NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | position | program | type | subtype | subsubtype |
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1120 |
1a6x   |
cing | recoord | 1-original | 2 | DYANA/DIANA | distance | NOE | simple |
#strong 0-2.7 #medium 0-3.3 #weak 0-5.0 #-CH2- +0.8 #-CH3 +0.5 #QCH3 +1.5 #sequential hn(i)-hn(i+1) 77 GLU HN 78 ILE HN 5.00 1.00E+00 80 GLY HN 81 HIS HN 5.00 1.00E+00 82 ILE HN 83 VAL HN 5.00 1.00E+00 # 87 MET HN 88 VAL HN 5.00 1.00E+00#v.w 89 GLY HN 90 THR HN 5.00 1.00E+00 93 ARG HN 94 THR HN 3.30 1.00E+00 98 ASP HN 99 ALA HN 3.30 1.00E+00 #weaker in 2d # 99 ALA HN 100 LYS HN 5.00 1.00E+00 #100 LYS HN 101 ALA HN 5.00 1.00E+00 #101 ALA HN 102 PHE HN 5.00 1.00E+00 102 PHE HN 103 ILE HN 3.30 1.00E+00 #104 GLU HN 105 VAL HN 5.00 1.00E+00 106 GLY HN 107 GLN HN 2.70 1.00E+00 107 GLN HN 108 LYS HN 5.00 1.00E+00 108 LYS HN 109 VAL HN 5.00 1.00E+00 #110 ASN HN 111 VAL HN 5.00 1.00E+00 # check 112 GLY HN 113 ASP HN 2.70 1.00E+00 #113 ASP HN 114 THR HN 5.00 1.00E+00 #114 THR HN 115 LEU HN 5.00 1.00E+00 # v.weak 115 LEU HN 116 CYS HN 2.70 1.00E+00 #116 CYS HN 117 ILE HN 5.00 1.00E+00 118 VAL HN 119 GLU HN 5.00 1.00E+00 #119 GLU HN 120 ALA HN 5.00 1.00E+00 120 ALA HN 125 ASN QD2 4.10 1.00E+00 # m+ 121 MET HN 122 LYS HN 5.00 1.00E+00 122 LYS HN 123 MET HN 3.30 1.00E+00 #123 MET HN 124 MET HN 5.00 1.00E+00 124 MET HN 125 ASN HN 5.00 1.00E+00 #125 ASN HN 126 GLN HN 5.00 1.00E+00 # v.weak 126 GLN HN 127 ILE HN 5.00 1.00E+00 127 ILE HN 128 GLU HN 5.00 1.00E+00 130 ASP HN 131 LYS HN 2.70 1.00E+00 #131 LYS HN 132 SER HN 5.00 1.00E+00 133 GLY HN 134 THR HN 5.00 1.00E+00 #135 VAL HN 136 LYS HN 5.00 1.00E+00 # v.weak 136 LYS HN 137 ALA HN 2.70 1.00E+00 #138 ILE HN 139 LEU HN 5.00 1.00E+00 #137 ALA HN 138 ILE HN 5.00 1.00E+00 139 LEU HN 140 VAL HN 2.70 1.00E+00 #140 VAL HN 141 GLU HN 5.00 1.00E+00 #141 GLU HN 142 SER HN 5.00 1.00E+00 #142 SER HN 143 GLY HN 5.00 1.00E+00 143 GLY HN 144 GLN HN 2.70 1.00E+00 146 VAL HN 147 GLU HN 5.00 1.00E+00 147 GLU HN 148 PHE HN 5.00 1.00E+00 149 ASP HN 150 GLU HN 2.70 1.00E+00 152 LEU HN 153 VAL HN 2.70 1.00E+00 153 VAL HN 154 VAL HN 5.00 1.00E+00 154 VAL HN 155 ILE HN 5.00 1.00E+00 155 ILE HN 156 GLU HN 5.00 1.00E+00 #long range hn-hn 81 HIS HN 155 ILE HN 3.30 1.00E+00 83 VAL HN 153 VAL HN 3.30 1.00E+00 # 83 VAL HN 155 ILE HN 6.00 1.00E+00#v.w 85 SER HN 152 LEU HN 5.00 1.00E+00 85 SER HN 150 GLU HN 5.00 1.00E+00#w+ # 87 MET HN 149 ASP HN 6.00 1.00E+00#v.w 89 GLY HN 146 VAL HN 3.30 1.00E+00 90 THR HN 119 GLU HN 3.30 1.00E+00 # m+ 91 PHE HN 144 GLN HN 5.00 1.00E+00 91 PHE HN 146 VAL HN 5.00 1.00E+00 # 91 PHE HN 143 GLY HN 6.00 1.00E+00 # v.weak 92 TYR HN 119 GLU HN 5.00 1.00E+00 #v.w 92 TYR HN 117 ILE HN 3.30 1.00E+00 # 93 ARG HN 143 GLY HN 6.00 1.00E+00 # v. weak # 99 ALA HN 96 SER HN 5.00 1.00E+00 # v.w.,96hn not seen #100 LYS HN 96 SER HN 5.00 1.00E+00 # v.w., 96hn not seen 104 GLU HN 107 GLN HN 5.00 1.00E+00 # v. weak 106 GLY HN 135 VAL HN 5.00 1.00E+00 107 GLN HN 135 VAL HN 5.00 1.00E+00 #109 VAL HN 135 VAL HN 6.00 1.00E+00#v.w 109 VAL HN 133 GLY HN 3.30 1.00E+00 113 ASP HN 129 ALA HN 5.00 1.00E+00 115 LEU HN 129 ALA HN 5.00 1.00E+00 #weaker than 113hn-129hn 115 LEU HN 127 ILE HN 5.00 1.00E+00 # v.weak 116 CYS HN 127 ILE HN 3.30 1.00E+00 # overlap of 117 and 127.hn 118 VAL HN 127 ILE HN 5.00 1.00E+00 # w+ 118 VAL HN 125 ASN HN 3.30 1.00E+00 #118 VAL HN 125 ASN QD2 5.80 1.00E+00 # v.weak 120 ALA HN 123 MET HN 3.30 1.00E+00 120 ALA HN 125 ASN HN 5.00 1.00E+00 #w+ 125 ASN QD2 125 ASN HN 4.10 1.00E+00# 125 ASN QD2 123 MET HN 5.80 1.00E+00#shown better in 123.hn strip 134 THR HN 156 GLU HN 3.30 1.00E+00 # similar chem sft 136 LYS HN 156 GLU HN 5.00 1.00E+00 #136 LYS HN 154 VAL HN 5.00 1.00E+00 #v.w 137 ALA HN 154 VAL HN 3.30 1.00E+00 #139 LEU HN 154 VAL HN 6.00 1.00E+00 # v.weak #139 LEU HN 153 VAL HN 6.00 1.00E+00#153hn-139hn not seen #141 GLU HN 144 GLN HN 6.00 1.00E+00 # v.w 147 GLU HN 150 GLU HN 5.00 1.00E+00 #v.w #sequential hn(i+1)-ha(i) 78 ILE HN 77 GLU HA 2.70 1.00E+00 81 HIS HN 80 GLY HA1 2.70 1.00E+00 # 81 HIS HN 80 GLY HA2 2.70 1.00E+00#stronger to 80ha1 upfld 82 ILE HN 81 HIS HA 2.70 1.00E+00 83 VAL HN 82 ILE HA 2.70 1.00E+00 84 ARG HN 83 VAL HA 2.70 1.00E+00 85 SER HN 84 ARG HA 2.70 1.00E+00 87 MET HN 86 PRO HA 3.30 1.00E+00#looks stronger 88 VAL HN 87 MET HA 2.70 1.00E+00 89 GLY HN 88 VAL HA 2.70 1.00E+00 90 THR HN 89 GLY QA 3.50 1.00E+00 91 PHE HN 90 THR HA 2.70 1.00E+00 92 TYR HN 91 PHE HA 2.70 1.00E+00 94 THR HN 93 ARG HA 5.00 1.00E+00 94 THR HA 95 PRO HD2 2.70 1.00E+00 # 94 THR HA 95 PRO HD3 2.70 1.00E+00 #stronger to HD2 96 SER HN 95 PRO HA 5.00 1.00E+00#NR 96 SER HA 97 PRO QD 3.50 1.00E+00 98 ASP HN 97 PRO HA 5.00 1.00E+00 # D98.hn fast exchange,weak spin,NR 99 ALA HN 98 ASP HA 3.30 1.00E+00 100 LYS HN 99 ALA HA 2.70 1.00E+00 101 ALA HN 100 LYS HA 2.70 1.00E+00 102 PHE HN 101 ALA HA 2.70 1.00E+00 103 ILE HN 102 PHE HA 5.00 1.00E+00#NR 104 GLU HN 103 ILE HA 2.70 1.00E+00 105 VAL HN 104 GLU HA 2.70 1.00E+00 106 GLY HN 105 VAL HA 2.70 1.00E+00 107 GLN HN 106 GLY HA1 3.30 1.00E+00 #107 GLN HN 106 GLY HA2 3.30 1.00E+00 108 LYS HN 107 GLN HA 2.70 1.00E+00 109 VAL HN 108 LYS HA 2.70 1.00E+00 110 ASN HN 109 VAL HA 2.70 1.00E+00 111 VAL HN 110 ASN HA 2.70 1.00E+00 112 GLY HN 111 VAL HA 2.70 1.00E+00 113 ASP HN 112 GLY HA1 5.00 1.00E+00 #113 ASP HN 112 GLY HA2 3.30 1.00E+00#chirality? 114 THR HN 113 ASP HA 2.70 1.00E+00 115 LEU HN 114 THR HA 2.70 1.00E+00 116 CYS HN 115 LEU HA 5.00 1.00E+00 #116ha overlap w/ 115ha,intensity? 117 ILE HN 116 CYS HA 3.30 1.00E+00 118 VAL HN 117 ILE HA 2.70 1.00E+00 119 GLU HN 118 VAL HA 2.70 1.00E+00 # 118ha under h2o 120 ALA HN 119 GLU HA 2.70 1.00E+00 121 MET HN 120 ALA HA 2.70 1.00E+00 122 LYS HN 121 MET HA 3.30 1.00E+00 # check 121ha, no tocsy peak 123 MET HN 122 LYS HA 3.30 1.00E+00 124 MET HN 123 MET HA 2.70 1.00E+00#123ha under h2o,seen in 2dcwnoe,not as strong as in 3d 125 ASN HN 124 MET HA 2.70 1.00E+00 126 GLN HN 125 ASN HA 2.70 1.00E+00 127 ILE HN 126 GLN HA 2.70 1.00E+00 # 127ha overlap with 126ha 128 GLU HN 127 ILE HA 2.70 1.00E+00 129 ALA HN 128 GLU HA 2.70 1.00E+00 130 ASP HN 129 ALA HA 3.30 1.00E+00 131 LYS HN 130 ASP HA 5.00 1.00E+00 132 SER HN 131 LYS HA 2.70 1.00E+00 133 GLY HN 132 SER HA 2.70 1.00E+00 # m+ 134 THR HN 133 GLY HA1 2.70 1.00E+00 134 THR HN 133 GLY HA2 2.70 1.00E+00 # 133.ha2 overlap witn 134.ha 135 VAL HN 134 THR HA 2.70 1.00E+00 136 LYS HN 135 VAL HA 2.70 1.00E+00 139 LEU HN 138 ILE HA 2.70 1.00E+00 138 ILE HN 137 ALA HA 2.70 1.00E+00 140 VAL HN 139 LEU HA 5.00 1.00E+00 # 140ha overlap with 139ha,intensity? 141 GLU HN 140 VAL HA 2.70 1.00E+00 142 SER HN 141 GLU HA 2.70 1.00E+00 143 GLY HN 142 SER HA 2.70 1.00E+00#142ha overlap w/ 143ha #144 GLN HN 143 GLY HA1 3.30 1.00E+00#stronger to 143ha2 downfld 144 GLN HN 143 GLY HA2 3.30 1.00E+00 #145 PRO HD2 144 GLN HA 3.30 1.00E+00 # could be stronger #145 PRO HD3 144 GLN HA 3.30 1.00E+00 # could be stronger 144 GLN HA 145 PRO HD2 2.70 1.00E+00 # 144ha under h2o 144 GLN HA 145 PRO HD3 2.70 1.00E+00 # 144ha under h2o 146 VAL HN 145 PRO HA 2.70 1.00E+00 147 GLU HN 146 VAL HA 2.70 1.00E+00 148 PHE HN 147 GLU HA 2.70 1.00E+00 149 ASP HN 148 PHE HA 2.70 1.00E+00 150 GLU HN 149 ASP HA 5.00 1.00E+00 150 GLU HA 151 PRO HD2 2.70 1.00E+00 150 GLU HA 151 PRO HD3 2.70 1.00E+00 152 LEU HN 151 PRO HA 2.70 1.00E+00 153 VAL HN 152 LEU HA 5.00 1.00E+00 154 VAL HN 153 VAL HA 2.70 1.00E+00 155 ILE HN 154 VAL HA 2.70 1.00E+00 156 GLU HN 155 ILE HA 2.70 1.00E+00 #long range hn-ha 80 GLY HN 156 GLU HA 3.30 1.00E+00 81 HIS HN 154 VAL HA 5.00 1.00E+00 81 HIS HN 156 GLU HA 5.00 1.00E+00 83 VAL HN 154 VAL HA 3.30 1.00E+00 # 85 SER HN 149 ASP HA 5.00 1.00E+00#SD? 87 MET HN 85 SER HA 3.30 1.00E+00 # m+ 87 MET HN 148 PHE HA 5.00 1.00E+00 88 VAL HN 148 PHE HA 5.00 1.00E+00 # 89 GLY HN 145 PRO HA 5.00 1.00E+00 #v.w 89 GLY HN 147 GLU HA 5.00 1.00E+00 #w+ # 90 THR HN 145 PRO HA 5.00 1.00E+00 # v.w, SD 91 PHE HN 145 PRO HA 5.00 1.00E+00 #or 3.3? 93 ARG HN 142 SER HA 5.00 1.00E+00 96 SER HN 94 THR HA 5.00 1.00E+00 # 99 ALA HN 95 PRO HA 5.00 1.00E+00 # SD? 102 PHE HN 94 THR HA 3.30 1.00E+00 103 ILE HN 101 ALA HA 5.00 1.00E+00 107 GLN HN 105 VAL HA 5.00 1.00E+00#looks stronger #107 GLN HN 134 THR HA 6.00 1.00E+00#v.w 109 VAL HN 133 GLY HA2 5.00 1.00E+00 #111 VAL HN 132 SER HA 5.00 1.00E+00#SD? 113 ASP HN 111 VAL HA 5.00 1.00E+00 115 LEU HN 128 GLU HA 3.30 1.00E+00 #116 CYS HN 114 THR HA 3.30 1.00E+00 116 CYS HN 127 ILE HA 5.00 1.00E+00 # stronger than to 128ha 116 CYS HN 128 GLU HA 5.00 1.00E+00 # v.weak 116 CYS HN 126 GLN HA 5.00 1.00E+00 #117 ILE HN 102 PHE HA 5.00 1.00E+00 # SD?v.w #118 VAL HN 124 MET HA 5.00 1.00E+00 # v.w 118 VAL HN 126 GLN HA 5.00 1.00E+00 # w+, 126ha overlap witn 127.ha 119 GLU HN 89 GLY QA 5.80 1.00E+00 119 GLU HN 91 PHE HA 5.00 1.00E+00 120 ALA HN 124 MET HA 5.00 1.00E+00 # w+ 122 LYS HN 120 ALA HA 5.00 1.00E+00 125 ASN QD2 119 GLU HA 5.80 1.00E+00 125 ASN QD2 124 MET HA 5.80 1.00E+00 #123 MET HN 119 GLU HA 5.00 1.00E+00#v.w,SD 125 ASN HN 119 GLU HA 3.30 1.00E+00 127 ILE HN 117 ILE HA 3.30 1.00E+00 # m+ #128 GLU HN 114 THR HA 5.00 1.00E+00 129 ALA HN 114 THR HA 3.30 1.00E+00 #129 ALA HN 111 VAL HA 6.00 1.00E+00 # v.weak 131 LYS HN 111 VAL HA 5.00 1.00E+00 131 LYS HN 129 ALA HA 5.00 1.00E+00 132 SER HN 110 ASN HA 5.00 1.00E+00 #132 SER HN 111 VAL HA 5.00 1.00E+00 #v.weak 133 GLY HN 110 ASN HA 5.00 1.00E+00 #stronger than to 108ha #133 GLY HN 108 LYS HA 5.00 1.00E+00#v.w #133 GLY HN 109 VAL HA 6.00 1.00E+00 # v.weak,SD? 134 THR HN 155 ILE HA 5.00 1.00E+00 # 155ha under h2o #134 THR HN 156 GLU HA 6.00 1.00E+00 # v.weak,SD? #135 VAL HN 106 GLY HA1 5.00 1.00E+00 # v.weak #135 VAL HN 106 GLY HA2 6.00 1.00E+00 # v.weak #135 VAL HN 105 VAL HA 5.00 1.00E+00 136 LYS HN 155 ILE HA 3.30 1.00E+00 # 155ha under h2o, m+ #137 ALA HN 135 VAL HA 3.30 1.00E+00#137hn-135qg2 stronger 137 ALA HN 155 ILE HA 5.00 1.00E+00 #138 ILE HN 139 LEU HA 5.00 1.00E+00 # v.weak 139 LEU HN 152 LEU HA 5.00 1.00E+00 139 LEU HN 153 VAL HA 5.00 1.00E+00 # under h2o,w+ #140 VAL HN 152 LEU HA 6.00 1.00E+00#v.w #140 VAL HN 138 ILE HA 5.00 1.00E+00 142 SER HN 92 TYR HA 5.00 1.00E+00 # 92ha under h2o 143 GLY HN 92 TYR HA 3.30 1.00E+00 # 92ha under h2o 146 VAL HN 90 THR HA 3.30 1.00E+00 # m+ 146 VAL HN 88 VAL HA 5.00 1.00E+00 # v.weak 146 VAL HN 89 GLY QA 5.80 1.00E+00 # v.weak #147 GLU HN 150 GLU HA 6.00 1.00E+00 # v.w 148 PHE HN 88 VAL HA 5.00 1.00E+00 ##149 ASP HN 85 SER HA 5.00 1.00E+00#SD??? ##150 GLU HN 85 SER HA 3.30 1.00E+00 #stronger than 149hn-85ha,SD??? #150 GLU HN 86 PRO HA 5.00 1.00E+00 #v.w,SD? 152 LEU HN 84 ARG HA 3.30 1.00E+00 # under h2o 153 VAL HN 82 ILE HA 5.00 1.00E+00#v.w,or 5.00? 153 VAL HN 151 PRO HA 5.00 1.00E+00#w+ 154 VAL HN 138 ILE HA 5.00 1.00E+00 155 ILE HN 80 GLY HA1 5.00 1.00E+00#stronger to 80ha1 upfld #155 ILE HN 80 GLY HA2 6.00 1.00E+00# 155 ILE HN 82 ILE HA 3.30 1.00E+00#looks stronger 156 GLU HN 135 VAL HA 5.00 1.00E+00 # 135ha overlap with 134hb,looks stronger 156 GLU HN 133 GLY HA1 5.00 1.00E+00#v.w #long range ha-ha 80 GLY HA1 156 GLU HA 3.30 1.00E+00 # r/s # 80 GLY HA2 156 GLU HA 5.00 1.00E+00 # r/s 82 ILE HA 154 VAL HA 2.70 1.00E+00 #looks stronger 84 ARG HA 151 PRO HA 2.70 1.00E+00 # 84 ARG HA 149 ASP HA 6.00 1.00E+00#v.w ## 85 SER HA 148 PHE HA 6.00 1.00E+00#SD??? ## 85 SER HA 149 ASP HA 5.00 1.00E+00#SD??? 87 MET HA 148 PHE HA 5.00 1.00E+00 88 VAL HA 147 GLU HA 2.70 1.00E+00 90 THR HA 145 PRO HA 2.70 1.00E+00 91 PHE HA 118 VAL HA 2.70 1.00E+00 # 118ha under h2o 92 TYR HA 142 SER HA 2.70 1.00E+00 93 ARG HA 116 CYS HA 5.00 1.00E+00 94 THR HA 101 ALA HA 3.30 1.00E+00 #102 PHE HA 103 ILE HA 6.00 1.00E+00#SD? #103 ILE HA 104 GLU HA 5.00 1.00E+00 110 ASN HA 132 SER HA 3.30 1.00E+00 111 VAL HA 130 ASP HA 5.00 1.00E+00 114 THR HA 128 GLU HA 2.70 1.00E+00 117 ILE HA 126 GLN HA 2.70 1.00E+00 119 GLU HA 124 MET HA 2.70 1.00E+00 135 VAL HA 155 ILE HA 5.00 1.00E+00 # 155ha under h2o 146 VAL HA 147 GLU HA 5.00 1.00E+00 #aromatics 81 HIS HD2 155 ILE HB 3.30 1.00E+00 81 HIS HD2 131 LYS QB 3.50 1.00E+00 81 HIS HD2 131 LYS QD 4.10 1.00E+00 # 81 HIS HD2 81 HIS HB2 2.70 1.00E+00 # weaker than to 81hb3 # 81 HIS HD2 81 HIS HB3 2.70 1.00E+00 #155 ILE HN 81 HIS HD2 6.00 1.00E+00 #v.w # 81 HIS HD2 83 VAL HN 6.00 1.00E+00 #v.w # 81 HIS HD2 83 VAL HA 6.00 1.00E+00 #v.w 91 PHE HD1 143 GLY HN 3.30 1.00E+00 #144 GLN HN 91 PHE HD1 5.00 1.00E+00#91hd1 overlap w/ 144he22 # 91 PHE HD1 92 TYR HN 3.30 1.00E+00#91hd1 overlap w/ 92hd # 91 PHE HD1 91 PHE HN 3.30 1.00E+00#intra # 91 PHE CG 91 PHE HA 5.44 1.00E+00 # overlap,intra 91 PHE HD1 142 SER HA 3.30 1.00E+00#looks stronger # 91 PHE HD1 141 GLU HA 6.00 1.00E+00#v.w #141 GLU HN 91 PHE HD1 6.00 1.00E+00#v.w # 91 PHE HD1 91 PHE HB2 4.84 1.00E+00#intra # 91 PHE HD1 91 PHE HB3 4.84 1.00E+00#intra # 91 PHE HD1 93 ARG HG2 5.00 1.00E+00#r/s? 91 PHE HD1 140 VAL QG1 3.80 1.00E+00 91 PHE HD1 140 VAL QG2 3.80 1.00E+00 # overlap with 152qd 91 PHE HD1 140 VAL HB 5.00 1.00E+00 91 PHE HD2 152 LEU QD1 3.20 1.00E+00 # stronger to 152qd1 # 91 PHE HD2 152 LEU QD2 3.20 1.00E+00 # stronger to 152qd1 91 PHE HE1 93 ARG HD3 3.30 1.00E+00 91 PHE HE1 93 ARG HD2 3.30 1.00E+00 91 PHE HE1 93 ARG HG2 3.30 1.00E+00 91 PHE HE1 93 ARG HG3 3.30 1.00E+00 # 91 PHE HE1 93 ARG HB2 5.00 1.00E+00 # 91 PHE HE1 93 ARG HB3 5.00 1.00E+00 91 PHE HE1 141 GLU HA 5.00 1.00E+00 # 91 PHE HE1 138 ILE QG2 5.50 1.00E+00 91 PHE HZ 138 ILE QG2 3.80 1.00E+00#looks stronger 91 PHE HZ 116 CYS HB3 5.00 1.00E+00# stronger to 116hb3 downfld # 91 PHE HZ 116 CYS HB2 5.00 1.00E+00# stronger to 116hb3 downfld # 91 PHE HZ 93 ARG HD2 3.30 1.00E+00#weaker than 91he1 # 91 PHE HZ 93 ARG HD3 3.30 1.00E+00#weaker than 91he1 117 ILE HN 91 PHE HE1 5.00 1.00E+00#v.w 141 GLU HN 91 PHE HD1 5.00 1.00E+00 #142 SER HN 91 PHE HD1 5.00 1.00E+00#little stronger to 91he1 142 SER HN 91 PHE HE1 5.00 1.00E+00 92 TYR HE2 143 GLY HA1 2.70 1.00E+00 # 92 TYR HE2 143 GLY HA2 3.30 1.00E+00 143 GLY HN 92 TYR HD2 5.00 1.00E+00 # 92 TYR HD2 144 GLN HN 5.00 1.00E+00#92hd overlap w/ 91hd # 92 TYR HE1 119 GLU HA 6.00 1.00E+00 # v.weak,SD? 92 TYR HE1 90 THR HB 3.30 1.00E+00#looks stronger 92 TYR HE1 90 THR QG2 3.80 1.00E+00 92 TYR HD2 142 SER HB2 5.00 1.00E+00 #r/s 92 TYR HD2 142 SER HB3 5.00 1.00E+00 #r/s 92 TYR HE1 119 GLU HB2 3.30 1.00E+00#stronger to 119hb2 downfld # 92 TYR HE1 119 GLU HB3 3.30 1.00E+00 # 92 TYR HD1 90 THR HB 5.00 1.00E+00 # 92 TYR HD1 90 THR QG2 5.50 1.00E+00 92 TYR HD1 117 ILE QG2 5.50 1.00E+00 92 TYR HD1 117 ILE HB 3.30 1.00E+00 #or weaker # 92 TYR CG 92 TYR HB2 4.84 1.00E+00#intra # 92 TYR CG 92 TYR HB3 4.84 1.00E+00#intra #102 PHE HD1 95 PRO HD2 3.30 1.00E+00#95hd2 overlap w/ 114hb #102 PHE HD1 95 PRO HD3 3.30 1.00E+00 102 PHE HD1 116 CYS HA 3.30 1.00E+00 #102 PHE HD1 103 ILE HN 5.00 1.00E+00 102 PHE HE1 95 PRO HD3 3.30 1.00E+00 #102 PHE HE1 95 PRO HD2 3.30 1.00E+00#95hd2 overlap w/ 114hb #102 PHE HE1 95 PRO QG 5.80 1.00E+00 #102 PHE HE1 95 PRO HB2 5.00 1.00E+00 # weaker than to hb3 102 PHE HE1 95 PRO HB3 5.00 1.00E+00 #102 PHE CG 102 PHE HA 4.84 1.00E+00#NR #102 PHE CG 102 PHE HB3 4.84 1.00E+00#fixed distance #102 PHE CG 102 PHE HB2 4.84 1.00E+00#FD #102 PHE HE2 114 THR HB 3.30 1.00E+00#95hd2 overlap w/ 114hb #102 PHE HD2 114 THR HB 3.30 1.00E+00#95hd2 overlap w/ 114hb 102 PHE HD2 114 THR QG2 3.20 1.00E+00 102 PHE HE2 114 THR QG2 3.20 1.00E+00 # weaker than 102CG 102 PHE HD1 101 ALA HA 5.00 1.00E+00 102 PHE HD1 94 THR HA 5.00 1.00E+00 102 PHE HE1 94 THR HA 5.00 1.00E+00 117 ILE HN 102 PHE HD1 5.00 1.00E+00 #117 ILE HN 102 PHE HE1 5.00 1.00E+00#stronger to 102hd1 #114 THR HN 102 PHE HD2 5.00 1.00E+00 # v.w #116 CYS HN 102 PHE HD1 5.00 1.00E+00 148 PHE HD2 88 VAL HN 5.00 1.00E+00 148 PHE HD1 149 ASP HN 5.00 1.00E+00 #148 PHE HD1 149 ASP HB2 5.00 1.00E+00 # r/s 148 PHE HD1 149 ASP HB3 3.30 1.00E+00 # r/s 148 PHE HD2 88 VAL QG2 5.00 1.00E+00 148 PHE HD2 87 MET HA 3.30 1.00E+00 #148 PHE HE2 87 MET HA 5.00 1.00E+00 80 GLY HN 78 ILE QD1 5.50 1.00E+00 81 HIS HN 155 ILE HB 3.30 1.00E+00 # 81 HIS HN 155 ILE QG1 3.80 1.00E+00 # check # 81 HIS HN 155 ILE QG2 5.50 1.00E+00 # check # 81 HIS HB3 131 LYS QD 5.80 1.00E+00 # 81 HIS HB2 131 LYS QD 5.80 1.00E+00 82 ILE HN 81 HIS HB2 5.00 1.00E+00 # r/s 82 ILE HN 81 HIS HB3 5.00 1.00E+00 # r/s? downfld, weaker, check 83 VAL HN 153 VAL HB 5.00 1.00E+00#looks stronger # 83 VAL HN 82 ILE HB 5.00 1.00E+00 83 VAL HN 82 ILE QG2 3.80 1.00E+00 # check # 84 ARG HN 83 VAL HB 5.00 1.00E+00 # v.w 84 ARG HN 83 VAL QG1 3.80 1.00E+00 # r/s?downfld # 84 ARG HN 83 VAL QG2 3.80 1.00E+00 # r/s?upfld overlap w/ 84h 84 ARG HN 82 ILE QG2 5.50 1.00E+00 # 84 ARG HA 82 ILE QG2 5.50 1.00E+00 # 84 ARG HA 152 LEU HB2 5.00 1.00E+00 84 ARG HA 152 LEU HG 3.30 1.00E+00 # 84 ARG HA 152 LEU QD1 5.50 1.00E+00 # r/s?152qd2 overlap with 83h # 85 SER HN 86 PRO HD2 5.00 1.00E+00 # R/S?, overlap with 85qb # 85 SER HN 86 PRO HD3 5.00 1.00E+00 # R/S? 85 SER HN 152 LEU QD2 3.80 1.00E+00 # r/s?overlap w/ 84h,check # 85 SER HN 152 LEU QD1 3.80 1.00E+00 # r/s?stronger to 152qd2 downfld 85 SER HN 152 LEU HG 3.30 1.00E+00 # check # 85 SER HN 152 LEU HB2 5.00 1.00E+00 # check # 85 SER HN 150 GLU QB 4.10 1.00E+00 # check,overlap with 152hb2 # 85 SER HN 150 GLU QG 6.80 1.00E+00 # v.w,check 85 SER HA 86 PRO HD2 2.70 1.00E+00#check, overlap with 85qb 85 SER HA 86 PRO HD3 2.70 1.00E+00#check,looks stronger # 85 SER HA 152 LEU QD1 5.50 1.00E+00#SD? # 85 SER HA 152 LEU QD2 5.50 1.00E+00#SD? # 85 SER HA 152 LEU HG 5.00 1.00E+00#check # 85 SER QB 152 LEU QD1 4.60 1.00E+00#SD? # 85 SER QB 152 LEU QD2 4.60 1.00E+00#SD? 86 PRO HD2 118 VAL HB 5.00 1.00E+00 # 86 PRO HD3 118 VAL HB 5.00 1.00E+00 86 PRO HD2 127 ILE QD1 3.80 1.00E+00#overlap with 118qg1 upfld 86 PRO HD2 127 ILE QG2 5.50 1.00E+00 86 PRO HD2 118 VAL QG2 5.50 1.00E+00 86 PRO HD3 127 ILE QD1 5.50 1.00E+00 86 PRO HD3 127 ILE QG2 5.50 1.00E+00 87 MET HN 86 PRO HD2 3.30 1.00E+00 # r/s? # 87 MET HN 86 PRO HD3 5.00 1.00E+00 # r/s?,stronger to hd2 87 MET HN 146 VAL QQG 6.50 1.00E+00 87 MET HN 118 VAL QG1 5.50 1.00E+00 # 87 MET HN 118 VAL QG2 6.50 1.00E+00 # much weaker than to 118qg1 87 MET HA 148 PHE HB2 5.00 1.00E+00 # stronger to hb2 # 87 MET HA 148 PHE HB3 5.00 1.00E+00 # stronger to hb2 87 MET HA 88 VAL QG2 5.50 1.00E+00 88 VAL HN 148 PHE HB2 5.00 1.00E+00 # r/s?downfld stronger # 88 VAL HN 148 PHE HB3 5.00 1.00E+00 # r/s?downfld stronger 88 VAL HN 88 VAL HB 2.70 1.00E+00 # 88 VAL HN 88 VAL QG1 5.50 1.00E+00#no restriction 88 VAL HN 88 VAL QG2 3.80 1.00E+00 88 VAL HA 146 VAL QQG 6.50 1.00E+00 89 GLY HN 88 VAL HB 5.00 1.00E+00 89 GLY HN 88 VAL QG1 3.20 1.00E+00 # 89 GLY HN 88 VAL QG2 5.50 1.00E+00 89 GLY HN 146 VAL QQG 4.20 1.00E+00 # 89 GLY HN 118 VAL QG1 6.50 1.00E+00 # SD? # 89 GLY QA 118 VAL QG1 6.30 1.00E+00#r/s? should be stronger to 89ha2 89 GLY QA 118 VAL QG1 6.30 1.00E+00 89 GLY QA 120 ALA QB 6.30 1.00E+00 # check 90 THR HN 119 GLU HB2 5.00 1.00E+00 #looks stronger # 90 THR HN 119 GLU HB3 5.00 1.00E+00 # 90 THR HN 119 GLU HG3 5.00 1.00E+00#v.w 90 THR HN 119 GLU HG2 5.00 1.00E+00 90 THR HN 120 ALA QB 5.50 1.00E+00#v.w # 90 THR HN 146 VAL QQG 6.50 1.00E+00 90 THR HA 146 VAL QQG 6.50 1.00E+00#looks stronger 90 THR HN 118 VAL QG1 3.80 1.00E+00 90 THR HB 119 GLU HB2 2.70 1.00E+00 # 90 THR HB 119 GLU HB3 3.30 1.00E+00 91 PHE HN 90 THR HB 5.00 1.00E+00 91 PHE HN 90 THR QG2 3.80 1.00E+00 91 PHE HN 146 VAL QQG 6.50 1.00E+00#looks stronger 91 PHE HA 118 VAL QG1 5.50 1.00E+00 91 PHE HA 118 VAL QG2 3.80 1.00E+00 # 91 PHE HB2 140 VAL QG1 5.50 1.00E+00 # # 91 PHE HB3 140 VAL QG1 5.50 1.00E+00 # # 91 PHE HB2 152 LEU QD1 3.80 1.00E+00 # should be weaker,SD? # 91 PHE HB2 152 LEU QD2 3.80 1.00E+00 # should be weaker,SD? # 91 PHE HB3 152 LEU QD1 3.80 1.00E+00 # should be weaker,SD? # 91 PHE HB3 152 LEU QD2 3.80 1.00E+00 # should be weaker,SD? 92 TYR HN 91 PHE HB3 5.00 1.00E+00 # upfld, stronger than to hb3 # 92 TYR HN 91 PHE HB2 5.00 1.00E+00 92 TYR HN 117 ILE HB 3.30 1.00E+00 92 TYR HN 117 ILE QG2 5.50 1.00E+00 # check # 92 TYR HN 118 VAL QG1 5.50 1.00E+00 # stronger to qg2 92 TYR HN 118 VAL QG2 5.50 1.00E+00 # stronger to qg2 # 92 TYR HA 142 SER HB2 3.30 1.00E+00 # under h20,stronger to 142hb2 # 92 TYR HA 142 SER HB3 3.30 1.00E+00 # under h20 92 TYR HB2 117 ILE HB 3.30 1.00E+00 # looks stronger 92 TYR HB3 117 ILE HB 3.30 1.00E+00 # looks stronger # 92 TYR HB2 117 ILE QG2 3.80 1.00E+00 # 92 TYR HB3 117 ILE QG2 5.50 1.00E+00 93 ARG HN 142 SER HB2 5.00 1.00E+00 93 ARG HN 142 SER HB3 5.00 1.00E+00 # hb2/hb3 overlap with 93ha 93 ARG HN 92 TYR HB3 3.30 1.00E+00 # 93 ARG HN 92 TYR HB2 5.00 1.00E+00 # 93 ARG HN 101 ALA QB 5.50 1.00E+00 # sd? # 93 ARG HN 94 THR QG2 5.50 1.00E+00#SD? # 93 ARG HA 116 CYS HB3 6.00 1.00E+00 # 116hb2 overlap 93 ARG HD2 138 ILE QG2 3.80 1.00E+00 #cosy show as 138hg12 93 ARG HD3 138 ILE QG2 3.80 1.00E+00 # 93 ARG HA 138 ILE QG2 5.00 1.00E+00 #too far,SD? # 94 THR HN 95 PRO HD2 5.00 1.00E+00 # check # 94 THR HN 92 TYR HB2 3.30 1.00E+00 # stronger to hb3,hb2 upfld 94 THR HN 92 TYR HB3 3.30 1.00E+00 # stronger to hb3 94 THR HN 93 ARG HB2 3.30 1.00E+00 # 94 THR HN 93 ARG HB3 5.00 1.00E+00 # 94 THR HN 93 ARG HG2 5.00 1.00E+00 # 94 THR HN 93 ARG HG3 5.00 1.00E+00 # stronger to 93 hb2 and hb3 94 THR HA 99 ALA QB 5.50 1.00E+00 94 THR HA 101 ALA QB 5.50 1.00E+00 # 94 THR HB 95 PRO HD2 3.30 1.00E+00 # 94 THR HB 95 PRO HD3 3.30 1.00E+00 #stronger to HD2 94 THR HB 99 ALA QB 3.80 1.00E+00 # 94 THR QG2 99 ALA QB 7.00 1.00E+00 # 95 PRO HD3 99 ALA QB 5.50 1.00E+00 95 PRO HD2 99 ALA QB 4.60 1.00E+00 # 95 PRO HD2 94 THR QG2 5.50 1.00E+00 # 95 PRO HD2 101 ALA QB 6.50 1.00E+00 # v.w 95 PRO HD2 101 ALA HA 5.00 1.00E+00 95 PRO QG 99 ALA QB 4.60 1.00E+00 95 PRO HB2 99 ALA QB 5.50 1.00E+00 # 95 PRO HB3 99 ALA QB 5.50 1.00E+00 # v.w 96 SER HN 94 THR HB 3.30 1.00E+00 # 96 SER HN 94 THR QG2 5.50 1.00E+00 96 SER HN 95 PRO HD2 5.00 1.00E+00 96 SER HN 95 PRO HD3 5.00 1.00E+00 96 SER HN 95 PRO HB2 5.00 1.00E+00#NR 96 SER HN 95 PRO HB3 5.00 1.00E+00#NR 96 SER HN 95 PRO QG 4.00 1.00E+00 96 SER HN 99 ALA QB 3.20 1.00E+00 # 96 SER HB2 97 PRO QD 3.50 1.00E+00 96 SER HB3 97 PRO QD 3.50 1.00E+00 96 SER HB2 99 ALA QB 5.50 1.00E+00 # 96 SER HB3 99 ALA QB 5.50 1.00E+00 98 ASP HN 97 PRO QD 5.80 1.00E+00 # D98.hn fast exchange,weak spin,NR 98 ASP HN 97 PRO QG 5.80 1.00E+00 # stronger than to 97.hb,NR 99 ALA HN 94 THR HB 5.00 1.00E+00 99 ALA HN 96 SER HB2 5.00 1.00E+00 # 99 ALA HN 96 SER HB3 5.00 1.00E+00 # r/s check,96hb2 upfld stronger 99 ALA HN 98 ASP QB 5.80 1.00E+00 # 99 ALA HN 94 THR QG2 5.50 1.00E+00 #100 LYS HN 99 ALA QB 3.20 1.00E+00 #100 LYS HN 94 THR QG2 6.50 1.00E+00#v.w,SD? #100 LYS HA 94 THR QG2 5.50 1.00E+00#overlap 101 ALA HN 101 ALA HA 3.30 1.00E+00#0305 101 ALA HN 100 LYS HB2 3.30 1.00E+00 101 ALA HN 100 LYS HB3 3.30 1.00E+00 #101 ALA HN 94 THR QG2 3.80 1.00E+00#SD 101 ALA HA 94 THR QG2 3.20 1.00E+00 #102 PHE HN 95 PRO HG3 5.00 1.00E+00 # overlap w/ 93h #102 PHE HN 104 GLU QB 6.80 1.00E+00#v.w,overlap w/ 103h 102 PHE HN 101 ALA QB 3.80 1.00E+00#looks stronger 102 PHE HN 94 THR QG2 3.80 1.00E+00 102 PHE HN 102 PHE HB2 2.70 1.00E+00 # stronger to hb2 #102 PHE HN 102 PHE HB3 2.70 1.00E+00 # stronger to hb2 #102 PHE HA 94 THR QG2 5.50 1.00E+00#102ha overlap w/ 93ha, SD? 102 PHE HB2 114 THR QG2 5.50 1.00E+00 102 PHE HB3 114 THR QG2 5.50 1.00E+00 102 PHE HB2 114 THR HB 5.00 1.00E+00 # 102hb3 overlap w/ 114hb 103 ILE HN 102 PHE HB2 2.70 1.00E+00 #103 ILE HN 102 PHE HB3 2.70 1.00E+00 # stronger to hb2 103 ILE HN 101 ALA QB 3.80 1.00E+00#,looks stronger,lo1qb could overlap w/ 103h 103 ILE HA 107 GLN HB2 5.00 1.00E+00 103 ILE HA 107 GLN HB3 5.00 1.00E+00 #103 ILE HA 107 GLN QG 5.80 1.00E+00 #103 ILE HA 102 PHE HB3 6.00 1.00E+00 # v.w,SD? 103 ILE HA 109 VAL QG1 5.50 1.00E+00 # stronger to qg1 #103 ILE HA 109 VAL QG2 5.50 1.00E+00 # stronger to qg1 #104 GLU HN 108 LYS H 5.00 1.00E+00 # check 104 GLU HN 107 GLN HB3 3.30 1.00E+00 # 107hb2 overlap with 104h 104 GLU HN 107 GLN QG 5.80 1.00E+00#v.w 105 VAL HN 138 ILE HG13 5.00 1.00E+00 #105 VAL HA 138 ILE HG13 5.00 1.00E+00 #105 VAL HA 138 ILE QD1 5.50 1.00E+00 #105 VAL HA 104 GLU QB 6.80 1.00E+00#v.w,sd by 105hn-104qb 105 VAL HA 135 VAL HB 3.30 1.00E+00 #105 VAL HA 135 VAL QG2 3.80 1.00E+00 # 135qg1 overlap with 105qg2 106 GLY HN 135 VAL HB 2.70 1.00E+00#looks stronger 106 GLY HN 105 VAL HB 5.00 1.00E+00 106 GLY HN 105 VAL QG1 3.80 1.00E+00 #106 GLY HN 105 VAL QG2 3.80 1.00E+00 #106 GLY HN 135 VAL QG2 5.50 1.00E+00#135qg1 overlap with 105qg2 106 GLY HA1 135 VAL QG1 3.20 1.00E+00#135qg1 overlap w/ 105qg2 106 GLY HA1 105 VAL QG1 5.50 1.00E+00 # r/s?105qg2 overlap whith 135qg1 #107 GLN HN 104 GLU QB 5.80 1.00E+00 # check 107 GLN HN 135 VAL QG1 3.80 1.00E+00 #107 GLN HN 135 VAL QG2 5.50 1.00E+00 #107 GLN HN 107 GLN HB2 2.70 1.00E+00 #107 GLN HN 107 GLN HB3 2.70 1.00E+00 # stronger to hb3,check r/s #107 GLN QG 103 ILE H3 3.30 1.00E+00 107 GLN HE21 103 ILE HA 3.30 1.00E+00 #107 GLN HE22 103 ILE HA 5.00 1.00E+00 108 LYS HN 107 GLN HB3 3.30 1.00E+00 #108 LYS HN 107 GLN HB2 5.00 1.00E+00 108 LYS HN 107 GLN QG 4.10 1.00E+00 #108 LYS HN 135 VAL QG1 5.50 1.00E+00 #108 LYS HA 135 VAL QG1 5.50 1.00E+00#overlap #109 VAL HN 135 VAL QG1 6.50 1.00E+00#v.w 109 VAL HN 109 VAL HB 5.00 1.00E+00#NR #109 VAL HN 109 VAL QG1 3.80 1.00E+00 # stronger to 109qg2 109 VAL HN 109 VAL QG2 3.80 1.00E+00 # stronger to 109qg2 109 VAL HA 113 ASP HB2 5.00 1.00E+00 109 VAL HA 113 ASP HB3 5.00 1.00E+00 #109 VAL HA 129 ALA QB 5.50 1.00E+00 # SD? 109 VAL HB 129 ALA QB 5.50 1.00E+00 110 ASN HN 109 VAL HB 3.30 1.00E+00 110 ASN HN 109 VAL QG1 5.50 1.00E+00#looks stronger #110 ASN HN 109 VAL QG2 5.50 1.00E+00 # stronger to 109qg1 #110 ASN HN 108 LYS HG2 5.00 1.00E+00 # r/s? 110 ASN HN 113 ASP HB2 5.00 1.00E+00 110 ASN HA 132 SER QB 3.50 1.00E+00 111 VAL HN 111 VAL HB 2.70 1.00E+00 111 VAL HN 132 SER QB 4.10 1.00E+00 #111 VAL HN 110 ASN QB 4.10 1.00E+00 #111 VAL HN 129 ALA QB 5.50 1.00E+00#SD 111 VAL HA 129 ALA QB 3.80 1.00E+00 112 GLY HN 111 VAL HB 5.00 1.00E+00 112 GLY HN 129 ALA QB 3.80 1.00E+00 112 GLY HA1 128 GLU QB 5.80 1.00E+00 # 112r/s?downfld one overlap 112 GLY HA1 128 GLU HG3 3.30 1.00E+00 # 128hgr/s? 112 GLY HA1 128 GLU HG2 5.00 1.00E+00 # 128hgr/s? 112 GLY HN 111 VAL QQG 4.20 1.00E+00 113 ASP HN 109 VAL HB 5.00 1.00E+00 # v.w 113 ASP HN 129 ALA QB 3.80 1.00E+00#looks stronger #113 ASP HN 111 VAL QQG 6.50 1.00E+00#looks strogner,115qqd overlap w/ 111qqg and 109qqg 113 ASP HB2 109 VAL HB 3.30 1.00E+00 113 ASP HB2 129 ALA QB 5.50 1.00E+00 113 ASP HB3 129 ALA QB 5.50 1.00E+00 113 ASP HB3 109 VAL QG1 3.80 1.00E+00 113 ASP HB3 109 VAL QG2 5.50 1.00E+00 113 ASP HB2 109 VAL QG1 5.50 1.00E+00 #113 ASP HB2 109 VAL QG2 6.50 1.00E+00 # v.w 114 THR HN 113 ASP HB3 3.30 1.00E+00 114 THR HN 113 ASP HB2 5.00 1.00E+00 114 THR HA 128 GLU HB2 5.00 1.00E+00 # r/s? 115 LEU HN 114 THR HB 5.00 1.00E+00 115 LEU HN 114 THR QG2 3.20 1.00E+00 115 LEU HA 102 PHE HB2 5.00 1.00E+00 115 LEU HA 102 PHE HB3 5.00 1.00E+00 115 LEU HN 127 ILE QG2 5.50 1.00E+00 # check? #115 LEU HN 127 ILE HG 5.00 1.00E+00 # r/s? #116 CYS HN 114 THR HB 6.00 1.00E+00 # v.w 116 CYS HN 127 ILE HB 3.30 1.00E+00 116 CYS HN 127 ILE QG2 5.50 1.00E+00 # check? 116 CYS HA 114 THR QG2 5.50 1.00E+00 #116 CYS HN 127 ILE HG 5.00 1.00E+00 # r/s? 116 CYS HN 114 THR QG2 3.20 1.00E+00 117 ILE HN 116 CYS HB2 2.70 1.00E+00 # stronger to hb2 #117 ILE HN 116 CYS HB3 2.70 1.00E+00 # stronger to hb2 117 ILE HN 92 TYR HB2 5.00 1.00E+00 117 ILE HA 126 GLN QB 5.80 1.00E+00 #117 ILE HA 126 GLN HG2 5.00 1.00E+00#126hg3 upfld stronger 117 ILE HA 126 GLN HG3 5.00 1.00E+00 117 ILE HA 127 ILE HB 5.00 1.00E+00 117 ILE HA 127 ILE HG12 3.30 1.00E+00 # r/s? 117 ILE HA 127 ILE QD1 5.50 1.00E+00 118 VAL HN 125 ASN HB2 3.30 1.00E+00 118 VAL HN 125 ASN HB3 5.00 1.00E+00 #118 VAL HN 127 ILE HB 6.00 1.00E+00 # v.w,SD 118 VAL HN 117 ILE HB 5.00 1.00E+00 118 VAL HN 117 ILE QG2 3.80 1.00E+00 # check? 119 GLU HN 90 THR HB 3.30 1.00E+00 119 GLU HN 118 VAL HB 5.00 1.00E+00 119 GLU HN 118 VAL QG1 3.80 1.00E+00 #119 GLU HN 118 VAL QG2 5.50 1.00E+00 119 GLU HN 117 ILE QG2 5.50 1.00E+00 # check 119 GLU HN 90 THR QG2 5.50 1.00E+00 119 GLU HA 118 VAL QG1 5.50 1.00E+00 119 GLU HA 117 ILE QG2 5.50 1.00E+00 119 GLU HB2 90 THR QG2 5.50 1.00E+00 # 119hb3 possible, but weaker 119 GLU HN 92 TYR HD1 5.00 1.00E+00 119 GLU HN 92 TYR HE1 5.00 1.00E+00 #120 ALA HN 119 GLU HB2 5.00 1.00E+00 #stronger to 119hb3 120 ALA HN 119 GLU HB3 5.00 1.00E+00 120 ALA HN 119 GLU HG2 3.30 1.00E+00 120 ALA HN 119 GLU HG3 3.30 1.00E+00 120 ALA HN 118 VAL QG1 5.50 1.00E+00 121 MET HN 121 MET HA 2.70 1.00E+00 121 MET HN 120 ALA QB 5.50 1.00E+00 121 MET HG2 120 ALA QB 5.50 1.00E+00 121 MET HG3 120 ALA QB 5.50 1.00E+00 122 LYS HN 122 LYS HA 2.70 1.00E+00 122 LYS HN 119 GLU HG2 5.00 1.00E+00 123 MET HN 119 GLU HG2 5.00 1.00E+00 123 MET HN 120 ALA QB 5.50 1.00E+00#SD? #124 MET HN 117 ILE QG2 6.50 1.00E+00 # v.w,SD? 124 MET HG2 117 ILE QG2 5.50 1.00E+00 124 MET HG3 117 ILE QG2 5.50 1.00E+00 #125 ASN HN 125 ASN HB3 2.70 1.00E+00 # stronger to hb2 125 ASN HN 125 ASN HB2 2.70 1.00E+00 # stronger to hb2 125 ASN HN 117 ILE QG2 3.80 1.00E+00 #125 ASN HN 117 ILE HB 6.00 1.00E+00#SD,v.w 125 ASN HN 118 VAL HB 5.00 1.00E+00 #125 ASN HN 118 VAL QG1 6.50 1.00E+00#v.w 125 ASN QD2 125 ASN HB2 3.50 1.00E+00#stronger to 125hb2downfld #125 ASN QD2 125 ASN HB3 4.10 1.00E+00 125 ASN QD2 120 ALA QB 4.60 1.00E+00 #125 ASN QD2 123 MET HB3 5.80 1.00E+00 # r/s?,could be 122h #125 ASN QD2 123 MET HG2 5.80 1.00E+00 # r/s?,could be 122h #125 ASN QD2 123 MET HG3 5.80 1.00E+00 # r/s?,could be 122h #125 ASN QD2 118 VAL QG1 6.30 1.00E+00#v.w #125 ASN HB3 118 VAL HB 5.00 1.00E+00#?? #125 ASN HB2 118 VAL HB 5.00 1.00E+00 #125 ASN HB3 118 VAL QG1 5.50 1.00E+00 #125 ASN HB2 118 VAL QG1 5.50 1.00E+00 126 GLN HN 125 ASN HB2 5.00 1.00E+00 #126 GLN HN 125 ASN HB3 5.50 1.00E+00 # overlap with 126h #126 GLN HN 126 GLN HG2 3.30 1.00E+00 # r/s?126hg dfld overlap w/ 125hb #126 GLN HN 126 GLN HG3 3.30 1.00E+00 # r/s? 126 GLN HA 114 THR QG2 5.50 1.00E+00 # looks stronger 126 GLN QB 114 THR QG2 4.60 1.00E+00 126 GLN HG2 114 THR QG2 3.80 1.00E+00 # r/s? #126 GLN HG3 114 THR QG2 5.50 1.00E+00 # r/s? 126 GLN HA 117 ILE QG2 3.80 1.00E+00 #126 GLN HA 117 ILE H2 5.00 1.00E+00 # check #126 GLN HA 117 ILE H3 5.00 1.00E+00 # check #126 GLN HA 117 ILE H3 5.00 1.00E+00 # check #127 ILE HN 126 GLN HG2 3.30 1.00E+00 # r/s,hb/hg? #127 ILE HN 126 GLN HG3 5.00 1.00E+00 # r/s,hb/hg? #127 ILE HN 126 GLN QB 4.10 1.00E+00 # hb/hg? 127 ILE HN 114 THR QG2 3.80 1.00E+00 128 GLU HN 127 ILE HB 5.00 1.00E+00 128 GLU HN 127 ILE QG2 3.80 1.00E+00 #128 GLU HN 127 ILE QD1 3.80 1.00E+00 # weaker than to 127qg2 #128 GLU HA 114 THR HB 6.00 1.00E+00 # v.w, SD? 128 GLU HA 114 THR QG2 5.50 1.00E+00 129 ALA HN 113 ASP HB2 5.00 1.00E+00 129 ALA HN 113 ASP HB3 5.00 1.00E+00 129 ALA HN 115 LEU HB2 3.30 1.00E+00 # r/s?downfld 129 ALA HN 115 LEU QQD 4.80 1.00E+00 # check? 130 ASP HN 129 ALA QB 3.80 1.00E+00 #130 ASP HN 111 VAL QQG 4.80 1.00E+00#overlap #130 ASP HN 131 LYS QB 4.10 1.00E+00#check #130 ASP HA 129 ALA QB 5.50 1.00E+00 130 ASP HA 111 VAL QQG 4.80 1.00E+00 131 LYS HN 129 ALA QB 3.80 1.00E+00 # looks stronger #131 LYS HN 111 VAL QQG 4.80 1.00E+00 #should be weaker,SD via 130ha? #132 SER HN 111 VAL HB 5.00 1.00E+00#SD 132 SER HN 111 VAL QQG 4.80 1.00E+00 132 SER HA 109 VAL QG2 3.80 1.00E+00 133 GLY HN 132 SER QB 4.10 1.00E+00 #133 GLY HN 109 VAL HB 5.00 1.00E+00 # SD? #133 GLY HN 108 LYS QB 6.80 1.00E+00#v.w,weaker than 133hn-108ha #133 GLY HN 108 LYS QG 6.80 1.00E+00#vvw #133 GLY HN 108 LYS QD 6.80 1.00E+00#vvw #133 GLY HN 109 VAL HB 5.00 1.00E+00 # SD? 133 GLY HN 109 VAL QQG 4.20 1.00E+00 #133 GLY HN 155 ILE QG2 5.50 1.00E+00 # check,SD? #133 GLY HA1 155 ILE QG2 3.20 1.00E+00#check,overlap with 127ha-127q 133 GLY HA2 155 ILE QG2 3.20 1.00E+00#check,133ha overlap with 135ha 134 THR HN 156 GLU QB 5.80 1.00E+00 134 THR HN 156 GLU QG 5.80 1.00E+00#v.w #134 THR HN 155 ILE HB 6.00 1.00E+00 # v.w,check? 134 THR HN 155 ILE QG2 3.80 1.00E+00#check 134 THR HN 155 ILE QG1 5.50 1.00E+00 # check 134 THR HA 109 VAL QG1 5.50 1.00E+00 134 THR HA 109 VAL QG2 5.50 1.00E+00 #135 VAL HN 108 LYS QB 6.80 1.00E+00 # v.w #135 VAL HN 108 LYS QG 6.80 1.00E+00 # v.w #135 VAL HN 108 LYS QD 6.80 1.00E+00 # v.w #135 VAL HA 155 ILE HB 3.30 1.00E+00#should be weaker #135 VAL HA 155 ILE QG1 3.80 1.00E+00#check 136 LYS HN 135 VAL HB 5.00 1.00E+00 # v.w #136 LYS HN 155 ILE QG1 6.50 1.00E+00 # v.w,check #136 LYS HN 135 VAL QG1 3.80 1.00E+00 136 LYS HN 135 VAL QG2 3.20 1.00E+00 #136 LYS HA 156 GLU QB 4.10 1.00E+00#check #136 LYS HA 156 GLU QG 4.10 1.00E+00#check #136 LYS HB2/3 137 ALA QB 3.80 1.00E+00#check #137 ALA QB 139 LEU QD1 6.00 1.00E+00 137 ALA QB 139 LEU QD2 4.30 1.00E+00 #137 ALA HN 135 VAL QG1 5.50 1.00E+00#135qg1 downfld overlap w/ 153qqg 137 ALA HN 135 VAL QG2 3.80 1.00E+00# 154qqg similar shift as 135qg 137 ALA HN 154 VAL QQG 4.80 1.00E+00 # 154qqg similar shift as 135qg 137 ALA HN 154 VAL HB 3.30 1.00E+00 # 154hb similar shift as 136h 137 ALA QB 154 VAL HB 3.80 1.00E+00 # 154hb similar shift as 136h 138 ILE HN 137 ALA QB 3.80 1.00E+00 # overlap with 138h 138 ILE HN 105 VAL QG2 5.50 1.00E+00#105qg2 overlap w/ 135qg1 138 ILE HN 139 LEU QD2 5.50 1.00E+00 139 LEU HN 153 VAL QQG 6.50 1.00E+00 139 LEU HN 154 VAL QQG 6.50 1.00E+00 #check 139 LEU HN 140 VAL QG1 5.50 1.00E+00 # r/s?upfld 139 LEU HB2 140 VAL QG1 5.50 1.00E+00 #139 LEU HB3 140 VAL QG1 5.50 1.00E+00#139hb2 upfld stronger 139 LEU HG 140 VAL QG1 5.50 1.00E+00 #140 VAL HN 138 ILE HB 6.00 1.00E+00#v.w 140 VAL HN 138 ILE QG2 3.80 1.00E+00#overlap w/ 139hg #140 VAL HN 153 VAL QQG 7.50 1.00E+00 # v.w,SD 140 VAL HN 139 LEU HG 3.30 1.00E+00#overlap w/ 138qg2 #140 VAL HN 139 LEU QD2 5.50 1.00E+00#overlap w/ 140qg2 140 VAL HN 139 LEU HB2 5.00 1.00E+00 # stronger to 139hb2 #140 VAL HN 139 LEU HB3 5.00 1.00E+00 # stronger to hb2 141 GLU HN 144 GLN HG2 5.00 1.00E+00 # r/s? 141 GLU HN 140 VAL QG2 3.20 1.00E+00 #141 GLU HN 140 VAL QG1 3.80 1.00E+00 #141 GLU HN 140 VAL HB 3.30 1.00E+00 141 GLU HN 144 GLN HE22 5.00 1.00E+00 141 GLU HN 144 GLN HE21 5.00 1.00E+00 143 GLY HN 92 TYR HE2 5.00 1.00E+00 #143 GLY HN 90 THR QG2 5.50 1.00E+00 143 GLY HN 142 SER HB2 5.00 1.00E+00 #stronger to 142hb2 downfld 143 GLY HN 142 SER HB3 5.00 1.00E+00 #stronger to 142hb2 downfld 143 GLY HA1 90 THR QG2 3.20 1.00E+00 # ha1 stronger #143 GLY HA2 90 THR QG2 3.80 1.00E+00 # ha1 stronger #144 GLN HN 91 PHE HB3 6.00 1.00E+00 #144 GLN HN 91 PHE HB2 5.00 1.00E+00 # overlap w/ 144hn-143ha, could be stronger than to hb3 144 GLN HN 145 PRO HD3 5.00 1.00E+00 # stronger to hd3 144 GLN HN 145 PRO HD2 5.00 1.00E+00 # stronger to hd3 144 GLN HN 90 THR QG2 5.50 1.00E+00 144 GLN HN 140 VAL QG2 5.50 1.00E+00 #145 PRO HA 90 THR HB 5.00 1.00E+00#SD? 145 PRO HA 90 THR QG2 3.80 1.00E+00 145 PRO HA 146 VAL QQG 4.80 1.00E+00 #146 VAL HN 90 THR QG2 6.50 1.00E+00 # v.w #146 VAL HN 118 VAL QG1 6.50 1.00E+00 # v.w,too far #146 VAL HA 147 GLU H1 5.00 1.00E+00 # check #146 VAL HA 147 GLU H2 5.00 1.00E+00 # check #146 VAL HA 140 VAL QG1 6.50 1.00E+00 # weaker than to 140qg2, SD? #146 VAL HA 140 VAL QG2 6.50 1.00E+00 147 GLU HN 146 VAL HB 2.70 1.00E+00 147 GLU HN 146 VAL QQG 4.20 1.00E+00 #147 GLU HN 150 GLU QB 5.80 1.00E+00 147 GLU HN 150 GLU QG 4.10 1.00E+00 #147 GLU HA 88 VAL HB 5.00 1.00E+00#SD? #147 GLU HA 88 VAL QG1 3.80 1.00E+00 147 GLU HA 88 VAL QG2 3.80 1.00E+00#stronger to 88qg2 #147 GLU HA 146 VAL QQG 4.20 1.00E+00#overlap with 130ha-111qqg,check? #148 PHE HN 88 VAL HB 5.00 1.00E+00 #148 PHE HN 88 VAL QG1 5.50 1.00E+00 148 PHE HN 88 VAL QG2 3.20 1.00E+00 148 PHE HA 88 VAL QG2 5.50 1.00E+00 148 PHE HB2 88 VAL QG2 5.50 1.00E+00 # 148hb2 stronger #148 PHE HB3 88 VAL QG2 5.50 1.00E+00 # 148hb2 stronger #149 ASP HN 85 SER QB 6.80 1.00E+00#v.w 149 ASP HN 148 PHE HB2 5.00 1.00E+00 149 ASP HN 148 PHE HB3 5.00 1.00E+00 #149 ASP HN 84 ARG HB2 5.00 1.00E+00 #149 ASP HN 84 ARG HB3 5.00 1.00E+00 # r/s check, stronger to hb3 upfld #149 ASP HN 84 ARG QG 6.80 1.00E+00 #v.w 149 ASP HA 84 ARG HD2 5.00 1.00E+00 # r/s, downfld stronger 149 ASP HA 84 ARG HD3 5.00 1.00E+00 # r/s? #149 ASP HA 84 ARG HB2 3.30 1.00E+00 # stronger to hb3 upfld,r/s? 149 ASP HA 84 ARG HB3 3.30 1.00E+00 # stronger to hb3,r/s? #150 GLU HN 84 ARG HB2 6.00 1.00E+00 # 150 GLU HN 84 ARG HB3 5.00 1.00E+00 # v.w,stronger to hb3 #150 GLU HN 84 ARG QG 5.80 1.00E+00 # overlap w/ 152qd2 #150 GLU HN 152 LEU QD1 6.50 1.00E+00 # v.w,weaker than to 152qd2 #150 GLU HN 85 SER QB 4.10 1.00E+00 # overlap with 86.hd,weaker than to 85ha 150 GLU HN 149 ASP HB2 5.00 1.00E+00 # stronger to hb2 #150 GLU HN 149 ASP HB3 6.00 1.00E+00 # v.w #151 PRO HA 82 ILE QG2 5.50 1.00E+00#check,looks stronger 151 PRO QB 82 ILE QG2 4.60 1.00E+00#check,overlap w/ 151qb-139qd1 ##151 PRO HA 82 ILE QD1 5.50 1.00E+00#SD? #151 PRO HA 84 ARG HB2 5.00 1.00E+00 #r/s?,stronger to 84hb2 downfld #151 PRO HA 84 ARG HB3 5.00 1.00E+00 #r/s? 151 PRO HA 84 ARG QG 4.10 1.00E+00 151 PRO QB 139 LEU QD1 4.00 1.00E+00 #overlap with 151qb-82qg2 #151 PRO QB 82 ILE QD1 6.30 1.00E+00 151 PRO HG2 139 LEU QD1 3.80 1.00E+00 # could be 151hb3,check 152 LEU HN 83 VAL QG1 5.50 1.00E+00 #v.w,r/s?downfld,83qg2 overlap w/ 152h 152 LEU HN 82 ILE QG2 5.50 1.00E+00#82qg2 overlap w/ 139qd1 152 LEU HA 140 VAL QG1 3.20 1.00E+00#140qg2 overlap w/ 152h 140 VAL QG1 152 LEU QD2 4.30 1.00E+00 152 LEU HA 139 LEU QD1 5.50 1.00E+00 152 LEU HA 139 LEU HG 5.00 1.00E+00 153 VAL HN 82 ILE QG2 5.50 1.00E+00 #153 VAL HN 153 VAL HB 2.70 1.00E+00 #153 VAL HN 153 VAL QG1 3.80 1.00E+00 153 VAL HN 153 VAL QG2 3.80 1.00E+00#stronger to qg2 upfld 153 VAL HN 83 VAL HB 5.00 1.00E+00#looks stronger 153 VAL HA 139 LEU HG 5.00 1.00E+00 # 153ha under h2o, could be stronger 154 VAL HN 136 LYS HB2 5.00 1.00E+00 # r/s? 154 VAL HN 137 ALA QB 5.50 1.00E+00 154 VAL HN 153 VAL QG1 3.20 1.00E+00 #154 VAL HN 153 VAL QG2 3.80 1.00E+00 154 VAL HN 139 LEU QD1 5.50 1.00E+00 154 VAL HA 153 VAL QG1 5.50 1.00E+00 154 VAL HA 155 ILE HB 5.00 1.00E+00 154 VAL HA 82 ILE QG2 5.50 1.00E+00 154 VAL HA 82 ILE QD1 5.50 1.00E+00 # v.w,check 155 ILE HN 81 HIS HB3 5.00 1.00E+00 #stronger to 81hb3 #155 ILE HN 81 HIS HB2 5.00 1.00E+00 155 ILE HN 154 VAL HB 5.00 1.00E+00 #155 ILE HN 153 VAL QQG 7.50 1.00E+00#v.w 156 GLU HN 134 THR HB 5.00 1.00E+00 #156 GLU HN 134 THR QG2 6.50 1.00E+00#v.w #156 GLU HN 136 LYS QG/D 5.80 1.00E+00 # check #156 GLU HN 155 ILE HB 3.30 1.00E+00#sequential
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