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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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610078 |
5kvp ![]() ![]() |
30139 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5kvp save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 161 _NOE_completeness_stats.Total_atom_count 2320 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 805 _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 36.8 _NOE_completeness_stats.Constraint_unexpanded_count 2431 _NOE_completeness_stats.Constraint_count 2450 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2098 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 98 _NOE_completeness_stats.Constraint_intraresidue_count 717 _NOE_completeness_stats.Constraint_surplus_count 10 _NOE_completeness_stats.Constraint_observed_count 1625 _NOE_completeness_stats.Constraint_expected_count 2091 _NOE_completeness_stats.Constraint_matched_count 770 _NOE_completeness_stats.Constraint_unmatched_count 855 _NOE_completeness_stats.Constraint_exp_nonobs_count 1321 _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 785 667 396 59.4 1.0 >sigma medium-range 288 388 112 28.9 -0.4 . long-range 552 1036 262 25.3 -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 59 28 0 20 4 0 3 0 0 1 . 0 47.5 47.5 shell 2.00 2.50 301 164 0 111 39 0 12 1 0 1 . 0 54.5 53.3 shell 2.50 3.00 344 144 0 48 56 1 32 0 1 6 . 0 41.9 47.7 shell 3.00 3.50 569 219 0 0 106 10 68 3 4 28 . 0 38.5 43.6 shell 3.50 4.00 818 215 0 0 9 8 128 8 14 47 . 1 26.3 36.8 shell 4.00 4.50 1420 361 0 0 0 0 159 42 26 132 . 2 25.4 32.2 shell 4.50 5.00 1768 272 0 0 0 0 5 33 29 194 . 11 15.4 26.6 shell 5.00 5.50 1948 139 0 0 0 0 0 1 2 125 . 11 7.1 21.3 shell 5.50 6.00 2257 78 0 0 0 0 0 0 0 57 . 21 3.5 17.1 shell 6.00 6.50 2536 5 0 0 0 0 0 0 0 1 . 4 0.2 13.5 shell 6.50 7.00 2814 0 0 0 0 0 0 0 0 0 . 0 0.0 11.0 shell 7.00 7.50 3113 0 0 0 0 0 0 0 0 0 . 0 0.0 9.1 shell 7.50 8.00 3316 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6 shell 8.00 8.50 3575 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5 shell 8.50 9.00 3903 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 sums . . 28741 1625 0 179 214 19 407 88 76 592 . 50 . . 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 3 0 0.0 -2.0 >sigma 1 2 ARG 7 0 8 0 0.0 -2.0 >sigma 1 3 GLY 3 0 8 0 0.0 -2.0 >sigma 1 4 SER 4 0 7 0 0.0 -2.0 >sigma 1 5 HIS 6 0 8 0 0.0 -2.0 >sigma 1 6 HIS 6 0 8 0 0.0 -2.0 >sigma 1 7 HIS 6 0 7 0 0.0 -2.0 >sigma 1 8 HIS 6 0 7 0 0.0 -2.0 >sigma 1 9 HIS 6 0 8 0 0.0 -2.0 >sigma 1 10 HIS 6 0 7 0 0.0 -2.0 >sigma 1 11 GLY 3 0 6 0 0.0 -2.0 >sigma 1 12 SER 4 5 8 4 50.0 0.7 . 1 13 ALA 3 8 14 7 50.0 0.7 . 1 14 THR 4 9 11 6 54.5 0.9 . 1 15 TYR 6 12 15 6 40.0 0.1 . 1 16 THR 4 16 18 8 44.4 0.4 . 1 17 ARG 7 26 37 11 29.7 -0.4 . 1 18 PRO 5 7 27 3 11.1 -1.4 >sigma 1 19 LEU 7 29 43 17 39.5 0.1 . 1 20 ASP 4 23 20 15 75.0 2.0 >sigma 1 21 THR 4 34 28 20 71.4 1.8 >sigma 1 22 GLY 3 23 25 11 44.0 0.4 . 1 23 ASN 6 32 27 9 33.3 -0.2 . 1 24 ILE 6 27 50 12 24.0 -0.7 . 1 25 THR 4 20 13 7 53.8 0.9 . 1 26 THR 4 14 12 7 58.3 1.1 >sigma 1 27 GLY 3 9 9 4 44.4 0.4 . 1 28 PHE 7 26 57 9 15.8 -1.1 >sigma 1 29 ASN 6 14 18 6 33.3 -0.2 . 1 30 GLY 3 14 9 6 66.7 1.6 >sigma 1 31 TYR 6 13 26 7 26.9 -0.6 . 1 32 PRO 5 7 8 3 37.5 0.0 . 1 33 GLY 3 7 7 3 42.9 0.3 . 1 34 HIS 6 17 29 9 31.0 -0.3 . 1 35 VAL 5 15 30 7 23.3 -0.7 . 1 36 GLY 3 14 22 7 31.8 -0.3 . 1 37 VAL 5 37 46 18 39.1 0.1 . 1 38 ASP 4 28 22 11 50.0 0.7 . 1 39 TYR 6 35 65 19 29.2 -0.4 . 1 40 ALA 3 10 10 5 50.0 0.7 . 1 41 VAL 5 12 29 4 13.8 -1.2 >sigma 1 42 PRO 5 9 16 4 25.0 -0.7 . 1 43 VAL 5 22 40 12 30.0 -0.4 . 1 44 GLY 3 22 17 10 58.8 1.1 >sigma 1 45 THR 4 24 17 10 58.8 1.1 >sigma 1 46 PRO 5 24 27 14 51.9 0.8 . 1 47 VAL 5 28 37 13 35.1 -0.1 . 1 48 ARG 7 34 32 15 46.9 0.5 . 1 49 ALA 3 46 39 27 69.2 1.7 >sigma 1 50 VAL 5 20 31 10 32.3 -0.3 . 1 51 ALA 3 28 28 11 39.3 0.1 . 1 52 ASN 6 25 37 14 37.8 0.0 . 1 53 GLY 3 23 17 13 76.5 2.1 >sigma 1 54 THR 4 27 29 9 31.0 -0.3 . 1 55 VAL 5 55 71 26 36.6 -0.0 . 1 56 LYS 7 29 47 14 29.8 -0.4 . 1 57 PHE 7 34 42 19 45.2 0.4 . 1 58 ALA 3 21 32 7 21.9 -0.8 . 1 59 GLY 3 21 25 10 40.0 0.1 . 1 60 ASN 6 28 29 10 34.5 -0.2 . 1 61 GLY 3 19 23 8 34.8 -0.1 . 1 62 ALA 3 14 17 8 47.1 0.5 . 1 63 ASN 6 18 11 9 81.8 2.4 >sigma 1 64 HIS 6 16 21 7 33.3 -0.2 . 1 65 PRO 5 24 29 9 31.0 -0.3 . 1 66 TRP 10 16 14 7 50.0 0.7 . 1 67 MET 6 13 21 8 38.1 0.0 . 1 68 LEU 7 21 29 10 34.5 -0.2 . 1 69 TRP 10 16 47 6 12.8 -1.3 >sigma 1 70 MET 6 0 12 0 0.0 -2.0 >sigma 1 71 ALA 3 2 16 2 12.5 -1.3 >sigma 1 72 GLY 3 2 14 2 14.3 -1.2 >sigma 1 73 ASN 6 20 38 11 28.9 -0.4 . 1 74 ALA 3 18 24 11 45.8 0.5 . 1 75 VAL 5 29 63 19 30.2 -0.4 . 1 76 LEU 7 35 45 21 46.7 0.5 . 1 77 ILE 6 54 65 25 38.5 0.1 . 1 78 GLN 7 36 41 20 48.8 0.6 . 1 79 HIS 6 23 36 10 27.8 -0.5 . 1 80 ALA 3 15 16 6 37.5 0.0 . 1 81 ASP 4 12 20 7 35.0 -0.1 . 1 82 GLY 3 17 20 11 55.0 0.9 . 1 83 MET 6 22 43 13 30.2 -0.4 . 1 84 HIS 6 35 27 14 51.9 0.8 . 1 85 THR 4 33 29 14 48.3 0.6 . 1 86 GLY 3 25 21 10 47.6 0.5 . 1 87 TYR 6 46 54 24 44.4 0.4 . 1 88 ALA 3 18 25 8 32.0 -0.3 . 1 89 HIS 6 10 19 5 26.3 -0.6 . 1 90 LEU 7 37 68 15 22.1 -0.8 . 1 91 SER 4 22 32 10 31.3 -0.3 . 1 92 LYS 7 29 36 14 38.9 0.1 . 1 93 ILE 6 36 67 18 26.9 -0.6 . 1 94 SER 4 29 20 12 60.0 1.2 >sigma 1 95 VAL 5 30 52 12 23.1 -0.8 . 1 96 SER 4 18 19 6 31.6 -0.3 . 1 97 THR 4 25 22 13 59.1 1.2 >sigma 1 98 ASP 4 14 14 9 64.3 1.4 >sigma 1 99 SER 4 22 20 11 55.0 0.9 . 1 100 THR 4 14 14 7 50.0 0.7 . 1 101 VAL 5 25 55 15 27.3 -0.5 . 1 102 LYS 7 20 26 9 34.6 -0.1 . 1 103 GLN 7 43 39 20 51.3 0.7 . 1 104 GLY 3 20 22 10 45.5 0.4 . 1 105 GLN 7 37 33 16 48.5 0.6 . 1 106 ILE 6 39 35 20 57.1 1.1 >sigma 1 107 ILE 6 49 57 26 45.6 0.4 . 1 108 GLY 3 22 26 9 34.6 -0.1 . 1 109 TYR 6 34 43 19 44.2 0.4 . 1 110 THR 4 26 34 12 35.3 -0.1 . 1 111 GLY 3 21 31 8 25.8 -0.6 . 1 112 ALA 3 15 26 8 30.8 -0.3 . 1 113 THR 4 12 23 8 34.8 -0.1 . 1 114 GLY 3 2 10 0 0.0 -2.0 >sigma 1 115 GLN 7 1 5 0 0.0 -2.0 >sigma 1 116 VAL 5 1 13 1 7.7 -1.6 >sigma 1 117 THR 4 1 8 1 12.5 -1.3 >sigma 1 118 GLY 3 1 9 1 11.1 -1.4 >sigma 1 119 PRO 5 13 34 10 29.4 -0.4 . 1 120 HIS 6 23 27 8 29.6 -0.4 . 1 121 LEU 7 40 59 19 32.2 -0.3 . 1 122 HIS 6 27 34 12 35.3 -0.1 . 1 123 PHE 7 34 52 15 28.8 -0.4 . 1 124 GLU 5 19 26 9 34.6 -0.1 . 1 125 MET 6 30 34 11 32.4 -0.3 . 1 126 LEU 7 38 59 17 28.8 -0.5 . 1 127 PRO 5 32 37 14 37.8 0.0 . 1 128 ALA 3 21 17 8 47.1 0.5 . 1 129 ASN 6 24 12 11 91.7 2.9 >sigma 1 130 PRO 5 37 42 16 38.1 0.0 . 1 131 ASN 6 30 20 9 45.0 0.4 . 1 132 TRP 10 36 31 16 51.6 0.8 . 1 133 GLN 7 27 18 13 72.2 1.8 >sigma 1 134 ASN 6 15 8 5 62.5 1.3 >sigma 1 135 GLY 3 13 8 5 62.5 1.3 >sigma 1 136 PHE 7 29 30 13 43.3 0.3 . 1 137 SER 4 28 21 11 52.4 0.8 . 1 138 GLY 3 28 30 12 40.0 0.1 . 1 139 ARG 7 19 58 9 15.5 -1.2 >sigma 1 140 ILE 6 24 24 8 33.3 -0.2 . 1 141 ASP 4 11 17 3 17.6 -1.0 >sigma 1 142 PRO 5 22 45 14 31.1 -0.3 . 1 143 THR 4 26 26 13 50.0 0.7 . 1 144 GLY 3 14 11 6 54.5 0.9 . 1 145 TYR 6 32 35 14 40.0 0.1 . 1 146 ILE 6 42 45 16 35.6 -0.1 . 1 147 ALA 3 30 19 14 73.7 1.9 >sigma 1 148 ASN 6 23 17 11 64.7 1.5 >sigma 1 149 ALA 3 21 17 9 52.9 0.8 . 1 150 PRO 5 10 15 5 33.3 -0.2 . 1 151 VAL 5 25 15 9 60.0 1.2 >sigma 1 152 PHE 7 23 35 10 28.6 -0.5 . 1 153 ASN 6 17 12 6 50.0 0.7 . 1 154 GLY 3 14 12 8 66.7 1.6 >sigma 1 155 THR 4 7 11 4 36.4 -0.1 . 1 156 THR 4 6 8 4 50.0 0.7 . 1 157 PRO 5 10 13 8 61.5 1.3 >sigma 1 158 THR 4 7 16 7 43.8 0.3 . 1 159 GLU 5 6 8 4 50.0 0.7 . stop_ save_
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