 -2.8 >sigma 1 4 SER 4 0 6 0 0.0 -2.8 >sigma 1 5 HIS 6 0 6 0 0.0 -2.8 >sigma 1 6 HIS 6 0 6 0 0.0 -2.8 >sigma 1 7 HIS 6 0 7 0 0.0 -2.8 >sigma 1 8 HIS 6 0 7 0 0.0 -2.8 >sigma 1 9 HIS 6 0 6 0 0.0 -2.8 >sigma 1 10 HIS 6 7 8 4 50.0 -0.4 . 1 11 ILE 6 16 12 8 66.7 0.4 . 1 12 GLU 5 14 11 8 72.7 0.7 . 1 13 GLY 3 12 9 6 66.7 0.4 . 1 14 ARG 7 9 7 6 85.7 1.4 >sigma 1 15 GLU 5 9 8 8 100.0 2.0 >sigma 1 16 GLU 5 18 17 13 76.5 0.9 . 1 17 ALA 3 26 21 15 71.4 0.7 . 1 18 SER 4 27 23 17 73.9 0.8 . 1 19 SER 4 30 26 18 69.2 0.5 . 1 20 THR 4 19 20 15 75.0 0.8 . 1 21 GLY 3 11 10 5 50.0 -0.4 . 1 22 ARG 7 6 11 3 27.3 -1.5 >sigma 1 23 ASN 6 11 9 6 66.7 0.4 . 1 24 PHE 7 50 54 31 57.4 -0.0 . 1 25 ASN 6 32 26 19 73.1 0.7 . 1 26 VAL 5 49 40 23 57.5 -0.0 . 1 27 GLU 5 27 23 14 60.9 0.1 . 1 28 LYS 7 47 40 27 67.5 0.5 . 1 29 ILE 6 69 67 40 59.7 0.1 . 1 30 ASN 6 38 31 18 58.1 0.0 . 1 31 GLY 3 26 11 6 54.5 -0.2 . 1 32 GLU 5 18 16 10 62.5 0.2 . 1 33 TRP 10 59 65 38 58.5 0.0 . 1 34 HIS 6 25 24 11 45.8 -0.6 . 1 35 THR 4 33 34 18 52.9 -0.2 . 1 36 ILE 6 60 66 36 54.5 -0.2 . 1 37 ILE 6 57 57 36 63.2 0.3 . 1 38 LEU 7 58 56 31 55.4 -0.1 . 1 39 ALA 3 46 36 22 61.1 0.2 . 1 40 SER 4 42 32 25 78.1 1.0 . 1 41 ASP 4 23 22 12 54.5 -0.2 . 1 42 LYS 7 47 48 20 41.7 -0.8 . 1 43 ARG 7 38 30 16 53.3 -0.2 . 1 44 GLU 5 24 17 11 64.7 0.3 . 1 45 LYS 7 40 60 24 40.0 -0.9 . 1 46 ILE 6 66 65 32 49.2 -0.4 . 1 47 GLU 5 24 22 10 45.5 -0.6 . 1 48 ASP 4 13 11 6 54.5 -0.2 . 1 49 ASN 6 7 9 3 33.3 -1.2 >sigma 1 50 GLY 3 17 15 6 40.0 -0.9 . 1 51 ASN 6 12 15 7 46.7 -0.6 . 1 52 PHE 7 65 63 32 50.8 -0.4 . 1 53 ARG 7 24 31 13 41.9 -0.8 . 1 54 LEU 7 46 43 23 53.5 -0.2 . 1 55 PHE 7 10 20 4 20.0 -1.9 >sigma 1 56 LEU 7 56 52 29 55.8 -0.1 . 1 57 GLU 5 16 25 10 40.0 -0.9 . 1 58 GLN 7 24 27 12 44.4 -0.7 . 1 59 ILE 6 77 57 39 68.4 0.5 . 1 60 HIS 6 43 23 21 91.3 1.6 >sigma 1 61 VAL 5 43 39 21 53.8 -0.2 . 1 62 LEU 7 57 39 28 71.8 0.7 . 1 63 GLU 5 29 20 14 70.0 0.6 . 1 64 ASN 6 28 21 14 66.7 0.4 . 1 65 SER 4 49 25 21 84.0 1.3 >sigma 1 66 LEU 7 68 60 38 63.3 0.3 . 1 67 VAL 5 49 38 24 63.2 0.3 . 1 68 LEU 7 61 58 28 48.3 -0.5 . 1 69 LYS 7 19 31 10 32.3 -1.3 >sigma 1 70 PHE 7 56 63 39 61.9 0.2 . 1 71 HIS 6 26 30 17 56.7 -0.1 . 1 72 THR 4 23 26 14 53.8 -0.2 . 1 73 VAL 5 31 25 17 68.0 0.5 . 1 74 ARG 7 21 14 11 78.6 1.0 >sigma 1 75 ASP 4 20 7 6 85.7 1.4 >sigma 1 76 GLU 5 13 7 7 100.0 2.0 >sigma 1 77 GLU 5 21 10 8 80.0 1.1 >sigma 1 78 CYS 4 20 9 8 88.9 1.5 >sigma 1 79 SER 4 17 12 9 75.0 0.8 . 1 80 GLU 5 17 15 9 60.0 0.1 . 1 81 LEU 7 44 39 26 66.7 0.4 . 1 82 SER 4 19 15 9 60.0 0.1 . 1 83 MET 6 35 43 21 48.8 -0.4 . 1 84 VAL 5 33 24 11 45.8 -0.6 . 1 85 ALA 3 40 36 27 75.0 0.8 . 1 86 ASP 4 31 16 15 93.8 1.7 >sigma 1 87 LYS 7 34 26 19 73.1 0.7 . 1 88 THR 4 25 18 13 72.2 0.7 . 1 89 GLU 5 11 9 5 55.6 -0.1 . 1 90 LYS 7 19 25 12 48.0 -0.5 . 1 91 ALA 3 17 13 9 69.2 0.5 . 1 92 GLY 3 16 12 7 58.3 0.0 . 1 93 GLU 5 25 27 13 48.1 -0.5 . 1 94 TYR 6 49 47 33 70.2 0.6 . 1 95 SER 4 29 19 17 89.5 1.5 >sigma 1 96 VAL 5 55 46 30 65.2 0.4 . 1 97 THR 4 20 12 10 83.3 1.2 >sigma 1 98 TYR 6 40 39 22 56.4 -0.1 . 1 99 ASP 4 10 11 9 81.8 1.2 >sigma 1 100 GLY 3 19 21 12 57.1 -0.0 . 1 101 PHE 7 17 17 10 58.8 0.0 . 1 102 ASN 6 40 33 17 51.5 -0.3 . 1 103 THR 4 31 25 17 68.0 0.5 . 1 104 PHE 7 59 57 35 61.4 0.2 . 1 105 THR 4 23 25 12 48.0 -0.5 . 1 106 ILE 6 56 58 33 56.9 -0.1 . 1 107 PRO 5 31 36 20 55.6 -0.1 . 1 108 LYS 7 30 44 16 36.4 -1.1 >sigma 1 109 THR 4 53 37 27 73.0 0.7 . 1 110 ASP 4 26 16 9 56.3 -0.1 . 1 111 TYR 6 64 51 32 62.7 0.2 . 1 112 ASP 4 15 13 6 46.2 -0.6 . 1 113 ASN 6 30 20 13 65.0 0.3 . 1 114 PHE 7 70 62 40 64.5 0.3 . 1 115 LEU 7 89 71 45 63.4 0.3 . 1 116 MET 6 46 54 25 46.3 -0.6 . 1 117 ALA 3 39 29 19 65.5 0.4 . 1 118 HIS 6 30 30 16 53.3 -0.2 . 1 119 LEU 7 59 55 31 56.4 -0.1 . 1 120 ILE 6 54 32 25 78.1 1.0 . 1 121 ASN 6 22 35 13 37.1 -1.0 >sigma 1 122 GLU 5 30 24 16 66.7 0.4 . 1 123 LYS 7 38 33 23 69.7 0.6 . 1 124 ASP 4 20 13 11 84.6 1.3 >sigma 1 125 GLY 3 16 6 6 100.0 2.0 >sigma 1 126 GLU 5 28 16 14 87.5 1.4 >sigma 1 127 THR 4 37 24 21 87.5 1.4 >sigma 1 128 PHE 7 66 62 37 59.7 0.1 . 1 129 GLN 7 44 27 21 77.8 1.0 . 1 130 LEU 7 63 55 31 56.4 -0.1 . 1 131 MET 6 32 41 17 41.5 -0.8 . 1 132 GLY 3 24 19 15 78.9 1.0 >sigma 1 133 LEU 7 75 59 38 64.4 0.3 . 1 134 TYR 6 75 52 36 69.2 0.5 . 1 135 GLY 3 34 31 16 51.6 -0.3 . 1 136 ARG 7 17 16 8 50.0 -0.4 . 1 137 GLU 5 28 22 16 72.7 0.7 . 1 138 PRO 5 18 15 11 73.3 0.7 . 1 139 ASP 4 25 14 13 92.9 1.7 >sigma 1 140 LEU 7 73 65 39 60.0 0.1 . 1 141 SER 4 30 16 14 87.5 1.4 >sigma 1 142 SER 4 18 14 8 57.1 -0.0 . 1 143 ASP 4 24 15 11 73.3 0.7 . 1 144 ILE 6 78 58 40 69.0 0.5 . 1 145 LYS 7 35 34 17 50.0 -0.4 . 1 146 GLU 5 30 25 14 56.0 -0.1 . 1 147 ARG 7 36 38 18 47.4 -0.5 . 1 148 PHE 7 34 55 15 27.3 -1.5 >sigma 1 149 ALA 3 36 29 19 65.5 0.4 . 1 150 GLN 7 17 26 14 53.8 -0.2 . 1 151 LEU 7 38 49 23 46.9 -0.5 . 1 152 CYS 4 39 32 19 59.4 0.1 . 1 153 GLU 5 24 22 14 63.6 0.3 . 1 154 GLU 5 16 21 12 57.1 -0.0 . 1 155 HIS 6 31 29 18 62.1 0.2 . 1 156 GLY 3 14 10 6 60.0 0.1 . 1 157 ILE 6 72 63 41 65.1 0.3 . 1 158 LEU 7 46 35 22 62.9 0.2 . 1 159 ARG 7 30 31 17 54.8 -0.2 . 1 160 GLU 5 16 20 9 45.0 -0.6 . 1 161 ASN 6 43 49 24 49.0 -0.4 . 1 162 ILE 6 62 52 31 59.6 0.1 . 1 163 ILE 6 48 45 22 48.9 -0.4 . 1 164 ASP 4 26 21 15 71.4 0.7 . 1 165 LEU 7 42 47 26 55.3 -0.1 . 1 166 SER 4 23 15 8 53.3 -0.2 . 1 167 ASN 6 13 8 4 50.0 -0.4 . 1 168 ALA 3 23 15 10 66.7 0.4 . 1 169 ASN 6 6 6 1 16.7 -2.0 >sigma 1 170 ARG 7 0 8 0 0.0 -2.8 >sigma 1 171 CYS 4 7 13 5 38.5 -1.0 . 1 172 LEU 7 11 11 6 54.5 -0.2 . 1 173 GLN 7 11 8 6 75.0 0.8 . 1 174 ALA 3 11 8 6 75.0 0.8 . 1 175 ARG 7 9 9 6 66.7 0.4 . 1 176 GLU 5 4 4 3 75.0 0.8 . stop_ save_
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