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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 | cing | stage | program | type | subtype | subsubtype |
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480288 |
1j6t ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1j6t save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 3 _NOE_completeness_stats.Residue_count 233 _NOE_completeness_stats.Total_atom_count 3530 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1219 _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 2.7 _NOE_completeness_stats.Constraint_unexpanded_count 186 _NOE_completeness_stats.Constraint_count 211 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3788 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 1 _NOE_completeness_stats.Constraint_intraresidue_count 16 _NOE_completeness_stats.Constraint_surplus_count 0 _NOE_completeness_stats.Constraint_observed_count 194 _NOE_completeness_stats.Constraint_expected_count 3788 _NOE_completeness_stats.Constraint_matched_count 104 _NOE_completeness_stats.Constraint_unmatched_count 90 _NOE_completeness_stats.Constraint_exp_nonobs_count 3684 _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 35 1038 34 3.3 -0.4 . medium-range 17 821 8 1.0 -0.5 . long-range 20 1805 12 0.7 -0.5 . intermolecular 122 124 50 40.3 1.4 >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 55 2 0 1 0 0 0 0 0 1 . 0 3.6 3.6 shell 2.00 2.50 465 21 0 7 1 3 1 0 5 3 . 1 4.5 4.4 shell 2.50 3.00 777 30 0 11 2 5 1 0 6 2 . 3 3.9 4.1 shell 3.00 3.50 942 24 0 0 0 4 2 0 10 6 . 2 2.5 3.4 shell 3.50 4.00 1549 27 0 0 0 7 1 0 7 7 . 5 1.7 2.7 shell 4.00 4.50 2560 24 0 0 0 0 0 0 11 5 . 8 0.9 2.0 shell 4.50 5.00 3391 21 0 0 0 0 1 0 9 4 . 7 0.6 1.5 shell 5.00 5.50 3834 18 0 0 0 0 0 0 3 6 . 9 0.5 1.2 shell 5.50 6.00 4543 12 0 0 0 0 0 0 1 1 . 10 0.3 1.0 shell 6.00 6.50 4878 7 0 0 0 0 0 0 0 2 . 5 0.1 0.8 shell 6.50 7.00 5655 3 0 0 0 0 0 0 0 0 . 3 0.1 0.7 shell 7.00 7.50 6045 1 0 0 0 0 0 0 1 0 . 0 0.0 0.5 shell 7.50 8.00 6851 2 0 0 0 0 0 0 0 0 . 2 0.0 0.5 shell 8.00 8.50 7365 1 0 0 0 0 0 0 0 0 . 1 0.0 0.4 shell 8.50 9.00 7881 1 0 0 0 0 0 0 0 1 . 0 0.0 0.3 sums . . 56791 194 0 19 3 19 6 0 53 38 . 56 . . 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 4 LEU 7 0 23 0 0.0 -0.4 . 1 5 PHE 7 0 59 0 0.0 -0.4 . 1 6 LYS 7 0 8 0 0.0 -0.4 . 1 7 LEU 7 0 53 0 0.0 -0.4 . 1 8 GLY 3 0 19 0 0.0 -0.4 . 1 9 ALA 3 0 19 0 0.0 -0.4 . 1 10 GLU 5 0 12 0 0.0 -0.4 . 1 11 ASN 6 0 34 0 0.0 -0.4 . 1 12 ILE 6 0 59 0 0.0 -0.4 . 1 13 PHE 7 0 45 0 0.0 -0.4 . 1 14 LEU 7 0 43 0 0.0 -0.4 . 1 15 GLY 3 0 15 0 0.0 -0.4 . 1 16 ARG 7 0 36 0 0.0 -0.4 . 1 17 LYS 7 0 18 0 0.0 -0.4 . 1 18 ALA 3 0 21 0 0.0 -0.4 . 1 19 ALA 3 0 7 0 0.0 -0.4 . 1 20 THR 4 0 19 0 0.0 -0.4 . 1 21 LYS 7 0 49 0 0.0 -0.4 . 1 22 GLU 5 0 28 0 0.0 -0.4 . 1 23 GLU 5 0 21 0 0.0 -0.4 . 1 24 ALA 3 0 28 0 0.0 -0.4 . 1 25 ILE 6 0 66 0 0.0 -0.4 . 1 26 ARG 7 0 36 0 0.0 -0.4 . 1 27 PHE 7 0 42 0 0.0 -0.4 . 1 28 ALA 3 0 31 0 0.0 -0.4 . 1 29 GLY 3 0 27 0 0.0 -0.4 . 1 30 GLU 5 0 25 0 0.0 -0.4 . 1 31 GLN 7 0 44 0 0.0 -0.4 . 1 32 LEU 7 1 67 1 1.5 -0.2 . 1 33 VAL 5 0 40 0 0.0 -0.4 . 1 34 LYS 7 0 19 0 0.0 -0.4 . 1 35 GLY 3 0 16 0 0.0 -0.4 . 1 36 GLY 3 0 12 0 0.0 -0.4 . 1 37 TYR 6 0 56 0 0.0 -0.4 . 1 38 VAL 5 0 62 0 0.0 -0.4 . 1 39 GLU 5 0 28 0 0.0 -0.4 . 1 40 PRO 5 0 21 0 0.0 -0.4 . 1 41 GLU 5 0 22 0 0.0 -0.4 . 1 42 TYR 6 0 51 0 0.0 -0.4 . 1 43 VAL 5 0 43 0 0.0 -0.4 . 1 44 GLN 7 0 28 0 0.0 -0.4 . 1 45 ALA 3 0 28 0 0.0 -0.4 . 1 46 MET 6 3 52 1 1.9 -0.2 . 1 47 LEU 7 0 50 0 0.0 -0.4 . 1 48 ASP 4 3 24 1 4.2 0.1 . 1 49 ARG 7 3 53 2 3.8 0.1 . 1 50 GLU 5 2 31 1 3.2 0.0 . 1 51 LYS 7 4 17 3 17.6 1.9 >sigma 1 52 LEU 7 10 30 8 26.7 3.1 >sigma 1 53 THR 4 15 19 10 52.6 6.6 >sigma 1 54 PRO 5 2 30 2 6.7 0.5 . 1 55 THR 4 2 27 1 3.7 0.1 . 1 56 TYR 6 1 55 1 1.8 -0.2 . 1 57 LEU 7 32 50 10 20.0 2.2 >sigma 1 58 GLY 3 2 19 1 5.3 0.3 . 1 59 GLU 5 0 23 0 0.0 -0.4 . 1 60 SER 4 0 22 0 0.0 -0.4 . 1 61 ILE 6 10 64 7 10.9 1.0 >sigma 1 62 ALA 3 1 34 1 2.9 -0.0 . 1 63 VAL 5 2 51 2 3.9 0.1 . 1 64 PRO 5 4 42 4 9.5 0.9 . 1 65 HIS 6 4 36 3 8.3 0.7 . 1 66 GLY 3 2 20 2 10.0 0.9 . 1 67 THR 4 1 31 1 3.2 0.0 . 1 68 VAL 5 1 27 1 3.7 0.1 . 1 69 GLU 5 2 13 2 15.4 1.6 >sigma 1 70 ALA 3 0 21 0 0.0 -0.4 . 1 71 LYS 7 0 31 0 0.0 -0.4 . 1 72 ASP 4 0 17 0 0.0 -0.4 . 1 73 ARG 7 0 35 0 0.0 -0.4 . 1 74 VAL 5 1 40 1 2.5 -0.1 . 1 75 LEU 7 0 23 0 0.0 -0.4 . 1 76 LYS 7 0 36 0 0.0 -0.4 . 1 77 THR 4 6 30 3 10.0 0.9 . 1 78 GLY 3 2 20 2 10.0 0.9 . 1 79 VAL 5 0 51 0 0.0 -0.4 . 1 80 VAL 5 0 55 0 0.0 -0.4 . 1 81 PHE 7 0 67 0 0.0 -0.4 . 1 82 CYS 4 0 26 0 0.0 -0.4 . 1 83 GLN 7 0 55 0 0.0 -0.4 . 1 84 TYR 6 0 52 0 0.0 -0.4 . 1 85 PRO 5 0 32 0 0.0 -0.4 . 1 86 GLU 5 0 17 0 0.0 -0.4 . 1 87 GLY 3 0 21 0 0.0 -0.4 . 1 88 VAL 5 0 42 0 0.0 -0.4 . 1 89 ARG 7 2 24 2 8.3 0.7 . 1 90 PHE 7 3 70 3 4.3 0.2 . 1 91 GLY 3 5 27 5 18.5 2.0 >sigma 1 92 GLU 5 2 16 2 12.5 1.2 >sigma 1 93 GLU 5 6 21 5 23.8 2.8 >sigma 1 94 GLU 5 4 10 3 30.0 3.6 >sigma 1 95 ASP 4 7 13 7 53.8 6.7 >sigma 1 96 ASP 4 10 28 8 28.6 3.4 >sigma 1 97 ILE 6 0 31 0 0.0 -0.4 . 1 98 ALA 3 0 40 0 0.0 -0.4 . 1 99 ARG 7 0 53 0 0.0 -0.4 . 1 100 LEU 7 0 67 0 0.0 -0.4 . 1 101 VAL 5 0 50 0 0.0 -0.4 . 1 102 ILE 6 1 59 1 1.7 -0.2 . 1 103 GLY 3 2 24 2 8.3 0.7 . 1 104 ILE 6 2 61 1 1.6 -0.2 . 1 105 ALA 3 5 32 4 12.5 1.2 >sigma 1 106 ALA 3 4 26 3 11.5 1.1 >sigma 1 107 ARG 7 5 26 2 7.7 0.6 . 1 108 ASN 6 0 15 0 0.0 -0.4 . 1 109 ASN 6 1 26 1 3.8 0.1 . 1 110 GLU 5 0 21 0 0.0 -0.4 . 1 111 HIS 6 0 38 0 0.0 -0.4 . 1 112 ILE 6 19 39 4 10.3 0.9 . 1 113 GLN 7 1 29 0 0.0 -0.4 . 1 114 VAL 5 0 54 0 0.0 -0.4 . 1 115 ILE 6 8 67 3 4.5 0.2 . 1 116 THR 4 5 23 1 4.3 0.2 . 1 117 SER 4 0 19 0 0.0 -0.4 . 1 118 LEU 7 0 53 0 0.0 -0.4 . 1 119 THR 4 10 43 7 16.3 1.7 >sigma 1 120 ASN 6 6 16 1 6.3 0.4 . 1 121 ALA 3 0 22 0 0.0 -0.4 . 1 122 LEU 7 10 62 4 6.5 0.4 . 1 123 ASP 4 3 10 2 20.0 2.2 >sigma 1 124 ASP 4 0 16 0 0.0 -0.4 . 1 125 GLU 5 0 15 0 0.0 -0.4 . 1 126 SER 4 0 16 0 0.0 -0.4 . 1 127 VAL 5 0 47 0 0.0 -0.4 . 1 128 ILE 6 1 57 0 0.0 -0.4 . 1 129 GLU 5 0 24 0 0.0 -0.4 . 1 130 ARG 7 0 25 0 0.0 -0.4 . 1 131 LEU 7 0 67 0 0.0 -0.4 . 1 132 ALA 3 0 34 0 0.0 -0.4 . 1 133 HIS 6 0 22 0 0.0 -0.4 . 1 134 THR 4 0 29 0 0.0 -0.4 . 1 135 THR 4 0 8 0 0.0 -0.4 . 1 136 SER 4 0 14 0 0.0 -0.4 . 1 137 VAL 5 0 34 0 0.0 -0.4 . 1 138 ASP 4 0 16 0 0.0 -0.4 . 1 139 GLU 5 0 31 0 0.0 -0.4 . 1 140 VAL 5 0 56 0 0.0 -0.4 . 1 141 LEU 7 0 45 0 0.0 -0.4 . 1 142 GLU 5 0 18 0 0.0 -0.4 . 1 143 LEU 7 0 46 0 0.0 -0.4 . 1 144 LEU 7 0 54 0 0.0 -0.4 . 1 145 ALA 3 0 18 0 0.0 -0.4 . 1 146 GLY 3 0 10 0 0.0 -0.4 . 1 147 ARG 7 0 46 0 0.0 -0.4 . 2 1 MET 6 0 27 0 0.0 -0.4 . 2 2 PHE 7 0 44 0 0.0 -0.4 . 2 3 GLN 7 0 36 0 0.0 -0.4 . 2 4 GLN 7 0 30 0 0.0 -0.4 . 2 5 GLU 5 0 16 0 0.0 -0.4 . 2 6 VAL 5 0 41 0 0.0 -0.4 . 2 7 THR 4 0 22 0 0.0 -0.4 . 2 8 ILE 6 0 64 0 0.0 -0.4 . 2 9 THR 4 0 15 0 0.0 -0.4 . 2 10 ALA 3 0 19 0 0.0 -0.4 . 2 11 PRO 5 0 15 0 0.0 -0.4 . 2 12 ASN 6 4 22 1 4.5 0.2 . 2 13 GLY 3 1 24 0 0.0 -0.4 . 2 14 LEU 7 2 60 0 0.0 -0.4 . 2 15 HIS 6 2 29 1 3.4 0.0 . 2 16 THR 4 9 25 3 12.0 1.2 >sigma 2 17 ARG 7 11 38 8 21.1 2.4 >sigma 2 18 PRO 5 0 40 0 0.0 -0.4 . 2 19 ALA 3 2 29 1 3.4 0.0 . 2 20 ALA 3 4 22 3 13.6 1.4 >sigma 2 21 GLN 7 2 29 1 3.4 0.0 . 2 22 PHE 7 1 73 1 1.4 -0.2 . 2 23 VAL 5 1 50 1 2.0 -0.1 . 2 24 LYS 7 3 24 2 8.3 0.7 . 2 25 GLU 5 1 27 1 3.7 0.1 . 2 26 ALA 3 1 36 0 0.0 -0.4 . 2 27 LYS 7 1 34 0 0.0 -0.4 . 2 28 GLY 3 0 9 0 0.0 -0.4 . 2 29 PHE 7 0 55 0 0.0 -0.4 . 2 30 THR 4 0 9 0 0.0 -0.4 . 2 31 SER 4 0 27 0 0.0 -0.4 . 2 32 GLU 5 0 16 0 0.0 -0.4 . 2 33 ILE 6 0 57 0 0.0 -0.4 . 2 34 THR 4 0 23 0 0.0 -0.4 . 2 35 VAL 5 0 49 0 0.0 -0.4 . 2 36 THR 4 1 25 0 0.0 -0.4 . 2 37 SER 4 0 29 0 0.0 -0.4 . 2 38 ASN 6 0 7 0 0.0 -0.4 . 2 39 GLY 3 0 9 0 0.0 -0.4 . 2 40 LYS 7 0 23 0 0.0 -0.4 . 2 41 SER 4 0 17 0 0.0 -0.4 . 2 42 ALA 3 1 32 1 3.1 0.0 . 2 43 SER 4 0 14 0 0.0 -0.4 . 2 44 ALA 3 0 33 0 0.0 -0.4 . 2 45 LYS 7 1 49 0 0.0 -0.4 . 2 46 SER 4 0 22 0 0.0 -0.4 . 2 47 LEU 7 17 45 5 11.1 1.1 >sigma 2 48 PHE 7 42 60 20 33.3 4.0 >sigma 2 49 LYS 7 2 34 1 2.9 -0.0 . 2 50 LEU 7 2 59 1 1.7 -0.2 . 2 51 GLN 7 10 45 5 11.1 1.1 >sigma 2 52 THR 4 10 23 3 13.0 1.3 >sigma 2 53 LEU 7 4 51 1 2.0 -0.2 . 2 54 GLY 3 2 13 0 0.0 -0.4 . 2 55 LEU 7 4 55 1 1.8 -0.2 . 2 56 THR 4 6 17 3 17.6 1.9 >sigma 2 57 GLN 7 2 32 1 3.1 0.0 . 2 58 GLY 3 0 14 0 0.0 -0.4 . 2 59 THR 4 0 31 0 0.0 -0.4 . 2 60 VAL 5 0 21 0 0.0 -0.4 . 2 61 VAL 5 0 47 0 0.0 -0.4 . 2 62 THR 4 0 27 0 0.0 -0.4 . 2 63 ILE 6 0 62 0 0.0 -0.4 . 2 64 SER 4 0 29 0 0.0 -0.4 . 2 65 ALA 3 0 36 0 0.0 -0.4 . 2 66 GLU 5 0 26 0 0.0 -0.4 . 2 67 GLY 3 0 14 0 0.0 -0.4 . 2 68 GLU 5 0 8 0 0.0 -0.4 . 2 69 ASP 4 0 17 0 0.0 -0.4 . 2 70 GLU 5 0 35 0 0.0 -0.4 . 2 71 GLN 7 0 26 0 0.0 -0.4 . 2 72 LYS 7 0 37 0 0.0 -0.4 . 2 73 ALA 3 0 32 0 0.0 -0.4 . 2 74 VAL 5 0 58 0 0.0 -0.4 . 2 75 GLU 5 0 27 0 0.0 -0.4 . 2 76 HIS 6 0 33 0 0.0 -0.4 . 2 77 LEU 7 0 65 0 0.0 -0.4 . 2 78 VAL 5 0 41 0 0.0 -0.4 . 2 79 LYS 7 0 21 0 0.0 -0.4 . 2 80 LEU 7 1 50 1 2.0 -0.1 . 2 81 MET 6 0 59 0 0.0 -0.4 . 2 82 ALA 3 0 19 0 0.0 -0.4 . 2 83 GLU 5 0 18 0 0.0 -0.4 . 2 84 LEU 7 0 49 0 0.0 -0.4 . 2 85 GLU 5 0 10 0 0.0 -0.4 . stop_ save_
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