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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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394231 |
1r4k ![]() ![]() |
6000 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1r4k save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 1 _NOE_completeness_stats.Residue_count 169 _NOE_completeness_stats.Total_atom_count 2794 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 981 _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 38.3 _NOE_completeness_stats.Constraint_unexpanded_count 2880 _NOE_completeness_stats.Constraint_count 3095 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2662 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 1250 _NOE_completeness_stats.Constraint_surplus_count 122 _NOE_completeness_stats.Constraint_observed_count 1723 _NOE_completeness_stats.Constraint_expected_count 2565 _NOE_completeness_stats.Constraint_matched_count 982 _NOE_completeness_stats.Constraint_unmatched_count 741 _NOE_completeness_stats.Constraint_exp_nonobs_count 1583 _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 564 843 377 44.7 1.0 >sigma medium-range 385 552 187 33.9 -0.6 . long-range 774 1170 418 35.7 -0.4 . 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 2.00 109 58 1 2 18 18 8 4 1 6 . 0 53.2 53.2 shell 2.00 2.50 310 177 0 10 38 29 47 15 7 31 . 0 57.1 56.1 shell 2.50 3.00 449 198 0 5 25 28 44 27 10 59 . 0 44.1 49.9 shell 3.00 3.50 610 222 0 0 22 25 58 25 12 80 . 0 36.4 44.3 shell 3.50 4.00 1087 327 0 0 4 27 59 42 16 179 . 0 30.1 38.3 shell 4.00 4.50 1580 286 0 0 1 2 36 44 30 173 . 0 18.1 30.6 shell 4.50 5.00 2086 185 0 0 0 1 4 16 18 146 . 0 8.9 23.3 shell 5.00 5.50 2501 140 0 0 0 1 4 2 10 123 . 0 5.6 18.2 shell 5.50 6.00 2811 68 0 0 0 0 3 1 5 59 . 0 2.4 14.4 shell 6.00 6.50 3235 28 0 0 0 0 1 1 0 26 . 0 0.9 11.4 shell 6.50 7.00 3629 17 0 0 0 0 1 1 1 14 . 0 0.5 9.3 shell 7.00 7.50 3823 10 0 0 0 0 0 1 0 9 . 0 0.3 7.7 shell 7.50 8.00 4163 3 0 0 0 0 0 0 0 3 . 0 0.1 6.5 shell 8.00 8.50 4471 2 0 0 0 0 0 0 0 2 . 0 0.0 5.6 shell 8.50 9.00 4656 2 0 0 0 0 0 0 0 2 . 0 0.0 4.9 sums . . 35520 1723 1 17 108 131 265 179 110 912 . 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 2 THR 4 2 13 1 7.7 -1.5 >sigma 1 3 ALA 3 16 21 8 38.1 0.1 . 1 4 PHE 7 17 28 8 28.6 -0.4 . 1 5 TYR 6 10 22 7 31.8 -0.2 . 1 6 LYS 7 10 53 5 9.4 -1.4 >sigma 1 7 ALA 3 11 25 3 12.0 -1.3 >sigma 1 8 GLN 7 8 28 3 10.7 -1.3 >sigma 1 9 PRO 5 16 31 7 22.6 -0.7 . 1 10 VAL 5 57 50 27 54.0 0.9 . 1 11 ILE 6 51 53 36 67.9 1.6 >sigma 1 12 ASP 4 17 24 12 50.0 0.7 . 1 13 PHE 7 41 49 23 46.9 0.5 . 1 14 MET 6 39 65 26 40.0 0.2 . 1 15 CYS 4 32 30 18 60.0 1.2 >sigma 1 16 GLU 5 26 19 15 78.9 2.2 >sigma 1 17 VAL 5 49 52 30 57.7 1.1 >sigma 1 18 LEU 7 51 66 29 43.9 0.4 . 1 19 ASP 4 14 12 8 66.7 1.5 >sigma 1 20 ILE 6 43 46 24 52.2 0.8 . 1 21 ARG 7 10 13 6 46.2 0.5 . 1 22 ASP 4 15 24 12 50.0 0.7 . 1 23 ILE 6 41 52 31 59.6 1.2 >sigma 1 24 ASN 6 16 22 11 50.0 0.7 . 1 25 GLU 5 15 25 11 44.0 0.4 . 1 26 GLN 7 24 39 16 41.0 0.2 . 1 27 ARG 7 5 14 2 14.3 -1.1 >sigma 1 28 LYS 7 15 21 11 52.4 0.8 . 1 29 PRO 5 18 22 10 45.5 0.5 . 1 30 LEU 7 48 73 21 28.8 -0.4 . 1 31 THR 4 17 18 9 50.0 0.7 . 1 32 ASP 4 15 15 9 60.0 1.2 >sigma 1 33 SER 4 18 16 10 62.5 1.3 >sigma 1 34 GLN 7 32 54 20 37.0 0.0 . 1 35 ARG 7 31 71 18 25.4 -0.6 . 1 36 VAL 5 39 32 25 78.1 2.1 >sigma 1 37 LYS 7 38 47 20 42.6 0.3 . 1 38 PHE 7 46 70 23 32.9 -0.2 . 1 39 THR 4 55 38 28 73.7 1.9 >sigma 1 40 LYS 7 32 30 18 60.0 1.2 >sigma 1 41 GLU 5 32 33 12 36.4 -0.0 . 1 42 ILE 6 67 72 39 54.2 0.9 . 1 43 LYS 7 32 41 16 39.0 0.1 . 1 44 GLY 3 12 16 8 50.0 0.7 . 1 45 LEU 7 38 46 21 45.7 0.5 . 1 46 LYS 7 27 56 12 21.4 -0.8 . 1 47 ILE 6 67 74 35 47.3 0.5 . 1 48 GLU 5 22 38 18 47.4 0.6 . 1 49 ILE 6 49 61 30 49.2 0.6 . 1 50 THR 4 20 35 12 34.3 -0.1 . 1 51 HIS 6 26 40 17 42.5 0.3 . 1 52 CYS 4 7 19 4 21.1 -0.8 . 1 53 GLY 3 1 12 1 8.3 -1.5 >sigma 1 54 GLN 7 2 15 1 6.7 -1.5 >sigma 1 55 MET 6 8 14 4 28.6 -0.4 . 1 56 ARG 7 10 33 9 27.3 -0.5 . 1 57 ARG 7 15 36 13 36.1 -0.0 . 1 58 LYS 7 23 58 13 22.4 -0.7 . 1 59 TYR 6 38 57 25 43.9 0.4 . 1 60 ARG 7 22 42 13 31.0 -0.3 . 1 61 VAL 5 51 73 35 47.9 0.6 . 1 62 CYS 4 13 25 10 40.0 0.2 . 1 63 ASN 6 18 39 14 35.9 -0.0 . 1 64 VAL 5 51 53 21 39.6 0.2 . 1 65 THR 4 28 31 13 41.9 0.3 . 1 66 ARG 7 11 28 6 21.4 -0.8 . 1 67 ARG 7 20 31 11 35.5 -0.1 . 1 68 PRO 5 27 37 16 43.2 0.3 . 1 69 ALA 3 40 33 25 75.8 2.0 >sigma 1 70 GLN 7 26 44 16 36.4 -0.0 . 1 71 MET 6 27 36 15 41.7 0.3 . 1 72 GLN 7 20 48 9 18.8 -0.9 . 1 73 SER 4 25 14 12 85.7 2.5 >sigma 1 74 PHE 7 31 59 17 28.8 -0.4 . 1 75 PRO 5 16 25 9 36.0 -0.0 . 1 76 LEU 7 41 42 25 59.5 1.2 >sigma 1 77 GLN 7 24 19 14 73.7 1.9 >sigma 1 78 LEU 7 33 51 18 35.3 -0.1 . 1 79 GLU 5 12 8 7 87.5 2.6 >sigma 1 80 ASN 6 14 24 9 37.5 0.0 . 1 81 GLY 3 10 11 7 63.6 1.4 >sigma 1 82 GLN 7 15 21 5 23.8 -0.7 . 1 83 THR 4 36 23 20 87.0 2.6 >sigma 1 84 VAL 5 36 38 17 44.7 0.4 . 1 85 GLU 5 18 15 8 53.3 0.9 . 1 86 CYS 4 27 26 17 65.4 1.5 >sigma 1 87 THR 4 37 27 13 48.1 0.6 . 1 88 VAL 5 48 60 24 40.0 0.2 . 1 89 ALA 3 39 40 19 47.5 0.6 . 1 90 LYS 7 23 31 10 32.3 -0.2 . 1 91 TYR 6 31 38 17 44.7 0.4 . 1 92 PHE 7 34 55 19 34.5 -0.1 . 1 93 LEU 7 49 40 25 62.5 1.3 >sigma 1 94 ASP 4 15 16 8 50.0 0.7 . 1 95 LYS 7 20 23 11 47.8 0.6 . 1 96 TYR 6 30 39 17 43.6 0.4 . 1 97 ARG 7 18 12 8 66.7 1.5 >sigma 1 98 MET 6 38 39 23 59.0 1.2 >sigma 1 99 LYS 7 22 27 13 48.1 0.6 . 1 100 LEU 7 51 58 36 62.1 1.3 >sigma 1 101 ARG 7 13 20 8 40.0 0.2 . 1 102 TYR 6 40 47 23 48.9 0.6 . 1 103 PRO 5 29 37 16 43.2 0.3 . 1 104 HIS 6 23 28 9 32.1 -0.2 . 1 105 LEU 7 26 62 12 19.4 -0.9 . 1 106 PRO 5 29 49 17 34.7 -0.1 . 1 107 CYS 4 23 21 11 52.4 0.8 . 1 108 LEU 7 51 58 18 31.0 -0.3 . 1 109 GLN 7 20 47 12 25.5 -0.6 . 1 110 VAL 5 37 56 22 39.3 0.1 . 1 111 GLY 3 12 15 6 40.0 0.2 . 1 112 GLN 7 9 33 6 18.2 -0.9 . 1 113 GLU 5 0 17 0 0.0 -1.9 >sigma 1 114 HIS 6 0 10 0 0.0 -1.9 >sigma 1 115 LYS 7 12 39 8 20.5 -0.8 . 1 116 HIS 6 7 19 5 26.3 -0.5 . 1 117 THR 4 13 20 7 35.0 -0.1 . 1 118 TYR 6 20 50 11 22.0 -0.8 . 1 119 LEU 7 39 61 22 36.1 -0.0 . 1 120 PRO 5 29 42 21 50.0 0.7 . 1 121 LEU 7 28 58 12 20.7 -0.8 . 1 122 GLU 5 15 25 8 32.0 -0.2 . 1 123 VAL 5 33 56 24 42.9 0.3 . 1 124 CYS 4 35 30 15 50.0 0.7 . 1 125 ASN 6 18 33 13 39.4 0.1 . 1 126 ILE 6 38 51 17 33.3 -0.2 . 1 127 VAL 5 33 61 15 24.6 -0.6 . 1 128 ALA 3 11 21 7 33.3 -0.2 . 1 129 GLY 3 5 26 3 11.5 -1.3 >sigma 1 130 GLN 7 5 19 3 15.8 -1.1 >sigma 1 131 ARG 7 17 59 9 15.3 -1.1 >sigma 1 132 CYS 4 13 16 10 62.5 1.3 >sigma 1 133 ILE 6 12 35 7 20.0 -0.9 . 1 134 LYS 7 2 13 2 15.4 -1.1 >sigma 1 135 LYS 7 0 17 0 0.0 -1.9 >sigma 1 136 LEU 7 0 17 0 0.0 -1.9 >sigma 1 137 THR 4 2 14 1 7.1 -1.5 >sigma 1 138 ASP 4 2 8 1 12.5 -1.2 >sigma 1 139 MET 6 1 6 1 16.7 -1.0 >sigma 1 140 GLN 7 2 7 2 28.6 -0.4 . 1 141 THR 4 2 10 2 20.0 -0.9 . 1 142 SER 4 3 8 3 37.5 0.0 . 1 143 THR 4 3 7 3 42.9 0.3 . 1 144 MET 6 2 12 2 16.7 -1.0 >sigma 1 145 ILE 6 1 11 1 9.1 -1.4 >sigma 1 146 LYS 7 0 15 0 0.0 -1.9 >sigma 1 147 ALA 3 0 10 0 0.0 -1.9 >sigma 1 148 THR 4 1 11 1 9.1 -1.4 >sigma 1 149 ALA 3 1 8 1 12.5 -1.2 >sigma 1 150 ARG 7 1 19 1 5.3 -1.6 >sigma 1 151 SER 4 3 14 3 21.4 -0.8 . 1 152 ALA 3 4 7 4 57.1 1.1 >sigma 1 153 PRO 5 4 6 4 66.7 1.5 >sigma 1 154 ASP 4 3 7 3 42.9 0.3 . 1 155 ARG 7 2 9 2 22.2 -0.7 . 1 156 GLU 5 2 10 2 20.0 -0.9 . 1 157 ARG 7 2 12 2 16.7 -1.0 >sigma 1 158 GLU 5 2 5 2 40.0 0.2 . 1 159 ILE 6 2 15 2 13.3 -1.2 >sigma 1 160 ASN 6 2 5 2 40.0 0.2 . 1 161 ASN 6 2 10 2 20.0 -0.9 . 1 162 LEU 7 2 17 2 11.8 -1.3 >sigma 1 163 VAL 5 4 10 3 30.0 -0.3 . 1 164 LYS 7 3 13 2 15.4 -1.1 >sigma 1 165 ARG 7 0 7 0 0.0 -1.9 >sigma 1 166 ALA 3 2 6 2 33.3 -0.2 . 1 167 ASP 4 3 7 3 42.9 0.3 . 1 168 PHE 7 2 10 2 20.0 -0.9 . 1 169 ASN 6 1 6 1 16.7 -1.0 >sigma stop_ save_
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