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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
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391361 |
1p4s ![]() ![]() |
4840 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1p4s save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 181 _NOE_completeness_stats.Total_atom_count 2850 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 996 _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 29.4 _NOE_completeness_stats.Constraint_unexpanded_count 1879 _NOE_completeness_stats.Constraint_count 1910 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2079 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 190 _NOE_completeness_stats.Constraint_intraresidue_count 452 _NOE_completeness_stats.Constraint_surplus_count 7 _NOE_completeness_stats.Constraint_observed_count 1261 _NOE_completeness_stats.Constraint_expected_count 2078 _NOE_completeness_stats.Constraint_matched_count 610 _NOE_completeness_stats.Constraint_unmatched_count 651 _NOE_completeness_stats.Constraint_exp_nonobs_count 1468 _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 571 718 414 57.7 1.0 >sigma medium-range 415 520 101 19.4 -0.4 . long-range 275 840 95 11.3 -0.6 . 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 2 1 0 1 0 0 0 0 0 . 0 66.7 66.7 shell 2.00 2.50 122 44 22 1 15 3 0 0 1 0 . 2 36.1 36.8 shell 2.50 3.00 400 180 0 0 114 26 12 12 2 1 . 13 45.0 43.0 shell 3.00 3.50 599 166 0 0 12 99 8 18 1 3 . 25 27.7 34.9 shell 3.50 4.00 954 218 0 0 0 130 11 14 26 4 . 33 22.9 29.4 shell 4.00 4.50 1461 254 0 0 0 5 64 21 105 2 . 57 17.4 24.4 shell 4.50 5.00 2220 204 0 0 0 0 1 14 89 1 . 99 9.2 18.5 shell 5.00 5.50 2664 139 0 0 0 0 0 0 30 0 . 109 5.2 14.3 shell 5.50 6.00 3376 45 0 0 0 0 0 0 0 1 . 44 1.3 10.6 shell 6.00 6.50 3637 7 0 0 0 0 0 0 0 0 . 7 0.2 8.2 shell 6.50 7.00 3891 2 0 0 0 0 0 0 0 0 . 2 0.1 6.5 shell 7.00 7.50 4278 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3 shell 7.50 8.00 4745 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4 shell 8.00 8.50 5258 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8 shell 8.50 9.00 5423 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2 sums . . 39031 1261 23 1 142 263 96 79 254 12 . 391 . . 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 3 10 1 10.0 -1.3 >sigma 1 2 ARG 7 18 40 7 17.5 -0.9 . 1 3 VAL 5 17 43 9 20.9 -0.7 . 1 4 LEU 7 18 41 8 19.5 -0.8 . 1 5 LEU 7 20 45 9 20.0 -0.8 . 1 6 LEU 7 17 42 10 23.8 -0.6 . 1 7 GLY 3 3 18 3 16.7 -0.9 . 1 8 PRO 5 4 13 2 15.4 -1.0 >sigma 1 9 PRO 5 0 7 0 0.0 -1.9 >sigma 1 10 GLY 3 1 6 1 16.7 -0.9 . 1 11 ALA 3 4 15 2 13.3 -1.1 >sigma 1 12 GLY 3 0 4 0 0.0 -1.9 >sigma 1 13 LYS 7 1 24 0 0.0 -1.9 >sigma 1 14 GLY 3 1 11 0 0.0 -1.9 >sigma 1 15 THR 4 7 20 5 25.0 -0.5 . 1 16 GLN 7 17 44 12 27.3 -0.4 . 1 17 ALA 3 15 27 8 29.6 -0.2 . 1 18 VAL 5 16 25 10 40.0 0.3 . 1 19 LYS 7 15 29 10 34.5 0.0 . 1 20 LEU 7 21 46 8 17.4 -0.9 . 1 21 ALA 3 18 33 10 30.3 -0.2 . 1 22 GLU 5 13 11 6 54.5 1.1 >sigma 1 23 LYS 7 10 29 5 17.2 -0.9 . 1 24 LEU 7 15 31 7 22.6 -0.6 . 1 25 GLY 3 14 9 7 77.8 2.4 >sigma 1 26 ILE 6 21 49 9 18.4 -0.9 . 1 27 PRO 5 7 16 1 6.3 -1.5 >sigma 1 28 GLN 7 18 33 7 21.2 -0.7 . 1 29 ILE 6 24 43 7 16.3 -1.0 . 1 30 SER 4 17 12 7 58.3 1.3 >sigma 1 31 THR 4 10 27 3 11.1 -1.3 >sigma 1 32 GLY 3 10 14 3 21.4 -0.7 . 1 33 GLU 5 18 17 9 52.9 1.0 >sigma 1 34 LEU 7 19 48 6 12.5 -1.2 >sigma 1 35 PHE 7 31 58 10 17.2 -0.9 . 1 36 ARG 7 16 29 9 31.0 -0.2 . 1 37 ARG 7 19 17 8 47.1 0.7 . 1 38 ASN 6 28 30 11 36.7 0.1 . 1 39 ILE 6 20 40 10 25.0 -0.5 . 1 40 GLU 5 16 13 8 61.5 1.5 >sigma 1 41 GLU 5 17 16 7 43.8 0.5 . 1 42 GLY 3 16 10 8 80.0 2.5 >sigma 1 43 THR 4 23 17 7 41.2 0.4 . 1 44 LYS 7 15 15 8 53.3 1.0 >sigma 1 45 LEU 7 23 36 8 22.2 -0.6 . 1 46 GLY 3 29 22 8 36.4 0.1 . 1 47 VAL 5 20 29 8 27.6 -0.4 . 1 48 GLU 5 16 18 7 38.9 0.3 . 1 49 ALA 3 18 25 6 24.0 -0.6 . 1 50 LYS 7 22 54 9 16.7 -0.9 . 1 51 ARG 7 17 22 10 45.5 0.6 . 1 52 TYR 6 24 33 11 33.3 -0.0 . 1 53 LEU 7 15 31 7 22.6 -0.6 . 1 54 ASP 4 14 17 7 41.2 0.4 . 1 55 ALA 3 15 22 9 40.9 0.4 . 1 56 GLY 3 11 10 6 60.0 1.4 >sigma 1 57 ASP 4 14 10 7 70.0 2.0 >sigma 1 58 LEU 7 8 6 3 50.0 0.9 . 1 59 VAL 5 10 34 4 11.8 -1.2 >sigma 1 60 PRO 5 1 11 0 0.0 -1.9 >sigma 1 61 SER 4 4 13 1 7.7 -1.4 >sigma 1 62 ASP 4 8 10 5 50.0 0.9 . 1 63 LEU 7 15 34 9 26.5 -0.4 . 1 64 THR 4 21 30 14 46.7 0.7 . 1 65 ASN 6 19 24 10 41.7 0.4 . 1 66 GLU 5 21 17 10 58.8 1.3 >sigma 1 67 LEU 7 25 41 10 24.4 -0.5 . 1 68 VAL 5 27 41 12 29.3 -0.3 . 1 69 ASP 4 17 20 8 40.0 0.3 . 1 70 ASP 4 15 16 10 62.5 1.5 >sigma 1 71 ARG 7 15 26 7 26.9 -0.4 . 1 72 LEU 7 18 37 10 27.0 -0.4 . 1 73 ASN 6 11 10 4 40.0 0.3 . 1 74 ASN 6 8 9 2 22.2 -0.6 . 1 75 PRO 5 6 9 3 33.3 -0.0 . 1 76 ASP 4 11 6 4 66.7 1.8 >sigma 1 77 ALA 3 22 17 8 47.1 0.7 . 1 78 ALA 3 12 7 7 100.0 3.6 >sigma 1 79 ASN 6 11 5 5 100.0 3.6 >sigma 1 80 GLY 3 17 15 5 33.3 -0.0 . 1 81 PHE 7 33 53 17 32.1 -0.1 . 1 82 ILE 6 24 60 9 15.0 -1.0 >sigma 1 83 LEU 7 19 47 9 19.1 -0.8 . 1 84 ASP 4 23 18 6 33.3 -0.0 . 1 85 GLY 3 11 5 4 80.0 2.5 >sigma 1 86 TYR 6 31 44 18 40.9 0.4 . 1 87 PRO 5 10 30 4 13.3 -1.1 >sigma 1 88 ARG 7 12 21 5 23.8 -0.6 . 1 89 SER 4 16 20 8 40.0 0.3 . 1 90 VAL 5 8 40 6 15.0 -1.0 >sigma 1 91 GLU 5 15 12 8 66.7 1.8 >sigma 1 92 GLN 7 22 26 12 46.2 0.7 . 1 93 ALA 3 15 29 8 27.6 -0.4 . 1 94 LYS 7 11 22 8 36.4 0.1 . 1 95 ALA 3 18 17 8 47.1 0.7 . 1 96 LEU 7 20 34 10 29.4 -0.3 . 1 97 HIS 6 16 20 6 30.0 -0.2 . 1 98 GLU 5 8 21 5 23.8 -0.6 . 1 99 MET 6 9 28 6 21.4 -0.7 . 1 100 LEU 7 16 36 6 16.7 -0.9 . 1 101 GLU 5 10 14 3 21.4 -0.7 . 1 102 ARG 7 7 17 4 23.5 -0.6 . 1 103 ARG 7 7 25 4 16.0 -1.0 . 1 104 GLY 3 12 11 6 54.5 1.1 >sigma 1 105 THR 4 15 24 6 25.0 -0.5 . 1 106 ASP 4 13 14 6 42.9 0.5 . 1 107 ILE 6 15 21 5 23.8 -0.6 . 1 108 ASP 4 18 16 7 43.8 0.5 . 1 109 ALA 3 22 27 8 29.6 -0.2 . 1 110 VAL 5 19 39 7 17.9 -0.9 . 1 111 LEU 7 20 40 8 20.0 -0.8 . 1 112 GLU 5 18 28 6 21.4 -0.7 . 1 113 PHE 7 26 49 12 24.5 -0.5 . 1 114 ARG 7 21 15 7 46.7 0.7 . 1 115 VAL 5 21 22 7 31.8 -0.1 . 1 116 SER 4 15 16 8 50.0 0.9 . 1 117 GLU 5 7 10 4 40.0 0.3 . 1 118 GLU 5 15 20 7 35.0 0.0 . 1 119 VAL 5 17 21 9 42.9 0.5 . 1 120 LEU 7 15 26 9 34.6 0.0 . 1 121 LEU 7 16 22 6 27.3 -0.4 . 1 122 GLU 5 11 18 5 27.8 -0.3 . 1 123 ARG 7 5 15 4 26.7 -0.4 . 1 124 LEU 7 7 15 3 20.0 -0.8 . 1 125 LYS 7 7 13 5 38.5 0.2 . 1 126 GLY 3 5 9 5 55.6 1.2 >sigma 1 127 ARG 7 2 8 2 25.0 -0.5 . 1 128 GLY 3 2 8 2 25.0 -0.5 . 1 129 ARG 7 4 10 3 30.0 -0.2 . 1 130 ALA 3 4 8 2 25.0 -0.5 . 1 131 ASP 4 9 11 7 63.6 1.6 >sigma 1 132 ASP 4 8 8 5 62.5 1.5 >sigma 1 133 THR 4 11 10 6 60.0 1.4 >sigma 1 134 ASP 4 9 11 6 54.5 1.1 >sigma 1 135 ASP 4 14 13 7 53.8 1.1 >sigma 1 136 VAL 5 16 20 10 50.0 0.9 . 1 137 ILE 6 14 26 9 34.6 0.0 . 1 138 LEU 7 13 18 6 33.3 -0.0 . 1 139 ASN 6 11 19 6 31.6 -0.1 . 1 140 ARG 7 7 23 5 21.7 -0.7 . 1 141 MET 6 7 18 4 22.2 -0.6 . 1 142 LYS 7 5 19 4 21.1 -0.7 . 1 143 VAL 5 12 25 6 24.0 -0.6 . 1 144 TYR 6 15 22 10 45.5 0.6 . 1 145 ARG 7 11 15 9 60.0 1.4 >sigma 1 146 ASP 4 8 13 7 53.8 1.1 >sigma 1 147 GLU 5 11 25 6 24.0 -0.6 . 1 148 THR 4 12 23 8 34.8 0.0 . 1 149 ALA 3 9 13 5 38.5 0.2 . 1 150 PRO 5 7 17 5 29.4 -0.3 . 1 151 LEU 7 21 47 9 19.1 -0.8 . 1 152 LEU 7 13 34 6 17.6 -0.9 . 1 153 GLU 5 20 14 9 64.3 1.6 >sigma 1 154 TYR 6 28 28 12 42.9 0.5 . 1 155 TYR 6 23 46 14 30.4 -0.2 . 1 156 ARG 7 16 33 10 30.3 -0.2 . 1 157 ASP 4 11 9 7 77.8 2.4 >sigma 1 158 GLN 7 9 18 6 33.3 -0.0 . 1 159 LEU 7 9 46 6 13.0 -1.1 >sigma 1 160 LYS 7 16 26 5 19.2 -0.8 . 1 161 THR 4 10 15 5 33.3 -0.0 . 1 162 VAL 5 20 40 11 27.5 -0.4 . 1 163 ASP 4 13 15 6 40.0 0.3 . 1 164 ALA 3 11 27 5 18.5 -0.8 . 1 165 VAL 5 11 26 5 19.2 -0.8 . 1 166 GLY 3 6 8 5 62.5 1.5 >sigma 1 167 THR 4 5 7 3 42.9 0.5 . 1 168 MET 6 3 12 1 8.3 -1.4 >sigma 1 169 ASP 4 6 12 5 41.7 0.4 . 1 170 GLU 5 9 13 6 46.2 0.7 . 1 171 VAL 5 14 36 8 22.2 -0.6 . 1 172 PHE 7 24 49 15 30.6 -0.2 . 1 173 ALA 3 12 13 7 53.8 1.1 >sigma 1 174 ARG 7 12 31 8 25.8 -0.5 . 1 175 ALA 3 13 30 8 26.7 -0.4 . 1 176 LEU 7 19 28 7 25.0 -0.5 . 1 177 ARG 7 14 15 9 60.0 1.4 >sigma 1 178 ALA 3 16 19 8 42.1 0.4 . 1 179 LEU 7 20 36 8 22.2 -0.6 . 1 180 GLY 3 13 10 6 60.0 1.4 >sigma 1 181 LYS 7 10 6 4 66.7 1.8 >sigma stop_ save_
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