NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
481319 | 1bla | 4091 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1bla save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 1 _NOE_completeness_stats.Residue_count 155 _NOE_completeness_stats.Total_atom_count 2443 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 860 _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 52.8 _NOE_completeness_stats.Constraint_unexpanded_count 2489 _NOE_completeness_stats.Constraint_count 2489 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2164 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 51 _NOE_completeness_stats.Constraint_intraresidue_count 600 _NOE_completeness_stats.Constraint_surplus_count 55 _NOE_completeness_stats.Constraint_observed_count 1783 _NOE_completeness_stats.Constraint_expected_count 2125 _NOE_completeness_stats.Constraint_matched_count 1122 _NOE_completeness_stats.Constraint_unmatched_count 661 _NOE_completeness_stats.Constraint_exp_nonobs_count 1003 _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 611 605 416 68.8 1.0 >sigma medium-range 234 363 153 42.1 -0.7 . long-range 938 1157 553 47.8 -0.3 . 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 18 13 0 1 0 4 1 2 1 0 . 4 72.2 72.2 shell 2.00 2.50 307 230 0 48 4 56 9 11 26 8 . 68 74.9 74.8 shell 2.50 3.00 351 228 0 15 7 40 3 18 47 5 . 93 65.0 69.7 shell 3.00 3.50 593 329 0 0 7 40 5 16 99 9 . 153 55.5 63.0 shell 3.50 4.00 856 322 0 0 0 10 2 10 123 3 . 174 37.6 52.8 shell 4.00 4.50 1506 340 0 0 0 0 0 4 155 3 . 178 22.6 40.3 shell 4.50 5.00 2002 223 0 0 0 0 0 0 71 0 . 152 11.1 29.9 shell 5.00 5.50 2302 86 0 0 0 0 0 0 9 0 . 77 3.7 22.3 shell 5.50 6.00 2562 11 0 0 0 0 0 0 0 0 . 11 0.4 17.0 shell 6.00 6.50 3174 1 0 0 0 0 0 0 0 0 . 1 0.0 13.0 shell 6.50 7.00 3552 0 0 0 0 0 0 0 0 0 . 0 0.0 10.4 shell 7.00 7.50 3719 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5 shell 7.50 8.00 4058 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1 shell 8.00 8.50 4590 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0 shell 8.50 9.00 4876 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2 sums . . 34466 1783 0 64 18 150 20 61 531 28 . 911 . . 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 5 0 0.0 -3.1 >sigma 1 2 ALA 3 0 8 0 0.0 -3.1 >sigma 1 3 GLU 5 2 12 1 8.3 -2.6 >sigma 1 4 GLY 3 5 21 4 19.0 -2.0 >sigma 1 5 GLU 5 7 14 4 28.6 -1.5 >sigma 1 6 ILE 6 8 18 5 27.8 -1.5 >sigma 1 7 THR 4 7 12 4 33.3 -1.2 >sigma 1 8 THR 4 6 16 6 37.5 -0.9 . 1 9 LEU 7 11 18 9 50.0 -0.2 . 1 10 PRO 5 12 9 8 88.9 2.0 >sigma 1 11 ALA 3 8 8 5 62.5 0.5 . 1 12 LEU 7 9 11 6 54.5 0.0 . 1 13 PRO 5 13 21 9 42.9 -0.6 . 1 14 GLU 5 14 18 9 50.0 -0.2 . 1 15 ASP 4 9 10 5 50.0 -0.2 . 1 16 GLY 3 7 10 5 50.0 -0.2 . 1 17 GLY 3 4 8 3 37.5 -0.9 . 1 18 SER 4 5 6 3 50.0 -0.2 . 1 19 GLY 3 7 7 6 85.7 1.8 >sigma 1 20 ALA 3 9 15 8 53.3 -0.0 . 1 21 PHE 7 15 27 8 29.6 -1.4 >sigma 1 22 PRO 5 11 10 5 50.0 -0.2 . 1 23 PRO 5 15 13 9 69.2 0.9 . 1 24 GLY 3 6 10 4 40.0 -0.8 . 1 25 HIS 6 10 24 8 33.3 -1.2 >sigma 1 26 PHE 7 21 45 15 33.3 -1.2 >sigma 1 27 LYS 7 8 8 5 62.5 0.5 . 1 28 ASP 4 8 11 5 45.5 -0.5 . 1 29 PRO 5 23 28 16 57.1 0.2 . 1 30 LYS 7 31 57 21 36.8 -1.0 . 1 31 ARG 7 33 45 14 31.1 -1.3 >sigma 1 32 LEU 7 46 54 29 53.7 -0.0 . 1 33 TYR 6 43 43 29 67.4 0.8 . 1 34 CYS 4 25 19 15 78.9 1.5 >sigma 1 35 LYS 7 30 35 15 42.9 -0.6 . 1 36 ASN 6 19 36 14 38.9 -0.9 . 1 37 GLY 3 13 10 9 90.0 2.1 >sigma 1 38 GLY 3 16 13 12 92.3 2.2 >sigma 1 39 PHE 7 39 47 28 59.6 0.3 . 1 40 PHE 7 53 43 26 60.5 0.4 . 1 41 LEU 7 60 55 33 60.0 0.4 . 1 42 ARG 7 29 60 21 35.0 -1.1 >sigma 1 43 ILE 6 64 52 39 75.0 1.2 >sigma 1 44 HIS 6 33 24 15 62.5 0.5 . 1 45 PRO 5 21 17 14 82.4 1.7 >sigma 1 46 ASP 4 14 12 8 66.7 0.7 . 1 47 GLY 3 20 21 15 71.4 1.0 >sigma 1 48 ARG 7 24 16 11 68.8 0.9 . 1 49 VAL 5 54 42 28 66.7 0.7 . 1 50 ASP 4 22 17 12 70.6 1.0 . 1 51 GLY 3 21 20 10 50.0 -0.2 . 1 52 VAL 5 44 41 25 61.0 0.4 . 1 53 ARG 7 24 22 16 72.7 1.1 >sigma 1 54 GLU 5 24 18 13 72.2 1.1 >sigma 1 55 LYS 7 26 34 12 35.3 -1.1 >sigma 1 56 SER 4 13 16 9 56.3 0.1 . 1 57 ASP 4 22 27 17 63.0 0.5 . 1 58 PRO 5 13 15 8 53.3 -0.0 . 1 59 HIS 6 24 32 15 46.9 -0.4 . 1 60 ILE 6 57 56 36 64.3 0.6 . 1 61 LYS 7 25 39 11 28.2 -1.5 >sigma 1 62 LEU 7 45 52 28 53.8 0.0 . 1 63 GLN 7 19 28 14 50.0 -0.2 . 1 64 LEU 7 39 59 31 52.5 -0.1 . 1 65 GLN 7 14 20 12 60.0 0.4 . 1 66 ALA 3 16 21 13 61.9 0.5 . 1 67 GLU 5 21 25 15 60.0 0.4 . 1 68 GLU 5 15 27 13 48.1 -0.3 . 1 69 ARG 7 9 11 7 63.6 0.6 . 1 70 GLY 3 8 11 6 54.5 0.0 . 1 71 VAL 5 39 49 32 65.3 0.7 . 1 72 VAL 5 40 41 25 61.0 0.4 . 1 73 SER 4 16 19 10 52.6 -0.1 . 1 74 ILE 6 48 51 38 74.5 1.2 >sigma 1 75 LYS 7 34 33 17 51.5 -0.1 . 1 76 GLY 3 24 25 15 60.0 0.4 . 1 77 VAL 5 35 28 19 67.9 0.8 . 1 78 SER 4 17 17 12 70.6 1.0 . 1 79 ALA 3 31 26 20 76.9 1.3 >sigma 1 80 ASN 6 12 11 7 63.6 0.6 . 1 81 ARG 7 34 52 23 44.2 -0.6 . 1 82 TYR 6 40 38 22 57.9 0.2 . 1 83 LEU 7 46 55 30 54.5 0.0 . 1 84 ALA 3 27 24 17 70.8 1.0 . 1 85 MET 6 44 40 28 70.0 0.9 . 1 86 LYS 7 23 33 16 48.5 -0.3 . 1 87 GLU 5 9 15 8 53.3 -0.0 . 1 88 ASP 4 7 12 7 58.3 0.3 . 1 89 GLY 3 10 25 10 40.0 -0.8 . 1 90 ARG 7 16 26 11 42.3 -0.7 . 1 91 LEU 7 55 52 28 53.8 0.0 . 1 92 LEU 7 31 32 19 59.4 0.3 . 1 93 ALA 3 37 36 27 75.0 1.2 >sigma 1 94 SER 4 21 19 9 47.4 -0.4 . 1 95 LYS 7 14 24 8 33.3 -1.2 >sigma 1 96 SER 4 16 9 7 77.8 1.4 >sigma 1 97 VAL 5 34 24 17 70.8 1.0 . 1 98 THR 4 19 16 12 75.0 1.2 >sigma 1 99 ASP 4 10 15 9 60.0 0.4 . 1 100 GLU 5 19 27 14 51.9 -0.1 . 1 101 CYS 4 26 24 18 75.0 1.2 >sigma 1 102 PHE 7 30 36 20 55.6 0.1 . 1 103 PHE 7 45 52 31 59.6 0.3 . 1 104 PHE 7 30 42 21 50.0 -0.2 . 1 105 GLU 5 25 28 16 57.1 0.2 . 1 106 ARG 7 11 13 6 46.2 -0.4 . 1 107 LEU 7 22 23 12 52.2 -0.1 . 1 108 GLU 5 16 22 9 40.9 -0.7 . 1 109 SER 4 7 10 5 50.0 -0.2 . 1 110 ASN 6 8 25 6 24.0 -1.7 >sigma 1 111 ASN 6 14 12 8 66.7 0.7 . 1 112 TYR 6 53 46 28 60.9 0.4 . 1 113 ASN 6 17 35 12 34.3 -1.1 >sigma 1 114 THR 4 24 27 15 55.6 0.1 . 1 115 TYR 6 46 40 28 70.0 0.9 . 1 116 ARG 7 19 47 12 25.5 -1.6 >sigma 1 117 SER 4 15 25 10 40.0 -0.8 . 1 118 ARG 7 24 46 16 34.8 -1.1 >sigma 1 119 LYS 7 15 28 9 32.1 -1.3 >sigma 1 120 TYR 6 25 35 13 37.1 -1.0 . 1 121 THR 4 14 24 9 37.5 -0.9 . 1 122 SER 4 8 10 6 60.0 0.4 . 1 123 TRP 10 12 25 6 24.0 -1.7 >sigma 1 124 TYR 6 38 34 21 61.8 0.5 . 1 125 VAL 5 44 35 25 71.4 1.0 >sigma 1 126 ALA 3 27 26 19 73.1 1.1 >sigma 1 127 LEU 7 48 45 33 73.3 1.1 >sigma 1 128 LYS 7 17 62 15 24.2 -1.7 >sigma 1 129 ARG 7 17 21 11 52.4 -0.1 . 1 130 THR 4 19 25 15 60.0 0.4 . 1 131 GLY 3 9 16 7 43.8 -0.6 . 1 132 GLN 7 20 30 15 50.0 -0.2 . 1 133 TYR 6 42 33 22 66.7 0.7 . 1 134 LYS 7 23 63 14 22.2 -1.8 >sigma 1 135 LEU 7 30 47 21 44.7 -0.5 . 1 136 GLY 3 12 21 12 57.1 0.2 . 1 137 SER 4 12 20 10 50.0 -0.2 . 1 138 LYS 7 11 40 9 22.5 -1.8 >sigma 1 139 THR 4 25 31 17 54.8 0.1 . 1 140 GLY 3 9 13 7 53.8 0.0 . 1 141 PRO 5 12 9 7 77.8 1.4 >sigma 1 142 GLY 3 9 7 6 85.7 1.8 >sigma 1 143 GLN 7 20 21 12 57.1 0.2 . 1 144 LYS 7 19 33 12 36.4 -1.0 >sigma 1 145 ALA 3 25 28 18 64.3 0.6 . 1 146 ILE 6 50 38 26 68.4 0.8 . 1 147 LEU 7 45 53 28 52.8 -0.1 . 1 148 PHE 7 63 53 36 67.9 0.8 . 1 149 LEU 7 50 38 30 78.9 1.5 >sigma 1 150 PRO 5 23 36 13 36.1 -1.0 >sigma 1 151 MET 6 35 32 15 46.9 -0.4 . 1 152 SER 4 25 20 13 65.0 0.6 . 1 153 ALA 3 21 20 10 50.0 -0.2 . 1 154 LYS 7 18 30 13 43.3 -0.6 . 1 155 SER 4 6 6 5 83.3 1.7 >sigma stop_ save_
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