For BMRB entry 19484: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.249 -0.397 RESID 222 (S): H 8.648 8.648 8.303 0.345 RESID 223 (K): HA 4.338 4.338 4.336 0.002 RESID 223 (K): H 8.498 8.498 8.593 -0.095 RESID 224 (K): HA 4.257 4.257 4.370 -0.113 RESID 224 (K): H 8.368 8.368 8.415 -0.047 RESID 225 (K): HA 4.264 4.264 4.525 -0.261 RESID 225 (K): H 8.388 8.388 7.485 0.903 RESID 226 (D): HA 4.561 4.561 4.679 -0.118 RESID 226 (D): H 8.256 8.256 8.465 -0.209 RESID 227 (N): HA 4.677 4.677 4.789 -0.112 RESID 227 (N): H 8.363 8.363 7.974 0.389 RESID 228 (L): HA 4.279 4.279 3.964 0.315 RESID 228 (L): H 8.362 8.362 8.622 -0.260 RESID 229 (L): HA 4.210 4.210 3.833 0.377 RESID 229 (L): H 8.333 8.333 7.652 0.681 RESID 230 (F): HA 4.389 4.389 4.634 -0.245 RESID 230 (F): H 8.484 8.484 8.879 -0.395 RESID 231 (G): H 8.488 8.488 7.894 0.594 RESID 232 (S): HA 4.396 4.396 4.649 -0.253 RESID 232 (S): H 8.102 8.102 8.279 -0.177 RESID 233 (I): HA 3.959 3.959 4.114 -0.155 RESID 233 (I): H 7.993 7.993 7.383 0.610 RESID 234 (I): HA 3.989 3.989 3.804 0.185 RESID 234 (I): H 7.837 7.837 7.690 0.147 RESID 235 (S): HA 4.330 4.330 4.427 -0.097 RESID 235 (S): H 7.789 7.789 8.197 -0.408 RESID 236 (A): HA 4.361 4.361 4.525 -0.164 RESID 236 (A): H 7.729 7.729 7.837 -0.108 RESID 237 (V): HA 4.062 4.062 3.828 0.234 RESID 237 (V): H 7.475 7.475 7.944 -0.469 RESID 238 (D): HA 4.964 4.964 4.427 0.537 RESID 238 (D): H 8.330 8.330 8.580 -0.250 RESID 239 (P): HA 4.069 4.069 4.068 0.001 RESID 240 (V): HA 3.607 3.607 3.734 -0.127 RESID 240 (V): H 7.936 7.936 7.881 0.055 RESID 241 (A): HA 4.193 4.193 4.196 -0.003 RESID 241 (A): H 7.404 7.404 8.395 -0.991 RESID 242 (V): HA 3.548 3.548 3.913 -0.365 RESID 242 (V): H 7.592 7.592 7.454 0.138 RESID 243 (L): HA 4.019 4.019 4.035 -0.016 RESID 243 (L): H 7.989 7.989 8.464 -0.475 RESID 244 (A): HA 4.123 4.123 4.134 -0.011 RESID 244 (A): H 7.716 7.716 8.028 -0.312 RESID 245 (V): HA 3.784 3.784 3.938 -0.154 RESID 245 (V): H 7.502 7.502 7.264 0.238 RESID 246 (F): HA 4.246 4.246 4.318 -0.072 RESID 246 (F): H 7.986 7.986 7.979 0.007 RESID 247 (E): HA 4.095 4.095 4.414 -0.319 RESID 247 (E): H 8.063 8.063 8.427 -0.364 RESID 248 (E): HA 4.295 4.295 4.560 -0.265 RESID 248 (E): H 7.720 7.720 8.123 -0.403 RESID 249 (I): HA 4.037 4.037 4.836 -0.799 RESID 249 (I): H 7.374 7.374 7.036 0.338 RESID 251 (I): HA 3.902 3.902 3.365 0.537 RESID 251 (I): H 8.910 8.910 8.156 0.754 RESID 252 (N): HA 4.367 4.367 4.324 0.043 RESID 252 (N): H 8.801 8.801 8.697 0.104 RESID 253 (E): HA 4.231 4.231 3.443 0.788 RESID 253 (E): H 7.866 7.866 7.860 0.006 RESID 254 (L): HA 4.111 4.111 4.722 -0.611 RESID 254 (L): H 7.918 7.918 8.199 -0.281 RESID 255 (L): HA 4.024 4.024 4.362 -0.338 RESID 255 (L): H 8.364 8.364 7.751 0.613 RESID 256 (H): HA 4.432 4.432 4.470 -0.038 RESID 256 (H): H 7.865 7.865 8.303 -0.438 RESID 257 (I): HA 3.836 3.836 3.918 -0.082 RESID 257 (I): H 7.955 7.955 8.110 -0.155 RESID 258 (L): HA 4.056 4.056 4.392 -0.336 RESID 258 (L): H 8.099 8.099 7.441 0.658 RESID 259 (V): HA 3.761 3.761 3.752 0.009 RESID 259 (V): H 8.043 8.043 7.720 0.323 RESID 260 (F): HA 4.446 4.446 4.651 -0.205 RESID 260 (F): H 7.988 7.988 8.505 -0.517 RESID 261 (G): H 8.782 8.782 8.219 0.563 RESID 262 (E): HA 3.904 3.904 4.278 -0.374 RESID 262 (E): H 8.481 8.481 7.599 0.882 RESID 263 (S): HA 4.249 4.249 4.118 0.131 RESID 263 (S): H 8.013 8.013 7.831 0.182 RESID 264 (L): HA 4.185 4.185 4.190 -0.005 RESID 264 (L): H 7.741 7.741 7.742 -0.001 RESID 265 (L): HA 4.063 4.063 4.182 -0.119 RESID 265 (L): H 7.942 7.942 7.817 0.125 RESID 266 (N): HA 4.397 4.397 4.325 0.072 RESID 266 (N): H 8.148 8.148 8.897 -0.749 RESID 267 (D): HA 4.468 4.468 4.634 -0.166 RESID 267 (D): H 8.239 8.239 7.773 0.466 RESID 268 (A): HA 4.116 4.116 4.471 -0.355 RESID 268 (A): H 8.243 8.243 7.193 1.050 RESID 269 (V): HA 3.686 3.686 4.170 -0.484 RESID 269 (V): H 8.249 8.249 7.914 0.335 RESID 270 (T): HA 3.985 3.985 4.256 -0.271 RESID 270 (T): H 7.982 7.982 7.442 0.540 RESID 271 (V): HA 3.885 3.885 3.929 -0.044 RESID 271 (V): H 7.720 7.720 8.133 -0.413 RESID 272 (V): HA 3.879 3.879 3.880 -0.001 RESID 272 (V): H 7.792 7.792 7.691 0.101 RESID 273 (L): HA 4.215 4.215 4.093 0.122 RESID 273 (L): H 8.049 8.049 7.218 0.831 RESID 274 (Y): HA 4.601 4.601 4.846 -0.245 RESID 274 (Y): H 7.721 7.721 7.356 0.365 RESID 275 (K): HA 4.248 4.248 4.026 0.222 RESID 275 (K): H 7.832 7.832 7.897 -0.065 RESID 276 (K): HA 4.273 4.273 3.799 0.474 RESID 276 (K): H 8.174 8.174 8.533 -0.359 N HA C CA CB H RESID 223 (K): ----- 0.002 ----- ----- ----- -0.095 RESID 224 (K): ----- -0.113 ----- ----- ----- -0.047 RESID 225 (K): ----- -0.261 ----- ----- ----- 0.903 RESID 226 (D): ----- -0.118 ----- ----- ----- -0.209 RESID 227 (N): ----- -0.112 ----- ----- ----- 0.389 RESID 228 (L): ----- 0.315 ----- ----- ----- -0.260 RESID 229 (L): ----- 0.377 ----- ----- ----- 0.681 RESID 230 (F): ----- -0.245 ----- ----- ----- -0.395 RESID 231 (G): ----- ----- ----- ----- ----- 0.594 RESID 232 (S): ----- -0.253 ----- ----- ----- -0.177 RESID 233 (I): ----- -0.155 ----- ----- ----- 0.610 RESID 234 (I): ----- 0.185 ----- ----- ----- 0.147 RESID 235 (S): ----- -0.097 ----- ----- ----- -0.408 RESID 236 (A): ----- -0.164 ----- ----- ----- -0.108 RESID 237 (V): ----- 0.234 ----- ----- ----- -0.469 RESID 238 (D): ----- 0.537 ----- ----- ----- -0.250 RESID 239 (P): ----- 0.001 ----- ----- ----- ----- RESID 240 (V): ----- -0.127 ----- ----- ----- 0.055 RESID 241 (A): ----- -0.003 ----- ----- ----- -0.991 RESID 242 (V): ----- -0.365 ----- ----- ----- 0.138 RESID 243 (L): ----- -0.016 ----- ----- ----- -0.475 RESID 244 (A): ----- -0.011 ----- ----- ----- -0.312 RESID 245 (V): ----- -0.154 ----- ----- ----- 0.238 RESID 246 (F): ----- -0.072 ----- ----- ----- 0.007 RESID 247 (E): ----- -0.319 ----- ----- ----- -0.364 RESID 248 (E): ----- -0.265 ----- ----- ----- -0.403 RESID 249 (I): ----- -0.799 ----- ----- ----- 0.338 RESID 251 (I): ----- 0.537 ----- ----- ----- 0.754 RESID 252 (N): ----- 0.043 ----- ----- ----- 0.104 RESID 253 (E): ----- 0.788 ----- ----- ----- 0.006 RESID 254 (L): ----- -0.611 ----- ----- ----- -0.281 RESID 255 (L): ----- -0.338 ----- ----- ----- 0.613 RESID 256 (H): ----- -0.038 ----- ----- ----- -0.438 RESID 257 (I): ----- -0.082 ----- ----- ----- -0.155 RESID 258 (L): ----- -0.336 ----- ----- ----- 0.658 RESID 259 (V): ----- 0.009 ----- ----- ----- 0.323 RESID 260 (F): ----- -0.205 ----- ----- ----- -0.517 RESID 261 (G): ----- ----- ----- ----- ----- 0.563 RESID 262 (E): ----- -0.374 ----- ----- ----- 0.882 RESID 263 (S): ----- 0.131 ----- ----- ----- 0.182 RESID 264 (L): ----- -0.005 ----- ----- ----- -0.001 RESID 265 (L): ----- -0.119 ----- ----- ----- 0.125 RESID 266 (N): ----- 0.072 ----- ----- ----- -0.749 RESID 267 (D): ----- -0.166 ----- ----- ----- 0.466 RESID 268 (A): ----- -0.355 ----- ----- ----- 1.050 RESID 269 (V): ----- -0.484 ----- ----- ----- 0.335 RESID 270 (T): ----- -0.271 ----- ----- ----- 0.540 RESID 271 (V): ----- -0.044 ----- ----- ----- -0.413 RESID 272 (V): ----- -0.001 ----- ----- ----- 0.101 RESID 273 (L): ----- 0.122 ----- ----- ----- 0.831 RESID 274 (Y): ----- -0.245 ----- ----- ----- 0.365 RESID 275 (K): ----- 0.222 ----- ----- ----- -0.065 RESID 276 (K): ----- 0.474 ----- ----- ----- -0.359 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 56 Average Difference: 0.066 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 53 Average Difference: -0.083 +/- 0.462 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.747 -0.895 RESID 222 (S): H 8.648 8.648 8.109 0.539 RESID 223 (K): HA 4.338 4.338 4.672 -0.334 RESID 223 (K): H 8.498 8.498 8.199 0.299 RESID 224 (K): HA 4.257 4.257 4.449 -0.192 RESID 224 (K): H 8.368 8.368 8.663 -0.295 RESID 225 (K): HA 4.264 4.264 4.612 -0.348 RESID 225 (K): H 8.388 8.388 8.273 0.115 RESID 226 (D): HA 4.561 4.561 4.760 -0.199 RESID 226 (D): H 8.256 8.256 8.745 -0.489 RESID 227 (N): HA 4.677 4.677 4.737 -0.060 RESID 227 (N): H 8.363 8.363 8.011 0.352 RESID 228 (L): HA 4.279 4.279 4.325 -0.046 RESID 228 (L): H 8.362 8.362 8.672 -0.310 RESID 229 (L): HA 4.210 4.210 3.853 0.357 RESID 229 (L): H 8.333 8.333 8.699 -0.366 RESID 230 (F): HA 4.389 4.389 4.397 -0.008 RESID 230 (F): H 8.484 8.484 8.264 0.220 RESID 231 (G): H 8.488 8.488 8.324 0.164 RESID 232 (S): HA 4.396 4.396 4.619 -0.223 RESID 232 (S): H 8.102 8.102 7.700 0.402 RESID 233 (I): HA 3.959 3.959 4.025 -0.066 RESID 233 (I): H 7.993 7.993 8.277 -0.284 RESID 234 (I): HA 3.989 3.989 3.771 0.218 RESID 234 (I): H 7.837 7.837 7.554 0.283 RESID 235 (S): HA 4.330 4.330 4.432 -0.102 RESID 235 (S): H 7.789 7.789 8.356 -0.567 RESID 236 (A): HA 4.361 4.361 4.563 -0.202 RESID 236 (A): H 7.729 7.729 8.209 -0.480 RESID 237 (V): HA 4.062 4.062 4.058 0.004 RESID 237 (V): H 7.475 7.475 7.700 -0.225 RESID 238 (D): HA 4.964 4.964 4.432 0.532 RESID 238 (D): H 8.330 8.330 8.174 0.156 RESID 239 (P): HA 4.069 4.069 4.175 -0.106 RESID 240 (V): HA 3.607 3.607 3.791 -0.184 RESID 240 (V): H 7.936 7.936 7.963 -0.027 RESID 241 (A): HA 4.193 4.193 4.178 0.015 RESID 241 (A): H 7.404 7.404 8.305 -0.901 RESID 242 (V): HA 3.548 3.548 4.073 -0.525 RESID 242 (V): H 7.592 7.592 7.107 0.485 RESID 243 (L): HA 4.019 4.019 4.417 -0.398 RESID 243 (L): H 7.989 7.989 8.633 -0.644 RESID 244 (A): HA 4.123 4.123 4.053 0.070 RESID 244 (A): H 7.716 7.716 8.292 -0.576 RESID 245 (V): HA 3.784 3.784 3.849 -0.065 RESID 245 (V): H 7.502 7.502 7.379 0.123 RESID 246 (F): HA 4.246 4.246 4.078 0.168 RESID 246 (F): H 7.986 7.986 7.307 0.679 RESID 247 (E): HA 4.095 4.095 4.557 -0.462 RESID 247 (E): H 8.063 8.063 7.679 0.384 RESID 248 (E): HA 4.295 4.295 4.445 -0.150 RESID 248 (E): H 7.720 7.720 8.066 -0.346 RESID 249 (I): HA 4.037 4.037 4.247 -0.210 RESID 249 (I): H 7.374 7.374 7.908 -0.534 RESID 251 (I): HA 3.902 3.902 4.172 -0.270 RESID 251 (I): H 8.910 8.910 8.218 0.692 RESID 252 (N): HA 4.367 4.367 4.969 -0.602 RESID 252 (N): H 8.801 8.801 8.169 0.632 RESID 253 (E): HA 4.231 4.231 3.362 0.869 RESID 253 (E): H 7.866 7.866 8.814 -0.948 RESID 254 (L): HA 4.111 4.111 4.486 -0.375 RESID 254 (L): H 7.918 7.918 7.799 0.119 RESID 255 (L): HA 4.024 4.024 4.306 -0.282 RESID 255 (L): H 8.364 8.364 7.482 0.882 RESID 256 (H): HA 4.432 4.432 4.070 0.362 RESID 256 (H): H 7.865 7.865 8.203 -0.338 RESID 257 (I): HA 3.836 3.836 3.398 0.438 RESID 257 (I): H 7.955 7.955 8.066 -0.111 RESID 258 (L): HA 4.056 4.056 4.319 -0.263 RESID 258 (L): H 8.099 8.099 8.087 0.012 RESID 259 (V): HA 3.761 3.761 3.613 0.148 RESID 259 (V): H 8.043 8.043 7.427 0.616 RESID 260 (F): HA 4.446 4.446 4.350 0.096 RESID 260 (F): H 7.988 7.988 8.883 -0.895 RESID 261 (G): H 8.782 8.782 7.837 0.945 RESID 262 (E): HA 3.904 3.904 4.362 -0.458 RESID 262 (E): H 8.481 8.481 7.316 1.165 RESID 263 (S): HA 4.249 4.249 4.257 -0.008 RESID 263 (S): H 8.013 8.013 8.199 -0.186 RESID 264 (L): HA 4.185 4.185 4.609 -0.424 RESID 264 (L): H 7.741 7.741 7.520 0.221 RESID 265 (L): HA 4.063 4.063 4.455 -0.392 RESID 265 (L): H 7.942 7.942 7.384 0.558 RESID 266 (N): HA 4.397 4.397 4.373 0.024 RESID 266 (N): H 8.148 8.148 8.731 -0.583 RESID 267 (D): HA 4.468 4.468 4.617 -0.149 RESID 267 (D): H 8.239 8.239 7.882 0.357 RESID 268 (A): HA 4.116 4.116 4.407 -0.291 RESID 268 (A): H 8.243 8.243 7.863 0.380 RESID 269 (V): HA 3.686 3.686 4.055 -0.369 RESID 269 (V): H 8.249 8.249 7.830 0.419 RESID 270 (T): HA 3.985 3.985 4.381 -0.396 RESID 270 (T): H 7.982 7.982 7.665 0.317 RESID 271 (V): HA 3.885 3.885 3.503 0.382 RESID 271 (V): H 7.720 7.720 7.259 0.461 RESID 272 (V): HA 3.879 3.879 3.649 0.230 RESID 272 (V): H 7.792 7.792 8.055 -0.263 RESID 273 (L): HA 4.215 4.215 4.163 0.052 RESID 273 (L): H 8.049 8.049 7.463 0.586 RESID 274 (Y): HA 4.601 4.601 4.580 0.021 RESID 274 (Y): H 7.721 7.721 7.272 0.449 RESID 275 (K): HA 4.248 4.248 3.696 0.552 RESID 275 (K): H 7.832 7.832 8.260 -0.428 RESID 276 (K): HA 4.273 4.273 4.368 -0.095 RESID 276 (K): H 8.174 8.174 7.518 0.656 N HA C CA CB H RESID 223 (K): ----- -0.334 ----- ----- ----- 0.299 RESID 224 (K): ----- -0.192 ----- ----- ----- -0.295 RESID 225 (K): ----- -0.348 ----- ----- ----- 0.115 RESID 226 (D): ----- -0.199 ----- ----- ----- -0.489 RESID 227 (N): ----- -0.060 ----- ----- ----- 0.352 RESID 228 (L): ----- -0.046 ----- ----- ----- -0.310 RESID 229 (L): ----- 0.357 ----- ----- ----- -0.366 RESID 230 (F): ----- -0.008 ----- ----- ----- 0.220 RESID 231 (G): ----- ----- ----- ----- ----- 0.164 RESID 232 (S): ----- -0.223 ----- ----- ----- 0.402 RESID 233 (I): ----- -0.066 ----- ----- ----- -0.284 RESID 234 (I): ----- 0.218 ----- ----- ----- 0.283 RESID 235 (S): ----- -0.102 ----- ----- ----- -0.567 RESID 236 (A): ----- -0.202 ----- ----- ----- -0.480 RESID 237 (V): ----- 0.004 ----- ----- ----- -0.225 RESID 238 (D): ----- 0.532 ----- ----- ----- 0.156 RESID 239 (P): ----- -0.106 ----- ----- ----- ----- RESID 240 (V): ----- -0.184 ----- ----- ----- -0.027 RESID 241 (A): ----- 0.015 ----- ----- ----- -0.901 RESID 242 (V): ----- -0.525 ----- ----- ----- 0.485 RESID 243 (L): ----- -0.398 ----- ----- ----- -0.644 RESID 244 (A): ----- 0.070 ----- ----- ----- -0.576 RESID 245 (V): ----- -0.065 ----- ----- ----- 0.123 RESID 246 (F): ----- 0.168 ----- ----- ----- 0.679 RESID 247 (E): ----- -0.462 ----- ----- ----- 0.384 RESID 248 (E): ----- -0.150 ----- ----- ----- -0.346 RESID 249 (I): ----- -0.210 ----- ----- ----- -0.534 RESID 251 (I): ----- -0.270 ----- ----- ----- 0.692 RESID 252 (N): ----- -0.602 ----- ----- ----- 0.632 RESID 253 (E): ----- 0.869 ----- ----- ----- -0.948 RESID 254 (L): ----- -0.375 ----- ----- ----- 0.119 RESID 255 (L): ----- -0.282 ----- ----- ----- 0.882 RESID 256 (H): ----- 0.362 ----- ----- ----- -0.338 RESID 257 (I): ----- 0.438 ----- ----- ----- -0.111 RESID 258 (L): ----- -0.263 ----- ----- ----- 0.012 RESID 259 (V): ----- 0.148 ----- ----- ----- 0.616 RESID 260 (F): ----- 0.096 ----- ----- ----- -0.895 RESID 261 (G): ----- ----- ----- ----- ----- 0.945 RESID 262 (E): ----- -0.458 ----- ----- ----- 1.165 RESID 263 (S): ----- -0.008 ----- ----- ----- -0.186 RESID 264 (L): ----- -0.424 ----- ----- ----- 0.221 RESID 265 (L): ----- -0.392 ----- ----- ----- 0.558 RESID 266 (N): ----- 0.024 ----- ----- ----- -0.583 RESID 267 (D): ----- -0.149 ----- ----- ----- 0.357 RESID 268 (A): ----- -0.291 ----- ----- ----- 0.380 RESID 269 (V): ----- -0.369 ----- ----- ----- 0.419 RESID 270 (T): ----- -0.396 ----- ----- ----- 0.317 RESID 271 (V): ----- 0.382 ----- ----- ----- 0.461 RESID 272 (V): ----- 0.230 ----- ----- ----- -0.263 RESID 273 (L): ----- 0.052 ----- ----- ----- 0.586 RESID 274 (Y): ----- 0.021 ----- ----- ----- 0.449 RESID 275 (K): ----- 0.552 ----- ----- ----- -0.428 RESID 276 (K): ----- -0.095 ----- ----- ----- 0.656 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 56 Average Difference: 0.057 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 53 Average Difference: -0.073 +/- 0.509 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.341 -0.489 RESID 222 (S): H 8.648 8.648 8.156 0.492 RESID 223 (K): HA 4.338 4.338 4.425 -0.087 RESID 223 (K): H 8.498 8.498 8.258 0.240 RESID 224 (K): HA 4.257 4.257 4.427 -0.170 RESID 224 (K): H 8.368 8.368 8.440 -0.072 RESID 225 (K): HA 4.264 4.264 4.474 -0.210 RESID 225 (K): H 8.388 8.388 7.825 0.563 RESID 226 (D): HA 4.561 4.561 4.429 0.132 RESID 226 (D): H 8.256 8.256 8.563 -0.307 RESID 227 (N): HA 4.677 4.677 4.856 -0.179 RESID 227 (N): H 8.363 8.363 8.095 0.268 RESID 228 (L): HA 4.279 4.279 4.545 -0.266 RESID 228 (L): H 8.362 8.362 8.029 0.333 RESID 229 (L): HA 4.210 4.210 4.371 -0.161 RESID 229 (L): H 8.333 8.333 7.436 0.897 RESID 230 (F): HA 4.389 4.389 4.449 -0.060 RESID 230 (F): H 8.484 8.484 7.340 1.144 RESID 231 (G): H 8.488 8.488 8.133 0.355 RESID 232 (S): HA 4.396 4.396 4.586 -0.190 RESID 232 (S): H 8.102 8.102 7.823 0.279 RESID 233 (I): HA 3.959 3.959 4.092 -0.133 RESID 233 (I): H 7.993 7.993 8.677 -0.684 RESID 234 (I): HA 3.989 3.989 3.810 0.179 RESID 234 (I): H 7.837 7.837 7.907 -0.070 RESID 235 (S): HA 4.330 4.330 4.465 -0.135 RESID 235 (S): H 7.789 7.789 8.163 -0.374 RESID 236 (A): HA 4.361 4.361 4.493 -0.132 RESID 236 (A): H 7.729 7.729 7.968 -0.239 RESID 237 (V): HA 4.062 4.062 3.935 0.127 RESID 237 (V): H 7.475 7.475 7.800 -0.325 RESID 238 (D): HA 4.964 4.964 5.111 -0.147 RESID 238 (D): H 8.330 8.330 8.318 0.012 RESID 239 (P): HA 4.069 4.069 4.163 -0.094 RESID 240 (V): HA 3.607 3.607 3.818 -0.211 RESID 240 (V): H 7.936 7.936 7.810 0.126 RESID 241 (A): HA 4.193 4.193 4.269 -0.076 RESID 241 (A): H 7.404 7.404 8.416 -1.012 RESID 242 (V): HA 3.548 3.548 3.921 -0.373 RESID 242 (V): H 7.592 7.592 7.731 -0.139 RESID 243 (L): HA 4.019 4.019 4.368 -0.349 RESID 243 (L): H 7.989 7.989 8.688 -0.699 RESID 244 (A): HA 4.123 4.123 4.157 -0.034 RESID 244 (A): H 7.716 7.716 7.852 -0.136 RESID 245 (V): HA 3.784 3.784 3.876 -0.092 RESID 245 (V): H 7.502 7.502 7.144 0.358 RESID 246 (F): HA 4.246 4.246 4.060 0.186 RESID 246 (F): H 7.986 7.986 7.587 0.399 RESID 247 (E): HA 4.095 4.095 4.319 -0.224 RESID 247 (E): H 8.063 8.063 7.946 0.117 RESID 248 (E): HA 4.295 4.295 4.625 -0.330 RESID 248 (E): H 7.720 7.720 8.234 -0.514 RESID 249 (I): HA 4.037 4.037 4.515 -0.478 RESID 249 (I): H 7.374 7.374 7.936 -0.562 RESID 251 (I): HA 3.902 3.902 3.925 -0.023 RESID 251 (I): H 8.910 8.910 8.254 0.656 RESID 252 (N): HA 4.367 4.367 4.862 -0.495 RESID 252 (N): H 8.801 8.801 8.901 -0.100 RESID 253 (E): HA 4.231 4.231 3.086 1.145 RESID 253 (E): H 7.866 7.866 8.725 -0.859 RESID 254 (L): HA 4.111 4.111 3.992 0.119 RESID 254 (L): H 7.918 7.918 8.151 -0.233 RESID 255 (L): HA 4.024 4.024 4.362 -0.338 RESID 255 (L): H 8.364 8.364 8.529 -0.165 RESID 256 (H): HA 4.432 4.432 4.623 -0.191 RESID 256 (H): H 7.865 7.865 7.855 0.010 RESID 257 (I): HA 3.836 3.836 3.553 0.283 RESID 257 (I): H 7.955 7.955 8.758 -0.803 RESID 258 (L): HA 4.056 4.056 4.229 -0.173 RESID 258 (L): H 8.099 8.099 7.657 0.442 RESID 259 (V): HA 3.761 3.761 3.502 0.259 RESID 259 (V): H 8.043 8.043 7.796 0.247 RESID 260 (F): HA 4.446 4.446 4.271 0.175 RESID 260 (F): H 7.988 7.988 8.905 -0.917 RESID 261 (G): H 8.782 8.782 7.492 1.290 RESID 262 (E): HA 3.904 3.904 3.899 0.005 RESID 262 (E): H 8.481 8.481 7.794 0.687 RESID 263 (S): HA 4.249 4.249 4.061 0.188 RESID 263 (S): H 8.013 8.013 7.691 0.322 RESID 264 (L): HA 4.185 4.185 4.174 0.011 RESID 264 (L): H 7.741 7.741 8.125 -0.384 RESID 265 (L): HA 4.063 4.063 3.782 0.281 RESID 265 (L): H 7.942 7.942 7.822 0.119 RESID 266 (N): HA 4.397 4.397 4.274 0.123 RESID 266 (N): H 8.148 8.148 8.445 -0.297 RESID 267 (D): HA 4.468 4.468 4.611 -0.143 RESID 267 (D): H 8.239 8.239 7.668 0.571 RESID 268 (A): HA 4.116 4.116 4.317 -0.201 RESID 268 (A): H 8.243 8.243 7.998 0.245 RESID 269 (V): HA 3.686 3.686 4.128 -0.442 RESID 269 (V): H 8.249 8.249 8.249 0.000 RESID 270 (T): HA 3.985 3.985 4.382 -0.397 RESID 270 (T): H 7.982 7.982 7.657 0.325 RESID 271 (V): HA 3.885 3.885 3.227 0.658 RESID 271 (V): H 7.720 7.720 7.834 -0.114 RESID 272 (V): HA 3.879 3.879 3.646 0.233 RESID 272 (V): H 7.792 7.792 7.633 0.159 RESID 273 (L): HA 4.215 4.215 4.131 0.084 RESID 273 (L): H 8.049 8.049 7.275 0.774 RESID 274 (Y): HA 4.601 4.601 4.651 -0.050 RESID 274 (Y): H 7.721 7.721 7.416 0.305 RESID 275 (K): HA 4.248 4.248 3.623 0.625 RESID 275 (K): H 7.832 7.832 8.053 -0.221 RESID 276 (K): HA 4.273 4.273 4.298 -0.025 RESID 276 (K): H 8.174 8.174 7.834 0.340 N HA C CA CB H RESID 223 (K): ----- -0.087 ----- ----- ----- 0.240 RESID 224 (K): ----- -0.170 ----- ----- ----- -0.072 RESID 225 (K): ----- -0.210 ----- ----- ----- 0.563 RESID 226 (D): ----- 0.132 ----- ----- ----- -0.307 RESID 227 (N): ----- -0.179 ----- ----- ----- 0.268 RESID 228 (L): ----- -0.266 ----- ----- ----- 0.333 RESID 229 (L): ----- -0.161 ----- ----- ----- 0.897 RESID 230 (F): ----- -0.060 ----- ----- ----- 1.144 RESID 231 (G): ----- ----- ----- ----- ----- 0.355 RESID 232 (S): ----- -0.190 ----- ----- ----- 0.279 RESID 233 (I): ----- -0.133 ----- ----- ----- -0.684 RESID 234 (I): ----- 0.179 ----- ----- ----- -0.070 RESID 235 (S): ----- -0.135 ----- ----- ----- -0.374 RESID 236 (A): ----- -0.132 ----- ----- ----- -0.239 RESID 237 (V): ----- 0.127 ----- ----- ----- -0.325 RESID 238 (D): ----- -0.147 ----- ----- ----- 0.012 RESID 239 (P): ----- -0.094 ----- ----- ----- ----- RESID 240 (V): ----- -0.211 ----- ----- ----- 0.126 RESID 241 (A): ----- -0.076 ----- ----- ----- -1.012 RESID 242 (V): ----- -0.373 ----- ----- ----- -0.139 RESID 243 (L): ----- -0.349 ----- ----- ----- -0.699 RESID 244 (A): ----- -0.034 ----- ----- ----- -0.136 RESID 245 (V): ----- -0.092 ----- ----- ----- 0.358 RESID 246 (F): ----- 0.186 ----- ----- ----- 0.399 RESID 247 (E): ----- -0.224 ----- ----- ----- 0.117 RESID 248 (E): ----- -0.330 ----- ----- ----- -0.514 RESID 249 (I): ----- -0.478 ----- ----- ----- -0.562 RESID 251 (I): ----- -0.023 ----- ----- ----- 0.656 RESID 252 (N): ----- -0.495 ----- ----- ----- -0.100 RESID 253 (E): ----- 1.145 ----- ----- ----- -0.859 RESID 254 (L): ----- 0.119 ----- ----- ----- -0.233 RESID 255 (L): ----- -0.338 ----- ----- ----- -0.165 RESID 256 (H): ----- -0.191 ----- ----- ----- 0.010 RESID 257 (I): ----- 0.283 ----- ----- ----- -0.803 RESID 258 (L): ----- -0.173 ----- ----- ----- 0.442 RESID 259 (V): ----- 0.259 ----- ----- ----- 0.247 RESID 260 (F): ----- 0.175 ----- ----- ----- -0.917 RESID 261 (G): ----- ----- ----- ----- ----- 1.290 RESID 262 (E): ----- 0.005 ----- ----- ----- 0.687 RESID 263 (S): ----- 0.188 ----- ----- ----- 0.322 RESID 264 (L): ----- 0.011 ----- ----- ----- -0.384 RESID 265 (L): ----- 0.281 ----- ----- ----- 0.119 RESID 266 (N): ----- 0.123 ----- ----- ----- -0.297 RESID 267 (D): ----- -0.143 ----- ----- ----- 0.571 RESID 268 (A): ----- -0.201 ----- ----- ----- 0.245 RESID 269 (V): ----- -0.442 ----- ----- ----- 0.000 RESID 270 (T): ----- -0.397 ----- ----- ----- 0.325 RESID 271 (V): ----- 0.658 ----- ----- ----- -0.114 RESID 272 (V): ----- 0.233 ----- ----- ----- 0.159 RESID 273 (L): ----- 0.084 ----- ----- ----- 0.774 RESID 274 (Y): ----- -0.050 ----- ----- ----- 0.305 RESID 275 (K): ----- 0.625 ----- ----- ----- -0.221 RESID 276 (K): ----- -0.025 ----- ----- ----- 0.340 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 56 Average Difference: 0.009 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 53 Average Difference: -0.054 +/- 0.503 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.667 -0.815 RESID 222 (S): H 8.648 8.648 7.980 0.668 RESID 223 (K): HA 4.338 4.338 4.350 -0.012 RESID 223 (K): H 8.498 8.498 8.387 0.111 RESID 224 (K): HA 4.257 4.257 4.405 -0.148 RESID 224 (K): H 8.368 8.368 8.165 0.203 RESID 225 (K): HA 4.264 4.264 4.476 -0.212 RESID 225 (K): H 8.388 8.388 7.595 0.793 RESID 226 (D): HA 4.561 4.561 4.560 0.001 RESID 226 (D): H 8.256 8.256 8.475 -0.219 RESID 227 (N): HA 4.677 4.677 4.914 -0.237 RESID 227 (N): H 8.363 8.363 8.304 0.059 RESID 228 (L): HA 4.279 4.279 3.985 0.294 RESID 228 (L): H 8.362 8.362 8.148 0.214 RESID 229 (L): HA 4.210 4.210 3.850 0.360 RESID 229 (L): H 8.333 8.333 7.785 0.548 RESID 230 (F): HA 4.389 4.389 4.363 0.026 RESID 230 (F): H 8.484 8.484 8.332 0.152 RESID 231 (G): H 8.488 8.488 8.081 0.407 RESID 232 (S): HA 4.396 4.396 4.700 -0.304 RESID 232 (S): H 8.102 8.102 7.940 0.162 RESID 233 (I): HA 3.959 3.959 4.137 -0.178 RESID 233 (I): H 7.993 7.993 8.402 -0.409 RESID 234 (I): HA 3.989 3.989 3.733 0.256 RESID 234 (I): H 7.837 7.837 7.544 0.293 RESID 235 (S): HA 4.330 4.330 4.326 0.004 RESID 235 (S): H 7.789 7.789 8.258 -0.469 RESID 236 (A): HA 4.361 4.361 4.615 -0.254 RESID 236 (A): H 7.729 7.729 8.115 -0.386 RESID 237 (V): HA 4.062 4.062 3.826 0.236 RESID 237 (V): H 7.475 7.475 7.747 -0.272 RESID 238 (D): HA 4.964 4.964 4.435 0.529 RESID 238 (D): H 8.330 8.330 8.130 0.200 RESID 239 (P): HA 4.069 4.069 4.098 -0.029 RESID 240 (V): HA 3.607 3.607 3.813 -0.206 RESID 240 (V): H 7.936 7.936 7.751 0.185 RESID 241 (A): HA 4.193 4.193 4.169 0.024 RESID 241 (A): H 7.404 7.404 8.435 -1.031 RESID 242 (V): HA 3.548 3.548 3.983 -0.435 RESID 242 (V): H 7.592 7.592 7.767 -0.175 RESID 243 (L): HA 4.019 4.019 4.430 -0.411 RESID 243 (L): H 7.989 7.989 8.496 -0.507 RESID 244 (A): HA 4.123 4.123 4.142 -0.019 RESID 244 (A): H 7.716 7.716 7.808 -0.092 RESID 245 (V): HA 3.784 3.784 3.885 -0.101 RESID 245 (V): H 7.502 7.502 7.193 0.309 RESID 246 (F): HA 4.246 4.246 4.114 0.132 RESID 246 (F): H 7.986 7.986 7.361 0.625 RESID 247 (E): HA 4.095 4.095 4.212 -0.117 RESID 247 (E): H 8.063 8.063 8.363 -0.300 RESID 248 (E): HA 4.295 4.295 4.430 -0.135 RESID 248 (E): H 7.720 7.720 8.249 -0.529 RESID 249 (I): HA 4.037 4.037 4.413 -0.376 RESID 249 (I): H 7.374 7.374 7.393 -0.019 RESID 251 (I): HA 3.902 3.902 4.117 -0.215 RESID 251 (I): H 8.910 8.910 8.394 0.516 RESID 252 (N): HA 4.367 4.367 4.846 -0.479 RESID 252 (N): H 8.801 8.801 8.168 0.633 RESID 253 (E): HA 4.231 4.231 3.572 0.659 RESID 253 (E): H 7.866 7.866 8.342 -0.476 RESID 254 (L): HA 4.111 4.111 4.581 -0.470 RESID 254 (L): H 7.918 7.918 7.593 0.325 RESID 255 (L): HA 4.024 4.024 4.565 -0.541 RESID 255 (L): H 8.364 8.364 7.638 0.726 RESID 256 (H): HA 4.432 4.432 4.618 -0.186 RESID 256 (H): H 7.865 7.865 8.064 -0.199 RESID 257 (I): HA 3.836 3.836 3.659 0.177 RESID 257 (I): H 7.955 7.955 7.819 0.136 RESID 258 (L): HA 4.056 4.056 4.243 -0.187 RESID 258 (L): H 8.099 8.099 7.458 0.641 RESID 259 (V): HA 3.761 3.761 3.974 -0.213 RESID 259 (V): H 8.043 8.043 7.848 0.195 RESID 260 (F): HA 4.446 4.446 4.564 -0.118 RESID 260 (F): H 7.988 7.988 9.001 -1.013 RESID 261 (G): H 8.782 8.782 7.581 1.201 RESID 262 (E): HA 3.904 3.904 3.987 -0.083 RESID 262 (E): H 8.481 8.481 7.996 0.485 RESID 263 (S): HA 4.249 4.249 4.182 0.067 RESID 263 (S): H 8.013 8.013 7.777 0.236 RESID 264 (L): HA 4.185 4.185 4.203 -0.018 RESID 264 (L): H 7.741 7.741 7.103 0.638 RESID 265 (L): HA 4.063 4.063 4.297 -0.234 RESID 265 (L): H 7.942 7.942 7.954 -0.012 RESID 266 (N): HA 4.397 4.397 4.363 0.034 RESID 266 (N): H 8.148 8.148 8.825 -0.677 RESID 267 (D): HA 4.468 4.468 4.564 -0.096 RESID 267 (D): H 8.239 8.239 7.826 0.413 RESID 268 (A): HA 4.116 4.116 4.388 -0.272 RESID 268 (A): H 8.243 8.243 7.345 0.898 RESID 269 (V): HA 3.686 3.686 4.065 -0.379 RESID 269 (V): H 8.249 8.249 7.874 0.375 RESID 270 (T): HA 3.985 3.985 4.384 -0.399 RESID 270 (T): H 7.982 7.982 7.706 0.276 RESID 271 (V): HA 3.885 3.885 3.540 0.345 RESID 271 (V): H 7.720 7.720 7.471 0.249 RESID 272 (V): HA 3.879 3.879 3.744 0.135 RESID 272 (V): H 7.792 7.792 7.970 -0.178 RESID 273 (L): HA 4.215 4.215 4.263 -0.048 RESID 273 (L): H 8.049 8.049 7.322 0.727 RESID 274 (Y): HA 4.601 4.601 4.742 -0.141 RESID 274 (Y): H 7.721 7.721 7.545 0.176 RESID 275 (K): HA 4.248 4.248 3.567 0.681 RESID 275 (K): H 7.832 7.832 7.934 -0.102 RESID 276 (K): HA 4.273 4.273 4.263 0.010 RESID 276 (K): H 8.174 8.174 7.366 0.808 N HA C CA CB H RESID 223 (K): ----- -0.012 ----- ----- ----- 0.111 RESID 224 (K): ----- -0.148 ----- ----- ----- 0.203 RESID 225 (K): ----- -0.212 ----- ----- ----- 0.793 RESID 226 (D): ----- 0.001 ----- ----- ----- -0.219 RESID 227 (N): ----- -0.237 ----- ----- ----- 0.059 RESID 228 (L): ----- 0.294 ----- ----- ----- 0.214 RESID 229 (L): ----- 0.360 ----- ----- ----- 0.548 RESID 230 (F): ----- 0.026 ----- ----- ----- 0.152 RESID 231 (G): ----- ----- ----- ----- ----- 0.407 RESID 232 (S): ----- -0.304 ----- ----- ----- 0.162 RESID 233 (I): ----- -0.178 ----- ----- ----- -0.409 RESID 234 (I): ----- 0.256 ----- ----- ----- 0.293 RESID 235 (S): ----- 0.004 ----- ----- ----- -0.469 RESID 236 (A): ----- -0.254 ----- ----- ----- -0.386 RESID 237 (V): ----- 0.236 ----- ----- ----- -0.272 RESID 238 (D): ----- 0.529 ----- ----- ----- 0.200 RESID 239 (P): ----- -0.029 ----- ----- ----- ----- RESID 240 (V): ----- -0.206 ----- ----- ----- 0.185 RESID 241 (A): ----- 0.024 ----- ----- ----- -1.031 RESID 242 (V): ----- -0.435 ----- ----- ----- -0.175 RESID 243 (L): ----- -0.411 ----- ----- ----- -0.507 RESID 244 (A): ----- -0.019 ----- ----- ----- -0.092 RESID 245 (V): ----- -0.101 ----- ----- ----- 0.309 RESID 246 (F): ----- 0.132 ----- ----- ----- 0.625 RESID 247 (E): ----- -0.117 ----- ----- ----- -0.300 RESID 248 (E): ----- -0.135 ----- ----- ----- -0.529 RESID 249 (I): ----- -0.376 ----- ----- ----- -0.019 RESID 251 (I): ----- -0.215 ----- ----- ----- 0.516 RESID 252 (N): ----- -0.479 ----- ----- ----- 0.633 RESID 253 (E): ----- 0.659 ----- ----- ----- -0.476 RESID 254 (L): ----- -0.470 ----- ----- ----- 0.325 RESID 255 (L): ----- -0.541 ----- ----- ----- 0.726 RESID 256 (H): ----- -0.186 ----- ----- ----- -0.199 RESID 257 (I): ----- 0.177 ----- ----- ----- 0.136 RESID 258 (L): ----- -0.187 ----- ----- ----- 0.641 RESID 259 (V): ----- -0.213 ----- ----- ----- 0.195 RESID 260 (F): ----- -0.118 ----- ----- ----- -1.013 RESID 261 (G): ----- ----- ----- ----- ----- 1.201 RESID 262 (E): ----- -0.083 ----- ----- ----- 0.485 RESID 263 (S): ----- 0.067 ----- ----- ----- 0.236 RESID 264 (L): ----- -0.018 ----- ----- ----- 0.638 RESID 265 (L): ----- -0.234 ----- ----- ----- -0.012 RESID 266 (N): ----- 0.034 ----- ----- ----- -0.677 RESID 267 (D): ----- -0.096 ----- ----- ----- 0.413 RESID 268 (A): ----- -0.272 ----- ----- ----- 0.898 RESID 269 (V): ----- -0.379 ----- ----- ----- 0.375 RESID 270 (T): ----- -0.399 ----- ----- ----- 0.276 RESID 271 (V): ----- 0.345 ----- ----- ----- 0.249 RESID 272 (V): ----- 0.135 ----- ----- ----- -0.178 RESID 273 (L): ----- -0.048 ----- ----- ----- 0.727 RESID 274 (Y): ----- -0.141 ----- ----- ----- 0.176 RESID 275 (K): ----- 0.681 ----- ----- ----- -0.102 RESID 276 (K): ----- 0.010 ----- ----- ----- 0.808 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 56 Average Difference: 0.058 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 53 Average Difference: -0.142 +/- 0.477 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.630 -0.778 RESID 222 (S): H 8.648 8.648 8.400 0.248 RESID 223 (K): HA 4.338 4.338 4.107 0.231 RESID 223 (K): H 8.498 8.498 8.077 0.421 RESID 224 (K): HA 4.257 4.257 4.144 0.113 RESID 224 (K): H 8.368 8.368 8.310 0.058 RESID 225 (K): HA 4.264 4.264 4.518 -0.254 RESID 225 (K): H 8.388 8.388 7.984 0.404 RESID 226 (D): HA 4.561 4.561 4.741 -0.180 RESID 226 (D): H 8.256 8.256 8.913 -0.657 RESID 227 (N): HA 4.677 4.677 4.665 0.012 RESID 227 (N): H 8.363 8.363 8.123 0.240 RESID 228 (L): HA 4.279 4.279 4.325 -0.046 RESID 228 (L): H 8.362 8.362 8.408 -0.046 RESID 229 (L): HA 4.210 4.210 4.184 0.026 RESID 229 (L): H 8.333 8.333 8.808 -0.475 RESID 230 (F): HA 4.389 4.389 4.624 -0.235 RESID 230 (F): H 8.484 8.484 7.948 0.536 RESID 231 (G): H 8.488 8.488 8.299 0.189 RESID 232 (S): HA 4.396 4.396 4.657 -0.261 RESID 232 (S): H 8.102 8.102 7.667 0.435 RESID 233 (I): HA 3.959 3.959 4.026 -0.067 RESID 233 (I): H 7.993 7.993 7.374 0.619 RESID 234 (I): HA 3.989 3.989 3.782 0.207 RESID 234 (I): H 7.837 7.837 7.680 0.157 RESID 235 (S): HA 4.330 4.330 4.416 -0.086 RESID 235 (S): H 7.789 7.789 8.131 -0.342 RESID 236 (A): HA 4.361 4.361 4.540 -0.179 RESID 236 (A): H 7.729 7.729 7.828 -0.099 RESID 237 (V): HA 4.062 4.062 3.828 0.234 RESID 237 (V): H 7.475 7.475 7.741 -0.266 RESID 238 (D): HA 4.964 4.964 4.411 0.553 RESID 238 (D): H 8.330 8.330 8.489 -0.159 RESID 239 (P): HA 4.069 4.069 4.029 0.040 RESID 240 (V): HA 3.607 3.607 3.767 -0.160 RESID 240 (V): H 7.936 7.936 7.707 0.229 RESID 241 (A): HA 4.193 4.193 4.263 -0.071 RESID 241 (A): H 7.404 7.404 8.399 -0.995 RESID 242 (V): HA 3.548 3.548 3.944 -0.396 RESID 242 (V): H 7.592 7.592 7.637 -0.045 RESID 243 (L): HA 4.019 4.019 3.853 0.166 RESID 243 (L): H 7.989 7.989 8.199 -0.210 RESID 244 (A): HA 4.123 4.123 4.108 0.015 RESID 244 (A): H 7.716 7.716 7.674 0.042 RESID 245 (V): HA 3.784 3.784 3.962 -0.178 RESID 245 (V): H 7.502 7.502 7.181 0.321 RESID 246 (F): HA 4.246 4.246 4.282 -0.036 RESID 246 (F): H 7.986 7.986 8.272 -0.286 RESID 247 (E): HA 4.095 4.095 4.334 -0.239 RESID 247 (E): H 8.063 8.063 7.969 0.094 RESID 248 (E): HA 4.295 4.295 4.403 -0.108 RESID 248 (E): H 7.720 7.720 8.145 -0.425 RESID 249 (I): HA 4.037 4.037 4.071 -0.034 RESID 249 (I): H 7.374 7.374 6.954 0.420 RESID 251 (I): HA 3.902 3.902 4.143 -0.241 RESID 251 (I): H 8.910 8.910 7.725 1.185 RESID 252 (N): HA 4.367 4.367 4.615 -0.248 RESID 252 (N): H 8.801 8.801 8.594 0.207 RESID 253 (E): HA 4.231 4.231 4.210 0.021 RESID 253 (E): H 7.866 7.866 8.119 -0.253 RESID 254 (L): HA 4.111 4.111 4.404 -0.293 RESID 254 (L): H 7.918 7.918 7.534 0.384 RESID 255 (L): HA 4.024 4.024 4.433 -0.409 RESID 255 (L): H 8.364 8.364 7.442 0.922 RESID 256 (H): HA 4.432 4.432 4.273 0.159 RESID 256 (H): H 7.865 7.865 8.072 -0.207 RESID 257 (I): HA 3.836 3.836 3.769 0.067 RESID 257 (I): H 7.955 7.955 7.923 0.032 RESID 258 (L): HA 4.056 4.056 4.160 -0.104 RESID 258 (L): H 8.099 8.099 8.362 -0.263 RESID 259 (V): HA 3.761 3.761 3.722 0.039 RESID 259 (V): H 8.043 8.043 7.710 0.333 RESID 260 (F): HA 4.446 4.446 4.527 -0.081 RESID 260 (F): H 7.988 7.988 7.640 0.348 RESID 261 (G): H 8.782 8.782 7.429 1.353 RESID 262 (E): HA 3.904 3.904 4.192 -0.288 RESID 262 (E): H 8.481 8.481 7.123 1.358 RESID 263 (S): HA 4.249 4.249 4.153 0.096 RESID 263 (S): H 8.013 8.013 8.686 -0.673 RESID 264 (L): HA 4.185 4.185 4.643 -0.458 RESID 264 (L): H 7.741 7.741 7.296 0.445 RESID 265 (L): HA 4.063 4.063 4.278 -0.215 RESID 265 (L): H 7.942 7.942 7.856 0.086 RESID 266 (N): HA 4.397 4.397 4.434 -0.037 RESID 266 (N): H 8.148 8.148 8.820 -0.672 RESID 267 (D): HA 4.468 4.468 4.600 -0.132 RESID 267 (D): H 8.239 8.239 7.739 0.500 RESID 268 (A): HA 4.116 4.116 4.375 -0.259 RESID 268 (A): H 8.243 8.243 7.432 0.811 RESID 269 (V): HA 3.686 3.686 4.033 -0.347 RESID 269 (V): H 8.249 8.249 7.830 0.419 RESID 270 (T): HA 3.985 3.985 4.312 -0.327 RESID 270 (T): H 7.982 7.982 7.687 0.295 RESID 271 (V): HA 3.885 3.885 3.225 0.660 RESID 271 (V): H 7.720 7.720 7.419 0.301 RESID 272 (V): HA 3.879 3.879 3.618 0.261 RESID 272 (V): H 7.792 7.792 8.079 -0.287 RESID 273 (L): HA 4.215 4.215 4.091 0.124 RESID 273 (L): H 8.049 8.049 7.400 0.649 RESID 274 (Y): HA 4.601 4.601 4.482 0.119 RESID 274 (Y): H 7.721 7.721 7.196 0.525 RESID 275 (K): HA 4.248 4.248 4.353 -0.105 RESID 275 (K): H 7.832 7.832 7.493 0.339 RESID 276 (K): HA 4.273 4.273 4.094 0.179 RESID 276 (K): H 8.174 8.174 7.650 0.524 N HA C CA CB H RESID 223 (K): ----- 0.231 ----- ----- ----- 0.421 RESID 224 (K): ----- 0.113 ----- ----- ----- 0.058 RESID 225 (K): ----- -0.254 ----- ----- ----- 0.404 RESID 226 (D): ----- -0.180 ----- ----- ----- -0.657 RESID 227 (N): ----- 0.012 ----- ----- ----- 0.240 RESID 228 (L): ----- -0.046 ----- ----- ----- -0.046 RESID 229 (L): ----- 0.026 ----- ----- ----- -0.475 RESID 230 (F): ----- -0.235 ----- ----- ----- 0.536 RESID 231 (G): ----- ----- ----- ----- ----- 0.189 RESID 232 (S): ----- -0.261 ----- ----- ----- 0.435 RESID 233 (I): ----- -0.067 ----- ----- ----- 0.619 RESID 234 (I): ----- 0.207 ----- ----- ----- 0.157 RESID 235 (S): ----- -0.086 ----- ----- ----- -0.342 RESID 236 (A): ----- -0.179 ----- ----- ----- -0.099 RESID 237 (V): ----- 0.234 ----- ----- ----- -0.266 RESID 238 (D): ----- 0.553 ----- ----- ----- -0.159 RESID 239 (P): ----- 0.040 ----- ----- ----- ----- RESID 240 (V): ----- -0.160 ----- ----- ----- 0.229 RESID 241 (A): ----- -0.071 ----- ----- ----- -0.995 RESID 242 (V): ----- -0.396 ----- ----- ----- -0.045 RESID 243 (L): ----- 0.166 ----- ----- ----- -0.210 RESID 244 (A): ----- 0.015 ----- ----- ----- 0.042 RESID 245 (V): ----- -0.178 ----- ----- ----- 0.321 RESID 246 (F): ----- -0.036 ----- ----- ----- -0.286 RESID 247 (E): ----- -0.239 ----- ----- ----- 0.094 RESID 248 (E): ----- -0.108 ----- ----- ----- -0.425 RESID 249 (I): ----- -0.034 ----- ----- ----- 0.420 RESID 251 (I): ----- -0.241 ----- ----- ----- 1.185 RESID 252 (N): ----- -0.248 ----- ----- ----- 0.207 RESID 253 (E): ----- 0.021 ----- ----- ----- -0.253 RESID 254 (L): ----- -0.293 ----- ----- ----- 0.384 RESID 255 (L): ----- -0.409 ----- ----- ----- 0.922 RESID 256 (H): ----- 0.159 ----- ----- ----- -0.207 RESID 257 (I): ----- 0.067 ----- ----- ----- 0.032 RESID 258 (L): ----- -0.104 ----- ----- ----- -0.263 RESID 259 (V): ----- 0.039 ----- ----- ----- 0.333 RESID 260 (F): ----- -0.081 ----- ----- ----- 0.348 RESID 261 (G): ----- ----- ----- ----- ----- 1.353 RESID 262 (E): ----- -0.288 ----- ----- ----- 1.358 RESID 263 (S): ----- 0.096 ----- ----- ----- -0.673 RESID 264 (L): ----- -0.458 ----- ----- ----- 0.445 RESID 265 (L): ----- -0.215 ----- ----- ----- 0.086 RESID 266 (N): ----- -0.037 ----- ----- ----- -0.672 RESID 267 (D): ----- -0.132 ----- ----- ----- 0.500 RESID 268 (A): ----- -0.259 ----- ----- ----- 0.811 RESID 269 (V): ----- -0.347 ----- ----- ----- 0.419 RESID 270 (T): ----- -0.327 ----- ----- ----- 0.295 RESID 271 (V): ----- 0.660 ----- ----- ----- 0.301 RESID 272 (V): ----- 0.261 ----- ----- ----- -0.287 RESID 273 (L): ----- 0.124 ----- ----- ----- 0.649 RESID 274 (Y): ----- 0.119 ----- ----- ----- 0.525 RESID 275 (K): ----- -0.105 ----- ----- ----- 0.339 RESID 276 (K): ----- 0.179 ----- ----- ----- 0.524 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 56 Average Difference: 0.032 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 53 Average Difference: -0.171 +/- 0.489 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.507 -0.655 RESID 222 (S): H 8.648 8.648 8.137 0.511 RESID 223 (K): HA 4.338 4.338 4.109 0.229 RESID 223 (K): H 8.498 8.498 8.165 0.333 RESID 224 (K): HA 4.257 4.257 4.059 0.198 RESID 224 (K): H 8.368 8.368 8.221 0.147 RESID 225 (K): HA 4.264 4.264 4.380 -0.116 RESID 225 (K): H 8.388 8.388 8.207 0.181 RESID 226 (D): HA 4.561 4.561 4.721 -0.160 RESID 226 (D): H 8.256 8.256 8.669 -0.413 RESID 227 (N): HA 4.677 4.677 4.897 -0.220 RESID 227 (N): H 8.363 8.363 8.076 0.287 RESID 228 (L): HA 4.279 4.279 3.950 0.329 RESID 228 (L): H 8.362 8.362 7.667 0.695 RESID 229 (L): HA 4.210 4.210 4.559 -0.349 RESID 229 (L): H 8.333 8.333 8.179 0.154 RESID 230 (F): HA 4.389 4.389 4.435 -0.046 RESID 230 (F): H 8.484 8.484 8.659 -0.175 RESID 231 (G): H 8.488 8.488 8.004 0.484 RESID 232 (S): HA 4.396 4.396 4.597 -0.201 RESID 232 (S): H 8.102 8.102 7.476 0.625 RESID 233 (I): HA 3.959 3.959 3.896 0.063 RESID 233 (I): H 7.993 7.993 8.448 -0.455 RESID 234 (I): HA 3.989 3.989 3.855 0.134 RESID 234 (I): H 7.837 7.837 7.640 0.197 RESID 235 (S): HA 4.330 4.330 4.421 -0.091 RESID 235 (S): H 7.789 7.789 8.073 -0.284 RESID 236 (A): HA 4.361 4.361 4.495 -0.134 RESID 236 (A): H 7.729 7.729 7.137 0.592 RESID 237 (V): HA 4.062 4.062 3.680 0.382 RESID 237 (V): H 7.475 7.475 8.044 -0.569 RESID 238 (D): HA 4.964 4.964 4.380 0.584 RESID 238 (D): H 8.330 8.330 8.409 -0.079 RESID 239 (P): HA 4.069 4.069 4.157 -0.088 RESID 240 (V): HA 3.607 3.607 3.833 -0.226 RESID 240 (V): H 7.936 7.936 8.106 -0.170 RESID 241 (A): HA 4.193 4.193 4.181 0.012 RESID 241 (A): H 7.404 7.404 8.305 -0.901 RESID 242 (V): HA 3.548 3.548 3.986 -0.438 RESID 242 (V): H 7.592 7.592 7.088 0.504 RESID 243 (L): HA 4.019 4.019 4.496 -0.477 RESID 243 (L): H 7.989 7.989 8.779 -0.790 RESID 244 (A): HA 4.123 4.123 4.027 0.096 RESID 244 (A): H 7.716 7.716 8.403 -0.687 RESID 245 (V): HA 3.784 3.784 3.772 0.012 RESID 245 (V): H 7.502 7.502 7.492 0.010 RESID 246 (F): HA 4.246 4.246 4.100 0.146 RESID 246 (F): H 7.986 7.986 7.231 0.755 RESID 247 (E): HA 4.095 4.095 4.200 -0.105 RESID 247 (E): H 8.063 8.063 8.332 -0.269 RESID 248 (E): HA 4.295 4.295 4.373 -0.078 RESID 248 (E): H 7.720 7.720 7.878 -0.158 RESID 249 (I): HA 4.037 4.037 3.826 0.211 RESID 249 (I): H 7.374 7.374 8.129 -0.755 RESID 251 (I): HA 3.902 3.902 4.382 -0.480 RESID 251 (I): H 8.910 8.910 7.900 1.010 RESID 252 (N): HA 4.367 4.367 4.868 -0.501 RESID 252 (N): H 8.801 8.801 8.103 0.698 RESID 253 (E): HA 4.231 4.231 3.748 0.483 RESID 253 (E): H 7.866 7.866 8.339 -0.473 RESID 254 (L): HA 4.111 4.111 4.676 -0.565 RESID 254 (L): H 7.918 7.918 7.578 0.340 RESID 255 (L): HA 4.024 4.024 4.215 -0.191 RESID 255 (L): H 8.364 8.364 8.127 0.237 RESID 256 (H): HA 4.432 4.432 4.172 0.260 RESID 256 (H): H 7.865 7.865 8.493 -0.628 RESID 257 (I): HA 3.836 3.836 3.196 0.640 RESID 257 (I): H 7.955 7.955 7.839 0.116 RESID 258 (L): HA 4.056 4.056 4.251 -0.195 RESID 258 (L): H 8.099 8.099 8.260 -0.161 RESID 259 (V): HA 3.761 3.761 3.736 0.025 RESID 259 (V): H 8.043 8.043 7.437 0.606 RESID 260 (F): HA 4.446 4.446 4.080 0.366 RESID 260 (F): H 7.988 7.988 8.689 -0.701 RESID 261 (G): H 8.782 8.782 7.816 0.966 RESID 262 (E): HA 3.904 3.904 4.324 -0.420 RESID 262 (E): H 8.481 8.481 7.738 0.743 RESID 263 (S): HA 4.249 4.249 4.230 0.019 RESID 263 (S): H 8.013 8.013 8.423 -0.410 RESID 264 (L): HA 4.185 4.185 4.653 -0.468 RESID 264 (L): H 7.741 7.741 7.227 0.514 RESID 265 (L): HA 4.063 4.063 4.356 -0.293 RESID 265 (L): H 7.942 7.942 7.345 0.597 RESID 266 (N): HA 4.397 4.397 4.393 0.004 RESID 266 (N): H 8.148 8.148 8.748 -0.600 RESID 267 (D): HA 4.468 4.468 4.597 -0.129 RESID 267 (D): H 8.239 8.239 7.816 0.423 RESID 268 (A): HA 4.116 4.116 4.362 -0.246 RESID 268 (A): H 8.243 8.243 7.411 0.832 RESID 269 (V): HA 3.686 3.686 4.188 -0.502 RESID 269 (V): H 8.249 8.249 7.532 0.717 RESID 270 (T): HA 3.985 3.985 4.431 -0.446 RESID 270 (T): H 7.982 7.982 7.613 0.369 RESID 271 (V): HA 3.885 3.885 3.466 0.419 RESID 271 (V): H 7.720 7.720 7.318 0.402 RESID 272 (V): HA 3.879 3.879 3.762 0.117 RESID 272 (V): H 7.792 7.792 7.798 -0.006 RESID 273 (L): HA 4.215 4.215 4.070 0.145 RESID 273 (L): H 8.049 8.049 7.115 0.934 RESID 274 (Y): HA 4.601 4.601 4.503 0.098 RESID 274 (Y): H 7.721 7.721 7.560 0.161 RESID 275 (K): HA 4.248 4.248 3.773 0.475 RESID 275 (K): H 7.832 7.832 7.320 0.512 RESID 276 (K): HA 4.273 4.273 4.290 -0.017 RESID 276 (K): H 8.174 8.174 7.667 0.507 N HA C CA CB H RESID 223 (K): ----- 0.229 ----- ----- ----- 0.333 RESID 224 (K): ----- 0.198 ----- ----- ----- 0.147 RESID 225 (K): ----- -0.116 ----- ----- ----- 0.181 RESID 226 (D): ----- -0.160 ----- ----- ----- -0.413 RESID 227 (N): ----- -0.220 ----- ----- ----- 0.287 RESID 228 (L): ----- 0.329 ----- ----- ----- 0.695 RESID 229 (L): ----- -0.349 ----- ----- ----- 0.154 RESID 230 (F): ----- -0.046 ----- ----- ----- -0.175 RESID 231 (G): ----- ----- ----- ----- ----- 0.484 RESID 232 (S): ----- -0.201 ----- ----- ----- 0.625 RESID 233 (I): ----- 0.063 ----- ----- ----- -0.455 RESID 234 (I): ----- 0.134 ----- ----- ----- 0.197 RESID 235 (S): ----- -0.091 ----- ----- ----- -0.284 RESID 236 (A): ----- -0.134 ----- ----- ----- 0.592 RESID 237 (V): ----- 0.382 ----- ----- ----- -0.569 RESID 238 (D): ----- 0.584 ----- ----- ----- -0.079 RESID 239 (P): ----- -0.088 ----- ----- ----- ----- RESID 240 (V): ----- -0.226 ----- ----- ----- -0.170 RESID 241 (A): ----- 0.012 ----- ----- ----- -0.901 RESID 242 (V): ----- -0.438 ----- ----- ----- 0.504 RESID 243 (L): ----- -0.477 ----- ----- ----- -0.790 RESID 244 (A): ----- 0.096 ----- ----- ----- -0.687 RESID 245 (V): ----- 0.012 ----- ----- ----- 0.010 RESID 246 (F): ----- 0.146 ----- ----- ----- 0.755 RESID 247 (E): ----- -0.105 ----- ----- ----- -0.269 RESID 248 (E): ----- -0.078 ----- ----- ----- -0.158 RESID 249 (I): ----- 0.211 ----- ----- ----- -0.755 RESID 251 (I): ----- -0.480 ----- ----- ----- 1.010 RESID 252 (N): ----- -0.501 ----- ----- ----- 0.698 RESID 253 (E): ----- 0.483 ----- ----- ----- -0.473 RESID 254 (L): ----- -0.565 ----- ----- ----- 0.340 RESID 255 (L): ----- -0.191 ----- ----- ----- 0.237 RESID 256 (H): ----- 0.260 ----- ----- ----- -0.628 RESID 257 (I): ----- 0.640 ----- ----- ----- 0.116 RESID 258 (L): ----- -0.195 ----- ----- ----- -0.161 RESID 259 (V): ----- 0.025 ----- ----- ----- 0.606 RESID 260 (F): ----- 0.366 ----- ----- ----- -0.701 RESID 261 (G): ----- ----- ----- ----- ----- 0.966 RESID 262 (E): ----- -0.420 ----- ----- ----- 0.743 RESID 263 (S): ----- 0.019 ----- ----- ----- -0.410 RESID 264 (L): ----- -0.468 ----- ----- ----- 0.514 RESID 265 (L): ----- -0.293 ----- ----- ----- 0.597 RESID 266 (N): ----- 0.004 ----- ----- ----- -0.600 RESID 267 (D): ----- -0.129 ----- ----- ----- 0.423 RESID 268 (A): ----- -0.246 ----- ----- ----- 0.832 RESID 269 (V): ----- -0.502 ----- ----- ----- 0.717 RESID 270 (T): ----- -0.446 ----- ----- ----- 0.369 RESID 271 (V): ----- 0.419 ----- ----- ----- 0.402 RESID 272 (V): ----- 0.117 ----- ----- ----- -0.006 RESID 273 (L): ----- 0.145 ----- ----- ----- 0.934 RESID 274 (Y): ----- 0.098 ----- ----- ----- 0.161 RESID 275 (K): ----- 0.475 ----- ----- ----- 0.512 RESID 276 (K): ----- -0.017 ----- ----- ----- 0.507 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 56 Average Difference: 0.012 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 53 Average Difference: -0.141 +/- 0.522 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.738 -0.886 RESID 222 (S): H 8.648 8.648 8.332 0.316 RESID 223 (K): HA 4.338 4.338 4.542 -0.204 RESID 223 (K): H 8.498 8.498 8.182 0.316 RESID 224 (K): HA 4.257 4.257 4.624 -0.367 RESID 224 (K): H 8.368 8.368 8.651 -0.283 RESID 225 (K): HA 4.264 4.264 4.349 -0.085 RESID 225 (K): H 8.388 8.388 8.246 0.142 RESID 226 (D): HA 4.561 4.561 4.341 0.220 RESID 226 (D): H 8.256 8.256 8.326 -0.070 RESID 227 (N): HA 4.677 4.677 4.795 -0.118 RESID 227 (N): H 8.363 8.363 8.082 0.281 RESID 228 (L): HA 4.279 4.279 4.061 0.218 RESID 228 (L): H 8.362 8.362 8.186 0.176 RESID 229 (L): HA 4.210 4.210 3.842 0.368 RESID 229 (L): H 8.333 8.333 8.237 0.096 RESID 230 (F): HA 4.389 4.389 4.585 -0.196 RESID 230 (F): H 8.484 8.484 8.342 0.142 RESID 231 (G): H 8.488 8.488 7.883 0.605 RESID 232 (S): HA 4.396 4.396 4.713 -0.317 RESID 232 (S): H 8.102 8.102 8.204 -0.102 RESID 233 (I): HA 3.959 3.959 4.019 -0.060 RESID 233 (I): H 7.993 7.993 7.396 0.597 RESID 234 (I): HA 3.989 3.989 3.787 0.202 RESID 234 (I): H 7.837 7.837 7.535 0.302 RESID 235 (S): HA 4.330 4.330 4.361 -0.031 RESID 235 (S): H 7.789 7.789 8.422 -0.633 RESID 236 (A): HA 4.361 4.361 4.594 -0.233 RESID 236 (A): H 7.729 7.729 7.954 -0.225 RESID 237 (V): HA 4.062 4.062 3.896 0.166 RESID 237 (V): H 7.475 7.475 7.713 -0.238 RESID 238 (D): HA 4.964 4.964 4.471 0.493 RESID 238 (D): H 8.330 8.330 8.333 -0.003 RESID 239 (P): HA 4.069 4.069 4.118 -0.049 RESID 240 (V): HA 3.607 3.607 3.827 -0.220 RESID 240 (V): H 7.936 7.936 7.743 0.193 RESID 241 (A): HA 4.193 4.193 4.204 -0.011 RESID 241 (A): H 7.404 7.404 8.508 -1.104 RESID 242 (V): HA 3.548 3.548 3.959 -0.411 RESID 242 (V): H 7.592 7.592 7.642 -0.050 RESID 243 (L): HA 4.019 4.019 4.442 -0.423 RESID 243 (L): H 7.989 7.989 8.612 -0.623 RESID 244 (A): HA 4.123 4.123 4.139 -0.016 RESID 244 (A): H 7.716 7.716 7.900 -0.184 RESID 245 (V): HA 3.784 3.784 3.966 -0.182 RESID 245 (V): H 7.502 7.502 7.154 0.348 RESID 246 (F): HA 4.246 4.246 4.324 -0.078 RESID 246 (F): H 7.986 7.986 7.457 0.529 RESID 247 (E): HA 4.095 4.095 4.394 -0.299 RESID 247 (E): H 8.063 8.063 8.288 -0.225 RESID 248 (E): HA 4.295 4.295 4.543 -0.247 RESID 248 (E): H 7.720 7.720 8.298 -0.578 RESID 249 (I): HA 4.037 4.037 4.766 -0.729 RESID 249 (I): H 7.374 7.374 7.300 0.074 RESID 251 (I): HA 3.902 3.902 3.475 0.427 RESID 251 (I): H 8.910 8.910 8.074 0.836 RESID 252 (N): HA 4.367 4.367 4.896 -0.529 RESID 252 (N): H 8.801 8.801 8.467 0.334 RESID 253 (E): HA 4.231 4.231 3.608 0.623 RESID 253 (E): H 7.866 7.866 7.798 0.068 RESID 254 (L): HA 4.111 4.111 4.595 -0.484 RESID 254 (L): H 7.918 7.918 7.734 0.184 RESID 255 (L): HA 4.024 4.024 4.449 -0.425 RESID 255 (L): H 8.364 8.364 7.723 0.641 RESID 256 (H): HA 4.432 4.432 4.632 -0.200 RESID 256 (H): H 7.865 7.865 8.232 -0.367 RESID 257 (I): HA 3.836 3.836 3.776 0.060 RESID 257 (I): H 7.955 7.955 8.417 -0.462 RESID 258 (L): HA 4.056 4.056 4.214 -0.158 RESID 258 (L): H 8.099 8.099 7.474 0.625 RESID 259 (V): HA 3.761 3.761 3.585 0.176 RESID 259 (V): H 8.043 8.043 7.800 0.243 RESID 260 (F): HA 4.446 4.446 4.491 -0.045 RESID 260 (F): H 7.988 7.988 8.751 -0.763 RESID 261 (G): H 8.782 8.782 7.282 1.500 RESID 262 (E): HA 3.904 3.904 3.965 -0.061 RESID 262 (E): H 8.481 8.481 8.183 0.298 RESID 263 (S): HA 4.249 4.249 4.115 0.134 RESID 263 (S): H 8.013 8.013 7.821 0.192 RESID 264 (L): HA 4.185 4.185 4.174 0.011 RESID 264 (L): H 7.741 7.741 7.173 0.569 RESID 265 (L): HA 4.063 4.063 4.180 -0.117 RESID 265 (L): H 7.942 7.942 7.846 0.096 RESID 266 (N): HA 4.397 4.397 4.338 0.059 RESID 266 (N): H 8.148 8.148 8.731 -0.583 RESID 267 (D): HA 4.468 4.468 4.577 -0.109 RESID 267 (D): H 8.239 8.239 7.708 0.531 RESID 268 (A): HA 4.116 4.116 4.373 -0.257 RESID 268 (A): H 8.243 8.243 7.156 1.087 RESID 269 (V): HA 3.686 3.686 4.195 -0.509 RESID 269 (V): H 8.249 8.249 7.878 0.371 RESID 270 (T): HA 3.985 3.985 4.341 -0.356 RESID 270 (T): H 7.982 7.982 7.656 0.326 RESID 271 (V): HA 3.885 3.885 3.561 0.324 RESID 271 (V): H 7.720 7.720 7.570 0.150 RESID 272 (V): HA 3.879 3.879 3.700 0.179 RESID 272 (V): H 7.792 7.792 7.916 -0.124 RESID 273 (L): HA 4.215 4.215 4.200 0.015 RESID 273 (L): H 8.049 8.049 7.468 0.581 RESID 274 (Y): HA 4.601 4.601 4.756 -0.155 RESID 274 (Y): H 7.721 7.721 7.594 0.127 RESID 275 (K): HA 4.248 4.248 3.607 0.641 RESID 275 (K): H 7.832 7.832 7.653 0.179 RESID 276 (K): HA 4.273 4.273 4.260 0.013 RESID 276 (K): H 8.174 8.174 7.173 1.001 N HA C CA CB H RESID 223 (K): ----- -0.204 ----- ----- ----- 0.316 RESID 224 (K): ----- -0.367 ----- ----- ----- -0.283 RESID 225 (K): ----- -0.085 ----- ----- ----- 0.142 RESID 226 (D): ----- 0.220 ----- ----- ----- -0.070 RESID 227 (N): ----- -0.118 ----- ----- ----- 0.281 RESID 228 (L): ----- 0.218 ----- ----- ----- 0.176 RESID 229 (L): ----- 0.368 ----- ----- ----- 0.096 RESID 230 (F): ----- -0.196 ----- ----- ----- 0.142 RESID 231 (G): ----- ----- ----- ----- ----- 0.605 RESID 232 (S): ----- -0.317 ----- ----- ----- -0.102 RESID 233 (I): ----- -0.060 ----- ----- ----- 0.597 RESID 234 (I): ----- 0.202 ----- ----- ----- 0.302 RESID 235 (S): ----- -0.031 ----- ----- ----- -0.633 RESID 236 (A): ----- -0.233 ----- ----- ----- -0.225 RESID 237 (V): ----- 0.166 ----- ----- ----- -0.238 RESID 238 (D): ----- 0.493 ----- ----- ----- -0.003 RESID 239 (P): ----- -0.049 ----- ----- ----- ----- RESID 240 (V): ----- -0.220 ----- ----- ----- 0.193 RESID 241 (A): ----- -0.011 ----- ----- ----- -1.104 RESID 242 (V): ----- -0.411 ----- ----- ----- -0.050 RESID 243 (L): ----- -0.423 ----- ----- ----- -0.623 RESID 244 (A): ----- -0.016 ----- ----- ----- -0.184 RESID 245 (V): ----- -0.182 ----- ----- ----- 0.348 RESID 246 (F): ----- -0.078 ----- ----- ----- 0.529 RESID 247 (E): ----- -0.299 ----- ----- ----- -0.225 RESID 248 (E): ----- -0.247 ----- ----- ----- -0.578 RESID 249 (I): ----- -0.729 ----- ----- ----- 0.074 RESID 251 (I): ----- 0.427 ----- ----- ----- 0.836 RESID 252 (N): ----- -0.529 ----- ----- ----- 0.334 RESID 253 (E): ----- 0.623 ----- ----- ----- 0.068 RESID 254 (L): ----- -0.484 ----- ----- ----- 0.184 RESID 255 (L): ----- -0.425 ----- ----- ----- 0.641 RESID 256 (H): ----- -0.200 ----- ----- ----- -0.367 RESID 257 (I): ----- 0.060 ----- ----- ----- -0.462 RESID 258 (L): ----- -0.158 ----- ----- ----- 0.625 RESID 259 (V): ----- 0.176 ----- ----- ----- 0.243 RESID 260 (F): ----- -0.045 ----- ----- ----- -0.763 RESID 261 (G): ----- ----- ----- ----- ----- 1.500 RESID 262 (E): ----- -0.061 ----- ----- ----- 0.298 RESID 263 (S): ----- 0.134 ----- ----- ----- 0.192 RESID 264 (L): ----- 0.011 ----- ----- ----- 0.569 RESID 265 (L): ----- -0.117 ----- ----- ----- 0.096 RESID 266 (N): ----- 0.059 ----- ----- ----- -0.583 RESID 267 (D): ----- -0.109 ----- ----- ----- 0.531 RESID 268 (A): ----- -0.257 ----- ----- ----- 1.087 RESID 269 (V): ----- -0.509 ----- ----- ----- 0.371 RESID 270 (T): ----- -0.356 ----- ----- ----- 0.326 RESID 271 (V): ----- 0.324 ----- ----- ----- 0.150 RESID 272 (V): ----- 0.179 ----- ----- ----- -0.124 RESID 273 (L): ----- 0.015 ----- ----- ----- 0.581 RESID 274 (Y): ----- -0.155 ----- ----- ----- 0.127 RESID 275 (K): ----- 0.641 ----- ----- ----- 0.179 RESID 276 (K): ----- 0.013 ----- ----- ----- 1.001 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 56 Average Difference: 0.049 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 53 Average Difference: -0.140 +/- 0.481 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.713 -0.861 RESID 222 (S): H 8.648 8.648 8.117 0.531 RESID 223 (K): HA 4.338 4.338 3.874 0.464 RESID 223 (K): H 8.498 8.498 8.041 0.457 RESID 224 (K): HA 4.257 4.257 4.073 0.184 RESID 224 (K): H 8.368 8.368 8.428 -0.060 RESID 225 (K): HA 4.264 4.264 4.502 -0.238 RESID 225 (K): H 8.388 8.388 7.863 0.525 RESID 226 (D): HA 4.561 4.561 4.720 -0.159 RESID 226 (D): H 8.256 8.256 8.453 -0.197 RESID 227 (N): HA 4.677 4.677 4.661 0.016 RESID 227 (N): H 8.363 8.363 8.002 0.361 RESID 228 (L): HA 4.279 4.279 4.356 -0.077 RESID 228 (L): H 8.362 8.362 8.134 0.228 RESID 229 (L): HA 4.210 4.210 3.758 0.452 RESID 229 (L): H 8.333 8.333 7.050 1.283 RESID 230 (F): HA 4.389 4.389 4.258 0.131 RESID 230 (F): H 8.484 8.484 7.492 0.992 RESID 231 (G): H 8.488 8.488 8.728 -0.240 RESID 232 (S): HA 4.396 4.396 4.591 -0.195 RESID 232 (S): H 8.102 8.102 7.565 0.537 RESID 233 (I): HA 3.959 3.959 4.035 -0.076 RESID 233 (I): H 7.993 7.993 8.482 -0.489 RESID 234 (I): HA 3.989 3.989 3.901 0.088 RESID 234 (I): H 7.837 7.837 7.535 0.302 RESID 235 (S): HA 4.330 4.330 4.447 -0.117 RESID 235 (S): H 7.789 7.789 8.222 -0.433 RESID 236 (A): HA 4.361 4.361 4.481 -0.120 RESID 236 (A): H 7.729 7.729 7.839 -0.110 RESID 237 (V): HA 4.062 4.062 4.430 -0.368 RESID 237 (V): H 7.475 7.475 7.621 -0.146 RESID 238 (D): HA 4.964 4.964 4.985 -0.021 RESID 238 (D): H 8.330 8.330 8.204 0.126 RESID 239 (P): HA 4.069 4.069 4.065 0.004 RESID 240 (V): HA 3.607 3.607 3.617 -0.010 RESID 240 (V): H 7.936 7.936 8.063 -0.127 RESID 241 (A): HA 4.193 4.193 4.236 -0.043 RESID 241 (A): H 7.404 7.404 8.303 -0.899 RESID 242 (V): HA 3.548 3.548 4.088 -0.540 RESID 242 (V): H 7.592 7.592 7.783 -0.191 RESID 243 (L): HA 4.019 4.019 4.063 -0.044 RESID 243 (L): H 7.989 7.989 8.493 -0.504 RESID 244 (A): HA 4.123 4.123 4.084 0.039 RESID 244 (A): H 7.716 7.716 7.863 -0.147 RESID 245 (V): HA 3.784 3.784 4.026 -0.242 RESID 245 (V): H 7.502 7.502 7.544 -0.042 RESID 246 (F): HA 4.246 4.246 4.584 -0.338 RESID 246 (F): H 7.986 7.986 8.393 -0.407 RESID 247 (E): HA 4.095 4.095 4.297 -0.202 RESID 247 (E): H 8.063 8.063 8.172 -0.109 RESID 248 (E): HA 4.295 4.295 4.406 -0.111 RESID 248 (E): H 7.720 7.720 8.153 -0.433 RESID 249 (I): HA 4.037 4.037 4.462 -0.425 RESID 249 (I): H 7.374 7.374 7.286 0.088 RESID 251 (I): HA 3.902 3.902 3.490 0.412 RESID 251 (I): H 8.910 8.910 8.477 0.433 RESID 252 (N): HA 4.367 4.367 4.839 -0.472 RESID 252 (N): H 8.801 8.801 8.180 0.621 RESID 253 (E): HA 4.231 4.231 3.497 0.734 RESID 253 (E): H 7.866 7.866 7.784 0.082 RESID 254 (L): HA 4.111 4.111 4.564 -0.453 RESID 254 (L): H 7.918 7.918 7.703 0.215 RESID 255 (L): HA 4.024 4.024 4.464 -0.440 RESID 255 (L): H 8.364 8.364 7.732 0.632 RESID 256 (H): HA 4.432 4.432 4.652 -0.220 RESID 256 (H): H 7.865 7.865 8.219 -0.354 RESID 257 (I): HA 3.836 3.836 3.819 0.017 RESID 257 (I): H 7.955 7.955 8.587 -0.632 RESID 258 (L): HA 4.056 4.056 4.360 -0.304 RESID 258 (L): H 8.099 8.099 7.461 0.638 RESID 259 (V): HA 3.761 3.761 3.715 0.046 RESID 259 (V): H 8.043 8.043 7.874 0.169 RESID 260 (F): HA 4.446 4.446 4.523 -0.077 RESID 260 (F): H 7.988 7.988 8.655 -0.667 RESID 261 (G): H 8.782 8.782 7.271 1.511 RESID 262 (E): HA 3.904 3.904 4.402 -0.498 RESID 262 (E): H 8.481 8.481 7.477 1.004 RESID 263 (S): HA 4.249 4.249 4.166 0.083 RESID 263 (S): H 8.013 8.013 8.104 -0.091 RESID 264 (L): HA 4.185 4.185 4.462 -0.277 RESID 264 (L): H 7.741 7.741 7.272 0.469 RESID 265 (L): HA 4.063 4.063 4.401 -0.338 RESID 265 (L): H 7.942 7.942 7.928 0.014 RESID 266 (N): HA 4.397 4.397 4.342 0.055 RESID 266 (N): H 8.148 8.148 8.711 -0.563 RESID 267 (D): HA 4.468 4.468 4.555 -0.087 RESID 267 (D): H 8.239 8.239 7.894 0.345 RESID 268 (A): HA 4.116 4.116 4.371 -0.255 RESID 268 (A): H 8.243 8.243 7.813 0.430 RESID 269 (V): HA 3.686 3.686 4.069 -0.383 RESID 269 (V): H 8.249 8.249 7.733 0.516 RESID 270 (T): HA 3.985 3.985 4.344 -0.359 RESID 270 (T): H 7.982 7.982 7.524 0.459 RESID 271 (V): HA 3.885 3.885 3.579 0.306 RESID 271 (V): H 7.720 7.720 7.488 0.232 RESID 272 (V): HA 3.879 3.879 3.695 0.184 RESID 272 (V): H 7.792 7.792 7.531 0.261 RESID 273 (L): HA 4.215 4.215 4.020 0.195 RESID 273 (L): H 8.049 8.049 7.313 0.736 RESID 274 (Y): HA 4.601 4.601 4.513 0.088 RESID 274 (Y): H 7.721 7.721 7.654 0.067 RESID 275 (K): HA 4.248 4.248 3.747 0.501 RESID 275 (K): H 7.832 7.832 7.714 0.118 RESID 276 (K): HA 4.273 4.273 4.261 0.012 RESID 276 (K): H 8.174 8.174 7.637 0.537 N HA C CA CB H RESID 223 (K): ----- 0.464 ----- ----- ----- 0.457 RESID 224 (K): ----- 0.184 ----- ----- ----- -0.060 RESID 225 (K): ----- -0.238 ----- ----- ----- 0.525 RESID 226 (D): ----- -0.159 ----- ----- ----- -0.197 RESID 227 (N): ----- 0.016 ----- ----- ----- 0.361 RESID 228 (L): ----- -0.077 ----- ----- ----- 0.228 RESID 229 (L): ----- 0.452 ----- ----- ----- 1.283 RESID 230 (F): ----- 0.131 ----- ----- ----- 0.992 RESID 231 (G): ----- ----- ----- ----- ----- -0.240 RESID 232 (S): ----- -0.195 ----- ----- ----- 0.537 RESID 233 (I): ----- -0.076 ----- ----- ----- -0.489 RESID 234 (I): ----- 0.088 ----- ----- ----- 0.302 RESID 235 (S): ----- -0.117 ----- ----- ----- -0.433 RESID 236 (A): ----- -0.120 ----- ----- ----- -0.110 RESID 237 (V): ----- -0.368 ----- ----- ----- -0.146 RESID 238 (D): ----- -0.021 ----- ----- ----- 0.126 RESID 239 (P): ----- 0.004 ----- ----- ----- ----- RESID 240 (V): ----- -0.010 ----- ----- ----- -0.127 RESID 241 (A): ----- -0.043 ----- ----- ----- -0.899 RESID 242 (V): ----- -0.540 ----- ----- ----- -0.191 RESID 243 (L): ----- -0.044 ----- ----- ----- -0.504 RESID 244 (A): ----- 0.039 ----- ----- ----- -0.147 RESID 245 (V): ----- -0.242 ----- ----- ----- -0.042 RESID 246 (F): ----- -0.338 ----- ----- ----- -0.407 RESID 247 (E): ----- -0.202 ----- ----- ----- -0.109 RESID 248 (E): ----- -0.111 ----- ----- ----- -0.433 RESID 249 (I): ----- -0.425 ----- ----- ----- 0.088 RESID 251 (I): ----- 0.412 ----- ----- ----- 0.433 RESID 252 (N): ----- -0.472 ----- ----- ----- 0.621 RESID 253 (E): ----- 0.734 ----- ----- ----- 0.082 RESID 254 (L): ----- -0.453 ----- ----- ----- 0.215 RESID 255 (L): ----- -0.440 ----- ----- ----- 0.632 RESID 256 (H): ----- -0.220 ----- ----- ----- -0.354 RESID 257 (I): ----- 0.017 ----- ----- ----- -0.632 RESID 258 (L): ----- -0.304 ----- ----- ----- 0.638 RESID 259 (V): ----- 0.046 ----- ----- ----- 0.169 RESID 260 (F): ----- -0.077 ----- ----- ----- -0.667 RESID 261 (G): ----- ----- ----- ----- ----- 1.511 RESID 262 (E): ----- -0.498 ----- ----- ----- 1.004 RESID 263 (S): ----- 0.083 ----- ----- ----- -0.091 RESID 264 (L): ----- -0.277 ----- ----- ----- 0.469 RESID 265 (L): ----- -0.338 ----- ----- ----- 0.014 RESID 266 (N): ----- 0.055 ----- ----- ----- -0.563 RESID 267 (D): ----- -0.087 ----- ----- ----- 0.345 RESID 268 (A): ----- -0.255 ----- ----- ----- 0.430 RESID 269 (V): ----- -0.383 ----- ----- ----- 0.516 RESID 270 (T): ----- -0.359 ----- ----- ----- 0.459 RESID 271 (V): ----- 0.306 ----- ----- ----- 0.232 RESID 272 (V): ----- 0.184 ----- ----- ----- 0.261 RESID 273 (L): ----- 0.195 ----- ----- ----- 0.736 RESID 274 (Y): ----- 0.088 ----- ----- ----- 0.067 RESID 275 (K): ----- 0.501 ----- ----- ----- 0.118 RESID 276 (K): ----- 0.012 ----- ----- ----- 0.537 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 56 Average Difference: 0.056 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 53 Average Difference: -0.152 +/- 0.497 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.804 -0.952 RESID 222 (S): H 8.648 8.648 8.518 0.130 RESID 223 (K): HA 4.338 4.338 4.464 -0.126 RESID 223 (K): H 8.498 8.498 8.191 0.307 RESID 224 (K): HA 4.257 4.257 4.253 0.004 RESID 224 (K): H 8.368 8.368 8.350 0.018 RESID 225 (K): HA 4.264 4.264 4.404 -0.140 RESID 225 (K): H 8.388 8.388 7.982 0.406 RESID 226 (D): HA 4.561 4.561 4.672 -0.111 RESID 226 (D): H 8.256 8.256 8.659 -0.403 RESID 227 (N): HA 4.677 4.677 4.727 -0.050 RESID 227 (N): H 8.363 8.363 8.095 0.268 RESID 228 (L): HA 4.279 4.279 4.683 -0.404 RESID 228 (L): H 8.362 8.362 8.039 0.323 RESID 229 (L): HA 4.210 4.210 3.969 0.241 RESID 229 (L): H 8.333 8.333 7.777 0.556 RESID 230 (F): HA 4.389 4.389 4.641 -0.252 RESID 230 (F): H 8.484 8.484 7.585 0.899 RESID 231 (G): H 8.488 8.488 7.751 0.737 RESID 232 (S): HA 4.396 4.396 4.688 -0.292 RESID 232 (S): H 8.102 8.102 7.666 0.436 RESID 233 (I): HA 3.959 3.959 4.143 -0.184 RESID 233 (I): H 7.993 7.993 7.832 0.161 RESID 234 (I): HA 3.989 3.989 3.979 0.010 RESID 234 (I): H 7.837 7.837 7.503 0.334 RESID 235 (S): HA 4.330 4.330 4.461 -0.131 RESID 235 (S): H 7.789 7.789 8.099 -0.310 RESID 236 (A): HA 4.361 4.361 4.474 -0.113 RESID 236 (A): H 7.729 7.729 7.229 0.500 RESID 237 (V): HA 4.062 4.062 3.686 0.376 RESID 237 (V): H 7.475 7.475 7.907 -0.432 RESID 238 (D): HA 4.964 4.964 4.503 0.461 RESID 238 (D): H 8.330 8.330 8.356 -0.026 RESID 239 (P): HA 4.069 4.069 4.370 -0.301 RESID 240 (V): HA 3.607 3.607 3.964 -0.357 RESID 240 (V): H 7.936 7.936 7.606 0.330 RESID 241 (A): HA 4.193 4.193 4.272 -0.079 RESID 241 (A): H 7.404 7.404 8.016 -0.612 RESID 242 (V): HA 3.548 3.548 3.852 -0.304 RESID 242 (V): H 7.592 7.592 7.675 -0.083 RESID 243 (L): HA 4.019 4.019 4.323 -0.304 RESID 243 (L): H 7.989 7.989 7.289 0.700 RESID 244 (A): HA 4.123 4.123 4.039 0.084 RESID 244 (A): H 7.716 7.716 7.848 -0.132 RESID 245 (V): HA 3.784 3.784 3.851 -0.067 RESID 245 (V): H 7.502 7.502 7.334 0.168 RESID 246 (F): HA 4.246 4.246 4.030 0.216 RESID 246 (F): H 7.986 7.986 7.355 0.631 RESID 247 (E): HA 4.095 4.095 4.254 -0.159 RESID 247 (E): H 8.063 8.063 8.204 -0.141 RESID 248 (E): HA 4.295 4.295 4.370 -0.075 RESID 248 (E): H 7.720 7.720 8.081 -0.361 RESID 249 (I): HA 4.037 4.037 4.387 -0.350 RESID 249 (I): H 7.374 7.374 7.480 -0.106 RESID 251 (I): HA 3.902 3.902 3.782 0.120 RESID 251 (I): H 8.910 8.910 8.044 0.866 RESID 252 (N): HA 4.367 4.367 4.934 -0.567 RESID 252 (N): H 8.801 8.801 8.530 0.271 RESID 253 (E): HA 4.231 4.231 3.850 0.381 RESID 253 (E): H 7.866 7.866 8.468 -0.602 RESID 254 (L): HA 4.111 4.111 4.564 -0.453 RESID 254 (L): H 7.918 7.918 7.382 0.536 RESID 255 (L): HA 4.024 4.024 4.438 -0.414 RESID 255 (L): H 8.364 8.364 7.729 0.635 RESID 256 (H): HA 4.432 4.432 4.644 -0.212 RESID 256 (H): H 7.865 7.865 7.986 -0.121 RESID 257 (I): HA 3.836 3.836 3.739 0.097 RESID 257 (I): H 7.955 7.955 7.742 0.213 RESID 258 (L): HA 4.056 4.056 4.272 -0.216 RESID 258 (L): H 8.099 8.099 7.457 0.642 RESID 259 (V): HA 3.761 3.761 3.655 0.106 RESID 259 (V): H 8.043 8.043 7.778 0.265 RESID 260 (F): HA 4.446 4.446 4.668 -0.222 RESID 260 (F): H 7.988 7.988 8.934 -0.946 RESID 261 (G): H 8.782 8.782 7.168 1.614 RESID 262 (E): HA 3.904 3.904 3.964 -0.060 RESID 262 (E): H 8.481 8.481 8.171 0.310 RESID 263 (S): HA 4.249 4.249 4.146 0.103 RESID 263 (S): H 8.013 8.013 7.961 0.052 RESID 264 (L): HA 4.185 4.185 4.186 -0.001 RESID 264 (L): H 7.741 7.741 7.062 0.679 RESID 265 (L): HA 4.063 4.063 4.289 -0.226 RESID 265 (L): H 7.942 7.942 7.914 0.028 RESID 266 (N): HA 4.397 4.397 4.385 0.012 RESID 266 (N): H 8.148 8.148 8.755 -0.607 RESID 267 (D): HA 4.468 4.468 4.642 -0.174 RESID 267 (D): H 8.239 8.239 7.762 0.477 RESID 268 (A): HA 4.116 4.116 4.446 -0.330 RESID 268 (A): H 8.243 8.243 7.181 1.062 RESID 269 (V): HA 3.686 3.686 4.138 -0.452 RESID 269 (V): H 8.249 8.249 7.791 0.458 RESID 270 (T): HA 3.985 3.985 4.411 -0.426 RESID 270 (T): H 7.982 7.982 7.756 0.226 RESID 271 (V): HA 3.885 3.885 3.555 0.330 RESID 271 (V): H 7.720 7.720 7.443 0.277 RESID 272 (V): HA 3.879 3.879 3.754 0.125 RESID 272 (V): H 7.792 7.792 8.036 -0.244 RESID 273 (L): HA 4.215 4.215 4.185 0.030 RESID 273 (L): H 8.049 8.049 7.430 0.619 RESID 274 (Y): HA 4.601 4.601 4.804 -0.203 RESID 274 (Y): H 7.721 7.721 7.425 0.296 RESID 275 (K): HA 4.248 4.248 3.597 0.651 RESID 275 (K): H 7.832 7.832 8.082 -0.250 RESID 276 (K): HA 4.273 4.273 4.236 0.037 RESID 276 (K): H 8.174 8.174 7.515 0.659 N HA C CA CB H RESID 223 (K): ----- -0.126 ----- ----- ----- 0.307 RESID 224 (K): ----- 0.004 ----- ----- ----- 0.018 RESID 225 (K): ----- -0.140 ----- ----- ----- 0.406 RESID 226 (D): ----- -0.111 ----- ----- ----- -0.403 RESID 227 (N): ----- -0.050 ----- ----- ----- 0.268 RESID 228 (L): ----- -0.404 ----- ----- ----- 0.323 RESID 229 (L): ----- 0.241 ----- ----- ----- 0.556 RESID 230 (F): ----- -0.252 ----- ----- ----- 0.899 RESID 231 (G): ----- ----- ----- ----- ----- 0.737 RESID 232 (S): ----- -0.292 ----- ----- ----- 0.436 RESID 233 (I): ----- -0.184 ----- ----- ----- 0.161 RESID 234 (I): ----- 0.010 ----- ----- ----- 0.334 RESID 235 (S): ----- -0.131 ----- ----- ----- -0.310 RESID 236 (A): ----- -0.113 ----- ----- ----- 0.500 RESID 237 (V): ----- 0.376 ----- ----- ----- -0.432 RESID 238 (D): ----- 0.461 ----- ----- ----- -0.026 RESID 239 (P): ----- -0.301 ----- ----- ----- ----- RESID 240 (V): ----- -0.357 ----- ----- ----- 0.330 RESID 241 (A): ----- -0.079 ----- ----- ----- -0.612 RESID 242 (V): ----- -0.304 ----- ----- ----- -0.083 RESID 243 (L): ----- -0.304 ----- ----- ----- 0.700 RESID 244 (A): ----- 0.084 ----- ----- ----- -0.132 RESID 245 (V): ----- -0.067 ----- ----- ----- 0.168 RESID 246 (F): ----- 0.216 ----- ----- ----- 0.631 RESID 247 (E): ----- -0.159 ----- ----- ----- -0.141 RESID 248 (E): ----- -0.075 ----- ----- ----- -0.361 RESID 249 (I): ----- -0.350 ----- ----- ----- -0.106 RESID 251 (I): ----- 0.120 ----- ----- ----- 0.866 RESID 252 (N): ----- -0.567 ----- ----- ----- 0.271 RESID 253 (E): ----- 0.381 ----- ----- ----- -0.602 RESID 254 (L): ----- -0.453 ----- ----- ----- 0.536 RESID 255 (L): ----- -0.414 ----- ----- ----- 0.635 RESID 256 (H): ----- -0.212 ----- ----- ----- -0.121 RESID 257 (I): ----- 0.097 ----- ----- ----- 0.213 RESID 258 (L): ----- -0.216 ----- ----- ----- 0.642 RESID 259 (V): ----- 0.106 ----- ----- ----- 0.265 RESID 260 (F): ----- -0.222 ----- ----- ----- -0.946 RESID 261 (G): ----- ----- ----- ----- ----- 1.614 RESID 262 (E): ----- -0.060 ----- ----- ----- 0.310 RESID 263 (S): ----- 0.103 ----- ----- ----- 0.052 RESID 264 (L): ----- -0.001 ----- ----- ----- 0.679 RESID 265 (L): ----- -0.226 ----- ----- ----- 0.028 RESID 266 (N): ----- 0.012 ----- ----- ----- -0.607 RESID 267 (D): ----- -0.174 ----- ----- ----- 0.477 RESID 268 (A): ----- -0.330 ----- ----- ----- 1.062 RESID 269 (V): ----- -0.452 ----- ----- ----- 0.458 RESID 270 (T): ----- -0.426 ----- ----- ----- 0.226 RESID 271 (V): ----- 0.330 ----- ----- ----- 0.277 RESID 272 (V): ----- 0.125 ----- ----- ----- -0.244 RESID 273 (L): ----- 0.030 ----- ----- ----- 0.619 RESID 274 (Y): ----- -0.203 ----- ----- ----- 0.296 RESID 275 (K): ----- 0.651 ----- ----- ----- -0.250 RESID 276 (K): ----- 0.037 ----- ----- ----- 0.659 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 56 Average Difference: 0.077 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 53 Average Difference: -0.221 +/- 0.474 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.072 -0.220 RESID 222 (S): H 8.648 8.648 8.398 0.250 RESID 223 (K): HA 4.338 4.338 3.877 0.461 RESID 223 (K): H 8.498 8.498 8.347 0.151 RESID 224 (K): HA 4.257 4.257 4.163 0.094 RESID 224 (K): H 8.368 8.368 8.232 0.136 RESID 225 (K): HA 4.264 4.264 4.477 -0.213 RESID 225 (K): H 8.388 8.388 7.795 0.593 RESID 226 (D): HA 4.561 4.561 4.644 -0.083 RESID 226 (D): H 8.256 8.256 8.649 -0.393 RESID 227 (N): HA 4.677 4.677 4.772 -0.095 RESID 227 (N): H 8.363 8.363 7.972 0.391 RESID 228 (L): HA 4.279 4.279 4.192 0.087 RESID 228 (L): H 8.362 8.362 8.087 0.275 RESID 229 (L): HA 4.210 4.210 4.136 0.074 RESID 229 (L): H 8.333 8.333 8.570 -0.237 RESID 230 (F): HA 4.389 4.389 4.727 -0.338 RESID 230 (F): H 8.484 8.484 8.125 0.359 RESID 231 (G): H 8.488 8.488 8.344 0.144 RESID 232 (S): HA 4.396 4.396 4.632 -0.236 RESID 232 (S): H 8.102 8.102 7.738 0.364 RESID 233 (I): HA 3.959 3.959 4.121 -0.162 RESID 233 (I): H 7.993 7.993 7.319 0.674 RESID 234 (I): HA 3.989 3.989 3.689 0.300 RESID 234 (I): H 7.837 7.837 7.458 0.379 RESID 235 (S): HA 4.330 4.330 4.371 -0.041 RESID 235 (S): H 7.789 7.789 7.989 -0.200 RESID 236 (A): HA 4.361 4.361 4.444 -0.083 RESID 236 (A): H 7.729 7.729 8.140 -0.411 RESID 237 (V): HA 4.062 4.062 4.199 -0.137 RESID 237 (V): H 7.475 7.475 7.495 -0.020 RESID 238 (D): HA 4.964 4.964 4.501 0.463 RESID 238 (D): H 8.330 8.330 8.627 -0.297 RESID 239 (P): HA 4.069 4.069 4.147 -0.078 RESID 240 (V): HA 3.607 3.607 3.800 -0.193 RESID 240 (V): H 7.936 7.936 7.999 -0.063 RESID 241 (A): HA 4.193 4.193 4.169 0.024 RESID 241 (A): H 7.404 7.404 8.464 -1.060 RESID 242 (V): HA 3.548 3.548 3.960 -0.412 RESID 242 (V): H 7.592 7.592 7.402 0.190 RESID 243 (L): HA 4.019 4.019 4.444 -0.425 RESID 243 (L): H 7.989 7.989 8.643 -0.654 RESID 244 (A): HA 4.123 4.123 4.113 0.010 RESID 244 (A): H 7.716 7.716 8.074 -0.358 RESID 245 (V): HA 3.784 3.784 3.923 -0.139 RESID 245 (V): H 7.502 7.502 7.466 0.036 RESID 246 (F): HA 4.246 4.246 4.386 -0.140 RESID 246 (F): H 7.986 7.986 7.458 0.528 RESID 247 (E): HA 4.095 4.095 4.234 -0.139 RESID 247 (E): H 8.063 8.063 7.956 0.107 RESID 248 (E): HA 4.295 4.295 4.396 -0.101 RESID 248 (E): H 7.720 7.720 8.295 -0.575 RESID 249 (I): HA 4.037 4.037 4.537 -0.500 RESID 249 (I): H 7.374 7.374 7.492 -0.118 RESID 251 (I): HA 3.902 3.902 4.005 -0.103 RESID 251 (I): H 8.910 8.910 8.043 0.867 RESID 252 (N): HA 4.367 4.367 4.931 -0.564 RESID 252 (N): H 8.801 8.801 8.384 0.417 RESID 253 (E): HA 4.231 4.231 3.446 0.785 RESID 253 (E): H 7.866 7.866 8.710 -0.844 RESID 254 (L): HA 4.111 4.111 3.964 0.147 RESID 254 (L): H 7.918 7.918 7.900 0.018 RESID 255 (L): HA 4.024 4.024 4.122 -0.098 RESID 255 (L): H 8.364 8.364 8.476 -0.112 RESID 256 (H): HA 4.432 4.432 4.641 -0.209 RESID 256 (H): H 7.865 7.865 7.485 0.380 RESID 257 (I): HA 3.836 3.836 3.623 0.213 RESID 257 (I): H 7.955 7.955 8.600 -0.645 RESID 258 (L): HA 4.056 4.056 4.216 -0.160 RESID 258 (L): H 8.099 8.099 7.713 0.386 RESID 259 (V): HA 3.761 3.761 3.708 0.053 RESID 259 (V): H 8.043 8.043 8.100 -0.057 RESID 260 (F): HA 4.446 4.446 4.641 -0.195 RESID 260 (F): H 7.988 7.988 8.892 -0.904 RESID 261 (G): H 8.782 8.782 7.070 1.712 RESID 262 (E): HA 3.904 3.904 3.935 -0.031 RESID 262 (E): H 8.481 8.481 8.244 0.237 RESID 263 (S): HA 4.249 4.249 4.137 0.112 RESID 263 (S): H 8.013 8.013 7.840 0.173 RESID 264 (L): HA 4.185 4.185 4.372 -0.187 RESID 264 (L): H 7.741 7.741 7.346 0.395 RESID 265 (L): HA 4.063 4.063 4.273 -0.210 RESID 265 (L): H 7.942 7.942 7.847 0.095 RESID 266 (N): HA 4.397 4.397 4.330 0.067 RESID 266 (N): H 8.148 8.148 8.807 -0.659 RESID 267 (D): HA 4.468 4.468 4.522 -0.054 RESID 267 (D): H 8.239 8.239 7.743 0.496 RESID 268 (A): HA 4.116 4.116 4.367 -0.251 RESID 268 (A): H 8.243 8.243 7.446 0.797 RESID 269 (V): HA 3.686 3.686 4.188 -0.502 RESID 269 (V): H 8.249 8.249 7.766 0.483 RESID 270 (T): HA 3.985 3.985 4.334 -0.349 RESID 270 (T): H 7.982 7.982 7.531 0.451 RESID 271 (V): HA 3.885 3.885 3.503 0.382 RESID 271 (V): H 7.720 7.720 7.465 0.255 RESID 272 (V): HA 3.879 3.879 3.797 0.082 RESID 272 (V): H 7.792 7.792 7.448 0.344 RESID 273 (L): HA 4.215 4.215 4.039 0.176 RESID 273 (L): H 8.049 8.049 7.215 0.834 RESID 274 (Y): HA 4.601 4.601 4.650 -0.049 RESID 274 (Y): H 7.721 7.721 6.814 0.907 RESID 275 (K): HA 4.248 4.248 3.886 0.362 RESID 275 (K): H 7.832 7.832 7.380 0.452 RESID 276 (K): HA 4.273 4.273 4.151 0.122 RESID 276 (K): H 8.174 8.174 8.306 -0.132 N HA C CA CB H RESID 223 (K): ----- 0.461 ----- ----- ----- 0.151 RESID 224 (K): ----- 0.094 ----- ----- ----- 0.136 RESID 225 (K): ----- -0.213 ----- ----- ----- 0.593 RESID 226 (D): ----- -0.083 ----- ----- ----- -0.393 RESID 227 (N): ----- -0.095 ----- ----- ----- 0.391 RESID 228 (L): ----- 0.087 ----- ----- ----- 0.275 RESID 229 (L): ----- 0.074 ----- ----- ----- -0.237 RESID 230 (F): ----- -0.338 ----- ----- ----- 0.359 RESID 231 (G): ----- ----- ----- ----- ----- 0.144 RESID 232 (S): ----- -0.236 ----- ----- ----- 0.364 RESID 233 (I): ----- -0.162 ----- ----- ----- 0.674 RESID 234 (I): ----- 0.300 ----- ----- ----- 0.379 RESID 235 (S): ----- -0.041 ----- ----- ----- -0.200 RESID 236 (A): ----- -0.083 ----- ----- ----- -0.411 RESID 237 (V): ----- -0.137 ----- ----- ----- -0.020 RESID 238 (D): ----- 0.463 ----- ----- ----- -0.297 RESID 239 (P): ----- -0.078 ----- ----- ----- ----- RESID 240 (V): ----- -0.193 ----- ----- ----- -0.063 RESID 241 (A): ----- 0.024 ----- ----- ----- -1.060 RESID 242 (V): ----- -0.412 ----- ----- ----- 0.190 RESID 243 (L): ----- -0.425 ----- ----- ----- -0.654 RESID 244 (A): ----- 0.010 ----- ----- ----- -0.358 RESID 245 (V): ----- -0.139 ----- ----- ----- 0.036 RESID 246 (F): ----- -0.140 ----- ----- ----- 0.528 RESID 247 (E): ----- -0.139 ----- ----- ----- 0.107 RESID 248 (E): ----- -0.101 ----- ----- ----- -0.575 RESID 249 (I): ----- -0.500 ----- ----- ----- -0.118 RESID 251 (I): ----- -0.103 ----- ----- ----- 0.867 RESID 252 (N): ----- -0.564 ----- ----- ----- 0.417 RESID 253 (E): ----- 0.785 ----- ----- ----- -0.844 RESID 254 (L): ----- 0.147 ----- ----- ----- 0.018 RESID 255 (L): ----- -0.098 ----- ----- ----- -0.112 RESID 256 (H): ----- -0.209 ----- ----- ----- 0.380 RESID 257 (I): ----- 0.213 ----- ----- ----- -0.645 RESID 258 (L): ----- -0.160 ----- ----- ----- 0.386 RESID 259 (V): ----- 0.053 ----- ----- ----- -0.057 RESID 260 (F): ----- -0.195 ----- ----- ----- -0.904 RESID 261 (G): ----- ----- ----- ----- ----- 1.712 RESID 262 (E): ----- -0.031 ----- ----- ----- 0.237 RESID 263 (S): ----- 0.112 ----- ----- ----- 0.173 RESID 264 (L): ----- -0.187 ----- ----- ----- 0.395 RESID 265 (L): ----- -0.210 ----- ----- ----- 0.095 RESID 266 (N): ----- 0.067 ----- ----- ----- -0.659 RESID 267 (D): ----- -0.054 ----- ----- ----- 0.496 RESID 268 (A): ----- -0.251 ----- ----- ----- 0.797 RESID 269 (V): ----- -0.502 ----- ----- ----- 0.483 RESID 270 (T): ----- -0.349 ----- ----- ----- 0.451 RESID 271 (V): ----- 0.382 ----- ----- ----- 0.255 RESID 272 (V): ----- 0.082 ----- ----- ----- 0.344 RESID 273 (L): ----- 0.176 ----- ----- ----- 0.834 RESID 274 (Y): ----- -0.049 ----- ----- ----- 0.907 RESID 275 (K): ----- 0.362 ----- ----- ----- 0.452 RESID 276 (K): ----- 0.122 ----- ----- ----- -0.132 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 56 Average Difference: 0.015 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 53 Average Difference: -0.123 +/- 0.513 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 5.109 -1.257 RESID 222 (S): H 8.648 8.648 8.155 0.493 RESID 223 (K): HA 4.338 4.338 4.482 -0.144 RESID 223 (K): H 8.498 8.498 8.758 -0.260 RESID 224 (K): HA 4.257 4.257 4.026 0.231 RESID 224 (K): H 8.368 8.368 8.293 0.075 RESID 225 (K): HA 4.264 4.264 4.176 0.088 RESID 225 (K): H 8.388 8.388 7.931 0.457 RESID 226 (D): HA 4.561 4.561 4.660 -0.099 RESID 226 (D): H 8.256 8.256 8.684 -0.428 RESID 227 (N): HA 4.677 4.677 4.868 -0.191 RESID 227 (N): H 8.363 8.363 8.153 0.210 RESID 228 (L): HA 4.279 4.279 4.251 0.028 RESID 228 (L): H 8.362 8.362 7.992 0.370 RESID 229 (L): HA 4.210 4.210 3.979 0.231 RESID 229 (L): H 8.333 8.333 8.589 -0.256 RESID 230 (F): HA 4.389 4.389 4.634 -0.245 RESID 230 (F): H 8.484 8.484 8.118 0.366 RESID 231 (G): H 8.488 8.488 8.267 0.221 RESID 232 (S): HA 4.396 4.396 4.559 -0.163 RESID 232 (S): H 8.102 8.102 7.594 0.508 RESID 233 (I): HA 3.959 3.959 4.031 -0.072 RESID 233 (I): H 7.993 7.993 7.329 0.664 RESID 234 (I): HA 3.989 3.989 3.742 0.247 RESID 234 (I): H 7.837 7.837 7.597 0.240 RESID 235 (S): HA 4.330 4.330 4.408 -0.078 RESID 235 (S): H 7.789 7.789 8.128 -0.339 RESID 236 (A): HA 4.361 4.361 4.512 -0.151 RESID 236 (A): H 7.729 7.729 7.820 -0.091 RESID 237 (V): HA 4.062 4.062 3.820 0.242 RESID 237 (V): H 7.475 7.475 7.781 -0.306 RESID 238 (D): HA 4.964 4.964 4.402 0.562 RESID 238 (D): H 8.330 8.330 8.522 -0.192 RESID 239 (P): HA 4.069 4.069 3.972 0.097 RESID 240 (V): HA 3.607 3.607 3.724 -0.117 RESID 240 (V): H 7.936 7.936 7.615 0.321 RESID 241 (A): HA 4.193 4.193 4.180 0.013 RESID 241 (A): H 7.404 7.404 8.355 -0.951 RESID 242 (V): HA 3.548 3.548 3.897 -0.349 RESID 242 (V): H 7.592 7.592 7.523 0.069 RESID 243 (L): HA 4.019 4.019 3.471 0.548 RESID 243 (L): H 7.989 7.989 7.930 0.059 RESID 244 (A): HA 4.123 4.123 4.043 0.080 RESID 244 (A): H 7.716 7.716 7.758 -0.042 RESID 245 (V): HA 3.784 3.784 4.004 -0.220 RESID 245 (V): H 7.502 7.502 7.391 0.111 RESID 246 (F): HA 4.246 4.246 4.104 0.142 RESID 246 (F): H 7.986 7.986 7.600 0.386 RESID 247 (E): HA 4.095 4.095 4.170 -0.075 RESID 247 (E): H 8.063 8.063 7.886 0.177 RESID 248 (E): HA 4.295 4.295 4.221 0.074 RESID 248 (E): H 7.720 7.720 7.952 -0.232 RESID 249 (I): HA 4.037 4.037 4.192 -0.155 RESID 249 (I): H 7.374 7.374 7.663 -0.289 RESID 251 (I): HA 3.902 3.902 3.488 0.414 RESID 251 (I): H 8.910 8.910 7.580 1.330 RESID 252 (N): HA 4.367 4.367 4.592 -0.225 RESID 252 (N): H 8.801 8.801 6.690 2.111 RESID 253 (E): HA 4.231 4.231 4.316 -0.085 RESID 253 (E): H 7.866 7.866 8.310 -0.444 RESID 254 (L): HA 4.111 4.111 4.603 -0.492 RESID 254 (L): H 7.918 7.918 7.891 0.027 RESID 255 (L): HA 4.024 4.024 4.365 -0.341 RESID 255 (L): H 8.364 8.364 7.723 0.641 RESID 256 (H): HA 4.432 4.432 4.520 -0.088 RESID 256 (H): H 7.865 7.865 8.392 -0.527 RESID 257 (I): HA 3.836 3.836 3.744 0.092 RESID 257 (I): H 7.955 7.955 8.553 -0.598 RESID 258 (L): HA 4.056 4.056 4.602 -0.546 RESID 258 (L): H 8.099 8.099 7.305 0.794 RESID 259 (V): HA 3.761 3.761 3.805 -0.045 RESID 259 (V): H 8.043 8.043 7.635 0.408 RESID 260 (F): HA 4.446 4.446 4.689 -0.243 RESID 260 (F): H 7.988 7.988 8.822 -0.834 RESID 261 (G): H 8.782 8.782 7.649 1.133 RESID 262 (E): HA 3.904 3.904 4.353 -0.449 RESID 262 (E): H 8.481 8.481 7.487 0.994 RESID 263 (S): HA 4.249 4.249 4.147 0.102 RESID 263 (S): H 8.013 8.013 7.855 0.158 RESID 264 (L): HA 4.185 4.185 4.442 -0.257 RESID 264 (L): H 7.741 7.741 7.217 0.524 RESID 265 (L): HA 4.063 4.063 4.333 -0.270 RESID 265 (L): H 7.942 7.942 7.839 0.103 RESID 266 (N): HA 4.397 4.397 4.341 0.056 RESID 266 (N): H 8.148 8.148 8.625 -0.477 RESID 267 (D): HA 4.468 4.468 4.568 -0.100 RESID 267 (D): H 8.239 8.239 7.717 0.522 RESID 268 (A): HA 4.116 4.116 4.377 -0.261 RESID 268 (A): H 8.243 8.243 7.761 0.482 RESID 269 (V): HA 3.686 3.686 4.060 -0.374 RESID 269 (V): H 8.249 8.249 7.688 0.561 RESID 270 (T): HA 3.985 3.985 4.359 -0.374 RESID 270 (T): H 7.982 7.982 7.531 0.451 RESID 271 (V): HA 3.885 3.885 3.558 0.327 RESID 271 (V): H 7.720 7.720 7.548 0.172 RESID 272 (V): HA 3.879 3.879 3.687 0.192 RESID 272 (V): H 7.792 7.792 7.596 0.196 RESID 273 (L): HA 4.215 4.215 4.040 0.175 RESID 273 (L): H 8.049 8.049 7.223 0.826 RESID 274 (Y): HA 4.601 4.601 4.575 0.026 RESID 274 (Y): H 7.721 7.721 7.628 0.093 RESID 275 (K): HA 4.248 4.248 3.726 0.522 RESID 275 (K): H 7.832 7.832 7.715 0.117 RESID 276 (K): HA 4.273 4.273 4.187 0.086 RESID 276 (K): H 8.174 8.174 7.528 0.646 N HA C CA CB H RESID 223 (K): ----- -0.144 ----- ----- ----- -0.260 RESID 224 (K): ----- 0.231 ----- ----- ----- 0.075 RESID 225 (K): ----- 0.088 ----- ----- ----- 0.457 RESID 226 (D): ----- -0.099 ----- ----- ----- -0.428 RESID 227 (N): ----- -0.191 ----- ----- ----- 0.210 RESID 228 (L): ----- 0.028 ----- ----- ----- 0.370 RESID 229 (L): ----- 0.231 ----- ----- ----- -0.256 RESID 230 (F): ----- -0.245 ----- ----- ----- 0.366 RESID 231 (G): ----- ----- ----- ----- ----- 0.221 RESID 232 (S): ----- -0.163 ----- ----- ----- 0.508 RESID 233 (I): ----- -0.072 ----- ----- ----- 0.664 RESID 234 (I): ----- 0.247 ----- ----- ----- 0.240 RESID 235 (S): ----- -0.078 ----- ----- ----- -0.339 RESID 236 (A): ----- -0.151 ----- ----- ----- -0.091 RESID 237 (V): ----- 0.242 ----- ----- ----- -0.306 RESID 238 (D): ----- 0.562 ----- ----- ----- -0.192 RESID 239 (P): ----- 0.097 ----- ----- ----- ----- RESID 240 (V): ----- -0.117 ----- ----- ----- 0.321 RESID 241 (A): ----- 0.013 ----- ----- ----- -0.951 RESID 242 (V): ----- -0.349 ----- ----- ----- 0.069 RESID 243 (L): ----- 0.548 ----- ----- ----- 0.059 RESID 244 (A): ----- 0.080 ----- ----- ----- -0.042 RESID 245 (V): ----- -0.220 ----- ----- ----- 0.111 RESID 246 (F): ----- 0.142 ----- ----- ----- 0.386 RESID 247 (E): ----- -0.075 ----- ----- ----- 0.177 RESID 248 (E): ----- 0.074 ----- ----- ----- -0.232 RESID 249 (I): ----- -0.155 ----- ----- ----- -0.289 RESID 251 (I): ----- 0.414 ----- ----- ----- 1.330 RESID 252 (N): ----- -0.225 ----- ----- ----- 2.111 RESID 253 (E): ----- -0.085 ----- ----- ----- -0.444 RESID 254 (L): ----- -0.492 ----- ----- ----- 0.027 RESID 255 (L): ----- -0.341 ----- ----- ----- 0.641 RESID 256 (H): ----- -0.088 ----- ----- ----- -0.527 RESID 257 (I): ----- 0.092 ----- ----- ----- -0.598 RESID 258 (L): ----- -0.546 ----- ----- ----- 0.794 RESID 259 (V): ----- -0.045 ----- ----- ----- 0.408 RESID 260 (F): ----- -0.243 ----- ----- ----- -0.834 RESID 261 (G): ----- ----- ----- ----- ----- 1.133 RESID 262 (E): ----- -0.449 ----- ----- ----- 0.994 RESID 263 (S): ----- 0.102 ----- ----- ----- 0.158 RESID 264 (L): ----- -0.257 ----- ----- ----- 0.524 RESID 265 (L): ----- -0.270 ----- ----- ----- 0.103 RESID 266 (N): ----- 0.056 ----- ----- ----- -0.477 RESID 267 (D): ----- -0.100 ----- ----- ----- 0.522 RESID 268 (A): ----- -0.261 ----- ----- ----- 0.482 RESID 269 (V): ----- -0.374 ----- ----- ----- 0.561 RESID 270 (T): ----- -0.374 ----- ----- ----- 0.451 RESID 271 (V): ----- 0.327 ----- ----- ----- 0.172 RESID 272 (V): ----- 0.192 ----- ----- ----- 0.196 RESID 273 (L): ----- 0.175 ----- ----- ----- 0.826 RESID 274 (Y): ----- 0.026 ----- ----- ----- 0.093 RESID 275 (K): ----- 0.522 ----- ----- ----- 0.117 RESID 276 (K): ----- 0.086 ----- ----- ----- 0.646 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 56 Average Difference: 0.050 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 53 Average Difference: -0.203 +/- 0.542 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.480 -0.628 RESID 222 (S): H 8.648 8.648 8.261 0.387 RESID 223 (K): HA 4.338 4.338 4.389 -0.051 RESID 223 (K): H 8.498 8.498 7.936 0.562 RESID 224 (K): HA 4.257 4.257 4.170 0.087 RESID 224 (K): H 8.368 8.368 8.632 -0.264 RESID 225 (K): HA 4.264 4.264 4.061 0.203 RESID 225 (K): H 8.388 8.388 8.373 0.015 RESID 226 (D): HA 4.561 4.561 4.670 -0.109 RESID 226 (D): H 8.256 8.256 8.707 -0.451 RESID 227 (N): HA 4.677 4.677 4.683 -0.006 RESID 227 (N): H 8.363 8.363 7.766 0.597 RESID 228 (L): HA 4.279 4.279 4.195 0.084 RESID 228 (L): H 8.362 8.362 8.500 -0.138 RESID 229 (L): HA 4.210 4.210 4.148 0.062 RESID 229 (L): H 8.333 8.333 8.682 -0.349 RESID 230 (F): HA 4.389 4.389 4.584 -0.195 RESID 230 (F): H 8.484 8.484 8.062 0.422 RESID 231 (G): H 8.488 8.488 8.503 -0.015 RESID 232 (S): HA 4.396 4.396 4.777 -0.381 RESID 232 (S): H 8.102 8.102 7.796 0.306 RESID 233 (I): HA 3.959 3.959 4.149 -0.190 RESID 233 (I): H 7.993 7.993 7.727 0.266 RESID 234 (I): HA 3.989 3.989 3.624 0.365 RESID 234 (I): H 7.837 7.837 7.608 0.229 RESID 235 (S): HA 4.330 4.330 4.517 -0.187 RESID 235 (S): H 7.789 7.789 8.073 -0.284 RESID 236 (A): HA 4.361 4.361 4.434 -0.073 RESID 236 (A): H 7.729 7.729 8.115 -0.386 RESID 237 (V): HA 4.062 4.062 3.756 0.306 RESID 237 (V): H 7.475 7.475 7.759 -0.284 RESID 238 (D): HA 4.964 4.964 4.381 0.583 RESID 238 (D): H 8.330 8.330 7.750 0.580 RESID 239 (P): HA 4.069 4.069 4.265 -0.196 RESID 240 (V): HA 3.607 3.607 3.766 -0.159 RESID 240 (V): H 7.936 7.936 7.653 0.283 RESID 241 (A): HA 4.193 4.193 4.182 0.011 RESID 241 (A): H 7.404 7.404 7.928 -0.524 RESID 242 (V): HA 3.548 3.548 3.849 -0.301 RESID 242 (V): H 7.592 7.592 7.385 0.207 RESID 243 (L): HA 4.019 4.019 3.621 0.398 RESID 243 (L): H 7.989 7.989 7.469 0.520 RESID 244 (A): HA 4.123 4.123 4.167 -0.044 RESID 244 (A): H 7.716 7.716 7.688 0.028 RESID 245 (V): HA 3.784 3.784 3.961 -0.177 RESID 245 (V): H 7.502 7.502 7.307 0.195 RESID 246 (F): HA 4.246 4.246 4.101 0.145 RESID 246 (F): H 7.986 7.986 8.182 -0.196 RESID 247 (E): HA 4.095 4.095 4.161 -0.066 RESID 247 (E): H 8.063 8.063 7.863 0.200 RESID 248 (E): HA 4.295 4.295 4.441 -0.146 RESID 248 (E): H 7.720 7.720 8.353 -0.633 RESID 249 (I): HA 4.037 4.037 4.382 -0.345 RESID 249 (I): H 7.374 7.374 7.656 -0.282 RESID 251 (I): HA 3.902 3.902 4.044 -0.142 RESID 251 (I): H 8.910 8.910 7.048 1.862 RESID 252 (N): HA 4.367 4.367 4.748 -0.381 RESID 252 (N): H 8.801 8.801 8.097 0.704 RESID 253 (E): HA 4.231 4.231 4.032 0.199 RESID 253 (E): H 7.866 7.866 8.211 -0.345 RESID 254 (L): HA 4.111 4.111 4.500 -0.389 RESID 254 (L): H 7.918 7.918 7.437 0.481 RESID 255 (L): HA 4.024 4.024 4.527 -0.503 RESID 255 (L): H 8.364 8.364 7.962 0.402 RESID 256 (H): HA 4.432 4.432 4.492 -0.060 RESID 256 (H): H 7.865 7.865 8.505 -0.640 RESID 257 (I): HA 3.836 3.836 3.585 0.251 RESID 257 (I): H 7.955 7.955 8.567 -0.612 RESID 258 (L): HA 4.056 4.056 4.146 -0.090 RESID 258 (L): H 8.099 8.099 7.411 0.688 RESID 259 (V): HA 3.761 3.761 3.760 0.001 RESID 259 (V): H 8.043 8.043 7.331 0.712 RESID 260 (F): HA 4.446 4.446 4.411 0.035 RESID 260 (F): H 7.988 7.988 8.885 -0.897 RESID 261 (G): H 8.782 8.782 7.451 1.331 RESID 262 (E): HA 3.904 3.904 4.072 -0.168 RESID 262 (E): H 8.481 8.481 7.423 1.058 RESID 263 (S): HA 4.249 4.249 4.088 0.161 RESID 263 (S): H 8.013 8.013 7.950 0.063 RESID 264 (L): HA 4.185 4.185 4.000 0.185 RESID 264 (L): H 7.741 7.741 7.420 0.321 RESID 265 (L): HA 4.063 4.063 3.792 0.271 RESID 265 (L): H 7.942 7.942 7.908 0.034 RESID 266 (N): HA 4.397 4.397 4.260 0.137 RESID 266 (N): H 8.148 8.148 8.411 -0.263 RESID 267 (D): HA 4.468 4.468 4.607 -0.139 RESID 267 (D): H 8.239 8.239 7.917 0.322 RESID 268 (A): HA 4.116 4.116 4.319 -0.203 RESID 268 (A): H 8.243 8.243 7.931 0.312 RESID 269 (V): HA 3.686 3.686 4.044 -0.358 RESID 269 (V): H 8.249 8.249 8.734 -0.485 RESID 270 (T): HA 3.985 3.985 4.423 -0.438 RESID 270 (T): H 7.982 7.982 7.661 0.321 RESID 271 (V): HA 3.885 3.885 3.448 0.437 RESID 271 (V): H 7.720 7.720 7.504 0.216 RESID 272 (V): HA 3.879 3.879 3.697 0.182 RESID 272 (V): H 7.792 7.792 8.162 -0.370 RESID 273 (L): HA 4.215 4.215 4.193 0.022 RESID 273 (L): H 8.049 8.049 7.382 0.667 RESID 274 (Y): HA 4.601 4.601 4.683 -0.082 RESID 274 (Y): H 7.721 7.721 7.634 0.087 RESID 275 (K): HA 4.248 4.248 3.553 0.695 RESID 275 (K): H 7.832 7.832 7.974 -0.142 RESID 276 (K): HA 4.273 4.273 4.193 0.080 RESID 276 (K): H 8.174 8.174 7.113 1.061 N HA C CA CB H RESID 223 (K): ----- -0.051 ----- ----- ----- 0.562 RESID 224 (K): ----- 0.087 ----- ----- ----- -0.264 RESID 225 (K): ----- 0.203 ----- ----- ----- 0.015 RESID 226 (D): ----- -0.109 ----- ----- ----- -0.451 RESID 227 (N): ----- -0.006 ----- ----- ----- 0.597 RESID 228 (L): ----- 0.084 ----- ----- ----- -0.138 RESID 229 (L): ----- 0.062 ----- ----- ----- -0.349 RESID 230 (F): ----- -0.195 ----- ----- ----- 0.422 RESID 231 (G): ----- ----- ----- ----- ----- -0.015 RESID 232 (S): ----- -0.381 ----- ----- ----- 0.306 RESID 233 (I): ----- -0.190 ----- ----- ----- 0.266 RESID 234 (I): ----- 0.365 ----- ----- ----- 0.229 RESID 235 (S): ----- -0.187 ----- ----- ----- -0.284 RESID 236 (A): ----- -0.073 ----- ----- ----- -0.386 RESID 237 (V): ----- 0.306 ----- ----- ----- -0.284 RESID 238 (D): ----- 0.583 ----- ----- ----- 0.580 RESID 239 (P): ----- -0.196 ----- ----- ----- ----- RESID 240 (V): ----- -0.159 ----- ----- ----- 0.283 RESID 241 (A): ----- 0.011 ----- ----- ----- -0.524 RESID 242 (V): ----- -0.301 ----- ----- ----- 0.207 RESID 243 (L): ----- 0.398 ----- ----- ----- 0.520 RESID 244 (A): ----- -0.044 ----- ----- ----- 0.028 RESID 245 (V): ----- -0.177 ----- ----- ----- 0.195 RESID 246 (F): ----- 0.145 ----- ----- ----- -0.196 RESID 247 (E): ----- -0.066 ----- ----- ----- 0.200 RESID 248 (E): ----- -0.146 ----- ----- ----- -0.633 RESID 249 (I): ----- -0.345 ----- ----- ----- -0.282 RESID 251 (I): ----- -0.142 ----- ----- ----- 1.862 RESID 252 (N): ----- -0.381 ----- ----- ----- 0.704 RESID 253 (E): ----- 0.199 ----- ----- ----- -0.345 RESID 254 (L): ----- -0.389 ----- ----- ----- 0.481 RESID 255 (L): ----- -0.503 ----- ----- ----- 0.402 RESID 256 (H): ----- -0.060 ----- ----- ----- -0.640 RESID 257 (I): ----- 0.251 ----- ----- ----- -0.612 RESID 258 (L): ----- -0.090 ----- ----- ----- 0.688 RESID 259 (V): ----- 0.001 ----- ----- ----- 0.712 RESID 260 (F): ----- 0.035 ----- ----- ----- -0.897 RESID 261 (G): ----- ----- ----- ----- ----- 1.331 RESID 262 (E): ----- -0.168 ----- ----- ----- 1.058 RESID 263 (S): ----- 0.161 ----- ----- ----- 0.063 RESID 264 (L): ----- 0.185 ----- ----- ----- 0.321 RESID 265 (L): ----- 0.271 ----- ----- ----- 0.034 RESID 266 (N): ----- 0.137 ----- ----- ----- -0.263 RESID 267 (D): ----- -0.139 ----- ----- ----- 0.322 RESID 268 (A): ----- -0.203 ----- ----- ----- 0.312 RESID 269 (V): ----- -0.358 ----- ----- ----- -0.485 RESID 270 (T): ----- -0.438 ----- ----- ----- 0.321 RESID 271 (V): ----- 0.437 ----- ----- ----- 0.216 RESID 272 (V): ----- 0.182 ----- ----- ----- -0.370 RESID 273 (L): ----- 0.022 ----- ----- ----- 0.667 RESID 274 (Y): ----- -0.082 ----- ----- ----- 0.087 RESID 275 (K): ----- 0.695 ----- ----- ----- -0.142 RESID 276 (K): ----- 0.080 ----- ----- ----- 1.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 56 Average Difference: 0.010 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 53 Average Difference: -0.149 +/- 0.534 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.642 -0.790 RESID 222 (S): H 8.648 8.648 8.152 0.496 RESID 223 (K): HA 4.338 4.338 4.661 -0.323 RESID 223 (K): H 8.498 8.498 8.377 0.121 RESID 224 (K): HA 4.257 4.257 4.588 -0.331 RESID 224 (K): H 8.368 8.368 8.147 0.221 RESID 225 (K): HA 4.264 4.264 4.085 0.179 RESID 225 (K): H 8.388 8.388 8.340 0.048 RESID 226 (D): HA 4.561 4.561 4.803 -0.242 RESID 226 (D): H 8.256 8.256 8.661 -0.405 RESID 227 (N): HA 4.677 4.677 4.794 -0.117 RESID 227 (N): H 8.363 8.363 8.688 -0.325 RESID 228 (L): HA 4.279 4.279 4.497 -0.218 RESID 228 (L): H 8.362 8.362 7.881 0.481 RESID 229 (L): HA 4.210 4.210 3.948 0.262 RESID 229 (L): H 8.333 8.333 8.281 0.052 RESID 230 (F): HA 4.389 4.389 4.633 -0.244 RESID 230 (F): H 8.484 8.484 8.382 0.102 RESID 231 (G): H 8.488 8.488 7.948 0.540 RESID 232 (S): HA 4.396 4.396 4.705 -0.309 RESID 232 (S): H 8.102 8.102 8.178 -0.076 RESID 233 (I): HA 3.959 3.959 4.026 -0.067 RESID 233 (I): H 7.993 7.993 7.391 0.602 RESID 234 (I): HA 3.989 3.989 3.776 0.213 RESID 234 (I): H 7.837 7.837 7.619 0.218 RESID 235 (S): HA 4.330 4.330 4.283 0.047 RESID 235 (S): H 7.789 7.789 8.410 -0.621 RESID 236 (A): HA 4.361 4.361 4.586 -0.225 RESID 236 (A): H 7.729 7.729 8.081 -0.352 RESID 237 (V): HA 4.062 4.062 3.844 0.218 RESID 237 (V): H 7.475 7.475 7.259 0.216 RESID 238 (D): HA 4.964 4.964 4.458 0.506 RESID 238 (D): H 8.330 8.330 8.105 0.225 RESID 239 (P): HA 4.069 4.069 4.208 -0.139 RESID 240 (V): HA 3.607 3.607 3.761 -0.154 RESID 240 (V): H 7.936 7.936 7.994 -0.058 RESID 241 (A): HA 4.193 4.193 4.288 -0.095 RESID 241 (A): H 7.404 7.404 8.527 -1.123 RESID 242 (V): HA 3.548 3.548 4.018 -0.470 RESID 242 (V): H 7.592 7.592 7.479 0.113 RESID 243 (L): HA 4.019 4.019 4.113 -0.094 RESID 243 (L): H 7.989 7.989 8.825 -0.836 RESID 244 (A): HA 4.123 4.123 4.115 0.008 RESID 244 (A): H 7.716 7.716 7.758 -0.042 RESID 245 (V): HA 3.784 3.784 3.895 -0.111 RESID 245 (V): H 7.502 7.502 7.391 0.111 RESID 246 (F): HA 4.246 4.246 4.186 0.060 RESID 246 (F): H 7.986 7.986 7.807 0.179 RESID 247 (E): HA 4.095 4.095 4.249 -0.154 RESID 247 (E): H 8.063 8.063 7.903 0.160 RESID 248 (E): HA 4.295 4.295 4.435 -0.140 RESID 248 (E): H 7.720 7.720 7.941 -0.221 RESID 249 (I): HA 4.037 4.037 3.478 0.559 RESID 249 (I): H 7.374 7.374 8.188 -0.814 RESID 251 (I): HA 3.902 3.902 3.537 0.365 RESID 251 (I): H 8.910 8.910 8.641 0.269 RESID 252 (N): HA 4.367 4.367 4.581 -0.214 RESID 252 (N): H 8.801 8.801 8.643 0.158 RESID 253 (E): HA 4.231 4.231 4.206 0.025 RESID 253 (E): H 7.866 7.866 7.627 0.239 RESID 254 (L): HA 4.111 4.111 4.104 0.007 RESID 254 (L): H 7.918 7.918 8.131 -0.213 RESID 255 (L): HA 4.024 4.024 4.416 -0.392 RESID 255 (L): H 8.364 8.364 7.129 1.235 RESID 256 (H): HA 4.432 4.432 4.305 0.127 RESID 256 (H): H 7.865 7.865 7.852 0.013 RESID 257 (I): HA 3.836 3.836 3.811 0.025 RESID 257 (I): H 7.955 7.955 7.625 0.330 RESID 258 (L): HA 4.056 4.056 4.305 -0.249 RESID 258 (L): H 8.099 8.099 7.566 0.533 RESID 259 (V): HA 3.761 3.761 3.783 -0.022 RESID 259 (V): H 8.043 8.043 7.571 0.472 RESID 260 (F): HA 4.446 4.446 4.111 0.335 RESID 260 (F): H 7.988 7.988 8.656 -0.668 RESID 261 (G): H 8.782 8.782 7.836 0.946 RESID 262 (E): HA 3.904 3.904 3.834 0.070 RESID 262 (E): H 8.481 8.481 7.549 0.932 RESID 263 (S): HA 4.249 4.249 3.987 0.262 RESID 263 (S): H 8.013 8.013 8.054 -0.041 RESID 264 (L): HA 4.185 4.185 4.140 0.045 RESID 264 (L): H 7.741 7.741 6.975 0.766 RESID 265 (L): HA 4.063 4.063 3.768 0.295 RESID 265 (L): H 7.942 7.942 8.430 -0.488 RESID 266 (N): HA 4.397 4.397 4.294 0.103 RESID 266 (N): H 8.148 8.148 8.651 -0.503 RESID 267 (D): HA 4.468 4.468 4.576 -0.108 RESID 267 (D): H 8.239 8.239 7.684 0.555 RESID 268 (A): HA 4.116 4.116 4.276 -0.160 RESID 268 (A): H 8.243 8.243 8.246 -0.003 RESID 269 (V): HA 3.686 3.686 4.046 -0.360 RESID 269 (V): H 8.249 8.249 8.401 -0.152 RESID 270 (T): HA 3.985 3.985 4.325 -0.340 RESID 270 (T): H 7.982 7.982 7.482 0.500 RESID 271 (V): HA 3.885 3.885 3.429 0.456 RESID 271 (V): H 7.720 7.720 8.231 -0.511 RESID 272 (V): HA 3.879 3.879 3.657 0.222 RESID 272 (V): H 7.792 7.792 7.624 0.168 RESID 273 (L): HA 4.215 4.215 4.038 0.177 RESID 273 (L): H 8.049 8.049 7.350 0.699 RESID 274 (Y): HA 4.601 4.601 4.671 -0.070 RESID 274 (Y): H 7.721 7.721 7.523 0.198 RESID 275 (K): HA 4.248 4.248 3.723 0.525 RESID 275 (K): H 7.832 7.832 7.085 0.747 RESID 276 (K): HA 4.273 4.273 4.176 0.097 RESID 276 (K): H 8.174 8.174 7.701 0.473 N HA C CA CB H RESID 223 (K): ----- -0.323 ----- ----- ----- 0.121 RESID 224 (K): ----- -0.331 ----- ----- ----- 0.221 RESID 225 (K): ----- 0.179 ----- ----- ----- 0.048 RESID 226 (D): ----- -0.242 ----- ----- ----- -0.405 RESID 227 (N): ----- -0.117 ----- ----- ----- -0.325 RESID 228 (L): ----- -0.218 ----- ----- ----- 0.481 RESID 229 (L): ----- 0.262 ----- ----- ----- 0.052 RESID 230 (F): ----- -0.244 ----- ----- ----- 0.102 RESID 231 (G): ----- ----- ----- ----- ----- 0.540 RESID 232 (S): ----- -0.309 ----- ----- ----- -0.076 RESID 233 (I): ----- -0.067 ----- ----- ----- 0.602 RESID 234 (I): ----- 0.213 ----- ----- ----- 0.218 RESID 235 (S): ----- 0.047 ----- ----- ----- -0.621 RESID 236 (A): ----- -0.225 ----- ----- ----- -0.352 RESID 237 (V): ----- 0.218 ----- ----- ----- 0.216 RESID 238 (D): ----- 0.506 ----- ----- ----- 0.225 RESID 239 (P): ----- -0.139 ----- ----- ----- ----- RESID 240 (V): ----- -0.154 ----- ----- ----- -0.058 RESID 241 (A): ----- -0.095 ----- ----- ----- -1.123 RESID 242 (V): ----- -0.470 ----- ----- ----- 0.113 RESID 243 (L): ----- -0.094 ----- ----- ----- -0.836 RESID 244 (A): ----- 0.008 ----- ----- ----- -0.042 RESID 245 (V): ----- -0.111 ----- ----- ----- 0.111 RESID 246 (F): ----- 0.060 ----- ----- ----- 0.179 RESID 247 (E): ----- -0.154 ----- ----- ----- 0.160 RESID 248 (E): ----- -0.140 ----- ----- ----- -0.221 RESID 249 (I): ----- 0.559 ----- ----- ----- -0.814 RESID 251 (I): ----- 0.365 ----- ----- ----- 0.269 RESID 252 (N): ----- -0.214 ----- ----- ----- 0.158 RESID 253 (E): ----- 0.025 ----- ----- ----- 0.239 RESID 254 (L): ----- 0.007 ----- ----- ----- -0.213 RESID 255 (L): ----- -0.392 ----- ----- ----- 1.235 RESID 256 (H): ----- 0.127 ----- ----- ----- 0.013 RESID 257 (I): ----- 0.025 ----- ----- ----- 0.330 RESID 258 (L): ----- -0.249 ----- ----- ----- 0.533 RESID 259 (V): ----- -0.022 ----- ----- ----- 0.472 RESID 260 (F): ----- 0.335 ----- ----- ----- -0.668 RESID 261 (G): ----- ----- ----- ----- ----- 0.946 RESID 262 (E): ----- 0.070 ----- ----- ----- 0.932 RESID 263 (S): ----- 0.262 ----- ----- ----- -0.041 RESID 264 (L): ----- 0.045 ----- ----- ----- 0.766 RESID 265 (L): ----- 0.295 ----- ----- ----- -0.488 RESID 266 (N): ----- 0.103 ----- ----- ----- -0.503 RESID 267 (D): ----- -0.108 ----- ----- ----- 0.555 RESID 268 (A): ----- -0.160 ----- ----- ----- -0.003 RESID 269 (V): ----- -0.360 ----- ----- ----- -0.152 RESID 270 (T): ----- -0.340 ----- ----- ----- 0.500 RESID 271 (V): ----- 0.456 ----- ----- ----- -0.511 RESID 272 (V): ----- 0.222 ----- ----- ----- 0.168 RESID 273 (L): ----- 0.177 ----- ----- ----- 0.699 RESID 274 (Y): ----- -0.070 ----- ----- ----- 0.198 RESID 275 (K): ----- 0.525 ----- ----- ----- 0.747 RESID 276 (K): ----- 0.097 ----- ----- ----- 0.473 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 56 Average Difference: -0.013 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 53 Average Difference: -0.107 +/- 0.482 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.858 -1.006 RESID 222 (S): H 8.648 8.648 8.338 0.310 RESID 223 (K): HA 4.338 4.338 4.589 -0.251 RESID 223 (K): H 8.498 8.498 8.025 0.473 RESID 224 (K): HA 4.257 4.257 4.076 0.181 RESID 224 (K): H 8.368 8.368 8.369 -0.001 RESID 225 (K): HA 4.264 4.264 4.212 0.052 RESID 225 (K): H 8.388 8.388 7.992 0.396 RESID 226 (D): HA 4.561 4.561 4.700 -0.139 RESID 226 (D): H 8.256 8.256 8.411 -0.155 RESID 227 (N): HA 4.677 4.677 4.730 -0.053 RESID 227 (N): H 8.363 8.363 7.943 0.420 RESID 228 (L): HA 4.279 4.279 4.297 -0.018 RESID 228 (L): H 8.362 8.362 8.002 0.360 RESID 229 (L): HA 4.210 4.210 4.007 0.203 RESID 229 (L): H 8.333 8.333 8.801 -0.468 RESID 230 (F): HA 4.389 4.389 4.615 -0.226 RESID 230 (F): H 8.484 8.484 8.094 0.391 RESID 231 (G): H 8.488 8.488 8.294 0.194 RESID 232 (S): HA 4.396 4.396 4.611 -0.215 RESID 232 (S): H 8.102 8.102 7.641 0.461 RESID 233 (I): HA 3.959 3.959 4.082 -0.123 RESID 233 (I): H 7.993 7.993 7.309 0.684 RESID 234 (I): HA 3.989 3.989 3.769 0.220 RESID 234 (I): H 7.837 7.837 7.680 0.157 RESID 235 (S): HA 4.330 4.330 4.449 -0.119 RESID 235 (S): H 7.789 7.789 7.945 -0.156 RESID 236 (A): HA 4.361 4.361 4.418 -0.057 RESID 236 (A): H 7.729 7.729 7.822 -0.093 RESID 237 (V): HA 4.062 4.062 3.757 0.305 RESID 237 (V): H 7.475 7.475 7.711 -0.236 RESID 238 (D): HA 4.964 4.964 4.424 0.540 RESID 238 (D): H 8.330 8.330 8.543 -0.213 RESID 239 (P): HA 4.069 4.069 4.047 0.022 RESID 240 (V): HA 3.607 3.607 3.674 -0.067 RESID 240 (V): H 7.936 7.936 7.866 0.070 RESID 241 (A): HA 4.193 4.193 4.148 0.045 RESID 241 (A): H 7.404 7.404 8.404 -1.000 RESID 242 (V): HA 3.548 3.548 3.926 -0.378 RESID 242 (V): H 7.592 7.592 7.391 0.201 RESID 243 (L): HA 4.019 4.019 3.909 0.110 RESID 243 (L): H 7.989 7.989 8.507 -0.518 RESID 244 (A): HA 4.123 4.123 4.139 -0.016 RESID 244 (A): H 7.716 7.716 8.329 -0.613 RESID 245 (V): HA 3.784 3.784 3.909 -0.125 RESID 245 (V): H 7.502 7.502 7.625 -0.123 RESID 246 (F): HA 4.246 4.246 4.311 -0.065 RESID 246 (F): H 7.986 7.986 7.626 0.360 RESID 247 (E): HA 4.095 4.095 4.225 -0.130 RESID 247 (E): H 8.063 8.063 7.776 0.287 RESID 248 (E): HA 4.295 4.295 4.381 -0.086 RESID 248 (E): H 7.720 7.720 8.260 -0.540 RESID 249 (I): HA 4.037 4.037 4.329 -0.292 RESID 249 (I): H 7.374 7.374 7.489 -0.115 RESID 251 (I): HA 3.902 3.902 3.618 0.284 RESID 251 (I): H 8.910 8.910 8.238 0.672 RESID 252 (N): HA 4.367 4.367 4.761 -0.394 RESID 252 (N): H 8.801 8.801 8.023 0.778 RESID 253 (E): HA 4.231 4.231 2.430 1.801 RESID 253 (E): H 7.866 7.866 8.934 -1.068 RESID 254 (L): HA 4.111 4.111 3.883 0.228 RESID 254 (L): H 7.918 7.918 8.076 -0.158 RESID 255 (L): HA 4.024 4.024 4.226 -0.202 RESID 255 (L): H 8.364 8.364 8.422 -0.058 RESID 256 (H): HA 4.432 4.432 4.616 -0.184 RESID 256 (H): H 7.865 7.865 7.611 0.254 RESID 257 (I): HA 3.836 3.836 3.846 -0.010 RESID 257 (I): H 7.955 7.955 8.893 -0.938 RESID 258 (L): HA 4.056 4.056 4.368 -0.312 RESID 258 (L): H 8.099 8.099 7.749 0.350 RESID 259 (V): HA 3.761 3.761 3.741 0.020 RESID 259 (V): H 8.043 8.043 7.917 0.126 RESID 260 (F): HA 4.446 4.446 4.678 -0.232 RESID 260 (F): H 7.988 7.988 9.058 -1.070 RESID 261 (G): H 8.782 8.782 7.870 0.912 RESID 262 (E): HA 3.904 3.904 4.012 -0.108 RESID 262 (E): H 8.481 8.481 8.066 0.415 RESID 263 (S): HA 4.249 4.249 4.155 0.094 RESID 263 (S): H 8.013 8.013 7.868 0.145 RESID 264 (L): HA 4.185 4.185 4.159 0.026 RESID 264 (L): H 7.741 7.741 7.057 0.684 RESID 265 (L): HA 4.063 4.063 4.382 -0.319 RESID 265 (L): H 7.942 7.942 7.927 0.015 RESID 266 (N): HA 4.397 4.397 4.345 0.052 RESID 266 (N): H 8.148 8.148 8.855 -0.707 RESID 267 (D): HA 4.468 4.468 4.638 -0.170 RESID 267 (D): H 8.239 8.239 7.841 0.398 RESID 268 (A): HA 4.116 4.116 4.406 -0.290 RESID 268 (A): H 8.243 8.243 7.799 0.444 RESID 269 (V): HA 3.686 3.686 4.123 -0.437 RESID 269 (V): H 8.249 8.249 7.790 0.459 RESID 270 (T): HA 3.985 3.985 4.337 -0.352 RESID 270 (T): H 7.982 7.982 7.463 0.519 RESID 271 (V): HA 3.885 3.885 3.241 0.644 RESID 271 (V): H 7.720 7.720 7.581 0.139 RESID 272 (V): HA 3.879 3.879 3.759 0.120 RESID 272 (V): H 7.792 7.792 7.392 0.400 RESID 273 (L): HA 4.215 4.215 4.115 0.100 RESID 273 (L): H 8.049 8.049 7.161 0.888 RESID 274 (Y): HA 4.601 4.601 4.569 0.032 RESID 274 (Y): H 7.721 7.721 7.316 0.405 RESID 275 (K): HA 4.248 4.248 3.852 0.396 RESID 275 (K): H 7.832 7.832 7.855 -0.023 RESID 276 (K): HA 4.273 4.273 4.262 0.011 RESID 276 (K): H 8.174 8.174 8.025 0.149 N HA C CA CB H RESID 223 (K): ----- -0.251 ----- ----- ----- 0.473 RESID 224 (K): ----- 0.181 ----- ----- ----- -0.001 RESID 225 (K): ----- 0.052 ----- ----- ----- 0.396 RESID 226 (D): ----- -0.139 ----- ----- ----- -0.155 RESID 227 (N): ----- -0.053 ----- ----- ----- 0.420 RESID 228 (L): ----- -0.018 ----- ----- ----- 0.360 RESID 229 (L): ----- 0.203 ----- ----- ----- -0.468 RESID 230 (F): ----- -0.226 ----- ----- ----- 0.391 RESID 231 (G): ----- ----- ----- ----- ----- 0.194 RESID 232 (S): ----- -0.215 ----- ----- ----- 0.461 RESID 233 (I): ----- -0.123 ----- ----- ----- 0.684 RESID 234 (I): ----- 0.220 ----- ----- ----- 0.157 RESID 235 (S): ----- -0.119 ----- ----- ----- -0.156 RESID 236 (A): ----- -0.057 ----- ----- ----- -0.093 RESID 237 (V): ----- 0.305 ----- ----- ----- -0.236 RESID 238 (D): ----- 0.540 ----- ----- ----- -0.213 RESID 239 (P): ----- 0.022 ----- ----- ----- ----- RESID 240 (V): ----- -0.067 ----- ----- ----- 0.070 RESID 241 (A): ----- 0.045 ----- ----- ----- -1.000 RESID 242 (V): ----- -0.378 ----- ----- ----- 0.201 RESID 243 (L): ----- 0.110 ----- ----- ----- -0.518 RESID 244 (A): ----- -0.016 ----- ----- ----- -0.613 RESID 245 (V): ----- -0.125 ----- ----- ----- -0.123 RESID 246 (F): ----- -0.065 ----- ----- ----- 0.360 RESID 247 (E): ----- -0.130 ----- ----- ----- 0.287 RESID 248 (E): ----- -0.086 ----- ----- ----- -0.540 RESID 249 (I): ----- -0.292 ----- ----- ----- -0.115 RESID 251 (I): ----- 0.284 ----- ----- ----- 0.672 RESID 252 (N): ----- -0.394 ----- ----- ----- 0.778 RESID 253 (E): ----- 1.801 ----- ----- ----- -1.068 RESID 254 (L): ----- 0.228 ----- ----- ----- -0.158 RESID 255 (L): ----- -0.202 ----- ----- ----- -0.058 RESID 256 (H): ----- -0.184 ----- ----- ----- 0.254 RESID 257 (I): ----- -0.010 ----- ----- ----- -0.938 RESID 258 (L): ----- -0.312 ----- ----- ----- 0.350 RESID 259 (V): ----- 0.020 ----- ----- ----- 0.126 RESID 260 (F): ----- -0.232 ----- ----- ----- -1.070 RESID 261 (G): ----- ----- ----- ----- ----- 0.912 RESID 262 (E): ----- -0.108 ----- ----- ----- 0.415 RESID 263 (S): ----- 0.094 ----- ----- ----- 0.145 RESID 264 (L): ----- 0.026 ----- ----- ----- 0.684 RESID 265 (L): ----- -0.319 ----- ----- ----- 0.015 RESID 266 (N): ----- 0.052 ----- ----- ----- -0.707 RESID 267 (D): ----- -0.170 ----- ----- ----- 0.398 RESID 268 (A): ----- -0.290 ----- ----- ----- 0.444 RESID 269 (V): ----- -0.437 ----- ----- ----- 0.459 RESID 270 (T): ----- -0.352 ----- ----- ----- 0.519 RESID 271 (V): ----- 0.644 ----- ----- ----- 0.139 RESID 272 (V): ----- 0.120 ----- ----- ----- 0.400 RESID 273 (L): ----- 0.100 ----- ----- ----- 0.888 RESID 274 (Y): ----- 0.032 ----- ----- ----- 0.405 RESID 275 (K): ----- 0.396 ----- ----- ----- -0.023 RESID 276 (K): ----- 0.011 ----- ----- ----- 0.149 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 56 Average Difference: 0.008 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 53 Average Difference: -0.088 +/- 0.486 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.712 -0.860 RESID 222 (S): H 8.648 8.648 7.820 0.828 RESID 223 (K): HA 4.338 4.338 4.561 -0.223 RESID 223 (K): H 8.498 8.498 8.422 0.076 RESID 224 (K): HA 4.257 4.257 4.328 -0.071 RESID 224 (K): H 8.368 8.368 8.309 0.059 RESID 225 (K): HA 4.264 4.264 3.905 0.359 RESID 225 (K): H 8.388 8.388 7.649 0.739 RESID 226 (D): HA 4.561 4.561 4.669 -0.108 RESID 226 (D): H 8.256 8.256 8.306 -0.050 RESID 227 (N): HA 4.677 4.677 4.755 -0.078 RESID 227 (N): H 8.363 8.363 8.096 0.267 RESID 228 (L): HA 4.279 4.279 4.584 -0.305 RESID 228 (L): H 8.362 8.362 8.050 0.312 RESID 229 (L): HA 4.210 4.210 4.064 0.146 RESID 229 (L): H 8.333 8.333 7.702 0.631 RESID 230 (F): HA 4.389 4.389 4.640 -0.251 RESID 230 (F): H 8.484 8.484 7.570 0.914 RESID 231 (G): H 8.488 8.488 8.402 0.086 RESID 232 (S): HA 4.396 4.396 4.726 -0.330 RESID 232 (S): H 8.102 8.102 7.712 0.390 RESID 233 (I): HA 3.959 3.959 3.844 0.115 RESID 233 (I): H 7.993 7.993 7.563 0.430 RESID 234 (I): HA 3.989 3.989 3.883 0.106 RESID 234 (I): H 7.837 7.837 7.834 0.003 RESID 235 (S): HA 4.330 4.330 4.469 -0.139 RESID 235 (S): H 7.789 7.789 7.859 -0.070 RESID 236 (A): HA 4.361 4.361 4.512 -0.151 RESID 236 (A): H 7.729 7.729 7.340 0.389 RESID 237 (V): HA 4.062 4.062 3.640 0.422 RESID 237 (V): H 7.475 7.475 7.934 -0.459 RESID 238 (D): HA 4.964 4.964 4.478 0.486 RESID 238 (D): H 8.330 8.330 8.498 -0.168 RESID 239 (P): HA 4.069 4.069 4.202 -0.133 RESID 240 (V): HA 3.607 3.607 3.732 -0.125 RESID 240 (V): H 7.936 7.936 8.812 -0.876 RESID 241 (A): HA 4.193 4.193 4.164 0.029 RESID 241 (A): H 7.404 7.404 8.201 -0.797 RESID 242 (V): HA 3.548 3.548 3.783 -0.235 RESID 242 (V): H 7.592 7.592 8.050 -0.458 RESID 243 (L): HA 4.019 4.019 4.185 -0.166 RESID 243 (L): H 7.989 7.989 8.394 -0.405 RESID 244 (A): HA 4.123 4.123 4.051 0.072 RESID 244 (A): H 7.716 7.716 8.455 -0.739 RESID 245 (V): HA 3.784 3.784 3.764 0.020 RESID 245 (V): H 7.502 7.502 7.256 0.246 RESID 246 (F): HA 4.246 4.246 4.401 -0.155 RESID 246 (F): H 7.986 7.986 7.660 0.326 RESID 247 (E): HA 4.095 4.095 4.193 -0.098 RESID 247 (E): H 8.063 8.063 8.233 -0.170 RESID 248 (E): HA 4.295 4.295 4.907 -0.612 RESID 248 (E): H 7.720 7.720 7.932 -0.212 RESID 249 (I): HA 4.037 4.037 4.328 -0.291 RESID 249 (I): H 7.374 7.374 8.472 -1.098 RESID 251 (I): HA 3.902 3.902 4.225 -0.323 RESID 251 (I): H 8.910 8.910 7.962 0.948 RESID 252 (N): HA 4.367 4.367 4.501 -0.134 RESID 252 (N): H 8.801 8.801 8.016 0.785 RESID 253 (E): HA 4.231 4.231 4.497 -0.266 RESID 253 (E): H 7.866 7.866 8.164 -0.298 RESID 254 (L): HA 4.111 4.111 4.542 -0.431 RESID 254 (L): H 7.918 7.918 7.955 -0.037 RESID 255 (L): HA 4.024 4.024 4.505 -0.481 RESID 255 (L): H 8.364 8.364 7.744 0.620 RESID 256 (H): HA 4.432 4.432 4.502 -0.070 RESID 256 (H): H 7.865 7.865 8.394 -0.529 RESID 257 (I): HA 3.836 3.836 3.787 0.049 RESID 257 (I): H 7.955 7.955 8.230 -0.275 RESID 258 (L): HA 4.056 4.056 4.368 -0.312 RESID 258 (L): H 8.099 8.099 7.420 0.679 RESID 259 (V): HA 3.761 3.761 3.539 0.222 RESID 259 (V): H 8.043 8.043 7.681 0.362 RESID 260 (F): HA 4.446 4.446 4.116 0.330 RESID 260 (F): H 7.988 7.988 8.143 -0.155 RESID 261 (G): H 8.782 8.782 7.741 1.041 RESID 262 (E): HA 3.904 3.904 4.111 -0.207 RESID 262 (E): H 8.481 8.481 7.571 0.910 RESID 263 (S): HA 4.249 4.249 4.194 0.055 RESID 263 (S): H 8.013 8.013 8.554 -0.541 RESID 264 (L): HA 4.185 4.185 3.931 0.254 RESID 264 (L): H 7.741 7.741 7.414 0.327 RESID 265 (L): HA 4.063 4.063 3.889 0.174 RESID 265 (L): H 7.942 7.942 7.320 0.622 RESID 266 (N): HA 4.397 4.397 4.240 0.157 RESID 266 (N): H 8.148 8.148 8.654 -0.506 RESID 267 (D): HA 4.468 4.468 4.643 -0.175 RESID 267 (D): H 8.239 8.239 8.786 -0.547 RESID 268 (A): HA 4.116 4.116 4.270 -0.154 RESID 268 (A): H 8.243 8.243 7.923 0.320 RESID 269 (V): HA 3.686 3.686 4.086 -0.400 RESID 269 (V): H 8.249 8.249 8.518 -0.269 RESID 270 (T): HA 3.985 3.985 4.406 -0.421 RESID 270 (T): H 7.982 7.982 7.600 0.382 RESID 271 (V): HA 3.885 3.885 3.262 0.623 RESID 271 (V): H 7.720 7.720 8.268 -0.548 RESID 272 (V): HA 3.879 3.879 3.629 0.250 RESID 272 (V): H 7.792 7.792 7.628 0.164 RESID 273 (L): HA 4.215 4.215 4.054 0.161 RESID 273 (L): H 8.049 8.049 7.382 0.667 RESID 274 (Y): HA 4.601 4.601 4.567 0.034 RESID 274 (Y): H 7.721 7.721 7.600 0.121 RESID 275 (K): HA 4.248 4.248 3.632 0.616 RESID 275 (K): H 7.832 7.832 7.806 0.026 RESID 276 (K): HA 4.273 4.273 4.268 0.005 RESID 276 (K): H 8.174 8.174 7.675 0.499 N HA C CA CB H RESID 223 (K): ----- -0.223 ----- ----- ----- 0.076 RESID 224 (K): ----- -0.071 ----- ----- ----- 0.059 RESID 225 (K): ----- 0.359 ----- ----- ----- 0.739 RESID 226 (D): ----- -0.108 ----- ----- ----- -0.050 RESID 227 (N): ----- -0.078 ----- ----- ----- 0.267 RESID 228 (L): ----- -0.305 ----- ----- ----- 0.312 RESID 229 (L): ----- 0.146 ----- ----- ----- 0.631 RESID 230 (F): ----- -0.251 ----- ----- ----- 0.914 RESID 231 (G): ----- ----- ----- ----- ----- 0.086 RESID 232 (S): ----- -0.330 ----- ----- ----- 0.390 RESID 233 (I): ----- 0.115 ----- ----- ----- 0.430 RESID 234 (I): ----- 0.106 ----- ----- ----- 0.003 RESID 235 (S): ----- -0.139 ----- ----- ----- -0.070 RESID 236 (A): ----- -0.151 ----- ----- ----- 0.389 RESID 237 (V): ----- 0.422 ----- ----- ----- -0.459 RESID 238 (D): ----- 0.486 ----- ----- ----- -0.168 RESID 239 (P): ----- -0.133 ----- ----- ----- ----- RESID 240 (V): ----- -0.125 ----- ----- ----- -0.876 RESID 241 (A): ----- 0.029 ----- ----- ----- -0.797 RESID 242 (V): ----- -0.235 ----- ----- ----- -0.458 RESID 243 (L): ----- -0.166 ----- ----- ----- -0.405 RESID 244 (A): ----- 0.072 ----- ----- ----- -0.739 RESID 245 (V): ----- 0.020 ----- ----- ----- 0.246 RESID 246 (F): ----- -0.155 ----- ----- ----- 0.326 RESID 247 (E): ----- -0.098 ----- ----- ----- -0.170 RESID 248 (E): ----- -0.612 ----- ----- ----- -0.212 RESID 249 (I): ----- -0.291 ----- ----- ----- -1.098 RESID 251 (I): ----- -0.323 ----- ----- ----- 0.948 RESID 252 (N): ----- -0.134 ----- ----- ----- 0.785 RESID 253 (E): ----- -0.266 ----- ----- ----- -0.298 RESID 254 (L): ----- -0.431 ----- ----- ----- -0.037 RESID 255 (L): ----- -0.481 ----- ----- ----- 0.620 RESID 256 (H): ----- -0.070 ----- ----- ----- -0.529 RESID 257 (I): ----- 0.049 ----- ----- ----- -0.275 RESID 258 (L): ----- -0.312 ----- ----- ----- 0.679 RESID 259 (V): ----- 0.222 ----- ----- ----- 0.362 RESID 260 (F): ----- 0.330 ----- ----- ----- -0.155 RESID 261 (G): ----- ----- ----- ----- ----- 1.041 RESID 262 (E): ----- -0.207 ----- ----- ----- 0.910 RESID 263 (S): ----- 0.055 ----- ----- ----- -0.541 RESID 264 (L): ----- 0.254 ----- ----- ----- 0.327 RESID 265 (L): ----- 0.174 ----- ----- ----- 0.622 RESID 266 (N): ----- 0.157 ----- ----- ----- -0.506 RESID 267 (D): ----- -0.175 ----- ----- ----- -0.547 RESID 268 (A): ----- -0.154 ----- ----- ----- 0.320 RESID 269 (V): ----- -0.400 ----- ----- ----- -0.269 RESID 270 (T): ----- -0.421 ----- ----- ----- 0.382 RESID 271 (V): ----- 0.623 ----- ----- ----- -0.548 RESID 272 (V): ----- 0.250 ----- ----- ----- 0.164 RESID 273 (L): ----- 0.161 ----- ----- ----- 0.667 RESID 274 (Y): ----- 0.034 ----- ----- ----- 0.121 RESID 275 (K): ----- 0.616 ----- ----- ----- 0.026 RESID 276 (K): ----- 0.005 ----- ----- ----- 0.499 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 56 Average Difference: 0.031 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 53 Average Difference: -0.094 +/- 0.524 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.697 -0.845 RESID 222 (S): H 8.648 8.648 8.232 0.416 RESID 223 (K): HA 4.338 4.338 4.549 -0.211 RESID 223 (K): H 8.498 8.498 8.386 0.112 RESID 224 (K): HA 4.257 4.257 4.614 -0.357 RESID 224 (K): H 8.368 8.368 8.419 -0.051 RESID 225 (K): HA 4.264 4.264 4.474 -0.210 RESID 225 (K): H 8.388 8.388 8.233 0.155 RESID 226 (D): HA 4.561 4.561 4.628 -0.067 RESID 226 (D): H 8.256 8.256 8.826 -0.570 RESID 227 (N): HA 4.677 4.677 4.632 0.045 RESID 227 (N): H 8.363 8.363 8.013 0.350 RESID 228 (L): HA 4.279 4.279 4.161 0.118 RESID 228 (L): H 8.362 8.362 8.304 0.058 RESID 229 (L): HA 4.210 4.210 3.993 0.217 RESID 229 (L): H 8.333 8.333 8.188 0.145 RESID 230 (F): HA 4.389 4.389 4.735 -0.346 RESID 230 (F): H 8.484 8.484 7.749 0.735 RESID 231 (G): H 8.488 8.488 8.512 -0.024 RESID 232 (S): HA 4.396 4.396 4.567 -0.171 RESID 232 (S): H 8.102 8.102 7.714 0.388 RESID 233 (I): HA 3.959 3.959 4.083 -0.124 RESID 233 (I): H 7.993 7.993 7.366 0.627 RESID 234 (I): HA 3.989 3.989 3.923 0.066 RESID 234 (I): H 7.837 7.837 7.676 0.161 RESID 235 (S): HA 4.330 4.330 4.349 -0.019 RESID 235 (S): H 7.789 7.789 8.017 -0.228 RESID 236 (A): HA 4.361 4.361 4.599 -0.238 RESID 236 (A): H 7.729 7.729 8.227 -0.498 RESID 237 (V): HA 4.062 4.062 4.212 -0.150 RESID 237 (V): H 7.475 7.475 7.409 0.066 RESID 238 (D): HA 4.964 4.964 4.966 -0.002 RESID 238 (D): H 8.330 8.330 8.177 0.153 RESID 239 (P): HA 4.069 4.069 4.031 0.038 RESID 240 (V): HA 3.607 3.607 3.632 -0.025 RESID 240 (V): H 7.936 7.936 7.917 0.019 RESID 241 (A): HA 4.193 4.193 4.127 0.066 RESID 241 (A): H 7.404 7.404 8.152 -0.748 RESID 242 (V): HA 3.548 3.548 3.756 -0.208 RESID 242 (V): H 7.592 7.592 7.031 0.561 RESID 243 (L): HA 4.019 4.019 3.897 0.122 RESID 243 (L): H 7.989 7.989 8.485 -0.496 RESID 244 (A): HA 4.123 4.123 4.068 0.055 RESID 244 (A): H 7.716 7.716 8.500 -0.784 RESID 245 (V): HA 3.784 3.784 3.928 -0.144 RESID 245 (V): H 7.502 7.502 7.478 0.024 RESID 246 (F): HA 4.246 4.246 4.030 0.216 RESID 246 (F): H 7.986 7.986 8.029 -0.043 RESID 247 (E): HA 4.095 4.095 3.795 0.300 RESID 247 (E): H 8.063 8.063 8.296 -0.233 RESID 248 (E): HA 4.295 4.295 4.260 0.035 RESID 248 (E): H 7.720 7.720 7.716 0.004 RESID 249 (I): HA 4.037 4.037 3.881 0.156 RESID 249 (I): H 7.374 7.374 7.714 -0.340 RESID 251 (I): HA 3.902 3.902 2.518 1.384 RESID 251 (I): H 8.910 8.910 7.156 1.754 RESID 252 (N): HA 4.367 4.367 4.460 -0.093 RESID 252 (N): H 8.801 8.801 7.193 1.608 RESID 253 (E): HA 4.231 4.231 4.179 0.052 RESID 253 (E): H 7.866 7.866 8.200 -0.334 RESID 254 (L): HA 4.111 4.111 4.385 -0.274 RESID 254 (L): H 7.918 7.918 8.157 -0.239 RESID 255 (L): HA 4.024 4.024 4.373 -0.349 RESID 255 (L): H 8.364 8.364 7.730 0.634 RESID 256 (H): HA 4.432 4.432 4.512 -0.080 RESID 256 (H): H 7.865 7.865 8.004 -0.139 RESID 257 (I): HA 3.836 3.836 3.582 0.254 RESID 257 (I): H 7.955 7.955 8.468 -0.513 RESID 258 (L): HA 4.056 4.056 4.229 -0.173 RESID 258 (L): H 8.099 8.099 7.511 0.588 RESID 259 (V): HA 3.761 3.761 3.680 0.081 RESID 259 (V): H 8.043 8.043 7.885 0.158 RESID 260 (F): HA 4.446 4.446 4.845 -0.399 RESID 260 (F): H 7.988 7.988 8.853 -0.865 RESID 261 (G): H 8.782 8.782 7.565 1.217 RESID 262 (E): HA 3.904 3.904 3.964 -0.060 RESID 262 (E): H 8.481 8.481 8.361 0.120 RESID 263 (S): HA 4.249 4.249 4.118 0.131 RESID 263 (S): H 8.013 8.013 7.953 0.060 RESID 264 (L): HA 4.185 4.185 4.179 0.006 RESID 264 (L): H 7.741 7.741 7.001 0.740 RESID 265 (L): HA 4.063 4.063 4.342 -0.279 RESID 265 (L): H 7.942 7.942 7.883 0.059 RESID 266 (N): HA 4.397 4.397 4.335 0.062 RESID 266 (N): H 8.148 8.148 8.769 -0.621 RESID 267 (D): HA 4.468 4.468 4.517 -0.049 RESID 267 (D): H 8.239 8.239 7.875 0.364 RESID 268 (A): HA 4.116 4.116 4.388 -0.272 RESID 268 (A): H 8.243 8.243 7.725 0.518 RESID 269 (V): HA 3.686 3.686 4.080 -0.394 RESID 269 (V): H 8.249 8.249 7.819 0.430 RESID 270 (T): HA 3.985 3.985 4.223 -0.238 RESID 270 (T): H 7.982 7.982 7.569 0.413 RESID 271 (V): HA 3.885 3.885 3.544 0.341 RESID 271 (V): H 7.720 7.720 7.424 0.296 RESID 272 (V): HA 3.879 3.879 3.827 0.052 RESID 272 (V): H 7.792 7.792 7.878 -0.086 RESID 273 (L): HA 4.215 4.215 4.327 -0.112 RESID 273 (L): H 8.049 8.049 7.070 0.979 RESID 274 (Y): HA 4.601 4.601 4.780 -0.179 RESID 274 (Y): H 7.721 7.721 7.195 0.526 RESID 275 (K): HA 4.248 4.248 3.762 0.486 RESID 275 (K): H 7.832 7.832 7.593 0.239 RESID 276 (K): HA 4.273 4.273 4.290 -0.017 RESID 276 (K): H 8.174 8.174 7.984 0.190 N HA C CA CB H RESID 223 (K): ----- -0.211 ----- ----- ----- 0.112 RESID 224 (K): ----- -0.357 ----- ----- ----- -0.051 RESID 225 (K): ----- -0.210 ----- ----- ----- 0.155 RESID 226 (D): ----- -0.067 ----- ----- ----- -0.570 RESID 227 (N): ----- 0.045 ----- ----- ----- 0.350 RESID 228 (L): ----- 0.118 ----- ----- ----- 0.058 RESID 229 (L): ----- 0.217 ----- ----- ----- 0.145 RESID 230 (F): ----- -0.346 ----- ----- ----- 0.735 RESID 231 (G): ----- ----- ----- ----- ----- -0.024 RESID 232 (S): ----- -0.171 ----- ----- ----- 0.388 RESID 233 (I): ----- -0.124 ----- ----- ----- 0.627 RESID 234 (I): ----- 0.066 ----- ----- ----- 0.161 RESID 235 (S): ----- -0.019 ----- ----- ----- -0.228 RESID 236 (A): ----- -0.238 ----- ----- ----- -0.498 RESID 237 (V): ----- -0.150 ----- ----- ----- 0.066 RESID 238 (D): ----- -0.002 ----- ----- ----- 0.153 RESID 239 (P): ----- 0.038 ----- ----- ----- ----- RESID 240 (V): ----- -0.025 ----- ----- ----- 0.019 RESID 241 (A): ----- 0.066 ----- ----- ----- -0.748 RESID 242 (V): ----- -0.208 ----- ----- ----- 0.561 RESID 243 (L): ----- 0.122 ----- ----- ----- -0.496 RESID 244 (A): ----- 0.055 ----- ----- ----- -0.784 RESID 245 (V): ----- -0.144 ----- ----- ----- 0.024 RESID 246 (F): ----- 0.216 ----- ----- ----- -0.043 RESID 247 (E): ----- 0.300 ----- ----- ----- -0.233 RESID 248 (E): ----- 0.035 ----- ----- ----- 0.004 RESID 249 (I): ----- 0.156 ----- ----- ----- -0.340 RESID 251 (I): ----- 1.384 ----- ----- ----- 1.754 RESID 252 (N): ----- -0.093 ----- ----- ----- 1.608 RESID 253 (E): ----- 0.052 ----- ----- ----- -0.334 RESID 254 (L): ----- -0.274 ----- ----- ----- -0.239 RESID 255 (L): ----- -0.349 ----- ----- ----- 0.634 RESID 256 (H): ----- -0.080 ----- ----- ----- -0.139 RESID 257 (I): ----- 0.254 ----- ----- ----- -0.513 RESID 258 (L): ----- -0.173 ----- ----- ----- 0.588 RESID 259 (V): ----- 0.081 ----- ----- ----- 0.158 RESID 260 (F): ----- -0.399 ----- ----- ----- -0.865 RESID 261 (G): ----- ----- ----- ----- ----- 1.217 RESID 262 (E): ----- -0.060 ----- ----- ----- 0.120 RESID 263 (S): ----- 0.131 ----- ----- ----- 0.060 RESID 264 (L): ----- 0.006 ----- ----- ----- 0.740 RESID 265 (L): ----- -0.279 ----- ----- ----- 0.059 RESID 266 (N): ----- 0.062 ----- ----- ----- -0.621 RESID 267 (D): ----- -0.049 ----- ----- ----- 0.364 RESID 268 (A): ----- -0.272 ----- ----- ----- 0.518 RESID 269 (V): ----- -0.394 ----- ----- ----- 0.430 RESID 270 (T): ----- -0.238 ----- ----- ----- 0.413 RESID 271 (V): ----- 0.341 ----- ----- ----- 0.296 RESID 272 (V): ----- 0.052 ----- ----- ----- -0.086 RESID 273 (L): ----- -0.112 ----- ----- ----- 0.979 RESID 274 (Y): ----- -0.179 ----- ----- ----- 0.526 RESID 275 (K): ----- 0.486 ----- ----- ----- 0.239 RESID 276 (K): ----- -0.017 ----- ----- ----- 0.190 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 56 Average Difference: 0.030 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 53 Average Difference: -0.152 +/- 0.538 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 5.044 -1.192 RESID 222 (S): H 8.648 8.648 8.866 -0.218 RESID 223 (K): HA 4.338 4.338 4.469 -0.131 RESID 223 (K): H 8.498 8.498 8.370 0.128 RESID 224 (K): HA 4.257 4.257 4.290 -0.033 RESID 224 (K): H 8.368 8.368 8.391 -0.023 RESID 225 (K): HA 4.264 4.264 4.026 0.238 RESID 225 (K): H 8.388 8.388 8.362 0.026 RESID 226 (D): HA 4.561 4.561 4.692 -0.131 RESID 226 (D): H 8.256 8.256 8.479 -0.223 RESID 227 (N): HA 4.677 4.677 4.735 -0.058 RESID 227 (N): H 8.363 8.363 8.163 0.200 RESID 228 (L): HA 4.279 4.279 4.350 -0.071 RESID 228 (L): H 8.362 8.362 7.934 0.428 RESID 229 (L): HA 4.210 4.210 4.153 0.057 RESID 229 (L): H 8.333 8.333 9.003 -0.670 RESID 230 (F): HA 4.389 4.389 4.382 0.007 RESID 230 (F): H 8.484 8.484 8.239 0.245 RESID 231 (G): H 8.488 8.488 8.167 0.321 RESID 232 (S): HA 4.396 4.396 4.627 -0.231 RESID 232 (S): H 8.102 8.102 7.597 0.505 RESID 233 (I): HA 3.959 3.959 4.023 -0.064 RESID 233 (I): H 7.993 7.993 8.364 -0.371 RESID 234 (I): HA 3.989 3.989 3.719 0.270 RESID 234 (I): H 7.837 7.837 7.534 0.303 RESID 235 (S): HA 4.330 4.330 4.379 -0.049 RESID 235 (S): H 7.789 7.789 8.226 -0.437 RESID 236 (A): HA 4.361 4.361 4.454 -0.093 RESID 236 (A): H 7.729 7.729 8.161 -0.432 RESID 237 (V): HA 4.062 4.062 3.837 0.225 RESID 237 (V): H 7.475 7.475 7.508 -0.033 RESID 238 (D): HA 4.964 4.964 4.419 0.545 RESID 238 (D): H 8.330 8.330 8.322 0.008 RESID 239 (P): HA 4.069 4.069 4.086 -0.017 RESID 240 (V): HA 3.607 3.607 3.569 0.038 RESID 240 (V): H 7.936 7.936 7.650 0.286 RESID 241 (A): HA 4.193 4.193 4.163 0.030 RESID 241 (A): H 7.404 7.404 8.352 -0.948 RESID 242 (V): HA 3.548 3.548 3.860 -0.312 RESID 242 (V): H 7.592 7.592 7.405 0.187 RESID 243 (L): HA 4.019 4.019 4.002 0.017 RESID 243 (L): H 7.989 7.989 8.437 -0.448 RESID 244 (A): HA 4.123 4.123 4.154 -0.031 RESID 244 (A): H 7.716 7.716 8.301 -0.585 RESID 245 (V): HA 3.784 3.784 4.146 -0.362 RESID 245 (V): H 7.502 7.502 7.382 0.120 RESID 246 (F): HA 4.246 4.246 4.524 -0.278 RESID 246 (F): H 7.986 7.986 7.807 0.179 RESID 247 (E): HA 4.095 4.095 4.403 -0.308 RESID 247 (E): H 8.063 8.063 8.175 -0.112 RESID 248 (E): HA 4.295 4.295 4.447 -0.152 RESID 248 (E): H 7.720 7.720 8.293 -0.573 RESID 249 (I): HA 4.037 4.037 4.421 -0.384 RESID 249 (I): H 7.374 7.374 7.984 -0.610 RESID 251 (I): HA 3.902 3.902 3.420 0.482 RESID 251 (I): H 8.910 8.910 7.968 0.942 RESID 252 (N): HA 4.367 4.367 4.717 -0.350 RESID 252 (N): H 8.801 8.801 8.199 0.602 RESID 253 (E): HA 4.231 4.231 3.663 0.568 RESID 253 (E): H 7.866 7.866 8.752 -0.886 RESID 254 (L): HA 4.111 4.111 4.432 -0.321 RESID 254 (L): H 7.918 7.918 7.551 0.367 RESID 255 (L): HA 4.024 4.024 4.341 -0.317 RESID 255 (L): H 8.364 8.364 8.081 0.283 RESID 256 (H): HA 4.432 4.432 4.366 0.066 RESID 256 (H): H 7.865 7.865 7.769 0.096 RESID 257 (I): HA 3.836 3.836 3.671 0.165 RESID 257 (I): H 7.955 7.955 7.196 0.759 RESID 258 (L): HA 4.056 4.056 4.281 -0.225 RESID 258 (L): H 8.099 8.099 7.414 0.685 RESID 259 (V): HA 3.761 3.761 3.982 -0.221 RESID 259 (V): H 8.043 8.043 8.171 -0.128 RESID 260 (F): HA 4.446 4.446 4.774 -0.328 RESID 260 (F): H 7.988 7.988 8.962 -0.974 RESID 261 (G): H 8.782 8.782 7.926 0.856 RESID 262 (E): HA 3.904 3.904 4.328 -0.424 RESID 262 (E): H 8.481 8.481 7.801 0.680 RESID 263 (S): HA 4.249 4.249 4.144 0.105 RESID 263 (S): H 8.013 8.013 7.954 0.059 RESID 264 (L): HA 4.185 4.185 4.517 -0.332 RESID 264 (L): H 7.741 7.741 7.203 0.538 RESID 265 (L): HA 4.063 4.063 4.288 -0.225 RESID 265 (L): H 7.942 7.942 7.955 -0.013 RESID 266 (N): HA 4.397 4.397 4.378 0.019 RESID 266 (N): H 8.148 8.148 8.734 -0.586 RESID 267 (D): HA 4.468 4.468 4.563 -0.095 RESID 267 (D): H 8.239 8.239 7.823 0.416 RESID 268 (A): HA 4.116 4.116 4.336 -0.220 RESID 268 (A): H 8.243 8.243 7.331 0.912 RESID 269 (V): HA 3.686 3.686 4.119 -0.433 RESID 269 (V): H 8.249 8.249 7.713 0.536 RESID 270 (T): HA 3.985 3.985 4.211 -0.226 RESID 270 (T): H 7.982 7.982 7.460 0.522 RESID 271 (V): HA 3.885 3.885 3.517 0.368 RESID 271 (V): H 7.720 7.720 7.269 0.451 RESID 272 (V): HA 3.879 3.879 3.713 0.166 RESID 272 (V): H 7.792 7.792 7.577 0.215 RESID 273 (L): HA 4.215 4.215 4.038 0.177 RESID 273 (L): H 8.049 8.049 7.125 0.924 RESID 274 (Y): HA 4.601 4.601 4.590 0.011 RESID 274 (Y): H 7.721 7.721 6.633 1.088 RESID 275 (K): HA 4.248 4.248 3.967 0.281 RESID 275 (K): H 7.832 7.832 7.983 -0.151 RESID 276 (K): HA 4.273 4.273 4.290 -0.017 RESID 276 (K): H 8.174 8.174 8.422 -0.248 N HA C CA CB H RESID 223 (K): ----- -0.131 ----- ----- ----- 0.128 RESID 224 (K): ----- -0.033 ----- ----- ----- -0.023 RESID 225 (K): ----- 0.238 ----- ----- ----- 0.026 RESID 226 (D): ----- -0.131 ----- ----- ----- -0.223 RESID 227 (N): ----- -0.058 ----- ----- ----- 0.200 RESID 228 (L): ----- -0.071 ----- ----- ----- 0.428 RESID 229 (L): ----- 0.057 ----- ----- ----- -0.670 RESID 230 (F): ----- 0.007 ----- ----- ----- 0.245 RESID 231 (G): ----- ----- ----- ----- ----- 0.321 RESID 232 (S): ----- -0.231 ----- ----- ----- 0.505 RESID 233 (I): ----- -0.064 ----- ----- ----- -0.371 RESID 234 (I): ----- 0.270 ----- ----- ----- 0.303 RESID 235 (S): ----- -0.049 ----- ----- ----- -0.437 RESID 236 (A): ----- -0.093 ----- ----- ----- -0.432 RESID 237 (V): ----- 0.225 ----- ----- ----- -0.033 RESID 238 (D): ----- 0.545 ----- ----- ----- 0.008 RESID 239 (P): ----- -0.017 ----- ----- ----- ----- RESID 240 (V): ----- 0.038 ----- ----- ----- 0.286 RESID 241 (A): ----- 0.030 ----- ----- ----- -0.948 RESID 242 (V): ----- -0.312 ----- ----- ----- 0.187 RESID 243 (L): ----- 0.017 ----- ----- ----- -0.448 RESID 244 (A): ----- -0.031 ----- ----- ----- -0.585 RESID 245 (V): ----- -0.362 ----- ----- ----- 0.120 RESID 246 (F): ----- -0.278 ----- ----- ----- 0.179 RESID 247 (E): ----- -0.308 ----- ----- ----- -0.112 RESID 248 (E): ----- -0.152 ----- ----- ----- -0.573 RESID 249 (I): ----- -0.384 ----- ----- ----- -0.610 RESID 251 (I): ----- 0.482 ----- ----- ----- 0.942 RESID 252 (N): ----- -0.350 ----- ----- ----- 0.602 RESID 253 (E): ----- 0.568 ----- ----- ----- -0.886 RESID 254 (L): ----- -0.321 ----- ----- ----- 0.367 RESID 255 (L): ----- -0.317 ----- ----- ----- 0.283 RESID 256 (H): ----- 0.066 ----- ----- ----- 0.096 RESID 257 (I): ----- 0.165 ----- ----- ----- 0.759 RESID 258 (L): ----- -0.225 ----- ----- ----- 0.685 RESID 259 (V): ----- -0.221 ----- ----- ----- -0.128 RESID 260 (F): ----- -0.328 ----- ----- ----- -0.974 RESID 261 (G): ----- ----- ----- ----- ----- 0.856 RESID 262 (E): ----- -0.424 ----- ----- ----- 0.680 RESID 263 (S): ----- 0.105 ----- ----- ----- 0.059 RESID 264 (L): ----- -0.332 ----- ----- ----- 0.538 RESID 265 (L): ----- -0.225 ----- ----- ----- -0.013 RESID 266 (N): ----- 0.019 ----- ----- ----- -0.586 RESID 267 (D): ----- -0.095 ----- ----- ----- 0.416 RESID 268 (A): ----- -0.220 ----- ----- ----- 0.912 RESID 269 (V): ----- -0.433 ----- ----- ----- 0.536 RESID 270 (T): ----- -0.226 ----- ----- ----- 0.522 RESID 271 (V): ----- 0.368 ----- ----- ----- 0.451 RESID 272 (V): ----- 0.166 ----- ----- ----- 0.215 RESID 273 (L): ----- 0.177 ----- ----- ----- 0.924 RESID 274 (Y): ----- 0.011 ----- ----- ----- 1.088 RESID 275 (K): ----- 0.281 ----- ----- ----- -0.151 RESID 276 (K): ----- -0.017 ----- ----- ----- -0.248 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 56 Average Difference: 0.063 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 53 Average Difference: -0.098 +/- 0.513 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.308 -0.456 RESID 222 (S): H 8.648 8.648 8.422 0.226 RESID 223 (K): HA 4.338 4.338 4.239 0.099 RESID 223 (K): H 8.498 8.498 7.773 0.725 RESID 224 (K): HA 4.257 4.257 4.133 0.124 RESID 224 (K): H 8.368 8.368 8.193 0.175 RESID 225 (K): HA 4.264 4.264 4.586 -0.322 RESID 225 (K): H 8.388 8.388 7.875 0.513 RESID 226 (D): HA 4.561 4.561 4.826 -0.265 RESID 226 (D): H 8.256 8.256 8.734 -0.478 RESID 227 (N): HA 4.677 4.677 4.663 0.014 RESID 227 (N): H 8.363 8.363 8.261 0.102 RESID 228 (L): HA 4.279 4.279 4.362 -0.083 RESID 228 (L): H 8.362 8.362 8.436 -0.074 RESID 229 (L): HA 4.210 4.210 4.142 0.068 RESID 229 (L): H 8.333 8.333 8.617 -0.284 RESID 230 (F): HA 4.389 4.389 4.393 -0.004 RESID 230 (F): H 8.484 8.484 8.035 0.449 RESID 231 (G): H 8.488 8.488 8.259 0.229 RESID 232 (S): HA 4.396 4.396 4.613 -0.217 RESID 232 (S): H 8.102 8.102 7.634 0.468 RESID 233 (I): HA 3.959 3.959 4.043 -0.084 RESID 233 (I): H 7.993 7.993 8.417 -0.424 RESID 234 (I): HA 3.989 3.989 3.767 0.222 RESID 234 (I): H 7.837 7.837 7.583 0.254 RESID 235 (S): HA 4.330 4.330 4.431 -0.101 RESID 235 (S): H 7.789 7.789 8.177 -0.388 RESID 236 (A): HA 4.361 4.361 4.448 -0.087 RESID 236 (A): H 7.729 7.729 8.111 -0.382 RESID 237 (V): HA 4.062 4.062 3.761 0.301 RESID 237 (V): H 7.475 7.475 7.733 -0.258 RESID 238 (D): HA 4.964 4.964 4.383 0.581 RESID 238 (D): H 8.330 8.330 7.755 0.575 RESID 239 (P): HA 4.069 4.069 4.277 -0.208 RESID 240 (V): HA 3.607 3.607 3.810 -0.203 RESID 240 (V): H 7.936 7.936 7.618 0.318 RESID 241 (A): HA 4.193 4.193 4.233 -0.040 RESID 241 (A): H 7.404 7.404 7.858 -0.454 RESID 242 (V): HA 3.548 3.548 3.886 -0.338 RESID 242 (V): H 7.592 7.592 7.493 0.099 RESID 243 (L): HA 4.019 4.019 3.757 0.262 RESID 243 (L): H 7.989 7.989 7.414 0.575 RESID 244 (A): HA 4.123 4.123 4.092 0.031 RESID 244 (A): H 7.716 7.716 7.612 0.104 RESID 245 (V): HA 3.784 3.784 4.095 -0.311 RESID 245 (V): H 7.502 7.502 7.473 0.029 RESID 246 (F): HA 4.246 4.246 4.225 0.021 RESID 246 (F): H 7.986 7.986 8.430 -0.444 RESID 247 (E): HA 4.095 4.095 4.229 -0.134 RESID 247 (E): H 8.063 8.063 8.097 -0.034 RESID 248 (E): HA 4.295 4.295 4.537 -0.242 RESID 248 (E): H 7.720 7.720 8.415 -0.695 RESID 249 (I): HA 4.037 4.037 4.325 -0.288 RESID 249 (I): H 7.374 7.374 7.299 0.075 RESID 251 (I): HA 3.902 3.902 3.407 0.495 RESID 251 (I): H 8.910 8.910 7.147 1.763 RESID 252 (N): HA 4.367 4.367 4.609 -0.242 RESID 252 (N): H 8.801 8.801 6.809 1.992 RESID 253 (E): HA 4.231 4.231 4.395 -0.164 RESID 253 (E): H 7.866 7.866 8.616 -0.750 RESID 254 (L): HA 4.111 4.111 4.443 -0.332 RESID 254 (L): H 7.918 7.918 7.665 0.253 RESID 255 (L): HA 4.024 4.024 4.522 -0.498 RESID 255 (L): H 8.364 8.364 7.813 0.551 RESID 256 (H): HA 4.432 4.432 4.633 -0.201 RESID 256 (H): H 7.865 7.865 8.455 -0.590 RESID 257 (I): HA 3.836 3.836 3.902 -0.066 RESID 257 (I): H 7.955 7.955 8.482 -0.527 RESID 258 (L): HA 4.056 4.056 4.248 -0.192 RESID 258 (L): H 8.099 8.099 7.669 0.430 RESID 259 (V): HA 3.761 3.761 3.997 -0.236 RESID 259 (V): H 8.043 8.043 7.417 0.626 RESID 260 (F): HA 4.446 4.446 4.945 -0.499 RESID 260 (F): H 7.988 7.988 8.922 -0.934 RESID 261 (G): H 8.782 8.782 7.677 1.105 RESID 262 (E): HA 3.904 3.904 4.311 -0.407 RESID 262 (E): H 8.481 8.481 7.732 0.749 RESID 263 (S): HA 4.249 4.249 4.085 0.164 RESID 263 (S): H 8.013 8.013 7.708 0.305 RESID 264 (L): HA 4.185 4.185 3.911 0.274 RESID 264 (L): H 7.741 7.741 7.171 0.570 RESID 265 (L): HA 4.063 4.063 3.765 0.298 RESID 265 (L): H 7.942 7.942 8.208 -0.266 RESID 266 (N): HA 4.397 4.397 4.284 0.113 RESID 266 (N): H 8.148 8.148 8.148 -0.000 RESID 267 (D): HA 4.468 4.468 4.688 -0.220 RESID 267 (D): H 8.239 8.239 7.926 0.313 RESID 268 (A): HA 4.116 4.116 4.204 -0.088 RESID 268 (A): H 8.243 8.243 8.118 0.125 RESID 269 (V): HA 3.686 3.686 4.013 -0.327 RESID 269 (V): H 8.249 8.249 8.379 -0.130 RESID 270 (T): HA 3.985 3.985 4.288 -0.303 RESID 270 (T): H 7.982 7.982 7.369 0.613 RESID 271 (V): HA 3.885 3.885 3.400 0.485 RESID 271 (V): H 7.720 7.720 8.148 -0.428 RESID 272 (V): HA 3.879 3.879 3.753 0.126 RESID 272 (V): H 7.792 7.792 7.580 0.212 RESID 273 (L): HA 4.215 4.215 3.980 0.235 RESID 273 (L): H 8.049 8.049 7.263 0.786 RESID 274 (Y): HA 4.601 4.601 4.625 -0.024 RESID 274 (Y): H 7.721 7.721 6.953 0.768 RESID 275 (K): HA 4.248 4.248 3.839 0.409 RESID 275 (K): H 7.832 7.832 7.714 0.118 RESID 276 (K): HA 4.273 4.273 4.276 -0.003 RESID 276 (K): H 8.174 8.174 7.800 0.374 N HA C CA CB H RESID 223 (K): ----- 0.099 ----- ----- ----- 0.725 RESID 224 (K): ----- 0.124 ----- ----- ----- 0.175 RESID 225 (K): ----- -0.322 ----- ----- ----- 0.513 RESID 226 (D): ----- -0.265 ----- ----- ----- -0.478 RESID 227 (N): ----- 0.014 ----- ----- ----- 0.102 RESID 228 (L): ----- -0.083 ----- ----- ----- -0.074 RESID 229 (L): ----- 0.068 ----- ----- ----- -0.284 RESID 230 (F): ----- -0.004 ----- ----- ----- 0.449 RESID 231 (G): ----- ----- ----- ----- ----- 0.229 RESID 232 (S): ----- -0.217 ----- ----- ----- 0.468 RESID 233 (I): ----- -0.084 ----- ----- ----- -0.424 RESID 234 (I): ----- 0.222 ----- ----- ----- 0.254 RESID 235 (S): ----- -0.101 ----- ----- ----- -0.388 RESID 236 (A): ----- -0.087 ----- ----- ----- -0.382 RESID 237 (V): ----- 0.301 ----- ----- ----- -0.258 RESID 238 (D): ----- 0.581 ----- ----- ----- 0.575 RESID 239 (P): ----- -0.208 ----- ----- ----- ----- RESID 240 (V): ----- -0.203 ----- ----- ----- 0.318 RESID 241 (A): ----- -0.040 ----- ----- ----- -0.454 RESID 242 (V): ----- -0.338 ----- ----- ----- 0.099 RESID 243 (L): ----- 0.262 ----- ----- ----- 0.575 RESID 244 (A): ----- 0.031 ----- ----- ----- 0.104 RESID 245 (V): ----- -0.311 ----- ----- ----- 0.029 RESID 246 (F): ----- 0.021 ----- ----- ----- -0.444 RESID 247 (E): ----- -0.134 ----- ----- ----- -0.034 RESID 248 (E): ----- -0.242 ----- ----- ----- -0.695 RESID 249 (I): ----- -0.288 ----- ----- ----- 0.075 RESID 251 (I): ----- 0.495 ----- ----- ----- 1.763 RESID 252 (N): ----- -0.242 ----- ----- ----- 1.992 RESID 253 (E): ----- -0.164 ----- ----- ----- -0.750 RESID 254 (L): ----- -0.332 ----- ----- ----- 0.253 RESID 255 (L): ----- -0.498 ----- ----- ----- 0.551 RESID 256 (H): ----- -0.201 ----- ----- ----- -0.590 RESID 257 (I): ----- -0.066 ----- ----- ----- -0.527 RESID 258 (L): ----- -0.192 ----- ----- ----- 0.430 RESID 259 (V): ----- -0.236 ----- ----- ----- 0.626 RESID 260 (F): ----- -0.499 ----- ----- ----- -0.934 RESID 261 (G): ----- ----- ----- ----- ----- 1.105 RESID 262 (E): ----- -0.407 ----- ----- ----- 0.749 RESID 263 (S): ----- 0.164 ----- ----- ----- 0.305 RESID 264 (L): ----- 0.274 ----- ----- ----- 0.570 RESID 265 (L): ----- 0.298 ----- ----- ----- -0.266 RESID 266 (N): ----- 0.113 ----- ----- ----- -0.000 RESID 267 (D): ----- -0.220 ----- ----- ----- 0.313 RESID 268 (A): ----- -0.088 ----- ----- ----- 0.125 RESID 269 (V): ----- -0.327 ----- ----- ----- -0.130 RESID 270 (T): ----- -0.303 ----- ----- ----- 0.613 RESID 271 (V): ----- 0.485 ----- ----- ----- -0.428 RESID 272 (V): ----- 0.126 ----- ----- ----- 0.212 RESID 273 (L): ----- 0.235 ----- ----- ----- 0.786 RESID 274 (Y): ----- -0.024 ----- ----- ----- 0.768 RESID 275 (K): ----- 0.409 ----- ----- ----- 0.118 RESID 276 (K): ----- -0.003 ----- ----- ----- 0.374 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 56 Average Difference: 0.051 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 53 Average Difference: -0.170 +/- 0.569 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.258 -0.406 RESID 222 (S): H 8.648 8.648 8.287 0.361 RESID 223 (K): HA 4.338 4.338 4.418 -0.080 RESID 223 (K): H 8.498 8.498 8.035 0.463 RESID 224 (K): HA 4.257 4.257 3.982 0.275 RESID 224 (K): H 8.368 8.368 8.220 0.148 RESID 225 (K): HA 4.264 4.264 4.123 0.141 RESID 225 (K): H 8.388 8.388 8.372 0.016 RESID 226 (D): HA 4.561 4.561 4.748 -0.187 RESID 226 (D): H 8.256 8.256 8.568 -0.312 RESID 227 (N): HA 4.677 4.677 4.836 -0.159 RESID 227 (N): H 8.363 8.363 8.028 0.335 RESID 228 (L): HA 4.279 4.279 4.241 0.038 RESID 228 (L): H 8.362 8.362 8.187 0.175 RESID 229 (L): HA 4.210 4.210 3.827 0.383 RESID 229 (L): H 8.333 8.333 7.792 0.541 RESID 230 (F): HA 4.389 4.389 4.562 -0.173 RESID 230 (F): H 8.484 8.484 7.952 0.532 RESID 231 (G): H 8.488 8.488 7.589 0.899 RESID 232 (S): HA 4.396 4.396 4.570 -0.174 RESID 232 (S): H 8.102 8.102 7.987 0.115 RESID 233 (I): HA 3.959 3.959 3.959 -0.000 RESID 233 (I): H 7.993 7.993 7.373 0.620 RESID 234 (I): HA 3.989 3.989 3.762 0.227 RESID 234 (I): H 7.837 7.837 7.679 0.158 RESID 235 (S): HA 4.330 4.330 4.283 0.047 RESID 235 (S): H 7.789 7.789 8.413 -0.624 RESID 236 (A): HA 4.361 4.361 4.665 -0.304 RESID 236 (A): H 7.729 7.729 8.107 -0.378 RESID 237 (V): HA 4.062 4.062 4.157 -0.095 RESID 237 (V): H 7.475 7.475 7.520 -0.045 RESID 238 (D): HA 4.964 4.964 4.602 0.362 RESID 238 (D): H 8.330 8.330 7.568 0.762 RESID 239 (P): HA 4.069 4.069 4.288 -0.219 RESID 240 (V): HA 3.607 3.607 3.804 -0.197 RESID 240 (V): H 7.936 7.936 7.594 0.342 RESID 241 (A): HA 4.193 4.193 4.232 -0.039 RESID 241 (A): H 7.404 7.404 8.932 -1.528 RESID 242 (V): HA 3.548 3.548 4.022 -0.474 RESID 242 (V): H 7.592 7.592 7.904 -0.312 RESID 243 (L): HA 4.019 4.019 4.032 -0.013 RESID 243 (L): H 7.989 7.989 8.765 -0.776 RESID 244 (A): HA 4.123 4.123 4.084 0.039 RESID 244 (A): H 7.716 7.716 7.779 -0.063 RESID 245 (V): HA 3.784 3.784 4.045 -0.261 RESID 245 (V): H 7.502 7.502 7.608 -0.106 RESID 246 (F): HA 4.246 4.246 4.323 -0.077 RESID 246 (F): H 7.986 7.986 8.234 -0.248 RESID 247 (E): HA 4.095 4.095 4.337 -0.242 RESID 247 (E): H 8.063 8.063 7.927 0.136 RESID 248 (E): HA 4.295 4.295 4.383 -0.088 RESID 248 (E): H 7.720 7.720 7.664 0.056 RESID 249 (I): HA 4.037 4.037 3.946 0.091 RESID 249 (I): H 7.374 7.374 7.396 -0.022 RESID 251 (I): HA 3.902 3.902 3.700 0.202 RESID 251 (I): H 8.910 8.910 8.609 0.301 RESID 252 (N): HA 4.367 4.367 4.386 -0.019 RESID 252 (N): H 8.801 8.801 8.656 0.145 RESID 253 (E): HA 4.231 4.231 2.820 1.411 RESID 253 (E): H 7.866 7.866 8.592 -0.726 RESID 254 (L): HA 4.111 4.111 4.155 -0.044 RESID 254 (L): H 7.918 7.918 7.779 0.139 RESID 255 (L): HA 4.024 4.024 4.369 -0.345 RESID 255 (L): H 8.364 8.364 8.065 0.299 RESID 256 (H): HA 4.432 4.432 4.102 0.330 RESID 256 (H): H 7.865 7.865 7.689 0.176 RESID 257 (I): HA 3.836 3.836 3.821 0.015 RESID 257 (I): H 7.955 7.955 7.974 -0.019 RESID 258 (L): HA 4.056 4.056 4.271 -0.215 RESID 258 (L): H 8.099 8.099 7.973 0.126 RESID 259 (V): HA 3.761 3.761 3.515 0.246 RESID 259 (V): H 8.043 8.043 8.827 -0.784 RESID 260 (F): HA 4.446 4.446 3.978 0.468 RESID 260 (F): H 7.988 7.988 8.613 -0.625 RESID 261 (G): H 8.782 8.782 7.150 1.632 RESID 262 (E): HA 3.904 3.904 3.864 0.040 RESID 262 (E): H 8.481 8.481 7.849 0.632 RESID 263 (S): HA 4.249 4.249 4.103 0.146 RESID 263 (S): H 8.013 8.013 8.288 -0.275 RESID 264 (L): HA 4.185 4.185 4.345 -0.160 RESID 264 (L): H 7.741 7.741 6.992 0.749 RESID 265 (L): HA 4.063 4.063 4.268 -0.205 RESID 265 (L): H 7.942 7.942 7.676 0.266 RESID 266 (N): HA 4.397 4.397 4.408 -0.011 RESID 266 (N): H 8.148 8.148 8.742 -0.594 RESID 267 (D): HA 4.468 4.468 4.607 -0.140 RESID 267 (D): H 8.239 8.239 7.872 0.367 RESID 268 (A): HA 4.116 4.116 4.411 -0.295 RESID 268 (A): H 8.243 8.243 7.106 1.137 RESID 269 (V): HA 3.686 3.686 4.126 -0.440 RESID 269 (V): H 8.249 8.249 7.909 0.340 RESID 270 (T): HA 3.985 3.985 4.076 -0.091 RESID 270 (T): H 7.982 7.982 7.505 0.477 RESID 271 (V): HA 3.885 3.885 3.273 0.612 RESID 271 (V): H 7.720 7.720 7.694 0.026 RESID 272 (V): HA 3.879 3.879 3.643 0.236 RESID 272 (V): H 7.792 7.792 7.804 -0.012 RESID 273 (L): HA 4.215 4.215 4.036 0.179 RESID 273 (L): H 8.049 8.049 7.283 0.766 RESID 274 (Y): HA 4.601 4.601 4.595 0.006 RESID 274 (Y): H 7.721 7.721 7.150 0.571 RESID 275 (K): HA 4.248 4.248 4.406 -0.158 RESID 275 (K): H 7.832 7.832 7.678 0.154 RESID 276 (K): HA 4.273 4.273 4.030 0.243 RESID 276 (K): H 8.174 8.174 7.596 0.578 N HA C CA CB H RESID 223 (K): ----- -0.080 ----- ----- ----- 0.463 RESID 224 (K): ----- 0.275 ----- ----- ----- 0.148 RESID 225 (K): ----- 0.141 ----- ----- ----- 0.016 RESID 226 (D): ----- -0.187 ----- ----- ----- -0.312 RESID 227 (N): ----- -0.159 ----- ----- ----- 0.335 RESID 228 (L): ----- 0.038 ----- ----- ----- 0.175 RESID 229 (L): ----- 0.383 ----- ----- ----- 0.541 RESID 230 (F): ----- -0.173 ----- ----- ----- 0.532 RESID 231 (G): ----- ----- ----- ----- ----- 0.899 RESID 232 (S): ----- -0.174 ----- ----- ----- 0.115 RESID 233 (I): ----- -0.000 ----- ----- ----- 0.620 RESID 234 (I): ----- 0.227 ----- ----- ----- 0.158 RESID 235 (S): ----- 0.047 ----- ----- ----- -0.624 RESID 236 (A): ----- -0.304 ----- ----- ----- -0.378 RESID 237 (V): ----- -0.095 ----- ----- ----- -0.045 RESID 238 (D): ----- 0.362 ----- ----- ----- 0.762 RESID 239 (P): ----- -0.219 ----- ----- ----- ----- RESID 240 (V): ----- -0.197 ----- ----- ----- 0.342 RESID 241 (A): ----- -0.039 ----- ----- ----- -1.528 RESID 242 (V): ----- -0.474 ----- ----- ----- -0.312 RESID 243 (L): ----- -0.013 ----- ----- ----- -0.776 RESID 244 (A): ----- 0.039 ----- ----- ----- -0.063 RESID 245 (V): ----- -0.261 ----- ----- ----- -0.106 RESID 246 (F): ----- -0.077 ----- ----- ----- -0.248 RESID 247 (E): ----- -0.242 ----- ----- ----- 0.136 RESID 248 (E): ----- -0.088 ----- ----- ----- 0.056 RESID 249 (I): ----- 0.091 ----- ----- ----- -0.022 RESID 251 (I): ----- 0.202 ----- ----- ----- 0.301 RESID 252 (N): ----- -0.019 ----- ----- ----- 0.145 RESID 253 (E): ----- 1.411 ----- ----- ----- -0.726 RESID 254 (L): ----- -0.044 ----- ----- ----- 0.139 RESID 255 (L): ----- -0.345 ----- ----- ----- 0.299 RESID 256 (H): ----- 0.330 ----- ----- ----- 0.176 RESID 257 (I): ----- 0.015 ----- ----- ----- -0.019 RESID 258 (L): ----- -0.215 ----- ----- ----- 0.126 RESID 259 (V): ----- 0.246 ----- ----- ----- -0.784 RESID 260 (F): ----- 0.468 ----- ----- ----- -0.625 RESID 261 (G): ----- ----- ----- ----- ----- 1.632 RESID 262 (E): ----- 0.040 ----- ----- ----- 0.632 RESID 263 (S): ----- 0.146 ----- ----- ----- -0.275 RESID 264 (L): ----- -0.160 ----- ----- ----- 0.749 RESID 265 (L): ----- -0.205 ----- ----- ----- 0.266 RESID 266 (N): ----- -0.011 ----- ----- ----- -0.594 RESID 267 (D): ----- -0.140 ----- ----- ----- 0.367 RESID 268 (A): ----- -0.295 ----- ----- ----- 1.137 RESID 269 (V): ----- -0.440 ----- ----- ----- 0.340 RESID 270 (T): ----- -0.091 ----- ----- ----- 0.477 RESID 271 (V): ----- 0.612 ----- ----- ----- 0.026 RESID 272 (V): ----- 0.236 ----- ----- ----- -0.012 RESID 273 (L): ----- 0.179 ----- ----- ----- 0.766 RESID 274 (Y): ----- 0.006 ----- ----- ----- 0.571 RESID 275 (K): ----- -0.158 ----- ----- ----- 0.154 RESID 276 (K): ----- 0.243 ----- ----- ----- 0.578 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 56 Average Difference: -0.036 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 53 Average Difference: -0.134 +/- 0.533 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.630 -0.778 RESID 222 (S): H 8.648 8.648 8.143 0.505 RESID 223 (K): HA 4.338 4.338 4.087 0.251 RESID 223 (K): H 8.498 8.498 8.499 -0.001 RESID 224 (K): HA 4.257 4.257 4.345 -0.088 RESID 224 (K): H 8.368 8.368 7.919 0.449 RESID 225 (K): HA 4.264 4.264 4.092 0.172 RESID 225 (K): H 8.388 8.388 8.333 0.055 RESID 226 (D): HA 4.561 4.561 4.709 -0.148 RESID 226 (D): H 8.256 8.256 8.405 -0.149 RESID 227 (N): HA 4.677 4.677 4.574 0.103 RESID 227 (N): H 8.363 8.363 7.982 0.381 RESID 228 (L): HA 4.279 4.279 3.659 0.620 RESID 228 (L): H 8.362 8.362 7.927 0.435 RESID 229 (L): HA 4.210 4.210 3.703 0.507 RESID 229 (L): H 8.333 8.333 7.709 0.624 RESID 230 (F): HA 4.389 4.389 4.409 -0.020 RESID 230 (F): H 8.484 8.484 7.138 1.346 RESID 231 (G): H 8.488 8.488 7.938 0.550 RESID 232 (S): HA 4.396 4.396 4.592 -0.196 RESID 232 (S): H 8.102 8.102 8.088 0.014 RESID 233 (I): HA 3.959 3.959 4.074 -0.115 RESID 233 (I): H 7.993 7.993 8.727 -0.734 RESID 234 (I): HA 3.989 3.989 3.810 0.179 RESID 234 (I): H 7.837 7.837 8.086 -0.249 RESID 235 (S): HA 4.330 4.330 4.385 -0.055 RESID 235 (S): H 7.789 7.789 8.387 -0.598 RESID 236 (A): HA 4.361 4.361 4.461 -0.100 RESID 236 (A): H 7.729 7.729 8.200 -0.471 RESID 237 (V): HA 4.062 4.062 4.082 -0.020 RESID 237 (V): H 7.475 7.475 7.422 0.053 RESID 238 (D): HA 4.964 4.964 4.767 0.197 RESID 238 (D): H 8.330 8.330 8.143 0.187 RESID 239 (P): HA 4.069 4.069 4.499 -0.430 RESID 240 (V): HA 3.607 3.607 3.969 -0.362 RESID 240 (V): H 7.936 7.936 8.305 -0.369 RESID 241 (A): HA 4.193 4.193 4.146 0.047 RESID 241 (A): H 7.404 7.404 8.272 -0.868 RESID 242 (V): HA 3.548 3.548 4.064 -0.516 RESID 242 (V): H 7.592 7.592 7.481 0.111 RESID 243 (L): HA 4.019 4.019 3.973 0.046 RESID 243 (L): H 7.989 7.989 7.507 0.482 RESID 244 (A): HA 4.123 4.123 4.206 -0.083 RESID 244 (A): H 7.716 7.716 7.692 0.024 RESID 245 (V): HA 3.784 3.784 3.997 -0.213 RESID 245 (V): H 7.502 7.502 7.434 0.068 RESID 246 (F): HA 4.246 4.246 4.216 0.030 RESID 246 (F): H 7.986 7.986 7.726 0.260 RESID 247 (E): HA 4.095 4.095 4.375 -0.280 RESID 247 (E): H 8.063 8.063 8.283 -0.220 RESID 248 (E): HA 4.295 4.295 4.424 -0.129 RESID 248 (E): H 7.720 7.720 8.421 -0.701 RESID 249 (I): HA 4.037 4.037 4.640 -0.603 RESID 249 (I): H 7.374 7.374 7.352 0.022 RESID 251 (I): HA 3.902 3.902 3.550 0.352 RESID 251 (I): H 8.910 8.910 8.382 0.528 RESID 252 (N): HA 4.367 4.367 4.621 -0.254 RESID 252 (N): H 8.801 8.801 8.456 0.345 RESID 253 (E): HA 4.231 4.231 3.887 0.344 RESID 253 (E): H 7.866 7.866 8.614 -0.748 RESID 254 (L): HA 4.111 4.111 4.399 -0.288 RESID 254 (L): H 7.918 7.918 7.578 0.340 RESID 255 (L): HA 4.024 4.024 4.543 -0.519 RESID 255 (L): H 8.364 8.364 7.458 0.906 RESID 256 (H): HA 4.432 4.432 4.368 0.064 RESID 256 (H): H 7.865 7.865 7.918 -0.053 RESID 257 (I): HA 3.836 3.836 3.943 -0.107 RESID 257 (I): H 7.955 7.955 7.540 0.415 RESID 258 (L): HA 4.056 4.056 4.287 -0.231 RESID 258 (L): H 8.099 8.099 7.985 0.114 RESID 259 (V): HA 3.761 3.761 3.616 0.145 RESID 259 (V): H 8.043 8.043 7.747 0.296 RESID 260 (F): HA 4.446 4.446 4.486 -0.040 RESID 260 (F): H 7.988 7.988 7.617 0.371 RESID 261 (G): H 8.782 8.782 7.866 0.916 RESID 262 (E): HA 3.904 3.904 4.339 -0.435 RESID 262 (E): H 8.481 8.481 7.523 0.958 RESID 263 (S): HA 4.249 4.249 4.204 0.045 RESID 263 (S): H 8.013 8.013 8.112 -0.099 RESID 264 (L): HA 4.185 4.185 4.546 -0.361 RESID 264 (L): H 7.741 7.741 7.326 0.415 RESID 265 (L): HA 4.063 4.063 4.382 -0.319 RESID 265 (L): H 7.942 7.942 7.912 0.030 RESID 266 (N): HA 4.397 4.397 4.412 -0.015 RESID 266 (N): H 8.148 8.148 8.666 -0.518 RESID 267 (D): HA 4.468 4.468 4.686 -0.218 RESID 267 (D): H 8.239 8.239 7.837 0.402 RESID 268 (A): HA 4.116 4.116 4.437 -0.321 RESID 268 (A): H 8.243 8.243 7.724 0.519 RESID 269 (V): HA 3.686 3.686 4.136 -0.450 RESID 269 (V): H 8.249 8.249 7.853 0.396 RESID 270 (T): HA 3.985 3.985 4.325 -0.340 RESID 270 (T): H 7.982 7.982 7.493 0.489 RESID 271 (V): HA 3.885 3.885 3.534 0.351 RESID 271 (V): H 7.720 7.720 7.613 0.107 RESID 272 (V): HA 3.879 3.879 3.684 0.195 RESID 272 (V): H 7.792 7.792 7.604 0.188 RESID 273 (L): HA 4.215 4.215 4.020 0.195 RESID 273 (L): H 8.049 8.049 7.353 0.696 RESID 274 (Y): HA 4.601 4.601 4.534 0.067 RESID 274 (Y): H 7.721 7.721 7.657 0.064 RESID 275 (K): HA 4.248 4.248 3.743 0.505 RESID 275 (K): H 7.832 7.832 7.648 0.184 RESID 276 (K): HA 4.273 4.273 4.281 -0.008 RESID 276 (K): H 8.174 8.174 7.721 0.453 N HA C CA CB H RESID 223 (K): ----- 0.251 ----- ----- ----- -0.001 RESID 224 (K): ----- -0.088 ----- ----- ----- 0.449 RESID 225 (K): ----- 0.172 ----- ----- ----- 0.055 RESID 226 (D): ----- -0.148 ----- ----- ----- -0.149 RESID 227 (N): ----- 0.103 ----- ----- ----- 0.381 RESID 228 (L): ----- 0.620 ----- ----- ----- 0.435 RESID 229 (L): ----- 0.507 ----- ----- ----- 0.624 RESID 230 (F): ----- -0.020 ----- ----- ----- 1.346 RESID 231 (G): ----- ----- ----- ----- ----- 0.550 RESID 232 (S): ----- -0.196 ----- ----- ----- 0.014 RESID 233 (I): ----- -0.115 ----- ----- ----- -0.734 RESID 234 (I): ----- 0.179 ----- ----- ----- -0.249 RESID 235 (S): ----- -0.055 ----- ----- ----- -0.598 RESID 236 (A): ----- -0.100 ----- ----- ----- -0.471 RESID 237 (V): ----- -0.020 ----- ----- ----- 0.053 RESID 238 (D): ----- 0.197 ----- ----- ----- 0.187 RESID 239 (P): ----- -0.430 ----- ----- ----- ----- RESID 240 (V): ----- -0.362 ----- ----- ----- -0.369 RESID 241 (A): ----- 0.047 ----- ----- ----- -0.868 RESID 242 (V): ----- -0.516 ----- ----- ----- 0.111 RESID 243 (L): ----- 0.046 ----- ----- ----- 0.482 RESID 244 (A): ----- -0.083 ----- ----- ----- 0.024 RESID 245 (V): ----- -0.213 ----- ----- ----- 0.068 RESID 246 (F): ----- 0.030 ----- ----- ----- 0.260 RESID 247 (E): ----- -0.280 ----- ----- ----- -0.220 RESID 248 (E): ----- -0.129 ----- ----- ----- -0.701 RESID 249 (I): ----- -0.603 ----- ----- ----- 0.022 RESID 251 (I): ----- 0.352 ----- ----- ----- 0.528 RESID 252 (N): ----- -0.254 ----- ----- ----- 0.345 RESID 253 (E): ----- 0.344 ----- ----- ----- -0.748 RESID 254 (L): ----- -0.288 ----- ----- ----- 0.340 RESID 255 (L): ----- -0.519 ----- ----- ----- 0.906 RESID 256 (H): ----- 0.064 ----- ----- ----- -0.053 RESID 257 (I): ----- -0.107 ----- ----- ----- 0.415 RESID 258 (L): ----- -0.231 ----- ----- ----- 0.114 RESID 259 (V): ----- 0.145 ----- ----- ----- 0.296 RESID 260 (F): ----- -0.040 ----- ----- ----- 0.371 RESID 261 (G): ----- ----- ----- ----- ----- 0.916 RESID 262 (E): ----- -0.435 ----- ----- ----- 0.958 RESID 263 (S): ----- 0.045 ----- ----- ----- -0.099 RESID 264 (L): ----- -0.361 ----- ----- ----- 0.415 RESID 265 (L): ----- -0.319 ----- ----- ----- 0.030 RESID 266 (N): ----- -0.015 ----- ----- ----- -0.518 RESID 267 (D): ----- -0.218 ----- ----- ----- 0.402 RESID 268 (A): ----- -0.321 ----- ----- ----- 0.519 RESID 269 (V): ----- -0.450 ----- ----- ----- 0.396 RESID 270 (T): ----- -0.340 ----- ----- ----- 0.489 RESID 271 (V): ----- 0.351 ----- ----- ----- 0.107 RESID 272 (V): ----- 0.195 ----- ----- ----- 0.188 RESID 273 (L): ----- 0.195 ----- ----- ----- 0.696 RESID 274 (Y): ----- 0.067 ----- ----- ----- 0.064 RESID 275 (K): ----- 0.505 ----- ----- ----- 0.184 RESID 276 (K): ----- -0.008 ----- ----- ----- 0.453 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 56 Average Difference: 0.046 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 53 Average Difference: -0.168 +/- 0.458 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.333 -0.481 RESID 222 (S): H 8.648 8.648 8.341 0.307 RESID 223 (K): HA 4.338 4.338 4.309 0.029 RESID 223 (K): H 8.498 8.498 8.152 0.346 RESID 224 (K): HA 4.257 4.257 4.186 0.071 RESID 224 (K): H 8.368 8.368 8.260 0.108 RESID 225 (K): HA 4.264 4.264 4.267 -0.003 RESID 225 (K): H 8.388 8.388 7.980 0.408 RESID 226 (D): HA 4.561 4.561 4.678 -0.117 RESID 226 (D): H 8.256 8.256 8.370 -0.114 RESID 227 (N): HA 4.677 4.677 4.788 -0.111 RESID 227 (N): H 8.363 8.363 8.152 0.211 RESID 228 (L): HA 4.279 4.279 4.477 -0.198 RESID 228 (L): H 8.362 8.362 8.113 0.249 RESID 229 (L): HA 4.210 4.210 3.751 0.459 RESID 229 (L): H 8.333 8.333 7.973 0.360 RESID 230 (F): HA 4.389 4.389 4.246 0.143 RESID 230 (F): H 8.484 8.484 8.321 0.163 RESID 231 (G): H 8.488 8.488 8.275 0.213 RESID 232 (S): HA 4.396 4.396 4.644 -0.248 RESID 232 (S): H 8.102 8.102 8.094 0.008 RESID 233 (I): HA 3.959 3.959 4.058 -0.099 RESID 233 (I): H 7.993 7.993 8.636 -0.643 RESID 234 (I): HA 3.989 3.989 3.997 -0.008 RESID 234 (I): H 7.837 7.837 7.716 0.121 RESID 235 (S): HA 4.330 4.330 4.370 -0.040 RESID 235 (S): H 7.789 7.789 8.411 -0.622 RESID 236 (A): HA 4.361 4.361 4.581 -0.220 RESID 236 (A): H 7.729 7.729 8.318 -0.589 RESID 237 (V): HA 4.062 4.062 4.308 -0.246 RESID 237 (V): H 7.475 7.475 7.260 0.215 RESID 238 (D): HA 4.964 4.964 5.211 -0.247 RESID 238 (D): H 8.330 8.330 8.390 -0.060 RESID 239 (P): HA 4.069 4.069 4.243 -0.174 RESID 240 (V): HA 3.607 3.607 3.725 -0.118 RESID 240 (V): H 7.936 7.936 7.854 0.082 RESID 241 (A): HA 4.193 4.193 4.231 -0.038 RESID 241 (A): H 7.404 7.404 8.115 -0.711 RESID 242 (V): HA 3.548 3.548 3.923 -0.375 RESID 242 (V): H 7.592 7.592 7.419 0.173 RESID 243 (L): HA 4.019 4.019 3.702 0.317 RESID 243 (L): H 7.989 7.989 8.319 -0.330 RESID 244 (A): HA 4.123 4.123 4.097 0.026 RESID 244 (A): H 7.716 7.716 7.750 -0.034 RESID 245 (V): HA 3.784 3.784 3.923 -0.139 RESID 245 (V): H 7.502 7.502 7.121 0.381 RESID 246 (F): HA 4.246 4.246 4.075 0.171 RESID 246 (F): H 7.986 7.986 7.975 0.011 RESID 247 (E): HA 4.095 4.095 4.140 -0.045 RESID 247 (E): H 8.063 8.063 7.910 0.153 RESID 248 (E): HA 4.295 4.295 4.519 -0.224 RESID 248 (E): H 7.720 7.720 8.426 -0.706 RESID 249 (I): HA 4.037 4.037 4.422 -0.385 RESID 249 (I): H 7.374 7.374 7.801 -0.427 RESID 251 (I): HA 3.902 3.902 3.945 -0.043 RESID 251 (I): H 8.910 8.910 8.393 0.517 RESID 252 (N): HA 4.367 4.367 4.838 -0.471 RESID 252 (N): H 8.801 8.801 7.882 0.919 RESID 253 (E): HA 4.231 4.231 3.484 0.747 RESID 253 (E): H 7.866 7.866 8.934 -1.068 RESID 254 (L): HA 4.111 4.111 4.471 -0.360 RESID 254 (L): H 7.918 7.918 7.360 0.558 RESID 255 (L): HA 4.024 4.024 4.536 -0.512 RESID 255 (L): H 8.364 8.364 7.589 0.775 RESID 256 (H): HA 4.432 4.432 4.498 -0.066 RESID 256 (H): H 7.865 7.865 8.245 -0.380 RESID 257 (I): HA 3.836 3.836 3.674 0.162 RESID 257 (I): H 7.955 7.955 6.945 1.010 RESID 258 (L): HA 4.056 4.056 4.158 -0.102 RESID 258 (L): H 8.099 8.099 7.629 0.470 RESID 259 (V): HA 3.761 3.761 3.683 0.078 RESID 259 (V): H 8.043 8.043 7.313 0.730 RESID 260 (F): HA 4.446 4.446 4.314 0.132 RESID 260 (F): H 7.988 7.988 9.055 -1.067 RESID 261 (G): H 8.782 8.782 7.716 1.066 RESID 262 (E): HA 3.904 3.904 4.428 -0.524 RESID 262 (E): H 8.481 8.481 7.493 0.988 RESID 263 (S): HA 4.249 4.249 4.115 0.134 RESID 263 (S): H 8.013 8.013 8.361 -0.348 RESID 264 (L): HA 4.185 4.185 3.946 0.239 RESID 264 (L): H 7.741 7.741 7.251 0.490 RESID 265 (L): HA 4.063 4.063 3.802 0.261 RESID 265 (L): H 7.942 7.942 8.119 -0.177 RESID 266 (N): HA 4.397 4.397 4.309 0.088 RESID 266 (N): H 8.148 8.148 8.363 -0.215 RESID 267 (D): HA 4.468 4.468 4.623 -0.155 RESID 267 (D): H 8.239 8.239 8.052 0.187 RESID 268 (A): HA 4.116 4.116 4.359 -0.243 RESID 268 (A): H 8.243 8.243 7.737 0.506 RESID 269 (V): HA 3.686 3.686 4.040 -0.354 RESID 269 (V): H 8.249 8.249 8.660 -0.411 RESID 270 (T): HA 3.985 3.985 4.375 -0.390 RESID 270 (T): H 7.982 7.982 7.698 0.284 RESID 271 (V): HA 3.885 3.885 3.613 0.272 RESID 271 (V): H 7.720 7.720 7.411 0.309 RESID 272 (V): HA 3.879 3.879 3.746 0.133 RESID 272 (V): H 7.792 7.792 8.027 -0.235 RESID 273 (L): HA 4.215 4.215 4.165 0.050 RESID 273 (L): H 8.049 8.049 7.455 0.594 RESID 274 (Y): HA 4.601 4.601 4.793 -0.192 RESID 274 (Y): H 7.721 7.721 7.534 0.188 RESID 275 (K): HA 4.248 4.248 3.571 0.677 RESID 275 (K): H 7.832 7.832 7.766 0.066 RESID 276 (K): HA 4.273 4.273 4.257 0.016 RESID 276 (K): H 8.174 8.174 7.429 0.745 N HA C CA CB H RESID 223 (K): ----- 0.029 ----- ----- ----- 0.346 RESID 224 (K): ----- 0.071 ----- ----- ----- 0.108 RESID 225 (K): ----- -0.003 ----- ----- ----- 0.408 RESID 226 (D): ----- -0.117 ----- ----- ----- -0.114 RESID 227 (N): ----- -0.111 ----- ----- ----- 0.211 RESID 228 (L): ----- -0.198 ----- ----- ----- 0.249 RESID 229 (L): ----- 0.459 ----- ----- ----- 0.360 RESID 230 (F): ----- 0.143 ----- ----- ----- 0.163 RESID 231 (G): ----- ----- ----- ----- ----- 0.213 RESID 232 (S): ----- -0.248 ----- ----- ----- 0.008 RESID 233 (I): ----- -0.099 ----- ----- ----- -0.643 RESID 234 (I): ----- -0.008 ----- ----- ----- 0.121 RESID 235 (S): ----- -0.040 ----- ----- ----- -0.622 RESID 236 (A): ----- -0.220 ----- ----- ----- -0.589 RESID 237 (V): ----- -0.246 ----- ----- ----- 0.215 RESID 238 (D): ----- -0.247 ----- ----- ----- -0.060 RESID 239 (P): ----- -0.174 ----- ----- ----- ----- RESID 240 (V): ----- -0.118 ----- ----- ----- 0.082 RESID 241 (A): ----- -0.038 ----- ----- ----- -0.711 RESID 242 (V): ----- -0.375 ----- ----- ----- 0.173 RESID 243 (L): ----- 0.317 ----- ----- ----- -0.330 RESID 244 (A): ----- 0.026 ----- ----- ----- -0.034 RESID 245 (V): ----- -0.139 ----- ----- ----- 0.381 RESID 246 (F): ----- 0.171 ----- ----- ----- 0.011 RESID 247 (E): ----- -0.045 ----- ----- ----- 0.153 RESID 248 (E): ----- -0.224 ----- ----- ----- -0.706 RESID 249 (I): ----- -0.385 ----- ----- ----- -0.427 RESID 251 (I): ----- -0.043 ----- ----- ----- 0.517 RESID 252 (N): ----- -0.471 ----- ----- ----- 0.919 RESID 253 (E): ----- 0.747 ----- ----- ----- -1.068 RESID 254 (L): ----- -0.360 ----- ----- ----- 0.558 RESID 255 (L): ----- -0.512 ----- ----- ----- 0.775 RESID 256 (H): ----- -0.066 ----- ----- ----- -0.380 RESID 257 (I): ----- 0.162 ----- ----- ----- 1.010 RESID 258 (L): ----- -0.102 ----- ----- ----- 0.470 RESID 259 (V): ----- 0.078 ----- ----- ----- 0.730 RESID 260 (F): ----- 0.132 ----- ----- ----- -1.067 RESID 261 (G): ----- ----- ----- ----- ----- 1.066 RESID 262 (E): ----- -0.524 ----- ----- ----- 0.988 RESID 263 (S): ----- 0.134 ----- ----- ----- -0.348 RESID 264 (L): ----- 0.239 ----- ----- ----- 0.490 RESID 265 (L): ----- 0.261 ----- ----- ----- -0.177 RESID 266 (N): ----- 0.088 ----- ----- ----- -0.215 RESID 267 (D): ----- -0.155 ----- ----- ----- 0.187 RESID 268 (A): ----- -0.243 ----- ----- ----- 0.506 RESID 269 (V): ----- -0.354 ----- ----- ----- -0.411 RESID 270 (T): ----- -0.390 ----- ----- ----- 0.284 RESID 271 (V): ----- 0.272 ----- ----- ----- 0.309 RESID 272 (V): ----- 0.133 ----- ----- ----- -0.235 RESID 273 (L): ----- 0.050 ----- ----- ----- 0.594 RESID 274 (Y): ----- -0.192 ----- ----- ----- 0.188 RESID 275 (K): ----- 0.677 ----- ----- ----- 0.066 RESID 276 (K): ----- 0.016 ----- ----- ----- 0.745 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 56 Average Difference: 0.053 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 53 Average Difference: -0.109 +/- 0.504 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.654 -0.802 RESID 222 (S): H 8.648 8.648 8.662 -0.014 RESID 223 (K): HA 4.338 4.338 4.101 0.237 RESID 223 (K): H 8.498 8.498 8.216 0.282 RESID 224 (K): HA 4.257 4.257 4.448 -0.191 RESID 224 (K): H 8.368 8.368 8.194 0.174 RESID 225 (K): HA 4.264 4.264 4.680 -0.416 RESID 225 (K): H 8.388 8.388 8.417 -0.029 RESID 226 (D): HA 4.561 4.561 4.741 -0.180 RESID 226 (D): H 8.256 8.256 8.779 -0.523 RESID 227 (N): HA 4.677 4.677 4.678 -0.001 RESID 227 (N): H 8.363 8.363 7.968 0.395 RESID 228 (L): HA 4.279 4.279 4.520 -0.241 RESID 228 (L): H 8.362 8.362 7.898 0.464 RESID 229 (L): HA 4.210 4.210 4.038 0.172 RESID 229 (L): H 8.333 8.333 8.062 0.271 RESID 230 (F): HA 4.389 4.389 4.598 -0.209 RESID 230 (F): H 8.484 8.484 7.569 0.915 RESID 231 (G): H 8.488 8.488 8.399 0.089 RESID 232 (S): HA 4.396 4.396 4.698 -0.302 RESID 232 (S): H 8.102 8.102 7.740 0.362 RESID 233 (I): HA 3.959 3.959 4.085 -0.126 RESID 233 (I): H 7.993 7.993 7.624 0.369 RESID 234 (I): HA 3.989 3.989 3.855 0.134 RESID 234 (I): H 7.837 7.837 7.561 0.276 RESID 235 (S): HA 4.330 4.330 4.342 -0.012 RESID 235 (S): H 7.789 7.789 8.353 -0.564 RESID 236 (A): HA 4.361 4.361 4.557 -0.196 RESID 236 (A): H 7.729 7.729 7.810 -0.081 RESID 237 (V): HA 4.062 4.062 3.882 0.180 RESID 237 (V): H 7.475 7.475 7.206 0.269 RESID 238 (D): HA 4.964 4.964 4.418 0.546 RESID 238 (D): H 8.330 8.330 7.618 0.712 RESID 239 (P): HA 4.069 4.069 4.077 -0.008 RESID 240 (V): HA 3.607 3.607 3.707 -0.100 RESID 240 (V): H 7.936 7.936 7.946 -0.010 RESID 241 (A): HA 4.193 4.193 4.176 0.017 RESID 241 (A): H 7.404 7.404 8.252 -0.848 RESID 242 (V): HA 3.548 3.548 3.970 -0.422 RESID 242 (V): H 7.592 7.592 7.670 -0.078 RESID 243 (L): HA 4.019 4.019 3.992 0.027 RESID 243 (L): H 7.989 7.989 8.448 -0.459 RESID 244 (A): HA 4.123 4.123 4.072 0.051 RESID 244 (A): H 7.716 7.716 7.992 -0.276 RESID 245 (V): HA 3.784 3.784 4.042 -0.258 RESID 245 (V): H 7.502 7.502 7.474 0.028 RESID 246 (F): HA 4.246 4.246 4.479 -0.233 RESID 246 (F): H 7.986 7.986 7.795 0.191 RESID 247 (E): HA 4.095 4.095 4.309 -0.214 RESID 247 (E): H 8.063 8.063 7.905 0.158 RESID 248 (E): HA 4.295 4.295 4.469 -0.174 RESID 248 (E): H 7.720 7.720 8.586 -0.866 RESID 249 (I): HA 4.037 4.037 4.581 -0.544 RESID 249 (I): H 7.374 7.374 7.705 -0.331 RESID 251 (I): HA 3.902 3.902 3.982 -0.080 RESID 251 (I): H 8.910 8.910 7.094 1.816 RESID 252 (N): HA 4.367 4.367 4.657 -0.290 RESID 252 (N): H 8.801 8.801 8.508 0.293 RESID 253 (E): HA 4.231 4.231 4.275 -0.044 RESID 253 (E): H 7.866 7.866 8.272 -0.406 RESID 254 (L): HA 4.111 4.111 4.620 -0.509 RESID 254 (L): H 7.918 7.918 7.770 0.148 RESID 255 (L): HA 4.024 4.024 4.459 -0.435 RESID 255 (L): H 8.364 8.364 7.503 0.861 RESID 256 (H): HA 4.432 4.432 4.426 0.006 RESID 256 (H): H 7.865 7.865 7.018 0.847 RESID 257 (I): HA 3.836 3.836 4.022 -0.186 RESID 257 (I): H 7.955 7.955 8.439 -0.484 RESID 258 (L): HA 4.056 4.056 4.428 -0.372 RESID 258 (L): H 8.099 8.099 7.320 0.779 RESID 259 (V): HA 3.761 3.761 4.182 -0.421 RESID 259 (V): H 8.043 8.043 8.125 -0.082 RESID 260 (F): HA 4.446 4.446 4.159 0.287 RESID 260 (F): H 7.988 7.988 8.731 -0.743 RESID 261 (G): H 8.782 8.782 7.344 1.438 RESID 262 (E): HA 3.904 3.904 3.884 0.020 RESID 262 (E): H 8.481 8.481 7.383 1.098 RESID 263 (S): HA 4.249 4.249 4.141 0.108 RESID 263 (S): H 8.013 8.013 8.603 -0.590 RESID 264 (L): HA 4.185 4.185 4.426 -0.241 RESID 264 (L): H 7.741 7.741 7.035 0.706 RESID 265 (L): HA 4.063 4.063 4.255 -0.192 RESID 265 (L): H 7.942 7.942 7.778 0.164 RESID 266 (N): HA 4.397 4.397 4.425 -0.028 RESID 266 (N): H 8.148 8.148 8.783 -0.635 RESID 267 (D): HA 4.468 4.468 4.572 -0.104 RESID 267 (D): H 8.239 8.239 7.690 0.549 RESID 268 (A): HA 4.116 4.116 4.413 -0.297 RESID 268 (A): H 8.243 8.243 7.830 0.413 RESID 269 (V): HA 3.686 3.686 4.166 -0.480 RESID 269 (V): H 8.249 8.249 7.968 0.281 RESID 270 (T): HA 3.985 3.985 4.248 -0.263 RESID 270 (T): H 7.982 7.982 7.849 0.133 RESID 271 (V): HA 3.885 3.885 3.558 0.327 RESID 271 (V): H 7.720 7.720 7.875 -0.155 RESID 272 (V): HA 3.879 3.879 3.858 0.021 RESID 272 (V): H 7.792 7.792 7.967 -0.175 RESID 273 (L): HA 4.215 4.215 4.297 -0.082 RESID 273 (L): H 8.049 8.049 7.195 0.854 RESID 274 (Y): HA 4.601 4.601 4.873 -0.272 RESID 274 (Y): H 7.721 7.721 7.293 0.428 RESID 275 (K): HA 4.248 4.248 3.759 0.489 RESID 275 (K): H 7.832 7.832 7.338 0.494 RESID 276 (K): HA 4.273 4.273 4.368 -0.095 RESID 276 (K): H 8.174 8.174 8.003 0.171 N HA C CA CB H RESID 223 (K): ----- 0.237 ----- ----- ----- 0.282 RESID 224 (K): ----- -0.191 ----- ----- ----- 0.174 RESID 225 (K): ----- -0.416 ----- ----- ----- -0.029 RESID 226 (D): ----- -0.180 ----- ----- ----- -0.523 RESID 227 (N): ----- -0.001 ----- ----- ----- 0.395 RESID 228 (L): ----- -0.241 ----- ----- ----- 0.464 RESID 229 (L): ----- 0.172 ----- ----- ----- 0.271 RESID 230 (F): ----- -0.209 ----- ----- ----- 0.915 RESID 231 (G): ----- ----- ----- ----- ----- 0.089 RESID 232 (S): ----- -0.302 ----- ----- ----- 0.362 RESID 233 (I): ----- -0.126 ----- ----- ----- 0.369 RESID 234 (I): ----- 0.134 ----- ----- ----- 0.276 RESID 235 (S): ----- -0.012 ----- ----- ----- -0.564 RESID 236 (A): ----- -0.196 ----- ----- ----- -0.081 RESID 237 (V): ----- 0.180 ----- ----- ----- 0.269 RESID 238 (D): ----- 0.546 ----- ----- ----- 0.712 RESID 239 (P): ----- -0.008 ----- ----- ----- ----- RESID 240 (V): ----- -0.100 ----- ----- ----- -0.010 RESID 241 (A): ----- 0.017 ----- ----- ----- -0.848 RESID 242 (V): ----- -0.422 ----- ----- ----- -0.078 RESID 243 (L): ----- 0.027 ----- ----- ----- -0.459 RESID 244 (A): ----- 0.051 ----- ----- ----- -0.276 RESID 245 (V): ----- -0.258 ----- ----- ----- 0.028 RESID 246 (F): ----- -0.233 ----- ----- ----- 0.191 RESID 247 (E): ----- -0.214 ----- ----- ----- 0.158 RESID 248 (E): ----- -0.174 ----- ----- ----- -0.866 RESID 249 (I): ----- -0.544 ----- ----- ----- -0.331 RESID 251 (I): ----- -0.080 ----- ----- ----- 1.816 RESID 252 (N): ----- -0.290 ----- ----- ----- 0.293 RESID 253 (E): ----- -0.044 ----- ----- ----- -0.406 RESID 254 (L): ----- -0.509 ----- ----- ----- 0.148 RESID 255 (L): ----- -0.435 ----- ----- ----- 0.861 RESID 256 (H): ----- 0.006 ----- ----- ----- 0.847 RESID 257 (I): ----- -0.186 ----- ----- ----- -0.484 RESID 258 (L): ----- -0.372 ----- ----- ----- 0.779 RESID 259 (V): ----- -0.421 ----- ----- ----- -0.082 RESID 260 (F): ----- 0.287 ----- ----- ----- -0.743 RESID 261 (G): ----- ----- ----- ----- ----- 1.438 RESID 262 (E): ----- 0.020 ----- ----- ----- 1.098 RESID 263 (S): ----- 0.108 ----- ----- ----- -0.590 RESID 264 (L): ----- -0.241 ----- ----- ----- 0.706 RESID 265 (L): ----- -0.192 ----- ----- ----- 0.164 RESID 266 (N): ----- -0.028 ----- ----- ----- -0.635 RESID 267 (D): ----- -0.104 ----- ----- ----- 0.549 RESID 268 (A): ----- -0.297 ----- ----- ----- 0.413 RESID 269 (V): ----- -0.480 ----- ----- ----- 0.281 RESID 270 (T): ----- -0.263 ----- ----- ----- 0.133 RESID 271 (V): ----- 0.327 ----- ----- ----- -0.155 RESID 272 (V): ----- 0.021 ----- ----- ----- -0.175 RESID 273 (L): ----- -0.082 ----- ----- ----- 0.854 RESID 274 (Y): ----- -0.272 ----- ----- ----- 0.428 RESID 275 (K): ----- 0.489 ----- ----- ----- 0.494 RESID 276 (K): ----- -0.095 ----- ----- ----- 0.171 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 56 Average Difference: 0.082 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 53 Average Difference: -0.171 +/- 0.556 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.035 -0.183 RESID 222 (S): H 8.648 8.648 8.223 0.425 RESID 223 (K): HA 4.338 4.338 3.861 0.477 RESID 223 (K): H 8.498 8.498 8.326 0.172 RESID 224 (K): HA 4.257 4.257 4.060 0.197 RESID 224 (K): H 8.368 8.368 7.599 0.769 RESID 225 (K): HA 4.264 4.264 4.514 -0.250 RESID 225 (K): H 8.388 8.388 8.622 -0.234 RESID 226 (D): HA 4.561 4.561 4.775 -0.214 RESID 226 (D): H 8.256 8.256 8.552 -0.296 RESID 227 (N): HA 4.677 4.677 4.804 -0.127 RESID 227 (N): H 8.363 8.363 7.977 0.386 RESID 228 (L): HA 4.279 4.279 4.248 0.031 RESID 228 (L): H 8.362 8.362 8.251 0.111 RESID 229 (L): HA 4.210 4.210 4.213 -0.003 RESID 229 (L): H 8.333 8.333 8.585 -0.252 RESID 230 (F): HA 4.389 4.389 4.592 -0.203 RESID 230 (F): H 8.484 8.484 8.055 0.429 RESID 231 (G): H 8.488 8.488 8.380 0.108 RESID 232 (S): HA 4.396 4.396 4.651 -0.255 RESID 232 (S): H 8.102 8.102 7.749 0.353 RESID 233 (I): HA 3.959 3.959 4.048 -0.089 RESID 233 (I): H 7.993 7.993 7.503 0.490 RESID 234 (I): HA 3.989 3.989 3.648 0.341 RESID 234 (I): H 7.837 7.837 7.427 0.410 RESID 235 (S): HA 4.330 4.330 4.376 -0.046 RESID 235 (S): H 7.789 7.789 8.125 -0.336 RESID 236 (A): HA 4.361 4.361 4.464 -0.103 RESID 236 (A): H 7.729 7.729 8.281 -0.552 RESID 237 (V): HA 4.062 4.062 4.196 -0.134 RESID 237 (V): H 7.475 7.475 7.293 0.182 RESID 238 (D): HA 4.964 4.964 4.844 0.120 RESID 238 (D): H 8.330 8.330 8.453 -0.123 RESID 239 (P): HA 4.069 4.069 4.670 -0.601 RESID 240 (V): HA 3.607 3.607 3.998 -0.391 RESID 240 (V): H 7.936 7.936 8.288 -0.352 RESID 241 (A): HA 4.193 4.193 4.250 -0.057 RESID 241 (A): H 7.404 7.404 8.322 -0.918 RESID 242 (V): HA 3.548 3.548 3.978 -0.430 RESID 242 (V): H 7.592 7.592 7.689 -0.097 RESID 243 (L): HA 4.019 4.019 4.316 -0.297 RESID 243 (L): H 7.989 7.989 7.488 0.501 RESID 244 (A): HA 4.123 4.123 4.039 0.084 RESID 244 (A): H 7.716 7.716 7.619 0.097 RESID 245 (V): HA 3.784 3.784 3.848 -0.064 RESID 245 (V): H 7.502 7.502 7.297 0.205 RESID 246 (F): HA 4.246 4.246 4.103 0.143 RESID 246 (F): H 7.986 7.986 7.315 0.671 RESID 247 (E): HA 4.095 4.095 4.361 -0.266 RESID 247 (E): H 8.063 8.063 7.877 0.186 RESID 248 (E): HA 4.295 4.295 4.498 -0.203 RESID 248 (E): H 7.720 7.720 8.124 -0.404 RESID 249 (I): HA 4.037 4.037 4.222 -0.185 RESID 249 (I): H 7.374 7.374 8.316 -0.942 RESID 251 (I): HA 3.902 3.902 3.967 -0.065 RESID 251 (I): H 8.910 8.910 7.956 0.954 RESID 252 (N): HA 4.367 4.367 4.845 -0.478 RESID 252 (N): H 8.801 8.801 8.042 0.759 RESID 253 (E): HA 4.231 4.231 3.923 0.308 RESID 253 (E): H 7.866 7.866 8.782 -0.916 RESID 254 (L): HA 4.111 4.111 4.532 -0.421 RESID 254 (L): H 7.918 7.918 8.087 -0.169 RESID 255 (L): HA 4.024 4.024 4.350 -0.326 RESID 255 (L): H 8.364 8.364 7.582 0.782 RESID 256 (H): HA 4.432 4.432 3.922 0.510 RESID 256 (H): H 7.865 7.865 8.182 -0.317 RESID 257 (I): HA 3.836 3.836 3.214 0.622 RESID 257 (I): H 7.955 7.955 7.803 0.152 RESID 258 (L): HA 4.056 4.056 4.307 -0.251 RESID 258 (L): H 8.099 8.099 8.035 0.064 RESID 259 (V): HA 3.761 3.761 3.576 0.185 RESID 259 (V): H 8.043 8.043 7.858 0.185 RESID 260 (F): HA 4.446 4.446 3.997 0.449 RESID 260 (F): H 7.988 7.988 8.842 -0.854 RESID 261 (G): H 8.782 8.782 7.928 0.854 RESID 262 (E): HA 3.904 3.904 4.008 -0.104 RESID 262 (E): H 8.481 8.481 7.555 0.926 RESID 263 (S): HA 4.249 4.249 4.219 0.030 RESID 263 (S): H 8.013 8.013 8.121 -0.108 RESID 264 (L): HA 4.185 4.185 4.047 0.138 RESID 264 (L): H 7.741 7.741 7.471 0.270 RESID 265 (L): HA 4.063 4.063 4.097 -0.034 RESID 265 (L): H 7.942 7.942 7.323 0.619 RESID 266 (N): HA 4.397 4.397 4.326 0.071 RESID 266 (N): H 8.148 8.148 8.597 -0.449 RESID 267 (D): HA 4.468 4.468 4.684 -0.216 RESID 267 (D): H 8.239 8.239 8.735 -0.496 RESID 268 (A): HA 4.116 4.116 4.412 -0.296 RESID 268 (A): H 8.243 8.243 8.079 0.164 RESID 269 (V): HA 3.686 3.686 4.223 -0.537 RESID 269 (V): H 8.249 8.249 8.565 -0.316 RESID 270 (T): HA 3.985 3.985 4.360 -0.375 RESID 270 (T): H 7.982 7.982 7.660 0.322 RESID 271 (V): HA 3.885 3.885 3.607 0.278 RESID 271 (V): H 7.720 7.720 7.561 0.159 RESID 272 (V): HA 3.879 3.879 3.777 0.102 RESID 272 (V): H 7.792 7.792 8.034 -0.242 RESID 273 (L): HA 4.215 4.215 4.250 -0.035 RESID 273 (L): H 8.049 8.049 7.398 0.651 RESID 274 (Y): HA 4.601 4.601 4.676 -0.075 RESID 274 (Y): H 7.721 7.721 7.466 0.255 RESID 275 (K): HA 4.248 4.248 3.596 0.652 RESID 275 (K): H 7.832 7.832 7.812 0.020 RESID 276 (K): HA 4.273 4.273 4.298 -0.025 RESID 276 (K): H 8.174 8.174 7.336 0.838 N HA C CA CB H RESID 223 (K): ----- 0.477 ----- ----- ----- 0.172 RESID 224 (K): ----- 0.197 ----- ----- ----- 0.769 RESID 225 (K): ----- -0.250 ----- ----- ----- -0.234 RESID 226 (D): ----- -0.214 ----- ----- ----- -0.296 RESID 227 (N): ----- -0.127 ----- ----- ----- 0.386 RESID 228 (L): ----- 0.031 ----- ----- ----- 0.111 RESID 229 (L): ----- -0.003 ----- ----- ----- -0.252 RESID 230 (F): ----- -0.203 ----- ----- ----- 0.429 RESID 231 (G): ----- ----- ----- ----- ----- 0.108 RESID 232 (S): ----- -0.255 ----- ----- ----- 0.353 RESID 233 (I): ----- -0.089 ----- ----- ----- 0.490 RESID 234 (I): ----- 0.341 ----- ----- ----- 0.410 RESID 235 (S): ----- -0.046 ----- ----- ----- -0.336 RESID 236 (A): ----- -0.103 ----- ----- ----- -0.552 RESID 237 (V): ----- -0.134 ----- ----- ----- 0.182 RESID 238 (D): ----- 0.120 ----- ----- ----- -0.123 RESID 239 (P): ----- -0.601 ----- ----- ----- ----- RESID 240 (V): ----- -0.391 ----- ----- ----- -0.352 RESID 241 (A): ----- -0.057 ----- ----- ----- -0.918 RESID 242 (V): ----- -0.430 ----- ----- ----- -0.097 RESID 243 (L): ----- -0.297 ----- ----- ----- 0.501 RESID 244 (A): ----- 0.084 ----- ----- ----- 0.097 RESID 245 (V): ----- -0.064 ----- ----- ----- 0.205 RESID 246 (F): ----- 0.143 ----- ----- ----- 0.671 RESID 247 (E): ----- -0.266 ----- ----- ----- 0.186 RESID 248 (E): ----- -0.203 ----- ----- ----- -0.404 RESID 249 (I): ----- -0.185 ----- ----- ----- -0.942 RESID 251 (I): ----- -0.065 ----- ----- ----- 0.954 RESID 252 (N): ----- -0.478 ----- ----- ----- 0.759 RESID 253 (E): ----- 0.308 ----- ----- ----- -0.916 RESID 254 (L): ----- -0.421 ----- ----- ----- -0.169 RESID 255 (L): ----- -0.326 ----- ----- ----- 0.782 RESID 256 (H): ----- 0.510 ----- ----- ----- -0.317 RESID 257 (I): ----- 0.622 ----- ----- ----- 0.152 RESID 258 (L): ----- -0.251 ----- ----- ----- 0.064 RESID 259 (V): ----- 0.185 ----- ----- ----- 0.185 RESID 260 (F): ----- 0.449 ----- ----- ----- -0.854 RESID 261 (G): ----- ----- ----- ----- ----- 0.854 RESID 262 (E): ----- -0.104 ----- ----- ----- 0.926 RESID 263 (S): ----- 0.030 ----- ----- ----- -0.108 RESID 264 (L): ----- 0.138 ----- ----- ----- 0.270 RESID 265 (L): ----- -0.034 ----- ----- ----- 0.619 RESID 266 (N): ----- 0.071 ----- ----- ----- -0.449 RESID 267 (D): ----- -0.216 ----- ----- ----- -0.496 RESID 268 (A): ----- -0.296 ----- ----- ----- 0.164 RESID 269 (V): ----- -0.537 ----- ----- ----- -0.316 RESID 270 (T): ----- -0.375 ----- ----- ----- 0.322 RESID 271 (V): ----- 0.278 ----- ----- ----- 0.159 RESID 272 (V): ----- 0.102 ----- ----- ----- -0.242 RESID 273 (L): ----- -0.035 ----- ----- ----- 0.651 RESID 274 (Y): ----- -0.075 ----- ----- ----- 0.255 RESID 275 (K): ----- 0.652 ----- ----- ----- 0.020 RESID 276 (K): ----- -0.025 ----- ----- ----- 0.838 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 56 Average Difference: 0.024 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 53 Average Difference: -0.096 +/- 0.491 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.529 -0.677 RESID 222 (S): H 8.648 8.648 7.999 0.649 RESID 223 (K): HA 4.338 4.338 4.259 0.079 RESID 223 (K): H 8.498 8.498 8.175 0.323 RESID 224 (K): HA 4.257 4.257 4.546 -0.289 RESID 224 (K): H 8.368 8.368 8.432 -0.064 RESID 225 (K): HA 4.264 4.264 4.472 -0.208 RESID 225 (K): H 8.388 8.388 7.810 0.578 RESID 226 (D): HA 4.561 4.561 4.491 0.070 RESID 226 (D): H 8.256 8.256 8.612 -0.356 RESID 227 (N): HA 4.677 4.677 4.828 -0.151 RESID 227 (N): H 8.363 8.363 8.346 0.017 RESID 228 (L): HA 4.279 4.279 3.820 0.459 RESID 228 (L): H 8.362 8.362 7.820 0.542 RESID 229 (L): HA 4.210 4.210 3.782 0.428 RESID 229 (L): H 8.333 8.333 7.887 0.446 RESID 230 (F): HA 4.389 4.389 4.407 -0.018 RESID 230 (F): H 8.484 8.484 8.180 0.304 RESID 231 (G): H 8.488 8.488 7.569 0.919 RESID 232 (S): HA 4.396 4.396 4.677 -0.281 RESID 232 (S): H 8.102 8.102 7.729 0.373 RESID 233 (I): HA 3.959 3.959 4.006 -0.047 RESID 233 (I): H 7.993 7.993 8.395 -0.402 RESID 234 (I): HA 3.989 3.989 3.835 0.154 RESID 234 (I): H 7.837 7.837 7.781 0.056 RESID 235 (S): HA 4.330 4.330 4.430 -0.100 RESID 235 (S): H 7.789 7.789 8.151 -0.362 RESID 236 (A): HA 4.361 4.361 4.351 0.010 RESID 236 (A): H 7.729 7.729 7.445 0.284 RESID 237 (V): HA 4.062 4.062 3.864 0.198 RESID 237 (V): H 7.475 7.475 7.598 -0.123 RESID 238 (D): HA 4.964 4.964 4.402 0.562 RESID 238 (D): H 8.330 8.330 8.543 -0.213 RESID 239 (P): HA 4.069 4.069 4.010 0.059 RESID 240 (V): HA 3.607 3.607 3.595 0.012 RESID 240 (V): H 7.936 7.936 7.863 0.073 RESID 241 (A): HA 4.193 4.193 4.165 0.028 RESID 241 (A): H 7.404 7.404 8.329 -0.925 RESID 242 (V): HA 3.548 3.548 3.896 -0.348 RESID 242 (V): H 7.592 7.592 7.285 0.307 RESID 243 (L): HA 4.019 4.019 3.763 0.256 RESID 243 (L): H 7.989 7.989 8.532 -0.543 RESID 244 (A): HA 4.123 4.123 4.078 0.045 RESID 244 (A): H 7.716 7.716 7.991 -0.275 RESID 245 (V): HA 3.784 3.784 4.133 -0.349 RESID 245 (V): H 7.502 7.502 7.213 0.289 RESID 246 (F): HA 4.246 4.246 4.279 -0.033 RESID 246 (F): H 7.986 7.986 8.078 -0.092 RESID 247 (E): HA 4.095 4.095 4.329 -0.234 RESID 247 (E): H 8.063 8.063 8.011 0.052 RESID 248 (E): HA 4.295 4.295 4.538 -0.243 RESID 248 (E): H 7.720 7.720 8.431 -0.711 RESID 249 (I): HA 4.037 4.037 4.259 -0.222 RESID 249 (I): H 7.374 7.374 8.021 -0.647 RESID 251 (I): HA 3.902 3.902 3.265 0.637 RESID 251 (I): H 8.910 8.910 7.289 1.621 RESID 252 (N): HA 4.367 4.367 4.972 -0.605 RESID 252 (N): H 8.801 8.801 8.718 0.083 RESID 253 (E): HA 4.231 4.231 3.919 0.312 RESID 253 (E): H 7.866 7.866 9.081 -1.215 RESID 254 (L): HA 4.111 4.111 4.567 -0.456 RESID 254 (L): H 7.918 7.918 7.514 0.404 RESID 255 (L): HA 4.024 4.024 4.339 -0.315 RESID 255 (L): H 8.364 8.364 8.194 0.170 RESID 256 (H): HA 4.432 4.432 4.441 -0.009 RESID 256 (H): H 7.865 7.865 7.753 0.112 RESID 257 (I): HA 3.836 3.836 3.647 0.189 RESID 257 (I): H 7.955 7.955 7.817 0.138 RESID 258 (L): HA 4.056 4.056 4.449 -0.393 RESID 258 (L): H 8.099 8.099 7.569 0.530 RESID 259 (V): HA 3.761 3.761 3.576 0.185 RESID 259 (V): H 8.043 8.043 7.835 0.208 RESID 260 (F): HA 4.446 4.446 4.197 0.249 RESID 260 (F): H 7.988 7.988 9.086 -1.098 RESID 261 (G): H 8.782 8.782 8.847 -0.065 RESID 262 (E): HA 3.904 3.904 4.363 -0.459 RESID 262 (E): H 8.481 8.481 7.895 0.586 RESID 263 (S): HA 4.249 4.249 4.044 0.205 RESID 263 (S): H 8.013 8.013 8.777 -0.764 RESID 264 (L): HA 4.185 4.185 4.343 -0.158 RESID 264 (L): H 7.741 7.741 8.552 -0.811 RESID 265 (L): HA 4.063 4.063 4.237 -0.174 RESID 265 (L): H 7.942 7.942 8.099 -0.157 RESID 266 (N): HA 4.397 4.397 4.390 0.007 RESID 266 (N): H 8.148 8.148 8.940 -0.792 RESID 267 (D): HA 4.468 4.468 4.592 -0.124 RESID 267 (D): H 8.239 8.239 7.978 0.261 RESID 268 (A): HA 4.116 4.116 4.426 -0.310 RESID 268 (A): H 8.243 8.243 7.527 0.716 RESID 269 (V): HA 3.686 3.686 4.060 -0.374 RESID 269 (V): H 8.249 8.249 7.766 0.483 RESID 270 (T): HA 3.985 3.985 4.252 -0.267 RESID 270 (T): H 7.982 7.982 7.504 0.478 RESID 271 (V): HA 3.885 3.885 3.508 0.377 RESID 271 (V): H 7.720 7.720 7.583 0.137 RESID 272 (V): HA 3.879 3.879 3.792 0.087 RESID 272 (V): H 7.792 7.792 7.447 0.345 RESID 273 (L): HA 4.215 4.215 4.052 0.163 RESID 273 (L): H 8.049 8.049 6.896 1.153 RESID 274 (Y): HA 4.601 4.601 4.606 -0.005 RESID 274 (Y): H 7.721 7.721 6.657 1.064 RESID 275 (K): HA 4.248 4.248 3.957 0.291 RESID 275 (K): H 7.832 7.832 7.901 -0.069 RESID 276 (K): HA 4.273 4.273 4.157 0.116 RESID 276 (K): H 8.174 8.174 8.583 -0.409 N HA C CA CB H RESID 223 (K): ----- 0.079 ----- ----- ----- 0.323 RESID 224 (K): ----- -0.289 ----- ----- ----- -0.064 RESID 225 (K): ----- -0.208 ----- ----- ----- 0.578 RESID 226 (D): ----- 0.070 ----- ----- ----- -0.356 RESID 227 (N): ----- -0.151 ----- ----- ----- 0.017 RESID 228 (L): ----- 0.459 ----- ----- ----- 0.542 RESID 229 (L): ----- 0.428 ----- ----- ----- 0.446 RESID 230 (F): ----- -0.018 ----- ----- ----- 0.304 RESID 231 (G): ----- ----- ----- ----- ----- 0.919 RESID 232 (S): ----- -0.281 ----- ----- ----- 0.373 RESID 233 (I): ----- -0.047 ----- ----- ----- -0.402 RESID 234 (I): ----- 0.154 ----- ----- ----- 0.056 RESID 235 (S): ----- -0.100 ----- ----- ----- -0.362 RESID 236 (A): ----- 0.010 ----- ----- ----- 0.284 RESID 237 (V): ----- 0.198 ----- ----- ----- -0.123 RESID 238 (D): ----- 0.562 ----- ----- ----- -0.213 RESID 239 (P): ----- 0.059 ----- ----- ----- ----- RESID 240 (V): ----- 0.012 ----- ----- ----- 0.073 RESID 241 (A): ----- 0.028 ----- ----- ----- -0.925 RESID 242 (V): ----- -0.348 ----- ----- ----- 0.307 RESID 243 (L): ----- 0.256 ----- ----- ----- -0.543 RESID 244 (A): ----- 0.045 ----- ----- ----- -0.275 RESID 245 (V): ----- -0.349 ----- ----- ----- 0.289 RESID 246 (F): ----- -0.033 ----- ----- ----- -0.092 RESID 247 (E): ----- -0.234 ----- ----- ----- 0.052 RESID 248 (E): ----- -0.243 ----- ----- ----- -0.711 RESID 249 (I): ----- -0.222 ----- ----- ----- -0.647 RESID 251 (I): ----- 0.637 ----- ----- ----- 1.621 RESID 252 (N): ----- -0.605 ----- ----- ----- 0.083 RESID 253 (E): ----- 0.312 ----- ----- ----- -1.215 RESID 254 (L): ----- -0.456 ----- ----- ----- 0.404 RESID 255 (L): ----- -0.315 ----- ----- ----- 0.170 RESID 256 (H): ----- -0.009 ----- ----- ----- 0.112 RESID 257 (I): ----- 0.189 ----- ----- ----- 0.138 RESID 258 (L): ----- -0.393 ----- ----- ----- 0.530 RESID 259 (V): ----- 0.185 ----- ----- ----- 0.208 RESID 260 (F): ----- 0.249 ----- ----- ----- -1.098 RESID 261 (G): ----- ----- ----- ----- ----- -0.065 RESID 262 (E): ----- -0.459 ----- ----- ----- 0.586 RESID 263 (S): ----- 0.205 ----- ----- ----- -0.764 RESID 264 (L): ----- -0.158 ----- ----- ----- -0.811 RESID 265 (L): ----- -0.174 ----- ----- ----- -0.157 RESID 266 (N): ----- 0.007 ----- ----- ----- -0.792 RESID 267 (D): ----- -0.124 ----- ----- ----- 0.261 RESID 268 (A): ----- -0.310 ----- ----- ----- 0.716 RESID 269 (V): ----- -0.374 ----- ----- ----- 0.483 RESID 270 (T): ----- -0.267 ----- ----- ----- 0.478 RESID 271 (V): ----- 0.377 ----- ----- ----- 0.137 RESID 272 (V): ----- 0.087 ----- ----- ----- 0.345 RESID 273 (L): ----- 0.163 ----- ----- ----- 1.153 RESID 274 (Y): ----- -0.005 ----- ----- ----- 1.064 RESID 275 (K): ----- 0.291 ----- ----- ----- -0.069 RESID 276 (K): ----- 0.116 ----- ----- ----- -0.409 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 56 Average Difference: 0.035 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 53 Average Difference: -0.068 +/- 0.572 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 222 (S): HA 3.852 3.852 4.720 -0.868 RESID 222 (S): H 8.648 8.648 7.994 0.654 RESID 223 (K): HA 4.338 4.338 4.110 0.228 RESID 223 (K): H 8.498 8.498 8.506 -0.008 RESID 224 (K): HA 4.257 4.257 4.356 -0.099 RESID 224 (K): H 8.368 8.368 8.038 0.330 RESID 225 (K): HA 4.264 4.264 4.263 0.001 RESID 225 (K): H 8.388 8.388 7.719 0.669 RESID 226 (D): HA 4.561 4.561 4.804 -0.243 RESID 226 (D): H 8.256 8.256 8.524 -0.268 RESID 227 (N): HA 4.677 4.677 4.771 -0.094 RESID 227 (N): H 8.363 8.363 7.962 0.401 RESID 228 (L): HA 4.279 4.279 4.237 0.042 RESID 228 (L): H 8.362 8.362 8.080 0.282 RESID 229 (L): HA 4.210 4.210 3.924 0.286 RESID 229 (L): H 8.333 8.333 8.309 0.024 RESID 230 (F): HA 4.389 4.389 4.617 -0.228 RESID 230 (F): H 8.484 8.484 7.964 0.520 RESID 231 (G): H 8.488 8.488 8.354 0.134 RESID 232 (S): HA 4.396 4.396 4.647 -0.251 RESID 232 (S): H 8.102 8.102 7.834 0.268 RESID 233 (I): HA 3.959 3.959 4.091 -0.132 RESID 233 (I): H 7.993 7.993 7.352 0.641 RESID 234 (I): HA 3.989 3.989 3.791 0.198 RESID 234 (I): H 7.837 7.837 7.823 0.014 RESID 235 (S): HA 4.330 4.330 4.416 -0.086 RESID 235 (S): H 7.789 7.789 8.064 -0.275 RESID 236 (A): HA 4.361 4.361 4.529 -0.168 RESID 236 (A): H 7.729 7.729 7.777 -0.048 RESID 237 (V): HA 4.062 4.062 3.823 0.239 RESID 237 (V): H 7.475 7.475 7.918 -0.443 RESID 238 (D): HA 4.964 4.964 4.395 0.569 RESID 238 (D): H 8.330 8.330 8.538 -0.208 RESID 239 (P): HA 4.069 4.069 3.927 0.142 RESID 240 (V): HA 3.607 3.607 3.677 -0.070 RESID 240 (V): H 7.936 7.936 7.649 0.287 RESID 241 (A): HA 4.193 4.193 4.104 0.089 RESID 241 (A): H 7.404 7.404 8.304 -0.900 RESID 242 (V): HA 3.548 3.548 3.757 -0.209 RESID 242 (V): H 7.592 7.592 7.412 0.180 RESID 243 (L): HA 4.019 4.019 3.814 0.205 RESID 243 (L): H 7.989 7.989 8.308 -0.319 RESID 244 (A): HA 4.123 4.123 4.152 -0.029 RESID 244 (A): H 7.716 7.716 7.742 -0.026 RESID 245 (V): HA 3.784 3.784 3.963 -0.179 RESID 245 (V): H 7.502 7.502 7.253 0.249 RESID 246 (F): HA 4.246 4.246 4.072 0.174 RESID 246 (F): H 7.986 7.986 8.684 -0.698 RESID 247 (E): HA 4.095 4.095 4.066 0.029 RESID 247 (E): H 8.063 8.063 7.740 0.323 RESID 248 (E): HA 4.295 4.295 4.139 0.156 RESID 248 (E): H 7.720 7.720 7.710 0.010 RESID 249 (I): HA 4.037 4.037 3.970 0.067 RESID 249 (I): H 7.374 7.374 7.955 -0.581 RESID 251 (I): HA 3.902 3.902 2.412 1.490 RESID 251 (I): H 8.910 8.910 7.463 1.447 RESID 252 (N): HA 4.367 4.367 4.604 -0.237 RESID 252 (N): H 8.801 8.801 7.498 1.303 RESID 253 (E): HA 4.231 4.231 4.248 -0.017 RESID 253 (E): H 7.866 7.866 7.512 0.354 RESID 254 (L): HA 4.111 4.111 4.452 -0.341 RESID 254 (L): H 7.918 7.918 7.704 0.214 RESID 255 (L): HA 4.024 4.024 4.467 -0.443 RESID 255 (L): H 8.364 8.364 7.621 0.743 RESID 256 (H): HA 4.432 4.432 4.547 -0.115 RESID 256 (H): H 7.865 7.865 8.131 -0.266 RESID 257 (I): HA 3.836 3.836 3.555 0.281 RESID 257 (I): H 7.955 7.955 8.568 -0.613 RESID 258 (L): HA 4.056 4.056 4.200 -0.144 RESID 258 (L): H 8.099 8.099 7.657 0.442 RESID 259 (V): HA 3.761 3.761 3.711 0.050 RESID 259 (V): H 8.043 8.043 7.975 0.068 RESID 260 (F): HA 4.446 4.446 4.899 -0.453 RESID 260 (F): H 7.988 7.988 8.874 -0.886 RESID 261 (G): H 8.782 8.782 7.437 1.345 RESID 262 (E): HA 3.904 3.904 4.120 -0.216 RESID 262 (E): H 8.481 8.481 8.183 0.298 RESID 263 (S): HA 4.249 4.249 4.057 0.192 RESID 263 (S): H 8.013 8.013 7.843 0.170 RESID 264 (L): HA 4.185 4.185 3.929 0.256 RESID 264 (L): H 7.741 7.741 7.470 0.271 RESID 265 (L): HA 4.063 4.063 3.780 0.283 RESID 265 (L): H 7.942 7.942 8.162 -0.220 RESID 266 (N): HA 4.397 4.397 4.242 0.155 RESID 266 (N): H 8.148 8.148 8.176 -0.028 RESID 267 (D): HA 4.468 4.468 4.537 -0.069 RESID 267 (D): H 8.239 8.239 7.978 0.261 RESID 268 (A): HA 4.116 4.116 4.277 -0.161 RESID 268 (A): H 8.243 8.243 7.978 0.265 RESID 269 (V): HA 3.686 3.686 4.049 -0.363 RESID 269 (V): H 8.249 8.249 8.351 -0.102 RESID 270 (T): HA 3.985 3.985 4.381 -0.396 RESID 270 (T): H 7.982 7.982 7.707 0.275 RESID 271 (V): HA 3.885 3.885 3.438 0.447 RESID 271 (V): H 7.720 7.720 7.593 0.127 RESID 272 (V): HA 3.879 3.879 3.645 0.234 RESID 272 (V): H 7.792 7.792 8.008 -0.216 RESID 273 (L): HA 4.215 4.215 4.138 0.077 RESID 273 (L): H 8.049 8.049 7.374 0.675 RESID 274 (Y): HA 4.601 4.601 4.608 -0.007 RESID 274 (Y): H 7.721 7.721 7.332 0.389 RESID 275 (K): HA 4.248 4.248 3.705 0.543 RESID 275 (K): H 7.832 7.832 8.278 -0.446 RESID 276 (K): HA 4.273 4.273 4.365 -0.092 RESID 276 (K): H 8.174 8.174 7.472 0.702 N HA C CA CB H RESID 223 (K): ----- 0.228 ----- ----- ----- -0.008 RESID 224 (K): ----- -0.099 ----- ----- ----- 0.330 RESID 225 (K): ----- 0.001 ----- ----- ----- 0.669 RESID 226 (D): ----- -0.243 ----- ----- ----- -0.268 RESID 227 (N): ----- -0.094 ----- ----- ----- 0.401 RESID 228 (L): ----- 0.042 ----- ----- ----- 0.282 RESID 229 (L): ----- 0.286 ----- ----- ----- 0.024 RESID 230 (F): ----- -0.228 ----- ----- ----- 0.520 RESID 231 (G): ----- ----- ----- ----- ----- 0.134 RESID 232 (S): ----- -0.251 ----- ----- ----- 0.268 RESID 233 (I): ----- -0.132 ----- ----- ----- 0.641 RESID 234 (I): ----- 0.198 ----- ----- ----- 0.014 RESID 235 (S): ----- -0.086 ----- ----- ----- -0.275 RESID 236 (A): ----- -0.168 ----- ----- ----- -0.048 RESID 237 (V): ----- 0.239 ----- ----- ----- -0.443 RESID 238 (D): ----- 0.569 ----- ----- ----- -0.208 RESID 239 (P): ----- 0.142 ----- ----- ----- ----- RESID 240 (V): ----- -0.070 ----- ----- ----- 0.287 RESID 241 (A): ----- 0.089 ----- ----- ----- -0.900 RESID 242 (V): ----- -0.209 ----- ----- ----- 0.180 RESID 243 (L): ----- 0.205 ----- ----- ----- -0.319 RESID 244 (A): ----- -0.029 ----- ----- ----- -0.026 RESID 245 (V): ----- -0.179 ----- ----- ----- 0.249 RESID 246 (F): ----- 0.174 ----- ----- ----- -0.698 RESID 247 (E): ----- 0.029 ----- ----- ----- 0.323 RESID 248 (E): ----- 0.156 ----- ----- ----- 0.010 RESID 249 (I): ----- 0.067 ----- ----- ----- -0.581 RESID 251 (I): ----- 1.490 ----- ----- ----- 1.447 RESID 252 (N): ----- -0.237 ----- ----- ----- 1.303 RESID 253 (E): ----- -0.017 ----- ----- ----- 0.354 RESID 254 (L): ----- -0.341 ----- ----- ----- 0.214 RESID 255 (L): ----- -0.443 ----- ----- ----- 0.743 RESID 256 (H): ----- -0.115 ----- ----- ----- -0.266 RESID 257 (I): ----- 0.281 ----- ----- ----- -0.613 RESID 258 (L): ----- -0.144 ----- ----- ----- 0.442 RESID 259 (V): ----- 0.050 ----- ----- ----- 0.068 RESID 260 (F): ----- -0.453 ----- ----- ----- -0.886 RESID 261 (G): ----- ----- ----- ----- ----- 1.345 RESID 262 (E): ----- -0.216 ----- ----- ----- 0.298 RESID 263 (S): ----- 0.192 ----- ----- ----- 0.170 RESID 264 (L): ----- 0.256 ----- ----- ----- 0.271 RESID 265 (L): ----- 0.283 ----- ----- ----- -0.220 RESID 266 (N): ----- 0.155 ----- ----- ----- -0.028 RESID 267 (D): ----- -0.069 ----- ----- ----- 0.261 RESID 268 (A): ----- -0.161 ----- ----- ----- 0.265 RESID 269 (V): ----- -0.363 ----- ----- ----- -0.102 RESID 270 (T): ----- -0.396 ----- ----- ----- 0.275 RESID 271 (V): ----- 0.447 ----- ----- ----- 0.127 RESID 272 (V): ----- 0.234 ----- ----- ----- -0.216 RESID 273 (L): ----- 0.077 ----- ----- ----- 0.675 RESID 274 (Y): ----- -0.007 ----- ----- ----- 0.389 RESID 275 (K): ----- 0.543 ----- ----- ----- -0.446 RESID 276 (K): ----- -0.092 ----- ----- ----- 0.702 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 56 Average Difference: -0.011 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 53 Average Difference: -0.147 +/- 0.497 ppm