# Peaks assigned by AutoStructure # number of intra-residue assignments: 64 peak: 1 (hx1)8.26 (hx2)0.83 (x1)126.1 4.61056e+06 (label)?-? atom: 30 6L-H N 8.25 ambi=1 { N:126 } atom: 36 6L-QD D 0.85 ambi=2 { CD1:23.8 CD2:25.1 } PDB peak: 6 (hx1)8.11 (hx2)0.74 (x1)124.2 5.92019e+06 (label)?-? atom: 293 47L-H N 8.09 ambi=1 { N:124.1 } atom: 299 47L-HD1 D1 0.74 ambi=2 { CD1:25 } PDB peak: 6 (hx1)8.11 (hx2)0.74 (x1)124.2 5.92019e+06 (label)?-? atom: 293 47L-H N 8.09 ambi=1 { N:124.1 } atom: 300 47L-HD2 D2 0.71 ambi=2 { CD2:26.1 } PDB peak: 24 (hx1)8.02 (hx2)0.83 (x1)123.3 7.89089e+06 (label)?-? atom: 21 5V-H N 8.01 ambi=1 { N:123.2 } atom: 28 5V-QG G 0.825 ambi=2 { CG1:20.5 CG2:20.9 } PDB peak: 36 (hx1)7.9 (hx2)0.94 (x1)122 2.53106e+06 (label)?-? atom: 393 64L-H N 7.89 ambi=1 { N:122 } atom: 399 64L-HD1 D1 0.95 ambi=2 { CD1:23.5 } PDB peak: 46 (hx1)8.53 (hx2)6.93 (x1)121.5 1.01219e+06 (label)?-? atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } atom: 134 22Q-HE21 E2 6.96 ambi=2 { NE2:111.1 } PDB peak: 49 (hx1)8.54 (hx2)7.28 (x1)121.5 491790 (label)?-? atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } atom: 135 22Q-HE22 E2 7.27 ambi=2 { NE2:111.1 } AMBI PDB peak: 53 (hx1)8.6 (hx2)1.07 (x1)121.4 1.50433e+06 (label)?-? atom: 350 57L-H N 8.59 ambi=1 { N:121.3 } atom: 356 57L-HD1 D1 1.08 ambi=2 { CD1:23.1 } Unique PDB peak: 54 (hx1)8.6 (hx2)0.73 (x1)121.4 1.98557e+06 (label)?-? atom: 350 57L-H N 8.59 ambi=1 { N:121.3 } atom: 357 57L-HD2 D2 0.74 ambi=2 { CD2:26 } PDB peak: 56 (hx1)8.44 (hx2)7.49 (x1)120.4 1.01048e+06 (label)?-? atom: 112 19N-H N 8.43 ambi=1 { N:120.4 } atom: 116 19N-HD21 D2 7.48 ambi=2 { ND2:110.4 } PDB peak: 58 (hx1)8.44 (hx2)6.93 (x1)120.4 1.50262e+06 (label)?-? atom: 112 19N-H N 8.43 ambi=1 { N:120.4 } atom: 117 19N-HD22 D2 6.91 ambi=2 { ND2:110.4 } PDB peak: 62 (hx1)7.87 (hx2)6.88 (x1)120.4 635565 (label)?-? atom: 324 53Q-H N 7.85 ambi=1 { N:120.3 } atom: 329 53Q-HE22 E2 6.86 ambi=2 { NE2:114.4 } PDB peak: 72 (hx1)8.51 (hx2)8.23 (x1)119.6 1.0144e+07 (label)?-? atom: 242 39Q-H N 8.5 ambi=1 { N:119.6 } atom: 247 39Q-HE22 E2 8.25 ambi=2 { NE2:113 } PDB peak: 75 (hx1)8.42 (hx2)0.5 (x1)119.5 1.58899e+06 (label)?-? atom: 174 29I-H N 8.41 ambi=1 { N:119.5 } atom: 179 29I-HD1 D1 0.47 ambi=1 { CD1:12.4 } PDB peak: 79 (hx1)8.42 (hx2)7.89 (x1)119.5 6.66925e+06 (label)?-? atom: 280 45Q-H N 8.4 ambi=1 { N:119.2 } atom: 284 45Q-HE21 E2 7.86 ambi=2 { NE2:116.6 } PDB peak: 102 (hx1)8.55 (hx2)7.51 (x1)119 1.62954e+06 (label)?-? atom: 224 36N-H N 8.54 ambi=1 { N:119 } atom: 229 36N-HD22 D2 7.51 ambi=2 { ND2:112.2 } PDB peak: 104 (hx1)8.55 (hx2)7.06 (x1)119 1.86719e+06 (label)?-? atom: 224 36N-H N 8.54 ambi=1 { N:119 } atom: 228 36N-HD21 D2 7.05 ambi=2 { ND2:112.2 } PDB peak: 109 (hx1)8.15 (hx2)7.49 (x1)118.9 846018 (label)?-? atom: 94 16N-H N 8.13 ambi=1 { N:118.9 } atom: 98 16N-HD21 D2 7.5 ambi=2 { ND2:112.7 } PDB peak: 116 (hx1)7.86 (hx2)0.71 (x1)118.3 1.55594e+07 (label)?-? atom: 80 14V-H N 7.85 ambi=1 { N:118.2 } atom: 86 14V-HG2 G2 0.7 ambi=2 { QCG:20.5 } PDB peak: 116 (hx1)7.86 (hx2)0.71 (x1)118.3 1.55594e+07 (label)?-? atom: 80 14V-H N 7.85 ambi=1 { N:118.2 } atom: 87 14V-HG2 G2 0.73 ambi=2 { QCG:20.5 } PDB peak: 125 (hx1)8.41 (hx2)0.85 (x1)118.6 1.81267e+06 (label)?-? atom: 359 58L-H N 8.4 ambi=1 { N:118.5 } atom: 365 58L-QD D 0.885 ambi=2 { CD1:23.5 CD2:24.4 } PDB peak: 140 (hx1)7.93 (hx2)7.8 (x1)118.4 2.86162e+06 (label)?-? atom: 342 56N-H N 7.91 ambi=1 { N:118.4 } atom: 346 56N-HD21 D2 7.77 ambi=2 { ND2:113.1 } Unique PDB peak: 141 (hx1)7.92 (hx2)7.03 (x1)118.5 756289 (label)?-? atom: 342 56N-H N 7.91 ambi=1 { N:118.4 } atom: 347 56N-HD22 D2 7.01 ambi=2 { ND2:113.1 } PDB peak: 161 (hx1)8.3 (hx2)7.09 (x1)117.5 634947 (label)?-? atom: 146 24N-H N 8.29 ambi=1 { N:117.4 } atom: 151 24N-HD22 D2 7.07 ambi=2 { ND2:112.7 } PDB peak: 168 (hx1)6.49 (hx2)0.85 (x1)117.3 2.65384e+06 (label)?-? atom: 215 35L-H N 6.48 ambi=1 { N:117.2 } atom: 221 35L-HD1 D1 0.84 ambi=2 { CD1:22.1 } PDB peak: 180 (hx1)7.87 (hx2)6.96 (x1)116.6 2.98889e+07 (label)?-? atom: 284 45Q-HE21 E2 7.86 ambi=2 { NE2:116.6 } atom: 285 45Q-HE22 E2 6.95 ambi=2 { NE2:116.6 } PDB EXPECT peak: 181 (hx1)6.96 (hx2)7.87 (x1)116.6 2.24515e+07 (label)?-? atom: 285 45Q-HE22 E2 6.95 ambi=2 { NE2:116.6 } atom: 284 45Q-HE21 E2 7.86 ambi=2 { NE2:116.6 } PDB EXPECT peak: 189 (hx1)7.95 (hx2)6.86 (x1)116.3 1.13623e+07 (label)?-? atom: 406 65N-HD21 D2 7.94 ambi=2 { ND2:116.3 } atom: 407 65N-HD22 D2 6.85 ambi=2 { ND2:116.3 } PDB EXPECT peak: 192 (hx1)6.86 (hx2)7.95 (x1)116.3 8.65658e+06 (label)?-? atom: 407 65N-HD22 D2 6.85 ambi=2 { ND2:116.3 } atom: 406 65N-HD21 D2 7.94 ambi=2 { ND2:116.3 } PDB EXPECT peak: 204 (hx1)8.46 (hx2)7.03 (x1)114.8 838619 (label)?-? atom: 255 41N-H N 8.45 ambi=1 { N:114.8 } atom: 260 41N-HD22 D2 7.01 ambi=2 { ND2:112.5 } PDB peak: 205 (hx1)8.46 (hx2)7.66 (x1)114.9 1.41874e+06 (label)?-? atom: 255 41N-H N 8.45 ambi=1 { N:114.8 } atom: 259 41N-HD21 D2 7.64 ambi=2 { ND2:112.5 } PDB peak: 213 (hx1)7.46 (hx2)6.96 (x1)114.9 1.26334e+07 (label)?-? atom: 212 34N-HD22 D2 7.44 ambi=2 { ND2:114.9 } atom: 211 34N-HD21 D2 6.96 ambi=2 { ND2:114.9 } PDB EXPECT peak: 215 (hx1)7.46 (hx2)8.9 (x1)114.8 612720 (label)?-? atom: 212 34N-HD22 D2 7.44 ambi=2 { ND2:114.9 } atom: 207 34N-H N 8.89 ambi=1 { N:113.6 } Unique PDB peak: 216 (hx1)6.97 (hx2)8.9 (x1)114.9 664647 (label)?-? atom: 211 34N-HD21 D2 6.96 ambi=2 { ND2:114.9 } atom: 207 34N-H N 8.89 ambi=1 { N:113.6 } Unique PDB peak: 218 (hx1)6.96 (hx2)7.46 (x1)114.9 1.29391e+07 (label)?-? atom: 211 34N-HD21 D2 6.96 ambi=2 { ND2:114.9 } atom: 212 34N-HD22 D2 7.44 ambi=2 { ND2:114.9 } PDB EXPECT peak: 219 (hx1)7.6 (hx2)6.87 (x1)114.4 3.58e+07 (label)?-? atom: 328 53Q-HE21 E2 7.59 ambi=2 { NE2:114.4 } atom: 329 53Q-HE22 E2 6.86 ambi=2 { NE2:114.4 } PDB EXPECT peak: 221 (hx1)6.87 (hx2)7.59 (x1)114.4 3.26298e+07 (label)?-? atom: 329 53Q-HE22 E2 6.86 ambi=2 { NE2:114.4 } atom: 328 53Q-HE21 E2 7.59 ambi=2 { NE2:114.4 } PDB EXPECT peak: 226 (hx1)8.9 (hx2)7.46 (x1)113.6 1.60006e+06 (label)?-? atom: 207 34N-H N 8.89 ambi=1 { N:113.6 } atom: 212 34N-HD22 D2 7.44 ambi=2 { ND2:114.9 } PDB peak: 231 (hx1)7.78 (hx2)7.02 (x1)113.1 3.15678e+07 (label)?-? atom: 346 56N-HD21 D2 7.77 ambi=2 { ND2:113.1 } atom: 347 56N-HD22 D2 7.01 ambi=2 { ND2:113.1 } PDB EXPECT peak: 232 (hx1)7.02 (hx2)7.77 (x1)113.1 2.75298e+07 (label)?-? atom: 347 56N-HD22 D2 7.01 ambi=2 { ND2:113.1 } atom: 346 56N-HD21 D2 7.77 ambi=2 { ND2:113.1 } PDB EXPECT peak: 235 (hx1)8.26 (hx2)7.68 (x1)113 8.90569e+06 (label)?-? atom: 247 39Q-HE22 E2 8.25 ambi=2 { NE2:113 } atom: 246 39Q-HE21 E2 7.67 ambi=2 { NE2:113 } PDB EXPECT peak: 240 (hx1)7.68 (hx2)8.27 (x1)113 1.09221e+07 (label)?-? atom: 246 39Q-HE21 E2 7.67 ambi=2 { NE2:113 } atom: 247 39Q-HE22 E2 8.25 ambi=2 { NE2:113 } PDB EXPECT peak: 242 (hx1)7.61 (hx2)6.91 (x1)112.9 3.80065e+07 (label)?-? atom: 44 7N-HD22 D2 7.6 ambi=2 { ND2:112.9 } atom: 43 7N-HD21 D2 6.9 ambi=2 { ND2:112.9 } PDB EXPECT peak: 244 (hx1)6.91 (hx2)7.6 (x1)112.9 3.15218e+07 (label)?-? atom: 43 7N-HD21 D2 6.9 ambi=2 { ND2:112.9 } atom: 44 7N-HD22 D2 7.6 ambi=2 { ND2:112.9 } PDB EXPECT peak: 245 (hx1)6.83 (hx2)7.57 (x1)112.7 3.03066e+07 (label)?-? atom: 57 9Q-HE22 E2 6.86 ambi=2 { NE2:112.8 } atom: 56 9Q-HE21 E2 7.56 ambi=2 { NE2:112.8 } PDB EXPECT peak: 246 (hx1)7.75 (hx2)7.08 (x1)112.7 2.80107e+07 (label)?-? atom: 150 24N-HD21 D2 7.74 ambi=2 { ND2:112.7 } atom: 151 24N-HD22 D2 7.07 ambi=2 { ND2:112.7 } PDB EXPECT peak: 247 (hx1)7.57 (hx2)6.84 (x1)112.7 3.87776e+07 (label)?-? atom: 56 9Q-HE21 E2 7.56 ambi=2 { NE2:112.8 } atom: 57 9Q-HE22 E2 6.86 ambi=2 { NE2:112.8 } PDB EXPECT peak: 248 (hx1)7.08 (hx2)7.75 (x1)112.7 2.07688e+07 (label)?-? atom: 151 24N-HD22 D2 7.07 ambi=2 { ND2:112.7 } atom: 150 24N-HD21 D2 7.74 ambi=2 { ND2:112.7 } PDB EXPECT peak: 251 (hx1)7.65 (hx2)7.02 (x1)112.5 2.70321e+07 (label)?-? atom: 259 41N-HD21 D2 7.64 ambi=2 { ND2:112.5 } atom: 260 41N-HD22 D2 7.01 ambi=2 { ND2:112.5 } PDB EXPECT peak: 252 (hx1)7.02 (hx2)7.66 (x1)112.5 2.16775e+07 (label)?-? atom: 260 41N-HD22 D2 7.01 ambi=2 { ND2:112.5 } atom: 259 41N-HD21 D2 7.64 ambi=2 { ND2:112.5 } PDB EXPECT peak: 254 (hx1)7.52 (hx2)8.54 (x1)112.1 771656 (label)?-? atom: 229 36N-HD22 D2 7.51 ambi=2 { ND2:112.2 } atom: 224 36N-H N 8.54 ambi=1 { N:119 } PDB peak: 256 (hx1)7.52 (hx2)7.05 (x1)112.2 1.31224e+07 (label)?-? atom: 229 36N-HD22 D2 7.51 ambi=2 { ND2:112.2 } atom: 228 36N-HD21 D2 7.05 ambi=2 { ND2:112.2 } PDB EXPECT peak: 257 (hx1)7.06 (hx2)7.52 (x1)112.1 1.19515e+07 (label)?-? atom: 228 36N-HD21 D2 7.05 ambi=2 { ND2:112.2 } atom: 229 36N-HD22 D2 7.51 ambi=2 { ND2:112.2 } PDB EXPECT peak: 258 (hx1)7.05 (hx2)8.54 (x1)112.1 759567 (label)?-? atom: 228 36N-HD21 D2 7.05 ambi=2 { ND2:112.2 } atom: 224 36N-H N 8.54 ambi=1 { N:119 } PDB peak: 260 (hx1)7.24 (hx2)6.89 (x1)111.9 2.28888e+07 (label)?-? atom: 143 23Q-HE22 E2 7.24 ambi=2 { NE2:111.9 } atom: 142 23Q-HE21 E2 6.88 ambi=2 { NE2:111.9 } PDB EXPECT peak: 262 (hx1)6.89 (hx2)7.25 (x1)111.9 1.8545e+07 (label)?-? atom: 142 23Q-HE21 E2 6.88 ambi=2 { NE2:111.9 } atom: 143 23Q-HE22 E2 7.24 ambi=2 { NE2:111.9 } PDB EXPECT peak: 269 (hx1)8.77 (hx2)7.28 (x1)111.2 7.89689e+06 (label)?-? atom: 424 68Q-HE21 E2 8.75 ambi=2 { NE2:111.2 } atom: 425 68Q-HE22 E2 7.27 ambi=2 { NE2:111.2 } PDB EXPECT peak: 275 (hx1)7.27 (hx2)6.96 (x1)111 1.00799e+07 (label)?-? atom: 135 22Q-HE22 E2 7.27 ambi=2 { NE2:111.1 } atom: 134 22Q-HE21 E2 6.96 ambi=2 { NE2:111.1 } PDB EXPECT peak: 277 (hx1)6.97 (hx2)7.27 (x1)111.1 8.4865e+06 (label)?-? atom: 134 22Q-HE21 E2 6.96 ambi=2 { NE2:111.1 } atom: 135 22Q-HE22 E2 7.27 ambi=2 { NE2:111.1 } PDB EXPECT peak: 278 (hx1)7.49 (hx2)6.92 (x1)110.3 1.42232e+07 (label)?-? atom: 116 19N-HD21 D2 7.48 ambi=2 { ND2:110.4 } atom: 117 19N-HD22 D2 6.91 ambi=2 { ND2:110.4 } PDB EXPECT peak: 279 (hx1)6.92 (hx2)7.5 (x1)110.3 1.11474e+07 (label)?-? atom: 117 19N-HD22 D2 6.91 ambi=2 { ND2:110.4 } atom: 116 19N-HD21 D2 7.48 ambi=2 { ND2:110.4 } PDB EXPECT peak: 281 (hx1)7.2 (hx2)0.83 (x1)124.3 2.68176e+06 (label)?-? atom: 195 32L-H N 7.19 ambi=1 { N:124.2 } atom: 201 32L-HD1 D1 0.82 ambi=2 { CD1:23.1 } PDB peak: 282 (hx1)7.2 (hx2)0.63 (x1)124.3 2.14601e+06 (label)?-? atom: 195 32L-H N 7.19 ambi=1 { N:124.2 } atom: 202 32L-HD2 D2 0.63 ambi=2 { CD2:27.1 } PDB peak: 283 (hx1)7.28 (hx2)8.77 (x1)111.2 1.04172e+07 (label)?-? atom: 425 68Q-HE22 E2 7.27 ambi=2 { NE2:111.2 } atom: 424 68Q-HE21 E2 8.75 ambi=2 { NE2:111.2 } PDB EXPECT # number of interresidue[(i-j)=1] assignments: 103 peak: 1 (hx1)8.26 (hx2)0.83 (x1)126.1 4.61056e+06 (label)?-? atom: 30 6L-H N 8.25 ambi=1 { N:126 } atom: 28 5V-QG G 0.825 ambi=2 { CG1:20.5 CG2:20.9 } PDB peak: 3 (hx1)8.26 (hx2)7.99 (x1)126.1 1.77996e+06 (label)?-? atom: 30 6L-H N 8.25 ambi=1 { N:126 } atom: 21 5V-H N 8.01 ambi=1 { N:123.2 } PDB EXPECT peak: 4 (hx1)8.27 (hx2)8.06 (x1)124.3 5.24661e+06 (label)?-? atom: 16 4F-H N 8.25 ambi=1 { N:124.2 } atom: 9 3I-H N 8.05 ambi=1 { N:120 } PDB EXPECT peak: 8 (hx1)7.09 (hx2)7.52 (x1)124.3 9.91678e+06 (label)?-? atom: 428 69A-H N 7.08 ambi=1 { N:124.2 } atom: 420 68Q-H N 7.51 ambi=1 { N:114.8 } PDB EXPECT peak: 10 (hx1)8.22 (hx2)0.83 (x1)123.9 811616 (label)?-? atom: 16 4F-H N 8.25 ambi=1 { N:124.2 } atom: 28 5V-QG G 0.825 ambi=2 { CG1:20.5 CG2:20.9 } PDB peak: 11 (hx1)8.22 (hx2)8.46 (x1)123.9 1.7818e+06 (label)?-? atom: 47 8A-H N 8.22 ambi=1 { N:124 } atom: 39 7N-H N 8.43 ambi=1 { N:119.5 } PDB EXPECT peak: 12 (hx1)8.46 (hx2)8.07 (x1)123.9 6.36372e+06 (label)?-? atom: 378 61A-H N 8.45 ambi=1 { N:123.8 } atom: 373 60E-H N 8.06 ambi=1 { N:119.2 } PDB EXPECT peak: 17 (hx1)8.29 (hx2)0.71 (x1)123.9 1.41289e+06 (label)?-? atom: 75 13A-H N 8.28 ambi=1 { N:123.8 } atom: 86 14V-HG2 G2 0.7 ambi=2 { QCG:20.5 } PDB peak: 17 (hx1)8.29 (hx2)0.71 (x1)123.9 1.41289e+06 (label)?-? atom: 75 13A-H N 8.28 ambi=1 { N:123.8 } atom: 87 14V-HG2 G2 0.73 ambi=2 { QCG:20.5 } PDB peak: 18 (hx1)8.29 (hx2)7.87 (x1)123.9 6.66056e+06 (label)?-? atom: 75 13A-H N 8.28 ambi=1 { N:123.8 } atom: 80 14V-H N 7.85 ambi=1 { N:118.2 } PDB EXPECT peak: 19 (hx1)8.29 (hx2)8.55 (x1)123.8 6.13374e+06 (label)?-? atom: 75 13A-H N 8.28 ambi=1 { N:123.8 } atom: 70 12E-H N 8.54 ambi=1 { N:122.1 } PDB EXPECT SYMPdb peak: 20 (hx1)8.01 (hx2)8.24 (x1)123 1.07217e+07 (label)?-? atom: 415 67A-H N 8 ambi=1 { N:122.7 } atom: 410 66D-H N 8.24 ambi=1 { N:118.6 } PDB EXPECT peak: 20 (hx1)8.01 (hx2)8.24 (x1)123 1.07217e+07 (label)?-? atom: 21 5V-H N 8.01 ambi=1 { N:123.2 } atom: 16 4F-H N 8.25 ambi=1 { N:124.2 } PDB EXPECT peak: 20 (hx1)8.01 (hx2)8.24 (x1)123 1.07217e+07 (label)?-? atom: 21 5V-H N 8.01 ambi=1 { N:123.2 } atom: 30 6L-H N 8.25 ambi=1 { N:126 } PDB EXPECT peak: 22 (hx1)8.01 (hx2)7.53 (x1)122.8 6.88556e+06 (label)?-? atom: 415 67A-H N 8 ambi=1 { N:122.7 } atom: 420 68Q-H N 7.51 ambi=1 { N:114.8 } PDB EXPECT peak: 24 (hx1)8.02 (hx2)0.83 (x1)123.3 7.89089e+06 (label)?-? atom: 21 5V-H N 8.01 ambi=1 { N:123.2 } atom: 36 6L-QD D 0.85 ambi=2 { CD1:23.8 CD2:25.1 } PDB peak: 25 (hx1)7.85 (hx2)8.47 (x1)123 6.4852e+06 (label)?-? atom: 263 42A-H N 7.84 ambi=1 { N:123 } atom: 255 41N-H N 8.45 ambi=1 { N:114.8 } PDB EXPECT peak: 27 (hx1)8.48 (hx2)7.92 (x1)122.9 1.1077e+07 (label)?-? atom: 337 55A-H N 8.47 ambi=1 { N:122.8 } atom: 342 56N-H N 7.91 ambi=1 { N:118.4 } PDB EXPECT peak: 28 (hx1)8.48 (hx2)7.76 (x1)122.9 5.75707e+06 (label)?-? atom: 337 55A-H N 8.47 ambi=1 { N:122.8 } atom: 332 54S-H N 7.76 ambi=1 { N:115.3 } PDB EXPECT peak: 28 (hx1)8.48 (hx2)7.76 (x1)122.9 5.75707e+06 (label)?-? atom: 337 55A-H N 8.47 ambi=1 { N:122.8 } atom: 346 56N-HD21 D2 7.77 ambi=2 { ND2:113.1 } PDB peak: 32 (hx1)7.9 (hx2)8.54 (x1)122 1.10499e+07 (label)?-? atom: 393 64L-H N 7.89 ambi=1 { N:122 } atom: 402 65N-H N 8.54 ambi=1 { N:116.7 } PDB EXPECT peak: 33 (hx1)7.89 (hx2)8.31 (x1)122.2 6.45252e+06 (label)?-? atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } atom: 146 24N-H N 8.29 ambi=1 { N:117.4 } PDB EXPECT peak: 34 (hx1)7.88 (hx2)8.13 (x1)122.2 6.09349e+06 (label)?-? atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } atom: 159 26F-H N 8.13 ambi=1 { N:117.8 } PDB EXPECT peak: 35 (hx1)7.9 (hx2)7.68 (x1)122 8.75963e+06 (label)?-? atom: 393 64L-H N 7.89 ambi=1 { N:122 } atom: 388 63K-H N 7.66 ambi=1 { N:119.9 } PDB EXPECT peak: 39 (hx1)8.56 (hx2)8.29 (x1)122.1 6.55132e+06 (label)?-? atom: 70 12E-H N 8.54 ambi=1 { N:122.1 } atom: 75 13A-H N 8.28 ambi=1 { N:123.8 } PDB EXPECT SYMPdb peak: 41 (hx1)8.02 (hx2)7.88 (x1)122.1 8.49601e+06 (label)?-? atom: 89 15D-H N 8 ambi=1 { N:122 } atom: 80 14V-H N 7.85 ambi=1 { N:118.2 } PDB EXPECT peak: 42 (hx1)8.02 (hx2)0.72 (x1)122.1 5.42518e+06 (label)?-? atom: 89 15D-H N 8 ambi=1 { N:122 } atom: 86 14V-HG2 G2 0.7 ambi=2 { QCG:20.5 } PDB peak: 42 (hx1)8.02 (hx2)0.72 (x1)122.1 5.42518e+06 (label)?-? atom: 89 15D-H N 8 ambi=1 { N:122 } atom: 87 14V-HG2 G2 0.73 ambi=2 { QCG:20.5 } PDB peak: 43 (hx1)8.53 (hx2)8.76 (x1)121.5 7.27661e+06 (label)?-? atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } atom: 138 23Q-H N 8.75 ambi=1 { N:118.8 } PDB EXPECT peak: 45 (hx1)8.53 (hx2)8.24 (x1)121.4 1.09728e+07 (label)?-? atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } atom: 125 21E-H N 8.22 ambi=1 { N:119.5 } PDB EXPECT peak: 50 (hx1)8.6 (hx2)8.43 (x1)121.4 7.2058e+06 (label)?-? atom: 350 57L-H N 8.59 ambi=1 { N:121.3 } atom: 359 58L-H N 8.4 ambi=1 { N:118.5 } PDB EXPECT peak: 51 (hx1)8.6 (hx2)7.93 (x1)121.4 1.10081e+07 (label)?-? atom: 350 57L-H N 8.59 ambi=1 { N:121.3 } atom: 342 56N-H N 7.91 ambi=1 { N:118.4 } PDB EXPECT peak: 55 (hx1)8.45 (hx2)7.89 (x1)120.4 2.13676e+06 (label)?-? atom: 112 19N-H N 8.43 ambi=1 { N:120.4 } atom: 107 18F-H N 7.87 ambi=1 { N:118.8 } PDB EXPECT peak: 64 (hx1)8.07 (hx2)8.27 (x1)119.8 5.6342e+06 (label)?-? atom: 9 3I-H N 8.05 ambi=1 { N:120 } atom: 16 4F-H N 8.25 ambi=1 { N:124.2 } PDB EXPECT peak: 65 (hx1)7.67 (hx2)8.48 (x1)119.9 9.93985e+06 (label)?-? atom: 388 63K-H N 7.66 ambi=1 { N:119.9 } atom: 383 62K-H N 8.47 ambi=1 { N:117.9 } PDB EXPECT peak: 66 (hx1)7.68 (hx2)7.89 (x1)119.9 7.76937e+06 (label)?-? atom: 388 63K-H N 7.66 ambi=1 { N:119.9 } atom: 393 64L-H N 7.89 ambi=1 { N:122 } PDB EXPECT peak: 72 (hx1)8.51 (hx2)8.23 (x1)119.6 1.0144e+07 (label)?-? atom: 242 39Q-H N 8.5 ambi=1 { N:119.6 } atom: 237 38E-H N 8.23 ambi=1 { N:119.6 } PDB EXPECT peak: 73 (hx1)8.42 (hx2)0.86 (x1)119.6 2.88888e+06 (label)?-? atom: 39 7N-H N 8.43 ambi=1 { N:119.5 } atom: 36 6L-QD D 0.85 ambi=2 { CD1:23.8 CD2:25.1 } PDB peak: 77 (hx1)8.41 (hx2)8.26 (x1)119.3 7.24276e+06 (label)?-? atom: 280 45Q-H N 8.4 ambi=1 { N:119.2 } atom: 273 44I-H N 8.24 ambi=1 { N:118.1 } PDB EXPECT peak: 78 (hx1)8.41 (hx2)8.07 (x1)119.2 8.49576e+06 (label)?-? atom: 280 45Q-H N 8.4 ambi=1 { N:119.2 } atom: 288 46S-H N 8.05 ambi=1 { N:114.9 } PDB EXPECT peak: 79 (hx1)8.42 (hx2)7.89 (x1)119.5 6.66925e+06 (label)?-? atom: 174 29I-H N 8.41 ambi=1 { N:119.5 } atom: 181 30L-H N 7.88 ambi=1 { N:117.4 } PDB EXPECT peak: 81 (hx1)8.41 (hx2)8.25 (x1)119.5 7.24276e+06 (label)?-? atom: 39 7N-H N 8.43 ambi=1 { N:119.5 } atom: 30 6L-H N 8.25 ambi=1 { N:126 } PDB EXPECT peak: 82 (hx1)8.45 (hx2)8.23 (x1)119.5 3.05578e+06 (label)?-? atom: 39 7N-H N 8.43 ambi=1 { N:119.5 } atom: 47 8A-H N 8.22 ambi=1 { N:124 } EXPECT peak: 83 (hx1)8.23 (hx2)8.54 (x1)119.6 1.90162e+07 (label)?-? atom: 125 21E-H N 8.22 ambi=1 { N:119.5 } atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } PDB EXPECT peak: 85 (hx1)8.22 (hx2)7.9 (x1)119.4 1.11696e+07 (label)?-? atom: 102 17K-H N 8.21 ambi=1 { N:119.4 } atom: 107 18F-H N 7.87 ambi=1 { N:118.8 } PDB EXPECT peak: 86 (hx1)8.23 (hx2)7.5 (x1)119.5 1.25223e+06 (label)?-? atom: 102 17K-H N 8.21 ambi=1 { N:119.4 } atom: 98 16N-HD21 D2 7.5 ambi=2 { ND2:112.7 } PDB peak: 91 (hx1)8.07 (hx2)7.6 (x1)119.3 8.37268e+06 (label)?-? atom: 373 60E-H N 8.06 ambi=1 { N:119.2 } atom: 368 59A-H N 7.58 ambi=1 { N:119.2 } PDB EXPECT peak: 92 (hx1)8.07 (hx2)8.45 (x1)119.3 1.17525e+07 (label)?-? atom: 373 60E-H N 8.06 ambi=1 { N:119.2 } atom: 378 61A-H N 8.45 ambi=1 { N:123.8 } PDB EXPECT peak: 93 (hx1)7.59 (hx2)8.07 (x1)119.3 7.9255e+06 (label)?-? atom: 368 59A-H N 7.58 ambi=1 { N:119.2 } atom: 373 60E-H N 8.06 ambi=1 { N:119.2 } PDB EXPECT peak: 96 (hx1)7.59 (hx2)8.42 (x1)119.3 1.10903e+07 (label)?-? atom: 368 59A-H N 7.58 ambi=1 { N:119.2 } atom: 359 58L-H N 8.4 ambi=1 { N:118.5 } PDB EXPECT peak: 97 (hx1)7.59 (hx2)0.86 (x1)119.3 2.00267e+06 (label)?-? atom: 368 59A-H N 7.58 ambi=1 { N:119.2 } atom: 365 58L-QD D 0.885 ambi=2 { CD1:23.5 CD2:24.4 } PDB peak: 101 (hx1)8.55 (hx2)7.68 (x1)119 1.59345e+06 (label)?-? atom: 250 40R-H N 8.54 ambi=1 { N:118.7 } atom: 246 39Q-HE21 E2 7.67 ambi=2 { NE2:113 } PDB peak: 105 (hx1)8.55 (hx2)6.49 (x1)119 636730 (label)?-? atom: 224 36N-H N 8.54 ambi=1 { N:119 } atom: 215 35L-H N 6.48 ambi=1 { N:117.2 } PDB EXPECT peak: 106 (hx1)8.55 (hx2)0.84 (x1)119 4.63986e+06 (label)?-? atom: 224 36N-H N 8.54 ambi=1 { N:119 } atom: 221 35L-HD1 D1 0.84 ambi=2 { CD1:22.1 } PDB peak: 111 (hx1)8.77 (hx2)8.53 (x1)118.8 7.6183e+06 (label)?-? atom: 138 23Q-H N 8.75 ambi=1 { N:118.8 } atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } PDB EXPECT peak: 112 (hx1)8.77 (hx2)8.3 (x1)118.8 8.09719e+06 (label)?-? atom: 138 23Q-H N 8.75 ambi=1 { N:118.8 } atom: 146 24N-H N 8.29 ambi=1 { N:117.4 } PDB EXPECT peak: 118 (hx1)7.86 (hx2)8.28 (x1)118.4 6.18126e+06 (label)?-? atom: 80 14V-H N 7.85 ambi=1 { N:118.2 } atom: 75 13A-H N 8.28 ambi=1 { N:123.8 } PDB EXPECT peak: 120 (hx1)8.41 (hx2)8.59 (x1)118.6 7.33981e+06 (label)?-? atom: 359 58L-H N 8.4 ambi=1 { N:118.5 } atom: 350 57L-H N 8.59 ambi=1 { N:121.3 } PDB EXPECT peak: 122 (hx1)8.41 (hx2)7.6 (x1)118.6 7.0067e+06 (label)?-? atom: 359 58L-H N 8.4 ambi=1 { N:118.5 } atom: 368 59A-H N 7.58 ambi=1 { N:119.2 } PDB EXPECT peak: 126 (hx1)8.41 (hx2)0.71 (x1)118.6 1.28808e+06 (label)?-? atom: 359 58L-H N 8.4 ambi=1 { N:118.5 } atom: 357 57L-HD2 D2 0.74 ambi=2 { CD2:26 } PDB peak: 128 (hx1)8.41 (hx2)1.07 (x1)118.7 642435 (label)?-? atom: 359 58L-H N 8.4 ambi=1 { N:118.5 } atom: 356 57L-HD1 D1 1.08 ambi=2 { CD1:23.1 } Unique PDB peak: 129 (hx1)8.25 (hx2)8.55 (x1)118.6 5.16771e+06 (label)?-? atom: 410 66D-H N 8.24 ambi=1 { N:118.6 } atom: 402 65N-H N 8.54 ambi=1 { N:116.7 } PDB EXPECT peak: 130 (hx1)8.25 (hx2)7.98 (x1)118.4 1.14237e+07 (label)?-? atom: 273 44I-H N 8.24 ambi=1 { N:118.1 } atom: 268 43F-H N 7.95 ambi=1 { N:116.8 } PDB EXPECT peak: 130 (hx1)8.25 (hx2)7.98 (x1)118.4 1.14237e+07 (label)?-? atom: 410 66D-H N 8.24 ambi=1 { N:118.6 } atom: 415 67A-H N 8 ambi=1 { N:122.7 } PDB EXPECT peak: 132 (hx1)8.25 (hx2)6.86 (x1)118.6 1.40468e+06 (label)?-? atom: 410 66D-H N 8.24 ambi=1 { N:118.6 } atom: 407 65N-HD22 D2 6.85 ambi=2 { ND2:116.3 } PDB peak: 136 (hx1)8.34 (hx2)8.23 (x1)118.6 5.97086e+06 (label)?-? atom: 120 20K-H N 8.33 ambi=1 { N:118.5 } atom: 125 21E-H N 8.22 ambi=1 { N:119.5 } PDB EXPECT peak: 137 (hx1)8.34 (hx2)6.9 (x1)118.5 493348 (label)?-? atom: 120 20K-H N 8.33 ambi=1 { N:118.5 } atom: 117 19N-HD22 D2 6.91 ambi=2 { ND2:110.4 } PDB peak: 138 (hx1)7.93 (hx2)8.6 (x1)118.4 1.11062e+07 (label)?-? atom: 342 56N-H N 7.91 ambi=1 { N:118.4 } atom: 350 57L-H N 8.59 ambi=1 { N:121.3 } PDB EXPECT peak: 139 (hx1)7.92 (hx2)8.47 (x1)118.4 1.35851e+07 (label)?-? atom: 342 56N-H N 7.91 ambi=1 { N:118.4 } atom: 337 55A-H N 8.47 ambi=1 { N:122.8 } PDB EXPECT peak: 144 (hx1)8.62 (hx2)7.05 (x1)118.1 499602 (label)?-? atom: 232 37E-H N 8.61 ambi=1 { N:118 } atom: 228 36N-HD21 D2 7.05 ambi=2 { ND2:112.2 } PDB peak: 145 (hx1)8.62 (hx2)8.24 (x1)118 7.12883e+06 (label)?-? atom: 232 37E-H N 8.61 ambi=1 { N:118 } atom: 237 38E-H N 8.23 ambi=1 { N:119.6 } PDB EXPECT peak: 148 (hx1)8.48 (hx2)7.68 (x1)117.9 9.71382e+06 (label)?-? atom: 383 62K-H N 8.47 ambi=1 { N:117.9 } atom: 388 63K-H N 7.66 ambi=1 { N:119.9 } PDB EXPECT peak: 154 (hx1)8.16 (hx2)7.57 (x1)117.9 7.14372e+06 (label)?-? atom: 307 49D-H N 8.15 ambi=1 { N:117.8 } atom: 312 50D-H N 7.56 ambi=1 { N:113.6 } PDB EXPECT peak: 155 (hx1)8.14 (hx2)7.9 (x1)117.9 7.79807e+06 (label)?-? atom: 159 26F-H N 8.13 ambi=1 { N:117.8 } atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } PDB EXPECT peak: 157 (hx1)8.3 (hx2)7.9 (x1)117.5 8.53811e+06 (label)?-? atom: 146 24N-H N 8.29 ambi=1 { N:117.4 } atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } PDB EXPECT peak: 159 (hx1)8.3 (hx2)8.76 (x1)117.5 7.69732e+06 (label)?-? atom: 146 24N-H N 8.29 ambi=1 { N:117.4 } atom: 138 23Q-H N 8.75 ambi=1 { N:118.8 } PDB EXPECT peak: 165 (hx1)7.89 (hx2)8.42 (x1)117.4 6.29224e+06 (label)?-? atom: 181 30L-H N 7.88 ambi=1 { N:117.4 } atom: 174 29I-H N 8.41 ambi=1 { N:119.5 } PDB EXPECT peak: 166 (hx1)7.89 (hx2)7.2 (x1)117.5 9.55692e+06 (label)?-? atom: 181 30L-H N 7.88 ambi=1 { N:117.4 } atom: 190 31H-H N 7.19 ambi=1 { N:111.4 } PDB EXPECT peak: 167 (hx1)6.49 (hx2)8.9 (x1)117.3 1.32053e+07 (label)?-? atom: 215 35L-H N 6.48 ambi=1 { N:117.2 } atom: 207 34N-H N 8.89 ambi=1 { N:113.6 } PDB EXPECT peak: 170 (hx1)7.96 (hx2)8.25 (x1)116.8 5.64235e+06 (label)?-? atom: 268 43F-H N 7.95 ambi=1 { N:116.8 } atom: 273 44I-H N 8.24 ambi=1 { N:118.1 } PDB EXPECT peak: 176 (hx1)8.56 (hx2)8.26 (x1)116.7 5.37566e+06 (label)?-? atom: 402 65N-H N 8.54 ambi=1 { N:116.7 } atom: 410 66D-H N 8.24 ambi=1 { N:118.6 } PDB EXPECT peak: 177 (hx1)8.56 (hx2)7.9 (x1)116.7 8.11523e+06 (label)?-? atom: 402 65N-H N 8.54 ambi=1 { N:116.7 } atom: 393 64L-H N 7.89 ambi=1 { N:122 } PDB EXPECT peak: 179 (hx1)7.87 (hx2)8.22 (x1)116.6 1.88618e+06 (label)?-? atom: 284 45Q-HE21 E2 7.86 ambi=2 { NE2:116.6 } atom: 273 44I-H N 8.24 ambi=1 { N:118.1 } PDB peak: 182 (hx1)8.16 (hx2)8.54 (x1)116.6 7.69469e+06 (label)?-? atom: 164 27Y-H N 8.15 ambi=1 { N:116.6 } atom: 169 28E-H N 8.54 ambi=1 { N:119 } PDB EXPECT peak: 194 (hx1)8 (hx2)0.73 (x1)115.4 2.12872e+06 (label)?-? atom: 302 48K-H N 7.98 ambi=1 { N:115.4 } atom: 299 47L-HD1 D1 0.74 ambi=2 { CD1:25 } PDB peak: 194 (hx1)8 (hx2)0.73 (x1)115.4 2.12872e+06 (label)?-? atom: 302 48K-H N 7.98 ambi=1 { N:115.4 } atom: 300 47L-HD2 D2 0.71 ambi=2 { CD2:26.1 } PDB peak: 195 (hx1)8 (hx2)8.12 (x1)115.4 1.29014e+07 (label)?-? atom: 302 48K-H N 7.98 ambi=1 { N:115.4 } atom: 293 47L-H N 8.09 ambi=1 { N:124.1 } PDB EXPECT peak: 195 (hx1)8 (hx2)8.12 (x1)115.4 1.29014e+07 (label)?-? atom: 302 48K-H N 7.98 ambi=1 { N:115.4 } atom: 307 49D-H N 8.15 ambi=1 { N:117.8 } PDB EXPECT peak: 197 (hx1)7.77 (hx2)8.48 (x1)115.3 4.58966e+06 (label)?-? atom: 332 54S-H N 7.76 ambi=1 { N:115.3 } atom: 337 55A-H N 8.47 ambi=1 { N:122.8 } PDB EXPECT peak: 199 (hx1)8.07 (hx2)8.41 (x1)115 5.48796e+06 (label)?-? atom: 288 46S-H N 8.05 ambi=1 { N:114.9 } atom: 280 45Q-H N 8.4 ambi=1 { N:119.2 } PDB EXPECT peak: 200 (hx1)8.07 (hx2)0.74 (x1)115 1.21092e+06 (label)?-? atom: 288 46S-H N 8.05 ambi=1 { N:114.9 } atom: 299 47L-HD1 D1 0.74 ambi=2 { CD1:25 } PDB peak: 200 (hx1)8.07 (hx2)0.74 (x1)115 1.21092e+06 (label)?-? atom: 288 46S-H N 8.05 ambi=1 { N:114.9 } atom: 300 47L-HD2 D2 0.71 ambi=2 { CD2:26.1 } PDB peak: 206 (hx1)8.46 (hx2)7.85 (x1)114.8 6.6838e+06 (label)?-? atom: 255 41N-H N 8.45 ambi=1 { N:114.8 } atom: 263 42A-H N 7.84 ambi=1 { N:123 } PDB EXPECT peak: 209 (hx1)7.52 (hx2)8.01 (x1)114.8 9.89936e+06 (label)?-? atom: 420 68Q-H N 7.51 ambi=1 { N:114.8 } atom: 415 67A-H N 8 ambi=1 { N:122.7 } PDB EXPECT peak: 211 (hx1)7.52 (hx2)7.09 (x1)114.8 1.01046e+07 (label)?-? atom: 420 68Q-H N 7.51 ambi=1 { N:114.8 } atom: 428 69A-H N 7.08 ambi=1 { N:124.2 } PDB EXPECT peak: 223 (hx1)7.56 (hx2)8.16 (x1)113.7 7.94993e+06 (label)?-? atom: 312 50D-H N 7.56 ambi=1 { N:113.6 } atom: 307 49D-H N 8.15 ambi=1 { N:117.8 } PDB EXPECT peak: 228 (hx1)8.9 (hx2)6.5 (x1)113.6 1.58491e+07 (label)?-? atom: 207 34N-H N 8.89 ambi=1 { N:113.6 } atom: 215 35L-H N 6.48 ambi=1 { N:117.2 } PDB EXPECT peak: 250 (hx1)7.99 (hx2)7.86 (x1)112.5 1.06515e+07 (label)?-? atom: 319 52S-H N 7.98 ambi=1 { N:112.5 } atom: 324 53Q-H N 7.85 ambi=1 { N:120.3 } PDB EXPECT peak: 253 (hx1)7.02 (hx2)7.81 (x1)112.5 4.25024e+06 (label)?-? atom: 260 41N-HD22 D2 7.01 ambi=2 { ND2:112.5 } atom: 263 42A-H N 7.84 ambi=1 { N:123 } PDB peak: 263 (hx1)7.2 (hx2)7.89 (x1)111.5 5.98823e+06 (label)?-? atom: 190 31H-H N 7.19 ambi=1 { N:111.4 } atom: 181 30L-H N 7.88 ambi=1 { N:117.4 } PDB EXPECT peak: 265 (hx1)7.2 (hx2)0.83 (x1)111.4 739786 (label)?-? atom: 190 31H-H N 7.19 ambi=1 { N:111.4 } atom: 201 32L-HD1 D1 0.82 ambi=2 { CD1:23.1 } PDB peak: 266 (hx1)7.2 (hx2)0.61 (x1)111.5 1.02352e+06 (label)?-? atom: 190 31H-H N 7.19 ambi=1 { N:111.4 } atom: 187 30L-HD1 D1 0.6 ambi=2 { CD1:23.5 } PDB peak: 286 (hx1)7.85 (hx2)7.96 (x1)123 5.19279e+06 (label)?-? atom: 263 42A-H N 7.84 ambi=1 { N:123 } atom: 268 43F-H N 7.95 ambi=1 { N:116.8 } PDB EXPECT # number of interresidue[1<(i-j)<=5] assignments: 106 peak: 2 (hx1)8.26 (hx2)8.05 (x1)126.1 3.27621e+06 (label)?-? atom: 30 6L-H N 8.25 ambi=1 { N:126 } atom: 9 3I-H N 8.05 ambi=1 { N:120 } PDB peak: 7 (hx1)7.2 (hx2)7.89 (x1)124.3 1.74179e+06 (label)?-? atom: 195 32L-H N 7.19 ambi=1 { N:124.2 } atom: 181 30L-H N 7.88 ambi=1 { N:117.4 } PDB peak: 9 (hx1)7.09 (hx2)8.01 (x1)124.3 1.98291e+06 (label)?-? atom: 428 69A-H N 7.08 ambi=1 { N:124.2 } atom: 415 67A-H N 8 ambi=1 { N:122.7 } PDB SYM peak: 10 (hx1)8.22 (hx2)0.83 (x1)123.9 811616 (label)?-? atom: 47 8A-H N 8.22 ambi=1 { N:124 } atom: 36 6L-QD D 0.85 ambi=2 { CD1:23.8 CD2:25.1 } PDB peak: 10 (hx1)8.22 (hx2)0.83 (x1)123.9 811616 (label)?-? atom: 16 4F-H N 8.25 ambi=1 { N:124.2 } atom: 36 6L-QD D 0.85 ambi=2 { CD1:23.8 CD2:25.1 } PDB peak: 10 (hx1)8.22 (hx2)0.83 (x1)123.9 811616 (label)?-? atom: 47 8A-H N 8.22 ambi=1 { N:124 } atom: 28 5V-QG G 0.825 ambi=2 { CG1:20.5 CG2:20.9 } PDB peak: 13 (hx1)8.46 (hx2)7.65 (x1)123.9 1.82485e+06 (label)?-? atom: 378 61A-H N 8.45 ambi=1 { N:123.8 } atom: 388 63K-H N 7.66 ambi=1 { N:119.9 } PDB EXPECT peak: 14 (hx1)8.46 (hx2)0.86 (x1)123.8 1.03121e+06 (label)?-? atom: 378 61A-H N 8.45 ambi=1 { N:123.8 } atom: 365 58L-QD D 0.885 ambi=2 { CD1:23.5 CD2:24.4 } PDB peak: 21 (hx1)8.01 (hx2)8.56 (x1)122.8 1.60022e+06 (label)?-? atom: 415 67A-H N 8 ambi=1 { N:122.7 } atom: 402 65N-H N 8.54 ambi=1 { N:116.7 } PDB peak: 23 (hx1)8.01 (hx2)7.1 (x1)122.8 1.60185e+06 (label)?-? atom: 415 67A-H N 8 ambi=1 { N:122.7 } atom: 428 69A-H N 7.08 ambi=1 { N:124.2 } PDB SYM peak: 25 (hx1)7.85 (hx2)8.47 (x1)123 6.4852e+06 (label)?-? atom: 263 42A-H N 7.84 ambi=1 { N:123 } atom: 242 39Q-H N 8.5 ambi=1 { N:119.6 } PDB peak: 26 (hx1)7.85 (hx2)8.24 (x1)123 1.89724e+06 (label)?-? atom: 263 42A-H N 7.84 ambi=1 { N:123 } atom: 273 44I-H N 8.24 ambi=1 { N:118.1 } PDB EXPECT peak: 29 (hx1)8.48 (hx2)8.61 (x1)122.8 2.61237e+06 (label)?-? atom: 337 55A-H N 8.47 ambi=1 { N:122.8 } atom: 350 57L-H N 8.59 ambi=1 { N:121.3 } PDB EXPECT peak: 30 (hx1)8.48 (hx2)0.74 (x1)122.9 666104 (label)?-? atom: 337 55A-H N 8.47 ambi=1 { N:122.8 } atom: 357 57L-HD2 D2 0.74 ambi=2 { CD2:26 } PDB peak: 31 (hx1)7.89 (hx2)8.78 (x1)122.1 1.47706e+06 (label)?-? atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } atom: 138 23Q-H N 8.75 ambi=1 { N:118.8 } PDB peak: 32 (hx1)7.9 (hx2)8.54 (x1)122 1.10499e+07 (label)?-? atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } PDB peak: 32 (hx1)7.9 (hx2)8.54 (x1)122 1.10499e+07 (label)?-? atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } atom: 169 28E-H N 8.54 ambi=1 { N:119 } PDB peak: 34 (hx1)7.88 (hx2)8.13 (x1)122.2 6.09349e+06 (label)?-? atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } atom: 164 27Y-H N 8.15 ambi=1 { N:116.6 } PDB EXPECT peak: 46 (hx1)8.53 (hx2)6.93 (x1)121.5 1.01219e+06 (label)?-? atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } atom: 117 19N-HD22 D2 6.91 ambi=2 { ND2:110.4 } PDB peak: 47 (hx1)8.54 (hx2)7.86 (x1)121.5 774260 (label)?-? atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } PDB peak: 48 (hx1)8.54 (hx2)7.5 (x1)121.4 601463 (label)?-? atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } atom: 116 19N-HD21 D2 7.48 ambi=2 { ND2:110.4 } PDB peak: 52 (hx1)8.6 (hx2)7.59 (x1)121.4 1.29759e+06 (label)?-? atom: 350 57L-H N 8.59 ambi=1 { N:121.3 } atom: 368 59A-H N 7.58 ambi=1 { N:119.2 } PDB SYM EXPECT peak: 59 (hx1)7.87 (hx2)8.49 (x1)120.3 789972 (label)?-? atom: 324 53Q-H N 7.85 ambi=1 { N:120.3 } atom: 337 55A-H N 8.47 ambi=1 { N:122.8 } PDB peak: 60 (hx1)7.87 (hx2)7.53 (x1)120.3 717166 (label)?-? atom: 324 53Q-H N 7.85 ambi=1 { N:120.3 } atom: 312 50D-H N 7.56 ambi=1 { N:113.6 } PDB peak: 61 (hx1)7.87 (hx2)7.01 (x1)120.5 692492 (label)?-? atom: 324 53Q-H N 7.85 ambi=1 { N:120.3 } atom: 347 56N-HD22 D2 7.01 ambi=2 { ND2:113.1 } PDB peak: 63 (hx1)7.87 (hx2)0.73 (x1)120.3 2.02191e+06 (label)?-? atom: 324 53Q-H N 7.85 ambi=1 { N:120.3 } atom: 357 57L-HD2 D2 0.74 ambi=2 { CD2:26 } PDB peak: 64 (hx1)8.07 (hx2)8.27 (x1)119.8 5.6342e+06 (label)?-? atom: 9 3I-H N 8.05 ambi=1 { N:120 } atom: 30 6L-H N 8.25 ambi=1 { N:126 } PDB peak: 65 (hx1)7.67 (hx2)8.48 (x1)119.9 9.93985e+06 (label)?-? atom: 388 63K-H N 7.66 ambi=1 { N:119.9 } atom: 378 61A-H N 8.45 ambi=1 { N:123.8 } PDB peak: 69 (hx1)8.51 (hx2)7.87 (x1)119.6 501200 (label)?-? atom: 242 39Q-H N 8.5 ambi=1 { N:119.6 } atom: 263 42A-H N 7.84 ambi=1 { N:123 } PDB peak: 70 (hx1)8.51 (hx2)7.51 (x1)119.6 818750 (label)?-? atom: 242 39Q-H N 8.5 ambi=1 { N:119.6 } atom: 229 36N-HD22 D2 7.51 ambi=2 { ND2:112.2 } PDB peak: 71 (hx1)8.51 (hx2)7.06 (x1)119.6 1.00325e+06 (label)?-? atom: 242 39Q-H N 8.5 ambi=1 { N:119.6 } atom: 228 36N-HD21 D2 7.05 ambi=2 { ND2:112.2 } PDB peak: 74 (hx1)8.42 (hx2)0.66 (x1)119.5 1.11925e+06 (label)?-? atom: 174 29I-H N 8.41 ambi=1 { N:119.5 } atom: 202 32L-HD2 D2 0.63 ambi=2 { CD2:27.1 } PDB peak: 76 (hx1)8.42 (hx2)7.22 (x1)119.5 1.64774e+06 (label)?-? atom: 174 29I-H N 8.41 ambi=1 { N:119.5 } atom: 190 31H-H N 7.19 ambi=1 { N:111.4 } PDB peak: 76 (hx1)8.42 (hx2)7.22 (x1)119.5 1.64774e+06 (label)?-? atom: 174 29I-H N 8.41 ambi=1 { N:119.5 } atom: 195 32L-H N 7.19 ambi=1 { N:124.2 } PDB peak: 78 (hx1)8.41 (hx2)8.07 (x1)119.2 8.49576e+06 (label)?-? atom: 280 45Q-H N 8.4 ambi=1 { N:119.2 } atom: 293 47L-H N 8.09 ambi=1 { N:124.1 } PDB EXPECT peak: 83 (hx1)8.23 (hx2)8.54 (x1)119.6 1.90162e+07 (label)?-? atom: 237 38E-H N 8.23 ambi=1 { N:119.6 } atom: 250 40R-H N 8.54 ambi=1 { N:118.7 } PDB EXPECT peak: 83 (hx1)8.23 (hx2)8.54 (x1)119.6 1.90162e+07 (label)?-? atom: 237 38E-H N 8.23 ambi=1 { N:119.6 } atom: 224 36N-H N 8.54 ambi=1 { N:119 } PDB peak: 84 (hx1)8.23 (hx2)8.77 (x1)119.5 1.55084e+06 (label)?-? atom: 125 21E-H N 8.22 ambi=1 { N:119.5 } atom: 138 23Q-H N 8.75 ambi=1 { N:118.8 } PDB EXPECT peak: 86 (hx1)8.23 (hx2)7.5 (x1)119.5 1.25223e+06 (label)?-? atom: 237 38E-H N 8.23 ambi=1 { N:119.6 } atom: 229 36N-HD22 D2 7.51 ambi=2 { ND2:112.2 } PDB SYMPdb peak: 86 (hx1)8.23 (hx2)7.5 (x1)119.5 1.25223e+06 (label)?-? atom: 125 21E-H N 8.22 ambi=1 { N:119.5 } atom: 116 19N-HD21 D2 7.48 ambi=2 { ND2:110.4 } PDB peak: 88 (hx1)8.22 (hx2)0.74 (x1)119.4 517849 (label)?-? atom: 102 17K-H N 8.21 ambi=1 { N:119.4 } atom: 87 14V-HG2 G2 0.73 ambi=2 { QCG:20.5 } PDB peak: 89 (hx1)8.07 (hx2)1.06 (x1)119.3 528863 (label)?-? atom: 373 60E-H N 8.06 ambi=1 { N:119.2 } atom: 356 57L-HD1 D1 1.08 ambi=2 { CD1:23.1 } Unique peak: 90 (hx1)8.07 (hx2)0.86 (x1)119.3 938818 (label)?-? atom: 373 60E-H N 8.06 ambi=1 { N:119.2 } atom: 365 58L-QD D 0.885 ambi=2 { CD1:23.5 CD2:24.4 } PDB peak: 92 (hx1)8.07 (hx2)8.45 (x1)119.3 1.17525e+07 (label)?-? atom: 373 60E-H N 8.06 ambi=1 { N:119.2 } atom: 383 62K-H N 8.47 ambi=1 { N:117.9 } PDB EXPECT peak: 95 (hx1)7.59 (hx2)8.6 (x1)119.2 2.43974e+06 (label)?-? atom: 368 59A-H N 7.58 ambi=1 { N:119.2 } atom: 350 57L-H N 8.59 ambi=1 { N:121.3 } PDB SYM peak: 96 (hx1)7.59 (hx2)8.42 (x1)119.3 1.10903e+07 (label)?-? atom: 368 59A-H N 7.58 ambi=1 { N:119.2 } atom: 378 61A-H N 8.45 ambi=1 { N:123.8 } PDB EXPECT peak: 100 (hx1)8.55 (hx2)7.89 (x1)118.9 2.61056e+06 (label)?-? atom: 169 28E-H N 8.54 ambi=1 { N:119 } atom: 181 30L-H N 7.88 ambi=1 { N:117.4 } PDB EXPECT peak: 100 (hx1)8.55 (hx2)7.89 (x1)118.9 2.61056e+06 (label)?-? atom: 169 28E-H N 8.54 ambi=1 { N:119 } atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } PDB peak: 101 (hx1)8.55 (hx2)7.68 (x1)119 1.59345e+06 (label)?-? atom: 224 36N-H N 8.54 ambi=1 { N:119 } atom: 246 39Q-HE21 E2 7.67 ambi=2 { NE2:113 } PDB peak: 102 (hx1)8.55 (hx2)7.51 (x1)119 1.62954e+06 (label)?-? atom: 250 40R-H N 8.54 ambi=1 { N:118.7 } atom: 229 36N-HD22 D2 7.51 ambi=2 { ND2:112.2 } PDB peak: 104 (hx1)8.55 (hx2)7.06 (x1)119 1.86719e+06 (label)?-? atom: 250 40R-H N 8.54 ambi=1 { N:118.7 } atom: 228 36N-HD21 D2 7.05 ambi=2 { ND2:112.2 } PDB peak: 106 (hx1)8.55 (hx2)0.84 (x1)119 4.63986e+06 (label)?-? atom: 250 40R-H N 8.54 ambi=1 { N:118.7 } atom: 221 35L-HD1 D1 0.84 ambi=2 { CD1:22.1 } PDB peak: 107 (hx1)8.15 (hx2)0.73 (x1)118.9 772037 (label)?-? atom: 94 16N-H N 8.13 ambi=1 { N:118.9 } atom: 86 14V-HG2 G2 0.7 ambi=2 { QCG:20.5 } PDB peak: 107 (hx1)8.15 (hx2)0.73 (x1)118.9 772037 (label)?-? atom: 94 16N-H N 8.13 ambi=1 { N:118.9 } atom: 87 14V-HG2 G2 0.73 ambi=2 { QCG:20.5 } PDB peak: 110 (hx1)8.77 (hx2)7.89 (x1)118.8 1.66073e+06 (label)?-? atom: 138 23Q-H N 8.75 ambi=1 { N:118.8 } atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } PDB EXPECT peak: 112 (hx1)8.77 (hx2)8.3 (x1)118.8 8.09719e+06 (label)?-? atom: 138 23Q-H N 8.75 ambi=1 { N:118.8 } atom: 120 20K-H N 8.33 ambi=1 { N:118.5 } PDB peak: 114 (hx1)8.77 (hx2)6.92 (x1)118.8 431062 (label)?-? atom: 138 23Q-H N 8.75 ambi=1 { N:118.8 } atom: 117 19N-HD22 D2 6.91 ambi=2 { ND2:110.4 } PDB peak: 117 (hx1)7.86 (hx2)8.53 (x1)118.4 897956 (label)?-? atom: 80 14V-H N 7.85 ambi=1 { N:118.2 } atom: 70 12E-H N 8.54 ambi=1 { N:122.1 } PDB peak: 121 (hx1)8.41 (hx2)7.78 (x1)118.4 1.158e+06 (label)?-? atom: 359 58L-H N 8.4 ambi=1 { N:118.5 } atom: 332 54S-H N 7.76 ambi=1 { N:115.3 } AMBI peak: 121 (hx1)8.41 (hx2)7.78 (x1)118.4 1.158e+06 (label)?-? atom: 359 58L-H N 8.4 ambi=1 { N:118.5 } atom: 346 56N-HD21 D2 7.77 ambi=2 { ND2:113.1 } AMBI peak: 123 (hx1)8.41 (hx2)7.93 (x1)118.6 2.14929e+06 (label)?-? atom: 359 58L-H N 8.4 ambi=1 { N:118.5 } atom: 342 56N-H N 7.91 ambi=1 { N:118.4 } PDB peak: 131 (hx1)8.25 (hx2)7.53 (x1)118.6 1.18814e+06 (label)?-? atom: 410 66D-H N 8.24 ambi=1 { N:118.6 } atom: 420 68Q-H N 7.51 ambi=1 { N:114.8 } PDB peak: 135 (hx1)8.34 (hx2)8.53 (x1)118.6 2.47307e+06 (label)?-? atom: 120 20K-H N 8.33 ambi=1 { N:118.5 } atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } PDB EXPECT peak: 146 (hx1)8.48 (hx2)8.07 (x1)117.9 1.22052e+06 (label)?-? atom: 383 62K-H N 8.47 ambi=1 { N:117.9 } atom: 373 60E-H N 8.06 ambi=1 { N:119.2 } PDB peak: 147 (hx1)8.47 (hx2)7.87 (x1)117.9 1.78276e+06 (label)?-? atom: 383 62K-H N 8.47 ambi=1 { N:117.9 } atom: 393 64L-H N 7.89 ambi=1 { N:122 } PDB EXPECT peak: 149 (hx1)8.48 (hx2)0.84 (x1)117.9 2.86632e+06 (label)?-? atom: 383 62K-H N 8.47 ambi=1 { N:117.9 } atom: 365 58L-QD D 0.885 ambi=2 { CD1:23.5 CD2:24.4 } PDB peak: 152 (hx1)8.14 (hx2)8.53 (x1)117.9 1.74168e+06 (label)?-? atom: 159 26F-H N 8.13 ambi=1 { N:117.8 } atom: 169 28E-H N 8.54 ambi=1 { N:119 } PDB EXPECT peak: 156 (hx1)8.3 (hx2)8.11 (x1)117.5 3.95157e+06 (label)?-? atom: 146 24N-H N 8.29 ambi=1 { N:117.4 } atom: 159 26F-H N 8.13 ambi=1 { N:117.8 } PDB EXPECT peak: 160 (hx1)8.3 (hx2)8.54 (x1)117.5 3.61233e+06 (label)?-? atom: 146 24N-H N 8.29 ambi=1 { N:117.4 } atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } PDB peak: 160 (hx1)8.3 (hx2)8.54 (x1)117.5 3.61233e+06 (label)?-? atom: 146 24N-H N 8.29 ambi=1 { N:117.4 } atom: 169 28E-H N 8.54 ambi=1 { N:119 } PDB peak: 164 (hx1)7.89 (hx2)0.86 (x1)117.4 803218 (label)?-? atom: 181 30L-H N 7.88 ambi=1 { N:117.4 } atom: 221 35L-HD1 D1 0.84 ambi=2 { CD1:22.1 } PDB peak: 166 (hx1)7.89 (hx2)7.2 (x1)117.5 9.55692e+06 (label)?-? atom: 181 30L-H N 7.88 ambi=1 { N:117.4 } atom: 195 32L-H N 7.19 ambi=1 { N:124.2 } PDB peak: 169 (hx1)7.96 (hx2)8.44 (x1)116.9 2.48111e+06 (label)?-? atom: 268 43F-H N 7.95 ambi=1 { N:116.8 } atom: 255 41N-H N 8.45 ambi=1 { N:114.8 } PDB peak: 171 (hx1)7.96 (hx2)6.92 (x1)116.9 2.18554e+06 (label)?-? atom: 268 43F-H N 7.95 ambi=1 { N:116.8 } atom: 285 45Q-HE22 E2 6.95 ambi=2 { NE2:116.6 } PDB peak: 178 (hx1)8.56 (hx2)7.69 (x1)116.7 1.9556e+06 (label)?-? atom: 402 65N-H N 8.54 ambi=1 { N:116.7 } atom: 388 63K-H N 7.66 ambi=1 { N:119.9 } PDB peak: 184 (hx1)8.16 (hx2)7.91 (x1)116.6 1.71595e+06 (label)?-? atom: 164 27Y-H N 8.15 ambi=1 { N:116.6 } atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } PDB peak: 184 (hx1)8.16 (hx2)7.91 (x1)116.6 1.71595e+06 (label)?-? atom: 164 27Y-H N 8.15 ambi=1 { N:116.6 } atom: 181 30L-H N 7.88 ambi=1 { N:117.4 } PDB peak: 186 (hx1)8.17 (hx2)0.5 (x1)116.6 616304 (label)?-? atom: 164 27Y-H N 8.15 ambi=1 { N:116.6 } atom: 179 29I-HD1 D1 0.47 ambi=1 { CD1:12.4 } AMBI peak: 186 (hx1)8.17 (hx2)0.5 (x1)116.6 616304 (label)?-? atom: 164 27Y-H N 8.15 ambi=1 { N:116.6 } atom: 188 30L-HD2 D2 0.5 ambi=2 { CD2:24.6 } AMBI peak: 196 (hx1)8 (hx2)7.56 (x1)115.4 1.15796e+06 (label)?-? atom: 302 48K-H N 7.98 ambi=1 { N:115.4 } atom: 312 50D-H N 7.56 ambi=1 { N:113.6 } PDB peak: 198 (hx1)7.77 (hx2)0.74 (x1)115.3 3.27178e+06 (label)?-? atom: 332 54S-H N 7.76 ambi=1 { N:115.3 } atom: 357 57L-HD2 D2 0.74 ambi=2 { CD2:26 } PDB peak: 203 (hx1)8.46 (hx2)0.58 (x1)114.8 461367 (label)?-? atom: 255 41N-H N 8.45 ambi=1 { N:114.8 } atom: 278 44I-HD1 D1 0.56 ambi=1 { CD1:11.6 } PDB peak: 207 (hx1)7.53 (hx2)8.55 (x1)114.9 762441 (label)?-? atom: 420 68Q-H N 7.51 ambi=1 { N:114.8 } atom: 402 65N-H N 8.54 ambi=1 { N:116.7 } PDB peak: 208 (hx1)7.52 (hx2)8.23 (x1)114.8 2.67076e+06 (label)?-? atom: 420 68Q-H N 7.51 ambi=1 { N:114.8 } atom: 410 66D-H N 8.24 ambi=1 { N:118.6 } PDB peak: 212 (hx1)7.52 (hx2)0.95 (x1)114.8 908001 (label)?-? atom: 420 68Q-H N 7.51 ambi=1 { N:114.8 } atom: 399 64L-HD1 D1 0.95 ambi=2 { CD1:23.5 } PDB peak: 212 (hx1)7.52 (hx2)0.95 (x1)114.8 908001 (label)?-? atom: 420 68Q-H N 7.51 ambi=1 { N:114.8 } atom: 400 64L-HD2 D2 0.98 ambi=2 { CD2:24.7 } PDB peak: 220 (hx1)6.87 (hx2)7.8 (x1)114.4 1.04807e+06 (label)?-? atom: 329 53Q-HE22 E2 6.86 ambi=2 { NE2:114.4 } atom: 346 56N-HD21 D2 7.77 ambi=2 { ND2:113.1 } Unique PDB peak: 222 (hx1)7.56 (hx2)0.73 (x1)113.7 1.30509e+06 (label)?-? atom: 312 50D-H N 7.56 ambi=1 { N:113.6 } atom: 299 47L-HD1 D1 0.74 ambi=2 { CD1:25 } PDB peak: 224 (hx1)7.56 (hx2)7.95 (x1)113.7 1.68054e+06 (label)?-? atom: 312 50D-H N 7.56 ambi=1 { N:113.6 } atom: 302 48K-H N 7.98 ambi=1 { N:115.4 } PDB peak: 224 (hx1)7.56 (hx2)7.95 (x1)113.7 1.68054e+06 (label)?-? atom: 312 50D-H N 7.56 ambi=1 { N:113.6 } atom: 319 52S-H N 7.98 ambi=1 { N:112.5 } PDB peak: 230 (hx1)8.9 (hx2)0.62 (x1)113.6 599598 (label)?-? atom: 207 34N-H N 8.89 ambi=1 { N:113.6 } atom: 202 32L-HD2 D2 0.63 ambi=2 { CD2:27.1 } PDB peak: 249 (hx1)7.99 (hx2)0.74 (x1)112.5 790862 (label)?-? atom: 319 52S-H N 7.98 ambi=1 { N:112.5 } atom: 357 57L-HD2 D2 0.74 ambi=2 { CD2:26 } PDB peak: 252 (hx1)7.02 (hx2)7.66 (x1)112.5 2.16775e+07 (label)?-? atom: 228 36N-HD21 D2 7.05 ambi=2 { ND2:112.2 } atom: 246 39Q-HE21 E2 7.67 ambi=2 { NE2:113 } PDB peak: 254 (hx1)7.52 (hx2)8.54 (x1)112.1 771656 (label)?-? atom: 229 36N-HD22 D2 7.51 ambi=2 { ND2:112.2 } atom: 250 40R-H N 8.54 ambi=1 { N:118.7 } PDB peak: 255 (hx1)7.51 (hx2)8.25 (x1)112.2 556591 (label)?-? atom: 229 36N-HD22 D2 7.51 ambi=2 { ND2:112.2 } atom: 237 38E-H N 8.23 ambi=1 { N:119.6 } PDB SYMPdb peak: 255 (hx1)7.51 (hx2)8.25 (x1)112.2 556591 (label)?-? atom: 229 36N-HD22 D2 7.51 ambi=2 { ND2:112.2 } atom: 247 39Q-HE22 E2 8.25 ambi=2 { NE2:113 } PDB peak: 258 (hx1)7.05 (hx2)8.54 (x1)112.1 759567 (label)?-? atom: 228 36N-HD21 D2 7.05 ambi=2 { ND2:112.2 } atom: 250 40R-H N 8.54 ambi=1 { N:118.7 } PDB peak: 259 (hx1)7.05 (hx2)8.25 (x1)112.2 724187 (label)?-? atom: 228 36N-HD21 D2 7.05 ambi=2 { ND2:112.2 } atom: 237 38E-H N 8.23 ambi=1 { N:119.6 } PDB peak: 259 (hx1)7.05 (hx2)8.25 (x1)112.2 724187 (label)?-? atom: 228 36N-HD21 D2 7.05 ambi=2 { ND2:112.2 } atom: 247 39Q-HE22 E2 8.25 ambi=2 { NE2:113 } PDB peak: 264 (hx1)7.2 (hx2)8.42 (x1)111.5 871836 (label)?-? atom: 190 31H-H N 7.19 ambi=1 { N:111.4 } atom: 174 29I-H N 8.41 ambi=1 { N:119.5 } PDB peak: 267 (hx1)8.77 (hx2)0.95 (x1)111.2 1.08149e+06 (label)?-? atom: 424 68Q-HE21 E2 8.75 ambi=2 { NE2:111.2 } atom: 399 64L-HD1 D1 0.95 ambi=2 { CD1:23.5 } PDB peak: 267 (hx1)8.77 (hx2)0.95 (x1)111.2 1.08149e+06 (label)?-? atom: 424 68Q-HE21 E2 8.75 ambi=2 { NE2:111.2 } atom: 400 64L-HD2 D2 0.98 ambi=2 { CD2:24.7 } PDB peak: 274 (hx1)7.28 (hx2)7.47 (x1)111.1 1.70623e+06 (label)?-? atom: 135 22Q-HE22 E2 7.27 ambi=2 { NE2:111.1 } atom: 116 19N-HD21 D2 7.48 ambi=2 { ND2:110.4 } PDB peak: 280 (hx1)6.92 (hx2)7.26 (x1)110.4 1.05918e+06 (label)?-? atom: 117 19N-HD22 D2 6.91 ambi=2 { ND2:110.4 } atom: 135 22Q-HE22 E2 7.27 ambi=2 { NE2:111.1 } PDB peak: 281 (hx1)7.2 (hx2)0.83 (x1)124.3 2.68176e+06 (label)?-? atom: 195 32L-H N 7.19 ambi=1 { N:124.2 } atom: 221 35L-HD1 D1 0.84 ambi=2 { CD1:22.1 } PDB peak: 288 (hx1)6.5 (hx2)0.63 (x1)117.4 499695 (label)?-? atom: 215 35L-H N 6.48 ambi=1 { N:117.2 } atom: 202 32L-HD2 D2 0.63 ambi=2 { CD2:27.1 } PDB # number of interresidue[(i-j)>5] assignments: 51 peak: 5 (hx1)8.1 (hx2)1.07 (x1)124.2 1.2582e+06 (label)?-? atom: 293 47L-H N 8.09 ambi=1 { N:124.1 } atom: 356 57L-HD1 D1 1.08 ambi=2 { CD1:23.1 } Unique PDB peak: 6 (hx1)8.11 (hx2)0.74 (x1)124.2 5.92019e+06 (label)?-? atom: 293 47L-H N 8.09 ambi=1 { N:124.1 } atom: 357 57L-HD2 D2 0.74 ambi=2 { CD2:26 } PDB peak: 15 (hx1)8.46 (hx2)0.64 (x1)123.9 667711 (label)?-? atom: 378 61A-H N 8.45 ambi=1 { N:123.8 } atom: 202 32L-HD2 D2 0.63 ambi=2 { CD2:27.1 } Unique peak: 16 (hx1)8.46 (hx2)0.44 (x1)123.8 484604 (label)?-? atom: 378 61A-H N 8.45 ambi=1 { N:123.8 } atom: 179 29I-HD1 D1 0.47 ambi=1 { CD1:12.4 } PDB peak: 37 (hx1)7.9 (hx2)0.84 (x1)122.1 2.34613e+06 (label)?-? atom: 154 25A-H N 7.88 ambi=1 { N:122.1 } atom: 365 58L-QD D 0.885 ambi=2 { CD1:23.5 CD2:24.4 } PDB peak: 38 (hx1)7.9 (hx2)0.63 (x1)122.1 913440 (label)?-? atom: 393 64L-H N 7.89 ambi=1 { N:122 } atom: 202 32L-HD2 D2 0.63 ambi=2 { CD2:27.1 } PDB peak: 49 (hx1)8.54 (hx2)7.28 (x1)121.5 491790 (label)?-? atom: 130 22Q-H N 8.52 ambi=1 { N:121.4 } atom: 425 68Q-HE22 E2 7.27 ambi=2 { NE2:111.2 } AMBI peak: 67 (hx1)7.67 (hx2)0.84 (x1)119.9 936201 (label)?-? atom: 388 63K-H N 7.66 ambi=1 { N:119.9 } atom: 201 32L-HD1 D1 0.82 ambi=2 { CD1:23.1 } PDB peak: 68 (hx1)7.68 (hx2)0.64 (x1)119.9 534905 (label)?-? atom: 388 63K-H N 7.66 ambi=1 { N:119.9 } atom: 202 32L-HD2 D2 0.63 ambi=2 { CD2:27.1 } Unique peak: 98 (hx1)8.55 (hx2)8.76 (x1)119 4.97232e+06 (label)?-? atom: 224 36N-H N 8.54 ambi=1 { N:119 } atom: 424 68Q-HE21 E2 8.75 ambi=2 { NE2:111.2 } PDB peak: 103 (hx1)8.55 (hx2)7.27 (x1)119 4.2133e+06 (label)?-? atom: 224 36N-H N 8.54 ambi=1 { N:119 } atom: 425 68Q-HE22 E2 7.27 ambi=2 { NE2:111.2 } PDB peak: 127 (hx1)8.41 (hx2)0.49 (x1)118.6 878782 (label)?-? atom: 359 58L-H N 8.4 ambi=1 { N:118.5 } atom: 179 29I-HD1 D1 0.47 ambi=1 { CD1:12.4 } PDB peak: 133 (hx1)8.25 (hx2)0.83 (x1)118.7 1.54287e+06 (label)?-? atom: 410 66D-H N 8.24 ambi=1 { N:118.6 } atom: 201 32L-HD1 D1 0.82 ambi=2 { CD1:23.1 } PDB peak: 134 (hx1)8.25 (hx2)0.57 (x1)118.6 1.13399e+06 (label)?-? atom: 410 66D-H N 8.24 ambi=1 { N:118.6 } atom: 187 30L-HD1 D1 0.6 ambi=2 { CD1:23.5 } AMBI peak: 134 (hx1)8.25 (hx2)0.57 (x1)118.6 1.13399e+06 (label)?-? atom: 410 66D-H N 8.24 ambi=1 { N:118.6 } atom: 278 44I-HD1 D1 0.56 ambi=1 { CD1:11.6 } AMBI peak: 149 (hx1)8.48 (hx2)0.84 (x1)117.9 2.86632e+06 (label)?-? atom: 383 62K-H N 8.47 ambi=1 { N:117.9 } atom: 201 32L-HD1 D1 0.82 ambi=2 { CD1:23.1 } PDB peak: 150 (hx1)8.48 (hx2)0.64 (x1)117.9 2.13081e+06 (label)?-? atom: 383 62K-H N 8.47 ambi=1 { N:117.9 } atom: 202 32L-HD2 D2 0.63 ambi=2 { CD2:27.1 } Unique PDB peak: 151 (hx1)8.14 (hx2)0.71 (x1)117.9 5.12525e+06 (label)?-? atom: 159 26F-H N 8.13 ambi=1 { N:117.8 } atom: 300 47L-HD2 D2 0.71 ambi=2 { CD2:26.1 } PDB peak: 153 (hx1)8.13 (hx2)8.33 (x1)117.9 1.88452e+06 (label)?-? atom: 307 49D-H N 8.15 ambi=1 { N:117.8 } atom: 120 20K-H N 8.33 ambi=1 { N:118.5 } AMBI peak: 162 (hx1)8.32 (hx2)1.05 (x1)117.5 1.72776e+06 (label)?-? atom: 146 24N-H N 8.29 ambi=1 { N:117.4 } atom: 356 57L-HD1 D1 1.08 ambi=2 { CD1:23.1 } Unique peak: 163 (hx1)7.89 (hx2)0.54 (x1)117.4 3.18666e+06 (label)?-? atom: 181 30L-H N 7.88 ambi=1 { N:117.4 } atom: 278 44I-HD1 D1 0.56 ambi=1 { CD1:11.6 } Unique peak: 174 (hx1)8.56 (hx2)0.83 (x1)116.7 5.81262e+06 (label)?-? atom: 402 65N-H N 8.54 ambi=1 { N:116.7 } atom: 201 32L-HD1 D1 0.82 ambi=2 { CD1:23.1 } PDB peak: 175 (hx1)8.56 (hx2)0.63 (x1)116.7 1.52434e+06 (label)?-? atom: 402 65N-H N 8.54 ambi=1 { N:116.7 } atom: 202 32L-HD2 D2 0.63 ambi=2 { CD2:27.1 } PDB peak: 187 (hx1)7.96 (hx2)0.83 (x1)116.3 2.91848e+06 (label)?-? atom: 406 65N-HD21 D2 7.94 ambi=2 { ND2:116.3 } atom: 201 32L-HD1 D1 0.82 ambi=2 { CD1:23.1 } PDB peak: 188 (hx1)7.96 (hx2)7.45 (x1)116.2 813017 (label)?-? atom: 406 65N-HD21 D2 7.94 ambi=2 { ND2:116.3 } atom: 212 34N-HD22 D2 7.44 ambi=2 { ND2:114.9 } PDB SYM SYMPdb peak: 191 (hx1)6.86 (hx2)7.46 (x1)116.2 1.38831e+06 (label)?-? atom: 407 65N-HD22 D2 6.85 ambi=2 { ND2:116.3 } atom: 212 34N-HD22 D2 7.44 ambi=2 { ND2:114.9 } PDB CF peak: 193 (hx1)6.86 (hx2)0.82 (x1)116.3 2.13673e+06 (label)?-? atom: 407 65N-HD22 D2 6.85 ambi=2 { ND2:116.3 } atom: 201 32L-HD1 D1 0.82 ambi=2 { CD1:23.1 } PDB peak: 201 (hx1)8.07 (hx2)1.08 (x1)115.1 559710 (label)?-? atom: 288 46S-H N 8.05 ambi=1 { N:114.9 } atom: 356 57L-HD1 D1 1.08 ambi=2 { CD1:23.1 } Unique peak: 210 (hx1)7.5 (hx2)7.02 (x1)115.1 745256 (label)?-? atom: 420 68Q-H N 7.51 ambi=1 { N:114.8 } atom: 228 36N-HD21 D2 7.05 ambi=2 { ND2:112.2 } AMBI peak: 210 (hx1)7.5 (hx2)7.02 (x1)115.1 745256 (label)?-? atom: 420 68Q-H N 7.51 ambi=1 { N:114.8 } atom: 260 41N-HD22 D2 7.01 ambi=2 { ND2:112.5 } AMBI peak: 214 (hx1)7.46 (hx2)7.97 (x1)114.9 1.18481e+06 (label)?-? atom: 212 34N-HD22 D2 7.44 ambi=2 { ND2:114.9 } atom: 406 65N-HD21 D2 7.94 ambi=2 { ND2:116.3 } PDB SYM SYMPdb peak: 217 (hx1)6.96 (hx2)7.96 (x1)114.9 1.55729e+06 (label)?-? atom: 211 34N-HD21 D2 6.96 ambi=2 { ND2:114.9 } atom: 406 65N-HD21 D2 7.94 ambi=2 { ND2:116.3 } PDB CF peak: 225 (hx1)8.9 (hx2)7.95 (x1)113.6 1.08016e+06 (label)?-? atom: 207 34N-H N 8.89 ambi=1 { N:113.6 } atom: 406 65N-HD21 D2 7.94 ambi=2 { ND2:116.3 } PDB peak: 233 (hx1)7.02 (hx2)7.63 (x1)113.1 5.78818e+06 (label)?-? atom: 347 56N-HD22 D2 7.01 ambi=2 { ND2:113.1 } atom: 44 7N-HD22 D2 7.6 ambi=2 { ND2:112.9 } AMBI peak: 233 (hx1)7.02 (hx2)7.63 (x1)113.1 5.78818e+06 (label)?-? atom: 347 56N-HD22 D2 7.01 ambi=2 { ND2:113.1 } atom: 259 41N-HD21 D2 7.64 ambi=2 { ND2:112.5 } AMBI peak: 234 (hx1)8.26 (hx2)8.77 (x1)113 1.93779e+06 (label)?-? atom: 247 39Q-HE22 E2 8.25 ambi=2 { NE2:113 } atom: 424 68Q-HE21 E2 8.75 ambi=2 { NE2:111.2 } PDB CF peak: 236 (hx1)8.26 (hx2)7.28 (x1)113 1.52311e+06 (label)?-? atom: 247 39Q-HE22 E2 8.25 ambi=2 { NE2:113 } atom: 425 68Q-HE22 E2 7.27 ambi=2 { NE2:111.2 } PDB CF SYMPdb peak: 237 (hx1)8.26 (hx2)0.96 (x1)113 2.97968e+06 (label)?-? atom: 247 39Q-HE22 E2 8.25 ambi=2 { NE2:113 } atom: 399 64L-HD1 D1 0.95 ambi=2 { CD1:23.5 } PDB peak: 237 (hx1)8.26 (hx2)0.96 (x1)113 2.97968e+06 (label)?-? atom: 247 39Q-HE22 E2 8.25 ambi=2 { NE2:113 } atom: 400 64L-HD2 D2 0.98 ambi=2 { CD2:24.7 } PDB peak: 238 (hx1)7.68 (hx2)0.96 (x1)113 4.00533e+06 (label)?-? atom: 246 39Q-HE21 E2 7.67 ambi=2 { NE2:113 } atom: 399 64L-HD1 D1 0.95 ambi=2 { CD1:23.5 } PDB peak: 238 (hx1)7.68 (hx2)0.96 (x1)113 4.00533e+06 (label)?-? atom: 246 39Q-HE21 E2 7.67 ambi=2 { NE2:113 } atom: 400 64L-HD2 D2 0.98 ambi=2 { CD2:24.7 } PDB peak: 239 (hx1)7.67 (hx2)7.28 (x1)113 1.49513e+06 (label)?-? atom: 246 39Q-HE21 E2 7.67 ambi=2 { NE2:113 } atom: 425 68Q-HE22 E2 7.27 ambi=2 { NE2:111.2 } PDB CF SYMPdb peak: 241 (hx1)7.68 (hx2)8.77 (x1)113 2.09043e+06 (label)?-? atom: 246 39Q-HE21 E2 7.67 ambi=2 { NE2:113 } atom: 424 68Q-HE21 E2 8.75 ambi=2 { NE2:111.2 } PDB SYM SYMPdb peak: 270 (hx1)8.77 (hx2)7.67 (x1)111.2 1.6073e+06 (label)?-? atom: 424 68Q-HE21 E2 8.75 ambi=2 { NE2:111.2 } atom: 246 39Q-HE21 E2 7.67 ambi=2 { NE2:113 } PDB SYM SYMPdb peak: 271 (hx1)8.77 (hx2)8.26 (x1)111.2 1.90137e+06 (label)?-? atom: 424 68Q-HE21 E2 8.75 ambi=2 { NE2:111.2 } atom: 247 39Q-HE22 E2 8.25 ambi=2 { NE2:113 } PDB CF peak: 272 (hx1)8.77 (hx2)8.56 (x1)111.2 1.33397e+06 (label)?-? atom: 424 68Q-HE21 E2 8.75 ambi=2 { NE2:111.2 } atom: 224 36N-H N 8.54 ambi=1 { N:119 } PDB peak: 273 (hx1)7.28 (hx2)7.67 (x1)111.2 1.6144e+06 (label)?-? atom: 425 68Q-HE22 E2 7.27 ambi=2 { NE2:111.2 } atom: 246 39Q-HE21 E2 7.67 ambi=2 { NE2:113 } PDB CF SYMPdb peak: 276 (hx1)7.28 (hx2)0.83 (x1)111.2 1.57548e+06 (label)?-? atom: 425 68Q-HE22 E2 7.27 ambi=2 { NE2:111.2 } atom: 221 35L-HD1 D1 0.84 ambi=2 { CD1:22.1 } PDB peak: 284 (hx1)7.28 (hx2)8.56 (x1)111.2 1.43531e+06 (label)?-? atom: 425 68Q-HE22 E2 7.27 ambi=2 { NE2:111.2 } atom: 224 36N-H N 8.54 ambi=1 { N:119 } PDB peak: 285 (hx1)7.28 (hx2)8.27 (x1)111.2 1.89288e+06 (label)?-? atom: 425 68Q-HE22 E2 7.27 ambi=2 { NE2:111.2 } atom: 247 39Q-HE22 E2 8.25 ambi=2 { NE2:113 } PDB SYMPdb peak: 289 (hx1)7.96 (hx2)0.61 (x1)116.4 535006 (label)?-? atom: 406 65N-HD21 D2 7.94 ambi=2 { ND2:116.3 } atom: 202 32L-HD2 D2 0.63 ambi=2 { CD2:27.1 } PDB