For BMRB entry 25030: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 122.985 -1.654 RESID 189 (V): H 8.262 8.262 8.288 -0.026 RESID 190 (Q): N 124.616 124.616 126.265 -1.649 RESID 190 (Q): H 8.794 8.794 9.020 -0.226 RESID 191 (T): N 116.998 116.998 121.199 -4.201 RESID 191 (T): H 8.325 8.325 8.170 0.155 RESID 192 (K): N 124.172 124.172 127.780 -3.608 RESID 192 (K): H 9.005 9.005 8.739 0.266 RESID 193 (H): N 120.545 120.545 123.647 -3.102 RESID 193 (H): H 8.314 8.314 8.441 -0.127 RESID 194 (F): N 122.258 122.258 124.317 -2.059 RESID 194 (F): H 9.093 9.093 8.888 0.205 RESID 195 (T): N 118.977 118.977 120.919 -1.942 RESID 195 (T): H 8.943 8.943 8.700 0.243 RESID 196 (L): N 127.633 127.633 131.217 -3.584 RESID 196 (L): H 9.382 9.382 8.966 0.416 RESID 197 (K): N 122.163 122.163 125.859 -3.696 RESID 197 (K): H 8.893 8.893 8.728 0.165 RESID 198 (S): N 123.132 123.132 123.646 -0.514 RESID 198 (S): H 8.641 8.641 8.480 0.161 RESID 199 (D): N 118.369 118.369 120.991 -2.622 RESID 199 (D): H 9.135 9.135 8.461 0.674 RESID 200 (V): N 116.774 116.774 118.591 -1.817 RESID 200 (V): H 6.855 6.855 7.278 -0.423 RESID 201 (L): N 115.293 115.293 117.117 -1.824 RESID 201 (L): H 6.924 6.924 7.118 -0.194 RESID 202 (F): N 111.272 111.272 112.101 -0.829 RESID 202 (F): H 7.778 7.778 7.196 0.582 RESID 203 (N): N 119.638 119.638 120.624 -0.986 RESID 203 (N): H 8.508 8.508 8.829 -0.321 RESID 204 (F): N 120.488 120.488 118.442 2.046 RESID 204 (F): H 7.482 7.482 8.374 -0.892 RESID 205 (N): N 114.473 114.473 118.558 -4.085 RESID 205 (N): H 8.622 8.622 7.991 0.631 RESID 208 (T): N 109.984 109.984 113.473 -3.489 RESID 208 (T): H 7.197 7.197 7.573 -0.376 RESID 209 (L): N 124.628 124.628 125.353 -0.725 RESID 209 (L): H 8.874 8.874 8.344 0.530 RESID 210 (K): N 123.663 123.663 124.407 -0.744 RESID 210 (K): H 8.481 8.481 8.074 0.407 RESID 212 (E): N 118.009 118.009 116.850 1.159 RESID 212 (E): H 10.086 10.086 8.890 1.196 RESID 213 (G): N 110.379 110.379 108.270 2.109 RESID 213 (G): H 7.619 7.619 8.347 -0.728 RESID 214 (Q): N 121.362 121.362 122.015 -0.653 RESID 214 (Q): H 7.815 7.815 7.950 -0.135 RESID 215 (A): N 118.897 118.897 122.207 -3.310 RESID 215 (A): H 7.831 7.831 8.328 -0.497 RESID 216 (A): N 120.925 120.925 120.794 0.131 RESID 216 (A): H 7.528 7.528 7.668 -0.140 RESID 217 (L): N 119.535 119.535 119.046 0.489 RESID 217 (L): H 7.930 7.930 8.044 -0.114 RESID 218 (D): N 123.523 123.523 120.057 3.466 RESID 218 (D): H 9.000 9.000 8.103 0.897 RESID 219 (Q): N 119.786 119.786 119.300 0.486 RESID 219 (Q): H 7.715 7.715 7.757 -0.042 RESID 220 (L): N 121.571 121.571 120.712 0.859 RESID 220 (L): H 7.750 7.750 8.148 -0.398 RESID 221 (Y): N 119.360 119.360 119.648 -0.288 RESID 221 (Y): H 8.841 8.841 8.004 0.837 RESID 222 (S): N 113.313 113.313 115.749 -2.436 RESID 222 (S): H 7.811 7.811 8.057 -0.246 RESID 223 (Q): N 118.639 118.639 119.331 -0.692 RESID 223 (Q): H 7.670 7.670 7.571 0.099 RESID 224 (L): N 117.925 117.925 115.751 2.174 RESID 224 (L): H 7.578 7.578 7.360 0.218 RESID 225 (S): N 112.354 112.354 116.741 -4.387 RESID 225 (S): H 7.193 7.193 8.123 -0.930 RESID 226 (N): N 119.790 119.790 119.789 0.001 RESID 226 (N): H 8.240 8.240 7.882 0.358 RESID 227 (L): N 121.369 121.369 116.542 4.827 RESID 227 (L): H 7.523 7.523 7.104 0.419 RESID 228 (D): N 127.654 127.654 118.976 8.678 RESID 228 (D): H 8.908 8.908 8.202 0.706 RESID 230 (K): N 118.263 118.263 118.841 -0.578 RESID 230 (K): H 8.212 8.212 7.760 0.452 RESID 231 (D): N 117.200 117.200 115.514 1.686 RESID 231 (D): H 8.521 8.521 7.787 0.734 RESID 232 (G): N 109.151 109.151 109.341 -0.190 RESID 232 (G): H 8.007 8.007 7.680 0.327 RESID 233 (S): N 116.106 116.106 114.946 1.160 RESID 233 (S): H 8.668 8.668 7.456 1.212 RESID 234 (V): N 121.897 121.897 127.817 -5.920 RESID 234 (V): H 9.039 9.039 8.395 0.644 RESID 235 (V): N 129.796 129.796 127.114 2.682 RESID 235 (V): H 9.227 9.227 8.749 0.478 RESID 236 (V): N 127.617 127.617 128.431 -0.814 RESID 236 (V): H 8.820 8.820 9.280 -0.460 RESID 237 (L): N 127.719 127.719 127.662 0.057 RESID 237 (L): H 9.732 9.732 8.464 1.268 RESID 238 (G): N 108.192 108.192 109.298 -1.106 RESID 238 (G): H 8.608 8.608 8.435 0.173 RESID 239 (Y): N 122.266 122.266 122.284 -0.018 RESID 239 (Y): H 8.546 8.546 8.302 0.244 RESID 240 (T): N 112.806 112.806 115.066 -2.260 RESID 240 (T): H 8.735 8.735 8.399 0.336 RESID 241 (D): N 114.484 114.484 118.774 -4.290 RESID 241 (D): H 7.098 7.098 8.223 -1.125 RESID 244 (G): N 114.651 114.651 109.439 5.212 RESID 244 (G): H 8.556 8.556 8.623 -0.067 RESID 245 (S): N 115.483 115.483 116.351 -0.868 RESID 245 (S): H 8.386 8.386 7.797 0.589 RESID 246 (D): N 125.775 125.775 127.594 -1.819 RESID 246 (D): H 8.843 8.843 8.909 -0.066 RESID 247 (A): N 122.858 122.858 121.265 1.593 RESID 247 (A): H 8.493 8.493 8.265 0.228 RESID 248 (Y): N 120.739 120.739 119.566 1.173 RESID 248 (Y): H 7.837 7.837 8.185 -0.348 RESID 249 (N): N 119.607 119.607 118.316 1.291 RESID 249 (N): H 8.653 8.653 8.515 0.138 RESID 250 (Q): N 122.604 122.604 120.939 1.665 RESID 250 (Q): H 8.697 8.697 8.362 0.335 RESID 251 (G): N 108.054 108.054 107.821 0.233 RESID 251 (G): H 7.806 7.806 8.045 -0.239 RESID 252 (L): N 122.869 122.869 121.525 1.344 RESID 252 (L): H 8.289 8.289 7.668 0.621 RESID 253 (S): N 114.363 114.363 116.123 -1.760 RESID 253 (S): H 8.476 8.476 8.329 0.147 RESID 254 (E): N 125.148 125.148 122.374 2.774 RESID 254 (E): H 7.619 7.619 8.103 -0.484 RESID 255 (R): N 118.707 118.707 118.998 -0.291 RESID 255 (R): H 8.113 8.113 8.035 0.078 RESID 256 (R): N 119.645 119.645 118.271 1.374 RESID 256 (R): H 8.521 8.521 8.377 0.144 RESID 257 (A): N 121.005 121.005 122.141 -1.136 RESID 257 (A): H 7.900 7.900 8.025 -0.125 RESID 258 (Q): N 117.150 117.150 117.994 -0.844 RESID 258 (Q): H 8.503 8.503 8.216 0.287 RESID 259 (S): N 116.383 116.383 116.813 -0.430 RESID 259 (S): H 8.365 8.365 8.427 -0.062 RESID 260 (V): N 121.286 121.286 122.202 -0.916 RESID 260 (V): H 7.644 7.644 8.409 -0.765 RESID 261 (V): N 120.921 120.921 120.834 0.087 RESID 261 (V): H 8.116 8.116 7.944 0.172 RESID 262 (D): N 119.045 119.045 120.446 -1.401 RESID 262 (D): H 9.281 9.281 9.003 0.278 RESID 263 (Y): N 121.715 121.715 120.410 1.305 RESID 263 (Y): H 7.997 7.997 7.685 0.312 RESID 264 (L): N 120.621 120.621 119.685 0.936 RESID 264 (L): H 8.541 8.541 7.936 0.605 RESID 265 (I): N 122.604 122.604 120.122 2.482 RESID 265 (I): H 9.108 9.108 8.645 0.463 RESID 266 (S): N 118.909 118.909 114.519 4.390 RESID 266 (S): H 7.845 7.845 7.782 0.063 RESID 267 (K): N 119.433 119.433 119.108 0.325 RESID 267 (K): H 7.156 7.156 7.087 0.069 RESID 268 (G): N 102.890 102.890 106.942 -4.052 RESID 268 (G): H 7.367 7.367 7.871 -0.504 RESID 269 (I): N 125.099 125.099 121.355 3.744 RESID 269 (I): H 8.056 8.056 7.760 0.296 RESID 271 (A): N 125.137 125.137 125.296 -0.159 RESID 271 (A): H 8.715 8.715 8.540 0.174 RESID 272 (D): N 110.817 110.817 115.193 -4.376 RESID 272 (D): H 8.482 8.482 8.233 0.249 RESID 273 (K): N 117.412 117.412 118.643 -1.231 RESID 273 (K): H 7.887 7.887 7.728 0.159 RESID 274 (I): N 116.649 116.649 113.045 3.604 RESID 274 (I): H 7.339 7.339 7.268 0.071 RESID 275 (S): N 118.157 118.157 114.392 3.765 RESID 275 (S): H 7.936 7.936 8.095 -0.159 RESID 276 (A): N 123.086 123.086 128.370 -5.284 RESID 276 (A): H 8.679 8.679 8.621 0.058 RESID 277 (R): N 119.691 119.691 125.066 -5.375 RESID 277 (R): H 9.013 9.013 8.941 0.072 RESID 278 (G): N 112.485 112.485 111.804 0.681 RESID 278 (G): H 9.350 9.350 8.702 0.648 RESID 279 (M): N 123.602 123.602 125.056 -1.454 RESID 279 (M): H 8.917 8.917 7.875 1.042 RESID 280 (G): N 110.641 110.641 107.725 2.916 RESID 280 (G): H 8.711 8.711 7.686 1.025 RESID 281 (E): N 122.478 122.478 121.913 0.565 RESID 281 (E): H 8.661 8.661 8.041 0.620 RESID 282 (S): N 117.410 117.410 116.384 1.026 RESID 282 (S): H 7.902 7.902 8.421 -0.519 RESID 283 (N): N 114.298 114.298 116.676 -2.378 RESID 283 (N): H 8.998 8.998 7.655 1.343 RESID 285 (V): N 124.829 124.829 118.825 6.004 RESID 285 (V): H 8.518 8.518 7.884 0.634 RESID 286 (T): N 113.159 113.159 114.877 -1.718 RESID 286 (T): H 10.189 10.189 7.593 2.596 RESID 287 (G): N 110.132 110.132 107.541 2.591 RESID 287 (G): H 7.312 7.312 8.850 -1.538 RESID 288 (N): N 126.937 126.937 118.471 8.466 RESID 288 (N): H 9.098 9.098 7.773 1.325 RESID 289 (T): N 115.267 115.267 116.731 -1.464 RESID 289 (T): H 8.611 8.611 8.023 0.588 RESID 290 (C): N 117.405 117.405 120.764 -3.359 RESID 290 (C): H 8.551 8.551 8.408 0.143 RESID 291 (D): N 122.053 122.053 123.703 -1.650 RESID 291 (D): H 8.687 8.687 7.890 0.797 RESID 292 (N): N 121.647 121.647 115.648 5.999 RESID 292 (N): H 8.755 8.755 8.747 0.008 RESID 293 (V): N 122.778 122.778 119.803 2.975 RESID 293 (V): H 7.398 7.398 7.654 -0.256 RESID 294 (K): N 125.245 125.245 123.962 1.283 RESID 294 (K): H 8.385 8.385 8.382 0.003 RESID 295 (Q): N 120.298 120.298 119.927 0.371 RESID 295 (Q): H 7.778 7.778 7.826 -0.048 RESID 296 (R): N 126.561 126.561 126.452 0.109 RESID 296 (R): H 8.793 8.793 8.967 -0.174 RESID 297 (A): N 119.550 119.550 121.032 -1.482 RESID 297 (A): H 8.687 8.687 8.443 0.244 RESID 298 (A): N 119.106 119.106 120.819 -1.713 RESID 298 (A): H 7.075 7.075 8.261 -1.186 RESID 299 (L): N 124.787 124.787 120.035 4.752 RESID 299 (L): H 8.705 8.705 8.308 0.397 RESID 300 (I): N 119.258 119.258 118.144 1.114 RESID 300 (I): H 8.318 8.318 8.445 -0.127 RESID 301 (D): N 119.186 119.186 117.899 1.287 RESID 301 (D): H 7.489 7.489 7.886 -0.397 RESID 302 (C): N 122.732 122.732 118.644 4.088 RESID 302 (C): H 8.463 8.463 7.791 0.672 RESID 303 (L): N 114.848 114.848 119.388 -4.540 RESID 303 (L): H 8.087 8.087 8.224 -0.137 RESID 304 (A): N 122.942 122.942 123.368 -0.426 RESID 304 (A): H 7.335 7.335 7.443 -0.108 RESID 306 (D): N 112.399 112.399 116.381 -3.982 RESID 306 (D): H 8.061 8.061 7.877 0.184 RESID 307 (R): N 117.200 117.200 120.773 -3.573 RESID 307 (R): H 7.577 7.577 7.877 -0.300 RESID 308 (R): N 124.332 124.332 120.888 3.444 RESID 308 (R): H 7.753 7.753 8.541 -0.788 RESID 309 (V): N 118.897 118.897 122.063 -3.166 RESID 309 (V): H 9.020 9.020 8.622 0.398 RESID 310 (E): N 125.678 125.678 128.823 -3.145 RESID 310 (E): H 9.652 9.652 8.561 1.091 RESID 311 (I): N 122.760 122.760 127.026 -4.266 RESID 311 (I): H 9.405 9.405 8.676 0.729 RESID 312 (E): N 127.936 127.936 130.044 -2.108 RESID 312 (E): H 9.367 9.367 9.127 0.240 RESID 313 (V): N 126.568 126.568 127.713 -1.145 RESID 313 (V): H 9.181 9.181 8.199 0.982 RESID 314 (K): N 128.273 128.273 124.844 3.429 RESID 314 (K): H 9.095 9.095 8.513 0.582 RESID 315 (G): N 108.188 108.188 108.124 0.064 RESID 315 (G): H 8.446 8.446 8.373 0.073 RESID 316 (I): N 119.528 119.528 119.225 0.303 RESID 316 (I): H 7.953 7.953 7.208 0.745 RESID 317 (K): N 127.180 127.180 127.562 -0.382 RESID 317 (K): H 8.210 8.210 8.519 -0.309 RESID 318 (D): N 122.691 122.691 119.478 3.213 RESID 318 (D): H 8.422 8.422 8.211 0.211 RESID 319 (V): N 120.583 120.583 118.889 1.694 RESID 319 (V): H 8.223 8.223 7.912 0.311 RESID 320 (V): N 124.833 124.833 122.713 2.120 RESID 320 (V): H 8.361 8.361 8.316 0.045 RESID 321 (T): N 119.444 119.444 117.812 1.632 RESID 321 (T): H 8.351 8.351 8.139 0.212 RESID 322 (Q): N 124.373 124.373 124.105 0.268 RESID 322 (Q): H 8.458 8.458 8.560 -0.102 RESID 324 (Q): N 121.431 121.431 120.437 0.994 RESID 324 (Q): H 8.539 8.539 8.318 0.221 N HA C CA CB H RESID 190 (Q): -1.649 ----- ----- ----- ----- -0.226 RESID 191 (T): -4.201 ----- ----- ----- ----- 0.155 RESID 192 (K): -3.608 ----- ----- ----- ----- 0.266 RESID 193 (H): -3.102 ----- ----- ----- ----- -0.127 RESID 194 (F): -2.059 ----- ----- ----- ----- 0.205 RESID 195 (T): -1.942 ----- ----- ----- ----- 0.243 RESID 196 (L): -3.584 ----- ----- ----- ----- 0.416 RESID 197 (K): -3.696 ----- ----- ----- ----- 0.165 RESID 198 (S): -0.514 ----- ----- ----- ----- 0.161 RESID 199 (D): -2.622 ----- ----- ----- ----- 0.674 RESID 200 (V): -1.817 ----- ----- ----- ----- -0.423 RESID 201 (L): -1.824 ----- ----- ----- ----- -0.194 RESID 202 (F): -0.829 ----- ----- ----- ----- 0.582 RESID 203 (N): -0.986 ----- ----- ----- ----- -0.321 RESID 204 (F): 2.046 ----- ----- ----- ----- -0.892 RESID 205 (N): -4.085 ----- ----- ----- ----- 0.631 RESID 208 (T): -3.489 ----- ----- ----- ----- -0.376 RESID 209 (L): -0.725 ----- ----- ----- ----- 0.530 RESID 210 (K): -0.744 ----- ----- ----- ----- 0.407 RESID 212 (E): 1.159 ----- ----- ----- ----- 1.196 RESID 213 (G): 2.109 ----- ----- ----- ----- -0.728 RESID 214 (Q): -0.653 ----- ----- ----- ----- -0.135 RESID 215 (A): -3.310 ----- ----- ----- ----- -0.497 RESID 216 (A): 0.131 ----- ----- ----- ----- -0.140 RESID 217 (L): 0.489 ----- ----- ----- ----- -0.114 RESID 218 (D): 3.466 ----- ----- ----- ----- 0.897 RESID 219 (Q): 0.486 ----- ----- ----- ----- -0.042 RESID 220 (L): 0.859 ----- ----- ----- ----- -0.398 RESID 221 (Y): -0.288 ----- ----- ----- ----- 0.837 RESID 222 (S): -2.436 ----- ----- ----- ----- -0.246 RESID 223 (Q): -0.692 ----- ----- ----- ----- 0.099 RESID 224 (L): 2.174 ----- ----- ----- ----- 0.218 RESID 225 (S): -4.387 ----- ----- ----- ----- -0.930 RESID 226 (N): 0.001 ----- ----- ----- ----- 0.358 RESID 227 (L): 4.827 ----- ----- ----- ----- 0.419 RESID 228 (D): 8.678 ----- ----- ----- ----- 0.706 RESID 230 (K): -0.578 ----- ----- ----- ----- 0.452 RESID 231 (D): 1.686 ----- ----- ----- ----- 0.734 RESID 232 (G): -0.190 ----- ----- ----- ----- 0.327 RESID 233 (S): 1.160 ----- ----- ----- ----- 1.212 RESID 234 (V): -5.920 ----- ----- ----- ----- 0.644 RESID 235 (V): 2.682 ----- ----- ----- ----- 0.478 RESID 236 (V): -0.814 ----- ----- ----- ----- -0.460 RESID 237 (L): 0.057 ----- ----- ----- ----- 1.268 RESID 238 (G): -1.106 ----- ----- ----- ----- 0.173 RESID 239 (Y): -0.018 ----- ----- ----- ----- 0.244 RESID 240 (T): -2.260 ----- ----- ----- ----- 0.336 RESID 241 (D): -4.290 ----- ----- ----- ----- -1.125 RESID 244 (G): 5.212 ----- ----- ----- ----- -0.067 RESID 245 (S): -0.868 ----- ----- ----- ----- 0.589 RESID 246 (D): -1.819 ----- ----- ----- ----- -0.066 RESID 247 (A): 1.593 ----- ----- ----- ----- 0.228 RESID 248 (Y): 1.173 ----- ----- ----- ----- -0.348 RESID 249 (N): 1.291 ----- ----- ----- ----- 0.138 RESID 250 (Q): 1.665 ----- ----- ----- ----- 0.335 RESID 251 (G): 0.233 ----- ----- ----- ----- -0.239 RESID 252 (L): 1.344 ----- ----- ----- ----- 0.621 RESID 253 (S): -1.760 ----- ----- ----- ----- 0.147 RESID 254 (E): 2.774 ----- ----- ----- ----- -0.484 RESID 255 (R): -0.291 ----- ----- ----- ----- 0.078 RESID 256 (R): 1.374 ----- ----- ----- ----- 0.144 RESID 257 (A): -1.136 ----- ----- ----- ----- -0.125 RESID 258 (Q): -0.844 ----- ----- ----- ----- 0.287 RESID 259 (S): -0.430 ----- ----- ----- ----- -0.062 RESID 260 (V): -0.916 ----- ----- ----- ----- -0.765 RESID 261 (V): 0.087 ----- ----- ----- ----- 0.172 RESID 262 (D): -1.401 ----- ----- ----- ----- 0.278 RESID 263 (Y): 1.305 ----- ----- ----- ----- 0.312 RESID 264 (L): 0.936 ----- ----- ----- ----- 0.605 RESID 265 (I): 2.482 ----- ----- ----- ----- 0.463 RESID 266 (S): 4.390 ----- ----- ----- ----- 0.063 RESID 267 (K): 0.325 ----- ----- ----- ----- 0.069 RESID 268 (G): -4.052 ----- ----- ----- ----- -0.504 RESID 269 (I): 3.744 ----- ----- ----- ----- 0.296 RESID 271 (A): -0.159 ----- ----- ----- ----- 0.174 RESID 272 (D): -4.376 ----- ----- ----- ----- 0.249 RESID 273 (K): -1.231 ----- ----- ----- ----- 0.159 RESID 274 (I): 3.604 ----- ----- ----- ----- 0.071 RESID 275 (S): 3.765 ----- ----- ----- ----- -0.159 RESID 276 (A): -5.284 ----- ----- ----- ----- 0.058 RESID 277 (R): -5.375 ----- ----- ----- ----- 0.072 RESID 278 (G): 0.681 ----- ----- ----- ----- 0.648 RESID 279 (M): -1.454 ----- ----- ----- ----- 1.042 RESID 280 (G): 2.916 ----- ----- ----- ----- 1.025 RESID 281 (E): 0.565 ----- ----- ----- ----- 0.620 RESID 282 (S): 1.026 ----- ----- ----- ----- -0.519 RESID 283 (N): -2.378 ----- ----- ----- ----- 1.343 RESID 285 (V): 6.004 ----- ----- ----- ----- 0.634 RESID 286 (T): -1.718 ----- ----- ----- ----- 2.596 RESID 287 (G): 2.591 ----- ----- ----- ----- -1.538 RESID 288 (N): 8.466 ----- ----- ----- ----- 1.325 RESID 289 (T): -1.464 ----- ----- ----- ----- 0.588 RESID 290 (C): -3.359 ----- ----- ----- ----- 0.143 RESID 291 (D): -1.650 ----- ----- ----- ----- 0.797 RESID 292 (N): 5.999 ----- ----- ----- ----- 0.008 RESID 293 (V): 2.975 ----- ----- ----- ----- -0.256 RESID 294 (K): 1.283 ----- ----- ----- ----- 0.003 RESID 295 (Q): 0.371 ----- ----- ----- ----- -0.048 RESID 296 (R): 0.109 ----- ----- ----- ----- -0.174 RESID 297 (A): -1.482 ----- ----- ----- ----- 0.244 RESID 298 (A): -1.713 ----- ----- ----- ----- -1.186 RESID 299 (L): 4.752 ----- ----- ----- ----- 0.397 RESID 300 (I): 1.114 ----- ----- ----- ----- -0.127 RESID 301 (D): 1.287 ----- ----- ----- ----- -0.397 RESID 302 (C): 4.088 ----- ----- ----- ----- 0.672 RESID 303 (L): -4.540 ----- ----- ----- ----- -0.137 RESID 304 (A): -0.426 ----- ----- ----- ----- -0.108 RESID 306 (D): -3.982 ----- ----- ----- ----- 0.184 RESID 307 (R): -3.573 ----- ----- ----- ----- -0.300 RESID 308 (R): 3.444 ----- ----- ----- ----- -0.788 RESID 309 (V): -3.166 ----- ----- ----- ----- 0.398 RESID 310 (E): -3.145 ----- ----- ----- ----- 1.091 RESID 311 (I): -4.266 ----- ----- ----- ----- 0.729 RESID 312 (E): -2.108 ----- ----- ----- ----- 0.240 RESID 313 (V): -1.145 ----- ----- ----- ----- 0.982 RESID 314 (K): 3.429 ----- ----- ----- ----- 0.582 RESID 315 (G): 0.064 ----- ----- ----- ----- 0.073 RESID 316 (I): 0.303 ----- ----- ----- ----- 0.745 RESID 317 (K): -0.382 ----- ----- ----- ----- -0.309 RESID 318 (D): 3.213 ----- ----- ----- ----- 0.211 RESID 319 (V): 1.694 ----- ----- ----- ----- 0.311 RESID 320 (V): 2.120 ----- ----- ----- ----- 0.045 RESID 321 (T): 1.632 ----- ----- ----- ----- 0.212 RESID 322 (Q): 0.268 ----- ----- ----- ----- -0.102 RESID 324 (Q): 0.994 ----- ----- ----- ----- 0.221 DATA CS_STAT_INFO N RMS: 2.772 ppm Count: 126 Average Difference: 0.089 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.586 ppm Count: 126 Average Difference: -0.179 +/- 0.560 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 122.224 -0.893 RESID 189 (V): H 8.262 8.262 8.318 -0.056 RESID 190 (Q): N 124.616 124.616 126.651 -2.035 RESID 190 (Q): H 8.794 8.794 8.604 0.190 RESID 191 (T): N 116.998 116.998 121.251 -4.253 RESID 191 (T): H 8.325 8.325 8.478 -0.153 RESID 192 (K): N 124.172 124.172 125.558 -1.386 RESID 192 (K): H 9.005 9.005 8.743 0.262 RESID 193 (H): N 120.545 120.545 118.829 1.716 RESID 193 (H): H 8.314 8.314 8.106 0.208 RESID 194 (F): N 122.258 122.258 124.435 -2.177 RESID 194 (F): H 9.093 9.093 8.921 0.172 RESID 195 (T): N 118.977 118.977 121.401 -2.424 RESID 195 (T): H 8.943 8.943 8.754 0.189 RESID 196 (L): N 127.633 127.633 130.030 -2.397 RESID 196 (L): H 9.382 9.382 8.941 0.441 RESID 197 (K): N 122.163 122.163 125.798 -3.635 RESID 197 (K): H 8.893 8.893 8.738 0.155 RESID 198 (S): N 123.132 123.132 123.116 0.016 RESID 198 (S): H 8.641 8.641 8.552 0.089 RESID 199 (D): N 118.369 118.369 120.945 -2.576 RESID 199 (D): H 9.135 9.135 8.320 0.815 RESID 200 (V): N 116.774 116.774 118.243 -1.469 RESID 200 (V): H 6.855 6.855 7.179 -0.324 RESID 201 (L): N 115.293 115.293 117.354 -2.061 RESID 201 (L): H 6.924 6.924 6.994 -0.070 RESID 202 (F): N 111.272 111.272 111.093 0.179 RESID 202 (F): H 7.778 7.778 6.892 0.886 RESID 203 (N): N 119.638 119.638 120.370 -0.732 RESID 203 (N): H 8.508 8.508 8.721 -0.213 RESID 204 (F): N 120.488 120.488 118.122 2.366 RESID 204 (F): H 7.482 7.482 7.980 -0.498 RESID 205 (N): N 114.473 114.473 118.530 -4.057 RESID 205 (N): H 8.622 8.622 6.951 1.671 RESID 208 (T): N 109.984 109.984 115.397 -5.413 RESID 208 (T): H 7.197 7.197 7.641 -0.444 RESID 209 (L): N 124.628 124.628 124.734 -0.106 RESID 209 (L): H 8.874 8.874 8.206 0.668 RESID 210 (K): N 123.663 123.663 123.219 0.444 RESID 210 (K): H 8.481 8.481 8.158 0.323 RESID 212 (E): N 118.009 118.009 116.882 1.127 RESID 212 (E): H 10.086 10.086 8.890 1.196 RESID 213 (G): N 110.379 110.379 108.168 2.211 RESID 213 (G): H 7.619 7.619 8.277 -0.658 RESID 214 (Q): N 121.362 121.362 121.999 -0.637 RESID 214 (Q): H 7.815 7.815 8.028 -0.213 RESID 215 (A): N 118.897 118.897 122.207 -3.310 RESID 215 (A): H 7.831 7.831 8.272 -0.441 RESID 216 (A): N 120.925 120.925 120.810 0.115 RESID 216 (A): H 7.528 7.528 7.652 -0.124 RESID 217 (L): N 119.535 119.535 118.857 0.678 RESID 217 (L): H 7.930 7.930 8.053 -0.123 RESID 218 (D): N 123.523 123.523 120.228 3.295 RESID 218 (D): H 9.000 9.000 8.119 0.881 RESID 219 (Q): N 119.786 119.786 119.267 0.519 RESID 219 (Q): H 7.715 7.715 7.754 -0.039 RESID 220 (L): N 121.571 121.571 120.711 0.860 RESID 220 (L): H 7.750 7.750 8.073 -0.323 RESID 221 (Y): N 119.360 119.360 119.699 -0.339 RESID 221 (Y): H 8.841 8.841 7.927 0.914 RESID 222 (S): N 113.313 113.313 114.359 -1.046 RESID 222 (S): H 7.811 7.811 7.917 -0.106 RESID 223 (Q): N 118.639 118.639 119.991 -1.352 RESID 223 (Q): H 7.670 7.670 7.696 -0.026 RESID 224 (L): N 117.925 117.925 115.239 2.686 RESID 224 (L): H 7.578 7.578 7.209 0.369 RESID 225 (S): N 112.354 112.354 116.279 -3.925 RESID 225 (S): H 7.193 7.193 8.233 -1.040 RESID 226 (N): N 119.790 119.790 119.985 -0.195 RESID 226 (N): H 8.240 8.240 7.666 0.574 RESID 227 (L): N 121.369 121.369 116.653 4.716 RESID 227 (L): H 7.523 7.523 7.202 0.321 RESID 228 (D): N 127.654 127.654 120.101 7.553 RESID 228 (D): H 8.908 8.908 8.190 0.718 RESID 230 (K): N 118.263 118.263 119.322 -1.059 RESID 230 (K): H 8.212 8.212 7.799 0.413 RESID 231 (D): N 117.200 117.200 115.558 1.642 RESID 231 (D): H 8.521 8.521 7.866 0.655 RESID 232 (G): N 109.151 109.151 109.850 -0.699 RESID 232 (G): H 8.007 8.007 7.720 0.287 RESID 233 (S): N 116.106 116.106 115.343 0.763 RESID 233 (S): H 8.668 8.668 7.422 1.246 RESID 234 (V): N 121.897 121.897 127.557 -5.660 RESID 234 (V): H 9.039 9.039 8.480 0.559 RESID 235 (V): N 129.796 129.796 127.688 2.108 RESID 235 (V): H 9.227 9.227 8.489 0.738 RESID 236 (V): N 127.617 127.617 128.927 -1.310 RESID 236 (V): H 8.820 8.820 9.337 -0.517 RESID 237 (L): N 127.719 127.719 127.267 0.452 RESID 237 (L): H 9.732 9.732 8.465 1.267 RESID 238 (G): N 108.192 108.192 109.178 -0.986 RESID 238 (G): H 8.608 8.608 8.468 0.140 RESID 239 (Y): N 122.266 122.266 123.400 -1.134 RESID 239 (Y): H 8.546 8.546 8.505 0.041 RESID 240 (T): N 112.806 112.806 120.537 -7.731 RESID 240 (T): H 8.735 8.735 8.172 0.563 RESID 241 (D): N 114.484 114.484 119.210 -4.726 RESID 241 (D): H 7.098 7.098 8.285 -1.187 RESID 244 (G): N 114.651 114.651 108.926 5.725 RESID 244 (G): H 8.556 8.556 8.339 0.217 RESID 245 (S): N 115.483 115.483 118.759 -3.276 RESID 245 (S): H 8.386 8.386 7.935 0.451 RESID 246 (D): N 125.775 125.775 126.516 -0.741 RESID 246 (D): H 8.843 8.843 8.912 -0.069 RESID 247 (A): N 122.858 122.858 123.383 -0.525 RESID 247 (A): H 8.493 8.493 8.257 0.236 RESID 248 (Y): N 120.739 120.739 119.095 1.644 RESID 248 (Y): H 7.837 7.837 8.328 -0.491 RESID 249 (N): N 119.607 119.607 118.059 1.548 RESID 249 (N): H 8.653 8.653 8.212 0.441 RESID 250 (Q): N 122.604 122.604 121.006 1.598 RESID 250 (Q): H 8.697 8.697 8.356 0.341 RESID 251 (G): N 108.054 108.054 107.470 0.584 RESID 251 (G): H 7.806 7.806 8.050 -0.244 RESID 252 (L): N 122.869 122.869 121.571 1.298 RESID 252 (L): H 8.289 8.289 7.618 0.671 RESID 253 (S): N 114.363 114.363 116.289 -1.926 RESID 253 (S): H 8.476 8.476 8.312 0.164 RESID 254 (E): N 125.148 125.148 121.896 3.252 RESID 254 (E): H 7.619 7.619 8.081 -0.462 RESID 255 (R): N 118.707 118.707 118.608 0.099 RESID 255 (R): H 8.113 8.113 7.965 0.148 RESID 256 (R): N 119.645 119.645 120.092 -0.447 RESID 256 (R): H 8.521 8.521 8.263 0.258 RESID 257 (A): N 121.005 121.005 120.217 0.788 RESID 257 (A): H 7.900 7.900 7.999 -0.099 RESID 258 (Q): N 117.150 117.150 119.003 -1.853 RESID 258 (Q): H 8.503 8.503 8.517 -0.014 RESID 259 (S): N 116.383 116.383 116.317 0.066 RESID 259 (S): H 8.365 8.365 8.394 -0.029 RESID 260 (V): N 121.286 121.286 122.298 -1.012 RESID 260 (V): H 7.644 7.644 7.782 -0.138 RESID 261 (V): N 120.921 120.921 120.557 0.364 RESID 261 (V): H 8.116 8.116 8.280 -0.164 RESID 262 (D): N 119.045 119.045 119.824 -0.779 RESID 262 (D): H 9.281 9.281 8.602 0.679 RESID 263 (Y): N 121.715 121.715 119.946 1.769 RESID 263 (Y): H 7.997 7.997 7.579 0.418 RESID 264 (L): N 120.621 120.621 118.837 1.784 RESID 264 (L): H 8.541 8.541 7.892 0.649 RESID 265 (I): N 122.604 122.604 119.233 3.371 RESID 265 (I): H 9.108 9.108 7.673 1.435 RESID 266 (S): N 118.909 118.909 116.591 2.318 RESID 266 (S): H 7.845 7.845 7.750 0.095 RESID 267 (K): N 119.433 119.433 119.111 0.322 RESID 267 (K): H 7.156 7.156 7.640 -0.484 RESID 268 (G): N 102.890 102.890 106.510 -3.620 RESID 268 (G): H 7.367 7.367 7.993 -0.626 RESID 269 (I): N 125.099 125.099 123.708 1.391 RESID 269 (I): H 8.056 8.056 7.453 0.603 RESID 271 (A): N 125.137 125.137 125.522 -0.385 RESID 271 (A): H 8.715 8.715 8.547 0.168 RESID 272 (D): N 110.817 110.817 112.906 -2.089 RESID 272 (D): H 8.482 8.482 8.196 0.286 RESID 273 (K): N 117.412 117.412 119.463 -2.051 RESID 273 (K): H 7.887 7.887 7.641 0.246 RESID 274 (I): N 116.649 116.649 113.000 3.649 RESID 274 (I): H 7.339 7.339 7.298 0.041 RESID 275 (S): N 118.157 118.157 114.369 3.788 RESID 275 (S): H 7.936 7.936 8.389 -0.453 RESID 276 (A): N 123.086 123.086 128.802 -5.716 RESID 276 (A): H 8.679 8.679 8.647 0.032 RESID 277 (R): N 119.691 119.691 121.445 -1.754 RESID 277 (R): H 9.013 9.013 8.575 0.438 RESID 278 (G): N 112.485 112.485 109.481 3.004 RESID 278 (G): H 9.350 9.350 8.472 0.878 RESID 279 (M): N 123.602 123.602 121.165 2.437 RESID 279 (M): H 8.917 8.917 9.072 -0.155 RESID 280 (G): N 110.641 110.641 109.948 0.693 RESID 280 (G): H 8.711 8.711 7.722 0.989 RESID 281 (E): N 122.478 122.478 120.826 1.652 RESID 281 (E): H 8.661 8.661 8.425 0.236 RESID 282 (S): N 117.410 117.410 115.769 1.641 RESID 282 (S): H 7.902 7.902 8.263 -0.361 RESID 283 (N): N 114.298 114.298 119.157 -4.859 RESID 283 (N): H 8.998 8.998 8.340 0.658 RESID 285 (V): N 124.829 124.829 117.670 7.159 RESID 285 (V): H 8.518 8.518 8.190 0.328 RESID 286 (T): N 113.159 113.159 114.338 -1.179 RESID 286 (T): H 10.189 10.189 8.310 1.879 RESID 287 (G): N 110.132 110.132 107.692 2.440 RESID 287 (G): H 7.312 7.312 8.839 -1.527 RESID 288 (N): N 126.937 126.937 117.981 8.956 RESID 288 (N): H 9.098 9.098 7.620 1.478 RESID 289 (T): N 115.267 115.267 113.802 1.465 RESID 289 (T): H 8.611 8.611 8.207 0.404 RESID 290 (C): N 117.405 117.405 121.634 -4.229 RESID 290 (C): H 8.551 8.551 8.474 0.077 RESID 291 (D): N 122.053 122.053 122.777 -0.724 RESID 291 (D): H 8.687 8.687 7.809 0.878 RESID 292 (N): N 121.647 121.647 116.583 5.064 RESID 292 (N): H 8.755 8.755 8.282 0.473 RESID 293 (V): N 122.778 122.778 120.408 2.370 RESID 293 (V): H 7.398 7.398 7.491 -0.093 RESID 294 (K): N 125.245 125.245 124.721 0.524 RESID 294 (K): H 8.385 8.385 8.473 -0.088 RESID 295 (Q): N 120.298 120.298 118.614 1.684 RESID 295 (Q): H 7.778 7.778 7.652 0.126 RESID 296 (R): N 126.561 126.561 127.341 -0.780 RESID 296 (R): H 8.793 8.793 8.988 -0.195 RESID 297 (A): N 119.550 119.550 121.020 -1.470 RESID 297 (A): H 8.687 8.687 8.443 0.244 RESID 298 (A): N 119.106 119.106 120.807 -1.701 RESID 298 (A): H 7.075 7.075 8.165 -1.090 RESID 299 (L): N 124.787 124.787 120.029 4.758 RESID 299 (L): H 8.705 8.705 8.176 0.529 RESID 300 (I): N 119.258 119.258 118.221 1.037 RESID 300 (I): H 8.318 8.318 8.439 -0.121 RESID 301 (D): N 119.186 119.186 117.667 1.519 RESID 301 (D): H 7.489 7.489 7.993 -0.504 RESID 302 (C): N 122.732 122.732 118.699 4.033 RESID 302 (C): H 8.463 8.463 7.718 0.745 RESID 303 (L): N 114.848 114.848 120.682 -5.834 RESID 303 (L): H 8.087 8.087 8.457 -0.370 RESID 304 (A): N 122.942 122.942 124.033 -1.091 RESID 304 (A): H 7.335 7.335 8.047 -0.712 RESID 306 (D): N 112.399 112.399 116.407 -4.008 RESID 306 (D): H 8.061 8.061 7.605 0.456 RESID 307 (R): N 117.200 117.200 119.125 -1.925 RESID 307 (R): H 7.577 7.577 7.625 -0.048 RESID 308 (R): N 124.332 124.332 122.270 2.062 RESID 308 (R): H 7.753 7.753 8.586 -0.833 RESID 309 (V): N 118.897 118.897 121.723 -2.826 RESID 309 (V): H 9.020 9.020 8.776 0.244 RESID 310 (E): N 125.678 125.678 128.470 -2.792 RESID 310 (E): H 9.652 9.652 8.689 0.963 RESID 311 (I): N 122.760 122.760 127.064 -4.304 RESID 311 (I): H 9.405 9.405 8.730 0.675 RESID 312 (E): N 127.936 127.936 129.443 -1.507 RESID 312 (E): H 9.367 9.367 9.016 0.351 RESID 313 (V): N 126.568 126.568 124.989 1.579 RESID 313 (V): H 9.181 9.181 8.152 1.029 RESID 314 (K): N 128.273 128.273 126.432 1.841 RESID 314 (K): H 9.095 9.095 8.780 0.315 RESID 315 (G): N 108.188 108.188 112.204 -4.016 RESID 315 (G): H 8.446 8.446 8.716 -0.270 RESID 316 (I): N 119.528 119.528 119.899 -0.371 RESID 316 (I): H 7.953 7.953 7.478 0.475 RESID 317 (K): N 127.180 127.180 126.081 1.099 RESID 317 (K): H 8.210 8.210 8.116 0.094 RESID 318 (D): N 122.691 122.691 124.663 -1.972 RESID 318 (D): H 8.422 8.422 8.478 -0.056 RESID 319 (V): N 120.583 120.583 124.712 -4.129 RESID 319 (V): H 8.223 8.223 8.374 -0.151 RESID 320 (V): N 124.833 124.833 126.197 -1.364 RESID 320 (V): H 8.361 8.361 8.412 -0.051 RESID 321 (T): N 119.444 119.444 118.845 0.599 RESID 321 (T): H 8.351 8.351 8.125 0.226 RESID 322 (Q): N 124.373 124.373 121.059 3.314 RESID 322 (Q): H 8.458 8.458 8.445 0.013 RESID 324 (Q): N 121.431 121.431 120.755 0.676 RESID 324 (Q): H 8.539 8.539 8.620 -0.081 N HA C CA CB H RESID 190 (Q): -2.035 ----- ----- ----- ----- 0.190 RESID 191 (T): -4.253 ----- ----- ----- ----- -0.153 RESID 192 (K): -1.386 ----- ----- ----- ----- 0.262 RESID 193 (H): 1.716 ----- ----- ----- ----- 0.208 RESID 194 (F): -2.177 ----- ----- ----- ----- 0.172 RESID 195 (T): -2.424 ----- ----- ----- ----- 0.189 RESID 196 (L): -2.397 ----- ----- ----- ----- 0.441 RESID 197 (K): -3.635 ----- ----- ----- ----- 0.155 RESID 198 (S): 0.016 ----- ----- ----- ----- 0.089 RESID 199 (D): -2.576 ----- ----- ----- ----- 0.815 RESID 200 (V): -1.469 ----- ----- ----- ----- -0.324 RESID 201 (L): -2.061 ----- ----- ----- ----- -0.070 RESID 202 (F): 0.179 ----- ----- ----- ----- 0.886 RESID 203 (N): -0.732 ----- ----- ----- ----- -0.213 RESID 204 (F): 2.366 ----- ----- ----- ----- -0.498 RESID 205 (N): -4.057 ----- ----- ----- ----- 1.671 RESID 208 (T): -5.413 ----- ----- ----- ----- -0.444 RESID 209 (L): -0.106 ----- ----- ----- ----- 0.668 RESID 210 (K): 0.444 ----- ----- ----- ----- 0.323 RESID 212 (E): 1.127 ----- ----- ----- ----- 1.196 RESID 213 (G): 2.211 ----- ----- ----- ----- -0.658 RESID 214 (Q): -0.637 ----- ----- ----- ----- -0.213 RESID 215 (A): -3.310 ----- ----- ----- ----- -0.441 RESID 216 (A): 0.115 ----- ----- ----- ----- -0.124 RESID 217 (L): 0.678 ----- ----- ----- ----- -0.123 RESID 218 (D): 3.295 ----- ----- ----- ----- 0.881 RESID 219 (Q): 0.519 ----- ----- ----- ----- -0.039 RESID 220 (L): 0.860 ----- ----- ----- ----- -0.323 RESID 221 (Y): -0.339 ----- ----- ----- ----- 0.914 RESID 222 (S): -1.046 ----- ----- ----- ----- -0.106 RESID 223 (Q): -1.352 ----- ----- ----- ----- -0.026 RESID 224 (L): 2.686 ----- ----- ----- ----- 0.369 RESID 225 (S): -3.925 ----- ----- ----- ----- -1.040 RESID 226 (N): -0.195 ----- ----- ----- ----- 0.574 RESID 227 (L): 4.716 ----- ----- ----- ----- 0.321 RESID 228 (D): 7.553 ----- ----- ----- ----- 0.718 RESID 230 (K): -1.059 ----- ----- ----- ----- 0.413 RESID 231 (D): 1.642 ----- ----- ----- ----- 0.655 RESID 232 (G): -0.699 ----- ----- ----- ----- 0.287 RESID 233 (S): 0.763 ----- ----- ----- ----- 1.246 RESID 234 (V): -5.660 ----- ----- ----- ----- 0.559 RESID 235 (V): 2.108 ----- ----- ----- ----- 0.738 RESID 236 (V): -1.310 ----- ----- ----- ----- -0.517 RESID 237 (L): 0.452 ----- ----- ----- ----- 1.267 RESID 238 (G): -0.986 ----- ----- ----- ----- 0.140 RESID 239 (Y): -1.134 ----- ----- ----- ----- 0.041 RESID 240 (T): -7.731 ----- ----- ----- ----- 0.563 RESID 241 (D): -4.726 ----- ----- ----- ----- -1.187 RESID 244 (G): 5.725 ----- ----- ----- ----- 0.217 RESID 245 (S): -3.276 ----- ----- ----- ----- 0.451 RESID 246 (D): -0.741 ----- ----- ----- ----- -0.069 RESID 247 (A): -0.525 ----- ----- ----- ----- 0.236 RESID 248 (Y): 1.644 ----- ----- ----- ----- -0.491 RESID 249 (N): 1.548 ----- ----- ----- ----- 0.441 RESID 250 (Q): 1.598 ----- ----- ----- ----- 0.341 RESID 251 (G): 0.584 ----- ----- ----- ----- -0.244 RESID 252 (L): 1.298 ----- ----- ----- ----- 0.671 RESID 253 (S): -1.926 ----- ----- ----- ----- 0.164 RESID 254 (E): 3.252 ----- ----- ----- ----- -0.462 RESID 255 (R): 0.099 ----- ----- ----- ----- 0.148 RESID 256 (R): -0.447 ----- ----- ----- ----- 0.258 RESID 257 (A): 0.788 ----- ----- ----- ----- -0.099 RESID 258 (Q): -1.853 ----- ----- ----- ----- -0.014 RESID 259 (S): 0.066 ----- ----- ----- ----- -0.029 RESID 260 (V): -1.012 ----- ----- ----- ----- -0.138 RESID 261 (V): 0.364 ----- ----- ----- ----- -0.164 RESID 262 (D): -0.779 ----- ----- ----- ----- 0.679 RESID 263 (Y): 1.769 ----- ----- ----- ----- 0.418 RESID 264 (L): 1.784 ----- ----- ----- ----- 0.649 RESID 265 (I): 3.371 ----- ----- ----- ----- 1.435 RESID 266 (S): 2.318 ----- ----- ----- ----- 0.095 RESID 267 (K): 0.322 ----- ----- ----- ----- -0.484 RESID 268 (G): -3.620 ----- ----- ----- ----- -0.626 RESID 269 (I): 1.391 ----- ----- ----- ----- 0.603 RESID 271 (A): -0.385 ----- ----- ----- ----- 0.168 RESID 272 (D): -2.089 ----- ----- ----- ----- 0.286 RESID 273 (K): -2.051 ----- ----- ----- ----- 0.246 RESID 274 (I): 3.649 ----- ----- ----- ----- 0.041 RESID 275 (S): 3.788 ----- ----- ----- ----- -0.453 RESID 276 (A): -5.716 ----- ----- ----- ----- 0.032 RESID 277 (R): -1.754 ----- ----- ----- ----- 0.438 RESID 278 (G): 3.004 ----- ----- ----- ----- 0.878 RESID 279 (M): 2.437 ----- ----- ----- ----- -0.155 RESID 280 (G): 0.693 ----- ----- ----- ----- 0.989 RESID 281 (E): 1.652 ----- ----- ----- ----- 0.236 RESID 282 (S): 1.641 ----- ----- ----- ----- -0.361 RESID 283 (N): -4.859 ----- ----- ----- ----- 0.658 RESID 285 (V): 7.159 ----- ----- ----- ----- 0.328 RESID 286 (T): -1.179 ----- ----- ----- ----- 1.879 RESID 287 (G): 2.440 ----- ----- ----- ----- -1.527 RESID 288 (N): 8.956 ----- ----- ----- ----- 1.478 RESID 289 (T): 1.465 ----- ----- ----- ----- 0.404 RESID 290 (C): -4.229 ----- ----- ----- ----- 0.077 RESID 291 (D): -0.724 ----- ----- ----- ----- 0.878 RESID 292 (N): 5.064 ----- ----- ----- ----- 0.473 RESID 293 (V): 2.370 ----- ----- ----- ----- -0.093 RESID 294 (K): 0.524 ----- ----- ----- ----- -0.088 RESID 295 (Q): 1.684 ----- ----- ----- ----- 0.126 RESID 296 (R): -0.780 ----- ----- ----- ----- -0.195 RESID 297 (A): -1.470 ----- ----- ----- ----- 0.244 RESID 298 (A): -1.701 ----- ----- ----- ----- -1.090 RESID 299 (L): 4.758 ----- ----- ----- ----- 0.529 RESID 300 (I): 1.037 ----- ----- ----- ----- -0.121 RESID 301 (D): 1.519 ----- ----- ----- ----- -0.504 RESID 302 (C): 4.033 ----- ----- ----- ----- 0.745 RESID 303 (L): -5.834 ----- ----- ----- ----- -0.370 RESID 304 (A): -1.091 ----- ----- ----- ----- -0.712 RESID 306 (D): -4.008 ----- ----- ----- ----- 0.456 RESID 307 (R): -1.925 ----- ----- ----- ----- -0.048 RESID 308 (R): 2.062 ----- ----- ----- ----- -0.833 RESID 309 (V): -2.826 ----- ----- ----- ----- 0.244 RESID 310 (E): -2.792 ----- ----- ----- ----- 0.963 RESID 311 (I): -4.304 ----- ----- ----- ----- 0.675 RESID 312 (E): -1.507 ----- ----- ----- ----- 0.351 RESID 313 (V): 1.579 ----- ----- ----- ----- 1.029 RESID 314 (K): 1.841 ----- ----- ----- ----- 0.315 RESID 315 (G): -4.016 ----- ----- ----- ----- -0.270 RESID 316 (I): -0.371 ----- ----- ----- ----- 0.475 RESID 317 (K): 1.099 ----- ----- ----- ----- 0.094 RESID 318 (D): -1.972 ----- ----- ----- ----- -0.056 RESID 319 (V): -4.129 ----- ----- ----- ----- -0.151 RESID 320 (V): -1.364 ----- ----- ----- ----- -0.051 RESID 321 (T): 0.599 ----- ----- ----- ----- 0.226 RESID 322 (Q): 3.314 ----- ----- ----- ----- 0.013 RESID 324 (Q): 0.676 ----- ----- ----- ----- -0.081 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 126 Average Difference: 0.131 +/- 2.839 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.590 ppm Count: 126 Average Difference: -0.184 +/- 0.563 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 121.815 -0.484 RESID 189 (V): H 8.262 8.262 8.174 0.088 RESID 190 (Q): N 124.616 124.616 126.015 -1.399 RESID 190 (Q): H 8.794 8.794 8.406 0.388 RESID 191 (T): N 116.998 116.998 121.497 -4.499 RESID 191 (T): H 8.325 8.325 8.500 -0.175 RESID 192 (K): N 124.172 124.172 124.415 -0.243 RESID 192 (K): H 9.005 9.005 8.785 0.220 RESID 193 (H): N 120.545 120.545 118.092 2.453 RESID 193 (H): H 8.314 8.314 8.194 0.120 RESID 194 (F): N 122.258 122.258 124.983 -2.725 RESID 194 (F): H 9.093 9.093 8.851 0.242 RESID 195 (T): N 118.977 118.977 121.367 -2.390 RESID 195 (T): H 8.943 8.943 8.769 0.174 RESID 196 (L): N 127.633 127.633 130.281 -2.648 RESID 196 (L): H 9.382 9.382 8.918 0.464 RESID 197 (K): N 122.163 122.163 125.933 -3.770 RESID 197 (K): H 8.893 8.893 8.755 0.138 RESID 198 (S): N 123.132 123.132 122.661 0.471 RESID 198 (S): H 8.641 8.641 8.643 -0.002 RESID 199 (D): N 118.369 118.369 121.002 -2.633 RESID 199 (D): H 9.135 9.135 8.344 0.791 RESID 200 (V): N 116.774 116.774 117.988 -1.214 RESID 200 (V): H 6.855 6.855 7.350 -0.495 RESID 201 (L): N 115.293 115.293 116.912 -1.619 RESID 201 (L): H 6.924 6.924 7.031 -0.107 RESID 202 (F): N 111.272 111.272 112.142 -0.870 RESID 202 (F): H 7.778 7.778 7.103 0.675 RESID 203 (N): N 119.638 119.638 121.653 -2.015 RESID 203 (N): H 8.508 8.508 8.811 -0.303 RESID 204 (F): N 120.488 120.488 118.093 2.395 RESID 204 (F): H 7.482 7.482 8.199 -0.717 RESID 205 (N): N 114.473 114.473 117.243 -2.770 RESID 205 (N): H 8.622 8.622 7.907 0.715 RESID 208 (T): N 109.984 109.984 113.457 -3.473 RESID 208 (T): H 7.197 7.197 7.541 -0.344 RESID 209 (L): N 124.628 124.628 125.444 -0.816 RESID 209 (L): H 8.874 8.874 8.301 0.573 RESID 210 (K): N 123.663 123.663 123.472 0.191 RESID 210 (K): H 8.481 8.481 8.190 0.291 RESID 212 (E): N 118.009 118.009 116.854 1.155 RESID 212 (E): H 10.086 10.086 8.878 1.208 RESID 213 (G): N 110.379 110.379 108.045 2.334 RESID 213 (G): H 7.619 7.619 8.312 -0.693 RESID 214 (Q): N 121.362 121.362 121.859 -0.497 RESID 214 (Q): H 7.815 7.815 7.917 -0.102 RESID 215 (A): N 118.897 118.897 122.195 -3.298 RESID 215 (A): H 7.831 7.831 8.133 -0.302 RESID 216 (A): N 120.925 120.925 120.757 0.168 RESID 216 (A): H 7.528 7.528 7.646 -0.118 RESID 217 (L): N 119.535 119.535 118.721 0.814 RESID 217 (L): H 7.930 7.930 8.073 -0.143 RESID 218 (D): N 123.523 123.523 120.181 3.342 RESID 218 (D): H 9.000 9.000 8.220 0.780 RESID 219 (Q): N 119.786 119.786 119.384 0.402 RESID 219 (Q): H 7.715 7.715 7.843 -0.128 RESID 220 (L): N 121.571 121.571 121.364 0.207 RESID 220 (L): H 7.750 7.750 7.976 -0.226 RESID 221 (Y): N 119.360 119.360 119.765 -0.405 RESID 221 (Y): H 8.841 8.841 8.137 0.704 RESID 222 (S): N 113.313 113.313 114.778 -1.465 RESID 222 (S): H 7.811 7.811 7.810 0.001 RESID 223 (Q): N 118.639 118.639 119.253 -0.614 RESID 223 (Q): H 7.670 7.670 7.514 0.156 RESID 224 (L): N 117.925 117.925 116.126 1.799 RESID 224 (L): H 7.578 7.578 7.253 0.325 RESID 225 (S): N 112.354 112.354 116.668 -4.314 RESID 225 (S): H 7.193 7.193 8.141 -0.948 RESID 226 (N): N 119.790 119.790 118.978 0.812 RESID 226 (N): H 8.240 8.240 7.666 0.574 RESID 227 (L): N 121.369 121.369 118.151 3.218 RESID 227 (L): H 7.523 7.523 7.155 0.368 RESID 228 (D): N 127.654 127.654 123.564 4.090 RESID 228 (D): H 8.908 8.908 8.306 0.602 RESID 230 (K): N 118.263 118.263 117.954 0.309 RESID 230 (K): H 8.212 8.212 7.982 0.230 RESID 231 (D): N 117.200 117.200 114.955 2.245 RESID 231 (D): H 8.521 8.521 7.628 0.893 RESID 232 (G): N 109.151 109.151 109.146 0.005 RESID 232 (G): H 8.007 8.007 7.703 0.304 RESID 233 (S): N 116.106 116.106 114.926 1.180 RESID 233 (S): H 8.668 8.668 7.408 1.260 RESID 234 (V): N 121.897 121.897 129.409 -7.512 RESID 234 (V): H 9.039 9.039 8.384 0.655 RESID 235 (V): N 129.796 129.796 129.120 0.676 RESID 235 (V): H 9.227 9.227 8.502 0.725 RESID 236 (V): N 127.617 127.617 128.777 -1.160 RESID 236 (V): H 8.820 8.820 9.223 -0.403 RESID 237 (L): N 127.719 127.719 128.347 -0.628 RESID 237 (L): H 9.732 9.732 8.438 1.294 RESID 238 (G): N 108.192 108.192 109.421 -1.229 RESID 238 (G): H 8.608 8.608 8.501 0.107 RESID 239 (Y): N 122.266 122.266 123.817 -1.551 RESID 239 (Y): H 8.546 8.546 8.576 -0.030 RESID 240 (T): N 112.806 112.806 119.250 -6.444 RESID 240 (T): H 8.735 8.735 8.237 0.498 RESID 241 (D): N 114.484 114.484 118.857 -4.373 RESID 241 (D): H 7.098 7.098 8.211 -1.113 RESID 244 (G): N 114.651 114.651 109.079 5.572 RESID 244 (G): H 8.556 8.556 8.308 0.248 RESID 245 (S): N 115.483 115.483 116.709 -1.226 RESID 245 (S): H 8.386 8.386 7.783 0.603 RESID 246 (D): N 125.775 125.775 129.898 -4.123 RESID 246 (D): H 8.843 8.843 8.974 -0.131 RESID 247 (A): N 122.858 122.858 123.018 -0.160 RESID 247 (A): H 8.493 8.493 8.212 0.281 RESID 248 (Y): N 120.739 120.739 120.209 0.530 RESID 248 (Y): H 7.837 7.837 7.838 -0.001 RESID 249 (N): N 119.607 119.607 117.862 1.745 RESID 249 (N): H 8.653 8.653 8.295 0.358 RESID 250 (Q): N 122.604 122.604 118.870 3.734 RESID 250 (Q): H 8.697 8.697 8.568 0.129 RESID 251 (G): N 108.054 108.054 108.134 -0.080 RESID 251 (G): H 7.806 7.806 8.318 -0.511 RESID 252 (L): N 122.869 122.869 121.392 1.477 RESID 252 (L): H 8.289 8.289 7.899 0.391 RESID 253 (S): N 114.363 114.363 116.298 -1.935 RESID 253 (S): H 8.476 8.476 8.262 0.214 RESID 254 (E): N 125.148 125.148 121.940 3.208 RESID 254 (E): H 7.619 7.619 8.219 -0.600 RESID 255 (R): N 118.707 118.707 119.686 -0.979 RESID 255 (R): H 8.113 8.113 7.960 0.153 RESID 256 (R): N 119.645 119.645 120.244 -0.599 RESID 256 (R): H 8.521 8.521 8.287 0.234 RESID 257 (A): N 121.005 121.005 120.770 0.235 RESID 257 (A): H 7.900 7.900 8.044 -0.144 RESID 258 (Q): N 117.150 117.150 118.244 -1.094 RESID 258 (Q): H 8.503 8.503 8.452 0.051 RESID 259 (S): N 116.383 116.383 115.906 0.477 RESID 259 (S): H 8.365 8.365 8.774 -0.409 RESID 260 (V): N 121.286 121.286 123.054 -1.768 RESID 260 (V): H 7.644 7.644 8.146 -0.502 RESID 261 (V): N 120.921 120.921 121.184 -0.263 RESID 261 (V): H 8.116 8.116 8.201 -0.085 RESID 262 (D): N 119.045 119.045 120.301 -1.256 RESID 262 (D): H 9.281 9.281 8.929 0.352 RESID 263 (Y): N 121.715 121.715 120.473 1.242 RESID 263 (Y): H 7.997 7.997 7.703 0.294 RESID 264 (L): N 120.621 120.621 120.336 0.285 RESID 264 (L): H 8.541 8.541 8.300 0.241 RESID 265 (I): N 122.604 122.604 119.644 2.960 RESID 265 (I): H 9.108 9.108 8.294 0.814 RESID 266 (S): N 118.909 118.909 116.045 2.864 RESID 266 (S): H 7.845 7.845 7.872 -0.027 RESID 267 (K): N 119.433 119.433 118.832 0.601 RESID 267 (K): H 7.156 7.156 7.065 0.091 RESID 268 (G): N 102.890 102.890 106.231 -3.341 RESID 268 (G): H 7.367 7.367 7.897 -0.530 RESID 269 (I): N 125.099 125.099 121.391 3.708 RESID 269 (I): H 8.056 8.056 7.718 0.338 RESID 271 (A): N 125.137 125.137 126.513 -1.376 RESID 271 (A): H 8.715 8.715 8.592 0.123 RESID 272 (D): N 110.817 110.817 115.514 -4.697 RESID 272 (D): H 8.482 8.482 8.331 0.151 RESID 273 (K): N 117.412 117.412 118.602 -1.190 RESID 273 (K): H 7.887 7.887 7.691 0.196 RESID 274 (I): N 116.649 116.649 112.790 3.859 RESID 274 (I): H 7.339 7.339 7.279 0.061 RESID 275 (S): N 118.157 118.157 113.433 4.724 RESID 275 (S): H 7.936 7.936 7.989 -0.053 RESID 276 (A): N 123.086 123.086 127.870 -4.784 RESID 276 (A): H 8.679 8.679 8.594 0.085 RESID 277 (R): N 119.691 119.691 125.075 -5.384 RESID 277 (R): H 9.013 9.013 8.946 0.067 RESID 278 (G): N 112.485 112.485 109.976 2.509 RESID 278 (G): H 9.350 9.350 8.537 0.813 RESID 279 (M): N 123.602 123.602 123.356 0.246 RESID 279 (M): H 8.917 8.917 8.980 -0.063 RESID 280 (G): N 110.641 110.641 108.879 1.762 RESID 280 (G): H 8.711 8.711 8.168 0.543 RESID 281 (E): N 122.478 122.478 120.864 1.614 RESID 281 (E): H 8.661 8.661 8.465 0.196 RESID 282 (S): N 117.410 117.410 116.848 0.562 RESID 282 (S): H 7.902 7.902 8.124 -0.222 RESID 283 (N): N 114.298 114.298 118.106 -3.808 RESID 283 (N): H 8.998 8.998 8.158 0.841 RESID 285 (V): N 124.829 124.829 119.476 5.353 RESID 285 (V): H 8.518 8.518 8.204 0.314 RESID 286 (T): N 113.159 113.159 114.442 -1.283 RESID 286 (T): H 10.189 10.189 7.960 2.229 RESID 287 (G): N 110.132 110.132 107.997 2.135 RESID 287 (G): H 7.312 7.312 8.538 -1.226 RESID 288 (N): N 126.937 126.937 118.870 8.067 RESID 288 (N): H 9.098 9.098 7.748 1.350 RESID 289 (T): N 115.267 115.267 115.836 -0.569 RESID 289 (T): H 8.611 8.611 8.115 0.496 RESID 290 (C): N 117.405 117.405 120.318 -2.913 RESID 290 (C): H 8.551 8.551 8.343 0.208 RESID 291 (D): N 122.053 122.053 122.327 -0.274 RESID 291 (D): H 8.687 8.687 7.711 0.976 RESID 292 (N): N 121.647 121.647 117.521 4.126 RESID 292 (N): H 8.755 8.755 8.171 0.584 RESID 293 (V): N 122.778 122.778 119.808 2.970 RESID 293 (V): H 7.398 7.398 7.469 -0.071 RESID 294 (K): N 125.245 125.245 124.935 0.310 RESID 294 (K): H 8.385 8.385 8.472 -0.087 RESID 295 (Q): N 120.298 120.298 119.205 1.093 RESID 295 (Q): H 7.778 7.778 7.726 0.052 RESID 296 (R): N 126.561 126.561 121.016 5.545 RESID 296 (R): H 8.793 8.793 8.734 0.059 RESID 297 (A): N 119.550 119.550 121.907 -2.357 RESID 297 (A): H 8.687 8.687 8.424 0.263 RESID 298 (A): N 119.106 119.106 120.462 -1.356 RESID 298 (A): H 7.075 7.075 8.432 -1.357 RESID 299 (L): N 124.787 124.787 119.572 5.215 RESID 299 (L): H 8.705 8.705 7.528 1.177 RESID 300 (I): N 119.258 119.258 118.867 0.391 RESID 300 (I): H 8.318 8.318 7.843 0.475 RESID 301 (D): N 119.186 119.186 119.006 0.180 RESID 301 (D): H 7.489 7.489 7.867 -0.378 RESID 302 (C): N 122.732 122.732 118.840 3.892 RESID 302 (C): H 8.463 8.463 7.761 0.702 RESID 303 (L): N 114.848 114.848 119.598 -4.750 RESID 303 (L): H 8.087 8.087 8.329 -0.242 RESID 304 (A): N 122.942 122.942 123.841 -0.899 RESID 304 (A): H 7.335 7.335 7.783 -0.448 RESID 306 (D): N 112.399 112.399 116.248 -3.849 RESID 306 (D): H 8.061 8.061 7.708 0.353 RESID 307 (R): N 117.200 117.200 120.596 -3.396 RESID 307 (R): H 7.577 7.577 7.651 -0.074 RESID 308 (R): N 124.332 124.332 121.866 2.466 RESID 308 (R): H 7.753 7.753 8.559 -0.806 RESID 309 (V): N 118.897 118.897 121.973 -3.076 RESID 309 (V): H 9.020 9.020 8.674 0.346 RESID 310 (E): N 125.678 125.678 128.561 -2.883 RESID 310 (E): H 9.652 9.652 8.595 1.057 RESID 311 (I): N 122.760 122.760 126.928 -4.168 RESID 311 (I): H 9.405 9.405 8.561 0.844 RESID 312 (E): N 127.936 127.936 129.359 -1.423 RESID 312 (E): H 9.367 9.367 9.290 0.077 RESID 313 (V): N 126.568 126.568 125.130 1.438 RESID 313 (V): H 9.181 9.181 8.188 0.993 RESID 314 (K): N 128.273 128.273 127.635 0.638 RESID 314 (K): H 9.095 9.095 8.969 0.126 RESID 315 (G): N 108.188 108.188 114.442 -6.254 RESID 315 (G): H 8.446 8.446 8.380 0.066 RESID 316 (I): N 119.528 119.528 117.727 1.801 RESID 316 (I): H 7.953 7.953 7.157 0.796 RESID 317 (K): N 127.180 127.180 122.067 5.113 RESID 317 (K): H 8.210 8.210 8.495 -0.285 RESID 318 (D): N 122.691 122.691 118.385 4.306 RESID 318 (D): H 8.422 8.422 8.253 0.169 RESID 319 (V): N 120.583 120.583 122.944 -2.361 RESID 319 (V): H 8.223 8.223 8.238 -0.015 RESID 320 (V): N 124.833 124.833 126.697 -1.864 RESID 320 (V): H 8.361 8.361 8.418 -0.057 RESID 321 (T): N 119.444 119.444 122.100 -2.656 RESID 321 (T): H 8.351 8.351 8.348 0.003 RESID 322 (Q): N 124.373 124.373 121.882 2.491 RESID 322 (Q): H 8.458 8.458 8.548 -0.090 RESID 324 (Q): N 121.431 121.431 116.668 4.763 RESID 324 (Q): H 8.539 8.539 8.490 0.049 N HA C CA CB H RESID 190 (Q): -1.399 ----- ----- ----- ----- 0.388 RESID 191 (T): -4.499 ----- ----- ----- ----- -0.175 RESID 192 (K): -0.243 ----- ----- ----- ----- 0.220 RESID 193 (H): 2.453 ----- ----- ----- ----- 0.120 RESID 194 (F): -2.725 ----- ----- ----- ----- 0.242 RESID 195 (T): -2.390 ----- ----- ----- ----- 0.174 RESID 196 (L): -2.648 ----- ----- ----- ----- 0.464 RESID 197 (K): -3.770 ----- ----- ----- ----- 0.138 RESID 198 (S): 0.471 ----- ----- ----- ----- -0.002 RESID 199 (D): -2.633 ----- ----- ----- ----- 0.791 RESID 200 (V): -1.214 ----- ----- ----- ----- -0.495 RESID 201 (L): -1.619 ----- ----- ----- ----- -0.107 RESID 202 (F): -0.870 ----- ----- ----- ----- 0.675 RESID 203 (N): -2.015 ----- ----- ----- ----- -0.303 RESID 204 (F): 2.395 ----- ----- ----- ----- -0.717 RESID 205 (N): -2.770 ----- ----- ----- ----- 0.715 RESID 208 (T): -3.473 ----- ----- ----- ----- -0.344 RESID 209 (L): -0.816 ----- ----- ----- ----- 0.573 RESID 210 (K): 0.191 ----- ----- ----- ----- 0.291 RESID 212 (E): 1.155 ----- ----- ----- ----- 1.208 RESID 213 (G): 2.334 ----- ----- ----- ----- -0.693 RESID 214 (Q): -0.497 ----- ----- ----- ----- -0.102 RESID 215 (A): -3.298 ----- ----- ----- ----- -0.302 RESID 216 (A): 0.168 ----- ----- ----- ----- -0.118 RESID 217 (L): 0.814 ----- ----- ----- ----- -0.143 RESID 218 (D): 3.342 ----- ----- ----- ----- 0.780 RESID 219 (Q): 0.402 ----- ----- ----- ----- -0.128 RESID 220 (L): 0.207 ----- ----- ----- ----- -0.226 RESID 221 (Y): -0.405 ----- ----- ----- ----- 0.704 RESID 222 (S): -1.465 ----- ----- ----- ----- 0.001 RESID 223 (Q): -0.614 ----- ----- ----- ----- 0.156 RESID 224 (L): 1.799 ----- ----- ----- ----- 0.325 RESID 225 (S): -4.314 ----- ----- ----- ----- -0.948 RESID 226 (N): 0.812 ----- ----- ----- ----- 0.574 RESID 227 (L): 3.218 ----- ----- ----- ----- 0.368 RESID 228 (D): 4.090 ----- ----- ----- ----- 0.602 RESID 230 (K): 0.309 ----- ----- ----- ----- 0.230 RESID 231 (D): 2.245 ----- ----- ----- ----- 0.893 RESID 232 (G): 0.005 ----- ----- ----- ----- 0.304 RESID 233 (S): 1.180 ----- ----- ----- ----- 1.260 RESID 234 (V): -7.512 ----- ----- ----- ----- 0.655 RESID 235 (V): 0.676 ----- ----- ----- ----- 0.725 RESID 236 (V): -1.160 ----- ----- ----- ----- -0.403 RESID 237 (L): -0.628 ----- ----- ----- ----- 1.294 RESID 238 (G): -1.229 ----- ----- ----- ----- 0.107 RESID 239 (Y): -1.551 ----- ----- ----- ----- -0.030 RESID 240 (T): -6.444 ----- ----- ----- ----- 0.498 RESID 241 (D): -4.373 ----- ----- ----- ----- -1.113 RESID 244 (G): 5.572 ----- ----- ----- ----- 0.248 RESID 245 (S): -1.226 ----- ----- ----- ----- 0.603 RESID 246 (D): -4.123 ----- ----- ----- ----- -0.131 RESID 247 (A): -0.160 ----- ----- ----- ----- 0.281 RESID 248 (Y): 0.530 ----- ----- ----- ----- -0.001 RESID 249 (N): 1.745 ----- ----- ----- ----- 0.358 RESID 250 (Q): 3.734 ----- ----- ----- ----- 0.129 RESID 251 (G): -0.080 ----- ----- ----- ----- -0.511 RESID 252 (L): 1.477 ----- ----- ----- ----- 0.391 RESID 253 (S): -1.935 ----- ----- ----- ----- 0.214 RESID 254 (E): 3.208 ----- ----- ----- ----- -0.600 RESID 255 (R): -0.979 ----- ----- ----- ----- 0.153 RESID 256 (R): -0.599 ----- ----- ----- ----- 0.234 RESID 257 (A): 0.235 ----- ----- ----- ----- -0.144 RESID 258 (Q): -1.094 ----- ----- ----- ----- 0.051 RESID 259 (S): 0.477 ----- ----- ----- ----- -0.409 RESID 260 (V): -1.768 ----- ----- ----- ----- -0.502 RESID 261 (V): -0.263 ----- ----- ----- ----- -0.085 RESID 262 (D): -1.256 ----- ----- ----- ----- 0.352 RESID 263 (Y): 1.242 ----- ----- ----- ----- 0.294 RESID 264 (L): 0.285 ----- ----- ----- ----- 0.241 RESID 265 (I): 2.960 ----- ----- ----- ----- 0.814 RESID 266 (S): 2.864 ----- ----- ----- ----- -0.027 RESID 267 (K): 0.601 ----- ----- ----- ----- 0.091 RESID 268 (G): -3.341 ----- ----- ----- ----- -0.530 RESID 269 (I): 3.708 ----- ----- ----- ----- 0.338 RESID 271 (A): -1.376 ----- ----- ----- ----- 0.123 RESID 272 (D): -4.697 ----- ----- ----- ----- 0.151 RESID 273 (K): -1.190 ----- ----- ----- ----- 0.196 RESID 274 (I): 3.859 ----- ----- ----- ----- 0.061 RESID 275 (S): 4.724 ----- ----- ----- ----- -0.053 RESID 276 (A): -4.784 ----- ----- ----- ----- 0.085 RESID 277 (R): -5.384 ----- ----- ----- ----- 0.067 RESID 278 (G): 2.509 ----- ----- ----- ----- 0.813 RESID 279 (M): 0.246 ----- ----- ----- ----- -0.063 RESID 280 (G): 1.762 ----- ----- ----- ----- 0.543 RESID 281 (E): 1.614 ----- ----- ----- ----- 0.196 RESID 282 (S): 0.562 ----- ----- ----- ----- -0.222 RESID 283 (N): -3.808 ----- ----- ----- ----- 0.841 RESID 285 (V): 5.353 ----- ----- ----- ----- 0.314 RESID 286 (T): -1.283 ----- ----- ----- ----- 2.229 RESID 287 (G): 2.135 ----- ----- ----- ----- -1.226 RESID 288 (N): 8.067 ----- ----- ----- ----- 1.350 RESID 289 (T): -0.569 ----- ----- ----- ----- 0.496 RESID 290 (C): -2.913 ----- ----- ----- ----- 0.208 RESID 291 (D): -0.274 ----- ----- ----- ----- 0.976 RESID 292 (N): 4.126 ----- ----- ----- ----- 0.584 RESID 293 (V): 2.970 ----- ----- ----- ----- -0.071 RESID 294 (K): 0.310 ----- ----- ----- ----- -0.087 RESID 295 (Q): 1.093 ----- ----- ----- ----- 0.052 RESID 296 (R): 5.545 ----- ----- ----- ----- 0.059 RESID 297 (A): -2.357 ----- ----- ----- ----- 0.263 RESID 298 (A): -1.356 ----- ----- ----- ----- -1.357 RESID 299 (L): 5.215 ----- ----- ----- ----- 1.177 RESID 300 (I): 0.391 ----- ----- ----- ----- 0.475 RESID 301 (D): 0.180 ----- ----- ----- ----- -0.378 RESID 302 (C): 3.892 ----- ----- ----- ----- 0.702 RESID 303 (L): -4.750 ----- ----- ----- ----- -0.242 RESID 304 (A): -0.899 ----- ----- ----- ----- -0.448 RESID 306 (D): -3.849 ----- ----- ----- ----- 0.353 RESID 307 (R): -3.396 ----- ----- ----- ----- -0.074 RESID 308 (R): 2.466 ----- ----- ----- ----- -0.806 RESID 309 (V): -3.076 ----- ----- ----- ----- 0.346 RESID 310 (E): -2.883 ----- ----- ----- ----- 1.057 RESID 311 (I): -4.168 ----- ----- ----- ----- 0.844 RESID 312 (E): -1.423 ----- ----- ----- ----- 0.077 RESID 313 (V): 1.438 ----- ----- ----- ----- 0.993 RESID 314 (K): 0.638 ----- ----- ----- ----- 0.126 RESID 315 (G): -6.254 ----- ----- ----- ----- 0.066 RESID 316 (I): 1.801 ----- ----- ----- ----- 0.796 RESID 317 (K): 5.113 ----- ----- ----- ----- -0.285 RESID 318 (D): 4.306 ----- ----- ----- ----- 0.169 RESID 319 (V): -2.361 ----- ----- ----- ----- -0.015 RESID 320 (V): -1.864 ----- ----- ----- ----- -0.057 RESID 321 (T): -2.656 ----- ----- ----- ----- 0.003 RESID 322 (Q): 2.491 ----- ----- ----- ----- -0.090 RESID 324 (Q): 4.763 ----- ----- ----- ----- 0.049 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 126 Average Difference: 0.135 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.561 ppm Count: 126 Average Difference: -0.178 +/- 0.534 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 120.334 0.997 RESID 189 (V): H 8.262 8.262 8.318 -0.056 RESID 190 (Q): N 124.616 124.616 126.016 -1.400 RESID 190 (Q): H 8.794 8.794 8.707 0.087 RESID 191 (T): N 116.998 116.998 120.230 -3.232 RESID 191 (T): H 8.325 8.325 8.479 -0.154 RESID 192 (K): N 124.172 124.172 126.663 -2.491 RESID 192 (K): H 9.005 9.005 8.760 0.245 RESID 193 (H): N 120.545 120.545 123.970 -3.425 RESID 193 (H): H 8.314 8.314 8.750 -0.436 RESID 194 (F): N 122.258 122.258 122.093 0.165 RESID 194 (F): H 9.093 9.093 9.229 -0.136 RESID 195 (T): N 118.977 118.977 121.074 -2.097 RESID 195 (T): H 8.943 8.943 8.686 0.257 RESID 196 (L): N 127.633 127.633 129.907 -2.274 RESID 196 (L): H 9.382 9.382 8.826 0.556 RESID 197 (K): N 122.163 122.163 126.150 -3.987 RESID 197 (K): H 8.893 8.893 8.725 0.168 RESID 198 (S): N 123.132 123.132 124.134 -1.002 RESID 198 (S): H 8.641 8.641 8.631 0.010 RESID 199 (D): N 118.369 118.369 120.929 -2.560 RESID 199 (D): H 9.135 9.135 8.169 0.966 RESID 200 (V): N 116.774 116.774 117.827 -1.053 RESID 200 (V): H 6.855 6.855 7.308 -0.453 RESID 201 (L): N 115.293 115.293 117.701 -2.408 RESID 201 (L): H 6.924 6.924 7.050 -0.126 RESID 202 (F): N 111.272 111.272 111.597 -0.325 RESID 202 (F): H 7.778 7.778 7.100 0.678 RESID 203 (N): N 119.638 119.638 121.650 -2.012 RESID 203 (N): H 8.508 8.508 8.765 -0.257 RESID 204 (F): N 120.488 120.488 119.126 1.362 RESID 204 (F): H 7.482 7.482 8.441 -0.959 RESID 205 (N): N 114.473 114.473 117.472 -2.999 RESID 205 (N): H 8.622 8.622 8.047 0.575 RESID 208 (T): N 109.984 109.984 112.427 -2.443 RESID 208 (T): H 7.197 7.197 7.866 -0.669 RESID 209 (L): N 124.628 124.628 124.743 -0.115 RESID 209 (L): H 8.874 8.874 8.561 0.313 RESID 210 (K): N 123.663 123.663 124.255 -0.592 RESID 210 (K): H 8.481 8.481 8.022 0.459 RESID 212 (E): N 118.009 118.009 116.888 1.121 RESID 212 (E): H 10.086 10.086 8.898 1.188 RESID 213 (G): N 110.379 110.379 108.217 2.162 RESID 213 (G): H 7.619 7.619 8.275 -0.656 RESID 214 (Q): N 121.362 121.362 121.999 -0.637 RESID 214 (Q): H 7.815 7.815 8.145 -0.330 RESID 215 (A): N 118.897 118.897 122.321 -3.424 RESID 215 (A): H 7.831 7.831 8.363 -0.532 RESID 216 (A): N 120.925 120.925 120.796 0.129 RESID 216 (A): H 7.528 7.528 7.691 -0.163 RESID 217 (L): N 119.535 119.535 119.063 0.472 RESID 217 (L): H 7.930 7.930 8.053 -0.123 RESID 218 (D): N 123.523 123.523 119.740 3.783 RESID 218 (D): H 9.000 9.000 8.076 0.924 RESID 219 (Q): N 119.786 119.786 119.252 0.534 RESID 219 (Q): H 7.715 7.715 7.745 -0.030 RESID 220 (L): N 121.571 121.571 120.712 0.859 RESID 220 (L): H 7.750 7.750 8.157 -0.407 RESID 221 (Y): N 119.360 119.360 119.593 -0.233 RESID 221 (Y): H 8.841 8.841 8.006 0.835 RESID 222 (S): N 113.313 113.313 114.527 -1.214 RESID 222 (S): H 7.811 7.811 7.910 -0.099 RESID 223 (Q): N 118.639 118.639 118.084 0.555 RESID 223 (Q): H 7.670 7.670 7.518 0.152 RESID 224 (L): N 117.925 117.925 115.829 2.096 RESID 224 (L): H 7.578 7.578 7.408 0.170 RESID 225 (S): N 112.354 112.354 117.179 -4.825 RESID 225 (S): H 7.193 7.193 8.255 -1.062 RESID 226 (N): N 119.790 119.790 116.868 2.922 RESID 226 (N): H 8.240 8.240 7.800 0.440 RESID 227 (L): N 121.369 121.369 117.218 4.151 RESID 227 (L): H 7.523 7.523 7.157 0.366 RESID 228 (D): N 127.654 127.654 122.677 4.977 RESID 228 (D): H 8.908 8.908 8.332 0.576 RESID 230 (K): N 118.263 118.263 119.048 -0.785 RESID 230 (K): H 8.212 8.212 8.785 -0.573 RESID 231 (D): N 117.200 117.200 115.000 2.200 RESID 231 (D): H 8.521 8.521 7.880 0.641 RESID 232 (G): N 109.151 109.151 108.448 0.703 RESID 232 (G): H 8.007 8.007 7.798 0.209 RESID 233 (S): N 116.106 116.106 114.889 1.217 RESID 233 (S): H 8.668 8.668 7.339 1.329 RESID 234 (V): N 121.897 121.897 129.497 -7.600 RESID 234 (V): H 9.039 9.039 8.176 0.863 RESID 235 (V): N 129.796 129.796 127.797 1.999 RESID 235 (V): H 9.227 9.227 8.521 0.706 RESID 236 (V): N 127.617 127.617 127.995 -0.378 RESID 236 (V): H 8.820 8.820 9.251 -0.431 RESID 237 (L): N 127.719 127.719 127.078 0.641 RESID 237 (L): H 9.732 9.732 8.180 1.552 RESID 238 (G): N 108.192 108.192 108.995 -0.803 RESID 238 (G): H 8.608 8.608 8.236 0.372 RESID 239 (Y): N 122.266 122.266 124.012 -1.746 RESID 239 (Y): H 8.546 8.546 8.334 0.212 RESID 240 (T): N 112.806 112.806 115.527 -2.721 RESID 240 (T): H 8.735 8.735 8.143 0.592 RESID 241 (D): N 114.484 114.484 117.476 -2.992 RESID 241 (D): H 7.098 7.098 8.232 -1.134 RESID 244 (G): N 114.651 114.651 109.706 4.945 RESID 244 (G): H 8.556 8.556 8.611 -0.055 RESID 245 (S): N 115.483 115.483 115.822 -0.339 RESID 245 (S): H 8.386 8.386 7.929 0.457 RESID 246 (D): N 125.775 125.775 127.666 -1.891 RESID 246 (D): H 8.843 8.843 8.963 -0.120 RESID 247 (A): N 122.858 122.858 122.387 0.471 RESID 247 (A): H 8.493 8.493 8.485 0.008 RESID 248 (Y): N 120.739 120.739 120.050 0.689 RESID 248 (Y): H 7.837 7.837 8.075 -0.238 RESID 249 (N): N 119.607 119.607 117.959 1.648 RESID 249 (N): H 8.653 8.653 8.487 0.166 RESID 250 (Q): N 122.604 122.604 119.306 3.298 RESID 250 (Q): H 8.697 8.697 8.645 0.052 RESID 251 (G): N 108.054 108.054 108.075 -0.021 RESID 251 (G): H 7.806 7.806 8.181 -0.375 RESID 252 (L): N 122.869 122.869 122.159 0.710 RESID 252 (L): H 8.289 8.289 7.717 0.572 RESID 253 (S): N 114.363 114.363 115.227 -0.864 RESID 253 (S): H 8.476 8.476 7.967 0.509 RESID 254 (E): N 125.148 125.148 122.006 3.142 RESID 254 (E): H 7.619 7.619 8.343 -0.724 RESID 255 (R): N 118.707 118.707 118.372 0.335 RESID 255 (R): H 8.113 8.113 8.132 -0.019 RESID 256 (R): N 119.645 119.645 120.632 -0.987 RESID 256 (R): H 8.521 8.521 8.073 0.448 RESID 257 (A): N 121.005 121.005 120.673 0.332 RESID 257 (A): H 7.900 7.900 8.511 -0.611 RESID 258 (Q): N 117.150 117.150 118.865 -1.715 RESID 258 (Q): H 8.503 8.503 8.326 0.177 RESID 259 (S): N 116.383 116.383 116.389 -0.006 RESID 259 (S): H 8.365 8.365 8.270 0.095 RESID 260 (V): N 121.286 121.286 122.911 -1.625 RESID 260 (V): H 7.644 7.644 8.026 -0.382 RESID 261 (V): N 120.921 120.921 121.036 -0.115 RESID 261 (V): H 8.116 8.116 8.008 0.108 RESID 262 (D): N 119.045 119.045 119.831 -0.786 RESID 262 (D): H 9.281 9.281 8.654 0.627 RESID 263 (Y): N 121.715 121.715 119.893 1.822 RESID 263 (Y): H 7.997 7.997 7.567 0.430 RESID 264 (L): N 120.621 120.621 119.068 1.553 RESID 264 (L): H 8.541 8.541 7.998 0.543 RESID 265 (I): N 122.604 122.604 119.850 2.754 RESID 265 (I): H 9.108 9.108 8.043 1.065 RESID 266 (S): N 118.909 118.909 116.165 2.744 RESID 266 (S): H 7.845 7.845 7.773 0.072 RESID 267 (K): N 119.433 119.433 118.047 1.386 RESID 267 (K): H 7.156 7.156 7.612 -0.456 RESID 268 (G): N 102.890 102.890 107.851 -4.961 RESID 268 (G): H 7.367 7.367 8.115 -0.748 RESID 269 (I): N 125.099 125.099 121.490 3.609 RESID 269 (I): H 8.056 8.056 7.651 0.405 RESID 271 (A): N 125.137 125.137 125.483 -0.346 RESID 271 (A): H 8.715 8.715 8.538 0.177 RESID 272 (D): N 110.817 110.817 115.102 -4.285 RESID 272 (D): H 8.482 8.482 8.202 0.280 RESID 273 (K): N 117.412 117.412 118.542 -1.130 RESID 273 (K): H 7.887 7.887 7.744 0.143 RESID 274 (I): N 116.649 116.649 112.527 4.122 RESID 274 (I): H 7.339 7.339 7.319 0.020 RESID 275 (S): N 118.157 118.157 114.572 3.585 RESID 275 (S): H 7.936 7.936 8.478 -0.542 RESID 276 (A): N 123.086 123.086 129.097 -6.011 RESID 276 (A): H 8.679 8.679 8.724 -0.045 RESID 277 (R): N 119.691 119.691 119.216 0.475 RESID 277 (R): H 9.013 9.013 8.400 0.613 RESID 278 (G): N 112.485 112.485 107.236 5.249 RESID 278 (G): H 9.350 9.350 8.308 1.042 RESID 279 (M): N 123.602 123.602 123.794 -0.192 RESID 279 (M): H 8.917 8.917 8.816 0.101 RESID 280 (G): N 110.641 110.641 108.936 1.705 RESID 280 (G): H 8.711 8.711 7.557 1.154 RESID 281 (E): N 122.478 122.478 122.205 0.273 RESID 281 (E): H 8.661 8.661 8.248 0.413 RESID 282 (S): N 117.410 117.410 116.757 0.653 RESID 282 (S): H 7.902 7.902 8.178 -0.276 RESID 283 (N): N 114.298 114.298 118.693 -4.395 RESID 283 (N): H 8.998 8.998 8.072 0.926 RESID 285 (V): N 124.829 124.829 121.288 3.541 RESID 285 (V): H 8.518 8.518 8.246 0.272 RESID 286 (T): N 113.159 113.159 114.480 -1.321 RESID 286 (T): H 10.189 10.189 8.107 2.082 RESID 287 (G): N 110.132 110.132 108.645 1.487 RESID 287 (G): H 7.312 7.312 8.911 -1.599 RESID 288 (N): N 126.937 126.937 118.009 8.928 RESID 288 (N): H 9.098 9.098 7.591 1.507 RESID 289 (T): N 115.267 115.267 119.424 -4.157 RESID 289 (T): H 8.611 8.611 8.635 -0.024 RESID 290 (C): N 117.405 117.405 119.518 -2.113 RESID 290 (C): H 8.551 8.551 8.232 0.319 RESID 291 (D): N 122.053 122.053 122.517 -0.464 RESID 291 (D): H 8.687 8.687 7.573 1.114 RESID 292 (N): N 121.647 121.647 116.611 5.036 RESID 292 (N): H 8.755 8.755 8.341 0.414 RESID 293 (V): N 122.778 122.778 120.868 1.910 RESID 293 (V): H 7.398 7.398 7.477 -0.079 RESID 294 (K): N 125.245 125.245 124.294 0.951 RESID 294 (K): H 8.385 8.385 8.595 -0.210 RESID 295 (Q): N 120.298 120.298 119.236 1.062 RESID 295 (Q): H 7.778 7.778 7.699 0.079 RESID 296 (R): N 126.561 126.561 126.666 -0.105 RESID 296 (R): H 8.793 8.793 9.096 -0.303 RESID 297 (A): N 119.550 119.550 121.600 -2.050 RESID 297 (A): H 8.687 8.687 8.539 0.148 RESID 298 (A): N 119.106 119.106 120.353 -1.247 RESID 298 (A): H 7.075 7.075 8.317 -1.242 RESID 299 (L): N 124.787 124.787 119.789 4.998 RESID 299 (L): H 8.705 8.705 8.243 0.462 RESID 300 (I): N 119.258 119.258 117.395 1.863 RESID 300 (I): H 8.318 8.318 8.350 -0.032 RESID 301 (D): N 119.186 119.186 118.795 0.391 RESID 301 (D): H 7.489 7.489 7.632 -0.143 RESID 302 (C): N 122.732 122.732 118.959 3.773 RESID 302 (C): H 8.463 8.463 8.029 0.434 RESID 303 (L): N 114.848 114.848 118.734 -3.886 RESID 303 (L): H 8.087 8.087 8.051 0.036 RESID 304 (A): N 122.942 122.942 124.093 -1.151 RESID 304 (A): H 7.335 7.335 7.582 -0.247 RESID 306 (D): N 112.399 112.399 116.869 -4.470 RESID 306 (D): H 8.061 8.061 7.783 0.278 RESID 307 (R): N 117.200 117.200 120.779 -3.579 RESID 307 (R): H 7.577 7.577 7.781 -0.204 RESID 308 (R): N 124.332 124.332 121.380 2.952 RESID 308 (R): H 7.753 7.753 8.584 -0.831 RESID 309 (V): N 118.897 118.897 121.451 -2.554 RESID 309 (V): H 9.020 9.020 8.675 0.345 RESID 310 (E): N 125.678 125.678 127.557 -1.879 RESID 310 (E): H 9.652 9.652 8.315 1.337 RESID 311 (I): N 122.760 122.760 126.767 -4.007 RESID 311 (I): H 9.405 9.405 8.837 0.568 RESID 312 (E): N 127.936 127.936 129.567 -1.631 RESID 312 (E): H 9.367 9.367 9.248 0.119 RESID 313 (V): N 126.568 126.568 127.011 -0.443 RESID 313 (V): H 9.181 9.181 8.131 1.050 RESID 314 (K): N 128.273 128.273 128.262 0.011 RESID 314 (K): H 9.095 9.095 8.714 0.381 RESID 315 (G): N 108.188 108.188 114.429 -6.241 RESID 315 (G): H 8.446 8.446 8.268 0.178 RESID 316 (I): N 119.528 119.528 117.509 2.019 RESID 316 (I): H 7.953 7.953 7.060 0.893 RESID 317 (K): N 127.180 127.180 122.871 4.309 RESID 317 (K): H 8.210 8.210 8.573 -0.363 RESID 318 (D): N 122.691 122.691 118.305 4.386 RESID 318 (D): H 8.422 8.422 8.222 0.200 RESID 319 (V): N 120.583 120.583 119.515 1.068 RESID 319 (V): H 8.223 8.223 8.054 0.169 RESID 320 (V): N 124.833 124.833 126.968 -2.135 RESID 320 (V): H 8.361 8.361 8.297 0.064 RESID 321 (T): N 119.444 119.444 122.859 -3.415 RESID 321 (T): H 8.351 8.351 8.098 0.253 RESID 322 (Q): N 124.373 124.373 123.345 1.028 RESID 322 (Q): H 8.458 8.458 8.147 0.311 RESID 324 (Q): N 121.431 121.431 122.875 -1.444 RESID 324 (Q): H 8.539 8.539 8.486 0.053 N HA C CA CB H RESID 190 (Q): -1.400 ----- ----- ----- ----- 0.087 RESID 191 (T): -3.232 ----- ----- ----- ----- -0.154 RESID 192 (K): -2.491 ----- ----- ----- ----- 0.245 RESID 193 (H): -3.425 ----- ----- ----- ----- -0.436 RESID 194 (F): 0.165 ----- ----- ----- ----- -0.136 RESID 195 (T): -2.097 ----- ----- ----- ----- 0.257 RESID 196 (L): -2.274 ----- ----- ----- ----- 0.556 RESID 197 (K): -3.987 ----- ----- ----- ----- 0.168 RESID 198 (S): -1.002 ----- ----- ----- ----- 0.010 RESID 199 (D): -2.560 ----- ----- ----- ----- 0.966 RESID 200 (V): -1.053 ----- ----- ----- ----- -0.453 RESID 201 (L): -2.408 ----- ----- ----- ----- -0.126 RESID 202 (F): -0.325 ----- ----- ----- ----- 0.678 RESID 203 (N): -2.012 ----- ----- ----- ----- -0.257 RESID 204 (F): 1.362 ----- ----- ----- ----- -0.959 RESID 205 (N): -2.999 ----- ----- ----- ----- 0.575 RESID 208 (T): -2.443 ----- ----- ----- ----- -0.669 RESID 209 (L): -0.115 ----- ----- ----- ----- 0.313 RESID 210 (K): -0.592 ----- ----- ----- ----- 0.459 RESID 212 (E): 1.121 ----- ----- ----- ----- 1.188 RESID 213 (G): 2.162 ----- ----- ----- ----- -0.656 RESID 214 (Q): -0.637 ----- ----- ----- ----- -0.330 RESID 215 (A): -3.424 ----- ----- ----- ----- -0.532 RESID 216 (A): 0.129 ----- ----- ----- ----- -0.163 RESID 217 (L): 0.472 ----- ----- ----- ----- -0.123 RESID 218 (D): 3.783 ----- ----- ----- ----- 0.924 RESID 219 (Q): 0.534 ----- ----- ----- ----- -0.030 RESID 220 (L): 0.859 ----- ----- ----- ----- -0.407 RESID 221 (Y): -0.233 ----- ----- ----- ----- 0.835 RESID 222 (S): -1.214 ----- ----- ----- ----- -0.099 RESID 223 (Q): 0.555 ----- ----- ----- ----- 0.152 RESID 224 (L): 2.096 ----- ----- ----- ----- 0.170 RESID 225 (S): -4.825 ----- ----- ----- ----- -1.062 RESID 226 (N): 2.922 ----- ----- ----- ----- 0.440 RESID 227 (L): 4.151 ----- ----- ----- ----- 0.366 RESID 228 (D): 4.977 ----- ----- ----- ----- 0.576 RESID 230 (K): -0.785 ----- ----- ----- ----- -0.573 RESID 231 (D): 2.200 ----- ----- ----- ----- 0.641 RESID 232 (G): 0.703 ----- ----- ----- ----- 0.209 RESID 233 (S): 1.217 ----- ----- ----- ----- 1.329 RESID 234 (V): -7.600 ----- ----- ----- ----- 0.863 RESID 235 (V): 1.999 ----- ----- ----- ----- 0.706 RESID 236 (V): -0.378 ----- ----- ----- ----- -0.431 RESID 237 (L): 0.641 ----- ----- ----- ----- 1.552 RESID 238 (G): -0.803 ----- ----- ----- ----- 0.372 RESID 239 (Y): -1.746 ----- ----- ----- ----- 0.212 RESID 240 (T): -2.721 ----- ----- ----- ----- 0.592 RESID 241 (D): -2.992 ----- ----- ----- ----- -1.134 RESID 244 (G): 4.945 ----- ----- ----- ----- -0.055 RESID 245 (S): -0.339 ----- ----- ----- ----- 0.457 RESID 246 (D): -1.891 ----- ----- ----- ----- -0.120 RESID 247 (A): 0.471 ----- ----- ----- ----- 0.008 RESID 248 (Y): 0.689 ----- ----- ----- ----- -0.238 RESID 249 (N): 1.648 ----- ----- ----- ----- 0.166 RESID 250 (Q): 3.298 ----- ----- ----- ----- 0.052 RESID 251 (G): -0.021 ----- ----- ----- ----- -0.375 RESID 252 (L): 0.710 ----- ----- ----- ----- 0.572 RESID 253 (S): -0.864 ----- ----- ----- ----- 0.509 RESID 254 (E): 3.142 ----- ----- ----- ----- -0.724 RESID 255 (R): 0.335 ----- ----- ----- ----- -0.019 RESID 256 (R): -0.987 ----- ----- ----- ----- 0.448 RESID 257 (A): 0.332 ----- ----- ----- ----- -0.611 RESID 258 (Q): -1.715 ----- ----- ----- ----- 0.177 RESID 259 (S): -0.006 ----- ----- ----- ----- 0.095 RESID 260 (V): -1.625 ----- ----- ----- ----- -0.382 RESID 261 (V): -0.115 ----- ----- ----- ----- 0.108 RESID 262 (D): -0.786 ----- ----- ----- ----- 0.627 RESID 263 (Y): 1.822 ----- ----- ----- ----- 0.430 RESID 264 (L): 1.553 ----- ----- ----- ----- 0.543 RESID 265 (I): 2.754 ----- ----- ----- ----- 1.065 RESID 266 (S): 2.744 ----- ----- ----- ----- 0.072 RESID 267 (K): 1.386 ----- ----- ----- ----- -0.456 RESID 268 (G): -4.961 ----- ----- ----- ----- -0.748 RESID 269 (I): 3.609 ----- ----- ----- ----- 0.405 RESID 271 (A): -0.346 ----- ----- ----- ----- 0.177 RESID 272 (D): -4.285 ----- ----- ----- ----- 0.280 RESID 273 (K): -1.130 ----- ----- ----- ----- 0.143 RESID 274 (I): 4.122 ----- ----- ----- ----- 0.020 RESID 275 (S): 3.585 ----- ----- ----- ----- -0.542 RESID 276 (A): -6.011 ----- ----- ----- ----- -0.045 RESID 277 (R): 0.475 ----- ----- ----- ----- 0.613 RESID 278 (G): 5.249 ----- ----- ----- ----- 1.042 RESID 279 (M): -0.192 ----- ----- ----- ----- 0.101 RESID 280 (G): 1.705 ----- ----- ----- ----- 1.154 RESID 281 (E): 0.273 ----- ----- ----- ----- 0.413 RESID 282 (S): 0.653 ----- ----- ----- ----- -0.276 RESID 283 (N): -4.395 ----- ----- ----- ----- 0.926 RESID 285 (V): 3.541 ----- ----- ----- ----- 0.272 RESID 286 (T): -1.321 ----- ----- ----- ----- 2.082 RESID 287 (G): 1.487 ----- ----- ----- ----- -1.599 RESID 288 (N): 8.928 ----- ----- ----- ----- 1.507 RESID 289 (T): -4.157 ----- ----- ----- ----- -0.024 RESID 290 (C): -2.113 ----- ----- ----- ----- 0.319 RESID 291 (D): -0.464 ----- ----- ----- ----- 1.114 RESID 292 (N): 5.036 ----- ----- ----- ----- 0.414 RESID 293 (V): 1.910 ----- ----- ----- ----- -0.079 RESID 294 (K): 0.951 ----- ----- ----- ----- -0.210 RESID 295 (Q): 1.062 ----- ----- ----- ----- 0.079 RESID 296 (R): -0.105 ----- ----- ----- ----- -0.303 RESID 297 (A): -2.050 ----- ----- ----- ----- 0.148 RESID 298 (A): -1.247 ----- ----- ----- ----- -1.242 RESID 299 (L): 4.998 ----- ----- ----- ----- 0.462 RESID 300 (I): 1.863 ----- ----- ----- ----- -0.032 RESID 301 (D): 0.391 ----- ----- ----- ----- -0.143 RESID 302 (C): 3.773 ----- ----- ----- ----- 0.434 RESID 303 (L): -3.886 ----- ----- ----- ----- 0.036 RESID 304 (A): -1.151 ----- ----- ----- ----- -0.247 RESID 306 (D): -4.470 ----- ----- ----- ----- 0.278 RESID 307 (R): -3.579 ----- ----- ----- ----- -0.204 RESID 308 (R): 2.952 ----- ----- ----- ----- -0.831 RESID 309 (V): -2.554 ----- ----- ----- ----- 0.345 RESID 310 (E): -1.879 ----- ----- ----- ----- 1.337 RESID 311 (I): -4.007 ----- ----- ----- ----- 0.568 RESID 312 (E): -1.631 ----- ----- ----- ----- 0.119 RESID 313 (V): -0.443 ----- ----- ----- ----- 1.050 RESID 314 (K): 0.011 ----- ----- ----- ----- 0.381 RESID 315 (G): -6.241 ----- ----- ----- ----- 0.178 RESID 316 (I): 2.019 ----- ----- ----- ----- 0.893 RESID 317 (K): 4.309 ----- ----- ----- ----- -0.363 RESID 318 (D): 4.386 ----- ----- ----- ----- 0.200 RESID 319 (V): 1.068 ----- ----- ----- ----- 0.169 RESID 320 (V): -2.135 ----- ----- ----- ----- 0.064 RESID 321 (T): -3.415 ----- ----- ----- ----- 0.253 RESID 322 (Q): 1.028 ----- ----- ----- ----- 0.311 RESID 324 (Q): -1.444 ----- ----- ----- ----- 0.053 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 126 Average Difference: 0.091 +/- 2.740 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.608 ppm Count: 126 Average Difference: -0.162 +/- 0.588 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 119.844 1.487 RESID 189 (V): H 8.262 8.262 8.008 0.254 RESID 190 (Q): N 124.616 124.616 127.783 -3.167 RESID 190 (Q): H 8.794 8.794 8.210 0.584 RESID 191 (T): N 116.998 116.998 121.615 -4.617 RESID 191 (T): H 8.325 8.325 8.568 -0.243 RESID 192 (K): N 124.172 124.172 125.738 -1.566 RESID 192 (K): H 9.005 9.005 8.820 0.185 RESID 193 (H): N 120.545 120.545 118.272 2.273 RESID 193 (H): H 8.314 8.314 8.107 0.207 RESID 194 (F): N 122.258 122.258 124.161 -1.903 RESID 194 (F): H 9.093 9.093 8.928 0.165 RESID 195 (T): N 118.977 118.977 121.544 -2.567 RESID 195 (T): H 8.943 8.943 8.737 0.206 RESID 196 (L): N 127.633 127.633 130.391 -2.758 RESID 196 (L): H 9.382 9.382 8.669 0.713 RESID 197 (K): N 122.163 122.163 125.554 -3.391 RESID 197 (K): H 8.893 8.893 8.780 0.112 RESID 198 (S): N 123.132 123.132 122.679 0.453 RESID 198 (S): H 8.641 8.641 8.434 0.207 RESID 199 (D): N 118.369 118.369 121.164 -2.795 RESID 199 (D): H 9.135 9.135 8.411 0.724 RESID 200 (V): N 116.774 116.774 118.914 -2.140 RESID 200 (V): H 6.855 6.855 7.232 -0.377 RESID 201 (L): N 115.293 115.293 118.317 -3.024 RESID 201 (L): H 6.924 6.924 7.106 -0.182 RESID 202 (F): N 111.272 111.272 111.751 -0.479 RESID 202 (F): H 7.778 7.778 6.995 0.783 RESID 203 (N): N 119.638 119.638 121.507 -1.869 RESID 203 (N): H 8.508 8.508 8.688 -0.180 RESID 204 (F): N 120.488 120.488 117.028 3.460 RESID 204 (F): H 7.482 7.482 7.950 -0.468 RESID 205 (N): N 114.473 114.473 118.636 -4.163 RESID 205 (N): H 8.622 8.622 6.918 1.704 RESID 208 (T): N 109.984 109.984 114.719 -4.735 RESID 208 (T): H 7.197 7.197 7.850 -0.653 RESID 209 (L): N 124.628 124.628 127.474 -2.846 RESID 209 (L): H 8.874 8.874 8.488 0.386 RESID 210 (K): N 123.663 123.663 123.114 0.549 RESID 210 (K): H 8.481 8.481 7.839 0.642 RESID 212 (E): N 118.009 118.009 116.775 1.234 RESID 212 (E): H 10.086 10.086 8.887 1.199 RESID 213 (G): N 110.379 110.379 108.215 2.164 RESID 213 (G): H 7.619 7.619 8.318 -0.699 RESID 214 (Q): N 121.362 121.362 122.098 -0.736 RESID 214 (Q): H 7.815 7.815 8.113 -0.298 RESID 215 (A): N 118.897 118.897 122.157 -3.260 RESID 215 (A): H 7.831 7.831 8.352 -0.521 RESID 216 (A): N 120.925 120.925 120.786 0.139 RESID 216 (A): H 7.528 7.528 7.656 -0.128 RESID 217 (L): N 119.535 119.535 118.874 0.661 RESID 217 (L): H 7.930 7.930 8.050 -0.120 RESID 218 (D): N 123.523 123.523 119.804 3.719 RESID 218 (D): H 9.000 9.000 8.202 0.798 RESID 219 (Q): N 119.786 119.786 119.521 0.265 RESID 219 (Q): H 7.715 7.715 7.786 -0.071 RESID 220 (L): N 121.571 121.571 121.606 -0.035 RESID 220 (L): H 7.750 7.750 7.996 -0.246 RESID 221 (Y): N 119.360 119.360 119.897 -0.537 RESID 221 (Y): H 8.841 8.841 8.104 0.737 RESID 222 (S): N 113.313 113.313 114.783 -1.470 RESID 222 (S): H 7.811 7.811 7.915 -0.104 RESID 223 (Q): N 118.639 118.639 119.558 -0.919 RESID 223 (Q): H 7.670 7.670 7.455 0.215 RESID 224 (L): N 117.925 117.925 115.362 2.563 RESID 224 (L): H 7.578 7.578 7.322 0.256 RESID 225 (S): N 112.354 112.354 116.286 -3.932 RESID 225 (S): H 7.193 7.193 7.783 -0.590 RESID 226 (N): N 119.790 119.790 118.961 0.829 RESID 226 (N): H 8.240 8.240 7.600 0.640 RESID 227 (L): N 121.369 121.369 117.615 3.754 RESID 227 (L): H 7.523 7.523 7.292 0.231 RESID 228 (D): N 127.654 127.654 121.012 6.642 RESID 228 (D): H 8.908 8.908 8.294 0.614 RESID 230 (K): N 118.263 118.263 118.626 -0.363 RESID 230 (K): H 8.212 8.212 8.885 -0.673 RESID 231 (D): N 117.200 117.200 115.533 1.667 RESID 231 (D): H 8.521 8.521 7.694 0.827 RESID 232 (G): N 109.151 109.151 109.588 -0.437 RESID 232 (G): H 8.007 8.007 7.770 0.237 RESID 233 (S): N 116.106 116.106 115.384 0.722 RESID 233 (S): H 8.668 8.668 7.416 1.252 RESID 234 (V): N 121.897 121.897 128.526 -6.629 RESID 234 (V): H 9.039 9.039 8.354 0.685 RESID 235 (V): N 129.796 129.796 127.645 2.151 RESID 235 (V): H 9.227 9.227 8.425 0.802 RESID 236 (V): N 127.617 127.617 128.157 -0.540 RESID 236 (V): H 8.820 8.820 9.314 -0.494 RESID 237 (L): N 127.719 127.719 126.971 0.748 RESID 237 (L): H 9.732 9.732 8.339 1.393 RESID 238 (G): N 108.192 108.192 108.691 -0.499 RESID 238 (G): H 8.608 8.608 8.271 0.337 RESID 239 (Y): N 122.266 122.266 120.988 1.278 RESID 239 (Y): H 8.546 8.546 8.853 -0.307 RESID 240 (T): N 112.806 112.806 115.152 -2.346 RESID 240 (T): H 8.735 8.735 8.420 0.315 RESID 241 (D): N 114.484 114.484 118.827 -4.343 RESID 241 (D): H 7.098 7.098 8.374 -1.276 RESID 244 (G): N 114.651 114.651 110.244 4.407 RESID 244 (G): H 8.556 8.556 8.342 0.214 RESID 245 (S): N 115.483 115.483 115.566 -0.083 RESID 245 (S): H 8.386 8.386 7.716 0.670 RESID 246 (D): N 125.775 125.775 130.520 -4.745 RESID 246 (D): H 8.843 8.843 8.982 -0.139 RESID 247 (A): N 122.858 122.858 121.944 0.914 RESID 247 (A): H 8.493 8.493 8.262 0.231 RESID 248 (Y): N 120.739 120.739 120.443 0.296 RESID 248 (Y): H 7.837 7.837 7.791 0.046 RESID 249 (N): N 119.607 119.607 117.733 1.874 RESID 249 (N): H 8.653 8.653 8.267 0.386 RESID 250 (Q): N 122.604 122.604 120.588 2.016 RESID 250 (Q): H 8.697 8.697 8.534 0.163 RESID 251 (G): N 108.054 108.054 107.395 0.659 RESID 251 (G): H 7.806 7.806 8.372 -0.566 RESID 252 (L): N 122.869 122.869 121.284 1.585 RESID 252 (L): H 8.289 8.289 7.672 0.617 RESID 253 (S): N 114.363 114.363 115.336 -0.973 RESID 253 (S): H 8.476 8.476 8.252 0.224 RESID 254 (E): N 125.148 125.148 121.057 4.091 RESID 254 (E): H 7.619 7.619 8.011 -0.392 RESID 255 (R): N 118.707 118.707 118.807 -0.100 RESID 255 (R): H 8.113 8.113 7.914 0.199 RESID 256 (R): N 119.645 119.645 119.393 0.252 RESID 256 (R): H 8.521 8.521 8.231 0.290 RESID 257 (A): N 121.005 121.005 120.845 0.160 RESID 257 (A): H 7.900 7.900 8.086 -0.186 RESID 258 (Q): N 117.150 117.150 118.644 -1.494 RESID 258 (Q): H 8.503 8.503 8.294 0.209 RESID 259 (S): N 116.383 116.383 116.704 -0.321 RESID 259 (S): H 8.365 8.365 8.385 -0.020 RESID 260 (V): N 121.286 121.286 122.107 -0.821 RESID 260 (V): H 7.644 7.644 8.514 -0.870 RESID 261 (V): N 120.921 120.921 120.795 0.126 RESID 261 (V): H 8.116 8.116 8.007 0.109 RESID 262 (D): N 119.045 119.045 119.878 -0.833 RESID 262 (D): H 9.281 9.281 8.663 0.618 RESID 263 (Y): N 121.715 121.715 119.757 1.958 RESID 263 (Y): H 7.997 7.997 7.568 0.429 RESID 264 (L): N 120.621 120.621 117.867 2.754 RESID 264 (L): H 8.541 8.541 7.844 0.697 RESID 265 (I): N 122.604 122.604 118.867 3.737 RESID 265 (I): H 9.108 9.108 7.643 1.465 RESID 266 (S): N 118.909 118.909 116.534 2.375 RESID 266 (S): H 7.845 7.845 7.778 0.067 RESID 267 (K): N 119.433 119.433 118.447 0.986 RESID 267 (K): H 7.156 7.156 7.670 -0.514 RESID 268 (G): N 102.890 102.890 107.426 -4.536 RESID 268 (G): H 7.367 7.367 8.039 -0.672 RESID 269 (I): N 125.099 125.099 121.492 3.607 RESID 269 (I): H 8.056 8.056 7.726 0.330 RESID 271 (A): N 125.137 125.137 125.658 -0.521 RESID 271 (A): H 8.715 8.715 8.543 0.172 RESID 272 (D): N 110.817 110.817 112.923 -2.106 RESID 272 (D): H 8.482 8.482 8.149 0.333 RESID 273 (K): N 117.412 117.412 119.431 -2.019 RESID 273 (K): H 7.887 7.887 7.680 0.207 RESID 274 (I): N 116.649 116.649 112.770 3.879 RESID 274 (I): H 7.339 7.339 7.271 0.068 RESID 275 (S): N 118.157 118.157 114.119 4.038 RESID 275 (S): H 7.936 7.936 8.297 -0.361 RESID 276 (A): N 123.086 123.086 127.827 -4.741 RESID 276 (A): H 8.679 8.679 8.642 0.037 RESID 277 (R): N 119.691 119.691 121.983 -2.292 RESID 277 (R): H 9.013 9.013 8.592 0.421 RESID 278 (G): N 112.485 112.485 110.590 1.895 RESID 278 (G): H 9.350 9.350 8.586 0.764 RESID 279 (M): N 123.602 123.602 123.786 -0.184 RESID 279 (M): H 8.917 8.917 7.565 1.352 RESID 280 (G): N 110.641 110.641 109.647 0.994 RESID 280 (G): H 8.711 8.711 7.791 0.920 RESID 281 (E): N 122.478 122.478 121.320 1.158 RESID 281 (E): H 8.661 8.661 7.839 0.822 RESID 282 (S): N 117.410 117.410 117.129 0.281 RESID 282 (S): H 7.902 7.902 8.175 -0.273 RESID 283 (N): N 114.298 114.298 117.725 -3.427 RESID 283 (N): H 8.998 8.998 7.935 1.063 RESID 285 (V): N 124.829 124.829 120.515 4.314 RESID 285 (V): H 8.518 8.518 8.175 0.343 RESID 286 (T): N 113.159 113.159 114.683 -1.524 RESID 286 (T): H 10.189 10.189 7.817 2.372 RESID 287 (G): N 110.132 110.132 108.061 2.071 RESID 287 (G): H 7.312 7.312 8.712 -1.400 RESID 288 (N): N 126.937 126.937 117.812 9.125 RESID 288 (N): H 9.098 9.098 7.577 1.521 RESID 289 (T): N 115.267 115.267 120.174 -4.907 RESID 289 (T): H 8.611 8.611 8.350 0.261 RESID 290 (C): N 117.405 117.405 119.523 -2.118 RESID 290 (C): H 8.551 8.551 7.944 0.607 RESID 291 (D): N 122.053 122.053 122.709 -0.656 RESID 291 (D): H 8.687 8.687 8.137 0.550 RESID 292 (N): N 121.647 121.647 117.294 4.353 RESID 292 (N): H 8.755 8.755 8.360 0.395 RESID 293 (V): N 122.778 122.778 120.253 2.525 RESID 293 (V): H 7.398 7.398 7.413 -0.015 RESID 294 (K): N 125.245 125.245 123.511 1.734 RESID 294 (K): H 8.385 8.385 8.485 -0.100 RESID 295 (Q): N 120.298 120.298 119.208 1.090 RESID 295 (Q): H 7.778 7.778 7.707 0.071 RESID 296 (R): N 126.561 126.561 121.194 5.367 RESID 296 (R): H 8.793 8.793 8.661 0.132 RESID 297 (A): N 119.550 119.550 122.388 -2.838 RESID 297 (A): H 8.687 8.687 8.510 0.177 RESID 298 (A): N 119.106 119.106 120.675 -1.569 RESID 298 (A): H 7.075 7.075 8.469 -1.394 RESID 299 (L): N 124.787 124.787 120.156 4.631 RESID 299 (L): H 8.705 8.705 7.470 1.235 RESID 300 (I): N 119.258 119.258 118.949 0.309 RESID 300 (I): H 8.318 8.318 7.889 0.429 RESID 301 (D): N 119.186 119.186 117.619 1.567 RESID 301 (D): H 7.489 7.489 7.728 -0.239 RESID 302 (C): N 122.732 122.732 119.632 3.100 RESID 302 (C): H 8.463 8.463 7.813 0.650 RESID 303 (L): N 114.848 114.848 119.428 -4.580 RESID 303 (L): H 8.087 8.087 8.226 -0.139 RESID 304 (A): N 122.942 122.942 123.175 -0.233 RESID 304 (A): H 7.335 7.335 7.360 -0.025 RESID 306 (D): N 112.399 112.399 113.799 -1.400 RESID 306 (D): H 8.061 8.061 7.742 0.319 RESID 307 (R): N 117.200 117.200 121.078 -3.878 RESID 307 (R): H 7.577 7.577 7.930 -0.353 RESID 308 (R): N 124.332 124.332 120.206 4.126 RESID 308 (R): H 7.753 7.753 8.837 -1.084 RESID 309 (V): N 118.897 118.897 115.494 3.403 RESID 309 (V): H 9.020 9.020 8.741 0.279 RESID 310 (E): N 125.678 125.678 123.667 2.011 RESID 310 (E): H 9.652 9.652 8.662 0.990 RESID 311 (I): N 122.760 122.760 126.738 -3.978 RESID 311 (I): H 9.405 9.405 8.676 0.729 RESID 312 (E): N 127.936 127.936 129.356 -1.420 RESID 312 (E): H 9.367 9.367 9.095 0.272 RESID 313 (V): N 126.568 126.568 126.650 -0.082 RESID 313 (V): H 9.181 9.181 8.066 1.115 RESID 314 (K): N 128.273 128.273 128.244 0.029 RESID 314 (K): H 9.095 9.095 8.844 0.251 RESID 315 (G): N 108.188 108.188 114.416 -6.228 RESID 315 (G): H 8.446 8.446 8.314 0.132 RESID 316 (I): N 119.528 119.528 118.133 1.395 RESID 316 (I): H 7.953 7.953 7.295 0.658 RESID 317 (K): N 127.180 127.180 122.985 4.195 RESID 317 (K): H 8.210 8.210 8.454 -0.244 RESID 318 (D): N 122.691 122.691 122.232 0.459 RESID 318 (D): H 8.422 8.422 8.510 -0.088 RESID 319 (V): N 120.583 120.583 120.731 -0.148 RESID 319 (V): H 8.223 8.223 8.312 -0.089 RESID 320 (V): N 124.833 124.833 126.031 -1.198 RESID 320 (V): H 8.361 8.361 8.071 0.290 RESID 321 (T): N 119.444 119.444 117.931 1.513 RESID 321 (T): H 8.351 8.351 8.053 0.298 RESID 322 (Q): N 124.373 124.373 124.264 0.109 RESID 322 (Q): H 8.458 8.458 8.308 0.150 RESID 324 (Q): N 121.431 121.431 120.621 0.810 RESID 324 (Q): H 8.539 8.539 8.579 -0.040 N HA C CA CB H RESID 190 (Q): -3.167 ----- ----- ----- ----- 0.584 RESID 191 (T): -4.617 ----- ----- ----- ----- -0.243 RESID 192 (K): -1.566 ----- ----- ----- ----- 0.185 RESID 193 (H): 2.273 ----- ----- ----- ----- 0.207 RESID 194 (F): -1.903 ----- ----- ----- ----- 0.165 RESID 195 (T): -2.567 ----- ----- ----- ----- 0.206 RESID 196 (L): -2.758 ----- ----- ----- ----- 0.713 RESID 197 (K): -3.391 ----- ----- ----- ----- 0.112 RESID 198 (S): 0.453 ----- ----- ----- ----- 0.207 RESID 199 (D): -2.795 ----- ----- ----- ----- 0.724 RESID 200 (V): -2.140 ----- ----- ----- ----- -0.377 RESID 201 (L): -3.024 ----- ----- ----- ----- -0.182 RESID 202 (F): -0.479 ----- ----- ----- ----- 0.783 RESID 203 (N): -1.869 ----- ----- ----- ----- -0.180 RESID 204 (F): 3.460 ----- ----- ----- ----- -0.468 RESID 205 (N): -4.163 ----- ----- ----- ----- 1.704 RESID 208 (T): -4.735 ----- ----- ----- ----- -0.653 RESID 209 (L): -2.846 ----- ----- ----- ----- 0.386 RESID 210 (K): 0.549 ----- ----- ----- ----- 0.642 RESID 212 (E): 1.234 ----- ----- ----- ----- 1.199 RESID 213 (G): 2.164 ----- ----- ----- ----- -0.699 RESID 214 (Q): -0.736 ----- ----- ----- ----- -0.298 RESID 215 (A): -3.260 ----- ----- ----- ----- -0.521 RESID 216 (A): 0.139 ----- ----- ----- ----- -0.128 RESID 217 (L): 0.661 ----- ----- ----- ----- -0.120 RESID 218 (D): 3.719 ----- ----- ----- ----- 0.798 RESID 219 (Q): 0.265 ----- ----- ----- ----- -0.071 RESID 220 (L): -0.035 ----- ----- ----- ----- -0.246 RESID 221 (Y): -0.537 ----- ----- ----- ----- 0.737 RESID 222 (S): -1.470 ----- ----- ----- ----- -0.104 RESID 223 (Q): -0.919 ----- ----- ----- ----- 0.215 RESID 224 (L): 2.563 ----- ----- ----- ----- 0.256 RESID 225 (S): -3.932 ----- ----- ----- ----- -0.590 RESID 226 (N): 0.829 ----- ----- ----- ----- 0.640 RESID 227 (L): 3.754 ----- ----- ----- ----- 0.231 RESID 228 (D): 6.642 ----- ----- ----- ----- 0.614 RESID 230 (K): -0.363 ----- ----- ----- ----- -0.673 RESID 231 (D): 1.667 ----- ----- ----- ----- 0.827 RESID 232 (G): -0.437 ----- ----- ----- ----- 0.237 RESID 233 (S): 0.722 ----- ----- ----- ----- 1.252 RESID 234 (V): -6.629 ----- ----- ----- ----- 0.685 RESID 235 (V): 2.151 ----- ----- ----- ----- 0.802 RESID 236 (V): -0.540 ----- ----- ----- ----- -0.494 RESID 237 (L): 0.748 ----- ----- ----- ----- 1.393 RESID 238 (G): -0.499 ----- ----- ----- ----- 0.337 RESID 239 (Y): 1.278 ----- ----- ----- ----- -0.307 RESID 240 (T): -2.346 ----- ----- ----- ----- 0.315 RESID 241 (D): -4.343 ----- ----- ----- ----- -1.276 RESID 244 (G): 4.407 ----- ----- ----- ----- 0.214 RESID 245 (S): -0.083 ----- ----- ----- ----- 0.670 RESID 246 (D): -4.745 ----- ----- ----- ----- -0.139 RESID 247 (A): 0.914 ----- ----- ----- ----- 0.231 RESID 248 (Y): 0.296 ----- ----- ----- ----- 0.046 RESID 249 (N): 1.874 ----- ----- ----- ----- 0.386 RESID 250 (Q): 2.016 ----- ----- ----- ----- 0.163 RESID 251 (G): 0.659 ----- ----- ----- ----- -0.566 RESID 252 (L): 1.585 ----- ----- ----- ----- 0.617 RESID 253 (S): -0.973 ----- ----- ----- ----- 0.224 RESID 254 (E): 4.091 ----- ----- ----- ----- -0.392 RESID 255 (R): -0.100 ----- ----- ----- ----- 0.199 RESID 256 (R): 0.252 ----- ----- ----- ----- 0.290 RESID 257 (A): 0.160 ----- ----- ----- ----- -0.186 RESID 258 (Q): -1.494 ----- ----- ----- ----- 0.209 RESID 259 (S): -0.321 ----- ----- ----- ----- -0.020 RESID 260 (V): -0.821 ----- ----- ----- ----- -0.870 RESID 261 (V): 0.126 ----- ----- ----- ----- 0.109 RESID 262 (D): -0.833 ----- ----- ----- ----- 0.618 RESID 263 (Y): 1.958 ----- ----- ----- ----- 0.429 RESID 264 (L): 2.754 ----- ----- ----- ----- 0.697 RESID 265 (I): 3.737 ----- ----- ----- ----- 1.465 RESID 266 (S): 2.375 ----- ----- ----- ----- 0.067 RESID 267 (K): 0.986 ----- ----- ----- ----- -0.514 RESID 268 (G): -4.536 ----- ----- ----- ----- -0.672 RESID 269 (I): 3.607 ----- ----- ----- ----- 0.330 RESID 271 (A): -0.521 ----- ----- ----- ----- 0.172 RESID 272 (D): -2.106 ----- ----- ----- ----- 0.333 RESID 273 (K): -2.019 ----- ----- ----- ----- 0.207 RESID 274 (I): 3.879 ----- ----- ----- ----- 0.068 RESID 275 (S): 4.038 ----- ----- ----- ----- -0.361 RESID 276 (A): -4.741 ----- ----- ----- ----- 0.037 RESID 277 (R): -2.292 ----- ----- ----- ----- 0.421 RESID 278 (G): 1.895 ----- ----- ----- ----- 0.764 RESID 279 (M): -0.184 ----- ----- ----- ----- 1.352 RESID 280 (G): 0.994 ----- ----- ----- ----- 0.920 RESID 281 (E): 1.158 ----- ----- ----- ----- 0.822 RESID 282 (S): 0.281 ----- ----- ----- ----- -0.273 RESID 283 (N): -3.427 ----- ----- ----- ----- 1.063 RESID 285 (V): 4.314 ----- ----- ----- ----- 0.343 RESID 286 (T): -1.524 ----- ----- ----- ----- 2.372 RESID 287 (G): 2.071 ----- ----- ----- ----- -1.400 RESID 288 (N): 9.125 ----- ----- ----- ----- 1.521 RESID 289 (T): -4.907 ----- ----- ----- ----- 0.261 RESID 290 (C): -2.118 ----- ----- ----- ----- 0.607 RESID 291 (D): -0.656 ----- ----- ----- ----- 0.550 RESID 292 (N): 4.353 ----- ----- ----- ----- 0.395 RESID 293 (V): 2.525 ----- ----- ----- ----- -0.015 RESID 294 (K): 1.734 ----- ----- ----- ----- -0.100 RESID 295 (Q): 1.090 ----- ----- ----- ----- 0.071 RESID 296 (R): 5.367 ----- ----- ----- ----- 0.132 RESID 297 (A): -2.838 ----- ----- ----- ----- 0.177 RESID 298 (A): -1.569 ----- ----- ----- ----- -1.394 RESID 299 (L): 4.631 ----- ----- ----- ----- 1.235 RESID 300 (I): 0.309 ----- ----- ----- ----- 0.429 RESID 301 (D): 1.567 ----- ----- ----- ----- -0.239 RESID 302 (C): 3.100 ----- ----- ----- ----- 0.650 RESID 303 (L): -4.580 ----- ----- ----- ----- -0.139 RESID 304 (A): -0.233 ----- ----- ----- ----- -0.025 RESID 306 (D): -1.400 ----- ----- ----- ----- 0.319 RESID 307 (R): -3.878 ----- ----- ----- ----- -0.353 RESID 308 (R): 4.126 ----- ----- ----- ----- -1.084 RESID 309 (V): 3.403 ----- ----- ----- ----- 0.279 RESID 310 (E): 2.011 ----- ----- ----- ----- 0.990 RESID 311 (I): -3.978 ----- ----- ----- ----- 0.729 RESID 312 (E): -1.420 ----- ----- ----- ----- 0.272 RESID 313 (V): -0.082 ----- ----- ----- ----- 1.115 RESID 314 (K): 0.029 ----- ----- ----- ----- 0.251 RESID 315 (G): -6.228 ----- ----- ----- ----- 0.132 RESID 316 (I): 1.395 ----- ----- ----- ----- 0.658 RESID 317 (K): 4.195 ----- ----- ----- ----- -0.244 RESID 318 (D): 0.459 ----- ----- ----- ----- -0.088 RESID 319 (V): -0.148 ----- ----- ----- ----- -0.089 RESID 320 (V): -1.198 ----- ----- ----- ----- 0.290 RESID 321 (T): 1.513 ----- ----- ----- ----- 0.298 RESID 322 (Q): 0.109 ----- ----- ----- ----- 0.150 RESID 324 (Q): 0.810 ----- ----- ----- ----- -0.040 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 126 Average Difference: -0.040 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.642 ppm Count: 126 Average Difference: -0.222 +/- 0.605 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 122.352 -1.021 RESID 189 (V): H 8.262 8.262 8.186 0.076 RESID 190 (Q): N 124.616 124.616 123.098 1.518 RESID 190 (Q): H 8.794 8.794 8.576 0.218 RESID 191 (T): N 116.998 116.998 121.379 -4.381 RESID 191 (T): H 8.325 8.325 8.507 -0.182 RESID 192 (K): N 124.172 124.172 123.719 0.453 RESID 192 (K): H 9.005 9.005 8.917 0.088 RESID 193 (H): N 120.545 120.545 117.829 2.716 RESID 193 (H): H 8.314 8.314 8.166 0.148 RESID 194 (F): N 122.258 122.258 124.230 -1.972 RESID 194 (F): H 9.093 9.093 8.903 0.190 RESID 195 (T): N 118.977 118.977 121.004 -2.027 RESID 195 (T): H 8.943 8.943 8.694 0.249 RESID 196 (L): N 127.633 127.633 130.931 -3.298 RESID 196 (L): H 9.382 9.382 8.454 0.928 RESID 197 (K): N 122.163 122.163 126.396 -4.233 RESID 197 (K): H 8.893 8.893 8.842 0.051 RESID 198 (S): N 123.132 123.132 122.267 0.865 RESID 198 (S): H 8.641 8.641 8.508 0.133 RESID 199 (D): N 118.369 118.369 121.286 -2.917 RESID 199 (D): H 9.135 9.135 8.331 0.804 RESID 200 (V): N 116.774 116.774 115.496 1.278 RESID 200 (V): H 6.855 6.855 7.450 -0.595 RESID 201 (L): N 115.293 115.293 119.145 -3.852 RESID 201 (L): H 6.924 6.924 6.942 -0.018 RESID 202 (F): N 111.272 111.272 114.115 -2.843 RESID 202 (F): H 7.778 7.778 6.908 0.870 RESID 203 (N): N 119.638 119.638 122.266 -2.628 RESID 203 (N): H 8.508 8.508 8.648 -0.140 RESID 204 (F): N 120.488 120.488 119.922 0.566 RESID 204 (F): H 7.482 7.482 8.012 -0.530 RESID 205 (N): N 114.473 114.473 120.642 -6.169 RESID 205 (N): H 8.622 8.622 7.977 0.645 RESID 208 (T): N 109.984 109.984 112.460 -2.476 RESID 208 (T): H 7.197 7.197 7.811 -0.614 RESID 209 (L): N 124.628 124.628 124.985 -0.357 RESID 209 (L): H 8.874 8.874 8.492 0.382 RESID 210 (K): N 123.663 123.663 125.209 -1.546 RESID 210 (K): H 8.481 8.481 7.714 0.767 RESID 212 (E): N 118.009 118.009 116.233 1.776 RESID 212 (E): H 10.086 10.086 8.889 1.197 RESID 213 (G): N 110.379 110.379 108.303 2.076 RESID 213 (G): H 7.619 7.619 8.458 -0.839 RESID 214 (Q): N 121.362 121.362 122.034 -0.672 RESID 214 (Q): H 7.815 7.815 7.905 -0.090 RESID 215 (A): N 118.897 118.897 121.981 -3.084 RESID 215 (A): H 7.831 7.831 8.284 -0.453 RESID 216 (A): N 120.925 120.925 121.036 -0.111 RESID 216 (A): H 7.528 7.528 7.718 -0.190 RESID 217 (L): N 119.535 119.535 119.279 0.256 RESID 217 (L): H 7.930 7.930 8.223 -0.293 RESID 218 (D): N 123.523 123.523 119.790 3.733 RESID 218 (D): H 9.000 9.000 8.265 0.735 RESID 219 (Q): N 119.786 119.786 119.211 0.575 RESID 219 (Q): H 7.715 7.715 7.787 -0.072 RESID 220 (L): N 121.571 121.571 121.039 0.532 RESID 220 (L): H 7.750 7.750 8.012 -0.262 RESID 221 (Y): N 119.360 119.360 119.888 -0.528 RESID 221 (Y): H 8.841 8.841 8.502 0.339 RESID 222 (S): N 113.313 113.313 114.944 -1.631 RESID 222 (S): H 7.811 7.811 8.015 -0.204 RESID 223 (Q): N 118.639 118.639 118.884 -0.245 RESID 223 (Q): H 7.670 7.670 7.445 0.225 RESID 224 (L): N 117.925 117.925 115.954 1.971 RESID 224 (L): H 7.578 7.578 7.381 0.197 RESID 225 (S): N 112.354 112.354 116.327 -3.973 RESID 225 (S): H 7.193 7.193 8.106 -0.913 RESID 226 (N): N 119.790 119.790 118.781 1.009 RESID 226 (N): H 8.240 8.240 8.149 0.091 RESID 227 (L): N 121.369 121.369 117.084 4.285 RESID 227 (L): H 7.523 7.523 7.179 0.344 RESID 228 (D): N 127.654 127.654 120.025 7.629 RESID 228 (D): H 8.908 8.908 8.530 0.378 RESID 230 (K): N 118.263 118.263 118.651 -0.388 RESID 230 (K): H 8.212 8.212 8.501 -0.289 RESID 231 (D): N 117.200 117.200 117.131 0.069 RESID 231 (D): H 8.521 8.521 7.755 0.766 RESID 232 (G): N 109.151 109.151 111.143 -1.992 RESID 232 (G): H 8.007 8.007 7.848 0.159 RESID 233 (S): N 116.106 116.106 114.386 1.720 RESID 233 (S): H 8.668 8.668 7.453 1.215 RESID 234 (V): N 121.897 121.897 127.595 -5.698 RESID 234 (V): H 9.039 9.039 8.392 0.647 RESID 235 (V): N 129.796 129.796 127.471 2.325 RESID 235 (V): H 9.227 9.227 8.341 0.886 RESID 236 (V): N 127.617 127.617 128.765 -1.148 RESID 236 (V): H 8.820 8.820 9.304 -0.484 RESID 237 (L): N 127.719 127.719 127.984 -0.265 RESID 237 (L): H 9.732 9.732 8.658 1.074 RESID 238 (G): N 108.192 108.192 109.798 -1.606 RESID 238 (G): H 8.608 8.608 8.659 -0.051 RESID 239 (Y): N 122.266 122.266 123.065 -0.799 RESID 239 (Y): H 8.546 8.546 8.636 -0.090 RESID 240 (T): N 112.806 112.806 117.674 -4.868 RESID 240 (T): H 8.735 8.735 8.691 0.044 RESID 241 (D): N 114.484 114.484 119.277 -4.793 RESID 241 (D): H 7.098 7.098 8.328 -1.230 RESID 244 (G): N 114.651 114.651 111.140 3.511 RESID 244 (G): H 8.556 8.556 8.542 0.014 RESID 245 (S): N 115.483 115.483 121.064 -5.581 RESID 245 (S): H 8.386 8.386 7.993 0.393 RESID 246 (D): N 125.775 125.775 128.187 -2.412 RESID 246 (D): H 8.843 8.843 8.221 0.622 RESID 247 (A): N 122.858 122.858 122.744 0.114 RESID 247 (A): H 8.493 8.493 8.236 0.257 RESID 248 (Y): N 120.739 120.739 119.604 1.135 RESID 248 (Y): H 7.837 7.837 8.277 -0.440 RESID 249 (N): N 119.607 119.607 117.609 1.998 RESID 249 (N): H 8.653 8.653 8.574 0.079 RESID 250 (Q): N 122.604 122.604 119.217 3.387 RESID 250 (Q): H 8.697 8.697 8.523 0.174 RESID 251 (G): N 108.054 108.054 108.059 -0.005 RESID 251 (G): H 7.806 7.806 8.324 -0.518 RESID 252 (L): N 122.869 122.869 121.707 1.162 RESID 252 (L): H 8.289 8.289 7.772 0.517 RESID 253 (S): N 114.363 114.363 115.068 -0.705 RESID 253 (S): H 8.476 8.476 8.097 0.379 RESID 254 (E): N 125.148 125.148 121.660 3.488 RESID 254 (E): H 7.619 7.619 8.073 -0.454 RESID 255 (R): N 118.707 118.707 119.863 -1.156 RESID 255 (R): H 8.113 8.113 8.014 0.099 RESID 256 (R): N 119.645 119.645 119.156 0.489 RESID 256 (R): H 8.521 8.521 7.968 0.553 RESID 257 (A): N 121.005 121.005 120.563 0.442 RESID 257 (A): H 7.900 7.900 8.258 -0.358 RESID 258 (Q): N 117.150 117.150 118.963 -1.813 RESID 258 (Q): H 8.503 8.503 8.363 0.140 RESID 259 (S): N 116.383 116.383 116.718 -0.335 RESID 259 (S): H 8.365 8.365 8.492 -0.127 RESID 260 (V): N 121.286 121.286 121.589 -0.303 RESID 260 (V): H 7.644 7.644 8.184 -0.540 RESID 261 (V): N 120.921 120.921 121.045 -0.124 RESID 261 (V): H 8.116 8.116 8.152 -0.036 RESID 262 (D): N 119.045 119.045 118.301 0.744 RESID 262 (D): H 9.281 9.281 8.467 0.814 RESID 263 (Y): N 121.715 121.715 120.456 1.259 RESID 263 (Y): H 7.997 7.997 7.370 0.627 RESID 264 (L): N 120.621 120.621 119.160 1.461 RESID 264 (L): H 8.541 8.541 8.466 0.075 RESID 265 (I): N 122.604 122.604 120.077 2.527 RESID 265 (I): H 9.108 9.108 7.582 1.526 RESID 266 (S): N 118.909 118.909 116.579 2.330 RESID 266 (S): H 7.845 7.845 7.765 0.080 RESID 267 (K): N 119.433 119.433 119.013 0.420 RESID 267 (K): H 7.156 7.156 7.675 -0.519 RESID 268 (G): N 102.890 102.890 106.345 -3.455 RESID 268 (G): H 7.367 7.367 8.054 -0.687 RESID 269 (I): N 125.099 125.099 121.398 3.701 RESID 269 (I): H 8.056 8.056 7.935 0.121 RESID 271 (A): N 125.137 125.137 126.153 -1.016 RESID 271 (A): H 8.715 8.715 8.529 0.186 RESID 272 (D): N 110.817 110.817 113.005 -2.188 RESID 272 (D): H 8.482 8.482 8.285 0.197 RESID 273 (K): N 117.412 117.412 119.730 -2.318 RESID 273 (K): H 7.887 7.887 7.645 0.242 RESID 274 (I): N 116.649 116.649 112.992 3.657 RESID 274 (I): H 7.339 7.339 7.285 0.054 RESID 275 (S): N 118.157 118.157 114.426 3.731 RESID 275 (S): H 7.936 7.936 8.090 -0.154 RESID 276 (A): N 123.086 123.086 129.665 -6.579 RESID 276 (A): H 8.679 8.679 8.679 0.000 RESID 277 (R): N 119.691 119.691 125.405 -5.714 RESID 277 (R): H 9.013 9.013 8.943 0.070 RESID 278 (G): N 112.485 112.485 108.932 3.553 RESID 278 (G): H 9.350 9.350 8.435 0.915 RESID 279 (M): N 123.602 123.602 123.042 0.560 RESID 279 (M): H 8.917 8.917 8.332 0.585 RESID 280 (G): N 110.641 110.641 108.758 1.883 RESID 280 (G): H 8.711 8.711 7.800 0.911 RESID 281 (E): N 122.478 122.478 122.552 -0.074 RESID 281 (E): H 8.661 8.661 8.137 0.524 RESID 282 (S): N 117.410 117.410 115.889 1.521 RESID 282 (S): H 7.902 7.902 8.338 -0.436 RESID 283 (N): N 114.298 114.298 118.544 -4.246 RESID 283 (N): H 8.998 8.998 7.727 1.271 RESID 285 (V): N 124.829 124.829 120.249 4.580 RESID 285 (V): H 8.518 8.518 8.292 0.226 RESID 286 (T): N 113.159 113.159 114.730 -1.571 RESID 286 (T): H 10.189 10.189 8.344 1.845 RESID 287 (G): N 110.132 110.132 108.722 1.410 RESID 287 (G): H 7.312 7.312 8.920 -1.608 RESID 288 (N): N 126.937 126.937 117.620 9.317 RESID 288 (N): H 9.098 9.098 7.653 1.445 RESID 289 (T): N 115.267 115.267 119.982 -4.715 RESID 289 (T): H 8.611 8.611 8.844 -0.233 RESID 290 (C): N 117.405 117.405 119.836 -2.431 RESID 290 (C): H 8.551 8.551 7.990 0.561 RESID 291 (D): N 122.053 122.053 123.330 -1.277 RESID 291 (D): H 8.687 8.687 7.851 0.836 RESID 292 (N): N 121.647 121.647 118.939 2.708 RESID 292 (N): H 8.755 8.755 8.803 -0.048 RESID 293 (V): N 122.778 122.778 119.949 2.829 RESID 293 (V): H 7.398 7.398 7.656 -0.258 RESID 294 (K): N 125.245 125.245 123.968 1.277 RESID 294 (K): H 8.385 8.385 8.450 -0.065 RESID 295 (Q): N 120.298 120.298 119.264 1.034 RESID 295 (Q): H 7.778 7.778 7.668 0.110 RESID 296 (R): N 126.561 126.561 126.831 -0.270 RESID 296 (R): H 8.793 8.793 9.077 -0.284 RESID 297 (A): N 119.550 119.550 121.238 -1.688 RESID 297 (A): H 8.687 8.687 8.513 0.174 RESID 298 (A): N 119.106 119.106 121.066 -1.960 RESID 298 (A): H 7.075 7.075 8.160 -1.085 RESID 299 (L): N 124.787 124.787 120.072 4.715 RESID 299 (L): H 8.705 8.705 8.202 0.503 RESID 300 (I): N 119.258 119.258 117.667 1.591 RESID 300 (I): H 8.318 8.318 8.545 -0.227 RESID 301 (D): N 119.186 119.186 118.216 0.970 RESID 301 (D): H 7.489 7.489 7.785 -0.296 RESID 302 (C): N 122.732 122.732 118.618 4.114 RESID 302 (C): H 8.463 8.463 7.797 0.666 RESID 303 (L): N 114.848 114.848 119.448 -4.600 RESID 303 (L): H 8.087 8.087 8.063 0.024 RESID 304 (A): N 122.942 122.942 123.882 -0.940 RESID 304 (A): H 7.335 7.335 7.573 -0.238 RESID 306 (D): N 112.399 112.399 117.949 -5.550 RESID 306 (D): H 8.061 8.061 7.650 0.411 RESID 307 (R): N 117.200 117.200 120.160 -2.960 RESID 307 (R): H 7.577 7.577 7.748 -0.171 RESID 308 (R): N 124.332 124.332 121.215 3.117 RESID 308 (R): H 7.753 7.753 9.178 -1.425 RESID 309 (V): N 118.897 118.897 113.172 5.725 RESID 309 (V): H 9.020 9.020 8.694 0.326 RESID 310 (E): N 125.678 125.678 122.882 2.796 RESID 310 (E): H 9.652 9.652 8.601 1.051 RESID 311 (I): N 122.760 122.760 126.982 -4.222 RESID 311 (I): H 9.405 9.405 8.536 0.869 RESID 312 (E): N 127.936 127.936 129.336 -1.400 RESID 312 (E): H 9.367 9.367 8.949 0.418 RESID 313 (V): N 126.568 126.568 126.386 0.182 RESID 313 (V): H 9.181 9.181 8.070 1.111 RESID 314 (K): N 128.273 128.273 126.852 1.421 RESID 314 (K): H 9.095 9.095 8.613 0.482 RESID 315 (G): N 108.188 108.188 113.835 -5.647 RESID 315 (G): H 8.446 8.446 8.239 0.207 RESID 316 (I): N 119.528 119.528 120.335 -0.807 RESID 316 (I): H 7.953 7.953 7.598 0.355 RESID 317 (K): N 127.180 127.180 122.072 5.108 RESID 317 (K): H 8.210 8.210 8.493 -0.283 RESID 318 (D): N 122.691 122.691 117.341 5.350 RESID 318 (D): H 8.422 8.422 8.112 0.310 RESID 319 (V): N 120.583 120.583 121.595 -1.012 RESID 319 (V): H 8.223 8.223 8.215 0.008 RESID 320 (V): N 124.833 124.833 126.508 -1.675 RESID 320 (V): H 8.361 8.361 8.377 -0.016 RESID 321 (T): N 119.444 119.444 121.645 -2.201 RESID 321 (T): H 8.351 8.351 8.418 -0.067 RESID 322 (Q): N 124.373 124.373 123.625 0.748 RESID 322 (Q): H 8.458 8.458 8.556 -0.098 RESID 324 (Q): N 121.431 121.431 116.485 4.946 RESID 324 (Q): H 8.539 8.539 7.770 0.769 N HA C CA CB H RESID 190 (Q): 1.518 ----- ----- ----- ----- 0.218 RESID 191 (T): -4.381 ----- ----- ----- ----- -0.182 RESID 192 (K): 0.453 ----- ----- ----- ----- 0.088 RESID 193 (H): 2.716 ----- ----- ----- ----- 0.148 RESID 194 (F): -1.972 ----- ----- ----- ----- 0.190 RESID 195 (T): -2.027 ----- ----- ----- ----- 0.249 RESID 196 (L): -3.298 ----- ----- ----- ----- 0.928 RESID 197 (K): -4.233 ----- ----- ----- ----- 0.051 RESID 198 (S): 0.865 ----- ----- ----- ----- 0.133 RESID 199 (D): -2.917 ----- ----- ----- ----- 0.804 RESID 200 (V): 1.278 ----- ----- ----- ----- -0.595 RESID 201 (L): -3.852 ----- ----- ----- ----- -0.018 RESID 202 (F): -2.843 ----- ----- ----- ----- 0.870 RESID 203 (N): -2.628 ----- ----- ----- ----- -0.140 RESID 204 (F): 0.566 ----- ----- ----- ----- -0.530 RESID 205 (N): -6.169 ----- ----- ----- ----- 0.645 RESID 208 (T): -2.476 ----- ----- ----- ----- -0.614 RESID 209 (L): -0.357 ----- ----- ----- ----- 0.382 RESID 210 (K): -1.546 ----- ----- ----- ----- 0.767 RESID 212 (E): 1.776 ----- ----- ----- ----- 1.197 RESID 213 (G): 2.076 ----- ----- ----- ----- -0.839 RESID 214 (Q): -0.672 ----- ----- ----- ----- -0.090 RESID 215 (A): -3.084 ----- ----- ----- ----- -0.453 RESID 216 (A): -0.111 ----- ----- ----- ----- -0.190 RESID 217 (L): 0.256 ----- ----- ----- ----- -0.293 RESID 218 (D): 3.733 ----- ----- ----- ----- 0.735 RESID 219 (Q): 0.575 ----- ----- ----- ----- -0.072 RESID 220 (L): 0.532 ----- ----- ----- ----- -0.262 RESID 221 (Y): -0.528 ----- ----- ----- ----- 0.339 RESID 222 (S): -1.631 ----- ----- ----- ----- -0.204 RESID 223 (Q): -0.245 ----- ----- ----- ----- 0.225 RESID 224 (L): 1.971 ----- ----- ----- ----- 0.197 RESID 225 (S): -3.973 ----- ----- ----- ----- -0.913 RESID 226 (N): 1.009 ----- ----- ----- ----- 0.091 RESID 227 (L): 4.285 ----- ----- ----- ----- 0.344 RESID 228 (D): 7.629 ----- ----- ----- ----- 0.378 RESID 230 (K): -0.388 ----- ----- ----- ----- -0.289 RESID 231 (D): 0.069 ----- ----- ----- ----- 0.766 RESID 232 (G): -1.992 ----- ----- ----- ----- 0.159 RESID 233 (S): 1.720 ----- ----- ----- ----- 1.215 RESID 234 (V): -5.698 ----- ----- ----- ----- 0.647 RESID 235 (V): 2.325 ----- ----- ----- ----- 0.886 RESID 236 (V): -1.148 ----- ----- ----- ----- -0.484 RESID 237 (L): -0.265 ----- ----- ----- ----- 1.074 RESID 238 (G): -1.606 ----- ----- ----- ----- -0.051 RESID 239 (Y): -0.799 ----- ----- ----- ----- -0.090 RESID 240 (T): -4.868 ----- ----- ----- ----- 0.044 RESID 241 (D): -4.793 ----- ----- ----- ----- -1.230 RESID 244 (G): 3.511 ----- ----- ----- ----- 0.014 RESID 245 (S): -5.581 ----- ----- ----- ----- 0.393 RESID 246 (D): -2.412 ----- ----- ----- ----- 0.622 RESID 247 (A): 0.114 ----- ----- ----- ----- 0.257 RESID 248 (Y): 1.135 ----- ----- ----- ----- -0.440 RESID 249 (N): 1.998 ----- ----- ----- ----- 0.079 RESID 250 (Q): 3.387 ----- ----- ----- ----- 0.174 RESID 251 (G): -0.005 ----- ----- ----- ----- -0.518 RESID 252 (L): 1.162 ----- ----- ----- ----- 0.517 RESID 253 (S): -0.705 ----- ----- ----- ----- 0.379 RESID 254 (E): 3.488 ----- ----- ----- ----- -0.454 RESID 255 (R): -1.156 ----- ----- ----- ----- 0.099 RESID 256 (R): 0.489 ----- ----- ----- ----- 0.553 RESID 257 (A): 0.442 ----- ----- ----- ----- -0.358 RESID 258 (Q): -1.813 ----- ----- ----- ----- 0.140 RESID 259 (S): -0.335 ----- ----- ----- ----- -0.127 RESID 260 (V): -0.303 ----- ----- ----- ----- -0.540 RESID 261 (V): -0.124 ----- ----- ----- ----- -0.036 RESID 262 (D): 0.744 ----- ----- ----- ----- 0.814 RESID 263 (Y): 1.259 ----- ----- ----- ----- 0.627 RESID 264 (L): 1.461 ----- ----- ----- ----- 0.075 RESID 265 (I): 2.527 ----- ----- ----- ----- 1.526 RESID 266 (S): 2.330 ----- ----- ----- ----- 0.080 RESID 267 (K): 0.420 ----- ----- ----- ----- -0.519 RESID 268 (G): -3.455 ----- ----- ----- ----- -0.687 RESID 269 (I): 3.701 ----- ----- ----- ----- 0.121 RESID 271 (A): -1.016 ----- ----- ----- ----- 0.186 RESID 272 (D): -2.188 ----- ----- ----- ----- 0.197 RESID 273 (K): -2.318 ----- ----- ----- ----- 0.242 RESID 274 (I): 3.657 ----- ----- ----- ----- 0.054 RESID 275 (S): 3.731 ----- ----- ----- ----- -0.154 RESID 276 (A): -6.579 ----- ----- ----- ----- 0.000 RESID 277 (R): -5.714 ----- ----- ----- ----- 0.070 RESID 278 (G): 3.553 ----- ----- ----- ----- 0.915 RESID 279 (M): 0.560 ----- ----- ----- ----- 0.585 RESID 280 (G): 1.883 ----- ----- ----- ----- 0.911 RESID 281 (E): -0.074 ----- ----- ----- ----- 0.524 RESID 282 (S): 1.521 ----- ----- ----- ----- -0.436 RESID 283 (N): -4.246 ----- ----- ----- ----- 1.271 RESID 285 (V): 4.580 ----- ----- ----- ----- 0.226 RESID 286 (T): -1.571 ----- ----- ----- ----- 1.845 RESID 287 (G): 1.410 ----- ----- ----- ----- -1.608 RESID 288 (N): 9.317 ----- ----- ----- ----- 1.445 RESID 289 (T): -4.715 ----- ----- ----- ----- -0.233 RESID 290 (C): -2.431 ----- ----- ----- ----- 0.561 RESID 291 (D): -1.277 ----- ----- ----- ----- 0.836 RESID 292 (N): 2.708 ----- ----- ----- ----- -0.048 RESID 293 (V): 2.829 ----- ----- ----- ----- -0.258 RESID 294 (K): 1.277 ----- ----- ----- ----- -0.065 RESID 295 (Q): 1.034 ----- ----- ----- ----- 0.110 RESID 296 (R): -0.270 ----- ----- ----- ----- -0.284 RESID 297 (A): -1.688 ----- ----- ----- ----- 0.174 RESID 298 (A): -1.960 ----- ----- ----- ----- -1.085 RESID 299 (L): 4.715 ----- ----- ----- ----- 0.503 RESID 300 (I): 1.591 ----- ----- ----- ----- -0.227 RESID 301 (D): 0.970 ----- ----- ----- ----- -0.296 RESID 302 (C): 4.114 ----- ----- ----- ----- 0.666 RESID 303 (L): -4.600 ----- ----- ----- ----- 0.024 RESID 304 (A): -0.940 ----- ----- ----- ----- -0.238 RESID 306 (D): -5.550 ----- ----- ----- ----- 0.411 RESID 307 (R): -2.960 ----- ----- ----- ----- -0.171 RESID 308 (R): 3.117 ----- ----- ----- ----- -1.425 RESID 309 (V): 5.725 ----- ----- ----- ----- 0.326 RESID 310 (E): 2.796 ----- ----- ----- ----- 1.051 RESID 311 (I): -4.222 ----- ----- ----- ----- 0.869 RESID 312 (E): -1.400 ----- ----- ----- ----- 0.418 RESID 313 (V): 0.182 ----- ----- ----- ----- 1.111 RESID 314 (K): 1.421 ----- ----- ----- ----- 0.482 RESID 315 (G): -5.647 ----- ----- ----- ----- 0.207 RESID 316 (I): -0.807 ----- ----- ----- ----- 0.355 RESID 317 (K): 5.108 ----- ----- ----- ----- -0.283 RESID 318 (D): 5.350 ----- ----- ----- ----- 0.310 RESID 319 (V): -1.012 ----- ----- ----- ----- 0.008 RESID 320 (V): -1.675 ----- ----- ----- ----- -0.016 RESID 321 (T): -2.201 ----- ----- ----- ----- -0.067 RESID 322 (Q): 0.748 ----- ----- ----- ----- -0.098 RESID 324 (Q): 4.946 ----- ----- ----- ----- 0.769 DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 126 Average Difference: 0.096 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.595 ppm Count: 126 Average Difference: -0.157 +/- 0.576 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 120.392 0.939 RESID 189 (V): H 8.262 8.262 8.179 0.083 RESID 190 (Q): N 124.616 124.616 128.339 -3.723 RESID 190 (Q): H 8.794 8.794 8.597 0.197 RESID 191 (T): N 116.998 116.998 123.125 -6.127 RESID 191 (T): H 8.325 8.325 8.502 -0.177 RESID 192 (K): N 124.172 124.172 127.115 -2.943 RESID 192 (K): H 9.005 9.005 8.781 0.224 RESID 193 (H): N 120.545 120.545 123.289 -2.744 RESID 193 (H): H 8.314 8.314 8.764 -0.450 RESID 194 (F): N 122.258 122.258 122.192 0.066 RESID 194 (F): H 9.093 9.093 9.314 -0.221 RESID 195 (T): N 118.977 118.977 121.534 -2.557 RESID 195 (T): H 8.943 8.943 8.695 0.248 RESID 196 (L): N 127.633 127.633 129.746 -2.113 RESID 196 (L): H 9.382 9.382 9.116 0.266 RESID 197 (K): N 122.163 122.163 125.246 -3.083 RESID 197 (K): H 8.893 8.893 8.684 0.209 RESID 198 (S): N 123.132 123.132 122.749 0.383 RESID 198 (S): H 8.641 8.641 8.565 0.076 RESID 199 (D): N 118.369 118.369 120.460 -2.091 RESID 199 (D): H 9.135 9.135 8.285 0.850 RESID 200 (V): N 116.774 116.774 117.556 -0.782 RESID 200 (V): H 6.855 6.855 7.154 -0.299 RESID 201 (L): N 115.293 115.293 117.145 -1.852 RESID 201 (L): H 6.924 6.924 7.095 -0.171 RESID 202 (F): N 111.272 111.272 111.056 0.216 RESID 202 (F): H 7.778 7.778 7.128 0.650 RESID 203 (N): N 119.638 119.638 120.060 -0.422 RESID 203 (N): H 8.508 8.508 8.752 -0.244 RESID 204 (F): N 120.488 120.488 119.911 0.577 RESID 204 (F): H 7.482 7.482 8.368 -0.886 RESID 205 (N): N 114.473 114.473 117.800 -3.327 RESID 205 (N): H 8.622 8.622 8.117 0.505 RESID 208 (T): N 109.984 109.984 112.411 -2.427 RESID 208 (T): H 7.197 7.197 7.884 -0.687 RESID 209 (L): N 124.628 124.628 124.983 -0.355 RESID 209 (L): H 8.874 8.874 8.534 0.340 RESID 210 (K): N 123.663 123.663 123.521 0.142 RESID 210 (K): H 8.481 8.481 8.022 0.459 RESID 212 (E): N 118.009 118.009 116.857 1.152 RESID 212 (E): H 10.086 10.086 8.899 1.187 RESID 213 (G): N 110.379 110.379 108.279 2.100 RESID 213 (G): H 7.619 7.619 8.277 -0.658 RESID 214 (Q): N 121.362 121.362 121.972 -0.610 RESID 214 (Q): H 7.815 7.815 8.208 -0.393 RESID 215 (A): N 118.897 118.897 122.320 -3.423 RESID 215 (A): H 7.831 7.831 8.434 -0.603 RESID 216 (A): N 120.925 120.925 120.818 0.107 RESID 216 (A): H 7.528 7.528 7.656 -0.128 RESID 217 (L): N 119.535 119.535 118.823 0.712 RESID 217 (L): H 7.930 7.930 8.020 -0.090 RESID 218 (D): N 123.523 123.523 120.069 3.454 RESID 218 (D): H 9.000 9.000 8.151 0.849 RESID 219 (Q): N 119.786 119.786 118.842 0.944 RESID 219 (Q): H 7.715 7.715 7.645 0.070 RESID 220 (L): N 121.571 121.571 119.988 1.583 RESID 220 (L): H 7.750 7.750 8.058 -0.308 RESID 221 (Y): N 119.360 119.360 120.047 -0.687 RESID 221 (Y): H 8.841 8.841 7.951 0.890 RESID 222 (S): N 113.313 113.313 110.131 3.182 RESID 222 (S): H 7.811 7.811 7.939 -0.128 RESID 223 (Q): N 118.639 118.639 119.008 -0.369 RESID 223 (Q): H 7.670 7.670 7.643 0.027 RESID 224 (L): N 117.925 117.925 117.189 0.736 RESID 224 (L): H 7.578 7.578 7.426 0.152 RESID 225 (S): N 112.354 112.354 116.731 -4.377 RESID 225 (S): H 7.193 7.193 8.295 -1.102 RESID 226 (N): N 119.790 119.790 118.858 0.932 RESID 226 (N): H 8.240 8.240 8.343 -0.103 RESID 227 (L): N 121.369 121.369 116.292 5.077 RESID 227 (L): H 7.523 7.523 7.181 0.342 RESID 228 (D): N 127.654 127.654 119.486 8.168 RESID 228 (D): H 8.908 8.908 8.794 0.114 RESID 230 (K): N 118.263 118.263 119.155 -0.892 RESID 230 (K): H 8.212 8.212 8.749 -0.537 RESID 231 (D): N 117.200 117.200 115.347 1.853 RESID 231 (D): H 8.521 8.521 7.826 0.695 RESID 232 (G): N 109.151 109.151 109.890 -0.739 RESID 232 (G): H 8.007 8.007 7.640 0.367 RESID 233 (S): N 116.106 116.106 115.021 1.085 RESID 233 (S): H 8.668 8.668 7.412 1.256 RESID 234 (V): N 121.897 121.897 128.346 -6.449 RESID 234 (V): H 9.039 9.039 8.395 0.644 RESID 235 (V): N 129.796 129.796 128.407 1.389 RESID 235 (V): H 9.227 9.227 8.460 0.767 RESID 236 (V): N 127.617 127.617 128.859 -1.242 RESID 236 (V): H 8.820 8.820 9.345 -0.525 RESID 237 (L): N 127.719 127.719 127.809 -0.090 RESID 237 (L): H 9.732 9.732 8.357 1.375 RESID 238 (G): N 108.192 108.192 109.202 -1.010 RESID 238 (G): H 8.608 8.608 8.426 0.182 RESID 239 (Y): N 122.266 122.266 123.948 -1.682 RESID 239 (Y): H 8.546 8.546 8.504 0.042 RESID 240 (T): N 112.806 112.806 120.169 -7.363 RESID 240 (T): H 8.735 8.735 8.136 0.599 RESID 241 (D): N 114.484 114.484 118.325 -3.841 RESID 241 (D): H 7.098 7.098 8.212 -1.114 RESID 244 (G): N 114.651 114.651 110.147 4.504 RESID 244 (G): H 8.556 8.556 8.617 -0.061 RESID 245 (S): N 115.483 115.483 116.646 -1.163 RESID 245 (S): H 8.386 8.386 7.764 0.622 RESID 246 (D): N 125.775 125.775 127.849 -2.074 RESID 246 (D): H 8.843 8.843 8.921 -0.078 RESID 247 (A): N 122.858 122.858 122.081 0.777 RESID 247 (A): H 8.493 8.493 8.159 0.334 RESID 248 (Y): N 120.739 120.739 119.633 1.106 RESID 248 (Y): H 7.837 7.837 8.221 -0.384 RESID 249 (N): N 119.607 119.607 117.634 1.973 RESID 249 (N): H 8.653 8.653 8.435 0.218 RESID 250 (Q): N 122.604 122.604 120.846 1.758 RESID 250 (Q): H 8.697 8.697 8.334 0.363 RESID 251 (G): N 108.054 108.054 107.415 0.639 RESID 251 (G): H 7.806 7.806 8.235 -0.429 RESID 252 (L): N 122.869 122.869 121.772 1.097 RESID 252 (L): H 8.289 8.289 7.577 0.712 RESID 253 (S): N 114.363 114.363 116.383 -2.020 RESID 253 (S): H 8.476 8.476 8.395 0.081 RESID 254 (E): N 125.148 125.148 122.399 2.749 RESID 254 (E): H 7.619 7.619 8.105 -0.486 RESID 255 (R): N 118.707 118.707 119.222 -0.515 RESID 255 (R): H 8.113 8.113 7.966 0.147 RESID 256 (R): N 119.645 119.645 119.395 0.250 RESID 256 (R): H 8.521 8.521 8.174 0.347 RESID 257 (A): N 121.005 121.005 121.170 -0.165 RESID 257 (A): H 7.900 7.900 8.056 -0.156 RESID 258 (Q): N 117.150 117.150 117.994 -0.844 RESID 258 (Q): H 8.503 8.503 8.466 0.037 RESID 259 (S): N 116.383 116.383 117.279 -0.896 RESID 259 (S): H 8.365 8.365 8.667 -0.302 RESID 260 (V): N 121.286 121.286 122.196 -0.910 RESID 260 (V): H 7.644 7.644 8.622 -0.978 RESID 261 (V): N 120.921 120.921 121.037 -0.116 RESID 261 (V): H 8.116 8.116 7.922 0.194 RESID 262 (D): N 119.045 119.045 120.382 -1.337 RESID 262 (D): H 9.281 9.281 8.852 0.429 RESID 263 (Y): N 121.715 121.715 120.854 0.861 RESID 263 (Y): H 7.997 7.997 7.676 0.321 RESID 264 (L): N 120.621 120.621 120.416 0.205 RESID 264 (L): H 8.541 8.541 8.035 0.506 RESID 265 (I): N 122.604 122.604 120.958 1.646 RESID 265 (I): H 9.108 9.108 8.664 0.444 RESID 266 (S): N 118.909 118.909 115.523 3.386 RESID 266 (S): H 7.845 7.845 7.847 -0.002 RESID 267 (K): N 119.433 119.433 119.333 0.100 RESID 267 (K): H 7.156 7.156 6.962 0.194 RESID 268 (G): N 102.890 102.890 107.152 -4.262 RESID 268 (G): H 7.367 7.367 8.079 -0.712 RESID 269 (I): N 125.099 125.099 121.310 3.789 RESID 269 (I): H 8.056 8.056 7.916 0.140 RESID 271 (A): N 125.137 125.137 125.549 -0.412 RESID 271 (A): H 8.715 8.715 8.539 0.176 RESID 272 (D): N 110.817 110.817 115.372 -4.555 RESID 272 (D): H 8.482 8.482 8.273 0.209 RESID 273 (K): N 117.412 117.412 118.707 -1.295 RESID 273 (K): H 7.887 7.887 7.698 0.189 RESID 274 (I): N 116.649 116.649 112.133 4.516 RESID 274 (I): H 7.339 7.339 7.286 0.053 RESID 275 (S): N 118.157 118.157 114.431 3.726 RESID 275 (S): H 7.936 7.936 8.061 -0.125 RESID 276 (A): N 123.086 123.086 128.559 -5.473 RESID 276 (A): H 8.679 8.679 8.658 0.021 RESID 277 (R): N 119.691 119.691 124.873 -5.182 RESID 277 (R): H 9.013 9.013 8.867 0.146 RESID 278 (G): N 112.485 112.485 111.869 0.616 RESID 278 (G): H 9.350 9.350 8.683 0.667 RESID 279 (M): N 123.602 123.602 125.311 -1.709 RESID 279 (M): H 8.917 8.917 8.617 0.300 RESID 280 (G): N 110.641 110.641 108.290 2.351 RESID 280 (G): H 8.711 8.711 7.696 1.015 RESID 281 (E): N 122.478 122.478 120.101 2.377 RESID 281 (E): H 8.661 8.661 8.531 0.130 RESID 282 (S): N 117.410 117.410 116.314 1.096 RESID 282 (S): H 7.902 7.902 8.110 -0.208 RESID 283 (N): N 114.298 114.298 116.841 -2.543 RESID 283 (N): H 8.998 8.998 7.786 1.212 RESID 285 (V): N 124.829 124.829 120.611 4.218 RESID 285 (V): H 8.518 8.518 8.046 0.472 RESID 286 (T): N 113.159 113.159 115.979 -2.820 RESID 286 (T): H 10.189 10.189 8.121 2.068 RESID 287 (G): N 110.132 110.132 108.912 1.220 RESID 287 (G): H 7.312 7.312 8.416 -1.104 RESID 288 (N): N 126.937 126.937 120.417 6.520 RESID 288 (N): H 9.098 9.098 8.396 0.702 RESID 289 (T): N 115.267 115.267 118.283 -3.016 RESID 289 (T): H 8.611 8.611 7.803 0.808 RESID 290 (C): N 117.405 117.405 120.247 -2.842 RESID 290 (C): H 8.551 8.551 8.602 -0.051 RESID 291 (D): N 122.053 122.053 123.791 -1.738 RESID 291 (D): H 8.687 8.687 7.998 0.689 RESID 292 (N): N 121.647 121.647 118.366 3.281 RESID 292 (N): H 8.755 8.755 8.656 0.099 RESID 293 (V): N 122.778 122.778 120.049 2.729 RESID 293 (V): H 7.398 7.398 7.600 -0.202 RESID 294 (K): N 125.245 125.245 125.758 -0.513 RESID 294 (K): H 8.385 8.385 8.543 -0.158 RESID 295 (Q): N 120.298 120.298 118.417 1.881 RESID 295 (Q): H 7.778 7.778 7.783 -0.005 RESID 296 (R): N 126.561 126.561 120.932 5.629 RESID 296 (R): H 8.793 8.793 8.700 0.093 RESID 297 (A): N 119.550 119.550 120.536 -0.986 RESID 297 (A): H 8.687 8.687 8.513 0.174 RESID 298 (A): N 119.106 119.106 119.158 -0.052 RESID 298 (A): H 7.075 7.075 8.315 -1.240 RESID 299 (L): N 124.787 124.787 119.672 5.115 RESID 299 (L): H 8.705 8.705 7.553 1.152 RESID 300 (I): N 119.258 119.258 118.082 1.176 RESID 300 (I): H 8.318 8.318 8.228 0.090 RESID 301 (D): N 119.186 119.186 117.168 2.018 RESID 301 (D): H 7.489 7.489 7.902 -0.413 RESID 302 (C): N 122.732 122.732 118.503 4.229 RESID 302 (C): H 8.463 8.463 7.626 0.837 RESID 303 (L): N 114.848 114.848 120.114 -5.266 RESID 303 (L): H 8.087 8.087 8.313 -0.226 RESID 304 (A): N 122.942 122.942 124.090 -1.148 RESID 304 (A): H 7.335 7.335 7.536 -0.201 RESID 306 (D): N 112.399 112.399 117.302 -4.903 RESID 306 (D): H 8.061 8.061 7.657 0.404 RESID 307 (R): N 117.200 117.200 121.141 -3.941 RESID 307 (R): H 7.577 7.577 7.983 -0.406 RESID 308 (R): N 124.332 124.332 120.780 3.552 RESID 308 (R): H 7.753 7.753 8.495 -0.742 RESID 309 (V): N 118.897 118.897 122.162 -3.265 RESID 309 (V): H 9.020 9.020 8.778 0.242 RESID 310 (E): N 125.678 125.678 128.358 -2.680 RESID 310 (E): H 9.652 9.652 8.733 0.919 RESID 311 (I): N 122.760 122.760 126.829 -4.069 RESID 311 (I): H 9.405 9.405 8.897 0.508 RESID 312 (E): N 127.936 127.936 129.489 -1.553 RESID 312 (E): H 9.367 9.367 9.213 0.154 RESID 313 (V): N 126.568 126.568 126.793 -0.225 RESID 313 (V): H 9.181 9.181 8.186 0.995 RESID 314 (K): N 128.273 128.273 127.449 0.824 RESID 314 (K): H 9.095 9.095 8.689 0.406 RESID 315 (G): N 108.188 108.188 112.517 -4.329 RESID 315 (G): H 8.446 8.446 8.714 -0.268 RESID 316 (I): N 119.528 119.528 120.046 -0.518 RESID 316 (I): H 7.953 7.953 7.322 0.631 RESID 317 (K): N 127.180 127.180 125.396 1.784 RESID 317 (K): H 8.210 8.210 8.292 -0.082 RESID 318 (D): N 122.691 122.691 119.744 2.947 RESID 318 (D): H 8.422 8.422 8.305 0.117 RESID 319 (V): N 120.583 120.583 120.144 0.439 RESID 319 (V): H 8.223 8.223 8.038 0.185 RESID 320 (V): N 124.833 124.833 120.381 4.452 RESID 320 (V): H 8.361 8.361 8.251 0.110 RESID 321 (T): N 119.444 119.444 120.845 -1.401 RESID 321 (T): H 8.351 8.351 7.883 0.468 RESID 322 (Q): N 124.373 124.373 122.289 2.084 RESID 322 (Q): H 8.458 8.458 8.357 0.101 RESID 324 (Q): N 121.431 121.431 119.893 1.538 RESID 324 (Q): H 8.539 8.539 8.517 0.022 N HA C CA CB H RESID 190 (Q): -3.723 ----- ----- ----- ----- 0.197 RESID 191 (T): -6.127 ----- ----- ----- ----- -0.177 RESID 192 (K): -2.943 ----- ----- ----- ----- 0.224 RESID 193 (H): -2.744 ----- ----- ----- ----- -0.450 RESID 194 (F): 0.066 ----- ----- ----- ----- -0.221 RESID 195 (T): -2.557 ----- ----- ----- ----- 0.248 RESID 196 (L): -2.113 ----- ----- ----- ----- 0.266 RESID 197 (K): -3.083 ----- ----- ----- ----- 0.209 RESID 198 (S): 0.383 ----- ----- ----- ----- 0.076 RESID 199 (D): -2.091 ----- ----- ----- ----- 0.850 RESID 200 (V): -0.782 ----- ----- ----- ----- -0.299 RESID 201 (L): -1.852 ----- ----- ----- ----- -0.171 RESID 202 (F): 0.216 ----- ----- ----- ----- 0.650 RESID 203 (N): -0.422 ----- ----- ----- ----- -0.244 RESID 204 (F): 0.577 ----- ----- ----- ----- -0.886 RESID 205 (N): -3.327 ----- ----- ----- ----- 0.505 RESID 208 (T): -2.427 ----- ----- ----- ----- -0.687 RESID 209 (L): -0.355 ----- ----- ----- ----- 0.340 RESID 210 (K): 0.142 ----- ----- ----- ----- 0.459 RESID 212 (E): 1.152 ----- ----- ----- ----- 1.187 RESID 213 (G): 2.100 ----- ----- ----- ----- -0.658 RESID 214 (Q): -0.610 ----- ----- ----- ----- -0.393 RESID 215 (A): -3.423 ----- ----- ----- ----- -0.603 RESID 216 (A): 0.107 ----- ----- ----- ----- -0.128 RESID 217 (L): 0.712 ----- ----- ----- ----- -0.090 RESID 218 (D): 3.454 ----- ----- ----- ----- 0.849 RESID 219 (Q): 0.944 ----- ----- ----- ----- 0.070 RESID 220 (L): 1.583 ----- ----- ----- ----- -0.308 RESID 221 (Y): -0.687 ----- ----- ----- ----- 0.890 RESID 222 (S): 3.182 ----- ----- ----- ----- -0.128 RESID 223 (Q): -0.369 ----- ----- ----- ----- 0.027 RESID 224 (L): 0.736 ----- ----- ----- ----- 0.152 RESID 225 (S): -4.377 ----- ----- ----- ----- -1.102 RESID 226 (N): 0.932 ----- ----- ----- ----- -0.103 RESID 227 (L): 5.077 ----- ----- ----- ----- 0.342 RESID 228 (D): 8.168 ----- ----- ----- ----- 0.114 RESID 230 (K): -0.892 ----- ----- ----- ----- -0.537 RESID 231 (D): 1.853 ----- ----- ----- ----- 0.695 RESID 232 (G): -0.739 ----- ----- ----- ----- 0.367 RESID 233 (S): 1.085 ----- ----- ----- ----- 1.256 RESID 234 (V): -6.449 ----- ----- ----- ----- 0.644 RESID 235 (V): 1.389 ----- ----- ----- ----- 0.767 RESID 236 (V): -1.242 ----- ----- ----- ----- -0.525 RESID 237 (L): -0.090 ----- ----- ----- ----- 1.375 RESID 238 (G): -1.010 ----- ----- ----- ----- 0.182 RESID 239 (Y): -1.682 ----- ----- ----- ----- 0.042 RESID 240 (T): -7.363 ----- ----- ----- ----- 0.599 RESID 241 (D): -3.841 ----- ----- ----- ----- -1.114 RESID 244 (G): 4.504 ----- ----- ----- ----- -0.061 RESID 245 (S): -1.163 ----- ----- ----- ----- 0.622 RESID 246 (D): -2.074 ----- ----- ----- ----- -0.078 RESID 247 (A): 0.777 ----- ----- ----- ----- 0.334 RESID 248 (Y): 1.106 ----- ----- ----- ----- -0.384 RESID 249 (N): 1.973 ----- ----- ----- ----- 0.218 RESID 250 (Q): 1.758 ----- ----- ----- ----- 0.363 RESID 251 (G): 0.639 ----- ----- ----- ----- -0.429 RESID 252 (L): 1.097 ----- ----- ----- ----- 0.712 RESID 253 (S): -2.020 ----- ----- ----- ----- 0.081 RESID 254 (E): 2.749 ----- ----- ----- ----- -0.486 RESID 255 (R): -0.515 ----- ----- ----- ----- 0.147 RESID 256 (R): 0.250 ----- ----- ----- ----- 0.347 RESID 257 (A): -0.165 ----- ----- ----- ----- -0.156 RESID 258 (Q): -0.844 ----- ----- ----- ----- 0.037 RESID 259 (S): -0.896 ----- ----- ----- ----- -0.302 RESID 260 (V): -0.910 ----- ----- ----- ----- -0.978 RESID 261 (V): -0.116 ----- ----- ----- ----- 0.194 RESID 262 (D): -1.337 ----- ----- ----- ----- 0.429 RESID 263 (Y): 0.861 ----- ----- ----- ----- 0.321 RESID 264 (L): 0.205 ----- ----- ----- ----- 0.506 RESID 265 (I): 1.646 ----- ----- ----- ----- 0.444 RESID 266 (S): 3.386 ----- ----- ----- ----- -0.002 RESID 267 (K): 0.100 ----- ----- ----- ----- 0.194 RESID 268 (G): -4.262 ----- ----- ----- ----- -0.712 RESID 269 (I): 3.789 ----- ----- ----- ----- 0.140 RESID 271 (A): -0.412 ----- ----- ----- ----- 0.176 RESID 272 (D): -4.555 ----- ----- ----- ----- 0.209 RESID 273 (K): -1.295 ----- ----- ----- ----- 0.189 RESID 274 (I): 4.516 ----- ----- ----- ----- 0.053 RESID 275 (S): 3.726 ----- ----- ----- ----- -0.125 RESID 276 (A): -5.473 ----- ----- ----- ----- 0.021 RESID 277 (R): -5.182 ----- ----- ----- ----- 0.146 RESID 278 (G): 0.616 ----- ----- ----- ----- 0.667 RESID 279 (M): -1.709 ----- ----- ----- ----- 0.300 RESID 280 (G): 2.351 ----- ----- ----- ----- 1.015 RESID 281 (E): 2.377 ----- ----- ----- ----- 0.130 RESID 282 (S): 1.096 ----- ----- ----- ----- -0.208 RESID 283 (N): -2.543 ----- ----- ----- ----- 1.212 RESID 285 (V): 4.218 ----- ----- ----- ----- 0.472 RESID 286 (T): -2.820 ----- ----- ----- ----- 2.068 RESID 287 (G): 1.220 ----- ----- ----- ----- -1.104 RESID 288 (N): 6.520 ----- ----- ----- ----- 0.702 RESID 289 (T): -3.016 ----- ----- ----- ----- 0.808 RESID 290 (C): -2.842 ----- ----- ----- ----- -0.051 RESID 291 (D): -1.738 ----- ----- ----- ----- 0.689 RESID 292 (N): 3.281 ----- ----- ----- ----- 0.099 RESID 293 (V): 2.729 ----- ----- ----- ----- -0.202 RESID 294 (K): -0.513 ----- ----- ----- ----- -0.158 RESID 295 (Q): 1.881 ----- ----- ----- ----- -0.005 RESID 296 (R): 5.629 ----- ----- ----- ----- 0.093 RESID 297 (A): -0.986 ----- ----- ----- ----- 0.174 RESID 298 (A): -0.052 ----- ----- ----- ----- -1.240 RESID 299 (L): 5.115 ----- ----- ----- ----- 1.152 RESID 300 (I): 1.176 ----- ----- ----- ----- 0.090 RESID 301 (D): 2.018 ----- ----- ----- ----- -0.413 RESID 302 (C): 4.229 ----- ----- ----- ----- 0.837 RESID 303 (L): -5.266 ----- ----- ----- ----- -0.226 RESID 304 (A): -1.148 ----- ----- ----- ----- -0.201 RESID 306 (D): -4.903 ----- ----- ----- ----- 0.404 RESID 307 (R): -3.941 ----- ----- ----- ----- -0.406 RESID 308 (R): 3.552 ----- ----- ----- ----- -0.742 RESID 309 (V): -3.265 ----- ----- ----- ----- 0.242 RESID 310 (E): -2.680 ----- ----- ----- ----- 0.919 RESID 311 (I): -4.069 ----- ----- ----- ----- 0.508 RESID 312 (E): -1.553 ----- ----- ----- ----- 0.154 RESID 313 (V): -0.225 ----- ----- ----- ----- 0.995 RESID 314 (K): 0.824 ----- ----- ----- ----- 0.406 RESID 315 (G): -4.329 ----- ----- ----- ----- -0.268 RESID 316 (I): -0.518 ----- ----- ----- ----- 0.631 RESID 317 (K): 1.784 ----- ----- ----- ----- -0.082 RESID 318 (D): 2.947 ----- ----- ----- ----- 0.117 RESID 319 (V): 0.439 ----- ----- ----- ----- 0.185 RESID 320 (V): 4.452 ----- ----- ----- ----- 0.110 RESID 321 (T): -1.401 ----- ----- ----- ----- 0.468 RESID 322 (Q): 2.084 ----- ----- ----- ----- 0.101 RESID 324 (Q): 1.538 ----- ----- ----- ----- 0.022 DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 126 Average Difference: 0.144 +/- 2.832 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.558 ppm Count: 126 Average Difference: -0.139 +/- 0.543 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 120.766 0.565 RESID 189 (V): H 8.262 8.262 8.310 -0.048 RESID 190 (Q): N 124.616 124.616 125.373 -0.757 RESID 190 (Q): H 8.794 8.794 8.365 0.429 RESID 191 (T): N 116.998 116.998 121.113 -4.115 RESID 191 (T): H 8.325 8.325 8.521 -0.196 RESID 192 (K): N 124.172 124.172 123.952 0.220 RESID 192 (K): H 9.005 9.005 8.663 0.342 RESID 193 (H): N 120.545 120.545 118.119 2.426 RESID 193 (H): H 8.314 8.314 8.060 0.254 RESID 194 (F): N 122.258 122.258 125.227 -2.969 RESID 194 (F): H 9.093 9.093 8.961 0.132 RESID 195 (T): N 118.977 118.977 120.904 -1.927 RESID 195 (T): H 8.943 8.943 8.737 0.206 RESID 196 (L): N 127.633 127.633 130.817 -3.184 RESID 196 (L): H 9.382 9.382 8.547 0.835 RESID 197 (K): N 122.163 122.163 126.076 -3.913 RESID 197 (K): H 8.893 8.893 8.745 0.148 RESID 198 (S): N 123.132 123.132 122.076 1.056 RESID 198 (S): H 8.641 8.641 8.572 0.069 RESID 199 (D): N 118.369 118.369 119.644 -1.275 RESID 199 (D): H 9.135 9.135 8.319 0.816 RESID 200 (V): N 116.774 116.774 117.840 -1.066 RESID 200 (V): H 6.855 6.855 7.360 -0.505 RESID 201 (L): N 115.293 115.293 116.599 -1.306 RESID 201 (L): H 6.924 6.924 7.015 -0.091 RESID 202 (F): N 111.272 111.272 112.593 -1.321 RESID 202 (F): H 7.778 7.778 6.898 0.880 RESID 203 (N): N 119.638 119.638 121.745 -2.107 RESID 203 (N): H 8.508 8.508 8.770 -0.262 RESID 204 (F): N 120.488 120.488 116.404 4.084 RESID 204 (F): H 7.482 7.482 7.685 -0.203 RESID 205 (N): N 114.473 114.473 119.707 -5.234 RESID 205 (N): H 8.622 8.622 7.195 1.427 RESID 208 (T): N 109.984 109.984 112.471 -2.487 RESID 208 (T): H 7.197 7.197 7.505 -0.308 RESID 209 (L): N 124.628 124.628 124.014 0.614 RESID 209 (L): H 8.874 8.874 8.380 0.494 RESID 210 (K): N 123.663 123.663 125.226 -1.563 RESID 210 (K): H 8.481 8.481 8.105 0.376 RESID 212 (E): N 118.009 118.009 116.957 1.052 RESID 212 (E): H 10.086 10.086 8.843 1.243 RESID 213 (G): N 110.379 110.379 107.738 2.641 RESID 213 (G): H 7.619 7.619 8.264 -0.645 RESID 214 (Q): N 121.362 121.362 121.905 -0.543 RESID 214 (Q): H 7.815 7.815 8.120 -0.305 RESID 215 (A): N 118.897 118.897 122.109 -3.212 RESID 215 (A): H 7.831 7.831 8.396 -0.565 RESID 216 (A): N 120.925 120.925 120.863 0.062 RESID 216 (A): H 7.528 7.528 7.636 -0.108 RESID 217 (L): N 119.535 119.535 118.605 0.930 RESID 217 (L): H 7.930 7.930 8.084 -0.154 RESID 218 (D): N 123.523 123.523 120.158 3.365 RESID 218 (D): H 9.000 9.000 8.092 0.908 RESID 219 (Q): N 119.786 119.786 119.672 0.114 RESID 219 (Q): H 7.715 7.715 7.766 -0.051 RESID 220 (L): N 121.571 121.571 120.688 0.883 RESID 220 (L): H 7.750 7.750 8.112 -0.362 RESID 221 (Y): N 119.360 119.360 119.728 -0.368 RESID 221 (Y): H 8.841 8.841 7.946 0.895 RESID 222 (S): N 113.313 113.313 114.627 -1.314 RESID 222 (S): H 7.811 7.811 7.947 -0.136 RESID 223 (Q): N 118.639 118.639 119.038 -0.399 RESID 223 (Q): H 7.670 7.670 7.521 0.149 RESID 224 (L): N 117.925 117.925 115.304 2.621 RESID 224 (L): H 7.578 7.578 7.206 0.372 RESID 225 (S): N 112.354 112.354 116.189 -3.835 RESID 225 (S): H 7.193 7.193 7.856 -0.663 RESID 226 (N): N 119.790 119.790 119.635 0.155 RESID 226 (N): H 8.240 8.240 7.621 0.619 RESID 227 (L): N 121.369 121.369 116.581 4.788 RESID 227 (L): H 7.523 7.523 7.223 0.300 RESID 228 (D): N 127.654 127.654 119.501 8.153 RESID 228 (D): H 8.908 8.908 7.998 0.910 RESID 230 (K): N 118.263 118.263 119.401 -1.138 RESID 230 (K): H 8.212 8.212 8.219 -0.007 RESID 231 (D): N 117.200 117.200 115.534 1.666 RESID 231 (D): H 8.521 8.521 7.917 0.604 RESID 232 (G): N 109.151 109.151 109.351 -0.200 RESID 232 (G): H 8.007 8.007 7.690 0.317 RESID 233 (S): N 116.106 116.106 115.347 0.759 RESID 233 (S): H 8.668 8.668 7.429 1.239 RESID 234 (V): N 121.897 121.897 128.393 -6.496 RESID 234 (V): H 9.039 9.039 8.435 0.603 RESID 235 (V): N 129.796 129.796 127.039 2.757 RESID 235 (V): H 9.227 9.227 8.597 0.630 RESID 236 (V): N 127.617 127.617 128.484 -0.867 RESID 236 (V): H 8.820 8.820 9.347 -0.527 RESID 237 (L): N 127.719 127.719 126.302 1.417 RESID 237 (L): H 9.732 9.732 8.424 1.308 RESID 238 (G): N 108.192 108.192 108.786 -0.594 RESID 238 (G): H 8.608 8.608 8.374 0.234 RESID 239 (Y): N 122.266 122.266 122.094 0.172 RESID 239 (Y): H 8.546 8.546 8.863 -0.317 RESID 240 (T): N 112.806 112.806 116.205 -3.399 RESID 240 (T): H 8.735 8.735 8.526 0.209 RESID 241 (D): N 114.484 114.484 118.479 -3.995 RESID 241 (D): H 7.098 7.098 8.387 -1.289 RESID 244 (G): N 114.651 114.651 109.829 4.822 RESID 244 (G): H 8.556 8.556 8.511 0.045 RESID 245 (S): N 115.483 115.483 114.214 1.269 RESID 245 (S): H 8.386 8.386 7.759 0.627 RESID 246 (D): N 125.775 125.775 128.296 -2.521 RESID 246 (D): H 8.843 8.843 8.896 -0.053 RESID 247 (A): N 122.858 122.858 122.422 0.436 RESID 247 (A): H 8.493 8.493 8.311 0.182 RESID 248 (Y): N 120.739 120.739 119.946 0.793 RESID 248 (Y): H 7.837 7.837 8.212 -0.375 RESID 249 (N): N 119.607 119.607 117.764 1.843 RESID 249 (N): H 8.653 8.653 8.554 0.099 RESID 250 (Q): N 122.604 122.604 121.605 0.999 RESID 250 (Q): H 8.697 8.697 8.688 0.009 RESID 251 (G): N 108.054 108.054 107.536 0.518 RESID 251 (G): H 7.806 7.806 8.426 -0.620 RESID 252 (L): N 122.869 122.869 121.363 1.506 RESID 252 (L): H 8.289 8.289 7.683 0.606 RESID 253 (S): N 114.363 114.363 116.051 -1.688 RESID 253 (S): H 8.476 8.476 8.157 0.319 RESID 254 (E): N 125.148 125.148 121.551 3.597 RESID 254 (E): H 7.619 7.619 8.121 -0.502 RESID 255 (R): N 118.707 118.707 120.269 -1.562 RESID 255 (R): H 8.113 8.113 7.825 0.288 RESID 256 (R): N 119.645 119.645 117.958 1.687 RESID 256 (R): H 8.521 8.521 7.960 0.561 RESID 257 (A): N 121.005 121.005 121.827 -0.822 RESID 257 (A): H 7.900 7.900 8.332 -0.432 RESID 258 (Q): N 117.150 117.150 119.000 -1.850 RESID 258 (Q): H 8.503 8.503 8.667 -0.164 RESID 259 (S): N 116.383 116.383 115.589 0.794 RESID 259 (S): H 8.365 8.365 8.528 -0.163 RESID 260 (V): N 121.286 121.286 121.788 -0.502 RESID 260 (V): H 7.644 7.644 8.415 -0.771 RESID 261 (V): N 120.921 120.921 121.030 -0.109 RESID 261 (V): H 8.116 8.116 7.841 0.275 RESID 262 (D): N 119.045 119.045 119.870 -0.825 RESID 262 (D): H 9.281 9.281 8.745 0.536 RESID 263 (Y): N 121.715 121.715 119.759 1.956 RESID 263 (Y): H 7.997 7.997 7.543 0.454 RESID 264 (L): N 120.621 120.621 118.894 1.727 RESID 264 (L): H 8.541 8.541 7.934 0.607 RESID 265 (I): N 122.604 122.604 120.099 2.505 RESID 265 (I): H 9.108 9.108 7.769 1.339 RESID 266 (S): N 118.909 118.909 116.595 2.314 RESID 266 (S): H 7.845 7.845 7.844 0.001 RESID 267 (K): N 119.433 119.433 118.731 0.702 RESID 267 (K): H 7.156 7.156 7.597 -0.441 RESID 268 (G): N 102.890 102.890 106.961 -4.071 RESID 268 (G): H 7.367 7.367 7.983 -0.616 RESID 269 (I): N 125.099 125.099 121.479 3.620 RESID 269 (I): H 8.056 8.056 7.714 0.342 RESID 271 (A): N 125.137 125.137 125.181 -0.044 RESID 271 (A): H 8.715 8.715 8.514 0.201 RESID 272 (D): N 110.817 110.817 115.190 -4.373 RESID 272 (D): H 8.482 8.482 8.174 0.308 RESID 273 (K): N 117.412 117.412 118.697 -1.285 RESID 273 (K): H 7.887 7.887 7.691 0.196 RESID 274 (I): N 116.649 116.649 112.338 4.311 RESID 274 (I): H 7.339 7.339 7.308 0.031 RESID 275 (S): N 118.157 118.157 114.294 3.863 RESID 275 (S): H 7.936 7.936 8.274 -0.338 RESID 276 (A): N 123.086 123.086 128.273 -5.187 RESID 276 (A): H 8.679 8.679 8.624 0.055 RESID 277 (R): N 119.691 119.691 121.380 -1.689 RESID 277 (R): H 9.013 9.013 8.296 0.717 RESID 278 (G): N 112.485 112.485 110.919 1.566 RESID 278 (G): H 9.350 9.350 8.701 0.649 RESID 279 (M): N 123.602 123.602 125.099 -1.497 RESID 279 (M): H 8.917 8.917 8.113 0.804 RESID 280 (G): N 110.641 110.641 107.651 2.990 RESID 280 (G): H 8.711 8.711 7.648 1.063 RESID 281 (E): N 122.478 122.478 120.729 1.749 RESID 281 (E): H 8.661 8.661 8.071 0.590 RESID 282 (S): N 117.410 117.410 117.167 0.243 RESID 282 (S): H 7.902 7.902 8.349 -0.447 RESID 283 (N): N 114.298 114.298 116.361 -2.063 RESID 283 (N): H 8.998 8.998 7.791 1.207 RESID 285 (V): N 124.829 124.829 119.200 5.629 RESID 285 (V): H 8.518 8.518 8.365 0.153 RESID 286 (T): N 113.159 113.159 113.304 -0.145 RESID 286 (T): H 10.189 10.189 7.948 2.241 RESID 287 (G): N 110.132 110.132 107.391 2.741 RESID 287 (G): H 7.312 7.312 8.533 -1.221 RESID 288 (N): N 126.937 126.937 118.617 8.320 RESID 288 (N): H 9.098 9.098 7.464 1.634 RESID 289 (T): N 115.267 115.267 114.210 1.057 RESID 289 (T): H 8.611 8.611 7.993 0.618 RESID 290 (C): N 117.405 117.405 121.108 -3.703 RESID 290 (C): H 8.551 8.551 8.550 0.001 RESID 291 (D): N 122.053 122.053 122.437 -0.384 RESID 291 (D): H 8.687 8.687 7.564 1.123 RESID 292 (N): N 121.647 121.647 117.717 3.930 RESID 292 (N): H 8.755 8.755 8.282 0.473 RESID 293 (V): N 122.778 122.778 120.024 2.754 RESID 293 (V): H 7.398 7.398 7.427 -0.029 RESID 294 (K): N 125.245 125.245 124.711 0.534 RESID 294 (K): H 8.385 8.385 8.491 -0.106 RESID 295 (Q): N 120.298 120.298 119.947 0.351 RESID 295 (Q): H 7.778 7.778 7.733 0.045 RESID 296 (R): N 126.561 126.561 121.593 4.968 RESID 296 (R): H 8.793 8.793 8.671 0.122 RESID 297 (A): N 119.550 119.550 121.655 -2.105 RESID 297 (A): H 8.687 8.687 8.400 0.287 RESID 298 (A): N 119.106 119.106 120.109 -1.003 RESID 298 (A): H 7.075 7.075 8.371 -1.296 RESID 299 (L): N 124.787 124.787 120.037 4.750 RESID 299 (L): H 8.705 8.705 7.695 1.010 RESID 300 (I): N 119.258 119.258 114.281 4.977 RESID 300 (I): H 8.318 8.318 7.512 0.806 RESID 301 (D): N 119.186 119.186 119.038 0.148 RESID 301 (D): H 7.489 7.489 7.826 -0.337 RESID 302 (C): N 122.732 122.732 118.484 4.248 RESID 302 (C): H 8.463 8.463 7.577 0.886 RESID 303 (L): N 114.848 114.848 119.582 -4.734 RESID 303 (L): H 8.087 8.087 8.344 -0.257 RESID 304 (A): N 122.942 122.942 124.191 -1.249 RESID 304 (A): H 7.335 7.335 7.535 -0.200 RESID 306 (D): N 112.399 112.399 117.242 -4.843 RESID 306 (D): H 8.061 8.061 7.713 0.348 RESID 307 (R): N 117.200 117.200 120.703 -3.503 RESID 307 (R): H 7.577 7.577 7.788 -0.211 RESID 308 (R): N 124.332 124.332 120.932 3.400 RESID 308 (R): H 7.753 7.753 8.796 -1.043 RESID 309 (V): N 118.897 118.897 114.635 4.262 RESID 309 (V): H 9.020 9.020 8.635 0.385 RESID 310 (E): N 125.678 125.678 123.907 1.771 RESID 310 (E): H 9.652 9.652 8.851 0.801 RESID 311 (I): N 122.760 122.760 127.144 -4.384 RESID 311 (I): H 9.405 9.405 8.568 0.837 RESID 312 (E): N 127.936 127.936 129.729 -1.793 RESID 312 (E): H 9.367 9.367 9.013 0.354 RESID 313 (V): N 126.568 126.568 127.021 -0.453 RESID 313 (V): H 9.181 9.181 7.932 1.249 RESID 314 (K): N 128.273 128.273 127.237 1.036 RESID 314 (K): H 9.095 9.095 8.743 0.352 RESID 315 (G): N 108.188 108.188 112.743 -4.555 RESID 315 (G): H 8.446 8.446 8.252 0.194 RESID 316 (I): N 119.528 119.528 120.037 -0.509 RESID 316 (I): H 7.953 7.953 7.867 0.086 RESID 317 (K): N 127.180 127.180 127.748 -0.568 RESID 317 (K): H 8.210 8.210 8.293 -0.083 RESID 318 (D): N 122.691 122.691 126.915 -4.224 RESID 318 (D): H 8.422 8.422 8.448 -0.026 RESID 319 (V): N 120.583 120.583 120.152 0.431 RESID 319 (V): H 8.223 8.223 8.208 0.015 RESID 320 (V): N 124.833 124.833 119.743 5.090 RESID 320 (V): H 8.361 8.361 8.275 0.086 RESID 321 (T): N 119.444 119.444 120.678 -1.234 RESID 321 (T): H 8.351 8.351 8.007 0.344 RESID 322 (Q): N 124.373 124.373 127.610 -3.237 RESID 322 (Q): H 8.458 8.458 8.505 -0.047 RESID 324 (Q): N 121.431 121.431 118.949 2.482 RESID 324 (Q): H 8.539 8.539 8.079 0.460 N HA C CA CB H RESID 190 (Q): -0.757 ----- ----- ----- ----- 0.429 RESID 191 (T): -4.115 ----- ----- ----- ----- -0.196 RESID 192 (K): 0.220 ----- ----- ----- ----- 0.342 RESID 193 (H): 2.426 ----- ----- ----- ----- 0.254 RESID 194 (F): -2.969 ----- ----- ----- ----- 0.132 RESID 195 (T): -1.927 ----- ----- ----- ----- 0.206 RESID 196 (L): -3.184 ----- ----- ----- ----- 0.835 RESID 197 (K): -3.913 ----- ----- ----- ----- 0.148 RESID 198 (S): 1.056 ----- ----- ----- ----- 0.069 RESID 199 (D): -1.275 ----- ----- ----- ----- 0.816 RESID 200 (V): -1.066 ----- ----- ----- ----- -0.505 RESID 201 (L): -1.306 ----- ----- ----- ----- -0.091 RESID 202 (F): -1.321 ----- ----- ----- ----- 0.880 RESID 203 (N): -2.107 ----- ----- ----- ----- -0.262 RESID 204 (F): 4.084 ----- ----- ----- ----- -0.203 RESID 205 (N): -5.234 ----- ----- ----- ----- 1.427 RESID 208 (T): -2.487 ----- ----- ----- ----- -0.308 RESID 209 (L): 0.614 ----- ----- ----- ----- 0.494 RESID 210 (K): -1.563 ----- ----- ----- ----- 0.376 RESID 212 (E): 1.052 ----- ----- ----- ----- 1.243 RESID 213 (G): 2.641 ----- ----- ----- ----- -0.645 RESID 214 (Q): -0.543 ----- ----- ----- ----- -0.305 RESID 215 (A): -3.212 ----- ----- ----- ----- -0.565 RESID 216 (A): 0.062 ----- ----- ----- ----- -0.108 RESID 217 (L): 0.930 ----- ----- ----- ----- -0.154 RESID 218 (D): 3.365 ----- ----- ----- ----- 0.908 RESID 219 (Q): 0.114 ----- ----- ----- ----- -0.051 RESID 220 (L): 0.883 ----- ----- ----- ----- -0.362 RESID 221 (Y): -0.368 ----- ----- ----- ----- 0.895 RESID 222 (S): -1.314 ----- ----- ----- ----- -0.136 RESID 223 (Q): -0.399 ----- ----- ----- ----- 0.149 RESID 224 (L): 2.621 ----- ----- ----- ----- 0.372 RESID 225 (S): -3.835 ----- ----- ----- ----- -0.663 RESID 226 (N): 0.155 ----- ----- ----- ----- 0.619 RESID 227 (L): 4.788 ----- ----- ----- ----- 0.300 RESID 228 (D): 8.153 ----- ----- ----- ----- 0.910 RESID 230 (K): -1.138 ----- ----- ----- ----- -0.007 RESID 231 (D): 1.666 ----- ----- ----- ----- 0.604 RESID 232 (G): -0.200 ----- ----- ----- ----- 0.317 RESID 233 (S): 0.759 ----- ----- ----- ----- 1.239 RESID 234 (V): -6.496 ----- ----- ----- ----- 0.603 RESID 235 (V): 2.757 ----- ----- ----- ----- 0.630 RESID 236 (V): -0.867 ----- ----- ----- ----- -0.527 RESID 237 (L): 1.417 ----- ----- ----- ----- 1.308 RESID 238 (G): -0.594 ----- ----- ----- ----- 0.234 RESID 239 (Y): 0.172 ----- ----- ----- ----- -0.317 RESID 240 (T): -3.399 ----- ----- ----- ----- 0.209 RESID 241 (D): -3.995 ----- ----- ----- ----- -1.289 RESID 244 (G): 4.822 ----- ----- ----- ----- 0.045 RESID 245 (S): 1.269 ----- ----- ----- ----- 0.627 RESID 246 (D): -2.521 ----- ----- ----- ----- -0.053 RESID 247 (A): 0.436 ----- ----- ----- ----- 0.182 RESID 248 (Y): 0.793 ----- ----- ----- ----- -0.375 RESID 249 (N): 1.843 ----- ----- ----- ----- 0.099 RESID 250 (Q): 0.999 ----- ----- ----- ----- 0.009 RESID 251 (G): 0.518 ----- ----- ----- ----- -0.620 RESID 252 (L): 1.506 ----- ----- ----- ----- 0.606 RESID 253 (S): -1.688 ----- ----- ----- ----- 0.319 RESID 254 (E): 3.597 ----- ----- ----- ----- -0.502 RESID 255 (R): -1.562 ----- ----- ----- ----- 0.288 RESID 256 (R): 1.687 ----- ----- ----- ----- 0.561 RESID 257 (A): -0.822 ----- ----- ----- ----- -0.432 RESID 258 (Q): -1.850 ----- ----- ----- ----- -0.164 RESID 259 (S): 0.794 ----- ----- ----- ----- -0.163 RESID 260 (V): -0.502 ----- ----- ----- ----- -0.771 RESID 261 (V): -0.109 ----- ----- ----- ----- 0.275 RESID 262 (D): -0.825 ----- ----- ----- ----- 0.536 RESID 263 (Y): 1.956 ----- ----- ----- ----- 0.454 RESID 264 (L): 1.727 ----- ----- ----- ----- 0.607 RESID 265 (I): 2.505 ----- ----- ----- ----- 1.339 RESID 266 (S): 2.314 ----- ----- ----- ----- 0.001 RESID 267 (K): 0.702 ----- ----- ----- ----- -0.441 RESID 268 (G): -4.071 ----- ----- ----- ----- -0.616 RESID 269 (I): 3.620 ----- ----- ----- ----- 0.342 RESID 271 (A): -0.044 ----- ----- ----- ----- 0.201 RESID 272 (D): -4.373 ----- ----- ----- ----- 0.308 RESID 273 (K): -1.285 ----- ----- ----- ----- 0.196 RESID 274 (I): 4.311 ----- ----- ----- ----- 0.031 RESID 275 (S): 3.863 ----- ----- ----- ----- -0.338 RESID 276 (A): -5.187 ----- ----- ----- ----- 0.055 RESID 277 (R): -1.689 ----- ----- ----- ----- 0.717 RESID 278 (G): 1.566 ----- ----- ----- ----- 0.649 RESID 279 (M): -1.497 ----- ----- ----- ----- 0.804 RESID 280 (G): 2.990 ----- ----- ----- ----- 1.063 RESID 281 (E): 1.749 ----- ----- ----- ----- 0.590 RESID 282 (S): 0.243 ----- ----- ----- ----- -0.447 RESID 283 (N): -2.063 ----- ----- ----- ----- 1.207 RESID 285 (V): 5.629 ----- ----- ----- ----- 0.153 RESID 286 (T): -0.145 ----- ----- ----- ----- 2.241 RESID 287 (G): 2.741 ----- ----- ----- ----- -1.221 RESID 288 (N): 8.320 ----- ----- ----- ----- 1.634 RESID 289 (T): 1.057 ----- ----- ----- ----- 0.618 RESID 290 (C): -3.703 ----- ----- ----- ----- 0.001 RESID 291 (D): -0.384 ----- ----- ----- ----- 1.123 RESID 292 (N): 3.930 ----- ----- ----- ----- 0.473 RESID 293 (V): 2.754 ----- ----- ----- ----- -0.029 RESID 294 (K): 0.534 ----- ----- ----- ----- -0.106 RESID 295 (Q): 0.351 ----- ----- ----- ----- 0.045 RESID 296 (R): 4.968 ----- ----- ----- ----- 0.122 RESID 297 (A): -2.105 ----- ----- ----- ----- 0.287 RESID 298 (A): -1.003 ----- ----- ----- ----- -1.296 RESID 299 (L): 4.750 ----- ----- ----- ----- 1.010 RESID 300 (I): 4.977 ----- ----- ----- ----- 0.806 RESID 301 (D): 0.148 ----- ----- ----- ----- -0.337 RESID 302 (C): 4.248 ----- ----- ----- ----- 0.886 RESID 303 (L): -4.734 ----- ----- ----- ----- -0.257 RESID 304 (A): -1.249 ----- ----- ----- ----- -0.200 RESID 306 (D): -4.843 ----- ----- ----- ----- 0.348 RESID 307 (R): -3.503 ----- ----- ----- ----- -0.211 RESID 308 (R): 3.400 ----- ----- ----- ----- -1.043 RESID 309 (V): 4.262 ----- ----- ----- ----- 0.385 RESID 310 (E): 1.771 ----- ----- ----- ----- 0.801 RESID 311 (I): -4.384 ----- ----- ----- ----- 0.837 RESID 312 (E): -1.793 ----- ----- ----- ----- 0.354 RESID 313 (V): -0.453 ----- ----- ----- ----- 1.249 RESID 314 (K): 1.036 ----- ----- ----- ----- 0.352 RESID 315 (G): -4.555 ----- ----- ----- ----- 0.194 RESID 316 (I): -0.509 ----- ----- ----- ----- 0.086 RESID 317 (K): -0.568 ----- ----- ----- ----- -0.083 RESID 318 (D): -4.224 ----- ----- ----- ----- -0.026 RESID 319 (V): 0.431 ----- ----- ----- ----- 0.015 RESID 320 (V): 5.090 ----- ----- ----- ----- 0.086 RESID 321 (T): -1.234 ----- ----- ----- ----- 0.344 RESID 322 (Q): -3.237 ----- ----- ----- ----- -0.047 RESID 324 (Q): 2.482 ----- ----- ----- ----- 0.460 DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 126 Average Difference: -0.134 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.630 ppm Count: 126 Average Difference: -0.218 +/- 0.594 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 120.290 1.041 RESID 189 (V): H 8.262 8.262 8.223 0.039 RESID 190 (Q): N 124.616 124.616 127.891 -3.275 RESID 190 (Q): H 8.794 8.794 8.593 0.201 RESID 191 (T): N 116.998 116.998 122.428 -5.430 RESID 191 (T): H 8.325 8.325 8.374 -0.049 RESID 192 (K): N 124.172 124.172 119.665 4.507 RESID 192 (K): H 9.005 9.005 7.928 1.077 RESID 193 (H): N 120.545 120.545 118.065 2.480 RESID 193 (H): H 8.314 8.314 8.134 0.180 RESID 194 (F): N 122.258 122.258 124.124 -1.866 RESID 194 (F): H 9.093 9.093 8.981 0.112 RESID 195 (T): N 118.977 118.977 121.194 -2.217 RESID 195 (T): H 8.943 8.943 8.695 0.248 RESID 196 (L): N 127.633 127.633 130.906 -3.273 RESID 196 (L): H 9.382 9.382 8.709 0.673 RESID 197 (K): N 122.163 122.163 125.096 -2.933 RESID 197 (K): H 8.893 8.893 8.679 0.214 RESID 198 (S): N 123.132 123.132 124.000 -0.868 RESID 198 (S): H 8.641 8.641 8.464 0.177 RESID 199 (D): N 118.369 118.369 120.133 -1.764 RESID 199 (D): H 9.135 9.135 8.229 0.906 RESID 200 (V): N 116.774 116.774 117.560 -0.786 RESID 200 (V): H 6.855 6.855 7.300 -0.445 RESID 201 (L): N 115.293 115.293 117.863 -2.570 RESID 201 (L): H 6.924 6.924 7.039 -0.115 RESID 202 (F): N 111.272 111.272 112.735 -1.463 RESID 202 (F): H 7.778 7.778 6.879 0.899 RESID 203 (N): N 119.638 119.638 121.161 -1.523 RESID 203 (N): H 8.508 8.508 8.842 -0.334 RESID 204 (F): N 120.488 120.488 118.994 1.494 RESID 204 (F): H 7.482 7.482 8.031 -0.549 RESID 205 (N): N 114.473 114.473 119.389 -4.916 RESID 205 (N): H 8.622 8.622 7.825 0.797 RESID 208 (T): N 109.984 109.984 112.255 -2.271 RESID 208 (T): H 7.197 7.197 7.856 -0.659 RESID 209 (L): N 124.628 124.628 124.448 0.180 RESID 209 (L): H 8.874 8.874 8.537 0.337 RESID 210 (K): N 123.663 123.663 122.417 1.246 RESID 210 (K): H 8.481 8.481 8.245 0.236 RESID 212 (E): N 118.009 118.009 116.876 1.133 RESID 212 (E): H 10.086 10.086 8.846 1.240 RESID 213 (G): N 110.379 110.379 107.897 2.482 RESID 213 (G): H 7.619 7.619 8.223 -0.604 RESID 214 (Q): N 121.362 121.362 122.071 -0.709 RESID 214 (Q): H 7.815 7.815 8.200 -0.385 RESID 215 (A): N 118.897 118.897 122.071 -3.174 RESID 215 (A): H 7.831 7.831 8.458 -0.627 RESID 216 (A): N 120.925 120.925 120.878 0.047 RESID 216 (A): H 7.528 7.528 7.628 -0.100 RESID 217 (L): N 119.535 119.535 119.115 0.420 RESID 217 (L): H 7.930 7.930 7.976 -0.046 RESID 218 (D): N 123.523 123.523 120.005 3.518 RESID 218 (D): H 9.000 9.000 8.053 0.947 RESID 219 (Q): N 119.786 119.786 118.944 0.842 RESID 219 (Q): H 7.715 7.715 7.733 -0.018 RESID 220 (L): N 121.571 121.571 120.896 0.675 RESID 220 (L): H 7.750 7.750 8.073 -0.323 RESID 221 (Y): N 119.360 119.360 120.009 -0.649 RESID 221 (Y): H 8.841 8.841 8.170 0.671 RESID 222 (S): N 113.313 113.313 114.892 -1.579 RESID 222 (S): H 7.811 7.811 7.859 -0.048 RESID 223 (Q): N 118.639 118.639 118.248 0.391 RESID 223 (Q): H 7.670 7.670 7.442 0.228 RESID 224 (L): N 117.925 117.925 116.265 1.660 RESID 224 (L): H 7.578 7.578 7.356 0.222 RESID 225 (S): N 112.354 112.354 116.834 -4.480 RESID 225 (S): H 7.193 7.193 8.277 -1.084 RESID 226 (N): N 119.790 119.790 118.849 0.941 RESID 226 (N): H 8.240 8.240 7.967 0.273 RESID 227 (L): N 121.369 121.369 117.080 4.289 RESID 227 (L): H 7.523 7.523 7.170 0.353 RESID 228 (D): N 127.654 127.654 119.168 8.486 RESID 228 (D): H 8.908 8.908 8.377 0.531 RESID 230 (K): N 118.263 118.263 118.438 -0.175 RESID 230 (K): H 8.212 8.212 7.998 0.214 RESID 231 (D): N 117.200 117.200 115.472 1.728 RESID 231 (D): H 8.521 8.521 7.858 0.663 RESID 232 (G): N 109.151 109.151 110.196 -1.045 RESID 232 (G): H 8.007 8.007 7.792 0.215 RESID 233 (S): N 116.106 116.106 115.489 0.617 RESID 233 (S): H 8.668 8.668 7.475 1.193 RESID 234 (V): N 121.897 121.897 128.583 -6.686 RESID 234 (V): H 9.039 9.039 8.638 0.401 RESID 235 (V): N 129.796 129.796 128.926 0.870 RESID 235 (V): H 9.227 9.227 8.461 0.766 RESID 236 (V): N 127.617 127.617 129.199 -1.582 RESID 236 (V): H 8.820 8.820 9.238 -0.418 RESID 237 (L): N 127.719 127.719 127.798 -0.079 RESID 237 (L): H 9.732 9.732 8.375 1.357 RESID 238 (G): N 108.192 108.192 109.763 -1.571 RESID 238 (G): H 8.608 8.608 8.476 0.132 RESID 239 (Y): N 122.266 122.266 121.675 0.591 RESID 239 (Y): H 8.546 8.546 8.450 0.096 RESID 240 (T): N 112.806 112.806 117.517 -4.711 RESID 240 (T): H 8.735 8.735 8.357 0.378 RESID 241 (D): N 114.484 114.484 121.335 -6.851 RESID 241 (D): H 7.098 7.098 8.465 -1.367 RESID 244 (G): N 114.651 114.651 110.175 4.476 RESID 244 (G): H 8.556 8.556 8.346 0.210 RESID 245 (S): N 115.483 115.483 115.955 -0.472 RESID 245 (S): H 8.386 8.386 7.851 0.535 RESID 246 (D): N 125.775 125.775 127.463 -1.688 RESID 246 (D): H 8.843 8.843 8.854 -0.011 RESID 247 (A): N 122.858 122.858 122.773 0.085 RESID 247 (A): H 8.493 8.493 8.176 0.317 RESID 248 (Y): N 120.739 120.739 119.884 0.855 RESID 248 (Y): H 7.837 7.837 8.170 -0.333 RESID 249 (N): N 119.607 119.607 118.023 1.584 RESID 249 (N): H 8.653 8.653 8.457 0.196 RESID 250 (Q): N 122.604 122.604 120.052 2.552 RESID 250 (Q): H 8.697 8.697 8.232 0.465 RESID 251 (G): N 108.054 108.054 107.512 0.542 RESID 251 (G): H 7.806 7.806 8.067 -0.261 RESID 252 (L): N 122.869 122.869 121.735 1.134 RESID 252 (L): H 8.289 8.289 7.703 0.586 RESID 253 (S): N 114.363 114.363 114.527 -0.164 RESID 253 (S): H 8.476 8.476 8.250 0.226 RESID 254 (E): N 125.148 125.148 121.353 3.795 RESID 254 (E): H 7.619 7.619 8.042 -0.423 RESID 255 (R): N 118.707 118.707 119.063 -0.356 RESID 255 (R): H 8.113 8.113 7.961 0.152 RESID 256 (R): N 119.645 119.645 119.553 0.092 RESID 256 (R): H 8.521 8.521 8.100 0.421 RESID 257 (A): N 121.005 121.005 121.317 -0.312 RESID 257 (A): H 7.900 7.900 8.186 -0.286 RESID 258 (Q): N 117.150 117.150 117.763 -0.613 RESID 258 (Q): H 8.503 8.503 8.262 0.241 RESID 259 (S): N 116.383 116.383 116.565 -0.182 RESID 259 (S): H 8.365 8.365 8.407 -0.042 RESID 260 (V): N 121.286 121.286 122.427 -1.141 RESID 260 (V): H 7.644 7.644 8.601 -0.957 RESID 261 (V): N 120.921 120.921 120.733 0.188 RESID 261 (V): H 8.116 8.116 7.913 0.203 RESID 262 (D): N 119.045 119.045 119.792 -0.747 RESID 262 (D): H 9.281 9.281 8.847 0.434 RESID 263 (Y): N 121.715 121.715 119.498 2.217 RESID 263 (Y): H 7.997 7.997 7.626 0.371 RESID 264 (L): N 120.621 120.621 118.230 2.391 RESID 264 (L): H 8.541 8.541 7.801 0.740 RESID 265 (I): N 122.604 122.604 117.638 4.966 RESID 265 (I): H 9.108 9.108 7.385 1.723 RESID 266 (S): N 118.909 118.909 116.286 2.623 RESID 266 (S): H 7.845 7.845 7.773 0.072 RESID 267 (K): N 119.433 119.433 119.062 0.371 RESID 267 (K): H 7.156 7.156 7.586 -0.430 RESID 268 (G): N 102.890 102.890 106.417 -3.527 RESID 268 (G): H 7.367 7.367 7.760 -0.393 RESID 269 (I): N 125.099 125.099 121.823 3.276 RESID 269 (I): H 8.056 8.056 7.547 0.509 RESID 271 (A): N 125.137 125.137 126.577 -1.440 RESID 271 (A): H 8.715 8.715 8.608 0.107 RESID 272 (D): N 110.817 110.817 115.088 -4.271 RESID 272 (D): H 8.482 8.482 8.319 0.163 RESID 273 (K): N 117.412 117.412 118.452 -1.040 RESID 273 (K): H 7.887 7.887 7.729 0.158 RESID 274 (I): N 116.649 116.649 112.950 3.699 RESID 274 (I): H 7.339 7.339 7.303 0.036 RESID 275 (S): N 118.157 118.157 114.105 4.052 RESID 275 (S): H 7.936 7.936 7.961 -0.025 RESID 276 (A): N 123.086 123.086 128.197 -5.111 RESID 276 (A): H 8.679 8.679 8.569 0.110 RESID 277 (R): N 119.691 119.691 125.284 -5.593 RESID 277 (R): H 9.013 9.013 8.840 0.173 RESID 278 (G): N 112.485 112.485 112.164 0.321 RESID 278 (G): H 9.350 9.350 8.718 0.632 RESID 279 (M): N 123.602 123.602 125.840 -2.238 RESID 279 (M): H 8.917 8.917 7.874 1.043 RESID 280 (G): N 110.641 110.641 106.636 4.005 RESID 280 (G): H 8.711 8.711 8.330 0.381 RESID 281 (E): N 122.478 122.478 121.148 1.330 RESID 281 (E): H 8.661 8.661 8.174 0.487 RESID 282 (S): N 117.410 117.410 116.995 0.415 RESID 282 (S): H 7.902 7.902 8.307 -0.405 RESID 283 (N): N 114.298 114.298 118.554 -4.256 RESID 283 (N): H 8.998 8.998 7.798 1.200 RESID 285 (V): N 124.829 124.829 120.442 4.387 RESID 285 (V): H 8.518 8.518 8.099 0.419 RESID 286 (T): N 113.159 113.159 114.641 -1.482 RESID 286 (T): H 10.189 10.189 7.720 2.469 RESID 287 (G): N 110.132 110.132 107.818 2.314 RESID 287 (G): H 7.312 7.312 9.025 -1.713 RESID 288 (N): N 126.937 126.937 117.669 9.268 RESID 288 (N): H 9.098 9.098 7.506 1.592 RESID 289 (T): N 115.267 115.267 115.343 -0.076 RESID 289 (T): H 8.611 8.611 8.020 0.591 RESID 290 (C): N 117.405 117.405 121.312 -3.907 RESID 290 (C): H 8.551 8.551 8.522 0.029 RESID 291 (D): N 122.053 122.053 122.401 -0.348 RESID 291 (D): H 8.687 8.687 7.688 0.999 RESID 292 (N): N 121.647 121.647 117.434 4.213 RESID 292 (N): H 8.755 8.755 8.332 0.423 RESID 293 (V): N 122.778 122.778 119.706 3.072 RESID 293 (V): H 7.398 7.398 7.382 0.016 RESID 294 (K): N 125.245 125.245 124.745 0.500 RESID 294 (K): H 8.385 8.385 8.498 -0.113 RESID 295 (Q): N 120.298 120.298 119.697 0.601 RESID 295 (Q): H 7.778 7.778 7.962 -0.184 RESID 296 (R): N 126.561 126.561 124.641 1.920 RESID 296 (R): H 8.793 8.793 9.031 -0.238 RESID 297 (A): N 119.550 119.550 122.795 -3.245 RESID 297 (A): H 8.687 8.687 8.520 0.167 RESID 298 (A): N 119.106 119.106 120.768 -1.662 RESID 298 (A): H 7.075 7.075 8.343 -1.268 RESID 299 (L): N 124.787 124.787 120.320 4.467 RESID 299 (L): H 8.705 8.705 7.852 0.853 RESID 300 (I): N 119.258 119.258 118.039 1.219 RESID 300 (I): H 8.318 8.318 8.464 -0.146 RESID 301 (D): N 119.186 119.186 117.872 1.314 RESID 301 (D): H 7.489 7.489 7.757 -0.268 RESID 302 (C): N 122.732 122.732 118.766 3.966 RESID 302 (C): H 8.463 8.463 7.758 0.705 RESID 303 (L): N 114.848 114.848 119.626 -4.778 RESID 303 (L): H 8.087 8.087 8.420 -0.333 RESID 304 (A): N 122.942 122.942 124.058 -1.116 RESID 304 (A): H 7.335 7.335 7.511 -0.176 RESID 306 (D): N 112.399 112.399 116.994 -4.595 RESID 306 (D): H 8.061 8.061 7.653 0.408 RESID 307 (R): N 117.200 117.200 120.958 -3.758 RESID 307 (R): H 7.577 7.577 7.732 -0.155 RESID 308 (R): N 124.332 124.332 120.946 3.386 RESID 308 (R): H 7.753 7.753 8.665 -0.912 RESID 309 (V): N 118.897 118.897 117.772 1.125 RESID 309 (V): H 9.020 9.020 8.570 0.450 RESID 310 (E): N 125.678 125.678 124.623 1.055 RESID 310 (E): H 9.652 9.652 8.793 0.859 RESID 311 (I): N 122.760 122.760 126.652 -3.892 RESID 311 (I): H 9.405 9.405 8.668 0.737 RESID 312 (E): N 127.936 127.936 129.295 -1.359 RESID 312 (E): H 9.367 9.367 9.271 0.096 RESID 313 (V): N 126.568 126.568 123.280 3.288 RESID 313 (V): H 9.181 9.181 8.023 1.158 RESID 314 (K): N 128.273 128.273 125.814 2.459 RESID 314 (K): H 9.095 9.095 8.718 0.377 RESID 315 (G): N 108.188 108.188 113.491 -5.303 RESID 315 (G): H 8.446 8.446 8.254 0.192 RESID 316 (I): N 119.528 119.528 120.332 -0.804 RESID 316 (I): H 7.953 7.953 7.722 0.231 RESID 317 (K): N 127.180 127.180 126.082 1.098 RESID 317 (K): H 8.210 8.210 8.400 -0.190 RESID 318 (D): N 122.691 122.691 119.143 3.548 RESID 318 (D): H 8.422 8.422 8.359 0.063 RESID 319 (V): N 120.583 120.583 121.738 -1.155 RESID 319 (V): H 8.223 8.223 8.227 -0.004 RESID 320 (V): N 124.833 124.833 126.500 -1.667 RESID 320 (V): H 8.361 8.361 8.216 0.145 RESID 321 (T): N 119.444 119.444 118.454 0.990 RESID 321 (T): H 8.351 8.351 8.208 0.143 RESID 322 (Q): N 124.373 124.373 121.318 3.055 RESID 322 (Q): H 8.458 8.458 8.684 -0.226 RESID 324 (Q): N 121.431 121.431 120.136 1.295 RESID 324 (Q): H 8.539 8.539 8.743 -0.204 N HA C CA CB H RESID 190 (Q): -3.275 ----- ----- ----- ----- 0.201 RESID 191 (T): -5.430 ----- ----- ----- ----- -0.049 RESID 192 (K): 4.507 ----- ----- ----- ----- 1.077 RESID 193 (H): 2.480 ----- ----- ----- ----- 0.180 RESID 194 (F): -1.866 ----- ----- ----- ----- 0.112 RESID 195 (T): -2.217 ----- ----- ----- ----- 0.248 RESID 196 (L): -3.273 ----- ----- ----- ----- 0.673 RESID 197 (K): -2.933 ----- ----- ----- ----- 0.214 RESID 198 (S): -0.868 ----- ----- ----- ----- 0.177 RESID 199 (D): -1.764 ----- ----- ----- ----- 0.906 RESID 200 (V): -0.786 ----- ----- ----- ----- -0.445 RESID 201 (L): -2.570 ----- ----- ----- ----- -0.115 RESID 202 (F): -1.463 ----- ----- ----- ----- 0.899 RESID 203 (N): -1.523 ----- ----- ----- ----- -0.334 RESID 204 (F): 1.494 ----- ----- ----- ----- -0.549 RESID 205 (N): -4.916 ----- ----- ----- ----- 0.797 RESID 208 (T): -2.271 ----- ----- ----- ----- -0.659 RESID 209 (L): 0.180 ----- ----- ----- ----- 0.337 RESID 210 (K): 1.246 ----- ----- ----- ----- 0.236 RESID 212 (E): 1.133 ----- ----- ----- ----- 1.240 RESID 213 (G): 2.482 ----- ----- ----- ----- -0.604 RESID 214 (Q): -0.709 ----- ----- ----- ----- -0.385 RESID 215 (A): -3.174 ----- ----- ----- ----- -0.627 RESID 216 (A): 0.047 ----- ----- ----- ----- -0.100 RESID 217 (L): 0.420 ----- ----- ----- ----- -0.046 RESID 218 (D): 3.518 ----- ----- ----- ----- 0.947 RESID 219 (Q): 0.842 ----- ----- ----- ----- -0.018 RESID 220 (L): 0.675 ----- ----- ----- ----- -0.323 RESID 221 (Y): -0.649 ----- ----- ----- ----- 0.671 RESID 222 (S): -1.579 ----- ----- ----- ----- -0.048 RESID 223 (Q): 0.391 ----- ----- ----- ----- 0.228 RESID 224 (L): 1.660 ----- ----- ----- ----- 0.222 RESID 225 (S): -4.480 ----- ----- ----- ----- -1.084 RESID 226 (N): 0.941 ----- ----- ----- ----- 0.273 RESID 227 (L): 4.289 ----- ----- ----- ----- 0.353 RESID 228 (D): 8.486 ----- ----- ----- ----- 0.531 RESID 230 (K): -0.175 ----- ----- ----- ----- 0.214 RESID 231 (D): 1.728 ----- ----- ----- ----- 0.663 RESID 232 (G): -1.045 ----- ----- ----- ----- 0.215 RESID 233 (S): 0.617 ----- ----- ----- ----- 1.193 RESID 234 (V): -6.686 ----- ----- ----- ----- 0.401 RESID 235 (V): 0.870 ----- ----- ----- ----- 0.766 RESID 236 (V): -1.582 ----- ----- ----- ----- -0.418 RESID 237 (L): -0.079 ----- ----- ----- ----- 1.357 RESID 238 (G): -1.571 ----- ----- ----- ----- 0.132 RESID 239 (Y): 0.591 ----- ----- ----- ----- 0.096 RESID 240 (T): -4.711 ----- ----- ----- ----- 0.378 RESID 241 (D): -6.851 ----- ----- ----- ----- -1.367 RESID 244 (G): 4.476 ----- ----- ----- ----- 0.210 RESID 245 (S): -0.472 ----- ----- ----- ----- 0.535 RESID 246 (D): -1.688 ----- ----- ----- ----- -0.011 RESID 247 (A): 0.085 ----- ----- ----- ----- 0.317 RESID 248 (Y): 0.855 ----- ----- ----- ----- -0.333 RESID 249 (N): 1.584 ----- ----- ----- ----- 0.196 RESID 250 (Q): 2.552 ----- ----- ----- ----- 0.465 RESID 251 (G): 0.542 ----- ----- ----- ----- -0.261 RESID 252 (L): 1.134 ----- ----- ----- ----- 0.586 RESID 253 (S): -0.164 ----- ----- ----- ----- 0.226 RESID 254 (E): 3.795 ----- ----- ----- ----- -0.423 RESID 255 (R): -0.356 ----- ----- ----- ----- 0.152 RESID 256 (R): 0.092 ----- ----- ----- ----- 0.421 RESID 257 (A): -0.312 ----- ----- ----- ----- -0.286 RESID 258 (Q): -0.613 ----- ----- ----- ----- 0.241 RESID 259 (S): -0.182 ----- ----- ----- ----- -0.042 RESID 260 (V): -1.141 ----- ----- ----- ----- -0.957 RESID 261 (V): 0.188 ----- ----- ----- ----- 0.203 RESID 262 (D): -0.747 ----- ----- ----- ----- 0.434 RESID 263 (Y): 2.217 ----- ----- ----- ----- 0.371 RESID 264 (L): 2.391 ----- ----- ----- ----- 0.740 RESID 265 (I): 4.966 ----- ----- ----- ----- 1.723 RESID 266 (S): 2.623 ----- ----- ----- ----- 0.072 RESID 267 (K): 0.371 ----- ----- ----- ----- -0.430 RESID 268 (G): -3.527 ----- ----- ----- ----- -0.393 RESID 269 (I): 3.276 ----- ----- ----- ----- 0.509 RESID 271 (A): -1.440 ----- ----- ----- ----- 0.107 RESID 272 (D): -4.271 ----- ----- ----- ----- 0.163 RESID 273 (K): -1.040 ----- ----- ----- ----- 0.158 RESID 274 (I): 3.699 ----- ----- ----- ----- 0.036 RESID 275 (S): 4.052 ----- ----- ----- ----- -0.025 RESID 276 (A): -5.111 ----- ----- ----- ----- 0.110 RESID 277 (R): -5.593 ----- ----- ----- ----- 0.173 RESID 278 (G): 0.321 ----- ----- ----- ----- 0.632 RESID 279 (M): -2.238 ----- ----- ----- ----- 1.043 RESID 280 (G): 4.005 ----- ----- ----- ----- 0.381 RESID 281 (E): 1.330 ----- ----- ----- ----- 0.487 RESID 282 (S): 0.415 ----- ----- ----- ----- -0.405 RESID 283 (N): -4.256 ----- ----- ----- ----- 1.200 RESID 285 (V): 4.387 ----- ----- ----- ----- 0.419 RESID 286 (T): -1.482 ----- ----- ----- ----- 2.469 RESID 287 (G): 2.314 ----- ----- ----- ----- -1.713 RESID 288 (N): 9.268 ----- ----- ----- ----- 1.592 RESID 289 (T): -0.076 ----- ----- ----- ----- 0.591 RESID 290 (C): -3.907 ----- ----- ----- ----- 0.029 RESID 291 (D): -0.348 ----- ----- ----- ----- 0.999 RESID 292 (N): 4.213 ----- ----- ----- ----- 0.423 RESID 293 (V): 3.072 ----- ----- ----- ----- 0.016 RESID 294 (K): 0.500 ----- ----- ----- ----- -0.113 RESID 295 (Q): 0.601 ----- ----- ----- ----- -0.184 RESID 296 (R): 1.920 ----- ----- ----- ----- -0.238 RESID 297 (A): -3.245 ----- ----- ----- ----- 0.167 RESID 298 (A): -1.662 ----- ----- ----- ----- -1.268 RESID 299 (L): 4.467 ----- ----- ----- ----- 0.853 RESID 300 (I): 1.219 ----- ----- ----- ----- -0.146 RESID 301 (D): 1.314 ----- ----- ----- ----- -0.268 RESID 302 (C): 3.966 ----- ----- ----- ----- 0.705 RESID 303 (L): -4.778 ----- ----- ----- ----- -0.333 RESID 304 (A): -1.116 ----- ----- ----- ----- -0.176 RESID 306 (D): -4.595 ----- ----- ----- ----- 0.408 RESID 307 (R): -3.758 ----- ----- ----- ----- -0.155 RESID 308 (R): 3.386 ----- ----- ----- ----- -0.912 RESID 309 (V): 1.125 ----- ----- ----- ----- 0.450 RESID 310 (E): 1.055 ----- ----- ----- ----- 0.859 RESID 311 (I): -3.892 ----- ----- ----- ----- 0.737 RESID 312 (E): -1.359 ----- ----- ----- ----- 0.096 RESID 313 (V): 3.288 ----- ----- ----- ----- 1.158 RESID 314 (K): 2.459 ----- ----- ----- ----- 0.377 RESID 315 (G): -5.303 ----- ----- ----- ----- 0.192 RESID 316 (I): -0.804 ----- ----- ----- ----- 0.231 RESID 317 (K): 1.098 ----- ----- ----- ----- -0.190 RESID 318 (D): 3.548 ----- ----- ----- ----- 0.063 RESID 319 (V): -1.155 ----- ----- ----- ----- -0.004 RESID 320 (V): -1.667 ----- ----- ----- ----- 0.145 RESID 321 (T): 0.990 ----- ----- ----- ----- 0.143 RESID 322 (Q): 3.055 ----- ----- ----- ----- -0.226 RESID 324 (Q): 1.295 ----- ----- ----- ----- -0.204 DATA CS_STAT_INFO N RMS: 2.903 ppm Count: 126 Average Difference: -0.019 +/- 2.915 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.625 ppm Count: 126 Average Difference: -0.191 +/- 0.598 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 121.608 -0.277 RESID 189 (V): H 8.262 8.262 8.402 -0.140 RESID 190 (Q): N 124.616 124.616 125.601 -0.985 RESID 190 (Q): H 8.794 8.794 8.601 0.193 RESID 191 (T): N 116.998 116.998 121.091 -4.093 RESID 191 (T): H 8.325 8.325 8.511 -0.186 RESID 192 (K): N 124.172 124.172 126.822 -2.650 RESID 192 (K): H 9.005 9.005 8.772 0.233 RESID 193 (H): N 120.545 120.545 123.087 -2.542 RESID 193 (H): H 8.314 8.314 8.597 -0.283 RESID 194 (F): N 122.258 122.258 122.123 0.135 RESID 194 (F): H 9.093 9.093 9.373 -0.280 RESID 195 (T): N 118.977 118.977 121.668 -2.691 RESID 195 (T): H 8.943 8.943 8.757 0.186 RESID 196 (L): N 127.633 127.633 129.642 -2.009 RESID 196 (L): H 9.382 9.382 8.932 0.450 RESID 197 (K): N 122.163 122.163 124.119 -1.956 RESID 197 (K): H 8.893 8.893 8.470 0.423 RESID 198 (S): N 123.132 123.132 118.878 4.254 RESID 198 (S): H 8.641 8.641 8.461 0.180 RESID 199 (D): N 118.369 118.369 121.360 -2.991 RESID 199 (D): H 9.135 9.135 8.363 0.772 RESID 200 (V): N 116.774 116.774 118.788 -2.014 RESID 200 (V): H 6.855 6.855 7.414 -0.559 RESID 201 (L): N 115.293 115.293 116.905 -1.612 RESID 201 (L): H 6.924 6.924 7.047 -0.123 RESID 202 (F): N 111.272 111.272 112.701 -1.429 RESID 202 (F): H 7.778 7.778 7.011 0.767 RESID 203 (N): N 119.638 119.638 121.345 -1.707 RESID 203 (N): H 8.508 8.508 8.706 -0.198 RESID 204 (F): N 120.488 120.488 116.850 3.638 RESID 204 (F): H 7.482 7.482 8.359 -0.877 RESID 205 (N): N 114.473 114.473 117.643 -3.170 RESID 205 (N): H 8.622 8.622 7.974 0.648 RESID 208 (T): N 109.984 109.984 111.300 -1.316 RESID 208 (T): H 7.197 7.197 7.727 -0.530 RESID 209 (L): N 124.628 124.628 125.824 -1.196 RESID 209 (L): H 8.874 8.874 8.505 0.369 RESID 210 (K): N 123.663 123.663 125.075 -1.412 RESID 210 (K): H 8.481 8.481 8.027 0.454 RESID 212 (E): N 118.009 118.009 116.895 1.114 RESID 212 (E): H 10.086 10.086 8.882 1.204 RESID 213 (G): N 110.379 110.379 108.111 2.268 RESID 213 (G): H 7.619 7.619 8.321 -0.702 RESID 214 (Q): N 121.362 121.362 121.986 -0.624 RESID 214 (Q): H 7.815 7.815 8.174 -0.359 RESID 215 (A): N 118.897 118.897 122.373 -3.476 RESID 215 (A): H 7.831 7.831 8.403 -0.572 RESID 216 (A): N 120.925 120.925 120.639 0.286 RESID 216 (A): H 7.528 7.528 7.723 -0.195 RESID 217 (L): N 119.535 119.535 118.916 0.619 RESID 217 (L): H 7.930 7.930 7.997 -0.067 RESID 218 (D): N 123.523 123.523 120.762 2.761 RESID 218 (D): H 9.000 9.000 8.321 0.679 RESID 219 (Q): N 119.786 119.786 119.464 0.322 RESID 219 (Q): H 7.715 7.715 7.997 -0.282 RESID 220 (L): N 121.571 121.571 121.387 0.184 RESID 220 (L): H 7.750 7.750 7.998 -0.248 RESID 221 (Y): N 119.360 119.360 119.973 -0.613 RESID 221 (Y): H 8.841 8.841 7.936 0.905 RESID 222 (S): N 113.313 113.313 114.787 -1.474 RESID 222 (S): H 7.811 7.811 7.941 -0.130 RESID 223 (Q): N 118.639 118.639 120.520 -1.881 RESID 223 (Q): H 7.670 7.670 7.578 0.092 RESID 224 (L): N 117.925 117.925 115.063 2.862 RESID 224 (L): H 7.578 7.578 7.276 0.302 RESID 225 (S): N 112.354 112.354 115.236 -2.882 RESID 225 (S): H 7.193 7.193 7.987 -0.794 RESID 226 (N): N 119.790 119.790 119.617 0.173 RESID 226 (N): H 8.240 8.240 7.658 0.582 RESID 227 (L): N 121.369 121.369 117.772 3.597 RESID 227 (L): H 7.523 7.523 7.150 0.373 RESID 228 (D): N 127.654 127.654 119.740 7.914 RESID 228 (D): H 8.908 8.908 8.458 0.450 RESID 230 (K): N 118.263 118.263 118.770 -0.507 RESID 230 (K): H 8.212 8.212 8.370 -0.158 RESID 231 (D): N 117.200 117.200 115.348 1.852 RESID 231 (D): H 8.521 8.521 7.925 0.596 RESID 232 (G): N 109.151 109.151 109.312 -0.161 RESID 232 (G): H 8.007 8.007 7.717 0.290 RESID 233 (S): N 116.106 116.106 115.368 0.738 RESID 233 (S): H 8.668 8.668 7.447 1.221 RESID 234 (V): N 121.897 121.897 128.692 -6.795 RESID 234 (V): H 9.039 9.039 8.444 0.595 RESID 235 (V): N 129.796 129.796 128.314 1.482 RESID 235 (V): H 9.227 9.227 8.342 0.885 RESID 236 (V): N 127.617 127.617 128.987 -1.370 RESID 236 (V): H 8.820 8.820 9.316 -0.496 RESID 237 (L): N 127.719 127.719 128.204 -0.485 RESID 237 (L): H 9.732 9.732 8.454 1.278 RESID 238 (G): N 108.192 108.192 109.621 -1.429 RESID 238 (G): H 8.608 8.608 8.457 0.151 RESID 239 (Y): N 122.266 122.266 123.385 -1.119 RESID 239 (Y): H 8.546 8.546 8.509 0.037 RESID 240 (T): N 112.806 112.806 119.046 -6.240 RESID 240 (T): H 8.735 8.735 8.132 0.603 RESID 241 (D): N 114.484 114.484 118.988 -4.504 RESID 241 (D): H 7.098 7.098 8.243 -1.145 RESID 244 (G): N 114.651 114.651 110.623 4.028 RESID 244 (G): H 8.556 8.556 8.655 -0.099 RESID 245 (S): N 115.483 115.483 120.694 -5.211 RESID 245 (S): H 8.386 8.386 7.806 0.580 RESID 246 (D): N 125.775 125.775 128.072 -2.297 RESID 246 (D): H 8.843 8.843 8.268 0.575 RESID 247 (A): N 122.858 122.858 122.592 0.266 RESID 247 (A): H 8.493 8.493 8.247 0.246 RESID 248 (Y): N 120.739 120.739 120.199 0.540 RESID 248 (Y): H 7.837 7.837 8.129 -0.292 RESID 249 (N): N 119.607 119.607 117.563 2.044 RESID 249 (N): H 8.653 8.653 8.649 0.004 RESID 250 (Q): N 122.604 122.604 119.233 3.371 RESID 250 (Q): H 8.697 8.697 8.635 0.062 RESID 251 (G): N 108.054 108.054 108.050 0.004 RESID 251 (G): H 7.806 7.806 8.519 -0.713 RESID 252 (L): N 122.869 122.869 122.039 0.830 RESID 252 (L): H 8.289 8.289 7.745 0.544 RESID 253 (S): N 114.363 114.363 115.493 -1.130 RESID 253 (S): H 8.476 8.476 8.182 0.294 RESID 254 (E): N 125.148 125.148 122.382 2.766 RESID 254 (E): H 7.619 7.619 8.104 -0.485 RESID 255 (R): N 118.707 118.707 118.060 0.647 RESID 255 (R): H 8.113 8.113 8.064 0.049 RESID 256 (R): N 119.645 119.645 120.311 -0.666 RESID 256 (R): H 8.521 8.521 8.307 0.214 RESID 257 (A): N 121.005 121.005 119.448 1.557 RESID 257 (A): H 7.900 7.900 7.958 -0.058 RESID 258 (Q): N 117.150 117.150 119.361 -2.211 RESID 258 (Q): H 8.503 8.503 8.295 0.208 RESID 259 (S): N 116.383 116.383 116.362 0.021 RESID 259 (S): H 8.365 8.365 8.520 -0.155 RESID 260 (V): N 121.286 121.286 122.166 -0.880 RESID 260 (V): H 7.644 7.644 8.105 -0.461 RESID 261 (V): N 120.921 120.921 121.374 -0.453 RESID 261 (V): H 8.116 8.116 8.179 -0.063 RESID 262 (D): N 119.045 119.045 119.918 -0.873 RESID 262 (D): H 9.281 9.281 8.671 0.610 RESID 263 (Y): N 121.715 121.715 119.958 1.757 RESID 263 (Y): H 7.997 7.997 7.713 0.284 RESID 264 (L): N 120.621 120.621 119.897 0.724 RESID 264 (L): H 8.541 8.541 8.012 0.529 RESID 265 (I): N 122.604 122.604 119.859 2.745 RESID 265 (I): H 9.108 9.108 7.789 1.319 RESID 266 (S): N 118.909 118.909 115.547 3.362 RESID 266 (S): H 7.845 7.845 7.743 0.102 RESID 267 (K): N 119.433 119.433 117.895 1.538 RESID 267 (K): H 7.156 7.156 7.614 -0.458 RESID 268 (G): N 102.890 102.890 106.295 -3.405 RESID 268 (G): H 7.367 7.367 7.918 -0.551 RESID 269 (I): N 125.099 125.099 123.403 1.696 RESID 269 (I): H 8.056 8.056 7.436 0.620 RESID 271 (A): N 125.137 125.137 125.887 -0.750 RESID 271 (A): H 8.715 8.715 8.510 0.205 RESID 272 (D): N 110.817 110.817 115.443 -4.626 RESID 272 (D): H 8.482 8.482 8.177 0.305 RESID 273 (K): N 117.412 117.412 118.634 -1.222 RESID 273 (K): H 7.887 7.887 7.634 0.253 RESID 274 (I): N 116.649 116.649 113.094 3.555 RESID 274 (I): H 7.339 7.339 7.250 0.089 RESID 275 (S): N 118.157 118.157 114.352 3.805 RESID 275 (S): H 7.936 7.936 8.045 -0.109 RESID 276 (A): N 123.086 123.086 128.186 -5.100 RESID 276 (A): H 8.679 8.679 8.613 0.066 RESID 277 (R): N 119.691 119.691 125.153 -5.462 RESID 277 (R): H 9.013 9.013 8.915 0.098 RESID 278 (G): N 112.485 112.485 109.490 2.995 RESID 278 (G): H 9.350 9.350 8.452 0.898 RESID 279 (M): N 123.602 123.602 121.605 1.997 RESID 279 (M): H 8.917 8.917 9.136 -0.219 RESID 280 (G): N 110.641 110.641 110.310 0.331 RESID 280 (G): H 8.711 8.711 8.386 0.325 RESID 281 (E): N 122.478 122.478 120.410 2.068 RESID 281 (E): H 8.661 8.661 8.286 0.375 RESID 282 (S): N 117.410 117.410 117.692 -0.282 RESID 282 (S): H 7.902 7.902 8.296 -0.394 RESID 283 (N): N 114.298 114.298 116.928 -2.630 RESID 283 (N): H 8.998 8.998 8.485 0.513 RESID 285 (V): N 124.829 124.829 120.109 4.720 RESID 285 (V): H 8.518 8.518 8.162 0.356 RESID 286 (T): N 113.159 113.159 114.598 -1.439 RESID 286 (T): H 10.189 10.189 8.188 2.001 RESID 287 (G): N 110.132 110.132 107.539 2.593 RESID 287 (G): H 7.312 7.312 8.665 -1.353 RESID 288 (N): N 126.937 126.937 117.665 9.272 RESID 288 (N): H 9.098 9.098 7.526 1.572 RESID 289 (T): N 115.267 115.267 119.112 -3.845 RESID 289 (T): H 8.611 8.611 8.638 -0.027 RESID 290 (C): N 117.405 117.405 119.490 -2.085 RESID 290 (C): H 8.551 8.551 8.152 0.399 RESID 291 (D): N 122.053 122.053 122.026 0.027 RESID 291 (D): H 8.687 8.687 8.111 0.576 RESID 292 (N): N 121.647 121.647 117.043 4.604 RESID 292 (N): H 8.755 8.755 8.243 0.512 RESID 293 (V): N 122.778 122.778 120.051 2.727 RESID 293 (V): H 7.398 7.398 7.466 -0.068 RESID 294 (K): N 125.245 125.245 125.574 -0.329 RESID 294 (K): H 8.385 8.385 8.524 -0.139 RESID 295 (Q): N 120.298 120.298 119.707 0.591 RESID 295 (Q): H 7.778 7.778 7.817 -0.039 RESID 296 (R): N 126.561 126.561 120.786 5.775 RESID 296 (R): H 8.793 8.793 8.737 0.056 RESID 297 (A): N 119.550 119.550 122.023 -2.473 RESID 297 (A): H 8.687 8.687 8.537 0.150 RESID 298 (A): N 119.106 119.106 120.668 -1.562 RESID 298 (A): H 7.075 7.075 8.458 -1.383 RESID 299 (L): N 124.787 124.787 119.553 5.234 RESID 299 (L): H 8.705 8.705 7.487 1.218 RESID 300 (I): N 119.258 119.258 117.570 1.688 RESID 300 (I): H 8.318 8.318 7.627 0.691 RESID 301 (D): N 119.186 119.186 117.795 1.391 RESID 301 (D): H 7.489 7.489 7.778 -0.289 RESID 302 (C): N 122.732 122.732 118.883 3.849 RESID 302 (C): H 8.463 8.463 7.837 0.626 RESID 303 (L): N 114.848 114.848 119.667 -4.819 RESID 303 (L): H 8.087 8.087 8.255 -0.168 RESID 304 (A): N 122.942 122.942 122.845 0.097 RESID 304 (A): H 7.335 7.335 7.408 -0.073 RESID 306 (D): N 112.399 112.399 114.261 -1.862 RESID 306 (D): H 8.061 8.061 8.047 0.014 RESID 307 (R): N 117.200 117.200 120.714 -3.514 RESID 307 (R): H 7.577 7.577 7.677 -0.100 RESID 308 (R): N 124.332 124.332 122.137 2.195 RESID 308 (R): H 7.753 7.753 8.553 -0.800 RESID 309 (V): N 118.897 118.897 122.609 -3.712 RESID 309 (V): H 9.020 9.020 8.601 0.419 RESID 310 (E): N 125.678 125.678 128.590 -2.912 RESID 310 (E): H 9.652 9.652 8.841 0.811 RESID 311 (I): N 122.760 122.760 126.464 -3.704 RESID 311 (I): H 9.405 9.405 8.961 0.444 RESID 312 (E): N 127.936 127.936 129.533 -1.597 RESID 312 (E): H 9.367 9.367 9.177 0.190 RESID 313 (V): N 126.568 126.568 126.384 0.184 RESID 313 (V): H 9.181 9.181 8.077 1.104 RESID 314 (K): N 128.273 128.273 127.637 0.636 RESID 314 (K): H 9.095 9.095 8.589 0.506 RESID 315 (G): N 108.188 108.188 113.338 -5.150 RESID 315 (G): H 8.446 8.446 8.447 -0.001 RESID 316 (I): N 119.528 119.528 119.642 -0.114 RESID 316 (I): H 7.953 7.953 7.532 0.421 RESID 317 (K): N 127.180 127.180 129.243 -2.063 RESID 317 (K): H 8.210 8.210 8.343 -0.133 RESID 318 (D): N 122.691 122.691 125.313 -2.622 RESID 318 (D): H 8.422 8.422 9.128 -0.706 RESID 319 (V): N 120.583 120.583 119.423 1.160 RESID 319 (V): H 8.223 8.223 8.357 -0.134 RESID 320 (V): N 124.833 124.833 127.651 -2.818 RESID 320 (V): H 8.361 8.361 8.520 -0.159 RESID 321 (T): N 119.444 119.444 121.476 -2.032 RESID 321 (T): H 8.351 8.351 8.058 0.293 RESID 322 (Q): N 124.373 124.373 125.205 -0.832 RESID 322 (Q): H 8.458 8.458 8.469 -0.011 RESID 324 (Q): N 121.431 121.431 119.027 2.404 RESID 324 (Q): H 8.539 8.539 8.270 0.269 N HA C CA CB H RESID 190 (Q): -0.985 ----- ----- ----- ----- 0.193 RESID 191 (T): -4.093 ----- ----- ----- ----- -0.186 RESID 192 (K): -2.650 ----- ----- ----- ----- 0.233 RESID 193 (H): -2.542 ----- ----- ----- ----- -0.283 RESID 194 (F): 0.135 ----- ----- ----- ----- -0.280 RESID 195 (T): -2.691 ----- ----- ----- ----- 0.186 RESID 196 (L): -2.009 ----- ----- ----- ----- 0.450 RESID 197 (K): -1.956 ----- ----- ----- ----- 0.423 RESID 198 (S): 4.254 ----- ----- ----- ----- 0.180 RESID 199 (D): -2.991 ----- ----- ----- ----- 0.772 RESID 200 (V): -2.014 ----- ----- ----- ----- -0.559 RESID 201 (L): -1.612 ----- ----- ----- ----- -0.123 RESID 202 (F): -1.429 ----- ----- ----- ----- 0.767 RESID 203 (N): -1.707 ----- ----- ----- ----- -0.198 RESID 204 (F): 3.638 ----- ----- ----- ----- -0.877 RESID 205 (N): -3.170 ----- ----- ----- ----- 0.648 RESID 208 (T): -1.316 ----- ----- ----- ----- -0.530 RESID 209 (L): -1.196 ----- ----- ----- ----- 0.369 RESID 210 (K): -1.412 ----- ----- ----- ----- 0.454 RESID 212 (E): 1.114 ----- ----- ----- ----- 1.204 RESID 213 (G): 2.268 ----- ----- ----- ----- -0.702 RESID 214 (Q): -0.624 ----- ----- ----- ----- -0.359 RESID 215 (A): -3.476 ----- ----- ----- ----- -0.572 RESID 216 (A): 0.286 ----- ----- ----- ----- -0.195 RESID 217 (L): 0.619 ----- ----- ----- ----- -0.067 RESID 218 (D): 2.761 ----- ----- ----- ----- 0.679 RESID 219 (Q): 0.322 ----- ----- ----- ----- -0.282 RESID 220 (L): 0.184 ----- ----- ----- ----- -0.248 RESID 221 (Y): -0.613 ----- ----- ----- ----- 0.905 RESID 222 (S): -1.474 ----- ----- ----- ----- -0.130 RESID 223 (Q): -1.881 ----- ----- ----- ----- 0.092 RESID 224 (L): 2.862 ----- ----- ----- ----- 0.302 RESID 225 (S): -2.882 ----- ----- ----- ----- -0.794 RESID 226 (N): 0.173 ----- ----- ----- ----- 0.582 RESID 227 (L): 3.597 ----- ----- ----- ----- 0.373 RESID 228 (D): 7.914 ----- ----- ----- ----- 0.450 RESID 230 (K): -0.507 ----- ----- ----- ----- -0.158 RESID 231 (D): 1.852 ----- ----- ----- ----- 0.596 RESID 232 (G): -0.161 ----- ----- ----- ----- 0.290 RESID 233 (S): 0.738 ----- ----- ----- ----- 1.221 RESID 234 (V): -6.795 ----- ----- ----- ----- 0.595 RESID 235 (V): 1.482 ----- ----- ----- ----- 0.885 RESID 236 (V): -1.370 ----- ----- ----- ----- -0.496 RESID 237 (L): -0.485 ----- ----- ----- ----- 1.278 RESID 238 (G): -1.429 ----- ----- ----- ----- 0.151 RESID 239 (Y): -1.119 ----- ----- ----- ----- 0.037 RESID 240 (T): -6.240 ----- ----- ----- ----- 0.603 RESID 241 (D): -4.504 ----- ----- ----- ----- -1.145 RESID 244 (G): 4.028 ----- ----- ----- ----- -0.099 RESID 245 (S): -5.211 ----- ----- ----- ----- 0.580 RESID 246 (D): -2.297 ----- ----- ----- ----- 0.575 RESID 247 (A): 0.266 ----- ----- ----- ----- 0.246 RESID 248 (Y): 0.540 ----- ----- ----- ----- -0.292 RESID 249 (N): 2.044 ----- ----- ----- ----- 0.004 RESID 250 (Q): 3.371 ----- ----- ----- ----- 0.062 RESID 251 (G): 0.004 ----- ----- ----- ----- -0.713 RESID 252 (L): 0.830 ----- ----- ----- ----- 0.544 RESID 253 (S): -1.130 ----- ----- ----- ----- 0.294 RESID 254 (E): 2.766 ----- ----- ----- ----- -0.485 RESID 255 (R): 0.647 ----- ----- ----- ----- 0.049 RESID 256 (R): -0.666 ----- ----- ----- ----- 0.214 RESID 257 (A): 1.557 ----- ----- ----- ----- -0.058 RESID 258 (Q): -2.211 ----- ----- ----- ----- 0.208 RESID 259 (S): 0.021 ----- ----- ----- ----- -0.155 RESID 260 (V): -0.880 ----- ----- ----- ----- -0.461 RESID 261 (V): -0.453 ----- ----- ----- ----- -0.063 RESID 262 (D): -0.873 ----- ----- ----- ----- 0.610 RESID 263 (Y): 1.757 ----- ----- ----- ----- 0.284 RESID 264 (L): 0.724 ----- ----- ----- ----- 0.529 RESID 265 (I): 2.745 ----- ----- ----- ----- 1.319 RESID 266 (S): 3.362 ----- ----- ----- ----- 0.102 RESID 267 (K): 1.538 ----- ----- ----- ----- -0.458 RESID 268 (G): -3.405 ----- ----- ----- ----- -0.551 RESID 269 (I): 1.696 ----- ----- ----- ----- 0.620 RESID 271 (A): -0.750 ----- ----- ----- ----- 0.205 RESID 272 (D): -4.626 ----- ----- ----- ----- 0.305 RESID 273 (K): -1.222 ----- ----- ----- ----- 0.253 RESID 274 (I): 3.555 ----- ----- ----- ----- 0.089 RESID 275 (S): 3.805 ----- ----- ----- ----- -0.109 RESID 276 (A): -5.100 ----- ----- ----- ----- 0.066 RESID 277 (R): -5.462 ----- ----- ----- ----- 0.098 RESID 278 (G): 2.995 ----- ----- ----- ----- 0.898 RESID 279 (M): 1.997 ----- ----- ----- ----- -0.219 RESID 280 (G): 0.331 ----- ----- ----- ----- 0.325 RESID 281 (E): 2.068 ----- ----- ----- ----- 0.375 RESID 282 (S): -0.282 ----- ----- ----- ----- -0.394 RESID 283 (N): -2.630 ----- ----- ----- ----- 0.513 RESID 285 (V): 4.720 ----- ----- ----- ----- 0.356 RESID 286 (T): -1.439 ----- ----- ----- ----- 2.001 RESID 287 (G): 2.593 ----- ----- ----- ----- -1.353 RESID 288 (N): 9.272 ----- ----- ----- ----- 1.572 RESID 289 (T): -3.845 ----- ----- ----- ----- -0.027 RESID 290 (C): -2.085 ----- ----- ----- ----- 0.399 RESID 291 (D): 0.027 ----- ----- ----- ----- 0.576 RESID 292 (N): 4.604 ----- ----- ----- ----- 0.512 RESID 293 (V): 2.727 ----- ----- ----- ----- -0.068 RESID 294 (K): -0.329 ----- ----- ----- ----- -0.139 RESID 295 (Q): 0.591 ----- ----- ----- ----- -0.039 RESID 296 (R): 5.775 ----- ----- ----- ----- 0.056 RESID 297 (A): -2.473 ----- ----- ----- ----- 0.150 RESID 298 (A): -1.562 ----- ----- ----- ----- -1.383 RESID 299 (L): 5.234 ----- ----- ----- ----- 1.218 RESID 300 (I): 1.688 ----- ----- ----- ----- 0.691 RESID 301 (D): 1.391 ----- ----- ----- ----- -0.289 RESID 302 (C): 3.849 ----- ----- ----- ----- 0.626 RESID 303 (L): -4.819 ----- ----- ----- ----- -0.168 RESID 304 (A): 0.097 ----- ----- ----- ----- -0.073 RESID 306 (D): -1.862 ----- ----- ----- ----- 0.014 RESID 307 (R): -3.514 ----- ----- ----- ----- -0.100 RESID 308 (R): 2.195 ----- ----- ----- ----- -0.800 RESID 309 (V): -3.712 ----- ----- ----- ----- 0.419 RESID 310 (E): -2.912 ----- ----- ----- ----- 0.811 RESID 311 (I): -3.704 ----- ----- ----- ----- 0.444 RESID 312 (E): -1.597 ----- ----- ----- ----- 0.190 RESID 313 (V): 0.184 ----- ----- ----- ----- 1.104 RESID 314 (K): 0.636 ----- ----- ----- ----- 0.506 RESID 315 (G): -5.150 ----- ----- ----- ----- -0.001 RESID 316 (I): -0.114 ----- ----- ----- ----- 0.421 RESID 317 (K): -2.063 ----- ----- ----- ----- -0.133 RESID 318 (D): -2.622 ----- ----- ----- ----- -0.706 RESID 319 (V): 1.160 ----- ----- ----- ----- -0.134 RESID 320 (V): -2.818 ----- ----- ----- ----- -0.159 RESID 321 (T): -2.032 ----- ----- ----- ----- 0.293 RESID 322 (Q): -0.832 ----- ----- ----- ----- -0.011 RESID 324 (Q): 2.404 ----- ----- ----- ----- 0.269 DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 126 Average Difference: 0.225 +/- 2.826 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.572 ppm Count: 126 Average Difference: -0.150 +/- 0.554 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 121.146 0.185 RESID 189 (V): H 8.262 8.262 7.626 0.636 RESID 190 (Q): N 124.616 124.616 126.642 -2.026 RESID 190 (Q): H 8.794 8.794 8.726 0.068 RESID 191 (T): N 116.998 116.998 121.120 -4.122 RESID 191 (T): H 8.325 8.325 8.126 0.199 RESID 192 (K): N 124.172 124.172 127.423 -3.251 RESID 192 (K): H 9.005 9.005 8.723 0.282 RESID 193 (H): N 120.545 120.545 119.174 1.371 RESID 193 (H): H 8.314 8.314 8.057 0.257 RESID 194 (F): N 122.258 122.258 124.786 -2.528 RESID 194 (F): H 9.093 9.093 8.881 0.212 RESID 195 (T): N 118.977 118.977 120.820 -1.843 RESID 195 (T): H 8.943 8.943 8.742 0.201 RESID 196 (L): N 127.633 127.633 130.874 -3.241 RESID 196 (L): H 9.382 9.382 8.595 0.787 RESID 197 (K): N 122.163 122.163 126.199 -4.036 RESID 197 (K): H 8.893 8.893 8.783 0.110 RESID 198 (S): N 123.132 123.132 122.569 0.563 RESID 198 (S): H 8.641 8.641 8.708 -0.067 RESID 199 (D): N 118.369 118.369 121.932 -3.563 RESID 199 (D): H 9.135 9.135 8.302 0.833 RESID 200 (V): N 116.774 116.774 117.732 -0.958 RESID 200 (V): H 6.855 6.855 7.469 -0.614 RESID 201 (L): N 115.293 115.293 117.017 -1.724 RESID 201 (L): H 6.924 6.924 7.001 -0.077 RESID 202 (F): N 111.272 111.272 113.450 -2.178 RESID 202 (F): H 7.778 7.778 6.990 0.788 RESID 203 (N): N 119.638 119.638 121.203 -1.565 RESID 203 (N): H 8.508 8.508 8.923 -0.415 RESID 204 (F): N 120.488 120.488 118.313 2.175 RESID 204 (F): H 7.482 7.482 8.417 -0.935 RESID 205 (N): N 114.473 114.473 119.390 -4.917 RESID 205 (N): H 8.622 8.622 7.952 0.670 RESID 208 (T): N 109.984 109.984 112.377 -2.393 RESID 208 (T): H 7.197 7.197 7.657 -0.460 RESID 209 (L): N 124.628 124.628 126.188 -1.560 RESID 209 (L): H 8.874 8.874 8.606 0.268 RESID 210 (K): N 123.663 123.663 123.900 -0.237 RESID 210 (K): H 8.481 8.481 7.787 0.695 RESID 212 (E): N 118.009 118.009 116.162 1.847 RESID 212 (E): H 10.086 10.086 8.917 1.169 RESID 213 (G): N 110.379 110.379 108.423 1.956 RESID 213 (G): H 7.619 7.619 8.296 -0.677 RESID 214 (Q): N 121.362 121.362 121.853 -0.491 RESID 214 (Q): H 7.815 7.815 8.124 -0.309 RESID 215 (A): N 118.897 118.897 122.236 -3.339 RESID 215 (A): H 7.831 7.831 8.290 -0.459 RESID 216 (A): N 120.925 120.925 120.889 0.036 RESID 216 (A): H 7.528 7.528 7.686 -0.158 RESID 217 (L): N 119.535 119.535 118.771 0.764 RESID 217 (L): H 7.930 7.930 8.105 -0.175 RESID 218 (D): N 123.523 123.523 120.098 3.425 RESID 218 (D): H 9.000 9.000 8.132 0.868 RESID 219 (Q): N 119.786 119.786 119.439 0.347 RESID 219 (Q): H 7.715 7.715 7.744 -0.029 RESID 220 (L): N 121.571 121.571 120.761 0.810 RESID 220 (L): H 7.750 7.750 8.065 -0.315 RESID 221 (Y): N 119.360 119.360 119.915 -0.555 RESID 221 (Y): H 8.841 8.841 8.117 0.724 RESID 222 (S): N 113.313 113.313 115.836 -2.523 RESID 222 (S): H 7.811 7.811 7.923 -0.112 RESID 223 (Q): N 118.639 118.639 118.153 0.486 RESID 223 (Q): H 7.670 7.670 7.487 0.183 RESID 224 (L): N 117.925 117.925 115.587 2.338 RESID 224 (L): H 7.578 7.578 7.175 0.403 RESID 225 (S): N 112.354 112.354 115.577 -3.223 RESID 225 (S): H 7.193 7.193 8.165 -0.972 RESID 226 (N): N 119.790 119.790 120.024 -0.234 RESID 226 (N): H 8.240 8.240 7.998 0.242 RESID 227 (L): N 121.369 121.369 117.014 4.355 RESID 227 (L): H 7.523 7.523 7.088 0.435 RESID 228 (D): N 127.654 127.654 119.468 8.186 RESID 228 (D): H 8.908 8.908 8.087 0.821 RESID 230 (K): N 118.263 118.263 117.460 0.803 RESID 230 (K): H 8.212 8.212 8.289 -0.077 RESID 231 (D): N 117.200 117.200 114.633 2.567 RESID 231 (D): H 8.521 8.521 7.604 0.917 RESID 232 (G): N 109.151 109.151 109.964 -0.813 RESID 232 (G): H 8.007 8.007 7.716 0.291 RESID 233 (S): N 116.106 116.106 114.919 1.187 RESID 233 (S): H 8.668 8.668 7.431 1.237 RESID 234 (V): N 121.897 121.897 127.991 -6.094 RESID 234 (V): H 9.039 9.039 8.411 0.628 RESID 235 (V): N 129.796 129.796 129.251 0.545 RESID 235 (V): H 9.227 9.227 8.791 0.436 RESID 236 (V): N 127.617 127.617 128.449 -0.832 RESID 236 (V): H 8.820 8.820 9.398 -0.578 RESID 237 (L): N 127.719 127.719 126.993 0.726 RESID 237 (L): H 9.732 9.732 8.633 1.099 RESID 238 (G): N 108.192 108.192 108.987 -0.795 RESID 238 (G): H 8.608 8.608 8.436 0.172 RESID 239 (Y): N 122.266 122.266 122.062 0.204 RESID 239 (Y): H 8.546 8.546 9.226 -0.680 RESID 240 (T): N 112.806 112.806 116.242 -3.436 RESID 240 (T): H 8.735 8.735 8.348 0.387 RESID 241 (D): N 114.484 114.484 118.095 -3.611 RESID 241 (D): H 7.098 7.098 8.300 -1.202 RESID 244 (G): N 114.651 114.651 109.809 4.842 RESID 244 (G): H 8.556 8.556 8.521 0.035 RESID 245 (S): N 115.483 115.483 116.420 -0.937 RESID 245 (S): H 8.386 8.386 7.790 0.596 RESID 246 (D): N 125.775 125.775 128.267 -2.492 RESID 246 (D): H 8.843 8.843 8.960 -0.117 RESID 247 (A): N 122.858 122.858 122.203 0.655 RESID 247 (A): H 8.493 8.493 8.329 0.164 RESID 248 (Y): N 120.739 120.739 120.329 0.410 RESID 248 (Y): H 7.837 7.837 8.137 -0.300 RESID 249 (N): N 119.607 119.607 118.083 1.524 RESID 249 (N): H 8.653 8.653 8.381 0.272 RESID 250 (Q): N 122.604 122.604 120.673 1.931 RESID 250 (Q): H 8.697 8.697 8.534 0.163 RESID 251 (G): N 108.054 108.054 107.643 0.411 RESID 251 (G): H 7.806 7.806 8.437 -0.631 RESID 252 (L): N 122.869 122.869 121.550 1.319 RESID 252 (L): H 8.289 8.289 7.776 0.513 RESID 253 (S): N 114.363 114.363 116.039 -1.676 RESID 253 (S): H 8.476 8.476 8.351 0.125 RESID 254 (E): N 125.148 125.148 121.942 3.206 RESID 254 (E): H 7.619 7.619 8.191 -0.572 RESID 255 (R): N 118.707 118.707 119.903 -1.196 RESID 255 (R): H 8.113 8.113 7.987 0.126 RESID 256 (R): N 119.645 119.645 118.616 1.029 RESID 256 (R): H 8.521 8.521 8.259 0.262 RESID 257 (A): N 121.005 121.005 121.351 -0.346 RESID 257 (A): H 7.900 7.900 8.340 -0.440 RESID 258 (Q): N 117.150 117.150 118.335 -1.185 RESID 258 (Q): H 8.503 8.503 8.562 -0.059 RESID 259 (S): N 116.383 116.383 116.092 0.291 RESID 259 (S): H 8.365 8.365 8.678 -0.313 RESID 260 (V): N 121.286 121.286 121.816 -0.530 RESID 260 (V): H 7.644 7.644 8.495 -0.851 RESID 261 (V): N 120.921 120.921 120.833 0.088 RESID 261 (V): H 8.116 8.116 7.939 0.177 RESID 262 (D): N 119.045 119.045 119.715 -0.670 RESID 262 (D): H 9.281 9.281 8.795 0.486 RESID 263 (Y): N 121.715 121.715 120.174 1.541 RESID 263 (Y): H 7.997 7.997 7.583 0.414 RESID 264 (L): N 120.621 120.621 118.105 2.516 RESID 264 (L): H 8.541 8.541 7.754 0.787 RESID 265 (I): N 122.604 122.604 116.640 5.964 RESID 265 (I): H 9.108 9.108 7.464 1.644 RESID 266 (S): N 118.909 118.909 116.939 1.970 RESID 266 (S): H 7.845 7.845 7.726 0.118 RESID 267 (K): N 119.433 119.433 120.090 -0.657 RESID 267 (K): H 7.156 7.156 7.605 -0.449 RESID 268 (G): N 102.890 102.890 107.124 -4.234 RESID 268 (G): H 7.367 7.367 8.088 -0.721 RESID 269 (I): N 125.099 125.099 121.587 3.512 RESID 269 (I): H 8.056 8.056 7.980 0.076 RESID 271 (A): N 125.137 125.137 125.134 0.003 RESID 271 (A): H 8.715 8.715 8.535 0.180 RESID 272 (D): N 110.817 110.817 115.363 -4.546 RESID 272 (D): H 8.482 8.482 8.239 0.243 RESID 273 (K): N 117.412 117.412 118.826 -1.414 RESID 273 (K): H 7.887 7.887 7.644 0.243 RESID 274 (I): N 116.649 116.649 113.247 3.402 RESID 274 (I): H 7.339 7.339 7.284 0.055 RESID 275 (S): N 118.157 118.157 114.223 3.934 RESID 275 (S): H 7.936 7.936 8.067 -0.131 RESID 276 (A): N 123.086 123.086 127.746 -4.660 RESID 276 (A): H 8.679 8.679 8.566 0.113 RESID 277 (R): N 119.691 119.691 124.956 -5.265 RESID 277 (R): H 9.013 9.013 8.904 0.109 RESID 278 (G): N 112.485 112.485 110.986 1.499 RESID 278 (G): H 9.350 9.350 8.667 0.683 RESID 279 (M): N 123.602 123.602 124.382 -0.780 RESID 279 (M): H 8.917 8.917 8.148 0.769 RESID 280 (G): N 110.641 110.641 107.662 2.979 RESID 280 (G): H 8.711 8.711 7.608 1.103 RESID 281 (E): N 122.478 122.478 122.132 0.346 RESID 281 (E): H 8.661 8.661 7.996 0.665 RESID 282 (S): N 117.410 117.410 115.884 1.526 RESID 282 (S): H 7.902 7.902 8.236 -0.334 RESID 283 (N): N 114.298 114.298 117.199 -2.901 RESID 283 (N): H 8.998 8.998 7.704 1.294 RESID 285 (V): N 124.829 124.829 120.020 4.809 RESID 285 (V): H 8.518 8.518 8.332 0.186 RESID 286 (T): N 113.159 113.159 114.248 -1.089 RESID 286 (T): H 10.189 10.189 8.222 1.967 RESID 287 (G): N 110.132 110.132 108.002 2.130 RESID 287 (G): H 7.312 7.312 8.498 -1.186 RESID 288 (N): N 126.937 126.937 119.049 7.888 RESID 288 (N): H 9.098 9.098 7.509 1.589 RESID 289 (T): N 115.267 115.267 113.392 1.875 RESID 289 (T): H 8.611 8.611 7.907 0.704 RESID 290 (C): N 117.405 117.405 121.028 -3.623 RESID 290 (C): H 8.551 8.551 8.763 -0.212 RESID 291 (D): N 122.053 122.053 122.427 -0.374 RESID 291 (D): H 8.687 8.687 7.510 1.177 RESID 292 (N): N 121.647 121.647 116.857 4.790 RESID 292 (N): H 8.755 8.755 8.386 0.369 RESID 293 (V): N 122.778 122.778 120.337 2.441 RESID 293 (V): H 7.398 7.398 7.399 -0.001 RESID 294 (K): N 125.245 125.245 124.190 1.055 RESID 294 (K): H 8.385 8.385 8.469 -0.084 RESID 295 (Q): N 120.298 120.298 120.560 -0.262 RESID 295 (Q): H 7.778 7.778 7.752 0.026 RESID 296 (R): N 126.561 126.561 121.528 5.033 RESID 296 (R): H 8.793 8.793 8.684 0.109 RESID 297 (A): N 119.550 119.550 122.365 -2.815 RESID 297 (A): H 8.687 8.687 8.502 0.185 RESID 298 (A): N 119.106 119.106 120.746 -1.640 RESID 298 (A): H 7.075 7.075 8.387 -1.312 RESID 299 (L): N 124.787 124.787 119.312 5.475 RESID 299 (L): H 8.705 8.705 7.815 0.890 RESID 300 (I): N 119.258 119.258 117.278 1.980 RESID 300 (I): H 8.318 8.318 7.883 0.435 RESID 301 (D): N 119.186 119.186 118.446 0.740 RESID 301 (D): H 7.489 7.489 8.020 -0.531 RESID 302 (C): N 122.732 122.732 118.703 4.029 RESID 302 (C): H 8.463 8.463 7.746 0.717 RESID 303 (L): N 114.848 114.848 120.449 -5.601 RESID 303 (L): H 8.087 8.087 8.246 -0.159 RESID 304 (A): N 122.942 122.942 123.746 -0.804 RESID 304 (A): H 7.335 7.335 7.939 -0.604 RESID 306 (D): N 112.399 112.399 116.753 -4.354 RESID 306 (D): H 8.061 8.061 7.640 0.421 RESID 307 (R): N 117.200 117.200 120.831 -3.631 RESID 307 (R): H 7.577 7.577 7.867 -0.290 RESID 308 (R): N 124.332 124.332 120.389 3.943 RESID 308 (R): H 7.753 7.753 8.865 -1.112 RESID 309 (V): N 118.897 118.897 113.649 5.248 RESID 309 (V): H 9.020 9.020 8.745 0.275 RESID 310 (E): N 125.678 125.678 123.555 2.123 RESID 310 (E): H 9.652 9.652 8.975 0.677 RESID 311 (I): N 122.760 122.760 127.055 -4.295 RESID 311 (I): H 9.405 9.405 8.610 0.795 RESID 312 (E): N 127.936 127.936 129.549 -1.613 RESID 312 (E): H 9.367 9.367 9.130 0.237 RESID 313 (V): N 126.568 126.568 126.833 -0.265 RESID 313 (V): H 9.181 9.181 8.100 1.081 RESID 314 (K): N 128.273 128.273 124.534 3.739 RESID 314 (K): H 9.095 9.095 8.573 0.522 RESID 315 (G): N 108.188 108.188 109.342 -1.154 RESID 315 (G): H 8.446 8.446 8.302 0.144 RESID 316 (I): N 119.528 119.528 117.445 2.083 RESID 316 (I): H 7.953 7.953 7.093 0.860 RESID 317 (K): N 127.180 127.180 121.734 5.446 RESID 317 (K): H 8.210 8.210 8.434 -0.224 RESID 318 (D): N 122.691 122.691 118.463 4.228 RESID 318 (D): H 8.422 8.422 8.194 0.228 RESID 319 (V): N 120.583 120.583 120.676 -0.093 RESID 319 (V): H 8.223 8.223 8.336 -0.113 RESID 320 (V): N 124.833 124.833 122.810 2.023 RESID 320 (V): H 8.361 8.361 8.182 0.179 RESID 321 (T): N 119.444 119.444 120.453 -1.009 RESID 321 (T): H 8.351 8.351 8.299 0.052 RESID 322 (Q): N 124.373 124.373 127.017 -2.644 RESID 322 (Q): H 8.458 8.458 8.441 0.017 RESID 324 (Q): N 121.431 121.431 117.878 3.553 RESID 324 (Q): H 8.539 8.539 8.115 0.424 N HA C CA CB H RESID 190 (Q): -2.026 ----- ----- ----- ----- 0.068 RESID 191 (T): -4.122 ----- ----- ----- ----- 0.199 RESID 192 (K): -3.251 ----- ----- ----- ----- 0.282 RESID 193 (H): 1.371 ----- ----- ----- ----- 0.257 RESID 194 (F): -2.528 ----- ----- ----- ----- 0.212 RESID 195 (T): -1.843 ----- ----- ----- ----- 0.201 RESID 196 (L): -3.241 ----- ----- ----- ----- 0.787 RESID 197 (K): -4.036 ----- ----- ----- ----- 0.110 RESID 198 (S): 0.563 ----- ----- ----- ----- -0.067 RESID 199 (D): -3.563 ----- ----- ----- ----- 0.833 RESID 200 (V): -0.958 ----- ----- ----- ----- -0.614 RESID 201 (L): -1.724 ----- ----- ----- ----- -0.077 RESID 202 (F): -2.178 ----- ----- ----- ----- 0.788 RESID 203 (N): -1.565 ----- ----- ----- ----- -0.415 RESID 204 (F): 2.175 ----- ----- ----- ----- -0.935 RESID 205 (N): -4.917 ----- ----- ----- ----- 0.670 RESID 208 (T): -2.393 ----- ----- ----- ----- -0.460 RESID 209 (L): -1.560 ----- ----- ----- ----- 0.268 RESID 210 (K): -0.237 ----- ----- ----- ----- 0.695 RESID 212 (E): 1.847 ----- ----- ----- ----- 1.169 RESID 213 (G): 1.956 ----- ----- ----- ----- -0.677 RESID 214 (Q): -0.491 ----- ----- ----- ----- -0.309 RESID 215 (A): -3.339 ----- ----- ----- ----- -0.459 RESID 216 (A): 0.036 ----- ----- ----- ----- -0.158 RESID 217 (L): 0.764 ----- ----- ----- ----- -0.175 RESID 218 (D): 3.425 ----- ----- ----- ----- 0.868 RESID 219 (Q): 0.347 ----- ----- ----- ----- -0.029 RESID 220 (L): 0.810 ----- ----- ----- ----- -0.315 RESID 221 (Y): -0.555 ----- ----- ----- ----- 0.724 RESID 222 (S): -2.523 ----- ----- ----- ----- -0.112 RESID 223 (Q): 0.486 ----- ----- ----- ----- 0.183 RESID 224 (L): 2.338 ----- ----- ----- ----- 0.403 RESID 225 (S): -3.223 ----- ----- ----- ----- -0.972 RESID 226 (N): -0.234 ----- ----- ----- ----- 0.242 RESID 227 (L): 4.355 ----- ----- ----- ----- 0.435 RESID 228 (D): 8.186 ----- ----- ----- ----- 0.821 RESID 230 (K): 0.803 ----- ----- ----- ----- -0.077 RESID 231 (D): 2.567 ----- ----- ----- ----- 0.917 RESID 232 (G): -0.813 ----- ----- ----- ----- 0.291 RESID 233 (S): 1.187 ----- ----- ----- ----- 1.237 RESID 234 (V): -6.094 ----- ----- ----- ----- 0.628 RESID 235 (V): 0.545 ----- ----- ----- ----- 0.436 RESID 236 (V): -0.832 ----- ----- ----- ----- -0.578 RESID 237 (L): 0.726 ----- ----- ----- ----- 1.099 RESID 238 (G): -0.795 ----- ----- ----- ----- 0.172 RESID 239 (Y): 0.204 ----- ----- ----- ----- -0.680 RESID 240 (T): -3.436 ----- ----- ----- ----- 0.387 RESID 241 (D): -3.611 ----- ----- ----- ----- -1.202 RESID 244 (G): 4.842 ----- ----- ----- ----- 0.035 RESID 245 (S): -0.937 ----- ----- ----- ----- 0.596 RESID 246 (D): -2.492 ----- ----- ----- ----- -0.117 RESID 247 (A): 0.655 ----- ----- ----- ----- 0.164 RESID 248 (Y): 0.410 ----- ----- ----- ----- -0.300 RESID 249 (N): 1.524 ----- ----- ----- ----- 0.272 RESID 250 (Q): 1.931 ----- ----- ----- ----- 0.163 RESID 251 (G): 0.411 ----- ----- ----- ----- -0.631 RESID 252 (L): 1.319 ----- ----- ----- ----- 0.513 RESID 253 (S): -1.676 ----- ----- ----- ----- 0.125 RESID 254 (E): 3.206 ----- ----- ----- ----- -0.572 RESID 255 (R): -1.196 ----- ----- ----- ----- 0.126 RESID 256 (R): 1.029 ----- ----- ----- ----- 0.262 RESID 257 (A): -0.346 ----- ----- ----- ----- -0.440 RESID 258 (Q): -1.185 ----- ----- ----- ----- -0.059 RESID 259 (S): 0.291 ----- ----- ----- ----- -0.313 RESID 260 (V): -0.530 ----- ----- ----- ----- -0.851 RESID 261 (V): 0.088 ----- ----- ----- ----- 0.177 RESID 262 (D): -0.670 ----- ----- ----- ----- 0.486 RESID 263 (Y): 1.541 ----- ----- ----- ----- 0.414 RESID 264 (L): 2.516 ----- ----- ----- ----- 0.787 RESID 265 (I): 5.964 ----- ----- ----- ----- 1.644 RESID 266 (S): 1.970 ----- ----- ----- ----- 0.118 RESID 267 (K): -0.657 ----- ----- ----- ----- -0.449 RESID 268 (G): -4.234 ----- ----- ----- ----- -0.721 RESID 269 (I): 3.512 ----- ----- ----- ----- 0.076 RESID 271 (A): 0.003 ----- ----- ----- ----- 0.180 RESID 272 (D): -4.546 ----- ----- ----- ----- 0.243 RESID 273 (K): -1.414 ----- ----- ----- ----- 0.243 RESID 274 (I): 3.402 ----- ----- ----- ----- 0.055 RESID 275 (S): 3.934 ----- ----- ----- ----- -0.131 RESID 276 (A): -4.660 ----- ----- ----- ----- 0.113 RESID 277 (R): -5.265 ----- ----- ----- ----- 0.109 RESID 278 (G): 1.499 ----- ----- ----- ----- 0.683 RESID 279 (M): -0.780 ----- ----- ----- ----- 0.769 RESID 280 (G): 2.979 ----- ----- ----- ----- 1.103 RESID 281 (E): 0.346 ----- ----- ----- ----- 0.665 RESID 282 (S): 1.526 ----- ----- ----- ----- -0.334 RESID 283 (N): -2.901 ----- ----- ----- ----- 1.294 RESID 285 (V): 4.809 ----- ----- ----- ----- 0.186 RESID 286 (T): -1.089 ----- ----- ----- ----- 1.967 RESID 287 (G): 2.130 ----- ----- ----- ----- -1.186 RESID 288 (N): 7.888 ----- ----- ----- ----- 1.589 RESID 289 (T): 1.875 ----- ----- ----- ----- 0.704 RESID 290 (C): -3.623 ----- ----- ----- ----- -0.212 RESID 291 (D): -0.374 ----- ----- ----- ----- 1.177 RESID 292 (N): 4.790 ----- ----- ----- ----- 0.369 RESID 293 (V): 2.441 ----- ----- ----- ----- -0.001 RESID 294 (K): 1.055 ----- ----- ----- ----- -0.084 RESID 295 (Q): -0.262 ----- ----- ----- ----- 0.026 RESID 296 (R): 5.033 ----- ----- ----- ----- 0.109 RESID 297 (A): -2.815 ----- ----- ----- ----- 0.185 RESID 298 (A): -1.640 ----- ----- ----- ----- -1.312 RESID 299 (L): 5.475 ----- ----- ----- ----- 0.890 RESID 300 (I): 1.980 ----- ----- ----- ----- 0.435 RESID 301 (D): 0.740 ----- ----- ----- ----- -0.531 RESID 302 (C): 4.029 ----- ----- ----- ----- 0.717 RESID 303 (L): -5.601 ----- ----- ----- ----- -0.159 RESID 304 (A): -0.804 ----- ----- ----- ----- -0.604 RESID 306 (D): -4.354 ----- ----- ----- ----- 0.421 RESID 307 (R): -3.631 ----- ----- ----- ----- -0.290 RESID 308 (R): 3.943 ----- ----- ----- ----- -1.112 RESID 309 (V): 5.248 ----- ----- ----- ----- 0.275 RESID 310 (E): 2.123 ----- ----- ----- ----- 0.677 RESID 311 (I): -4.295 ----- ----- ----- ----- 0.795 RESID 312 (E): -1.613 ----- ----- ----- ----- 0.237 RESID 313 (V): -0.265 ----- ----- ----- ----- 1.081 RESID 314 (K): 3.739 ----- ----- ----- ----- 0.522 RESID 315 (G): -1.154 ----- ----- ----- ----- 0.144 RESID 316 (I): 2.083 ----- ----- ----- ----- 0.860 RESID 317 (K): 5.446 ----- ----- ----- ----- -0.224 RESID 318 (D): 4.228 ----- ----- ----- ----- 0.228 RESID 319 (V): -0.093 ----- ----- ----- ----- -0.113 RESID 320 (V): 2.023 ----- ----- ----- ----- 0.179 RESID 321 (T): -1.009 ----- ----- ----- ----- 0.052 RESID 322 (Q): -2.644 ----- ----- ----- ----- 0.017 RESID 324 (Q): 3.553 ----- ----- ----- ----- 0.424 DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 126 Average Difference: -0.155 +/- 2.897 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.621 ppm Count: 126 Average Difference: -0.180 +/- 0.597 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 121.459 -0.128 RESID 189 (V): H 8.262 8.262 8.240 0.022 RESID 190 (Q): N 124.616 124.616 127.634 -3.018 RESID 190 (Q): H 8.794 8.794 8.657 0.137 RESID 191 (T): N 116.998 116.998 124.038 -7.040 RESID 191 (T): H 8.325 8.325 8.123 0.202 RESID 192 (K): N 124.172 124.172 122.523 1.649 RESID 192 (K): H 9.005 9.005 8.166 0.839 RESID 193 (H): N 120.545 120.545 119.084 1.461 RESID 193 (H): H 8.314 8.314 8.036 0.278 RESID 194 (F): N 122.258 122.258 123.801 -1.543 RESID 194 (F): H 9.093 9.093 8.855 0.238 RESID 195 (T): N 118.977 118.977 121.253 -2.276 RESID 195 (T): H 8.943 8.943 8.713 0.230 RESID 196 (L): N 127.633 127.633 130.372 -2.739 RESID 196 (L): H 9.382 9.382 8.663 0.719 RESID 197 (K): N 122.163 122.163 126.865 -4.702 RESID 197 (K): H 8.893 8.893 8.801 0.092 RESID 198 (S): N 123.132 123.132 122.656 0.476 RESID 198 (S): H 8.641 8.641 8.504 0.137 RESID 199 (D): N 118.369 118.369 119.134 -0.765 RESID 199 (D): H 9.135 9.135 7.924 1.211 RESID 200 (V): N 116.774 116.774 118.939 -2.165 RESID 200 (V): H 6.855 6.855 7.098 -0.243 RESID 201 (L): N 115.293 115.293 118.193 -2.900 RESID 201 (L): H 6.924 6.924 7.006 -0.082 RESID 202 (F): N 111.272 111.272 113.579 -2.307 RESID 202 (F): H 7.778 7.778 6.801 0.977 RESID 203 (N): N 119.638 119.638 122.079 -2.441 RESID 203 (N): H 8.508 8.508 8.789 -0.281 RESID 204 (F): N 120.488 120.488 121.797 -1.309 RESID 204 (F): H 7.482 7.482 8.488 -1.006 RESID 205 (N): N 114.473 114.473 118.359 -3.886 RESID 205 (N): H 8.622 8.622 8.229 0.393 RESID 208 (T): N 109.984 109.984 112.424 -2.440 RESID 208 (T): H 7.197 7.197 7.933 -0.736 RESID 209 (L): N 124.628 124.628 123.631 0.997 RESID 209 (L): H 8.874 8.874 8.501 0.373 RESID 210 (K): N 123.663 123.663 122.020 1.643 RESID 210 (K): H 8.481 8.481 8.224 0.257 RESID 212 (E): N 118.009 118.009 116.231 1.778 RESID 212 (E): H 10.086 10.086 8.904 1.182 RESID 213 (G): N 110.379 110.379 108.888 1.491 RESID 213 (G): H 7.619 7.619 8.375 -0.756 RESID 214 (Q): N 121.362 121.362 122.155 -0.793 RESID 214 (Q): H 7.815 7.815 8.108 -0.293 RESID 215 (A): N 118.897 118.897 121.978 -3.081 RESID 215 (A): H 7.831 7.831 8.342 -0.511 RESID 216 (A): N 120.925 120.925 121.013 -0.088 RESID 216 (A): H 7.528 7.528 7.600 -0.072 RESID 217 (L): N 119.535 119.535 119.080 0.455 RESID 217 (L): H 7.930 7.930 8.068 -0.138 RESID 218 (D): N 123.523 123.523 120.113 3.410 RESID 218 (D): H 9.000 9.000 8.133 0.867 RESID 219 (Q): N 119.786 119.786 119.059 0.727 RESID 219 (Q): H 7.715 7.715 7.763 -0.048 RESID 220 (L): N 121.571 121.571 120.968 0.603 RESID 220 (L): H 7.750 7.750 8.021 -0.271 RESID 221 (Y): N 119.360 119.360 119.935 -0.575 RESID 221 (Y): H 8.841 8.841 8.224 0.617 RESID 222 (S): N 113.313 113.313 114.626 -1.313 RESID 222 (S): H 7.811 7.811 8.007 -0.196 RESID 223 (Q): N 118.639 118.639 119.216 -0.577 RESID 223 (Q): H 7.670 7.670 7.510 0.160 RESID 224 (L): N 117.925 117.925 115.377 2.548 RESID 224 (L): H 7.578 7.578 7.296 0.282 RESID 225 (S): N 112.354 112.354 115.988 -3.634 RESID 225 (S): H 7.193 7.193 8.183 -0.990 RESID 226 (N): N 119.790 119.790 118.132 1.658 RESID 226 (N): H 8.240 8.240 7.474 0.766 RESID 227 (L): N 121.369 121.369 118.196 3.173 RESID 227 (L): H 7.523 7.523 7.285 0.238 RESID 228 (D): N 127.654 127.654 123.087 4.567 RESID 228 (D): H 8.908 8.908 8.011 0.897 RESID 230 (K): N 118.263 118.263 117.598 0.665 RESID 230 (K): H 8.212 8.212 8.257 -0.045 RESID 231 (D): N 117.200 117.200 114.988 2.212 RESID 231 (D): H 8.521 8.521 7.778 0.743 RESID 232 (G): N 109.151 109.151 108.525 0.626 RESID 232 (G): H 8.007 8.007 7.465 0.542 RESID 233 (S): N 116.106 116.106 114.771 1.335 RESID 233 (S): H 8.668 8.668 7.877 0.791 RESID 234 (V): N 121.897 121.897 128.749 -6.852 RESID 234 (V): H 9.039 9.039 8.316 0.723 RESID 235 (V): N 129.796 129.796 127.563 2.233 RESID 235 (V): H 9.227 9.227 8.439 0.788 RESID 236 (V): N 127.617 127.617 128.161 -0.544 RESID 236 (V): H 8.820 8.820 9.299 -0.479 RESID 237 (L): N 127.719 127.719 126.189 1.530 RESID 237 (L): H 9.732 9.732 8.239 1.493 RESID 238 (G): N 108.192 108.192 108.686 -0.494 RESID 238 (G): H 8.608 8.608 8.506 0.102 RESID 239 (Y): N 122.266 122.266 122.486 -0.220 RESID 239 (Y): H 8.546 8.546 9.104 -0.558 RESID 240 (T): N 112.806 112.806 115.531 -2.725 RESID 240 (T): H 8.735 8.735 8.393 0.342 RESID 241 (D): N 114.484 114.484 118.891 -4.407 RESID 241 (D): H 7.098 7.098 8.322 -1.224 RESID 244 (G): N 114.651 114.651 109.348 5.303 RESID 244 (G): H 8.556 8.556 8.416 0.140 RESID 245 (S): N 115.483 115.483 114.816 0.667 RESID 245 (S): H 8.386 8.386 7.775 0.611 RESID 246 (D): N 125.775 125.775 128.458 -2.683 RESID 246 (D): H 8.843 8.843 8.891 -0.048 RESID 247 (A): N 122.858 122.858 122.843 0.015 RESID 247 (A): H 8.493 8.493 8.164 0.329 RESID 248 (Y): N 120.739 120.739 119.923 0.816 RESID 248 (Y): H 7.837 7.837 8.285 -0.448 RESID 249 (N): N 119.607 119.607 117.521 2.086 RESID 249 (N): H 8.653 8.653 8.588 0.064 RESID 250 (Q): N 122.604 122.604 120.002 2.602 RESID 250 (Q): H 8.697 8.697 8.567 0.130 RESID 251 (G): N 108.054 108.054 108.346 -0.292 RESID 251 (G): H 7.806 7.806 8.431 -0.625 RESID 252 (L): N 122.869 122.869 121.056 1.813 RESID 252 (L): H 8.289 8.289 7.850 0.439 RESID 253 (S): N 114.363 114.363 116.620 -2.257 RESID 253 (S): H 8.476 8.476 7.987 0.489 RESID 254 (E): N 125.148 125.148 121.683 3.465 RESID 254 (E): H 7.619 7.619 8.218 -0.599 RESID 255 (R): N 118.707 118.707 119.564 -0.857 RESID 255 (R): H 8.113 8.113 7.868 0.245 RESID 256 (R): N 119.645 119.645 119.488 0.157 RESID 256 (R): H 8.521 8.521 8.101 0.420 RESID 257 (A): N 121.005 121.005 120.755 0.250 RESID 257 (A): H 7.900 7.900 8.261 -0.361 RESID 258 (Q): N 117.150 117.150 118.414 -1.264 RESID 258 (Q): H 8.503 8.503 8.308 0.195 RESID 259 (S): N 116.383 116.383 116.906 -0.523 RESID 259 (S): H 8.365 8.365 8.342 0.023 RESID 260 (V): N 121.286 121.286 121.758 -0.472 RESID 260 (V): H 7.644 7.644 8.600 -0.956 RESID 261 (V): N 120.921 120.921 120.979 -0.058 RESID 261 (V): H 8.116 8.116 7.976 0.140 RESID 262 (D): N 119.045 119.045 119.795 -0.750 RESID 262 (D): H 9.281 9.281 8.671 0.610 RESID 263 (Y): N 121.715 121.715 119.722 1.993 RESID 263 (Y): H 7.997 7.997 7.573 0.424 RESID 264 (L): N 120.621 120.621 118.558 2.063 RESID 264 (L): H 8.541 8.541 7.842 0.699 RESID 265 (I): N 122.604 122.604 119.501 3.103 RESID 265 (I): H 9.108 9.108 7.557 1.551 RESID 266 (S): N 118.909 118.909 115.644 3.265 RESID 266 (S): H 7.845 7.845 7.781 0.064 RESID 267 (K): N 119.433 119.433 116.961 2.472 RESID 267 (K): H 7.156 7.156 7.600 -0.444 RESID 268 (G): N 102.890 102.890 105.856 -2.966 RESID 268 (G): H 7.367 7.367 8.004 -0.637 RESID 269 (I): N 125.099 125.099 123.760 1.339 RESID 269 (I): H 8.056 8.056 7.456 0.600 RESID 271 (A): N 125.137 125.137 125.710 -0.573 RESID 271 (A): H 8.715 8.715 8.600 0.115 RESID 272 (D): N 110.817 110.817 115.239 -4.422 RESID 272 (D): H 8.482 8.482 8.360 0.122 RESID 273 (K): N 117.412 117.412 118.842 -1.430 RESID 273 (K): H 7.887 7.887 7.665 0.222 RESID 274 (I): N 116.649 116.649 113.057 3.592 RESID 274 (I): H 7.339 7.339 7.311 0.028 RESID 275 (S): N 118.157 118.157 114.721 3.436 RESID 275 (S): H 7.936 7.936 8.350 -0.414 RESID 276 (A): N 123.086 123.086 129.084 -5.998 RESID 276 (A): H 8.679 8.679 8.649 0.030 RESID 277 (R): N 119.691 119.691 121.752 -2.061 RESID 277 (R): H 9.013 9.013 8.508 0.505 RESID 278 (G): N 112.485 112.485 110.232 2.253 RESID 278 (G): H 9.350 9.350 8.665 0.685 RESID 279 (M): N 123.602 123.602 124.115 -0.513 RESID 279 (M): H 8.917 8.917 8.375 0.542 RESID 280 (G): N 110.641 110.641 107.740 2.901 RESID 280 (G): H 8.711 8.711 7.684 1.027 RESID 281 (E): N 122.478 122.478 121.004 1.474 RESID 281 (E): H 8.661 8.661 8.104 0.557 RESID 282 (S): N 117.410 117.410 116.107 1.303 RESID 282 (S): H 7.902 7.902 7.962 -0.060 RESID 283 (N): N 114.298 114.298 118.328 -4.030 RESID 283 (N): H 8.998 8.998 7.885 1.113 RESID 285 (V): N 124.829 124.829 118.446 6.383 RESID 285 (V): H 8.518 8.518 8.002 0.516 RESID 286 (T): N 113.159 113.159 115.149 -1.990 RESID 286 (T): H 10.189 10.189 8.132 2.057 RESID 287 (G): N 110.132 110.132 108.139 1.993 RESID 287 (G): H 7.312 7.312 8.798 -1.486 RESID 288 (N): N 126.937 126.937 117.850 9.087 RESID 288 (N): H 9.098 9.098 7.630 1.468 RESID 289 (T): N 115.267 115.267 119.781 -4.514 RESID 289 (T): H 8.611 8.611 8.384 0.227 RESID 290 (C): N 117.405 117.405 118.893 -1.488 RESID 290 (C): H 8.551 8.551 8.323 0.228 RESID 291 (D): N 122.053 122.053 123.033 -0.980 RESID 291 (D): H 8.687 8.687 7.718 0.969 RESID 292 (N): N 121.647 121.647 117.062 4.585 RESID 292 (N): H 8.755 8.755 8.184 0.571 RESID 293 (V): N 122.778 122.778 119.713 3.065 RESID 293 (V): H 7.398 7.398 7.470 -0.072 RESID 294 (K): N 125.245 125.245 124.747 0.498 RESID 294 (K): H 8.385 8.385 8.558 -0.173 RESID 295 (Q): N 120.298 120.298 119.111 1.187 RESID 295 (Q): H 7.778 7.778 7.763 0.015 RESID 296 (R): N 126.561 126.561 120.819 5.742 RESID 296 (R): H 8.793 8.793 8.705 0.088 RESID 297 (A): N 119.550 119.550 122.099 -2.549 RESID 297 (A): H 8.687 8.687 8.504 0.183 RESID 298 (A): N 119.106 119.106 120.428 -1.322 RESID 298 (A): H 7.075 7.075 8.418 -1.343 RESID 299 (L): N 124.787 124.787 119.354 5.433 RESID 299 (L): H 8.705 8.705 7.532 1.173 RESID 300 (I): N 119.258 119.258 117.762 1.496 RESID 300 (I): H 8.318 8.318 7.608 0.710 RESID 301 (D): N 119.186 119.186 117.765 1.421 RESID 301 (D): H 7.489 7.489 7.781 -0.292 RESID 302 (C): N 122.732 122.732 118.767 3.965 RESID 302 (C): H 8.463 8.463 7.746 0.717 RESID 303 (L): N 114.848 114.848 119.964 -5.116 RESID 303 (L): H 8.087 8.087 8.342 -0.255 RESID 304 (A): N 122.942 122.942 124.014 -1.072 RESID 304 (A): H 7.335 7.335 7.887 -0.552 RESID 306 (D): N 112.399 112.399 116.959 -4.560 RESID 306 (D): H 8.061 8.061 7.675 0.386 RESID 307 (R): N 117.200 117.200 121.104 -3.904 RESID 307 (R): H 7.577 7.577 7.954 -0.377 RESID 308 (R): N 124.332 124.332 121.011 3.321 RESID 308 (R): H 7.753 7.753 9.023 -1.270 RESID 309 (V): N 118.897 118.897 117.036 1.861 RESID 309 (V): H 9.020 9.020 8.824 0.196 RESID 310 (E): N 125.678 125.678 125.149 0.529 RESID 310 (E): H 9.652 9.652 8.198 1.454 RESID 311 (I): N 122.760 122.760 126.826 -4.066 RESID 311 (I): H 9.405 9.405 8.637 0.768 RESID 312 (E): N 127.936 127.936 129.325 -1.389 RESID 312 (E): H 9.367 9.367 9.149 0.218 RESID 313 (V): N 126.568 126.568 127.278 -0.710 RESID 313 (V): H 9.181 9.181 8.166 1.015 RESID 314 (K): N 128.273 128.273 128.622 -0.349 RESID 314 (K): H 9.095 9.095 7.910 1.185 RESID 315 (G): N 108.188 108.188 108.325 -0.137 RESID 315 (G): H 8.446 8.446 8.540 -0.094 RESID 316 (I): N 119.528 119.528 119.287 0.241 RESID 316 (I): H 7.953 7.953 7.179 0.774 RESID 317 (K): N 127.180 127.180 124.282 2.898 RESID 317 (K): H 8.210 8.210 8.589 -0.380 RESID 318 (D): N 122.691 122.691 122.421 0.270 RESID 318 (D): H 8.422 8.422 8.217 0.205 RESID 319 (V): N 120.583 120.583 120.464 0.119 RESID 319 (V): H 8.223 8.223 8.066 0.157 RESID 320 (V): N 124.833 124.833 124.345 0.488 RESID 320 (V): H 8.361 8.361 8.122 0.239 RESID 321 (T): N 119.444 119.444 113.169 6.275 RESID 321 (T): H 8.351 8.351 8.087 0.264 RESID 322 (Q): N 124.373 124.373 124.246 0.127 RESID 322 (Q): H 8.458 8.458 8.207 0.251 RESID 324 (Q): N 121.431 121.431 121.757 -0.326 RESID 324 (Q): H 8.539 8.539 8.499 0.040 N HA C CA CB H RESID 190 (Q): -3.018 ----- ----- ----- ----- 0.137 RESID 191 (T): -7.040 ----- ----- ----- ----- 0.202 RESID 192 (K): 1.649 ----- ----- ----- ----- 0.839 RESID 193 (H): 1.461 ----- ----- ----- ----- 0.278 RESID 194 (F): -1.543 ----- ----- ----- ----- 0.238 RESID 195 (T): -2.276 ----- ----- ----- ----- 0.230 RESID 196 (L): -2.739 ----- ----- ----- ----- 0.719 RESID 197 (K): -4.702 ----- ----- ----- ----- 0.092 RESID 198 (S): 0.476 ----- ----- ----- ----- 0.137 RESID 199 (D): -0.765 ----- ----- ----- ----- 1.211 RESID 200 (V): -2.165 ----- ----- ----- ----- -0.243 RESID 201 (L): -2.900 ----- ----- ----- ----- -0.082 RESID 202 (F): -2.307 ----- ----- ----- ----- 0.977 RESID 203 (N): -2.441 ----- ----- ----- ----- -0.281 RESID 204 (F): -1.309 ----- ----- ----- ----- -1.006 RESID 205 (N): -3.886 ----- ----- ----- ----- 0.393 RESID 208 (T): -2.440 ----- ----- ----- ----- -0.736 RESID 209 (L): 0.997 ----- ----- ----- ----- 0.373 RESID 210 (K): 1.643 ----- ----- ----- ----- 0.257 RESID 212 (E): 1.778 ----- ----- ----- ----- 1.182 RESID 213 (G): 1.491 ----- ----- ----- ----- -0.756 RESID 214 (Q): -0.793 ----- ----- ----- ----- -0.293 RESID 215 (A): -3.081 ----- ----- ----- ----- -0.511 RESID 216 (A): -0.088 ----- ----- ----- ----- -0.072 RESID 217 (L): 0.455 ----- ----- ----- ----- -0.138 RESID 218 (D): 3.410 ----- ----- ----- ----- 0.867 RESID 219 (Q): 0.727 ----- ----- ----- ----- -0.048 RESID 220 (L): 0.603 ----- ----- ----- ----- -0.271 RESID 221 (Y): -0.575 ----- ----- ----- ----- 0.617 RESID 222 (S): -1.313 ----- ----- ----- ----- -0.196 RESID 223 (Q): -0.577 ----- ----- ----- ----- 0.160 RESID 224 (L): 2.548 ----- ----- ----- ----- 0.282 RESID 225 (S): -3.634 ----- ----- ----- ----- -0.990 RESID 226 (N): 1.658 ----- ----- ----- ----- 0.766 RESID 227 (L): 3.173 ----- ----- ----- ----- 0.238 RESID 228 (D): 4.567 ----- ----- ----- ----- 0.897 RESID 230 (K): 0.665 ----- ----- ----- ----- -0.045 RESID 231 (D): 2.212 ----- ----- ----- ----- 0.743 RESID 232 (G): 0.626 ----- ----- ----- ----- 0.542 RESID 233 (S): 1.335 ----- ----- ----- ----- 0.791 RESID 234 (V): -6.852 ----- ----- ----- ----- 0.723 RESID 235 (V): 2.233 ----- ----- ----- ----- 0.788 RESID 236 (V): -0.544 ----- ----- ----- ----- -0.479 RESID 237 (L): 1.530 ----- ----- ----- ----- 1.493 RESID 238 (G): -0.494 ----- ----- ----- ----- 0.102 RESID 239 (Y): -0.220 ----- ----- ----- ----- -0.558 RESID 240 (T): -2.725 ----- ----- ----- ----- 0.342 RESID 241 (D): -4.407 ----- ----- ----- ----- -1.224 RESID 244 (G): 5.303 ----- ----- ----- ----- 0.140 RESID 245 (S): 0.667 ----- ----- ----- ----- 0.611 RESID 246 (D): -2.683 ----- ----- ----- ----- -0.048 RESID 247 (A): 0.015 ----- ----- ----- ----- 0.329 RESID 248 (Y): 0.816 ----- ----- ----- ----- -0.448 RESID 249 (N): 2.086 ----- ----- ----- ----- 0.064 RESID 250 (Q): 2.602 ----- ----- ----- ----- 0.130 RESID 251 (G): -0.292 ----- ----- ----- ----- -0.625 RESID 252 (L): 1.813 ----- ----- ----- ----- 0.439 RESID 253 (S): -2.257 ----- ----- ----- ----- 0.489 RESID 254 (E): 3.465 ----- ----- ----- ----- -0.599 RESID 255 (R): -0.857 ----- ----- ----- ----- 0.245 RESID 256 (R): 0.157 ----- ----- ----- ----- 0.420 RESID 257 (A): 0.250 ----- ----- ----- ----- -0.361 RESID 258 (Q): -1.264 ----- ----- ----- ----- 0.195 RESID 259 (S): -0.523 ----- ----- ----- ----- 0.023 RESID 260 (V): -0.472 ----- ----- ----- ----- -0.956 RESID 261 (V): -0.058 ----- ----- ----- ----- 0.140 RESID 262 (D): -0.750 ----- ----- ----- ----- 0.610 RESID 263 (Y): 1.993 ----- ----- ----- ----- 0.424 RESID 264 (L): 2.063 ----- ----- ----- ----- 0.699 RESID 265 (I): 3.103 ----- ----- ----- ----- 1.551 RESID 266 (S): 3.265 ----- ----- ----- ----- 0.064 RESID 267 (K): 2.472 ----- ----- ----- ----- -0.444 RESID 268 (G): -2.966 ----- ----- ----- ----- -0.637 RESID 269 (I): 1.339 ----- ----- ----- ----- 0.600 RESID 271 (A): -0.573 ----- ----- ----- ----- 0.115 RESID 272 (D): -4.422 ----- ----- ----- ----- 0.122 RESID 273 (K): -1.430 ----- ----- ----- ----- 0.222 RESID 274 (I): 3.592 ----- ----- ----- ----- 0.028 RESID 275 (S): 3.436 ----- ----- ----- ----- -0.414 RESID 276 (A): -5.998 ----- ----- ----- ----- 0.030 RESID 277 (R): -2.061 ----- ----- ----- ----- 0.505 RESID 278 (G): 2.253 ----- ----- ----- ----- 0.685 RESID 279 (M): -0.513 ----- ----- ----- ----- 0.542 RESID 280 (G): 2.901 ----- ----- ----- ----- 1.027 RESID 281 (E): 1.474 ----- ----- ----- ----- 0.557 RESID 282 (S): 1.303 ----- ----- ----- ----- -0.060 RESID 283 (N): -4.030 ----- ----- ----- ----- 1.113 RESID 285 (V): 6.383 ----- ----- ----- ----- 0.516 RESID 286 (T): -1.990 ----- ----- ----- ----- 2.057 RESID 287 (G): 1.993 ----- ----- ----- ----- -1.486 RESID 288 (N): 9.087 ----- ----- ----- ----- 1.468 RESID 289 (T): -4.514 ----- ----- ----- ----- 0.227 RESID 290 (C): -1.488 ----- ----- ----- ----- 0.228 RESID 291 (D): -0.980 ----- ----- ----- ----- 0.969 RESID 292 (N): 4.585 ----- ----- ----- ----- 0.571 RESID 293 (V): 3.065 ----- ----- ----- ----- -0.072 RESID 294 (K): 0.498 ----- ----- ----- ----- -0.173 RESID 295 (Q): 1.187 ----- ----- ----- ----- 0.015 RESID 296 (R): 5.742 ----- ----- ----- ----- 0.088 RESID 297 (A): -2.549 ----- ----- ----- ----- 0.183 RESID 298 (A): -1.322 ----- ----- ----- ----- -1.343 RESID 299 (L): 5.433 ----- ----- ----- ----- 1.173 RESID 300 (I): 1.496 ----- ----- ----- ----- 0.710 RESID 301 (D): 1.421 ----- ----- ----- ----- -0.292 RESID 302 (C): 3.965 ----- ----- ----- ----- 0.717 RESID 303 (L): -5.116 ----- ----- ----- ----- -0.255 RESID 304 (A): -1.072 ----- ----- ----- ----- -0.552 RESID 306 (D): -4.560 ----- ----- ----- ----- 0.386 RESID 307 (R): -3.904 ----- ----- ----- ----- -0.377 RESID 308 (R): 3.321 ----- ----- ----- ----- -1.270 RESID 309 (V): 1.861 ----- ----- ----- ----- 0.196 RESID 310 (E): 0.529 ----- ----- ----- ----- 1.454 RESID 311 (I): -4.066 ----- ----- ----- ----- 0.768 RESID 312 (E): -1.389 ----- ----- ----- ----- 0.218 RESID 313 (V): -0.710 ----- ----- ----- ----- 1.015 RESID 314 (K): -0.349 ----- ----- ----- ----- 1.185 RESID 315 (G): -0.137 ----- ----- ----- ----- -0.094 RESID 316 (I): 0.241 ----- ----- ----- ----- 0.774 RESID 317 (K): 2.898 ----- ----- ----- ----- -0.380 RESID 318 (D): 0.270 ----- ----- ----- ----- 0.205 RESID 319 (V): 0.119 ----- ----- ----- ----- 0.157 RESID 320 (V): 0.488 ----- ----- ----- ----- 0.239 RESID 321 (T): 6.275 ----- ----- ----- ----- 0.264 RESID 322 (Q): 0.127 ----- ----- ----- ----- 0.251 RESID 324 (Q): -0.326 ----- ----- ----- ----- 0.040 DATA CS_STAT_INFO N RMS: 2.798 ppm Count: 126 Average Difference: -0.095 +/- 2.807 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.653 ppm Count: 126 Average Difference: -0.206 +/- 0.622 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 120.579 0.752 RESID 189 (V): H 8.262 8.262 8.236 0.026 RESID 190 (Q): N 124.616 124.616 125.482 -0.866 RESID 190 (Q): H 8.794 8.794 8.716 0.078 RESID 191 (T): N 116.998 116.998 119.487 -2.489 RESID 191 (T): H 8.325 8.325 8.426 -0.101 RESID 192 (K): N 124.172 124.172 126.484 -2.312 RESID 192 (K): H 9.005 9.005 8.848 0.157 RESID 193 (H): N 120.545 120.545 124.934 -4.389 RESID 193 (H): H 8.314 8.314 8.449 -0.135 RESID 194 (F): N 122.258 122.258 123.669 -1.411 RESID 194 (F): H 9.093 9.093 9.085 0.008 RESID 195 (T): N 118.977 118.977 120.842 -1.865 RESID 195 (T): H 8.943 8.943 8.680 0.263 RESID 196 (L): N 127.633 127.633 131.092 -3.459 RESID 196 (L): H 9.382 9.382 8.579 0.803 RESID 197 (K): N 122.163 122.163 125.947 -3.784 RESID 197 (K): H 8.893 8.893 8.745 0.148 RESID 198 (S): N 123.132 123.132 123.741 -0.609 RESID 198 (S): H 8.641 8.641 8.597 0.044 RESID 199 (D): N 118.369 118.369 121.448 -3.079 RESID 199 (D): H 9.135 9.135 8.357 0.778 RESID 200 (V): N 116.774 116.774 117.571 -0.797 RESID 200 (V): H 6.855 6.855 7.362 -0.507 RESID 201 (L): N 115.293 115.293 116.481 -1.188 RESID 201 (L): H 6.924 6.924 7.033 -0.109 RESID 202 (F): N 111.272 111.272 112.198 -0.926 RESID 202 (F): H 7.778 7.778 7.050 0.728 RESID 203 (N): N 119.638 119.638 120.392 -0.754 RESID 203 (N): H 8.508 8.508 8.618 -0.110 RESID 204 (F): N 120.488 120.488 116.215 4.273 RESID 204 (F): H 7.482 7.482 7.332 0.150 RESID 205 (N): N 114.473 114.473 119.743 -5.270 RESID 205 (N): H 8.622 8.622 7.150 1.472 RESID 208 (T): N 109.984 109.984 115.693 -5.709 RESID 208 (T): H 7.197 7.197 7.602 -0.405 RESID 209 (L): N 124.628 124.628 127.416 -2.788 RESID 209 (L): H 8.874 8.874 8.236 0.638 RESID 210 (K): N 123.663 123.663 123.932 -0.269 RESID 210 (K): H 8.481 8.481 8.078 0.403 RESID 212 (E): N 118.009 118.009 116.288 1.721 RESID 212 (E): H 10.086 10.086 8.911 1.175 RESID 213 (G): N 110.379 110.379 108.923 1.456 RESID 213 (G): H 7.619 7.619 8.291 -0.672 RESID 214 (Q): N 121.362 121.362 121.943 -0.581 RESID 214 (Q): H 7.815 7.815 8.178 -0.363 RESID 215 (A): N 118.897 118.897 122.230 -3.333 RESID 215 (A): H 7.831 7.831 8.472 -0.641 RESID 216 (A): N 120.925 120.925 120.812 0.113 RESID 216 (A): H 7.528 7.528 7.646 -0.118 RESID 217 (L): N 119.535 119.535 118.854 0.681 RESID 217 (L): H 7.930 7.930 7.939 -0.009 RESID 218 (D): N 123.523 123.523 120.001 3.522 RESID 218 (D): H 9.000 9.000 7.968 1.032 RESID 219 (Q): N 119.786 119.786 119.308 0.478 RESID 219 (Q): H 7.715 7.715 7.721 -0.006 RESID 220 (L): N 121.571 121.571 120.616 0.955 RESID 220 (L): H 7.750 7.750 8.107 -0.357 RESID 221 (Y): N 119.360 119.360 119.779 -0.419 RESID 221 (Y): H 8.841 8.841 7.856 0.985 RESID 222 (S): N 113.313 113.313 114.772 -1.459 RESID 222 (S): H 7.811 7.811 7.897 -0.086 RESID 223 (Q): N 118.639 118.639 119.102 -0.463 RESID 223 (Q): H 7.670 7.670 7.493 0.177 RESID 224 (L): N 117.925 117.925 115.601 2.324 RESID 224 (L): H 7.578 7.578 7.374 0.204 RESID 225 (S): N 112.354 112.354 117.416 -5.062 RESID 225 (S): H 7.193 7.193 8.286 -1.093 RESID 226 (N): N 119.790 119.790 118.914 0.876 RESID 226 (N): H 8.240 8.240 7.806 0.434 RESID 227 (L): N 121.369 121.369 117.169 4.200 RESID 227 (L): H 7.523 7.523 7.177 0.346 RESID 228 (D): N 127.654 127.654 121.628 6.026 RESID 228 (D): H 8.908 8.908 8.423 0.485 RESID 230 (K): N 118.263 118.263 119.256 -0.993 RESID 230 (K): H 8.212 8.212 8.924 -0.712 RESID 231 (D): N 117.200 117.200 115.327 1.873 RESID 231 (D): H 8.521 8.521 7.712 0.809 RESID 232 (G): N 109.151 109.151 109.651 -0.500 RESID 232 (G): H 8.007 8.007 7.768 0.239 RESID 233 (S): N 116.106 116.106 115.040 1.066 RESID 233 (S): H 8.668 8.668 7.399 1.269 RESID 234 (V): N 121.897 121.897 128.667 -6.770 RESID 234 (V): H 9.039 9.039 8.337 0.702 RESID 235 (V): N 129.796 129.796 129.146 0.650 RESID 235 (V): H 9.227 9.227 8.581 0.646 RESID 236 (V): N 127.617 127.617 128.760 -1.143 RESID 236 (V): H 8.820 8.820 9.382 -0.562 RESID 237 (L): N 127.719 127.719 128.089 -0.370 RESID 237 (L): H 9.732 9.732 8.659 1.073 RESID 238 (G): N 108.192 108.192 109.032 -0.840 RESID 238 (G): H 8.608 8.608 8.196 0.412 RESID 239 (Y): N 122.266 122.266 121.727 0.539 RESID 239 (Y): H 8.546 8.546 8.463 0.083 RESID 240 (T): N 112.806 112.806 117.997 -5.191 RESID 240 (T): H 8.735 8.735 8.748 -0.013 RESID 241 (D): N 114.484 114.484 120.021 -5.537 RESID 241 (D): H 7.098 7.098 8.252 -1.154 RESID 244 (G): N 114.651 114.651 110.326 4.325 RESID 244 (G): H 8.556 8.556 8.572 -0.016 RESID 245 (S): N 115.483 115.483 115.665 -0.182 RESID 245 (S): H 8.386 8.386 7.671 0.715 RESID 246 (D): N 125.775 125.775 129.779 -4.004 RESID 246 (D): H 8.843 8.843 8.886 -0.043 RESID 247 (A): N 122.858 122.858 122.878 -0.020 RESID 247 (A): H 8.493 8.493 8.087 0.406 RESID 248 (Y): N 120.739 120.739 119.432 1.307 RESID 248 (Y): H 7.837 7.837 8.310 -0.473 RESID 249 (N): N 119.607 119.607 118.562 1.045 RESID 249 (N): H 8.653 8.653 8.527 0.126 RESID 250 (Q): N 122.604 122.604 120.860 1.744 RESID 250 (Q): H 8.697 8.697 8.589 0.108 RESID 251 (G): N 108.054 108.054 107.744 0.310 RESID 251 (G): H 7.806 7.806 8.027 -0.221 RESID 252 (L): N 122.869 122.869 121.353 1.516 RESID 252 (L): H 8.289 8.289 7.614 0.675 RESID 253 (S): N 114.363 114.363 115.533 -1.170 RESID 253 (S): H 8.476 8.476 8.343 0.133 RESID 254 (E): N 125.148 125.148 121.308 3.840 RESID 254 (E): H 7.619 7.619 8.123 -0.504 RESID 255 (R): N 118.707 118.707 119.078 -0.371 RESID 255 (R): H 8.113 8.113 8.125 -0.012 RESID 256 (R): N 119.645 119.645 118.100 1.545 RESID 256 (R): H 8.521 8.521 8.172 0.349 RESID 257 (A): N 121.005 121.005 122.152 -1.147 RESID 257 (A): H 7.900 7.900 8.059 -0.159 RESID 258 (Q): N 117.150 117.150 118.024 -0.874 RESID 258 (Q): H 8.503 8.503 8.364 0.139 RESID 259 (S): N 116.383 116.383 116.422 -0.039 RESID 259 (S): H 8.365 8.365 8.559 -0.194 RESID 260 (V): N 121.286 121.286 122.049 -0.763 RESID 260 (V): H 7.644 7.644 8.360 -0.716 RESID 261 (V): N 120.921 120.921 121.465 -0.544 RESID 261 (V): H 8.116 8.116 7.950 0.166 RESID 262 (D): N 119.045 119.045 119.673 -0.628 RESID 262 (D): H 9.281 9.281 8.785 0.496 RESID 263 (Y): N 121.715 121.715 120.035 1.680 RESID 263 (Y): H 7.997 7.997 7.585 0.412 RESID 264 (L): N 120.621 120.621 118.903 1.718 RESID 264 (L): H 8.541 8.541 7.993 0.548 RESID 265 (I): N 122.604 122.604 118.817 3.787 RESID 265 (I): H 9.108 9.108 7.592 1.516 RESID 266 (S): N 118.909 118.909 116.997 1.912 RESID 266 (S): H 7.845 7.845 7.767 0.078 RESID 267 (K): N 119.433 119.433 119.685 -0.252 RESID 267 (K): H 7.156 7.156 7.449 -0.293 RESID 268 (G): N 102.890 102.890 106.378 -3.488 RESID 268 (G): H 7.367 7.367 7.770 -0.403 RESID 269 (I): N 125.099 125.099 121.371 3.728 RESID 269 (I): H 8.056 8.056 7.753 0.303 RESID 271 (A): N 125.137 125.137 126.482 -1.345 RESID 271 (A): H 8.715 8.715 8.600 0.115 RESID 272 (D): N 110.817 110.817 115.351 -4.534 RESID 272 (D): H 8.482 8.482 8.323 0.159 RESID 273 (K): N 117.412 117.412 118.744 -1.332 RESID 273 (K): H 7.887 7.887 7.737 0.150 RESID 274 (I): N 116.649 116.649 112.921 3.728 RESID 274 (I): H 7.339 7.339 7.297 0.042 RESID 275 (S): N 118.157 118.157 114.667 3.490 RESID 275 (S): H 7.936 7.936 8.087 -0.151 RESID 276 (A): N 123.086 123.086 130.304 -7.218 RESID 276 (A): H 8.679 8.679 8.617 0.062 RESID 277 (R): N 119.691 119.691 125.158 -5.467 RESID 277 (R): H 9.013 9.013 9.007 0.006 RESID 278 (G): N 112.485 112.485 110.487 1.998 RESID 278 (G): H 9.350 9.350 8.475 0.875 RESID 279 (M): N 123.602 123.602 123.557 0.045 RESID 279 (M): H 8.917 8.917 7.669 1.248 RESID 280 (G): N 110.641 110.641 108.033 2.608 RESID 280 (G): H 8.711 8.711 7.348 1.363 RESID 281 (E): N 122.478 122.478 121.079 1.399 RESID 281 (E): H 8.661 8.661 8.159 0.502 RESID 282 (S): N 117.410 117.410 116.842 0.568 RESID 282 (S): H 7.902 7.902 8.057 -0.155 RESID 283 (N): N 114.298 114.298 117.460 -3.162 RESID 283 (N): H 8.998 8.998 7.984 1.014 RESID 285 (V): N 124.829 124.829 120.676 4.153 RESID 285 (V): H 8.518 8.518 8.394 0.124 RESID 286 (T): N 113.159 113.159 113.010 0.149 RESID 286 (T): H 10.189 10.189 7.910 2.279 RESID 287 (G): N 110.132 110.132 107.518 2.614 RESID 287 (G): H 7.312 7.312 8.635 -1.323 RESID 288 (N): N 126.937 126.937 117.672 9.265 RESID 288 (N): H 9.098 9.098 7.521 1.577 RESID 289 (T): N 115.267 115.267 119.545 -4.278 RESID 289 (T): H 8.611 8.611 8.399 0.212 RESID 290 (C): N 117.405 117.405 119.675 -2.270 RESID 290 (C): H 8.551 8.551 8.235 0.316 RESID 291 (D): N 122.053 122.053 122.107 -0.054 RESID 291 (D): H 8.687 8.687 8.134 0.553 RESID 292 (N): N 121.647 121.647 117.727 3.920 RESID 292 (N): H 8.755 8.755 8.422 0.333 RESID 293 (V): N 122.778 122.778 120.551 2.227 RESID 293 (V): H 7.398 7.398 7.425 -0.027 RESID 294 (K): N 125.245 125.245 123.753 1.492 RESID 294 (K): H 8.385 8.385 8.394 -0.009 RESID 295 (Q): N 120.298 120.298 120.619 -0.321 RESID 295 (Q): H 7.778 7.778 7.821 -0.043 RESID 296 (R): N 126.561 126.561 120.653 5.908 RESID 296 (R): H 8.793 8.793 8.786 0.007 RESID 297 (A): N 119.550 119.550 122.122 -2.572 RESID 297 (A): H 8.687 8.687 8.466 0.221 RESID 298 (A): N 119.106 119.106 120.477 -1.371 RESID 298 (A): H 7.075 7.075 8.435 -1.360 RESID 299 (L): N 124.787 124.787 119.526 5.261 RESID 299 (L): H 8.705 8.705 7.508 1.197 RESID 300 (I): N 119.258 119.258 117.882 1.376 RESID 300 (I): H 8.318 8.318 7.612 0.706 RESID 301 (D): N 119.186 119.186 117.601 1.585 RESID 301 (D): H 7.489 7.489 7.761 -0.272 RESID 302 (C): N 122.732 122.732 118.594 4.138 RESID 302 (C): H 8.463 8.463 7.779 0.684 RESID 303 (L): N 114.848 114.848 118.586 -3.738 RESID 303 (L): H 8.087 8.087 8.197 -0.110 RESID 304 (A): N 122.942 122.942 124.075 -1.133 RESID 304 (A): H 7.335 7.335 7.492 -0.157 RESID 306 (D): N 112.399 112.399 117.853 -5.454 RESID 306 (D): H 8.061 8.061 7.675 0.386 RESID 307 (R): N 117.200 117.200 120.549 -3.349 RESID 307 (R): H 7.577 7.577 7.710 -0.133 RESID 308 (R): N 124.332 124.332 121.397 2.935 RESID 308 (R): H 7.753 7.753 8.879 -1.126 RESID 309 (V): N 118.897 118.897 117.208 1.689 RESID 309 (V): H 9.020 9.020 8.496 0.524 RESID 310 (E): N 125.678 125.678 124.738 0.940 RESID 310 (E): H 9.652 9.652 8.792 0.860 RESID 311 (I): N 122.760 122.760 127.217 -4.457 RESID 311 (I): H 9.405 9.405 8.649 0.756 RESID 312 (E): N 127.936 127.936 129.834 -1.898 RESID 312 (E): H 9.367 9.367 9.039 0.328 RESID 313 (V): N 126.568 126.568 127.053 -0.485 RESID 313 (V): H 9.181 9.181 8.080 1.101 RESID 314 (K): N 128.273 128.273 127.783 0.490 RESID 314 (K): H 9.095 9.095 8.812 0.283 RESID 315 (G): N 108.188 108.188 114.313 -6.125 RESID 315 (G): H 8.446 8.446 8.271 0.175 RESID 316 (I): N 119.528 119.528 118.328 1.200 RESID 316 (I): H 7.953 7.953 7.054 0.899 RESID 317 (K): N 127.180 127.180 123.059 4.121 RESID 317 (K): H 8.210 8.210 8.515 -0.305 RESID 318 (D): N 122.691 122.691 117.789 4.902 RESID 318 (D): H 8.422 8.422 8.295 0.127 RESID 319 (V): N 120.583 120.583 120.085 0.498 RESID 319 (V): H 8.223 8.223 8.316 -0.093 RESID 320 (V): N 124.833 124.833 124.199 0.634 RESID 320 (V): H 8.361 8.361 8.298 0.063 RESID 321 (T): N 119.444 119.444 122.899 -3.455 RESID 321 (T): H 8.351 8.351 8.293 0.058 RESID 322 (Q): N 124.373 124.373 126.164 -1.791 RESID 322 (Q): H 8.458 8.458 8.318 0.140 RESID 324 (Q): N 121.431 121.431 119.924 1.507 RESID 324 (Q): H 8.539 8.539 8.141 0.398 N HA C CA CB H RESID 190 (Q): -0.866 ----- ----- ----- ----- 0.078 RESID 191 (T): -2.489 ----- ----- ----- ----- -0.101 RESID 192 (K): -2.312 ----- ----- ----- ----- 0.157 RESID 193 (H): -4.389 ----- ----- ----- ----- -0.135 RESID 194 (F): -1.411 ----- ----- ----- ----- 0.008 RESID 195 (T): -1.865 ----- ----- ----- ----- 0.263 RESID 196 (L): -3.459 ----- ----- ----- ----- 0.803 RESID 197 (K): -3.784 ----- ----- ----- ----- 0.148 RESID 198 (S): -0.609 ----- ----- ----- ----- 0.044 RESID 199 (D): -3.079 ----- ----- ----- ----- 0.778 RESID 200 (V): -0.797 ----- ----- ----- ----- -0.507 RESID 201 (L): -1.188 ----- ----- ----- ----- -0.109 RESID 202 (F): -0.926 ----- ----- ----- ----- 0.728 RESID 203 (N): -0.754 ----- ----- ----- ----- -0.110 RESID 204 (F): 4.273 ----- ----- ----- ----- 0.150 RESID 205 (N): -5.270 ----- ----- ----- ----- 1.472 RESID 208 (T): -5.709 ----- ----- ----- ----- -0.405 RESID 209 (L): -2.788 ----- ----- ----- ----- 0.638 RESID 210 (K): -0.269 ----- ----- ----- ----- 0.403 RESID 212 (E): 1.721 ----- ----- ----- ----- 1.175 RESID 213 (G): 1.456 ----- ----- ----- ----- -0.672 RESID 214 (Q): -0.581 ----- ----- ----- ----- -0.363 RESID 215 (A): -3.333 ----- ----- ----- ----- -0.641 RESID 216 (A): 0.113 ----- ----- ----- ----- -0.118 RESID 217 (L): 0.681 ----- ----- ----- ----- -0.009 RESID 218 (D): 3.522 ----- ----- ----- ----- 1.032 RESID 219 (Q): 0.478 ----- ----- ----- ----- -0.006 RESID 220 (L): 0.955 ----- ----- ----- ----- -0.357 RESID 221 (Y): -0.419 ----- ----- ----- ----- 0.985 RESID 222 (S): -1.459 ----- ----- ----- ----- -0.086 RESID 223 (Q): -0.463 ----- ----- ----- ----- 0.177 RESID 224 (L): 2.324 ----- ----- ----- ----- 0.204 RESID 225 (S): -5.062 ----- ----- ----- ----- -1.093 RESID 226 (N): 0.876 ----- ----- ----- ----- 0.434 RESID 227 (L): 4.200 ----- ----- ----- ----- 0.346 RESID 228 (D): 6.026 ----- ----- ----- ----- 0.485 RESID 230 (K): -0.993 ----- ----- ----- ----- -0.712 RESID 231 (D): 1.873 ----- ----- ----- ----- 0.809 RESID 232 (G): -0.500 ----- ----- ----- ----- 0.239 RESID 233 (S): 1.066 ----- ----- ----- ----- 1.269 RESID 234 (V): -6.770 ----- ----- ----- ----- 0.702 RESID 235 (V): 0.650 ----- ----- ----- ----- 0.646 RESID 236 (V): -1.143 ----- ----- ----- ----- -0.562 RESID 237 (L): -0.370 ----- ----- ----- ----- 1.073 RESID 238 (G): -0.840 ----- ----- ----- ----- 0.412 RESID 239 (Y): 0.539 ----- ----- ----- ----- 0.083 RESID 240 (T): -5.191 ----- ----- ----- ----- -0.013 RESID 241 (D): -5.537 ----- ----- ----- ----- -1.154 RESID 244 (G): 4.325 ----- ----- ----- ----- -0.016 RESID 245 (S): -0.182 ----- ----- ----- ----- 0.715 RESID 246 (D): -4.004 ----- ----- ----- ----- -0.043 RESID 247 (A): -0.020 ----- ----- ----- ----- 0.406 RESID 248 (Y): 1.307 ----- ----- ----- ----- -0.473 RESID 249 (N): 1.045 ----- ----- ----- ----- 0.126 RESID 250 (Q): 1.744 ----- ----- ----- ----- 0.108 RESID 251 (G): 0.310 ----- ----- ----- ----- -0.221 RESID 252 (L): 1.516 ----- ----- ----- ----- 0.675 RESID 253 (S): -1.170 ----- ----- ----- ----- 0.133 RESID 254 (E): 3.840 ----- ----- ----- ----- -0.504 RESID 255 (R): -0.371 ----- ----- ----- ----- -0.012 RESID 256 (R): 1.545 ----- ----- ----- ----- 0.349 RESID 257 (A): -1.147 ----- ----- ----- ----- -0.159 RESID 258 (Q): -0.874 ----- ----- ----- ----- 0.139 RESID 259 (S): -0.039 ----- ----- ----- ----- -0.194 RESID 260 (V): -0.763 ----- ----- ----- ----- -0.716 RESID 261 (V): -0.544 ----- ----- ----- ----- 0.166 RESID 262 (D): -0.628 ----- ----- ----- ----- 0.496 RESID 263 (Y): 1.680 ----- ----- ----- ----- 0.412 RESID 264 (L): 1.718 ----- ----- ----- ----- 0.548 RESID 265 (I): 3.787 ----- ----- ----- ----- 1.516 RESID 266 (S): 1.912 ----- ----- ----- ----- 0.078 RESID 267 (K): -0.252 ----- ----- ----- ----- -0.293 RESID 268 (G): -3.488 ----- ----- ----- ----- -0.403 RESID 269 (I): 3.728 ----- ----- ----- ----- 0.303 RESID 271 (A): -1.345 ----- ----- ----- ----- 0.115 RESID 272 (D): -4.534 ----- ----- ----- ----- 0.159 RESID 273 (K): -1.332 ----- ----- ----- ----- 0.150 RESID 274 (I): 3.728 ----- ----- ----- ----- 0.042 RESID 275 (S): 3.490 ----- ----- ----- ----- -0.151 RESID 276 (A): -7.218 ----- ----- ----- ----- 0.062 RESID 277 (R): -5.467 ----- ----- ----- ----- 0.006 RESID 278 (G): 1.998 ----- ----- ----- ----- 0.875 RESID 279 (M): 0.045 ----- ----- ----- ----- 1.248 RESID 280 (G): 2.608 ----- ----- ----- ----- 1.363 RESID 281 (E): 1.399 ----- ----- ----- ----- 0.502 RESID 282 (S): 0.568 ----- ----- ----- ----- -0.155 RESID 283 (N): -3.162 ----- ----- ----- ----- 1.014 RESID 285 (V): 4.153 ----- ----- ----- ----- 0.124 RESID 286 (T): 0.149 ----- ----- ----- ----- 2.279 RESID 287 (G): 2.614 ----- ----- ----- ----- -1.323 RESID 288 (N): 9.265 ----- ----- ----- ----- 1.577 RESID 289 (T): -4.278 ----- ----- ----- ----- 0.212 RESID 290 (C): -2.270 ----- ----- ----- ----- 0.316 RESID 291 (D): -0.054 ----- ----- ----- ----- 0.553 RESID 292 (N): 3.920 ----- ----- ----- ----- 0.333 RESID 293 (V): 2.227 ----- ----- ----- ----- -0.027 RESID 294 (K): 1.492 ----- ----- ----- ----- -0.009 RESID 295 (Q): -0.321 ----- ----- ----- ----- -0.043 RESID 296 (R): 5.908 ----- ----- ----- ----- 0.007 RESID 297 (A): -2.572 ----- ----- ----- ----- 0.221 RESID 298 (A): -1.371 ----- ----- ----- ----- -1.360 RESID 299 (L): 5.261 ----- ----- ----- ----- 1.197 RESID 300 (I): 1.376 ----- ----- ----- ----- 0.706 RESID 301 (D): 1.585 ----- ----- ----- ----- -0.272 RESID 302 (C): 4.138 ----- ----- ----- ----- 0.684 RESID 303 (L): -3.738 ----- ----- ----- ----- -0.110 RESID 304 (A): -1.133 ----- ----- ----- ----- -0.157 RESID 306 (D): -5.454 ----- ----- ----- ----- 0.386 RESID 307 (R): -3.349 ----- ----- ----- ----- -0.133 RESID 308 (R): 2.935 ----- ----- ----- ----- -1.126 RESID 309 (V): 1.689 ----- ----- ----- ----- 0.524 RESID 310 (E): 0.940 ----- ----- ----- ----- 0.860 RESID 311 (I): -4.457 ----- ----- ----- ----- 0.756 RESID 312 (E): -1.898 ----- ----- ----- ----- 0.328 RESID 313 (V): -0.485 ----- ----- ----- ----- 1.101 RESID 314 (K): 0.490 ----- ----- ----- ----- 0.283 RESID 315 (G): -6.125 ----- ----- ----- ----- 0.175 RESID 316 (I): 1.200 ----- ----- ----- ----- 0.899 RESID 317 (K): 4.121 ----- ----- ----- ----- -0.305 RESID 318 (D): 4.902 ----- ----- ----- ----- 0.127 RESID 319 (V): 0.498 ----- ----- ----- ----- -0.093 RESID 320 (V): 0.634 ----- ----- ----- ----- 0.063 RESID 321 (T): -3.455 ----- ----- ----- ----- 0.058 RESID 322 (Q): -1.791 ----- ----- ----- ----- 0.140 RESID 324 (Q): 1.507 ----- ----- ----- ----- 0.398 DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 126 Average Difference: 0.152 +/- 2.968 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.627 ppm Count: 126 Average Difference: -0.209 +/- 0.594 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 122.748 -1.417 RESID 189 (V): H 8.262 8.262 8.324 -0.062 RESID 190 (Q): N 124.616 124.616 126.575 -1.959 RESID 190 (Q): H 8.794 8.794 8.609 0.185 RESID 191 (T): N 116.998 116.998 121.184 -4.186 RESID 191 (T): H 8.325 8.325 8.254 0.071 RESID 192 (K): N 124.172 124.172 126.651 -2.479 RESID 192 (K): H 9.005 9.005 8.925 0.080 RESID 193 (H): N 120.545 120.545 119.268 1.277 RESID 193 (H): H 8.314 8.314 8.141 0.173 RESID 194 (F): N 122.258 122.258 125.552 -3.294 RESID 194 (F): H 9.093 9.093 9.015 0.078 RESID 195 (T): N 118.977 118.977 121.050 -2.073 RESID 195 (T): H 8.943 8.943 8.719 0.224 RESID 196 (L): N 127.633 127.633 130.827 -3.194 RESID 196 (L): H 9.382 9.382 8.623 0.759 RESID 197 (K): N 122.163 122.163 125.699 -3.536 RESID 197 (K): H 8.893 8.893 8.669 0.224 RESID 198 (S): N 123.132 123.132 119.912 3.220 RESID 198 (S): H 8.641 8.641 8.497 0.144 RESID 199 (D): N 118.369 118.369 121.217 -2.848 RESID 199 (D): H 9.135 9.135 8.301 0.834 RESID 200 (V): N 116.774 116.774 117.983 -1.209 RESID 200 (V): H 6.855 6.855 7.476 -0.621 RESID 201 (L): N 115.293 115.293 118.153 -2.860 RESID 201 (L): H 6.924 6.924 7.000 -0.076 RESID 202 (F): N 111.272 111.272 113.383 -2.111 RESID 202 (F): H 7.778 7.778 6.902 0.876 RESID 203 (N): N 119.638 119.638 121.277 -1.639 RESID 203 (N): H 8.508 8.508 8.836 -0.328 RESID 204 (F): N 120.488 120.488 117.051 3.437 RESID 204 (F): H 7.482 7.482 8.444 -0.962 RESID 205 (N): N 114.473 114.473 119.427 -4.954 RESID 205 (N): H 8.622 8.622 8.090 0.532 RESID 208 (T): N 109.984 109.984 114.631 -4.647 RESID 208 (T): H 7.197 7.197 7.883 -0.686 RESID 209 (L): N 124.628 124.628 125.705 -1.077 RESID 209 (L): H 8.874 8.874 8.453 0.421 RESID 210 (K): N 123.663 123.663 124.411 -0.748 RESID 210 (K): H 8.481 8.481 8.220 0.261 RESID 212 (E): N 118.009 118.009 116.295 1.714 RESID 212 (E): H 10.086 10.086 8.890 1.196 RESID 213 (G): N 110.379 110.379 108.095 2.284 RESID 213 (G): H 7.619 7.619 8.383 -0.764 RESID 214 (Q): N 121.362 121.362 122.029 -0.667 RESID 214 (Q): H 7.815 7.815 8.074 -0.259 RESID 215 (A): N 118.897 118.897 122.330 -3.433 RESID 215 (A): H 7.831 7.831 8.271 -0.440 RESID 216 (A): N 120.925 120.925 120.601 0.324 RESID 216 (A): H 7.528 7.528 7.696 -0.168 RESID 217 (L): N 119.535 119.535 118.967 0.568 RESID 217 (L): H 7.930 7.930 8.058 -0.128 RESID 218 (D): N 123.523 123.523 120.124 3.399 RESID 218 (D): H 9.000 9.000 8.294 0.706 RESID 219 (Q): N 119.786 119.786 119.315 0.471 RESID 219 (Q): H 7.715 7.715 7.999 -0.284 RESID 220 (L): N 121.571 121.571 121.463 0.108 RESID 220 (L): H 7.750 7.750 7.892 -0.142 RESID 221 (Y): N 119.360 119.360 119.782 -0.422 RESID 221 (Y): H 8.841 8.841 7.946 0.895 RESID 222 (S): N 113.313 113.313 115.402 -2.089 RESID 222 (S): H 7.811 7.811 7.903 -0.092 RESID 223 (Q): N 118.639 118.639 118.036 0.603 RESID 223 (Q): H 7.670 7.670 7.463 0.207 RESID 224 (L): N 117.925 117.925 116.038 1.887 RESID 224 (L): H 7.578 7.578 7.392 0.186 RESID 225 (S): N 112.354 112.354 116.563 -4.209 RESID 225 (S): H 7.193 7.193 8.190 -0.997 RESID 226 (N): N 119.790 119.790 120.048 -0.258 RESID 226 (N): H 8.240 8.240 7.860 0.380 RESID 227 (L): N 121.369 121.369 117.677 3.692 RESID 227 (L): H 7.523 7.523 7.134 0.389 RESID 228 (D): N 127.654 127.654 118.721 8.933 RESID 228 (D): H 8.908 8.908 8.200 0.708 RESID 230 (K): N 118.263 118.263 118.901 -0.638 RESID 230 (K): H 8.212 8.212 7.806 0.406 RESID 231 (D): N 117.200 117.200 115.248 1.952 RESID 231 (D): H 8.521 8.521 7.709 0.812 RESID 232 (G): N 109.151 109.151 109.703 -0.552 RESID 232 (G): H 8.007 8.007 7.680 0.327 RESID 233 (S): N 116.106 116.106 114.717 1.389 RESID 233 (S): H 8.668 8.668 7.414 1.254 RESID 234 (V): N 121.897 121.897 129.207 -7.310 RESID 234 (V): H 9.039 9.039 8.364 0.675 RESID 235 (V): N 129.796 129.796 127.641 2.155 RESID 235 (V): H 9.227 9.227 8.832 0.395 RESID 236 (V): N 127.617 127.617 128.003 -0.386 RESID 236 (V): H 8.820 8.820 9.319 -0.499 RESID 237 (L): N 127.719 127.719 126.517 1.202 RESID 237 (L): H 9.732 9.732 8.572 1.160 RESID 238 (G): N 108.192 108.192 108.671 -0.479 RESID 238 (G): H 8.608 8.608 8.421 0.187 RESID 239 (Y): N 122.266 122.266 121.247 1.019 RESID 239 (Y): H 8.546 8.546 9.292 -0.746 RESID 240 (T): N 112.806 112.806 116.479 -3.673 RESID 240 (T): H 8.735 8.735 8.335 0.400 RESID 241 (D): N 114.484 114.484 119.007 -4.523 RESID 241 (D): H 7.098 7.098 8.318 -1.220 RESID 244 (G): N 114.651 114.651 108.937 5.714 RESID 244 (G): H 8.556 8.556 8.163 0.393 RESID 245 (S): N 115.483 115.483 115.928 -0.445 RESID 245 (S): H 8.386 8.386 7.721 0.665 RESID 246 (D): N 125.775 125.775 130.513 -4.738 RESID 246 (D): H 8.843 8.843 8.997 -0.154 RESID 247 (A): N 122.858 122.858 121.856 1.002 RESID 247 (A): H 8.493 8.493 8.284 0.209 RESID 248 (Y): N 120.739 120.739 120.070 0.669 RESID 248 (Y): H 7.837 7.837 7.755 0.082 RESID 249 (N): N 119.607 119.607 117.408 2.199 RESID 249 (N): H 8.653 8.653 8.116 0.537 RESID 250 (Q): N 122.604 122.604 120.267 2.337 RESID 250 (Q): H 8.697 8.697 8.379 0.318 RESID 251 (G): N 108.054 108.054 107.487 0.567 RESID 251 (G): H 7.806 7.806 8.234 -0.428 RESID 252 (L): N 122.869 122.869 121.613 1.256 RESID 252 (L): H 8.289 8.289 7.638 0.651 RESID 253 (S): N 114.363 114.363 115.704 -1.341 RESID 253 (S): H 8.476 8.476 8.433 0.043 RESID 254 (E): N 125.148 125.148 120.754 4.394 RESID 254 (E): H 7.619 7.619 8.024 -0.405 RESID 255 (R): N 118.707 118.707 119.508 -0.801 RESID 255 (R): H 8.113 8.113 7.914 0.199 RESID 256 (R): N 119.645 119.645 118.304 1.341 RESID 256 (R): H 8.521 8.521 8.139 0.382 RESID 257 (A): N 121.005 121.005 121.841 -0.836 RESID 257 (A): H 7.900 7.900 8.121 -0.221 RESID 258 (Q): N 117.150 117.150 118.775 -1.625 RESID 258 (Q): H 8.503 8.503 8.514 -0.011 RESID 259 (S): N 116.383 116.383 115.906 0.477 RESID 259 (S): H 8.365 8.365 8.413 -0.048 RESID 260 (V): N 121.286 121.286 122.325 -1.039 RESID 260 (V): H 7.644 7.644 8.406 -0.762 RESID 261 (V): N 120.921 120.921 120.636 0.285 RESID 261 (V): H 8.116 8.116 7.934 0.182 RESID 262 (D): N 119.045 119.045 119.871 -0.826 RESID 262 (D): H 9.281 9.281 8.668 0.613 RESID 263 (Y): N 121.715 121.715 119.718 1.997 RESID 263 (Y): H 7.997 7.997 7.614 0.383 RESID 264 (L): N 120.621 120.621 117.950 2.671 RESID 264 (L): H 8.541 8.541 7.787 0.754 RESID 265 (I): N 122.604 122.604 118.626 3.978 RESID 265 (I): H 9.108 9.108 7.555 1.553 RESID 266 (S): N 118.909 118.909 116.276 2.633 RESID 266 (S): H 7.845 7.845 7.708 0.137 RESID 267 (K): N 119.433 119.433 118.218 1.215 RESID 267 (K): H 7.156 7.156 7.651 -0.495 RESID 268 (G): N 102.890 102.890 107.387 -4.497 RESID 268 (G): H 7.367 7.367 7.954 -0.587 RESID 269 (I): N 125.099 125.099 121.406 3.693 RESID 269 (I): H 8.056 8.056 7.888 0.168 RESID 271 (A): N 125.137 125.137 125.000 0.137 RESID 271 (A): H 8.715 8.715 8.540 0.175 RESID 272 (D): N 110.817 110.817 115.746 -4.929 RESID 272 (D): H 8.482 8.482 8.205 0.277 RESID 273 (K): N 117.412 117.412 118.741 -1.329 RESID 273 (K): H 7.887 7.887 7.635 0.252 RESID 274 (I): N 116.649 116.649 112.849 3.800 RESID 274 (I): H 7.339 7.339 7.266 0.073 RESID 275 (S): N 118.157 118.157 113.888 4.269 RESID 275 (S): H 7.936 7.936 8.150 -0.214 RESID 276 (A): N 123.086 123.086 127.945 -4.859 RESID 276 (A): H 8.679 8.679 8.644 0.035 RESID 277 (R): N 119.691 119.691 120.695 -1.004 RESID 277 (R): H 9.013 9.013 8.541 0.472 RESID 278 (G): N 112.485 112.485 111.020 1.465 RESID 278 (G): H 9.350 9.350 8.779 0.571 RESID 279 (M): N 123.602 123.602 123.682 -0.080 RESID 279 (M): H 8.917 8.917 7.488 1.429 RESID 280 (G): N 110.641 110.641 109.404 1.237 RESID 280 (G): H 8.711 8.711 8.248 0.463 RESID 281 (E): N 122.478 122.478 122.043 0.435 RESID 281 (E): H 8.661 8.661 8.120 0.541 RESID 282 (S): N 117.410 117.410 116.603 0.807 RESID 282 (S): H 7.902 7.902 8.247 -0.345 RESID 283 (N): N 114.298 114.298 118.129 -3.831 RESID 283 (N): H 8.998 8.998 7.994 1.004 RESID 285 (V): N 124.829 124.829 118.519 6.310 RESID 285 (V): H 8.518 8.518 8.123 0.395 RESID 286 (T): N 113.159 113.159 114.747 -1.588 RESID 286 (T): H 10.189 10.189 8.245 1.944 RESID 287 (G): N 110.132 110.132 107.267 2.865 RESID 287 (G): H 7.312 7.312 8.986 -1.674 RESID 288 (N): N 126.937 126.937 118.047 8.890 RESID 288 (N): H 9.098 9.098 7.585 1.513 RESID 289 (T): N 115.267 115.267 113.388 1.879 RESID 289 (T): H 8.611 8.611 8.057 0.554 RESID 290 (C): N 117.405 117.405 121.034 -3.629 RESID 290 (C): H 8.551 8.551 8.655 -0.104 RESID 291 (D): N 122.053 122.053 122.703 -0.650 RESID 291 (D): H 8.687 8.687 7.711 0.976 RESID 292 (N): N 121.647 121.647 115.099 6.548 RESID 292 (N): H 8.755 8.755 8.298 0.457 RESID 293 (V): N 122.778 122.778 120.277 2.501 RESID 293 (V): H 7.398 7.398 7.449 -0.051 RESID 294 (K): N 125.245 125.245 124.023 1.222 RESID 294 (K): H 8.385 8.385 8.433 -0.048 RESID 295 (Q): N 120.298 120.298 120.873 -0.575 RESID 295 (Q): H 7.778 7.778 7.950 -0.172 RESID 296 (R): N 126.561 126.561 127.184 -0.623 RESID 296 (R): H 8.793 8.793 9.201 -0.408 RESID 297 (A): N 119.550 119.550 119.955 -0.405 RESID 297 (A): H 8.687 8.687 7.962 0.725 RESID 298 (A): N 119.106 119.106 120.532 -1.426 RESID 298 (A): H 7.075 7.075 8.068 -0.993 RESID 299 (L): N 124.787 124.787 119.706 5.081 RESID 299 (L): H 8.705 8.705 8.093 0.612 RESID 300 (I): N 119.258 119.258 117.767 1.491 RESID 300 (I): H 8.318 8.318 8.238 0.080 RESID 301 (D): N 119.186 119.186 117.535 1.651 RESID 301 (D): H 7.489 7.489 7.906 -0.417 RESID 302 (C): N 122.732 122.732 118.905 3.827 RESID 302 (C): H 8.463 8.463 7.766 0.697 RESID 303 (L): N 114.848 114.848 120.632 -5.784 RESID 303 (L): H 8.087 8.087 7.938 0.149 RESID 304 (A): N 122.942 122.942 123.807 -0.865 RESID 304 (A): H 7.335 7.335 7.346 -0.011 RESID 306 (D): N 112.399 112.399 116.875 -4.476 RESID 306 (D): H 8.061 8.061 7.723 0.338 RESID 307 (R): N 117.200 117.200 120.456 -3.256 RESID 307 (R): H 7.577 7.577 7.707 -0.130 RESID 308 (R): N 124.332 124.332 120.876 3.456 RESID 308 (R): H 7.753 7.753 8.939 -1.186 RESID 309 (V): N 118.897 118.897 114.628 4.269 RESID 309 (V): H 9.020 9.020 8.783 0.237 RESID 310 (E): N 125.678 125.678 123.004 2.674 RESID 310 (E): H 9.652 9.652 8.763 0.889 RESID 311 (I): N 122.760 122.760 126.705 -3.945 RESID 311 (I): H 9.405 9.405 8.788 0.617 RESID 312 (E): N 127.936 127.936 129.551 -1.615 RESID 312 (E): H 9.367 9.367 9.124 0.243 RESID 313 (V): N 126.568 126.568 126.491 0.077 RESID 313 (V): H 9.181 9.181 8.170 1.011 RESID 314 (K): N 128.273 128.273 125.247 3.026 RESID 314 (K): H 9.095 9.095 8.499 0.596 RESID 315 (G): N 108.188 108.188 110.941 -2.753 RESID 315 (G): H 8.446 8.446 8.266 0.180 RESID 316 (I): N 119.528 119.528 119.999 -0.471 RESID 316 (I): H 7.953 7.953 7.463 0.490 RESID 317 (K): N 127.180 127.180 125.752 1.428 RESID 317 (K): H 8.210 8.210 8.303 -0.093 RESID 318 (D): N 122.691 122.691 117.592 5.099 RESID 318 (D): H 8.422 8.422 8.239 0.183 RESID 319 (V): N 120.583 120.583 122.867 -2.284 RESID 319 (V): H 8.223 8.223 8.025 0.198 RESID 320 (V): N 124.833 124.833 118.782 6.051 RESID 320 (V): H 8.361 8.361 8.154 0.207 RESID 321 (T): N 119.444 119.444 118.470 0.974 RESID 321 (T): H 8.351 8.351 8.171 0.180 RESID 322 (Q): N 124.373 124.373 123.382 0.991 RESID 322 (Q): H 8.458 8.458 8.319 0.139 RESID 324 (Q): N 121.431 121.431 120.637 0.794 RESID 324 (Q): H 8.539 8.539 8.500 0.039 N HA C CA CB H RESID 190 (Q): -1.959 ----- ----- ----- ----- 0.185 RESID 191 (T): -4.186 ----- ----- ----- ----- 0.071 RESID 192 (K): -2.479 ----- ----- ----- ----- 0.080 RESID 193 (H): 1.277 ----- ----- ----- ----- 0.173 RESID 194 (F): -3.294 ----- ----- ----- ----- 0.078 RESID 195 (T): -2.073 ----- ----- ----- ----- 0.224 RESID 196 (L): -3.194 ----- ----- ----- ----- 0.759 RESID 197 (K): -3.536 ----- ----- ----- ----- 0.224 RESID 198 (S): 3.220 ----- ----- ----- ----- 0.144 RESID 199 (D): -2.848 ----- ----- ----- ----- 0.834 RESID 200 (V): -1.209 ----- ----- ----- ----- -0.621 RESID 201 (L): -2.860 ----- ----- ----- ----- -0.076 RESID 202 (F): -2.111 ----- ----- ----- ----- 0.876 RESID 203 (N): -1.639 ----- ----- ----- ----- -0.328 RESID 204 (F): 3.437 ----- ----- ----- ----- -0.962 RESID 205 (N): -4.954 ----- ----- ----- ----- 0.532 RESID 208 (T): -4.647 ----- ----- ----- ----- -0.686 RESID 209 (L): -1.077 ----- ----- ----- ----- 0.421 RESID 210 (K): -0.748 ----- ----- ----- ----- 0.261 RESID 212 (E): 1.714 ----- ----- ----- ----- 1.196 RESID 213 (G): 2.284 ----- ----- ----- ----- -0.764 RESID 214 (Q): -0.667 ----- ----- ----- ----- -0.259 RESID 215 (A): -3.433 ----- ----- ----- ----- -0.440 RESID 216 (A): 0.324 ----- ----- ----- ----- -0.168 RESID 217 (L): 0.568 ----- ----- ----- ----- -0.128 RESID 218 (D): 3.399 ----- ----- ----- ----- 0.706 RESID 219 (Q): 0.471 ----- ----- ----- ----- -0.284 RESID 220 (L): 0.108 ----- ----- ----- ----- -0.142 RESID 221 (Y): -0.422 ----- ----- ----- ----- 0.895 RESID 222 (S): -2.089 ----- ----- ----- ----- -0.092 RESID 223 (Q): 0.603 ----- ----- ----- ----- 0.207 RESID 224 (L): 1.887 ----- ----- ----- ----- 0.186 RESID 225 (S): -4.209 ----- ----- ----- ----- -0.997 RESID 226 (N): -0.258 ----- ----- ----- ----- 0.380 RESID 227 (L): 3.692 ----- ----- ----- ----- 0.389 RESID 228 (D): 8.933 ----- ----- ----- ----- 0.708 RESID 230 (K): -0.638 ----- ----- ----- ----- 0.406 RESID 231 (D): 1.952 ----- ----- ----- ----- 0.812 RESID 232 (G): -0.552 ----- ----- ----- ----- 0.327 RESID 233 (S): 1.389 ----- ----- ----- ----- 1.254 RESID 234 (V): -7.310 ----- ----- ----- ----- 0.675 RESID 235 (V): 2.155 ----- ----- ----- ----- 0.395 RESID 236 (V): -0.386 ----- ----- ----- ----- -0.499 RESID 237 (L): 1.202 ----- ----- ----- ----- 1.160 RESID 238 (G): -0.479 ----- ----- ----- ----- 0.187 RESID 239 (Y): 1.019 ----- ----- ----- ----- -0.746 RESID 240 (T): -3.673 ----- ----- ----- ----- 0.400 RESID 241 (D): -4.523 ----- ----- ----- ----- -1.220 RESID 244 (G): 5.714 ----- ----- ----- ----- 0.393 RESID 245 (S): -0.445 ----- ----- ----- ----- 0.665 RESID 246 (D): -4.738 ----- ----- ----- ----- -0.154 RESID 247 (A): 1.002 ----- ----- ----- ----- 0.209 RESID 248 (Y): 0.669 ----- ----- ----- ----- 0.082 RESID 249 (N): 2.199 ----- ----- ----- ----- 0.537 RESID 250 (Q): 2.337 ----- ----- ----- ----- 0.318 RESID 251 (G): 0.567 ----- ----- ----- ----- -0.428 RESID 252 (L): 1.256 ----- ----- ----- ----- 0.651 RESID 253 (S): -1.341 ----- ----- ----- ----- 0.043 RESID 254 (E): 4.394 ----- ----- ----- ----- -0.405 RESID 255 (R): -0.801 ----- ----- ----- ----- 0.199 RESID 256 (R): 1.341 ----- ----- ----- ----- 0.382 RESID 257 (A): -0.836 ----- ----- ----- ----- -0.221 RESID 258 (Q): -1.625 ----- ----- ----- ----- -0.011 RESID 259 (S): 0.477 ----- ----- ----- ----- -0.048 RESID 260 (V): -1.039 ----- ----- ----- ----- -0.762 RESID 261 (V): 0.285 ----- ----- ----- ----- 0.182 RESID 262 (D): -0.826 ----- ----- ----- ----- 0.613 RESID 263 (Y): 1.997 ----- ----- ----- ----- 0.383 RESID 264 (L): 2.671 ----- ----- ----- ----- 0.754 RESID 265 (I): 3.978 ----- ----- ----- ----- 1.553 RESID 266 (S): 2.633 ----- ----- ----- ----- 0.137 RESID 267 (K): 1.215 ----- ----- ----- ----- -0.495 RESID 268 (G): -4.497 ----- ----- ----- ----- -0.587 RESID 269 (I): 3.693 ----- ----- ----- ----- 0.168 RESID 271 (A): 0.137 ----- ----- ----- ----- 0.175 RESID 272 (D): -4.929 ----- ----- ----- ----- 0.277 RESID 273 (K): -1.329 ----- ----- ----- ----- 0.252 RESID 274 (I): 3.800 ----- ----- ----- ----- 0.073 RESID 275 (S): 4.269 ----- ----- ----- ----- -0.214 RESID 276 (A): -4.859 ----- ----- ----- ----- 0.035 RESID 277 (R): -1.004 ----- ----- ----- ----- 0.472 RESID 278 (G): 1.465 ----- ----- ----- ----- 0.571 RESID 279 (M): -0.080 ----- ----- ----- ----- 1.429 RESID 280 (G): 1.237 ----- ----- ----- ----- 0.463 RESID 281 (E): 0.435 ----- ----- ----- ----- 0.541 RESID 282 (S): 0.807 ----- ----- ----- ----- -0.345 RESID 283 (N): -3.831 ----- ----- ----- ----- 1.004 RESID 285 (V): 6.310 ----- ----- ----- ----- 0.395 RESID 286 (T): -1.588 ----- ----- ----- ----- 1.944 RESID 287 (G): 2.865 ----- ----- ----- ----- -1.674 RESID 288 (N): 8.890 ----- ----- ----- ----- 1.513 RESID 289 (T): 1.879 ----- ----- ----- ----- 0.554 RESID 290 (C): -3.629 ----- ----- ----- ----- -0.104 RESID 291 (D): -0.650 ----- ----- ----- ----- 0.976 RESID 292 (N): 6.548 ----- ----- ----- ----- 0.457 RESID 293 (V): 2.501 ----- ----- ----- ----- -0.051 RESID 294 (K): 1.222 ----- ----- ----- ----- -0.048 RESID 295 (Q): -0.575 ----- ----- ----- ----- -0.172 RESID 296 (R): -0.623 ----- ----- ----- ----- -0.408 RESID 297 (A): -0.405 ----- ----- ----- ----- 0.725 RESID 298 (A): -1.426 ----- ----- ----- ----- -0.993 RESID 299 (L): 5.081 ----- ----- ----- ----- 0.612 RESID 300 (I): 1.491 ----- ----- ----- ----- 0.080 RESID 301 (D): 1.651 ----- ----- ----- ----- -0.417 RESID 302 (C): 3.827 ----- ----- ----- ----- 0.697 RESID 303 (L): -5.784 ----- ----- ----- ----- 0.149 RESID 304 (A): -0.865 ----- ----- ----- ----- -0.011 RESID 306 (D): -4.476 ----- ----- ----- ----- 0.338 RESID 307 (R): -3.256 ----- ----- ----- ----- -0.130 RESID 308 (R): 3.456 ----- ----- ----- ----- -1.186 RESID 309 (V): 4.269 ----- ----- ----- ----- 0.237 RESID 310 (E): 2.674 ----- ----- ----- ----- 0.889 RESID 311 (I): -3.945 ----- ----- ----- ----- 0.617 RESID 312 (E): -1.615 ----- ----- ----- ----- 0.243 RESID 313 (V): 0.077 ----- ----- ----- ----- 1.011 RESID 314 (K): 3.026 ----- ----- ----- ----- 0.596 RESID 315 (G): -2.753 ----- ----- ----- ----- 0.180 RESID 316 (I): -0.471 ----- ----- ----- ----- 0.490 RESID 317 (K): 1.428 ----- ----- ----- ----- -0.093 RESID 318 (D): 5.099 ----- ----- ----- ----- 0.183 RESID 319 (V): -2.284 ----- ----- ----- ----- 0.198 RESID 320 (V): 6.051 ----- ----- ----- ----- 0.207 RESID 321 (T): 0.974 ----- ----- ----- ----- 0.180 RESID 322 (Q): 0.991 ----- ----- ----- ----- 0.139 RESID 324 (Q): 0.794 ----- ----- ----- ----- 0.039 DATA CS_STAT_INFO N RMS: 3.011 ppm Count: 126 Average Difference: -0.158 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.607 ppm Count: 126 Average Difference: -0.190 +/- 0.579 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 118.899 2.432 RESID 189 (V): H 8.262 8.262 7.637 0.625 RESID 190 (Q): N 124.616 124.616 126.467 -1.851 RESID 190 (Q): H 8.794 8.794 8.568 0.226 RESID 191 (T): N 116.998 116.998 120.777 -3.779 RESID 191 (T): H 8.325 8.325 8.462 -0.137 RESID 192 (K): N 124.172 124.172 127.696 -3.524 RESID 192 (K): H 9.005 9.005 8.806 0.199 RESID 193 (H): N 120.545 120.545 123.034 -2.489 RESID 193 (H): H 8.314 8.314 8.528 -0.214 RESID 194 (F): N 122.258 122.258 121.782 0.476 RESID 194 (F): H 9.093 9.093 9.433 -0.340 RESID 195 (T): N 118.977 118.977 121.273 -2.296 RESID 195 (T): H 8.943 8.943 8.652 0.291 RESID 196 (L): N 127.633 127.633 129.158 -1.525 RESID 196 (L): H 9.382 9.382 9.093 0.289 RESID 197 (K): N 122.163 122.163 123.481 -1.318 RESID 197 (K): H 8.893 8.893 8.549 0.344 RESID 198 (S): N 123.132 123.132 122.717 0.415 RESID 198 (S): H 8.641 8.641 8.438 0.203 RESID 199 (D): N 118.369 118.369 121.417 -3.048 RESID 199 (D): H 9.135 9.135 7.721 1.414 RESID 200 (V): N 116.774 116.774 116.361 0.413 RESID 200 (V): H 6.855 6.855 7.711 -0.856 RESID 201 (L): N 115.293 115.293 117.571 -2.278 RESID 201 (L): H 6.924 6.924 7.218 -0.294 RESID 202 (F): N 111.272 111.272 112.719 -1.447 RESID 202 (F): H 7.778 7.778 6.905 0.873 RESID 203 (N): N 119.638 119.638 121.808 -2.170 RESID 203 (N): H 8.508 8.508 8.704 -0.196 RESID 204 (F): N 120.488 120.488 118.899 1.589 RESID 204 (F): H 7.482 7.482 8.382 -0.900 RESID 205 (N): N 114.473 114.473 118.429 -3.956 RESID 205 (N): H 8.622 8.622 7.920 0.702 RESID 208 (T): N 109.984 109.984 111.836 -1.852 RESID 208 (T): H 7.197 7.197 7.781 -0.584 RESID 209 (L): N 124.628 124.628 123.503 1.125 RESID 209 (L): H 8.874 8.874 8.564 0.310 RESID 210 (K): N 123.663 123.663 123.789 -0.126 RESID 210 (K): H 8.481 8.481 8.093 0.388 RESID 212 (E): N 118.009 118.009 116.462 1.547 RESID 212 (E): H 10.086 10.086 8.892 1.194 RESID 213 (G): N 110.379 110.379 108.619 1.760 RESID 213 (G): H 7.619 7.619 8.411 -0.792 RESID 214 (Q): N 121.362 121.362 121.879 -0.517 RESID 214 (Q): H 7.815 7.815 8.091 -0.276 RESID 215 (A): N 118.897 118.897 122.362 -3.465 RESID 215 (A): H 7.831 7.831 8.545 -0.714 RESID 216 (A): N 120.925 120.925 120.610 0.315 RESID 216 (A): H 7.528 7.528 7.745 -0.217 RESID 217 (L): N 119.535 119.535 118.517 1.018 RESID 217 (L): H 7.930 7.930 8.076 -0.146 RESID 218 (D): N 123.523 123.523 120.539 2.984 RESID 218 (D): H 9.000 9.000 8.376 0.624 RESID 219 (Q): N 119.786 119.786 119.580 0.206 RESID 219 (Q): H 7.715 7.715 8.000 -0.285 RESID 220 (L): N 121.571 121.571 121.474 0.097 RESID 220 (L): H 7.750 7.750 7.897 -0.147 RESID 221 (Y): N 119.360 119.360 119.724 -0.364 RESID 221 (Y): H 8.841 8.841 7.989 0.852 RESID 222 (S): N 113.313 113.313 115.061 -1.748 RESID 222 (S): H 7.811 7.811 7.878 -0.067 RESID 223 (Q): N 118.639 118.639 118.203 0.436 RESID 223 (Q): H 7.670 7.670 7.427 0.243 RESID 224 (L): N 117.925 117.925 115.930 1.995 RESID 224 (L): H 7.578 7.578 7.190 0.388 RESID 225 (S): N 112.354 112.354 116.683 -4.329 RESID 225 (S): H 7.193 7.193 8.109 -0.916 RESID 226 (N): N 119.790 119.790 119.546 0.244 RESID 226 (N): H 8.240 8.240 7.663 0.577 RESID 227 (L): N 121.369 121.369 117.680 3.689 RESID 227 (L): H 7.523 7.523 7.163 0.360 RESID 228 (D): N 127.654 127.654 121.726 5.928 RESID 228 (D): H 8.908 8.908 8.613 0.295 RESID 230 (K): N 118.263 118.263 118.453 -0.190 RESID 230 (K): H 8.212 8.212 7.709 0.503 RESID 231 (D): N 117.200 117.200 114.767 2.433 RESID 231 (D): H 8.521 8.521 7.664 0.857 RESID 232 (G): N 109.151 109.151 109.406 -0.255 RESID 232 (G): H 8.007 8.007 7.653 0.354 RESID 233 (S): N 116.106 116.106 115.242 0.864 RESID 233 (S): H 8.668 8.668 7.412 1.256 RESID 234 (V): N 121.897 121.897 128.559 -6.662 RESID 234 (V): H 9.039 9.039 8.468 0.571 RESID 235 (V): N 129.796 129.796 127.621 2.175 RESID 235 (V): H 9.227 9.227 9.653 -0.426 RESID 236 (V): N 127.617 127.617 128.256 -0.639 RESID 236 (V): H 8.820 8.820 9.342 -0.522 RESID 237 (L): N 127.719 127.719 127.265 0.454 RESID 237 (L): H 9.732 9.732 8.460 1.272 RESID 238 (G): N 108.192 108.192 109.207 -1.015 RESID 238 (G): H 8.608 8.608 8.456 0.152 RESID 239 (Y): N 122.266 122.266 122.507 -0.241 RESID 239 (Y): H 8.546 8.546 8.404 0.142 RESID 240 (T): N 112.806 112.806 117.741 -4.935 RESID 240 (T): H 8.735 8.735 8.319 0.416 RESID 241 (D): N 114.484 114.484 120.279 -5.795 RESID 241 (D): H 7.098 7.098 8.296 -1.198 RESID 244 (G): N 114.651 114.651 109.463 5.188 RESID 244 (G): H 8.556 8.556 8.566 -0.010 RESID 245 (S): N 115.483 115.483 116.057 -0.574 RESID 245 (S): H 8.386 8.386 7.959 0.427 RESID 246 (D): N 125.775 125.775 127.437 -1.662 RESID 246 (D): H 8.843 8.843 8.971 -0.128 RESID 247 (A): N 122.858 122.858 122.768 0.090 RESID 247 (A): H 8.493 8.493 8.334 0.159 RESID 248 (Y): N 120.739 120.739 120.319 0.420 RESID 248 (Y): H 7.837 7.837 8.409 -0.572 RESID 249 (N): N 119.607 119.607 118.052 1.555 RESID 249 (N): H 8.653 8.653 8.276 0.377 RESID 250 (Q): N 122.604 122.604 120.554 2.050 RESID 250 (Q): H 8.697 8.697 8.275 0.422 RESID 251 (G): N 108.054 108.054 107.777 0.277 RESID 251 (G): H 7.806 7.806 8.021 -0.215 RESID 252 (L): N 122.869 122.869 121.686 1.183 RESID 252 (L): H 8.289 8.289 7.778 0.511 RESID 253 (S): N 114.363 114.363 114.836 -0.473 RESID 253 (S): H 8.476 8.476 8.285 0.191 RESID 254 (E): N 125.148 125.148 121.793 3.355 RESID 254 (E): H 7.619 7.619 8.296 -0.677 RESID 255 (R): N 118.707 118.707 119.946 -1.239 RESID 255 (R): H 8.113 8.113 8.127 -0.014 RESID 256 (R): N 119.645 119.645 118.852 0.793 RESID 256 (R): H 8.521 8.521 8.158 0.363 RESID 257 (A): N 121.005 121.005 121.297 -0.292 RESID 257 (A): H 7.900 7.900 8.212 -0.312 RESID 258 (Q): N 117.150 117.150 118.855 -1.705 RESID 258 (Q): H 8.503 8.503 8.595 -0.092 RESID 259 (S): N 116.383 116.383 115.919 0.464 RESID 259 (S): H 8.365 8.365 8.566 -0.201 RESID 260 (V): N 121.286 121.286 121.844 -0.558 RESID 260 (V): H 7.644 7.644 8.332 -0.688 RESID 261 (V): N 120.921 120.921 121.455 -0.534 RESID 261 (V): H 8.116 8.116 8.044 0.072 RESID 262 (D): N 119.045 119.045 120.380 -1.335 RESID 262 (D): H 9.281 9.281 8.743 0.538 RESID 263 (Y): N 121.715 121.715 120.605 1.110 RESID 263 (Y): H 7.997 7.997 7.775 0.222 RESID 264 (L): N 120.621 120.621 119.983 0.638 RESID 264 (L): H 8.541 8.541 8.011 0.530 RESID 265 (I): N 122.604 122.604 119.716 2.888 RESID 265 (I): H 9.108 9.108 8.589 0.519 RESID 266 (S): N 118.909 118.909 115.614 3.295 RESID 266 (S): H 7.845 7.845 7.877 -0.032 RESID 267 (K): N 119.433 119.433 119.768 -0.335 RESID 267 (K): H 7.156 7.156 6.989 0.167 RESID 268 (G): N 102.890 102.890 107.494 -4.604 RESID 268 (G): H 7.367 7.367 8.019 -0.652 RESID 269 (I): N 125.099 125.099 121.686 3.413 RESID 269 (I): H 8.056 8.056 7.588 0.468 RESID 271 (A): N 125.137 125.137 125.226 -0.089 RESID 271 (A): H 8.715 8.715 8.528 0.187 RESID 272 (D): N 110.817 110.817 115.130 -4.313 RESID 272 (D): H 8.482 8.482 8.190 0.292 RESID 273 (K): N 117.412 117.412 118.500 -1.088 RESID 273 (K): H 7.887 7.887 7.688 0.199 RESID 274 (I): N 116.649 116.649 112.301 4.348 RESID 274 (I): H 7.339 7.339 7.285 0.054 RESID 275 (S): N 118.157 118.157 114.471 3.686 RESID 275 (S): H 7.936 7.936 8.320 -0.384 RESID 276 (A): N 123.086 123.086 128.884 -5.798 RESID 276 (A): H 8.679 8.679 8.606 0.073 RESID 277 (R): N 119.691 119.691 122.263 -2.572 RESID 277 (R): H 9.013 9.013 8.585 0.428 RESID 278 (G): N 112.485 112.485 111.862 0.623 RESID 278 (G): H 9.350 9.350 8.715 0.635 RESID 279 (M): N 123.602 123.602 124.751 -1.149 RESID 279 (M): H 8.917 8.917 7.832 1.085 RESID 280 (G): N 110.641 110.641 106.646 3.995 RESID 280 (G): H 8.711 8.711 8.278 0.433 RESID 281 (E): N 122.478 122.478 120.562 1.916 RESID 281 (E): H 8.661 8.661 8.140 0.521 RESID 282 (S): N 117.410 117.410 116.931 0.479 RESID 282 (S): H 7.902 7.902 8.191 -0.289 RESID 283 (N): N 114.298 114.298 117.995 -3.697 RESID 283 (N): H 8.998 8.998 7.824 1.174 RESID 285 (V): N 124.829 124.829 121.800 3.029 RESID 285 (V): H 8.518 8.518 8.218 0.300 RESID 286 (T): N 113.159 113.159 113.763 -0.604 RESID 286 (T): H 10.189 10.189 8.147 2.042 RESID 287 (G): N 110.132 110.132 108.794 1.338 RESID 287 (G): H 7.312 7.312 8.749 -1.437 RESID 288 (N): N 126.937 126.937 118.403 8.534 RESID 288 (N): H 9.098 9.098 7.662 1.436 RESID 289 (T): N 115.267 115.267 120.061 -4.794 RESID 289 (T): H 8.611 8.611 8.562 0.049 RESID 290 (C): N 117.405 117.405 119.597 -2.192 RESID 290 (C): H 8.551 8.551 8.004 0.547 RESID 291 (D): N 122.053 122.053 122.753 -0.700 RESID 291 (D): H 8.687 8.687 7.755 0.932 RESID 292 (N): N 121.647 121.647 116.301 5.346 RESID 292 (N): H 8.755 8.755 8.338 0.417 RESID 293 (V): N 122.778 122.778 120.519 2.259 RESID 293 (V): H 7.398 7.398 7.460 -0.062 RESID 294 (K): N 125.245 125.245 124.448 0.797 RESID 294 (K): H 8.385 8.385 8.489 -0.104 RESID 295 (Q): N 120.298 120.298 120.208 0.090 RESID 295 (Q): H 7.778 7.778 7.974 -0.196 RESID 296 (R): N 126.561 126.561 126.911 -0.350 RESID 296 (R): H 8.793 8.793 9.129 -0.336 RESID 297 (A): N 119.550 119.550 121.236 -1.686 RESID 297 (A): H 8.687 8.687 8.508 0.179 RESID 298 (A): N 119.106 119.106 121.147 -2.041 RESID 298 (A): H 7.075 7.075 8.166 -1.091 RESID 299 (L): N 124.787 124.787 120.039 4.748 RESID 299 (L): H 8.705 8.705 8.158 0.547 RESID 300 (I): N 119.258 119.258 117.898 1.360 RESID 300 (I): H 8.318 8.318 8.380 -0.062 RESID 301 (D): N 119.186 119.186 117.876 1.310 RESID 301 (D): H 7.489 7.489 7.859 -0.370 RESID 302 (C): N 122.732 122.732 118.380 4.352 RESID 302 (C): H 8.463 8.463 7.760 0.703 RESID 303 (L): N 114.848 114.848 119.783 -4.935 RESID 303 (L): H 8.087 8.087 8.280 -0.193 RESID 304 (A): N 122.942 122.942 124.186 -1.244 RESID 304 (A): H 7.335 7.335 7.672 -0.337 RESID 306 (D): N 112.399 112.399 117.092 -4.693 RESID 306 (D): H 8.061 8.061 7.639 0.422 RESID 307 (R): N 117.200 117.200 119.250 -2.050 RESID 307 (R): H 7.577 7.577 7.673 -0.096 RESID 308 (R): N 124.332 124.332 121.015 3.317 RESID 308 (R): H 7.753 7.753 8.556 -0.803 RESID 309 (V): N 118.897 118.897 123.075 -4.178 RESID 309 (V): H 9.020 9.020 8.656 0.364 RESID 310 (E): N 125.678 125.678 129.457 -3.779 RESID 310 (E): H 9.652 9.652 8.415 1.237 RESID 311 (I): N 122.760 122.760 126.836 -4.076 RESID 311 (I): H 9.405 9.405 9.049 0.356 RESID 312 (E): N 127.936 127.936 129.940 -2.004 RESID 312 (E): H 9.367 9.367 9.288 0.079 RESID 313 (V): N 126.568 126.568 125.945 0.623 RESID 313 (V): H 9.181 9.181 8.176 1.005 RESID 314 (K): N 128.273 128.273 126.689 1.584 RESID 314 (K): H 9.095 9.095 8.649 0.446 RESID 315 (G): N 108.188 108.188 112.349 -4.161 RESID 315 (G): H 8.446 8.446 8.707 -0.261 RESID 316 (I): N 119.528 119.528 119.906 -0.378 RESID 316 (I): H 7.953 7.953 7.331 0.622 RESID 317 (K): N 127.180 127.180 127.574 -0.394 RESID 317 (K): H 8.210 8.210 8.436 -0.226 RESID 318 (D): N 122.691 122.691 127.116 -4.425 RESID 318 (D): H 8.422 8.422 8.519 -0.097 RESID 319 (V): N 120.583 120.583 123.555 -2.972 RESID 319 (V): H 8.223 8.223 8.170 0.053 RESID 320 (V): N 124.833 124.833 124.163 0.670 RESID 320 (V): H 8.361 8.361 8.251 0.110 RESID 321 (T): N 119.444 119.444 121.959 -2.515 RESID 321 (T): H 8.351 8.351 8.194 0.157 RESID 322 (Q): N 124.373 124.373 125.132 -0.759 RESID 322 (Q): H 8.458 8.458 8.337 0.121 RESID 324 (Q): N 121.431 121.431 121.251 0.180 RESID 324 (Q): H 8.539 8.539 8.320 0.219 N HA C CA CB H RESID 190 (Q): -1.851 ----- ----- ----- ----- 0.226 RESID 191 (T): -3.779 ----- ----- ----- ----- -0.137 RESID 192 (K): -3.524 ----- ----- ----- ----- 0.199 RESID 193 (H): -2.489 ----- ----- ----- ----- -0.214 RESID 194 (F): 0.476 ----- ----- ----- ----- -0.340 RESID 195 (T): -2.296 ----- ----- ----- ----- 0.291 RESID 196 (L): -1.525 ----- ----- ----- ----- 0.289 RESID 197 (K): -1.318 ----- ----- ----- ----- 0.344 RESID 198 (S): 0.415 ----- ----- ----- ----- 0.203 RESID 199 (D): -3.048 ----- ----- ----- ----- 1.414 RESID 200 (V): 0.413 ----- ----- ----- ----- -0.856 RESID 201 (L): -2.278 ----- ----- ----- ----- -0.294 RESID 202 (F): -1.447 ----- ----- ----- ----- 0.873 RESID 203 (N): -2.170 ----- ----- ----- ----- -0.196 RESID 204 (F): 1.589 ----- ----- ----- ----- -0.900 RESID 205 (N): -3.956 ----- ----- ----- ----- 0.702 RESID 208 (T): -1.852 ----- ----- ----- ----- -0.584 RESID 209 (L): 1.125 ----- ----- ----- ----- 0.310 RESID 210 (K): -0.126 ----- ----- ----- ----- 0.388 RESID 212 (E): 1.547 ----- ----- ----- ----- 1.194 RESID 213 (G): 1.760 ----- ----- ----- ----- -0.792 RESID 214 (Q): -0.517 ----- ----- ----- ----- -0.276 RESID 215 (A): -3.465 ----- ----- ----- ----- -0.714 RESID 216 (A): 0.315 ----- ----- ----- ----- -0.217 RESID 217 (L): 1.018 ----- ----- ----- ----- -0.146 RESID 218 (D): 2.984 ----- ----- ----- ----- 0.624 RESID 219 (Q): 0.206 ----- ----- ----- ----- -0.285 RESID 220 (L): 0.097 ----- ----- ----- ----- -0.147 RESID 221 (Y): -0.364 ----- ----- ----- ----- 0.852 RESID 222 (S): -1.748 ----- ----- ----- ----- -0.067 RESID 223 (Q): 0.436 ----- ----- ----- ----- 0.243 RESID 224 (L): 1.995 ----- ----- ----- ----- 0.388 RESID 225 (S): -4.329 ----- ----- ----- ----- -0.916 RESID 226 (N): 0.244 ----- ----- ----- ----- 0.577 RESID 227 (L): 3.689 ----- ----- ----- ----- 0.360 RESID 228 (D): 5.928 ----- ----- ----- ----- 0.295 RESID 230 (K): -0.190 ----- ----- ----- ----- 0.503 RESID 231 (D): 2.433 ----- ----- ----- ----- 0.857 RESID 232 (G): -0.255 ----- ----- ----- ----- 0.354 RESID 233 (S): 0.864 ----- ----- ----- ----- 1.256 RESID 234 (V): -6.662 ----- ----- ----- ----- 0.571 RESID 235 (V): 2.175 ----- ----- ----- ----- -0.426 RESID 236 (V): -0.639 ----- ----- ----- ----- -0.522 RESID 237 (L): 0.454 ----- ----- ----- ----- 1.272 RESID 238 (G): -1.015 ----- ----- ----- ----- 0.152 RESID 239 (Y): -0.241 ----- ----- ----- ----- 0.142 RESID 240 (T): -4.935 ----- ----- ----- ----- 0.416 RESID 241 (D): -5.795 ----- ----- ----- ----- -1.198 RESID 244 (G): 5.188 ----- ----- ----- ----- -0.010 RESID 245 (S): -0.574 ----- ----- ----- ----- 0.427 RESID 246 (D): -1.662 ----- ----- ----- ----- -0.128 RESID 247 (A): 0.090 ----- ----- ----- ----- 0.159 RESID 248 (Y): 0.420 ----- ----- ----- ----- -0.572 RESID 249 (N): 1.555 ----- ----- ----- ----- 0.377 RESID 250 (Q): 2.050 ----- ----- ----- ----- 0.422 RESID 251 (G): 0.277 ----- ----- ----- ----- -0.215 RESID 252 (L): 1.183 ----- ----- ----- ----- 0.511 RESID 253 (S): -0.473 ----- ----- ----- ----- 0.191 RESID 254 (E): 3.355 ----- ----- ----- ----- -0.677 RESID 255 (R): -1.239 ----- ----- ----- ----- -0.014 RESID 256 (R): 0.793 ----- ----- ----- ----- 0.363 RESID 257 (A): -0.292 ----- ----- ----- ----- -0.312 RESID 258 (Q): -1.705 ----- ----- ----- ----- -0.092 RESID 259 (S): 0.464 ----- ----- ----- ----- -0.201 RESID 260 (V): -0.558 ----- ----- ----- ----- -0.688 RESID 261 (V): -0.534 ----- ----- ----- ----- 0.072 RESID 262 (D): -1.335 ----- ----- ----- ----- 0.538 RESID 263 (Y): 1.110 ----- ----- ----- ----- 0.222 RESID 264 (L): 0.638 ----- ----- ----- ----- 0.530 RESID 265 (I): 2.888 ----- ----- ----- ----- 0.519 RESID 266 (S): 3.295 ----- ----- ----- ----- -0.032 RESID 267 (K): -0.335 ----- ----- ----- ----- 0.167 RESID 268 (G): -4.604 ----- ----- ----- ----- -0.652 RESID 269 (I): 3.413 ----- ----- ----- ----- 0.468 RESID 271 (A): -0.089 ----- ----- ----- ----- 0.187 RESID 272 (D): -4.313 ----- ----- ----- ----- 0.292 RESID 273 (K): -1.088 ----- ----- ----- ----- 0.199 RESID 274 (I): 4.348 ----- ----- ----- ----- 0.054 RESID 275 (S): 3.686 ----- ----- ----- ----- -0.384 RESID 276 (A): -5.798 ----- ----- ----- ----- 0.073 RESID 277 (R): -2.572 ----- ----- ----- ----- 0.428 RESID 278 (G): 0.623 ----- ----- ----- ----- 0.635 RESID 279 (M): -1.149 ----- ----- ----- ----- 1.085 RESID 280 (G): 3.995 ----- ----- ----- ----- 0.433 RESID 281 (E): 1.916 ----- ----- ----- ----- 0.521 RESID 282 (S): 0.479 ----- ----- ----- ----- -0.289 RESID 283 (N): -3.697 ----- ----- ----- ----- 1.174 RESID 285 (V): 3.029 ----- ----- ----- ----- 0.300 RESID 286 (T): -0.604 ----- ----- ----- ----- 2.042 RESID 287 (G): 1.338 ----- ----- ----- ----- -1.437 RESID 288 (N): 8.534 ----- ----- ----- ----- 1.436 RESID 289 (T): -4.794 ----- ----- ----- ----- 0.049 RESID 290 (C): -2.192 ----- ----- ----- ----- 0.547 RESID 291 (D): -0.700 ----- ----- ----- ----- 0.932 RESID 292 (N): 5.346 ----- ----- ----- ----- 0.417 RESID 293 (V): 2.259 ----- ----- ----- ----- -0.062 RESID 294 (K): 0.797 ----- ----- ----- ----- -0.104 RESID 295 (Q): 0.090 ----- ----- ----- ----- -0.196 RESID 296 (R): -0.350 ----- ----- ----- ----- -0.336 RESID 297 (A): -1.686 ----- ----- ----- ----- 0.179 RESID 298 (A): -2.041 ----- ----- ----- ----- -1.091 RESID 299 (L): 4.748 ----- ----- ----- ----- 0.547 RESID 300 (I): 1.360 ----- ----- ----- ----- -0.062 RESID 301 (D): 1.310 ----- ----- ----- ----- -0.370 RESID 302 (C): 4.352 ----- ----- ----- ----- 0.703 RESID 303 (L): -4.935 ----- ----- ----- ----- -0.193 RESID 304 (A): -1.244 ----- ----- ----- ----- -0.337 RESID 306 (D): -4.693 ----- ----- ----- ----- 0.422 RESID 307 (R): -2.050 ----- ----- ----- ----- -0.096 RESID 308 (R): 3.317 ----- ----- ----- ----- -0.803 RESID 309 (V): -4.178 ----- ----- ----- ----- 0.364 RESID 310 (E): -3.779 ----- ----- ----- ----- 1.237 RESID 311 (I): -4.076 ----- ----- ----- ----- 0.356 RESID 312 (E): -2.004 ----- ----- ----- ----- 0.079 RESID 313 (V): 0.623 ----- ----- ----- ----- 1.005 RESID 314 (K): 1.584 ----- ----- ----- ----- 0.446 RESID 315 (G): -4.161 ----- ----- ----- ----- -0.261 RESID 316 (I): -0.378 ----- ----- ----- ----- 0.622 RESID 317 (K): -0.394 ----- ----- ----- ----- -0.226 RESID 318 (D): -4.425 ----- ----- ----- ----- -0.097 RESID 319 (V): -2.972 ----- ----- ----- ----- 0.053 RESID 320 (V): 0.670 ----- ----- ----- ----- 0.110 RESID 321 (T): -2.515 ----- ----- ----- ----- 0.157 RESID 322 (Q): -0.759 ----- ----- ----- ----- 0.121 RESID 324 (Q): 0.180 ----- ----- ----- ----- 0.219 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 126 Average Difference: 0.277 +/- 2.705 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.587 ppm Count: 126 Average Difference: -0.152 +/- 0.569 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 120.552 0.779 RESID 189 (V): H 8.262 8.262 8.009 0.253 RESID 190 (Q): N 124.616 124.616 124.764 -0.148 RESID 190 (Q): H 8.794 8.794 8.732 0.062 RESID 191 (T): N 116.998 116.998 120.342 -3.344 RESID 191 (T): H 8.325 8.325 8.075 0.250 RESID 192 (K): N 124.172 124.172 127.921 -3.749 RESID 192 (K): H 9.005 9.005 9.020 -0.015 RESID 193 (H): N 120.545 120.545 124.555 -4.010 RESID 193 (H): H 8.314 8.314 8.237 0.077 RESID 194 (F): N 122.258 122.258 122.746 -0.488 RESID 194 (F): H 9.093 9.093 9.372 -0.279 RESID 195 (T): N 118.977 118.977 121.545 -2.568 RESID 195 (T): H 8.943 8.943 8.702 0.241 RESID 196 (L): N 127.633 127.633 130.788 -3.155 RESID 196 (L): H 9.382 9.382 8.965 0.417 RESID 197 (K): N 122.163 122.163 124.647 -2.484 RESID 197 (K): H 8.893 8.893 8.587 0.306 RESID 198 (S): N 123.132 123.132 120.541 2.591 RESID 198 (S): H 8.641 8.641 8.546 0.095 RESID 199 (D): N 118.369 118.369 120.118 -1.749 RESID 199 (D): H 9.135 9.135 8.457 0.678 RESID 200 (V): N 116.774 116.774 119.463 -2.689 RESID 200 (V): H 6.855 6.855 7.249 -0.394 RESID 201 (L): N 115.293 115.293 117.347 -2.054 RESID 201 (L): H 6.924 6.924 7.098 -0.174 RESID 202 (F): N 111.272 111.272 112.426 -1.154 RESID 202 (F): H 7.778 7.778 6.940 0.838 RESID 203 (N): N 119.638 119.638 118.081 1.557 RESID 203 (N): H 8.508 8.508 8.631 -0.123 RESID 204 (F): N 120.488 120.488 119.005 1.483 RESID 204 (F): H 7.482 7.482 8.225 -0.743 RESID 205 (N): N 114.473 114.473 118.365 -3.892 RESID 205 (N): H 8.622 8.622 8.081 0.541 RESID 208 (T): N 109.984 109.984 112.042 -2.058 RESID 208 (T): H 7.197 7.197 7.919 -0.722 RESID 209 (L): N 124.628 124.628 124.724 -0.096 RESID 209 (L): H 8.874 8.874 8.472 0.402 RESID 210 (K): N 123.663 123.663 123.260 0.403 RESID 210 (K): H 8.481 8.481 7.995 0.486 RESID 212 (E): N 118.009 118.009 116.977 1.032 RESID 212 (E): H 10.086 10.086 8.834 1.252 RESID 213 (G): N 110.379 110.379 107.788 2.591 RESID 213 (G): H 7.619 7.619 8.272 -0.653 RESID 214 (Q): N 121.362 121.362 122.018 -0.656 RESID 214 (Q): H 7.815 7.815 7.992 -0.177 RESID 215 (A): N 118.897 118.897 122.262 -3.365 RESID 215 (A): H 7.831 7.831 8.216 -0.385 RESID 216 (A): N 120.925 120.925 120.841 0.084 RESID 216 (A): H 7.528 7.528 7.682 -0.154 RESID 217 (L): N 119.535 119.535 119.017 0.518 RESID 217 (L): H 7.930 7.930 8.098 -0.168 RESID 218 (D): N 123.523 123.523 119.800 3.723 RESID 218 (D): H 9.000 9.000 8.126 0.874 RESID 219 (Q): N 119.786 119.786 119.215 0.571 RESID 219 (Q): H 7.715 7.715 7.700 0.015 RESID 220 (L): N 121.571 121.571 120.619 0.952 RESID 220 (L): H 7.750 7.750 8.129 -0.379 RESID 221 (Y): N 119.360 119.360 119.836 -0.476 RESID 221 (Y): H 8.841 8.841 8.175 0.666 RESID 222 (S): N 113.313 113.313 115.400 -2.087 RESID 222 (S): H 7.811 7.811 8.063 -0.252 RESID 223 (Q): N 118.639 118.639 118.764 -0.125 RESID 223 (Q): H 7.670 7.670 7.550 0.120 RESID 224 (L): N 117.925 117.925 117.706 0.219 RESID 224 (L): H 7.578 7.578 7.285 0.293 RESID 225 (S): N 112.354 112.354 115.900 -3.546 RESID 225 (S): H 7.193 7.193 8.145 -0.952 RESID 226 (N): N 119.790 119.790 119.273 0.517 RESID 226 (N): H 8.240 8.240 7.591 0.649 RESID 227 (L): N 121.369 121.369 118.168 3.201 RESID 227 (L): H 7.523 7.523 7.137 0.386 RESID 228 (D): N 127.654 127.654 120.907 6.747 RESID 228 (D): H 8.908 8.908 8.208 0.700 RESID 230 (K): N 118.263 118.263 118.665 -0.402 RESID 230 (K): H 8.212 8.212 8.278 -0.066 RESID 231 (D): N 117.200 117.200 115.199 2.001 RESID 231 (D): H 8.521 8.521 7.816 0.705 RESID 232 (G): N 109.151 109.151 109.671 -0.520 RESID 232 (G): H 8.007 8.007 7.774 0.233 RESID 233 (S): N 116.106 116.106 115.277 0.829 RESID 233 (S): H 8.668 8.668 7.451 1.217 RESID 234 (V): N 121.897 121.897 128.668 -6.771 RESID 234 (V): H 9.039 9.039 8.324 0.715 RESID 235 (V): N 129.796 129.796 127.861 1.935 RESID 235 (V): H 9.227 9.227 8.664 0.563 RESID 236 (V): N 127.617 127.617 128.389 -0.772 RESID 236 (V): H 8.820 8.820 9.313 -0.493 RESID 237 (L): N 127.719 127.719 128.353 -0.634 RESID 237 (L): H 9.732 9.732 8.433 1.299 RESID 238 (G): N 108.192 108.192 112.103 -3.911 RESID 238 (G): H 8.608 8.608 8.828 -0.220 RESID 239 (Y): N 122.266 122.266 124.149 -1.883 RESID 239 (Y): H 8.546 8.546 8.178 0.368 RESID 240 (T): N 112.806 112.806 119.300 -6.494 RESID 240 (T): H 8.735 8.735 8.186 0.549 RESID 241 (D): N 114.484 114.484 119.276 -4.792 RESID 241 (D): H 7.098 7.098 8.377 -1.279 RESID 244 (G): N 114.651 114.651 109.047 5.604 RESID 244 (G): H 8.556 8.556 8.338 0.218 RESID 245 (S): N 115.483 115.483 115.402 0.081 RESID 245 (S): H 8.386 8.386 7.761 0.625 RESID 246 (D): N 125.775 125.775 129.597 -3.822 RESID 246 (D): H 8.843 8.843 8.895 -0.052 RESID 247 (A): N 122.858 122.858 122.562 0.296 RESID 247 (A): H 8.493 8.493 8.290 0.203 RESID 248 (Y): N 120.739 120.739 120.153 0.586 RESID 248 (Y): H 7.837 7.837 7.834 0.003 RESID 249 (N): N 119.607 119.607 117.490 2.117 RESID 249 (N): H 8.653 8.653 8.166 0.487 RESID 250 (Q): N 122.604 122.604 121.011 1.593 RESID 250 (Q): H 8.697 8.697 8.342 0.355 RESID 251 (G): N 108.054 108.054 107.741 0.313 RESID 251 (G): H 7.806 7.806 8.250 -0.444 RESID 252 (L): N 122.869 122.869 121.618 1.251 RESID 252 (L): H 8.289 8.289 7.659 0.630 RESID 253 (S): N 114.363 114.363 115.738 -1.375 RESID 253 (S): H 8.476 8.476 8.515 -0.039 RESID 254 (E): N 125.148 125.148 121.589 3.559 RESID 254 (E): H 7.619 7.619 8.179 -0.560 RESID 255 (R): N 118.707 118.707 119.782 -1.075 RESID 255 (R): H 8.113 8.113 7.943 0.170 RESID 256 (R): N 119.645 119.645 119.033 0.612 RESID 256 (R): H 8.521 8.521 8.104 0.417 RESID 257 (A): N 121.005 121.005 120.864 0.141 RESID 257 (A): H 7.900 7.900 8.194 -0.294 RESID 258 (Q): N 117.150 117.150 118.834 -1.684 RESID 258 (Q): H 8.503 8.503 8.615 -0.112 RESID 259 (S): N 116.383 116.383 116.877 -0.494 RESID 259 (S): H 8.365 8.365 8.551 -0.186 RESID 260 (V): N 121.286 121.286 122.543 -1.257 RESID 260 (V): H 7.644 7.644 8.719 -1.075 RESID 261 (V): N 120.921 120.921 120.631 0.290 RESID 261 (V): H 8.116 8.116 8.039 0.077 RESID 262 (D): N 119.045 119.045 119.936 -0.891 RESID 262 (D): H 9.281 9.281 8.653 0.628 RESID 263 (Y): N 121.715 121.715 120.431 1.284 RESID 263 (Y): H 7.997 7.997 7.607 0.390 RESID 264 (L): N 120.621 120.621 119.394 1.227 RESID 264 (L): H 8.541 8.541 7.976 0.565 RESID 265 (I): N 122.604 122.604 119.119 3.485 RESID 265 (I): H 9.108 9.108 7.913 1.195 RESID 266 (S): N 118.909 118.909 116.852 2.057 RESID 266 (S): H 7.845 7.845 7.773 0.072 RESID 267 (K): N 119.433 119.433 119.750 -0.317 RESID 267 (K): H 7.156 7.156 7.601 -0.445 RESID 268 (G): N 102.890 102.890 106.396 -3.506 RESID 268 (G): H 7.367 7.367 8.007 -0.640 RESID 269 (I): N 125.099 125.099 123.607 1.492 RESID 269 (I): H 8.056 8.056 7.451 0.605 RESID 271 (A): N 125.137 125.137 126.252 -1.115 RESID 271 (A): H 8.715 8.715 8.617 0.098 RESID 272 (D): N 110.817 110.817 115.323 -4.506 RESID 272 (D): H 8.482 8.482 8.343 0.139 RESID 273 (K): N 117.412 117.412 118.711 -1.299 RESID 273 (K): H 7.887 7.887 7.682 0.205 RESID 274 (I): N 116.649 116.649 112.458 4.191 RESID 274 (I): H 7.339 7.339 7.272 0.067 RESID 275 (S): N 118.157 118.157 114.139 4.018 RESID 275 (S): H 7.936 7.936 8.364 -0.428 RESID 276 (A): N 123.086 123.086 128.171 -5.085 RESID 276 (A): H 8.679 8.679 8.634 0.045 RESID 277 (R): N 119.691 119.691 122.068 -2.377 RESID 277 (R): H 9.013 9.013 8.529 0.484 RESID 278 (G): N 112.485 112.485 111.092 1.393 RESID 278 (G): H 9.350 9.350 8.694 0.656 RESID 279 (M): N 123.602 123.602 121.566 2.036 RESID 279 (M): H 8.917 8.917 7.619 1.298 RESID 280 (G): N 110.641 110.641 108.924 1.717 RESID 280 (G): H 8.711 8.711 7.620 1.091 RESID 281 (E): N 122.478 122.478 120.467 2.011 RESID 281 (E): H 8.661 8.661 7.887 0.774 RESID 282 (S): N 117.410 117.410 117.412 -0.002 RESID 282 (S): H 7.902 7.902 8.163 -0.261 RESID 283 (N): N 114.298 114.298 117.341 -3.043 RESID 283 (N): H 8.998 8.998 8.121 0.877 RESID 285 (V): N 124.829 124.829 122.887 1.942 RESID 285 (V): H 8.518 8.518 8.126 0.392 RESID 286 (T): N 113.159 113.159 113.824 -0.665 RESID 286 (T): H 10.189 10.189 8.278 1.911 RESID 287 (G): N 110.132 110.132 108.207 1.925 RESID 287 (G): H 7.312 7.312 8.607 -1.295 RESID 288 (N): N 126.937 126.937 118.263 8.674 RESID 288 (N): H 9.098 9.098 7.661 1.437 RESID 289 (T): N 115.267 115.267 118.930 -3.663 RESID 289 (T): H 8.611 8.611 8.218 0.393 RESID 290 (C): N 117.405 117.405 119.310 -1.905 RESID 290 (C): H 8.551 8.551 8.059 0.492 RESID 291 (D): N 122.053 122.053 123.029 -0.976 RESID 291 (D): H 8.687 8.687 8.325 0.362 RESID 292 (N): N 121.647 121.647 118.352 3.295 RESID 292 (N): H 8.755 8.755 8.543 0.212 RESID 293 (V): N 122.778 122.778 119.243 3.535 RESID 293 (V): H 7.398 7.398 7.488 -0.090 RESID 294 (K): N 125.245 125.245 124.761 0.484 RESID 294 (K): H 8.385 8.385 8.441 -0.056 RESID 295 (Q): N 120.298 120.298 120.349 -0.051 RESID 295 (Q): H 7.778 7.778 7.969 -0.191 RESID 296 (R): N 126.561 126.561 126.151 0.410 RESID 296 (R): H 8.793 8.793 9.065 -0.272 RESID 297 (A): N 119.550 119.550 121.401 -1.851 RESID 297 (A): H 8.687 8.687 8.515 0.172 RESID 298 (A): N 119.106 119.106 120.271 -1.165 RESID 298 (A): H 7.075 7.075 8.442 -1.367 RESID 299 (L): N 124.787 124.787 119.882 4.905 RESID 299 (L): H 8.705 8.705 7.906 0.799 RESID 300 (I): N 119.258 119.258 117.481 1.777 RESID 300 (I): H 8.318 8.318 8.219 0.099 RESID 301 (D): N 119.186 119.186 118.492 0.694 RESID 301 (D): H 7.489 7.489 7.728 -0.239 RESID 302 (C): N 122.732 122.732 118.236 4.496 RESID 302 (C): H 8.463 8.463 7.902 0.561 RESID 303 (L): N 114.848 114.848 119.963 -5.115 RESID 303 (L): H 8.087 8.087 7.895 0.192 RESID 304 (A): N 122.942 122.942 124.584 -1.642 RESID 304 (A): H 7.335 7.335 7.488 -0.153 RESID 306 (D): N 112.399 112.399 116.831 -4.432 RESID 306 (D): H 8.061 8.061 7.718 0.343 RESID 307 (R): N 117.200 117.200 120.804 -3.604 RESID 307 (R): H 7.577 7.577 7.697 -0.120 RESID 308 (R): N 124.332 124.332 121.475 2.857 RESID 308 (R): H 7.753 7.753 8.567 -0.814 RESID 309 (V): N 118.897 118.897 123.336 -4.439 RESID 309 (V): H 9.020 9.020 8.772 0.248 RESID 310 (E): N 125.678 125.678 128.685 -3.007 RESID 310 (E): H 9.652 9.652 9.252 0.400 RESID 311 (I): N 122.760 122.760 126.473 -3.713 RESID 311 (I): H 9.405 9.405 8.997 0.408 RESID 312 (E): N 127.936 127.936 129.649 -1.713 RESID 312 (E): H 9.367 9.367 9.088 0.279 RESID 313 (V): N 126.568 126.568 127.518 -0.950 RESID 313 (V): H 9.181 9.181 8.488 0.693 RESID 314 (K): N 128.273 128.273 127.750 0.523 RESID 314 (K): H 9.095 9.095 8.709 0.386 RESID 315 (G): N 108.188 108.188 114.187 -5.999 RESID 315 (G): H 8.446 8.446 8.327 0.119 RESID 316 (I): N 119.528 119.528 117.878 1.650 RESID 316 (I): H 7.953 7.953 7.170 0.783 RESID 317 (K): N 127.180 127.180 122.540 4.640 RESID 317 (K): H 8.210 8.210 8.501 -0.291 RESID 318 (D): N 122.691 122.691 118.042 4.649 RESID 318 (D): H 8.422 8.422 8.202 0.220 RESID 319 (V): N 120.583 120.583 120.823 -0.240 RESID 319 (V): H 8.223 8.223 8.113 0.110 RESID 320 (V): N 124.833 124.833 126.288 -1.455 RESID 320 (V): H 8.361 8.361 8.186 0.175 RESID 321 (T): N 119.444 119.444 120.536 -1.092 RESID 321 (T): H 8.351 8.351 8.191 0.160 RESID 322 (Q): N 124.373 124.373 126.984 -2.611 RESID 322 (Q): H 8.458 8.458 8.535 -0.077 RESID 324 (Q): N 121.431 121.431 120.307 1.124 RESID 324 (Q): H 8.539 8.539 8.188 0.351 N HA C CA CB H RESID 190 (Q): -0.148 ----- ----- ----- ----- 0.062 RESID 191 (T): -3.344 ----- ----- ----- ----- 0.250 RESID 192 (K): -3.749 ----- ----- ----- ----- -0.015 RESID 193 (H): -4.010 ----- ----- ----- ----- 0.077 RESID 194 (F): -0.488 ----- ----- ----- ----- -0.279 RESID 195 (T): -2.568 ----- ----- ----- ----- 0.241 RESID 196 (L): -3.155 ----- ----- ----- ----- 0.417 RESID 197 (K): -2.484 ----- ----- ----- ----- 0.306 RESID 198 (S): 2.591 ----- ----- ----- ----- 0.095 RESID 199 (D): -1.749 ----- ----- ----- ----- 0.678 RESID 200 (V): -2.689 ----- ----- ----- ----- -0.394 RESID 201 (L): -2.054 ----- ----- ----- ----- -0.174 RESID 202 (F): -1.154 ----- ----- ----- ----- 0.838 RESID 203 (N): 1.557 ----- ----- ----- ----- -0.123 RESID 204 (F): 1.483 ----- ----- ----- ----- -0.743 RESID 205 (N): -3.892 ----- ----- ----- ----- 0.541 RESID 208 (T): -2.058 ----- ----- ----- ----- -0.722 RESID 209 (L): -0.096 ----- ----- ----- ----- 0.402 RESID 210 (K): 0.403 ----- ----- ----- ----- 0.486 RESID 212 (E): 1.032 ----- ----- ----- ----- 1.252 RESID 213 (G): 2.591 ----- ----- ----- ----- -0.653 RESID 214 (Q): -0.656 ----- ----- ----- ----- -0.177 RESID 215 (A): -3.365 ----- ----- ----- ----- -0.385 RESID 216 (A): 0.084 ----- ----- ----- ----- -0.154 RESID 217 (L): 0.518 ----- ----- ----- ----- -0.168 RESID 218 (D): 3.723 ----- ----- ----- ----- 0.874 RESID 219 (Q): 0.571 ----- ----- ----- ----- 0.015 RESID 220 (L): 0.952 ----- ----- ----- ----- -0.379 RESID 221 (Y): -0.476 ----- ----- ----- ----- 0.666 RESID 222 (S): -2.087 ----- ----- ----- ----- -0.252 RESID 223 (Q): -0.125 ----- ----- ----- ----- 0.120 RESID 224 (L): 0.219 ----- ----- ----- ----- 0.293 RESID 225 (S): -3.546 ----- ----- ----- ----- -0.952 RESID 226 (N): 0.517 ----- ----- ----- ----- 0.649 RESID 227 (L): 3.201 ----- ----- ----- ----- 0.386 RESID 228 (D): 6.747 ----- ----- ----- ----- 0.700 RESID 230 (K): -0.402 ----- ----- ----- ----- -0.066 RESID 231 (D): 2.001 ----- ----- ----- ----- 0.705 RESID 232 (G): -0.520 ----- ----- ----- ----- 0.233 RESID 233 (S): 0.829 ----- ----- ----- ----- 1.217 RESID 234 (V): -6.771 ----- ----- ----- ----- 0.715 RESID 235 (V): 1.935 ----- ----- ----- ----- 0.563 RESID 236 (V): -0.772 ----- ----- ----- ----- -0.493 RESID 237 (L): -0.634 ----- ----- ----- ----- 1.299 RESID 238 (G): -3.911 ----- ----- ----- ----- -0.220 RESID 239 (Y): -1.883 ----- ----- ----- ----- 0.368 RESID 240 (T): -6.494 ----- ----- ----- ----- 0.549 RESID 241 (D): -4.792 ----- ----- ----- ----- -1.279 RESID 244 (G): 5.604 ----- ----- ----- ----- 0.218 RESID 245 (S): 0.081 ----- ----- ----- ----- 0.625 RESID 246 (D): -3.822 ----- ----- ----- ----- -0.052 RESID 247 (A): 0.296 ----- ----- ----- ----- 0.203 RESID 248 (Y): 0.586 ----- ----- ----- ----- 0.003 RESID 249 (N): 2.117 ----- ----- ----- ----- 0.487 RESID 250 (Q): 1.593 ----- ----- ----- ----- 0.355 RESID 251 (G): 0.313 ----- ----- ----- ----- -0.444 RESID 252 (L): 1.251 ----- ----- ----- ----- 0.630 RESID 253 (S): -1.375 ----- ----- ----- ----- -0.039 RESID 254 (E): 3.559 ----- ----- ----- ----- -0.560 RESID 255 (R): -1.075 ----- ----- ----- ----- 0.170 RESID 256 (R): 0.612 ----- ----- ----- ----- 0.417 RESID 257 (A): 0.141 ----- ----- ----- ----- -0.294 RESID 258 (Q): -1.684 ----- ----- ----- ----- -0.112 RESID 259 (S): -0.494 ----- ----- ----- ----- -0.186 RESID 260 (V): -1.257 ----- ----- ----- ----- -1.075 RESID 261 (V): 0.290 ----- ----- ----- ----- 0.077 RESID 262 (D): -0.891 ----- ----- ----- ----- 0.628 RESID 263 (Y): 1.284 ----- ----- ----- ----- 0.390 RESID 264 (L): 1.227 ----- ----- ----- ----- 0.565 RESID 265 (I): 3.485 ----- ----- ----- ----- 1.195 RESID 266 (S): 2.057 ----- ----- ----- ----- 0.072 RESID 267 (K): -0.317 ----- ----- ----- ----- -0.445 RESID 268 (G): -3.506 ----- ----- ----- ----- -0.640 RESID 269 (I): 1.492 ----- ----- ----- ----- 0.605 RESID 271 (A): -1.115 ----- ----- ----- ----- 0.098 RESID 272 (D): -4.506 ----- ----- ----- ----- 0.139 RESID 273 (K): -1.299 ----- ----- ----- ----- 0.205 RESID 274 (I): 4.191 ----- ----- ----- ----- 0.067 RESID 275 (S): 4.018 ----- ----- ----- ----- -0.428 RESID 276 (A): -5.085 ----- ----- ----- ----- 0.045 RESID 277 (R): -2.377 ----- ----- ----- ----- 0.484 RESID 278 (G): 1.393 ----- ----- ----- ----- 0.656 RESID 279 (M): 2.036 ----- ----- ----- ----- 1.298 RESID 280 (G): 1.717 ----- ----- ----- ----- 1.091 RESID 281 (E): 2.011 ----- ----- ----- ----- 0.774 RESID 282 (S): -0.002 ----- ----- ----- ----- -0.261 RESID 283 (N): -3.043 ----- ----- ----- ----- 0.877 RESID 285 (V): 1.942 ----- ----- ----- ----- 0.392 RESID 286 (T): -0.665 ----- ----- ----- ----- 1.911 RESID 287 (G): 1.925 ----- ----- ----- ----- -1.295 RESID 288 (N): 8.674 ----- ----- ----- ----- 1.437 RESID 289 (T): -3.663 ----- ----- ----- ----- 0.393 RESID 290 (C): -1.905 ----- ----- ----- ----- 0.492 RESID 291 (D): -0.976 ----- ----- ----- ----- 0.362 RESID 292 (N): 3.295 ----- ----- ----- ----- 0.212 RESID 293 (V): 3.535 ----- ----- ----- ----- -0.090 RESID 294 (K): 0.484 ----- ----- ----- ----- -0.056 RESID 295 (Q): -0.051 ----- ----- ----- ----- -0.191 RESID 296 (R): 0.410 ----- ----- ----- ----- -0.272 RESID 297 (A): -1.851 ----- ----- ----- ----- 0.172 RESID 298 (A): -1.165 ----- ----- ----- ----- -1.367 RESID 299 (L): 4.905 ----- ----- ----- ----- 0.799 RESID 300 (I): 1.777 ----- ----- ----- ----- 0.099 RESID 301 (D): 0.694 ----- ----- ----- ----- -0.239 RESID 302 (C): 4.496 ----- ----- ----- ----- 0.561 RESID 303 (L): -5.115 ----- ----- ----- ----- 0.192 RESID 304 (A): -1.642 ----- ----- ----- ----- -0.153 RESID 306 (D): -4.432 ----- ----- ----- ----- 0.343 RESID 307 (R): -3.604 ----- ----- ----- ----- -0.120 RESID 308 (R): 2.857 ----- ----- ----- ----- -0.814 RESID 309 (V): -4.439 ----- ----- ----- ----- 0.248 RESID 310 (E): -3.007 ----- ----- ----- ----- 0.400 RESID 311 (I): -3.713 ----- ----- ----- ----- 0.408 RESID 312 (E): -1.713 ----- ----- ----- ----- 0.279 RESID 313 (V): -0.950 ----- ----- ----- ----- 0.693 RESID 314 (K): 0.523 ----- ----- ----- ----- 0.386 RESID 315 (G): -5.999 ----- ----- ----- ----- 0.119 RESID 316 (I): 1.650 ----- ----- ----- ----- 0.783 RESID 317 (K): 4.640 ----- ----- ----- ----- -0.291 RESID 318 (D): 4.649 ----- ----- ----- ----- 0.220 RESID 319 (V): -0.240 ----- ----- ----- ----- 0.110 RESID 320 (V): -1.455 ----- ----- ----- ----- 0.175 RESID 321 (T): -1.092 ----- ----- ----- ----- 0.160 RESID 322 (Q): -2.611 ----- ----- ----- ----- -0.077 RESID 324 (Q): 1.124 ----- ----- ----- ----- 0.351 DATA CS_STAT_INFO N RMS: 2.772 ppm Count: 126 Average Difference: 0.250 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.578 ppm Count: 126 Average Difference: -0.176 +/- 0.553 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 122.928 -1.597 RESID 189 (V): H 8.262 8.262 8.157 0.105 RESID 190 (Q): N 124.616 124.616 122.070 2.546 RESID 190 (Q): H 8.794 8.794 8.681 0.113 RESID 191 (T): N 116.998 116.998 121.494 -4.496 RESID 191 (T): H 8.325 8.325 8.226 0.099 RESID 192 (K): N 124.172 124.172 126.343 -2.171 RESID 192 (K): H 9.005 9.005 8.882 0.123 RESID 193 (H): N 120.545 120.545 118.262 2.283 RESID 193 (H): H 8.314 8.314 8.148 0.166 RESID 194 (F): N 122.258 122.258 124.740 -2.482 RESID 194 (F): H 9.093 9.093 9.000 0.093 RESID 195 (T): N 118.977 118.977 121.166 -2.189 RESID 195 (T): H 8.943 8.943 8.673 0.270 RESID 196 (L): N 127.633 127.633 130.851 -3.218 RESID 196 (L): H 9.382 9.382 8.844 0.538 RESID 197 (K): N 122.163 122.163 124.471 -2.308 RESID 197 (K): H 8.893 8.893 8.542 0.351 RESID 198 (S): N 123.132 123.132 117.852 5.280 RESID 198 (S): H 8.641 8.641 8.525 0.116 RESID 199 (D): N 118.369 118.369 121.714 -3.345 RESID 199 (D): H 9.135 9.135 8.389 0.746 RESID 200 (V): N 116.774 116.774 117.987 -1.213 RESID 200 (V): H 6.855 6.855 7.474 -0.619 RESID 201 (L): N 115.293 115.293 116.246 -0.953 RESID 201 (L): H 6.924 6.924 7.102 -0.178 RESID 202 (F): N 111.272 111.272 112.553 -1.281 RESID 202 (F): H 7.778 7.778 7.022 0.756 RESID 203 (N): N 119.638 119.638 121.304 -1.666 RESID 203 (N): H 8.508 8.508 8.675 -0.167 RESID 204 (F): N 120.488 120.488 120.241 0.247 RESID 204 (F): H 7.482 7.482 8.545 -1.063 RESID 205 (N): N 114.473 114.473 117.179 -2.706 RESID 205 (N): H 8.622 8.622 7.930 0.692 RESID 208 (T): N 109.984 109.984 112.317 -2.333 RESID 208 (T): H 7.197 7.197 7.604 -0.407 RESID 209 (L): N 124.628 124.628 124.294 0.334 RESID 209 (L): H 8.874 8.874 8.303 0.571 RESID 210 (K): N 123.663 123.663 124.938 -1.275 RESID 210 (K): H 8.481 8.481 8.151 0.330 RESID 212 (E): N 118.009 118.009 116.363 1.646 RESID 212 (E): H 10.086 10.086 8.899 1.187 RESID 213 (G): N 110.379 110.379 108.669 1.710 RESID 213 (G): H 7.619 7.619 8.368 -0.749 RESID 214 (Q): N 121.362 121.362 122.155 -0.793 RESID 214 (Q): H 7.815 7.815 8.045 -0.230 RESID 215 (A): N 118.897 118.897 122.277 -3.380 RESID 215 (A): H 7.831 7.831 8.414 -0.583 RESID 216 (A): N 120.925 120.925 121.067 -0.142 RESID 216 (A): H 7.528 7.528 7.644 -0.116 RESID 217 (L): N 119.535 119.535 119.018 0.517 RESID 217 (L): H 7.930 7.930 8.241 -0.311 RESID 218 (D): N 123.523 123.523 120.211 3.312 RESID 218 (D): H 9.000 9.000 8.309 0.691 RESID 219 (Q): N 119.786 119.786 119.293 0.493 RESID 219 (Q): H 7.715 7.715 7.770 -0.055 RESID 220 (L): N 121.571 121.571 120.824 0.747 RESID 220 (L): H 7.750 7.750 8.214 -0.464 RESID 221 (Y): N 119.360 119.360 119.640 -0.280 RESID 221 (Y): H 8.841 8.841 7.978 0.863 RESID 222 (S): N 113.313 113.313 114.257 -0.944 RESID 222 (S): H 7.811 7.811 7.929 -0.118 RESID 223 (Q): N 118.639 118.639 120.038 -1.399 RESID 223 (Q): H 7.670 7.670 7.681 -0.011 RESID 224 (L): N 117.925 117.925 115.305 2.620 RESID 224 (L): H 7.578 7.578 7.220 0.358 RESID 225 (S): N 112.354 112.354 117.115 -4.761 RESID 225 (S): H 7.193 7.193 8.183 -0.990 RESID 226 (N): N 119.790 119.790 118.687 1.103 RESID 226 (N): H 8.240 8.240 7.610 0.630 RESID 227 (L): N 121.369 121.369 118.853 2.516 RESID 227 (L): H 7.523 7.523 7.143 0.380 RESID 228 (D): N 127.654 127.654 121.035 6.619 RESID 228 (D): H 8.908 8.908 8.387 0.521 RESID 230 (K): N 118.263 118.263 118.703 -0.440 RESID 230 (K): H 8.212 8.212 8.276 -0.064 RESID 231 (D): N 117.200 117.200 115.926 1.274 RESID 231 (D): H 8.521 8.521 7.982 0.539 RESID 232 (G): N 109.151 109.151 109.972 -0.821 RESID 232 (G): H 8.007 8.007 7.902 0.105 RESID 233 (S): N 116.106 116.106 115.484 0.622 RESID 233 (S): H 8.668 8.668 7.459 1.209 RESID 234 (V): N 121.897 121.897 128.710 -6.813 RESID 234 (V): H 9.039 9.039 8.351 0.688 RESID 235 (V): N 129.796 129.796 127.533 2.263 RESID 235 (V): H 9.227 9.227 8.273 0.954 RESID 236 (V): N 127.617 127.617 128.346 -0.729 RESID 236 (V): H 8.820 8.820 9.340 -0.520 RESID 237 (L): N 127.719 127.719 127.328 0.391 RESID 237 (L): H 9.732 9.732 8.627 1.105 RESID 238 (G): N 108.192 108.192 109.510 -1.318 RESID 238 (G): H 8.608 8.608 8.596 0.012 RESID 239 (Y): N 122.266 122.266 121.769 0.497 RESID 239 (Y): H 8.546 8.546 8.632 -0.086 RESID 240 (T): N 112.806 112.806 117.972 -5.166 RESID 240 (T): H 8.735 8.735 8.287 0.448 RESID 241 (D): N 114.484 114.484 120.601 -6.117 RESID 241 (D): H 7.098 7.098 8.376 -1.278 RESID 244 (G): N 114.651 114.651 110.076 4.575 RESID 244 (G): H 8.556 8.556 8.361 0.195 RESID 245 (S): N 115.483 115.483 114.068 1.415 RESID 245 (S): H 8.386 8.386 7.707 0.679 RESID 246 (D): N 125.775 125.775 127.554 -1.779 RESID 246 (D): H 8.843 8.843 9.028 -0.185 RESID 247 (A): N 122.858 122.858 121.020 1.838 RESID 247 (A): H 8.493 8.493 8.228 0.265 RESID 248 (Y): N 120.739 120.739 120.210 0.529 RESID 248 (Y): H 7.837 7.837 8.091 -0.254 RESID 249 (N): N 119.607 119.607 118.306 1.301 RESID 249 (N): H 8.653 8.653 8.407 0.246 RESID 250 (Q): N 122.604 122.604 119.121 3.483 RESID 250 (Q): H 8.697 8.697 8.303 0.394 RESID 251 (G): N 108.054 108.054 108.136 -0.082 RESID 251 (G): H 7.806 7.806 7.959 -0.153 RESID 252 (L): N 122.869 122.869 121.649 1.220 RESID 252 (L): H 8.289 8.289 7.759 0.530 RESID 253 (S): N 114.363 114.363 114.854 -0.491 RESID 253 (S): H 8.476 8.476 8.318 0.158 RESID 254 (E): N 125.148 125.148 121.723 3.425 RESID 254 (E): H 7.619 7.619 8.341 -0.722 RESID 255 (R): N 118.707 118.707 119.914 -1.207 RESID 255 (R): H 8.113 8.113 7.955 0.158 RESID 256 (R): N 119.645 119.645 117.879 1.766 RESID 256 (R): H 8.521 8.521 8.007 0.514 RESID 257 (A): N 121.005 121.005 121.921 -0.916 RESID 257 (A): H 7.900 7.900 8.258 -0.358 RESID 258 (Q): N 117.150 117.150 118.740 -1.590 RESID 258 (Q): H 8.503 8.503 8.768 -0.265 RESID 259 (S): N 116.383 116.383 116.681 -0.298 RESID 259 (S): H 8.365 8.365 8.640 -0.275 RESID 260 (V): N 121.286 121.286 121.562 -0.276 RESID 260 (V): H 7.644 7.644 8.213 -0.569 RESID 261 (V): N 120.921 120.921 121.286 -0.365 RESID 261 (V): H 8.116 8.116 8.051 0.065 RESID 262 (D): N 119.045 119.045 120.520 -1.475 RESID 262 (D): H 9.281 9.281 8.884 0.397 RESID 263 (Y): N 121.715 121.715 119.971 1.744 RESID 263 (Y): H 7.997 7.997 7.716 0.281 RESID 264 (L): N 120.621 120.621 119.689 0.932 RESID 264 (L): H 8.541 8.541 7.879 0.662 RESID 265 (I): N 122.604 122.604 120.133 2.471 RESID 265 (I): H 9.108 9.108 8.755 0.353 RESID 266 (S): N 118.909 118.909 113.957 4.952 RESID 266 (S): H 7.845 7.845 7.695 0.150 RESID 267 (K): N 119.433 119.433 119.311 0.122 RESID 267 (K): H 7.156 7.156 7.136 0.020 RESID 268 (G): N 102.890 102.890 108.200 -5.310 RESID 268 (G): H 7.367 7.367 7.993 -0.626 RESID 269 (I): N 125.099 125.099 121.746 3.353 RESID 269 (I): H 8.056 8.056 7.619 0.437 RESID 271 (A): N 125.137 125.137 126.495 -1.358 RESID 271 (A): H 8.715 8.715 8.532 0.183 RESID 272 (D): N 110.817 110.817 113.008 -2.191 RESID 272 (D): H 8.482 8.482 8.279 0.203 RESID 273 (K): N 117.412 117.412 119.784 -2.372 RESID 273 (K): H 7.887 7.887 7.648 0.239 RESID 274 (I): N 116.649 116.649 113.001 3.648 RESID 274 (I): H 7.339 7.339 7.311 0.028 RESID 275 (S): N 118.157 118.157 114.581 3.576 RESID 275 (S): H 7.936 7.936 8.098 -0.163 RESID 276 (A): N 123.086 123.086 130.002 -6.916 RESID 276 (A): H 8.679 8.679 8.634 0.045 RESID 277 (R): N 119.691 119.691 125.016 -5.325 RESID 277 (R): H 9.013 9.013 8.960 0.053 RESID 278 (G): N 112.485 112.485 112.313 0.172 RESID 278 (G): H 9.350 9.350 8.716 0.634 RESID 279 (M): N 123.602 123.602 124.347 -0.745 RESID 279 (M): H 8.917 8.917 7.910 1.007 RESID 280 (G): N 110.641 110.641 106.908 3.733 RESID 280 (G): H 8.711 8.711 8.243 0.468 RESID 281 (E): N 122.478 122.478 121.470 1.008 RESID 281 (E): H 8.661 8.661 8.219 0.442 RESID 282 (S): N 117.410 117.410 118.886 -1.476 RESID 282 (S): H 7.902 7.902 8.091 -0.189 RESID 283 (N): N 114.298 114.298 117.848 -3.550 RESID 283 (N): H 8.998 8.998 8.084 0.914 RESID 285 (V): N 124.829 124.829 119.681 5.148 RESID 285 (V): H 8.518 8.518 8.388 0.130 RESID 286 (T): N 113.159 113.159 115.675 -2.516 RESID 286 (T): H 10.189 10.189 7.682 2.507 RESID 287 (G): N 110.132 110.132 107.873 2.259 RESID 287 (G): H 7.312 7.312 8.997 -1.685 RESID 288 (N): N 126.937 126.937 117.964 8.973 RESID 288 (N): H 9.098 9.098 7.571 1.527 RESID 289 (T): N 115.267 115.267 117.606 -2.339 RESID 289 (T): H 8.611 8.611 8.162 0.449 RESID 290 (C): N 117.405 117.405 122.221 -4.816 RESID 290 (C): H 8.551 8.551 8.286 0.265 RESID 291 (D): N 122.053 122.053 122.286 -0.233 RESID 291 (D): H 8.687 8.687 7.915 0.772 RESID 292 (N): N 121.647 121.647 117.302 4.345 RESID 292 (N): H 8.755 8.755 8.471 0.284 RESID 293 (V): N 122.778 122.778 120.191 2.587 RESID 293 (V): H 7.398 7.398 7.403 -0.005 RESID 294 (K): N 125.245 125.245 125.068 0.177 RESID 294 (K): H 8.385 8.385 8.460 -0.075 RESID 295 (Q): N 120.298 120.298 120.046 0.252 RESID 295 (Q): H 7.778 7.778 7.957 -0.179 RESID 296 (R): N 126.561 126.561 127.306 -0.745 RESID 296 (R): H 8.793 8.793 8.963 -0.170 RESID 297 (A): N 119.550 119.550 121.519 -1.969 RESID 297 (A): H 8.687 8.687 8.489 0.198 RESID 298 (A): N 119.106 119.106 120.548 -1.442 RESID 298 (A): H 7.075 7.075 8.419 -1.344 RESID 299 (L): N 124.787 124.787 119.370 5.417 RESID 299 (L): H 8.705 8.705 7.942 0.763 RESID 300 (I): N 119.258 119.258 117.222 2.036 RESID 300 (I): H 8.318 8.318 8.232 0.086 RESID 301 (D): N 119.186 119.186 118.557 0.629 RESID 301 (D): H 7.489 7.489 7.705 -0.216 RESID 302 (C): N 122.732 122.732 118.587 4.145 RESID 302 (C): H 8.463 8.463 7.854 0.609 RESID 303 (L): N 114.848 114.848 119.649 -4.801 RESID 303 (L): H 8.087 8.087 7.758 0.329 RESID 304 (A): N 122.942 122.942 123.946 -1.004 RESID 304 (A): H 7.335 7.335 7.509 -0.174 RESID 306 (D): N 112.399 112.399 116.038 -3.639 RESID 306 (D): H 8.061 8.061 8.046 0.015 RESID 307 (R): N 117.200 117.200 118.683 -1.483 RESID 307 (R): H 7.577 7.577 7.836 -0.259 RESID 308 (R): N 124.332 124.332 121.338 2.994 RESID 308 (R): H 7.753 7.753 8.791 -1.038 RESID 309 (V): N 118.897 118.897 117.434 1.463 RESID 309 (V): H 9.020 9.020 8.711 0.309 RESID 310 (E): N 125.678 125.678 124.348 1.330 RESID 310 (E): H 9.652 9.652 8.796 0.856 RESID 311 (I): N 122.760 122.760 126.645 -3.885 RESID 311 (I): H 9.405 9.405 8.762 0.643 RESID 312 (E): N 127.936 127.936 129.248 -1.312 RESID 312 (E): H 9.367 9.367 9.000 0.367 RESID 313 (V): N 126.568 126.568 125.903 0.665 RESID 313 (V): H 9.181 9.181 8.012 1.169 RESID 314 (K): N 128.273 128.273 126.837 1.436 RESID 314 (K): H 9.095 9.095 8.688 0.407 RESID 315 (G): N 108.188 108.188 114.078 -5.890 RESID 315 (G): H 8.446 8.446 8.171 0.275 RESID 316 (I): N 119.528 119.528 120.101 -0.573 RESID 316 (I): H 7.953 7.953 7.828 0.125 RESID 317 (K): N 127.180 127.180 122.539 4.641 RESID 317 (K): H 8.210 8.210 8.457 -0.247 RESID 318 (D): N 122.691 122.691 117.915 4.776 RESID 318 (D): H 8.422 8.422 8.166 0.256 RESID 319 (V): N 120.583 120.583 117.277 3.306 RESID 319 (V): H 8.223 8.223 7.972 0.251 RESID 320 (V): N 124.833 124.833 122.899 1.934 RESID 320 (V): H 8.361 8.361 7.957 0.404 RESID 321 (T): N 119.444 119.444 122.217 -2.773 RESID 321 (T): H 8.351 8.351 8.296 0.055 RESID 322 (Q): N 124.373 124.373 125.766 -1.393 RESID 322 (Q): H 8.458 8.458 8.480 -0.022 RESID 324 (Q): N 121.431 121.431 123.390 -1.959 RESID 324 (Q): H 8.539 8.539 8.706 -0.167 N HA C CA CB H RESID 190 (Q): 2.546 ----- ----- ----- ----- 0.113 RESID 191 (T): -4.496 ----- ----- ----- ----- 0.099 RESID 192 (K): -2.171 ----- ----- ----- ----- 0.123 RESID 193 (H): 2.283 ----- ----- ----- ----- 0.166 RESID 194 (F): -2.482 ----- ----- ----- ----- 0.093 RESID 195 (T): -2.189 ----- ----- ----- ----- 0.270 RESID 196 (L): -3.218 ----- ----- ----- ----- 0.538 RESID 197 (K): -2.308 ----- ----- ----- ----- 0.351 RESID 198 (S): 5.280 ----- ----- ----- ----- 0.116 RESID 199 (D): -3.345 ----- ----- ----- ----- 0.746 RESID 200 (V): -1.213 ----- ----- ----- ----- -0.619 RESID 201 (L): -0.953 ----- ----- ----- ----- -0.178 RESID 202 (F): -1.281 ----- ----- ----- ----- 0.756 RESID 203 (N): -1.666 ----- ----- ----- ----- -0.167 RESID 204 (F): 0.247 ----- ----- ----- ----- -1.063 RESID 205 (N): -2.706 ----- ----- ----- ----- 0.692 RESID 208 (T): -2.333 ----- ----- ----- ----- -0.407 RESID 209 (L): 0.334 ----- ----- ----- ----- 0.571 RESID 210 (K): -1.275 ----- ----- ----- ----- 0.330 RESID 212 (E): 1.646 ----- ----- ----- ----- 1.187 RESID 213 (G): 1.710 ----- ----- ----- ----- -0.749 RESID 214 (Q): -0.793 ----- ----- ----- ----- -0.230 RESID 215 (A): -3.380 ----- ----- ----- ----- -0.583 RESID 216 (A): -0.142 ----- ----- ----- ----- -0.116 RESID 217 (L): 0.517 ----- ----- ----- ----- -0.311 RESID 218 (D): 3.312 ----- ----- ----- ----- 0.691 RESID 219 (Q): 0.493 ----- ----- ----- ----- -0.055 RESID 220 (L): 0.747 ----- ----- ----- ----- -0.464 RESID 221 (Y): -0.280 ----- ----- ----- ----- 0.863 RESID 222 (S): -0.944 ----- ----- ----- ----- -0.118 RESID 223 (Q): -1.399 ----- ----- ----- ----- -0.011 RESID 224 (L): 2.620 ----- ----- ----- ----- 0.358 RESID 225 (S): -4.761 ----- ----- ----- ----- -0.990 RESID 226 (N): 1.103 ----- ----- ----- ----- 0.630 RESID 227 (L): 2.516 ----- ----- ----- ----- 0.380 RESID 228 (D): 6.619 ----- ----- ----- ----- 0.521 RESID 230 (K): -0.440 ----- ----- ----- ----- -0.064 RESID 231 (D): 1.274 ----- ----- ----- ----- 0.539 RESID 232 (G): -0.821 ----- ----- ----- ----- 0.105 RESID 233 (S): 0.622 ----- ----- ----- ----- 1.209 RESID 234 (V): -6.813 ----- ----- ----- ----- 0.688 RESID 235 (V): 2.263 ----- ----- ----- ----- 0.954 RESID 236 (V): -0.729 ----- ----- ----- ----- -0.520 RESID 237 (L): 0.391 ----- ----- ----- ----- 1.105 RESID 238 (G): -1.318 ----- ----- ----- ----- 0.012 RESID 239 (Y): 0.497 ----- ----- ----- ----- -0.086 RESID 240 (T): -5.166 ----- ----- ----- ----- 0.448 RESID 241 (D): -6.117 ----- ----- ----- ----- -1.278 RESID 244 (G): 4.575 ----- ----- ----- ----- 0.195 RESID 245 (S): 1.415 ----- ----- ----- ----- 0.679 RESID 246 (D): -1.779 ----- ----- ----- ----- -0.185 RESID 247 (A): 1.838 ----- ----- ----- ----- 0.265 RESID 248 (Y): 0.529 ----- ----- ----- ----- -0.254 RESID 249 (N): 1.301 ----- ----- ----- ----- 0.246 RESID 250 (Q): 3.483 ----- ----- ----- ----- 0.394 RESID 251 (G): -0.082 ----- ----- ----- ----- -0.153 RESID 252 (L): 1.220 ----- ----- ----- ----- 0.530 RESID 253 (S): -0.491 ----- ----- ----- ----- 0.158 RESID 254 (E): 3.425 ----- ----- ----- ----- -0.722 RESID 255 (R): -1.207 ----- ----- ----- ----- 0.158 RESID 256 (R): 1.766 ----- ----- ----- ----- 0.514 RESID 257 (A): -0.916 ----- ----- ----- ----- -0.358 RESID 258 (Q): -1.590 ----- ----- ----- ----- -0.265 RESID 259 (S): -0.298 ----- ----- ----- ----- -0.275 RESID 260 (V): -0.276 ----- ----- ----- ----- -0.569 RESID 261 (V): -0.365 ----- ----- ----- ----- 0.065 RESID 262 (D): -1.475 ----- ----- ----- ----- 0.397 RESID 263 (Y): 1.744 ----- ----- ----- ----- 0.281 RESID 264 (L): 0.932 ----- ----- ----- ----- 0.662 RESID 265 (I): 2.471 ----- ----- ----- ----- 0.353 RESID 266 (S): 4.952 ----- ----- ----- ----- 0.150 RESID 267 (K): 0.122 ----- ----- ----- ----- 0.020 RESID 268 (G): -5.310 ----- ----- ----- ----- -0.626 RESID 269 (I): 3.353 ----- ----- ----- ----- 0.437 RESID 271 (A): -1.358 ----- ----- ----- ----- 0.183 RESID 272 (D): -2.191 ----- ----- ----- ----- 0.203 RESID 273 (K): -2.372 ----- ----- ----- ----- 0.239 RESID 274 (I): 3.648 ----- ----- ----- ----- 0.028 RESID 275 (S): 3.576 ----- ----- ----- ----- -0.163 RESID 276 (A): -6.916 ----- ----- ----- ----- 0.045 RESID 277 (R): -5.325 ----- ----- ----- ----- 0.053 RESID 278 (G): 0.172 ----- ----- ----- ----- 0.634 RESID 279 (M): -0.745 ----- ----- ----- ----- 1.007 RESID 280 (G): 3.733 ----- ----- ----- ----- 0.468 RESID 281 (E): 1.008 ----- ----- ----- ----- 0.442 RESID 282 (S): -1.476 ----- ----- ----- ----- -0.189 RESID 283 (N): -3.550 ----- ----- ----- ----- 0.914 RESID 285 (V): 5.148 ----- ----- ----- ----- 0.130 RESID 286 (T): -2.516 ----- ----- ----- ----- 2.507 RESID 287 (G): 2.259 ----- ----- ----- ----- -1.685 RESID 288 (N): 8.973 ----- ----- ----- ----- 1.527 RESID 289 (T): -2.339 ----- ----- ----- ----- 0.449 RESID 290 (C): -4.816 ----- ----- ----- ----- 0.265 RESID 291 (D): -0.233 ----- ----- ----- ----- 0.772 RESID 292 (N): 4.345 ----- ----- ----- ----- 0.284 RESID 293 (V): 2.587 ----- ----- ----- ----- -0.005 RESID 294 (K): 0.177 ----- ----- ----- ----- -0.075 RESID 295 (Q): 0.252 ----- ----- ----- ----- -0.179 RESID 296 (R): -0.745 ----- ----- ----- ----- -0.170 RESID 297 (A): -1.969 ----- ----- ----- ----- 0.198 RESID 298 (A): -1.442 ----- ----- ----- ----- -1.344 RESID 299 (L): 5.417 ----- ----- ----- ----- 0.763 RESID 300 (I): 2.036 ----- ----- ----- ----- 0.086 RESID 301 (D): 0.629 ----- ----- ----- ----- -0.216 RESID 302 (C): 4.145 ----- ----- ----- ----- 0.609 RESID 303 (L): -4.801 ----- ----- ----- ----- 0.329 RESID 304 (A): -1.004 ----- ----- ----- ----- -0.174 RESID 306 (D): -3.639 ----- ----- ----- ----- 0.015 RESID 307 (R): -1.483 ----- ----- ----- ----- -0.259 RESID 308 (R): 2.994 ----- ----- ----- ----- -1.038 RESID 309 (V): 1.463 ----- ----- ----- ----- 0.309 RESID 310 (E): 1.330 ----- ----- ----- ----- 0.856 RESID 311 (I): -3.885 ----- ----- ----- ----- 0.643 RESID 312 (E): -1.312 ----- ----- ----- ----- 0.367 RESID 313 (V): 0.665 ----- ----- ----- ----- 1.169 RESID 314 (K): 1.436 ----- ----- ----- ----- 0.407 RESID 315 (G): -5.890 ----- ----- ----- ----- 0.275 RESID 316 (I): -0.573 ----- ----- ----- ----- 0.125 RESID 317 (K): 4.641 ----- ----- ----- ----- -0.247 RESID 318 (D): 4.776 ----- ----- ----- ----- 0.256 RESID 319 (V): 3.306 ----- ----- ----- ----- 0.251 RESID 320 (V): 1.934 ----- ----- ----- ----- 0.404 RESID 321 (T): -2.773 ----- ----- ----- ----- 0.055 RESID 322 (Q): -1.393 ----- ----- ----- ----- -0.022 RESID 324 (Q): -1.959 ----- ----- ----- ----- -0.167 DATA CS_STAT_INFO N RMS: 2.896 ppm Count: 126 Average Difference: 0.048 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.588 ppm Count: 126 Average Difference: -0.160 +/- 0.568 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 121.251 0.080 RESID 189 (V): H 8.262 8.262 8.186 0.076 RESID 190 (Q): N 124.616 124.616 127.282 -2.666 RESID 190 (Q): H 8.794 8.794 8.849 -0.055 RESID 191 (T): N 116.998 116.998 121.237 -4.239 RESID 191 (T): H 8.325 8.325 8.524 -0.199 RESID 192 (K): N 124.172 124.172 128.031 -3.859 RESID 192 (K): H 9.005 9.005 9.060 -0.056 RESID 193 (H): N 120.545 120.545 124.210 -3.665 RESID 193 (H): H 8.314 8.314 8.041 0.273 RESID 194 (F): N 122.258 122.258 123.177 -0.919 RESID 194 (F): H 9.093 9.093 9.375 -0.282 RESID 195 (T): N 118.977 118.977 120.930 -1.953 RESID 195 (T): H 8.943 8.943 8.631 0.312 RESID 196 (L): N 127.633 127.633 130.321 -2.688 RESID 196 (L): H 9.382 9.382 8.743 0.639 RESID 197 (K): N 122.163 122.163 123.360 -1.197 RESID 197 (K): H 8.893 8.893 8.497 0.396 RESID 198 (S): N 123.132 123.132 123.371 -0.239 RESID 198 (S): H 8.641 8.641 8.563 0.078 RESID 199 (D): N 118.369 118.369 120.816 -2.447 RESID 199 (D): H 9.135 9.135 8.322 0.813 RESID 200 (V): N 116.774 116.774 118.090 -1.316 RESID 200 (V): H 6.855 6.855 7.321 -0.466 RESID 201 (L): N 115.293 115.293 117.236 -1.943 RESID 201 (L): H 6.924 6.924 7.002 -0.078 RESID 202 (F): N 111.272 111.272 113.208 -1.936 RESID 202 (F): H 7.778 7.778 6.951 0.827 RESID 203 (N): N 119.638 119.638 121.006 -1.368 RESID 203 (N): H 8.508 8.508 8.752 -0.244 RESID 204 (F): N 120.488 120.488 117.704 2.784 RESID 204 (F): H 7.482 7.482 8.033 -0.551 RESID 205 (N): N 114.473 114.473 119.313 -4.840 RESID 205 (N): H 8.622 8.622 7.978 0.644 RESID 208 (T): N 109.984 109.984 114.272 -4.288 RESID 208 (T): H 7.197 7.197 7.730 -0.533 RESID 209 (L): N 124.628 124.628 123.831 0.797 RESID 209 (L): H 8.874 8.874 8.233 0.641 RESID 210 (K): N 123.663 123.663 124.273 -0.610 RESID 210 (K): H 8.481 8.481 8.187 0.294 RESID 212 (E): N 118.009 118.009 116.972 1.037 RESID 212 (E): H 10.086 10.086 8.901 1.185 RESID 213 (G): N 110.379 110.379 107.825 2.554 RESID 213 (G): H 7.619 7.619 8.233 -0.614 RESID 214 (Q): N 121.362 121.362 122.037 -0.675 RESID 214 (Q): H 7.815 7.815 8.104 -0.289 RESID 215 (A): N 118.897 118.897 122.355 -3.458 RESID 215 (A): H 7.831 7.831 8.478 -0.647 RESID 216 (A): N 120.925 120.925 120.910 0.015 RESID 216 (A): H 7.528 7.528 7.647 -0.119 RESID 217 (L): N 119.535 119.535 118.740 0.795 RESID 217 (L): H 7.930 7.930 8.058 -0.128 RESID 218 (D): N 123.523 123.523 120.053 3.470 RESID 218 (D): H 9.000 9.000 8.058 0.942 RESID 219 (Q): N 119.786 119.786 119.380 0.406 RESID 219 (Q): H 7.715 7.715 7.821 -0.106 RESID 220 (L): N 121.571 121.571 120.591 0.980 RESID 220 (L): H 7.750 7.750 8.418 -0.668 RESID 221 (Y): N 119.360 119.360 119.753 -0.393 RESID 221 (Y): H 8.841 8.841 7.886 0.955 RESID 222 (S): N 113.313 113.313 114.855 -1.542 RESID 222 (S): H 7.811 7.811 7.953 -0.142 RESID 223 (Q): N 118.639 118.639 119.816 -1.177 RESID 223 (Q): H 7.670 7.670 7.564 0.106 RESID 224 (L): N 117.925 117.925 116.889 1.036 RESID 224 (L): H 7.578 7.578 7.385 0.193 RESID 225 (S): N 112.354 112.354 116.688 -4.334 RESID 225 (S): H 7.193 7.193 8.082 -0.889 RESID 226 (N): N 119.790 119.790 118.271 1.519 RESID 226 (N): H 8.240 8.240 7.713 0.527 RESID 227 (L): N 121.369 121.369 118.133 3.236 RESID 227 (L): H 7.523 7.523 7.082 0.441 RESID 228 (D): N 127.654 127.654 122.071 5.583 RESID 228 (D): H 8.908 8.908 8.466 0.442 RESID 230 (K): N 118.263 118.263 119.573 -1.310 RESID 230 (K): H 8.212 8.212 8.163 0.049 RESID 231 (D): N 117.200 117.200 114.164 3.036 RESID 231 (D): H 8.521 8.521 7.788 0.733 RESID 232 (G): N 109.151 109.151 109.432 -0.281 RESID 232 (G): H 8.007 8.007 8.007 0.000 RESID 233 (S): N 116.106 116.106 115.738 0.368 RESID 233 (S): H 8.668 8.668 7.699 0.969 RESID 234 (V): N 121.897 121.897 128.845 -6.948 RESID 234 (V): H 9.039 9.039 8.354 0.685 RESID 235 (V): N 129.796 129.796 127.182 2.614 RESID 235 (V): H 9.227 9.227 8.261 0.966 RESID 236 (V): N 127.617 127.617 128.450 -0.833 RESID 236 (V): H 8.820 8.820 9.265 -0.445 RESID 237 (L): N 127.719 127.719 127.346 0.373 RESID 237 (L): H 9.732 9.732 8.352 1.380 RESID 238 (G): N 108.192 108.192 109.346 -1.154 RESID 238 (G): H 8.608 8.608 8.385 0.223 RESID 239 (Y): N 122.266 122.266 121.861 0.405 RESID 239 (Y): H 8.546 8.546 8.369 0.177 RESID 240 (T): N 112.806 112.806 115.157 -2.351 RESID 240 (T): H 8.735 8.735 8.297 0.438 RESID 241 (D): N 114.484 114.484 118.491 -4.007 RESID 241 (D): H 7.098 7.098 8.281 -1.183 RESID 244 (G): N 114.651 114.651 108.499 6.152 RESID 244 (G): H 8.556 8.556 8.229 0.327 RESID 245 (S): N 115.483 115.483 116.558 -1.075 RESID 245 (S): H 8.386 8.386 7.856 0.530 RESID 246 (D): N 125.775 125.775 127.429 -1.654 RESID 246 (D): H 8.843 8.843 8.893 -0.050 RESID 247 (A): N 122.858 122.858 121.337 1.521 RESID 247 (A): H 8.493 8.493 8.497 -0.004 RESID 248 (Y): N 120.739 120.739 120.388 0.351 RESID 248 (Y): H 7.837 7.837 7.835 0.002 RESID 249 (N): N 119.607 119.607 118.841 0.766 RESID 249 (N): H 8.653 8.653 8.311 0.342 RESID 250 (Q): N 122.604 122.604 118.673 3.931 RESID 250 (Q): H 8.697 8.697 8.356 0.341 RESID 251 (G): N 108.054 108.054 108.865 -0.811 RESID 251 (G): H 7.806 7.806 8.023 -0.217 RESID 252 (L): N 122.869 122.869 121.452 1.417 RESID 252 (L): H 8.289 8.289 7.882 0.407 RESID 253 (S): N 114.363 114.363 116.017 -1.654 RESID 253 (S): H 8.476 8.476 8.173 0.303 RESID 254 (E): N 125.148 125.148 122.861 2.287 RESID 254 (E): H 7.619 7.619 8.128 -0.509 RESID 255 (R): N 118.707 118.707 119.159 -0.452 RESID 255 (R): H 8.113 8.113 7.851 0.262 RESID 256 (R): N 119.645 119.645 119.179 0.466 RESID 256 (R): H 8.521 8.521 8.254 0.267 RESID 257 (A): N 121.005 121.005 121.549 -0.544 RESID 257 (A): H 7.900 7.900 8.256 -0.356 RESID 258 (Q): N 117.150 117.150 117.512 -0.362 RESID 258 (Q): H 8.503 8.503 8.477 0.026 RESID 259 (S): N 116.383 116.383 116.931 -0.548 RESID 259 (S): H 8.365 8.365 8.340 0.025 RESID 260 (V): N 121.286 121.286 122.389 -1.103 RESID 260 (V): H 7.644 7.644 8.426 -0.782 RESID 261 (V): N 120.921 120.921 120.987 -0.066 RESID 261 (V): H 8.116 8.116 7.897 0.219 RESID 262 (D): N 119.045 119.045 120.149 -1.104 RESID 262 (D): H 9.281 9.281 8.781 0.500 RESID 263 (Y): N 121.715 121.715 120.341 1.374 RESID 263 (Y): H 7.997 7.997 7.619 0.378 RESID 264 (L): N 120.621 120.621 119.451 1.170 RESID 264 (L): H 8.541 8.541 7.940 0.601 RESID 265 (I): N 122.604 122.604 120.067 2.537 RESID 265 (I): H 9.108 9.108 8.349 0.759 RESID 266 (S): N 118.909 118.909 115.929 2.980 RESID 266 (S): H 7.845 7.845 7.865 -0.020 RESID 267 (K): N 119.433 119.433 118.801 0.632 RESID 267 (K): H 7.156 7.156 6.985 0.171 RESID 268 (G): N 102.890 102.890 107.189 -4.299 RESID 268 (G): H 7.367 7.367 8.002 -0.635 RESID 269 (I): N 125.099 125.099 121.416 3.683 RESID 269 (I): H 8.056 8.056 7.696 0.360 RESID 271 (A): N 125.137 125.137 125.976 -0.839 RESID 271 (A): H 8.715 8.715 8.531 0.184 RESID 272 (D): N 110.817 110.817 112.938 -2.121 RESID 272 (D): H 8.482 8.482 8.059 0.423 RESID 273 (K): N 117.412 117.412 119.769 -2.357 RESID 273 (K): H 7.887 7.887 7.744 0.143 RESID 274 (I): N 116.649 116.649 112.153 4.496 RESID 274 (I): H 7.339 7.339 7.273 0.066 RESID 275 (S): N 118.157 118.157 114.415 3.742 RESID 275 (S): H 7.936 7.936 8.274 -0.338 RESID 276 (A): N 123.086 123.086 128.311 -5.225 RESID 276 (A): H 8.679 8.679 8.670 0.009 RESID 277 (R): N 119.691 119.691 122.354 -2.663 RESID 277 (R): H 9.013 9.013 8.472 0.541 RESID 278 (G): N 112.485 112.485 111.756 0.729 RESID 278 (G): H 9.350 9.350 8.700 0.650 RESID 279 (M): N 123.602 123.602 124.321 -0.719 RESID 279 (M): H 8.917 8.917 7.827 1.090 RESID 280 (G): N 110.641 110.641 107.611 3.030 RESID 280 (G): H 8.711 8.711 7.694 1.017 RESID 281 (E): N 122.478 122.478 120.887 1.591 RESID 281 (E): H 8.661 8.661 7.833 0.828 RESID 282 (S): N 117.410 117.410 116.110 1.300 RESID 282 (S): H 7.902 7.902 8.352 -0.450 RESID 283 (N): N 114.298 114.298 115.905 -1.607 RESID 283 (N): H 8.998 8.998 7.850 1.148 RESID 285 (V): N 124.829 124.829 120.434 4.395 RESID 285 (V): H 8.518 8.518 8.074 0.444 RESID 286 (T): N 113.159 113.159 115.259 -2.100 RESID 286 (T): H 10.189 10.189 8.177 2.012 RESID 287 (G): N 110.132 110.132 107.964 2.168 RESID 287 (G): H 7.312 7.312 8.498 -1.186 RESID 288 (N): N 126.937 126.937 118.357 8.580 RESID 288 (N): H 9.098 9.098 7.566 1.532 RESID 289 (T): N 115.267 115.267 116.664 -1.397 RESID 289 (T): H 8.611 8.611 8.605 0.006 RESID 290 (C): N 117.405 117.405 118.527 -1.122 RESID 290 (C): H 8.551 8.551 8.406 0.145 RESID 291 (D): N 122.053 122.053 121.903 0.150 RESID 291 (D): H 8.687 8.687 7.931 0.756 RESID 292 (N): N 121.647 121.647 116.435 5.212 RESID 292 (N): H 8.755 8.755 8.305 0.450 RESID 293 (V): N 122.778 122.778 120.508 2.270 RESID 293 (V): H 7.398 7.398 7.442 -0.044 RESID 294 (K): N 125.245 125.245 124.808 0.437 RESID 294 (K): H 8.385 8.385 8.413 -0.028 RESID 295 (Q): N 120.298 120.298 120.086 0.212 RESID 295 (Q): H 7.778 7.778 7.857 -0.079 RESID 296 (R): N 126.561 126.561 126.949 -0.388 RESID 296 (R): H 8.793 8.793 8.979 -0.186 RESID 297 (A): N 119.550 119.550 121.144 -1.594 RESID 297 (A): H 8.687 8.687 8.424 0.263 RESID 298 (A): N 119.106 119.106 120.921 -1.815 RESID 298 (A): H 7.075 7.075 8.188 -1.113 RESID 299 (L): N 124.787 124.787 119.663 5.124 RESID 299 (L): H 8.705 8.705 8.269 0.436 RESID 300 (I): N 119.258 119.258 117.516 1.742 RESID 300 (I): H 8.318 8.318 8.273 0.045 RESID 301 (D): N 119.186 119.186 116.943 2.243 RESID 301 (D): H 7.489 7.489 7.856 -0.367 RESID 302 (C): N 122.732 122.732 118.490 4.242 RESID 302 (C): H 8.463 8.463 7.870 0.593 RESID 303 (L): N 114.848 114.848 120.133 -5.285 RESID 303 (L): H 8.087 8.087 8.352 -0.265 RESID 304 (A): N 122.942 122.942 123.609 -0.667 RESID 304 (A): H 7.335 7.335 8.167 -0.832 RESID 306 (D): N 112.399 112.399 117.367 -4.968 RESID 306 (D): H 8.061 8.061 7.565 0.496 RESID 307 (R): N 117.200 117.200 118.551 -1.351 RESID 307 (R): H 7.577 7.577 7.600 -0.023 RESID 308 (R): N 124.332 124.332 121.511 2.821 RESID 308 (R): H 7.753 7.753 8.544 -0.791 RESID 309 (V): N 118.897 118.897 118.076 0.821 RESID 309 (V): H 9.020 9.020 8.491 0.529 RESID 310 (E): N 125.678 125.678 125.797 -0.119 RESID 310 (E): H 9.652 9.652 8.619 1.033 RESID 311 (I): N 122.760 122.760 126.650 -3.890 RESID 311 (I): H 9.405 9.405 8.834 0.571 RESID 312 (E): N 127.936 127.936 129.358 -1.422 RESID 312 (E): H 9.367 9.367 9.088 0.279 RESID 313 (V): N 126.568 126.568 127.079 -0.511 RESID 313 (V): H 9.181 9.181 8.558 0.623 RESID 314 (K): N 128.273 128.273 128.221 0.052 RESID 314 (K): H 9.095 9.095 8.855 0.240 RESID 315 (G): N 108.188 108.188 114.520 -6.332 RESID 315 (G): H 8.446 8.446 8.361 0.085 RESID 316 (I): N 119.528 119.528 117.634 1.894 RESID 316 (I): H 7.953 7.953 7.178 0.775 RESID 317 (K): N 127.180 127.180 122.961 4.219 RESID 317 (K): H 8.210 8.210 8.435 -0.225 RESID 318 (D): N 122.691 122.691 118.046 4.645 RESID 318 (D): H 8.422 8.422 8.270 0.152 RESID 319 (V): N 120.583 120.583 121.266 -0.683 RESID 319 (V): H 8.223 8.223 8.090 0.133 RESID 320 (V): N 124.833 124.833 126.142 -1.309 RESID 320 (V): H 8.361 8.361 8.327 0.034 RESID 321 (T): N 119.444 119.444 117.516 1.928 RESID 321 (T): H 8.351 8.351 8.260 0.091 RESID 322 (Q): N 124.373 124.373 124.541 -0.168 RESID 322 (Q): H 8.458 8.458 8.513 -0.055 RESID 324 (Q): N 121.431 121.431 118.644 2.787 RESID 324 (Q): H 8.539 8.539 8.632 -0.093 N HA C CA CB H RESID 190 (Q): -2.666 ----- ----- ----- ----- -0.055 RESID 191 (T): -4.239 ----- ----- ----- ----- -0.199 RESID 192 (K): -3.859 ----- ----- ----- ----- -0.056 RESID 193 (H): -3.665 ----- ----- ----- ----- 0.273 RESID 194 (F): -0.919 ----- ----- ----- ----- -0.282 RESID 195 (T): -1.953 ----- ----- ----- ----- 0.312 RESID 196 (L): -2.688 ----- ----- ----- ----- 0.639 RESID 197 (K): -1.197 ----- ----- ----- ----- 0.396 RESID 198 (S): -0.239 ----- ----- ----- ----- 0.078 RESID 199 (D): -2.447 ----- ----- ----- ----- 0.813 RESID 200 (V): -1.316 ----- ----- ----- ----- -0.466 RESID 201 (L): -1.943 ----- ----- ----- ----- -0.078 RESID 202 (F): -1.936 ----- ----- ----- ----- 0.827 RESID 203 (N): -1.368 ----- ----- ----- ----- -0.244 RESID 204 (F): 2.784 ----- ----- ----- ----- -0.551 RESID 205 (N): -4.840 ----- ----- ----- ----- 0.644 RESID 208 (T): -4.288 ----- ----- ----- ----- -0.533 RESID 209 (L): 0.797 ----- ----- ----- ----- 0.641 RESID 210 (K): -0.610 ----- ----- ----- ----- 0.294 RESID 212 (E): 1.037 ----- ----- ----- ----- 1.185 RESID 213 (G): 2.554 ----- ----- ----- ----- -0.614 RESID 214 (Q): -0.675 ----- ----- ----- ----- -0.289 RESID 215 (A): -3.458 ----- ----- ----- ----- -0.647 RESID 216 (A): 0.015 ----- ----- ----- ----- -0.119 RESID 217 (L): 0.795 ----- ----- ----- ----- -0.128 RESID 218 (D): 3.470 ----- ----- ----- ----- 0.942 RESID 219 (Q): 0.406 ----- ----- ----- ----- -0.106 RESID 220 (L): 0.980 ----- ----- ----- ----- -0.668 RESID 221 (Y): -0.393 ----- ----- ----- ----- 0.955 RESID 222 (S): -1.542 ----- ----- ----- ----- -0.142 RESID 223 (Q): -1.177 ----- ----- ----- ----- 0.106 RESID 224 (L): 1.036 ----- ----- ----- ----- 0.193 RESID 225 (S): -4.334 ----- ----- ----- ----- -0.889 RESID 226 (N): 1.519 ----- ----- ----- ----- 0.527 RESID 227 (L): 3.236 ----- ----- ----- ----- 0.441 RESID 228 (D): 5.583 ----- ----- ----- ----- 0.442 RESID 230 (K): -1.310 ----- ----- ----- ----- 0.049 RESID 231 (D): 3.036 ----- ----- ----- ----- 0.733 RESID 232 (G): -0.281 ----- ----- ----- ----- 0.000 RESID 233 (S): 0.368 ----- ----- ----- ----- 0.969 RESID 234 (V): -6.948 ----- ----- ----- ----- 0.685 RESID 235 (V): 2.614 ----- ----- ----- ----- 0.966 RESID 236 (V): -0.833 ----- ----- ----- ----- -0.445 RESID 237 (L): 0.373 ----- ----- ----- ----- 1.380 RESID 238 (G): -1.154 ----- ----- ----- ----- 0.223 RESID 239 (Y): 0.405 ----- ----- ----- ----- 0.177 RESID 240 (T): -2.351 ----- ----- ----- ----- 0.438 RESID 241 (D): -4.007 ----- ----- ----- ----- -1.183 RESID 244 (G): 6.152 ----- ----- ----- ----- 0.327 RESID 245 (S): -1.075 ----- ----- ----- ----- 0.530 RESID 246 (D): -1.654 ----- ----- ----- ----- -0.050 RESID 247 (A): 1.521 ----- ----- ----- ----- -0.004 RESID 248 (Y): 0.351 ----- ----- ----- ----- 0.002 RESID 249 (N): 0.766 ----- ----- ----- ----- 0.342 RESID 250 (Q): 3.931 ----- ----- ----- ----- 0.341 RESID 251 (G): -0.811 ----- ----- ----- ----- -0.217 RESID 252 (L): 1.417 ----- ----- ----- ----- 0.407 RESID 253 (S): -1.654 ----- ----- ----- ----- 0.303 RESID 254 (E): 2.287 ----- ----- ----- ----- -0.509 RESID 255 (R): -0.452 ----- ----- ----- ----- 0.262 RESID 256 (R): 0.466 ----- ----- ----- ----- 0.267 RESID 257 (A): -0.544 ----- ----- ----- ----- -0.356 RESID 258 (Q): -0.362 ----- ----- ----- ----- 0.026 RESID 259 (S): -0.548 ----- ----- ----- ----- 0.025 RESID 260 (V): -1.103 ----- ----- ----- ----- -0.782 RESID 261 (V): -0.066 ----- ----- ----- ----- 0.219 RESID 262 (D): -1.104 ----- ----- ----- ----- 0.500 RESID 263 (Y): 1.374 ----- ----- ----- ----- 0.378 RESID 264 (L): 1.170 ----- ----- ----- ----- 0.601 RESID 265 (I): 2.537 ----- ----- ----- ----- 0.759 RESID 266 (S): 2.980 ----- ----- ----- ----- -0.020 RESID 267 (K): 0.632 ----- ----- ----- ----- 0.171 RESID 268 (G): -4.299 ----- ----- ----- ----- -0.635 RESID 269 (I): 3.683 ----- ----- ----- ----- 0.360 RESID 271 (A): -0.839 ----- ----- ----- ----- 0.184 RESID 272 (D): -2.121 ----- ----- ----- ----- 0.423 RESID 273 (K): -2.357 ----- ----- ----- ----- 0.143 RESID 274 (I): 4.496 ----- ----- ----- ----- 0.066 RESID 275 (S): 3.742 ----- ----- ----- ----- -0.338 RESID 276 (A): -5.225 ----- ----- ----- ----- 0.009 RESID 277 (R): -2.663 ----- ----- ----- ----- 0.541 RESID 278 (G): 0.729 ----- ----- ----- ----- 0.650 RESID 279 (M): -0.719 ----- ----- ----- ----- 1.090 RESID 280 (G): 3.030 ----- ----- ----- ----- 1.017 RESID 281 (E): 1.591 ----- ----- ----- ----- 0.828 RESID 282 (S): 1.300 ----- ----- ----- ----- -0.450 RESID 283 (N): -1.607 ----- ----- ----- ----- 1.148 RESID 285 (V): 4.395 ----- ----- ----- ----- 0.444 RESID 286 (T): -2.100 ----- ----- ----- ----- 2.012 RESID 287 (G): 2.168 ----- ----- ----- ----- -1.186 RESID 288 (N): 8.580 ----- ----- ----- ----- 1.532 RESID 289 (T): -1.397 ----- ----- ----- ----- 0.006 RESID 290 (C): -1.122 ----- ----- ----- ----- 0.145 RESID 291 (D): 0.150 ----- ----- ----- ----- 0.756 RESID 292 (N): 5.212 ----- ----- ----- ----- 0.450 RESID 293 (V): 2.270 ----- ----- ----- ----- -0.044 RESID 294 (K): 0.437 ----- ----- ----- ----- -0.028 RESID 295 (Q): 0.212 ----- ----- ----- ----- -0.079 RESID 296 (R): -0.388 ----- ----- ----- ----- -0.186 RESID 297 (A): -1.594 ----- ----- ----- ----- 0.263 RESID 298 (A): -1.815 ----- ----- ----- ----- -1.113 RESID 299 (L): 5.124 ----- ----- ----- ----- 0.436 RESID 300 (I): 1.742 ----- ----- ----- ----- 0.045 RESID 301 (D): 2.243 ----- ----- ----- ----- -0.367 RESID 302 (C): 4.242 ----- ----- ----- ----- 0.593 RESID 303 (L): -5.285 ----- ----- ----- ----- -0.265 RESID 304 (A): -0.667 ----- ----- ----- ----- -0.832 RESID 306 (D): -4.968 ----- ----- ----- ----- 0.496 RESID 307 (R): -1.351 ----- ----- ----- ----- -0.023 RESID 308 (R): 2.821 ----- ----- ----- ----- -0.791 RESID 309 (V): 0.821 ----- ----- ----- ----- 0.529 RESID 310 (E): -0.119 ----- ----- ----- ----- 1.033 RESID 311 (I): -3.890 ----- ----- ----- ----- 0.571 RESID 312 (E): -1.422 ----- ----- ----- ----- 0.279 RESID 313 (V): -0.511 ----- ----- ----- ----- 0.623 RESID 314 (K): 0.052 ----- ----- ----- ----- 0.240 RESID 315 (G): -6.332 ----- ----- ----- ----- 0.085 RESID 316 (I): 1.894 ----- ----- ----- ----- 0.775 RESID 317 (K): 4.219 ----- ----- ----- ----- -0.225 RESID 318 (D): 4.645 ----- ----- ----- ----- 0.152 RESID 319 (V): -0.683 ----- ----- ----- ----- 0.133 RESID 320 (V): -1.309 ----- ----- ----- ----- 0.034 RESID 321 (T): 1.928 ----- ----- ----- ----- 0.091 RESID 322 (Q): -0.168 ----- ----- ----- ----- -0.055 RESID 324 (Q): 2.787 ----- ----- ----- ----- -0.093 DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 126 Average Difference: 0.014 +/- 2.716 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.575 ppm Count: 126 Average Difference: -0.180 +/- 0.548 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 121.783 -0.452 RESID 189 (V): H 8.262 8.262 8.438 -0.176 RESID 190 (Q): N 124.616 124.616 128.321 -3.705 RESID 190 (Q): H 8.794 8.794 8.409 0.385 RESID 191 (T): N 116.998 116.998 121.446 -4.448 RESID 191 (T): H 8.325 8.325 8.515 -0.190 RESID 192 (K): N 124.172 124.172 128.721 -4.549 RESID 192 (K): H 9.005 9.005 8.723 0.282 RESID 193 (H): N 120.545 120.545 123.313 -2.768 RESID 193 (H): H 8.314 8.314 8.671 -0.357 RESID 194 (F): N 122.258 122.258 122.042 0.216 RESID 194 (F): H 9.093 9.093 9.372 -0.279 RESID 195 (T): N 118.977 118.977 121.518 -2.541 RESID 195 (T): H 8.943 8.943 8.697 0.246 RESID 196 (L): N 127.633 127.633 129.843 -2.210 RESID 196 (L): H 9.382 9.382 9.166 0.216 RESID 197 (K): N 122.163 122.163 125.528 -3.365 RESID 197 (K): H 8.893 8.893 8.709 0.184 RESID 198 (S): N 123.132 123.132 122.314 0.818 RESID 198 (S): H 8.641 8.641 8.443 0.198 RESID 199 (D): N 118.369 118.369 121.020 -2.651 RESID 199 (D): H 9.135 9.135 8.364 0.771 RESID 200 (V): N 116.774 116.774 118.522 -1.748 RESID 200 (V): H 6.855 6.855 7.242 -0.387 RESID 201 (L): N 115.293 115.293 117.298 -2.005 RESID 201 (L): H 6.924 6.924 7.001 -0.077 RESID 202 (F): N 111.272 111.272 112.626 -1.354 RESID 202 (F): H 7.778 7.778 7.039 0.739 RESID 203 (N): N 119.638 119.638 121.208 -1.570 RESID 203 (N): H 8.508 8.508 8.823 -0.315 RESID 204 (F): N 120.488 120.488 116.982 3.506 RESID 204 (F): H 7.482 7.482 8.164 -0.682 RESID 205 (N): N 114.473 114.473 119.372 -4.899 RESID 205 (N): H 8.622 8.622 7.975 0.647 RESID 208 (T): N 109.984 109.984 112.337 -2.353 RESID 208 (T): H 7.197 7.197 7.980 -0.783 RESID 209 (L): N 124.628 124.628 125.557 -0.929 RESID 209 (L): H 8.874 8.874 8.509 0.365 RESID 210 (K): N 123.663 123.663 123.300 0.363 RESID 210 (K): H 8.481 8.481 7.889 0.592 RESID 212 (E): N 118.009 118.009 116.275 1.734 RESID 212 (E): H 10.086 10.086 8.910 1.176 RESID 213 (G): N 110.379 110.379 108.335 2.044 RESID 213 (G): H 7.619 7.619 8.264 -0.645 RESID 214 (Q): N 121.362 121.362 121.944 -0.582 RESID 214 (Q): H 7.815 7.815 8.165 -0.350 RESID 215 (A): N 118.897 118.897 122.356 -3.459 RESID 215 (A): H 7.831 7.831 8.406 -0.575 RESID 216 (A): N 120.925 120.925 120.644 0.281 RESID 216 (A): H 7.528 7.528 7.716 -0.188 RESID 217 (L): N 119.535 119.535 118.607 0.928 RESID 217 (L): H 7.930 7.930 8.000 -0.070 RESID 218 (D): N 123.523 123.523 120.648 2.875 RESID 218 (D): H 9.000 9.000 8.174 0.826 RESID 219 (Q): N 119.786 119.786 119.312 0.474 RESID 219 (Q): H 7.715 7.715 7.981 -0.266 RESID 220 (L): N 121.571 121.571 121.439 0.132 RESID 220 (L): H 7.750 7.750 8.030 -0.280 RESID 221 (Y): N 119.360 119.360 119.653 -0.293 RESID 221 (Y): H 8.841 8.841 7.895 0.946 RESID 222 (S): N 113.313 113.313 114.871 -1.558 RESID 222 (S): H 7.811 7.811 7.882 -0.071 RESID 223 (Q): N 118.639 118.639 119.696 -1.057 RESID 223 (Q): H 7.670 7.670 7.592 0.078 RESID 224 (L): N 117.925 117.925 116.621 1.304 RESID 224 (L): H 7.578 7.578 7.247 0.331 RESID 225 (S): N 112.354 112.354 116.497 -4.143 RESID 225 (S): H 7.193 7.193 8.015 -0.822 RESID 226 (N): N 119.790 119.790 119.909 -0.119 RESID 226 (N): H 8.240 8.240 7.907 0.333 RESID 227 (L): N 121.369 121.369 116.426 4.943 RESID 227 (L): H 7.523 7.523 7.054 0.469 RESID 228 (D): N 127.654 127.654 119.495 8.159 RESID 228 (D): H 8.908 8.908 8.833 0.075 RESID 230 (K): N 118.263 118.263 117.232 1.031 RESID 230 (K): H 8.212 8.212 8.709 -0.497 RESID 231 (D): N 117.200 117.200 115.040 2.160 RESID 231 (D): H 8.521 8.521 7.571 0.950 RESID 232 (G): N 109.151 109.151 109.020 0.131 RESID 232 (G): H 8.007 8.007 7.767 0.240 RESID 233 (S): N 116.106 116.106 115.948 0.158 RESID 233 (S): H 8.668 8.668 7.653 1.015 RESID 234 (V): N 121.897 121.897 128.440 -6.543 RESID 234 (V): H 9.039 9.039 8.379 0.660 RESID 235 (V): N 129.796 129.796 127.683 2.113 RESID 235 (V): H 9.227 9.227 8.573 0.654 RESID 236 (V): N 127.617 127.617 128.420 -0.803 RESID 236 (V): H 8.820 8.820 9.309 -0.489 RESID 237 (L): N 127.719 127.719 127.690 0.029 RESID 237 (L): H 9.732 9.732 8.369 1.363 RESID 238 (G): N 108.192 108.192 109.272 -1.080 RESID 238 (G): H 8.608 8.608 8.381 0.227 RESID 239 (Y): N 122.266 122.266 123.280 -1.014 RESID 239 (Y): H 8.546 8.546 8.301 0.245 RESID 240 (T): N 112.806 112.806 114.918 -2.112 RESID 240 (T): H 8.735 8.735 8.489 0.246 RESID 241 (D): N 114.484 114.484 118.354 -3.870 RESID 241 (D): H 7.098 7.098 8.317 -1.219 RESID 244 (G): N 114.651 114.651 109.054 5.597 RESID 244 (G): H 8.556 8.556 8.270 0.286 RESID 245 (S): N 115.483 115.483 115.977 -0.494 RESID 245 (S): H 8.386 8.386 7.841 0.545 RESID 246 (D): N 125.775 125.775 127.376 -1.601 RESID 246 (D): H 8.843 8.843 8.854 -0.011 RESID 247 (A): N 122.858 122.858 122.452 0.406 RESID 247 (A): H 8.493 8.493 8.270 0.223 RESID 248 (Y): N 120.739 120.739 119.970 0.769 RESID 248 (Y): H 7.837 7.837 7.514 0.323 RESID 249 (N): N 119.607 119.607 118.760 0.847 RESID 249 (N): H 8.653 8.653 8.450 0.203 RESID 250 (Q): N 122.604 122.604 118.350 4.254 RESID 250 (Q): H 8.697 8.697 8.404 0.293 RESID 251 (G): N 108.054 108.054 109.281 -1.227 RESID 251 (G): H 7.806 7.806 8.227 -0.421 RESID 252 (L): N 122.869 122.869 121.271 1.598 RESID 252 (L): H 8.289 8.289 7.912 0.377 RESID 253 (S): N 114.363 114.363 115.125 -0.762 RESID 253 (S): H 8.476 8.476 8.116 0.360 RESID 254 (E): N 125.148 125.148 121.285 3.863 RESID 254 (E): H 7.619 7.619 8.345 -0.726 RESID 255 (R): N 118.707 118.707 119.237 -0.530 RESID 255 (R): H 8.113 8.113 7.931 0.182 RESID 256 (R): N 119.645 119.645 119.681 -0.036 RESID 256 (R): H 8.521 8.521 8.273 0.248 RESID 257 (A): N 121.005 121.005 120.604 0.401 RESID 257 (A): H 7.900 7.900 8.274 -0.374 RESID 258 (Q): N 117.150 117.150 118.892 -1.742 RESID 258 (Q): H 8.503 8.503 8.284 0.219 RESID 259 (S): N 116.383 116.383 116.853 -0.470 RESID 259 (S): H 8.365 8.365 8.439 -0.074 RESID 260 (V): N 121.286 121.286 122.532 -1.246 RESID 260 (V): H 7.644 7.644 8.427 -0.783 RESID 261 (V): N 120.921 120.921 121.440 -0.519 RESID 261 (V): H 8.116 8.116 8.052 0.064 RESID 262 (D): N 119.045 119.045 119.850 -0.805 RESID 262 (D): H 9.281 9.281 8.755 0.526 RESID 263 (Y): N 121.715 121.715 120.299 1.416 RESID 263 (Y): H 7.997 7.997 7.612 0.385 RESID 264 (L): N 120.621 120.621 119.585 1.036 RESID 264 (L): H 8.541 8.541 8.198 0.343 RESID 265 (I): N 122.604 122.604 119.955 2.649 RESID 265 (I): H 9.108 9.108 7.788 1.320 RESID 266 (S): N 118.909 118.909 116.537 2.372 RESID 266 (S): H 7.845 7.845 7.700 0.145 RESID 267 (K): N 119.433 119.433 118.609 0.824 RESID 267 (K): H 7.156 7.156 7.537 -0.381 RESID 268 (G): N 102.890 102.890 107.030 -4.140 RESID 268 (G): H 7.367 7.367 7.964 -0.597 RESID 269 (I): N 125.099 125.099 121.475 3.624 RESID 269 (I): H 8.056 8.056 7.785 0.271 RESID 271 (A): N 125.137 125.137 125.344 -0.207 RESID 271 (A): H 8.715 8.715 8.523 0.192 RESID 272 (D): N 110.817 110.817 115.094 -4.277 RESID 272 (D): H 8.482 8.482 8.186 0.296 RESID 273 (K): N 117.412 117.412 118.350 -0.938 RESID 273 (K): H 7.887 7.887 7.693 0.194 RESID 274 (I): N 116.649 116.649 112.516 4.133 RESID 274 (I): H 7.339 7.339 7.277 0.062 RESID 275 (S): N 118.157 118.157 114.066 4.091 RESID 275 (S): H 7.936 7.936 8.046 -0.110 RESID 276 (A): N 123.086 123.086 129.508 -6.422 RESID 276 (A): H 8.679 8.679 8.608 0.071 RESID 277 (R): N 119.691 119.691 125.871 -6.180 RESID 277 (R): H 9.013 9.013 8.981 0.032 RESID 278 (G): N 112.485 112.485 111.854 0.631 RESID 278 (G): H 9.350 9.350 8.702 0.648 RESID 279 (M): N 123.602 123.602 124.834 -1.232 RESID 279 (M): H 8.917 8.917 7.900 1.017 RESID 280 (G): N 110.641 110.641 107.518 3.123 RESID 280 (G): H 8.711 8.711 8.276 0.435 RESID 281 (E): N 122.478 122.478 120.828 1.650 RESID 281 (E): H 8.661 8.661 8.345 0.316 RESID 282 (S): N 117.410 117.410 116.064 1.346 RESID 282 (S): H 7.902 7.902 8.154 -0.252 RESID 283 (N): N 114.298 114.298 118.822 -4.524 RESID 283 (N): H 8.998 8.998 8.262 0.736 RESID 285 (V): N 124.829 124.829 120.332 4.497 RESID 285 (V): H 8.518 8.518 8.344 0.174 RESID 286 (T): N 113.159 113.159 114.491 -1.332 RESID 286 (T): H 10.189 10.189 8.283 1.906 RESID 287 (G): N 110.132 110.132 108.372 1.760 RESID 287 (G): H 7.312 7.312 8.711 -1.399 RESID 288 (N): N 126.937 126.937 117.826 9.111 RESID 288 (N): H 9.098 9.098 7.517 1.581 RESID 289 (T): N 115.267 115.267 118.813 -3.546 RESID 289 (T): H 8.611 8.611 8.442 0.169 RESID 290 (C): N 117.405 117.405 119.470 -2.065 RESID 290 (C): H 8.551 8.551 8.452 0.099 RESID 291 (D): N 122.053 122.053 123.972 -1.919 RESID 291 (D): H 8.687 8.687 7.877 0.810 RESID 292 (N): N 121.647 121.647 118.380 3.267 RESID 292 (N): H 8.755 8.755 8.672 0.083 RESID 293 (V): N 122.778 122.778 119.072 3.706 RESID 293 (V): H 7.398 7.398 7.675 -0.277 RESID 294 (K): N 125.245 125.245 125.305 -0.060 RESID 294 (K): H 8.385 8.385 8.452 -0.067 RESID 295 (Q): N 120.298 120.298 118.454 1.844 RESID 295 (Q): H 7.778 7.778 7.677 0.101 RESID 296 (R): N 126.561 126.561 126.092 0.469 RESID 296 (R): H 8.793 8.793 8.988 -0.195 RESID 297 (A): N 119.550 119.550 121.262 -1.712 RESID 297 (A): H 8.687 8.687 8.534 0.153 RESID 298 (A): N 119.106 119.106 120.966 -1.860 RESID 298 (A): H 7.075 7.075 8.251 -1.176 RESID 299 (L): N 124.787 124.787 119.865 4.922 RESID 299 (L): H 8.705 8.705 8.312 0.393 RESID 300 (I): N 119.258 119.258 117.134 2.124 RESID 300 (I): H 8.318 8.318 8.214 0.104 RESID 301 (D): N 119.186 119.186 117.832 1.354 RESID 301 (D): H 7.489 7.489 8.021 -0.532 RESID 302 (C): N 122.732 122.732 118.546 4.186 RESID 302 (C): H 8.463 8.463 7.621 0.842 RESID 303 (L): N 114.848 114.848 119.932 -5.084 RESID 303 (L): H 8.087 8.087 8.141 -0.054 RESID 304 (A): N 122.942 122.942 124.318 -1.376 RESID 304 (A): H 7.335 7.335 7.723 -0.388 RESID 306 (D): N 112.399 112.399 116.760 -4.361 RESID 306 (D): H 8.061 8.061 7.840 0.221 RESID 307 (R): N 117.200 117.200 118.880 -1.680 RESID 307 (R): H 7.577 7.577 7.647 -0.070 RESID 308 (R): N 124.332 124.332 121.594 2.738 RESID 308 (R): H 7.753 7.753 8.458 -0.705 RESID 309 (V): N 118.897 118.897 122.680 -3.783 RESID 309 (V): H 9.020 9.020 8.760 0.260 RESID 310 (E): N 125.678 125.678 128.615 -2.937 RESID 310 (E): H 9.652 9.652 8.630 1.022 RESID 311 (I): N 122.760 122.760 126.517 -3.757 RESID 311 (I): H 9.405 9.405 9.097 0.308 RESID 312 (E): N 127.936 127.936 129.388 -1.452 RESID 312 (E): H 9.367 9.367 9.134 0.233 RESID 313 (V): N 126.568 126.568 126.953 -0.385 RESID 313 (V): H 9.181 9.181 8.257 0.924 RESID 314 (K): N 128.273 128.273 127.367 0.906 RESID 314 (K): H 9.095 9.095 8.742 0.353 RESID 315 (G): N 108.188 108.188 114.078 -5.890 RESID 315 (G): H 8.446 8.446 8.328 0.118 RESID 316 (I): N 119.528 119.528 117.830 1.698 RESID 316 (I): H 7.953 7.953 7.130 0.823 RESID 317 (K): N 127.180 127.180 122.678 4.502 RESID 317 (K): H 8.210 8.210 8.488 -0.278 RESID 318 (D): N 122.691 122.691 117.899 4.792 RESID 318 (D): H 8.422 8.422 8.320 0.102 RESID 319 (V): N 120.583 120.583 120.077 0.506 RESID 319 (V): H 8.223 8.223 8.278 -0.055 RESID 320 (V): N 124.833 124.833 127.649 -2.816 RESID 320 (V): H 8.361 8.361 8.444 -0.083 RESID 321 (T): N 119.444 119.444 120.483 -1.039 RESID 321 (T): H 8.351 8.351 8.072 0.279 RESID 322 (Q): N 124.373 124.373 122.834 1.539 RESID 322 (Q): H 8.458 8.458 8.678 -0.220 RESID 324 (Q): N 121.431 121.431 120.985 0.446 RESID 324 (Q): H 8.539 8.539 8.872 -0.333 N HA C CA CB H RESID 190 (Q): -3.705 ----- ----- ----- ----- 0.385 RESID 191 (T): -4.448 ----- ----- ----- ----- -0.190 RESID 192 (K): -4.549 ----- ----- ----- ----- 0.282 RESID 193 (H): -2.768 ----- ----- ----- ----- -0.357 RESID 194 (F): 0.216 ----- ----- ----- ----- -0.279 RESID 195 (T): -2.541 ----- ----- ----- ----- 0.246 RESID 196 (L): -2.210 ----- ----- ----- ----- 0.216 RESID 197 (K): -3.365 ----- ----- ----- ----- 0.184 RESID 198 (S): 0.818 ----- ----- ----- ----- 0.198 RESID 199 (D): -2.651 ----- ----- ----- ----- 0.771 RESID 200 (V): -1.748 ----- ----- ----- ----- -0.387 RESID 201 (L): -2.005 ----- ----- ----- ----- -0.077 RESID 202 (F): -1.354 ----- ----- ----- ----- 0.739 RESID 203 (N): -1.570 ----- ----- ----- ----- -0.315 RESID 204 (F): 3.506 ----- ----- ----- ----- -0.682 RESID 205 (N): -4.899 ----- ----- ----- ----- 0.647 RESID 208 (T): -2.353 ----- ----- ----- ----- -0.783 RESID 209 (L): -0.929 ----- ----- ----- ----- 0.365 RESID 210 (K): 0.363 ----- ----- ----- ----- 0.592 RESID 212 (E): 1.734 ----- ----- ----- ----- 1.176 RESID 213 (G): 2.044 ----- ----- ----- ----- -0.645 RESID 214 (Q): -0.582 ----- ----- ----- ----- -0.350 RESID 215 (A): -3.459 ----- ----- ----- ----- -0.575 RESID 216 (A): 0.281 ----- ----- ----- ----- -0.188 RESID 217 (L): 0.928 ----- ----- ----- ----- -0.070 RESID 218 (D): 2.875 ----- ----- ----- ----- 0.826 RESID 219 (Q): 0.474 ----- ----- ----- ----- -0.266 RESID 220 (L): 0.132 ----- ----- ----- ----- -0.280 RESID 221 (Y): -0.293 ----- ----- ----- ----- 0.946 RESID 222 (S): -1.558 ----- ----- ----- ----- -0.071 RESID 223 (Q): -1.057 ----- ----- ----- ----- 0.078 RESID 224 (L): 1.304 ----- ----- ----- ----- 0.331 RESID 225 (S): -4.143 ----- ----- ----- ----- -0.822 RESID 226 (N): -0.119 ----- ----- ----- ----- 0.333 RESID 227 (L): 4.943 ----- ----- ----- ----- 0.469 RESID 228 (D): 8.159 ----- ----- ----- ----- 0.075 RESID 230 (K): 1.031 ----- ----- ----- ----- -0.497 RESID 231 (D): 2.160 ----- ----- ----- ----- 0.950 RESID 232 (G): 0.131 ----- ----- ----- ----- 0.240 RESID 233 (S): 0.158 ----- ----- ----- ----- 1.015 RESID 234 (V): -6.543 ----- ----- ----- ----- 0.660 RESID 235 (V): 2.113 ----- ----- ----- ----- 0.654 RESID 236 (V): -0.803 ----- ----- ----- ----- -0.489 RESID 237 (L): 0.029 ----- ----- ----- ----- 1.363 RESID 238 (G): -1.080 ----- ----- ----- ----- 0.227 RESID 239 (Y): -1.014 ----- ----- ----- ----- 0.245 RESID 240 (T): -2.112 ----- ----- ----- ----- 0.246 RESID 241 (D): -3.870 ----- ----- ----- ----- -1.219 RESID 244 (G): 5.597 ----- ----- ----- ----- 0.286 RESID 245 (S): -0.494 ----- ----- ----- ----- 0.545 RESID 246 (D): -1.601 ----- ----- ----- ----- -0.011 RESID 247 (A): 0.406 ----- ----- ----- ----- 0.223 RESID 248 (Y): 0.769 ----- ----- ----- ----- 0.323 RESID 249 (N): 0.847 ----- ----- ----- ----- 0.203 RESID 250 (Q): 4.254 ----- ----- ----- ----- 0.293 RESID 251 (G): -1.227 ----- ----- ----- ----- -0.421 RESID 252 (L): 1.598 ----- ----- ----- ----- 0.377 RESID 253 (S): -0.762 ----- ----- ----- ----- 0.360 RESID 254 (E): 3.863 ----- ----- ----- ----- -0.726 RESID 255 (R): -0.530 ----- ----- ----- ----- 0.182 RESID 256 (R): -0.036 ----- ----- ----- ----- 0.248 RESID 257 (A): 0.401 ----- ----- ----- ----- -0.374 RESID 258 (Q): -1.742 ----- ----- ----- ----- 0.219 RESID 259 (S): -0.470 ----- ----- ----- ----- -0.074 RESID 260 (V): -1.246 ----- ----- ----- ----- -0.783 RESID 261 (V): -0.519 ----- ----- ----- ----- 0.064 RESID 262 (D): -0.805 ----- ----- ----- ----- 0.526 RESID 263 (Y): 1.416 ----- ----- ----- ----- 0.385 RESID 264 (L): 1.036 ----- ----- ----- ----- 0.343 RESID 265 (I): 2.649 ----- ----- ----- ----- 1.320 RESID 266 (S): 2.372 ----- ----- ----- ----- 0.145 RESID 267 (K): 0.824 ----- ----- ----- ----- -0.381 RESID 268 (G): -4.140 ----- ----- ----- ----- -0.597 RESID 269 (I): 3.624 ----- ----- ----- ----- 0.271 RESID 271 (A): -0.207 ----- ----- ----- ----- 0.192 RESID 272 (D): -4.277 ----- ----- ----- ----- 0.296 RESID 273 (K): -0.938 ----- ----- ----- ----- 0.194 RESID 274 (I): 4.133 ----- ----- ----- ----- 0.062 RESID 275 (S): 4.091 ----- ----- ----- ----- -0.110 RESID 276 (A): -6.422 ----- ----- ----- ----- 0.071 RESID 277 (R): -6.180 ----- ----- ----- ----- 0.032 RESID 278 (G): 0.631 ----- ----- ----- ----- 0.648 RESID 279 (M): -1.232 ----- ----- ----- ----- 1.017 RESID 280 (G): 3.123 ----- ----- ----- ----- 0.435 RESID 281 (E): 1.650 ----- ----- ----- ----- 0.316 RESID 282 (S): 1.346 ----- ----- ----- ----- -0.252 RESID 283 (N): -4.524 ----- ----- ----- ----- 0.736 RESID 285 (V): 4.497 ----- ----- ----- ----- 0.174 RESID 286 (T): -1.332 ----- ----- ----- ----- 1.906 RESID 287 (G): 1.760 ----- ----- ----- ----- -1.399 RESID 288 (N): 9.111 ----- ----- ----- ----- 1.581 RESID 289 (T): -3.546 ----- ----- ----- ----- 0.169 RESID 290 (C): -2.065 ----- ----- ----- ----- 0.099 RESID 291 (D): -1.919 ----- ----- ----- ----- 0.810 RESID 292 (N): 3.267 ----- ----- ----- ----- 0.083 RESID 293 (V): 3.706 ----- ----- ----- ----- -0.277 RESID 294 (K): -0.060 ----- ----- ----- ----- -0.067 RESID 295 (Q): 1.844 ----- ----- ----- ----- 0.101 RESID 296 (R): 0.469 ----- ----- ----- ----- -0.195 RESID 297 (A): -1.712 ----- ----- ----- ----- 0.153 RESID 298 (A): -1.860 ----- ----- ----- ----- -1.176 RESID 299 (L): 4.922 ----- ----- ----- ----- 0.393 RESID 300 (I): 2.124 ----- ----- ----- ----- 0.104 RESID 301 (D): 1.354 ----- ----- ----- ----- -0.532 RESID 302 (C): 4.186 ----- ----- ----- ----- 0.842 RESID 303 (L): -5.084 ----- ----- ----- ----- -0.054 RESID 304 (A): -1.376 ----- ----- ----- ----- -0.388 RESID 306 (D): -4.361 ----- ----- ----- ----- 0.221 RESID 307 (R): -1.680 ----- ----- ----- ----- -0.070 RESID 308 (R): 2.738 ----- ----- ----- ----- -0.705 RESID 309 (V): -3.783 ----- ----- ----- ----- 0.260 RESID 310 (E): -2.937 ----- ----- ----- ----- 1.022 RESID 311 (I): -3.757 ----- ----- ----- ----- 0.308 RESID 312 (E): -1.452 ----- ----- ----- ----- 0.233 RESID 313 (V): -0.385 ----- ----- ----- ----- 0.924 RESID 314 (K): 0.906 ----- ----- ----- ----- 0.353 RESID 315 (G): -5.890 ----- ----- ----- ----- 0.118 RESID 316 (I): 1.698 ----- ----- ----- ----- 0.823 RESID 317 (K): 4.502 ----- ----- ----- ----- -0.278 RESID 318 (D): 4.792 ----- ----- ----- ----- 0.102 RESID 319 (V): 0.506 ----- ----- ----- ----- -0.055 RESID 320 (V): -2.816 ----- ----- ----- ----- -0.083 RESID 321 (T): -1.039 ----- ----- ----- ----- 0.279 RESID 322 (Q): 1.539 ----- ----- ----- ----- -0.220 RESID 324 (Q): 0.446 ----- ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 2.901 ppm Count: 126 Average Difference: 0.160 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.560 ppm Count: 126 Average Difference: -0.139 +/- 0.544 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 119.703 1.628 RESID 189 (V): H 8.262 8.262 7.580 0.682 RESID 190 (Q): N 124.616 124.616 125.518 -0.902 RESID 190 (Q): H 8.794 8.794 8.433 0.361 RESID 191 (T): N 116.998 116.998 121.376 -4.378 RESID 191 (T): H 8.325 8.325 8.529 -0.204 RESID 192 (K): N 124.172 124.172 123.984 0.188 RESID 192 (K): H 9.005 9.005 8.776 0.229 RESID 193 (H): N 120.545 120.545 117.350 3.195 RESID 193 (H): H 8.314 8.314 8.235 0.079 RESID 194 (F): N 122.258 122.258 125.262 -3.004 RESID 194 (F): H 9.093 9.093 9.046 0.047 RESID 195 (T): N 118.977 118.977 121.019 -2.042 RESID 195 (T): H 8.943 8.943 8.714 0.229 RESID 196 (L): N 127.633 127.633 130.630 -2.997 RESID 196 (L): H 9.382 9.382 8.961 0.421 RESID 197 (K): N 122.163 122.163 125.880 -3.717 RESID 197 (K): H 8.893 8.893 8.707 0.186 RESID 198 (S): N 123.132 123.132 123.820 -0.688 RESID 198 (S): H 8.641 8.641 8.534 0.107 RESID 199 (D): N 118.369 118.369 119.109 -0.740 RESID 199 (D): H 9.135 9.135 8.308 0.827 RESID 200 (V): N 116.774 116.774 117.915 -1.141 RESID 200 (V): H 6.855 6.855 7.369 -0.514 RESID 201 (L): N 115.293 115.293 117.484 -2.191 RESID 201 (L): H 6.924 6.924 7.027 -0.102 RESID 202 (F): N 111.272 111.272 112.894 -1.622 RESID 202 (F): H 7.778 7.778 7.034 0.744 RESID 203 (N): N 119.638 119.638 120.201 -0.563 RESID 203 (N): H 8.508 8.508 8.798 -0.290 RESID 204 (F): N 120.488 120.488 118.403 2.085 RESID 204 (F): H 7.482 7.482 7.993 -0.511 RESID 205 (N): N 114.473 114.473 119.712 -5.239 RESID 205 (N): H 8.622 8.622 7.949 0.673 RESID 208 (T): N 109.984 109.984 112.233 -2.249 RESID 208 (T): H 7.197 7.197 7.806 -0.609 RESID 209 (L): N 124.628 124.628 123.423 1.205 RESID 209 (L): H 8.874 8.874 8.571 0.303 RESID 210 (K): N 123.663 123.663 123.203 0.460 RESID 210 (K): H 8.481 8.481 8.207 0.274 RESID 212 (E): N 118.009 118.009 116.262 1.747 RESID 212 (E): H 10.086 10.086 8.933 1.153 RESID 213 (G): N 110.379 110.379 108.544 1.835 RESID 213 (G): H 7.619 7.619 8.371 -0.752 RESID 214 (Q): N 121.362 121.362 121.823 -0.461 RESID 214 (Q): H 7.815 7.815 8.084 -0.269 RESID 215 (A): N 118.897 118.897 122.090 -3.193 RESID 215 (A): H 7.831 7.831 8.309 -0.478 RESID 216 (A): N 120.925 120.925 120.943 -0.018 RESID 216 (A): H 7.528 7.528 7.619 -0.091 RESID 217 (L): N 119.535 119.535 118.642 0.893 RESID 217 (L): H 7.930 7.930 7.999 -0.069 RESID 218 (D): N 123.523 123.523 120.080 3.443 RESID 218 (D): H 9.000 9.000 8.112 0.888 RESID 219 (Q): N 119.786 119.786 119.628 0.158 RESID 219 (Q): H 7.715 7.715 7.835 -0.120 RESID 220 (L): N 121.571 121.571 120.519 1.052 RESID 220 (L): H 7.750 7.750 8.224 -0.474 RESID 221 (Y): N 119.360 119.360 119.867 -0.507 RESID 221 (Y): H 8.841 8.841 7.833 1.008 RESID 222 (S): N 113.313 113.313 114.855 -1.542 RESID 222 (S): H 7.811 7.811 7.823 -0.012 RESID 223 (Q): N 118.639 118.639 118.409 0.230 RESID 223 (Q): H 7.670 7.670 7.470 0.200 RESID 224 (L): N 117.925 117.925 114.686 3.239 RESID 224 (L): H 7.578 7.578 7.435 0.143 RESID 225 (S): N 112.354 112.354 117.492 -5.138 RESID 225 (S): H 7.193 7.193 8.201 -1.008 RESID 226 (N): N 119.790 119.790 118.771 1.019 RESID 226 (N): H 8.240 8.240 7.710 0.530 RESID 227 (L): N 121.369 121.369 117.858 3.511 RESID 227 (L): H 7.523 7.523 7.147 0.376 RESID 228 (D): N 127.654 127.654 121.519 6.135 RESID 228 (D): H 8.908 8.908 8.201 0.707 RESID 230 (K): N 118.263 118.263 118.547 -0.284 RESID 230 (K): H 8.212 8.212 8.545 -0.333 RESID 231 (D): N 117.200 117.200 115.230 1.970 RESID 231 (D): H 8.521 8.521 7.753 0.768 RESID 232 (G): N 109.151 109.151 109.282 -0.131 RESID 232 (G): H 8.007 8.007 7.877 0.130 RESID 233 (S): N 116.106 116.106 115.939 0.167 RESID 233 (S): H 8.668 8.668 7.708 0.960 RESID 234 (V): N 121.897 121.897 128.680 -6.783 RESID 234 (V): H 9.039 9.039 8.506 0.533 RESID 235 (V): N 129.796 129.796 127.277 2.519 RESID 235 (V): H 9.227 9.227 8.268 0.959 RESID 236 (V): N 127.617 127.617 128.582 -0.965 RESID 236 (V): H 8.820 8.820 9.322 -0.502 RESID 237 (L): N 127.719 127.719 126.929 0.790 RESID 237 (L): H 9.732 9.732 8.352 1.380 RESID 238 (G): N 108.192 108.192 109.070 -0.878 RESID 238 (G): H 8.608 8.608 8.382 0.226 RESID 239 (Y): N 122.266 122.266 123.730 -1.464 RESID 239 (Y): H 8.546 8.546 8.351 0.195 RESID 240 (T): N 112.806 112.806 115.709 -2.903 RESID 240 (T): H 8.735 8.735 8.331 0.404 RESID 241 (D): N 114.484 114.484 118.372 -3.888 RESID 241 (D): H 7.098 7.098 8.422 -1.324 RESID 244 (G): N 114.651 114.651 108.457 6.194 RESID 244 (G): H 8.556 8.556 8.532 0.024 RESID 245 (S): N 115.483 115.483 115.676 -0.193 RESID 245 (S): H 8.386 8.386 7.919 0.467 RESID 246 (D): N 125.775 125.775 127.233 -1.458 RESID 246 (D): H 8.843 8.843 8.949 -0.106 RESID 247 (A): N 122.858 122.858 122.154 0.704 RESID 247 (A): H 8.493 8.493 8.400 0.093 RESID 248 (Y): N 120.739 120.739 119.828 0.911 RESID 248 (Y): H 7.837 7.837 7.505 0.332 RESID 249 (N): N 119.607 119.607 117.654 1.953 RESID 249 (N): H 8.653 8.653 8.299 0.354 RESID 250 (Q): N 122.604 122.604 121.482 1.122 RESID 250 (Q): H 8.697 8.697 8.583 0.114 RESID 251 (G): N 108.054 108.054 107.151 0.903 RESID 251 (G): H 7.806 7.806 8.141 -0.335 RESID 252 (L): N 122.869 122.869 121.803 1.066 RESID 252 (L): H 8.289 8.289 7.610 0.679 RESID 253 (S): N 114.363 114.363 114.904 -0.541 RESID 253 (S): H 8.476 8.476 8.478 -0.002 RESID 254 (E): N 125.148 125.148 121.593 3.555 RESID 254 (E): H 7.619 7.619 8.127 -0.508 RESID 255 (R): N 118.707 118.707 119.859 -1.152 RESID 255 (R): H 8.113 8.113 8.081 0.032 RESID 256 (R): N 119.645 119.645 119.085 0.560 RESID 256 (R): H 8.521 8.521 8.068 0.453 RESID 257 (A): N 121.005 121.005 121.420 -0.415 RESID 257 (A): H 7.900 7.900 8.274 -0.374 RESID 258 (Q): N 117.150 117.150 117.908 -0.758 RESID 258 (Q): H 8.503 8.503 8.588 -0.085 RESID 259 (S): N 116.383 116.383 116.396 -0.013 RESID 259 (S): H 8.365 8.365 8.688 -0.323 RESID 260 (V): N 121.286 121.286 121.856 -0.570 RESID 260 (V): H 7.644 7.644 8.686 -1.042 RESID 261 (V): N 120.921 120.921 121.396 -0.475 RESID 261 (V): H 8.116 8.116 8.035 0.081 RESID 262 (D): N 119.045 119.045 120.562 -1.517 RESID 262 (D): H 9.281 9.281 8.884 0.397 RESID 263 (Y): N 121.715 121.715 120.101 1.614 RESID 263 (Y): H 7.997 7.997 7.741 0.256 RESID 264 (L): N 120.621 120.621 119.596 1.025 RESID 264 (L): H 8.541 8.541 7.874 0.667 RESID 265 (I): N 122.604 122.604 120.336 2.268 RESID 265 (I): H 9.108 9.108 8.788 0.320 RESID 266 (S): N 118.909 118.909 115.195 3.714 RESID 266 (S): H 7.845 7.845 7.646 0.199 RESID 267 (K): N 119.433 119.433 118.821 0.612 RESID 267 (K): H 7.156 7.156 6.982 0.174 RESID 268 (G): N 102.890 102.890 107.686 -4.796 RESID 268 (G): H 7.367 7.367 7.981 -0.614 RESID 269 (I): N 125.099 125.099 121.273 3.826 RESID 269 (I): H 8.056 8.056 7.789 0.267 RESID 271 (A): N 125.137 125.137 125.777 -0.640 RESID 271 (A): H 8.715 8.715 8.534 0.181 RESID 272 (D): N 110.817 110.817 112.999 -2.182 RESID 272 (D): H 8.482 8.482 8.166 0.316 RESID 273 (K): N 117.412 117.412 119.452 -2.040 RESID 273 (K): H 7.887 7.887 7.641 0.246 RESID 274 (I): N 116.649 116.649 112.495 4.154 RESID 274 (I): H 7.339 7.339 7.304 0.035 RESID 275 (S): N 118.157 118.157 114.167 3.990 RESID 275 (S): H 7.936 7.936 8.181 -0.245 RESID 276 (A): N 123.086 123.086 128.989 -5.903 RESID 276 (A): H 8.679 8.679 8.681 -0.002 RESID 277 (R): N 119.691 119.691 121.710 -2.019 RESID 277 (R): H 9.013 9.013 8.368 0.645 RESID 278 (G): N 112.485 112.485 111.278 1.207 RESID 278 (G): H 9.350 9.350 8.678 0.672 RESID 279 (M): N 123.602 123.602 123.920 -0.318 RESID 279 (M): H 8.917 8.917 8.266 0.651 RESID 280 (G): N 110.641 110.641 107.103 3.538 RESID 280 (G): H 8.711 8.711 7.867 0.844 RESID 281 (E): N 122.478 122.478 121.808 0.670 RESID 281 (E): H 8.661 8.661 8.251 0.410 RESID 282 (S): N 117.410 117.410 115.743 1.667 RESID 282 (S): H 7.902 7.902 7.932 -0.030 RESID 283 (N): N 114.298 114.298 117.451 -3.153 RESID 283 (N): H 8.998 8.998 8.020 0.978 RESID 285 (V): N 124.829 124.829 120.177 4.652 RESID 285 (V): H 8.518 8.518 8.146 0.372 RESID 286 (T): N 113.159 113.159 114.765 -1.606 RESID 286 (T): H 10.189 10.189 8.058 2.131 RESID 287 (G): N 110.132 110.132 108.528 1.604 RESID 287 (G): H 7.312 7.312 8.617 -1.305 RESID 288 (N): N 126.937 126.937 117.191 9.746 RESID 288 (N): H 9.098 9.098 7.460 1.638 RESID 289 (T): N 115.267 115.267 118.446 -3.179 RESID 289 (T): H 8.611 8.611 8.644 -0.033 RESID 290 (C): N 117.405 117.405 120.220 -2.815 RESID 290 (C): H 8.551 8.551 8.263 0.288 RESID 291 (D): N 122.053 122.053 121.512 0.541 RESID 291 (D): H 8.687 8.687 7.901 0.786 RESID 292 (N): N 121.647 121.647 117.298 4.349 RESID 292 (N): H 8.755 8.755 8.473 0.282 RESID 293 (V): N 122.778 122.778 120.045 2.733 RESID 293 (V): H 7.398 7.398 7.429 -0.031 RESID 294 (K): N 125.245 125.245 124.540 0.705 RESID 294 (K): H 8.385 8.385 8.519 -0.134 RESID 295 (Q): N 120.298 120.298 120.259 0.039 RESID 295 (Q): H 7.778 7.778 7.771 0.007 RESID 296 (R): N 126.561 126.561 120.859 5.702 RESID 296 (R): H 8.793 8.793 8.797 -0.004 RESID 297 (A): N 119.550 119.550 122.123 -2.573 RESID 297 (A): H 8.687 8.687 8.539 0.148 RESID 298 (A): N 119.106 119.106 120.787 -1.681 RESID 298 (A): H 7.075 7.075 8.532 -1.457 RESID 299 (L): N 124.787 124.787 119.637 5.150 RESID 299 (L): H 8.705 8.705 7.415 1.290 RESID 300 (I): N 119.258 119.258 118.058 1.200 RESID 300 (I): H 8.318 8.318 7.777 0.541 RESID 301 (D): N 119.186 119.186 118.488 0.698 RESID 301 (D): H 7.489 7.489 7.798 -0.309 RESID 302 (C): N 122.732 122.732 119.114 3.618 RESID 302 (C): H 8.463 8.463 7.787 0.676 RESID 303 (L): N 114.848 114.848 120.358 -5.510 RESID 303 (L): H 8.087 8.087 8.159 -0.072 RESID 304 (A): N 122.942 122.942 123.702 -0.760 RESID 304 (A): H 7.335 7.335 7.436 -0.101 RESID 306 (D): N 112.399 112.399 116.714 -4.315 RESID 306 (D): H 8.061 8.061 7.638 0.423 RESID 307 (R): N 117.200 117.200 120.554 -3.354 RESID 307 (R): H 7.577 7.577 7.641 -0.064 RESID 308 (R): N 124.332 124.332 121.859 2.473 RESID 308 (R): H 7.753 7.753 8.598 -0.845 RESID 309 (V): N 118.897 118.897 122.025 -3.128 RESID 309 (V): H 9.020 9.020 8.679 0.341 RESID 310 (E): N 125.678 125.678 128.109 -2.431 RESID 310 (E): H 9.652 9.652 8.730 0.922 RESID 311 (I): N 122.760 122.760 126.671 -3.911 RESID 311 (I): H 9.405 9.405 8.731 0.674 RESID 312 (E): N 127.936 127.936 129.348 -1.412 RESID 312 (E): H 9.367 9.367 9.177 0.190 RESID 313 (V): N 126.568 126.568 126.119 0.449 RESID 313 (V): H 9.181 9.181 7.957 1.224 RESID 314 (K): N 128.273 128.273 127.331 0.942 RESID 314 (K): H 9.095 9.095 8.987 0.108 RESID 315 (G): N 108.188 108.188 113.995 -5.807 RESID 315 (G): H 8.446 8.446 8.385 0.061 RESID 316 (I): N 119.528 119.528 117.889 1.639 RESID 316 (I): H 7.953 7.953 7.179 0.774 RESID 317 (K): N 127.180 127.180 122.169 5.011 RESID 317 (K): H 8.210 8.210 8.583 -0.373 RESID 318 (D): N 122.691 122.691 118.486 4.205 RESID 318 (D): H 8.422 8.422 8.309 0.113 RESID 319 (V): N 120.583 120.583 123.048 -2.465 RESID 319 (V): H 8.223 8.223 8.449 -0.226 RESID 320 (V): N 124.833 124.833 127.349 -2.516 RESID 320 (V): H 8.361 8.361 8.559 -0.198 RESID 321 (T): N 119.444 119.444 119.456 -0.012 RESID 321 (T): H 8.351 8.351 8.245 0.106 RESID 322 (Q): N 124.373 124.373 120.575 3.798 RESID 322 (Q): H 8.458 8.458 8.656 -0.198 RESID 324 (Q): N 121.431 121.431 118.110 3.321 RESID 324 (Q): H 8.539 8.539 7.702 0.837 N HA C CA CB H RESID 190 (Q): -0.902 ----- ----- ----- ----- 0.361 RESID 191 (T): -4.378 ----- ----- ----- ----- -0.204 RESID 192 (K): 0.188 ----- ----- ----- ----- 0.229 RESID 193 (H): 3.195 ----- ----- ----- ----- 0.079 RESID 194 (F): -3.004 ----- ----- ----- ----- 0.047 RESID 195 (T): -2.042 ----- ----- ----- ----- 0.229 RESID 196 (L): -2.997 ----- ----- ----- ----- 0.421 RESID 197 (K): -3.717 ----- ----- ----- ----- 0.186 RESID 198 (S): -0.688 ----- ----- ----- ----- 0.107 RESID 199 (D): -0.740 ----- ----- ----- ----- 0.827 RESID 200 (V): -1.141 ----- ----- ----- ----- -0.514 RESID 201 (L): -2.191 ----- ----- ----- ----- -0.102 RESID 202 (F): -1.622 ----- ----- ----- ----- 0.744 RESID 203 (N): -0.563 ----- ----- ----- ----- -0.290 RESID 204 (F): 2.085 ----- ----- ----- ----- -0.511 RESID 205 (N): -5.239 ----- ----- ----- ----- 0.673 RESID 208 (T): -2.249 ----- ----- ----- ----- -0.609 RESID 209 (L): 1.205 ----- ----- ----- ----- 0.303 RESID 210 (K): 0.460 ----- ----- ----- ----- 0.274 RESID 212 (E): 1.747 ----- ----- ----- ----- 1.153 RESID 213 (G): 1.835 ----- ----- ----- ----- -0.752 RESID 214 (Q): -0.461 ----- ----- ----- ----- -0.269 RESID 215 (A): -3.193 ----- ----- ----- ----- -0.478 RESID 216 (A): -0.018 ----- ----- ----- ----- -0.091 RESID 217 (L): 0.893 ----- ----- ----- ----- -0.069 RESID 218 (D): 3.443 ----- ----- ----- ----- 0.888 RESID 219 (Q): 0.158 ----- ----- ----- ----- -0.120 RESID 220 (L): 1.052 ----- ----- ----- ----- -0.474 RESID 221 (Y): -0.507 ----- ----- ----- ----- 1.008 RESID 222 (S): -1.542 ----- ----- ----- ----- -0.012 RESID 223 (Q): 0.230 ----- ----- ----- ----- 0.200 RESID 224 (L): 3.239 ----- ----- ----- ----- 0.143 RESID 225 (S): -5.138 ----- ----- ----- ----- -1.008 RESID 226 (N): 1.019 ----- ----- ----- ----- 0.530 RESID 227 (L): 3.511 ----- ----- ----- ----- 0.376 RESID 228 (D): 6.135 ----- ----- ----- ----- 0.707 RESID 230 (K): -0.284 ----- ----- ----- ----- -0.333 RESID 231 (D): 1.970 ----- ----- ----- ----- 0.768 RESID 232 (G): -0.131 ----- ----- ----- ----- 0.130 RESID 233 (S): 0.167 ----- ----- ----- ----- 0.960 RESID 234 (V): -6.783 ----- ----- ----- ----- 0.533 RESID 235 (V): 2.519 ----- ----- ----- ----- 0.959 RESID 236 (V): -0.965 ----- ----- ----- ----- -0.502 RESID 237 (L): 0.790 ----- ----- ----- ----- 1.380 RESID 238 (G): -0.878 ----- ----- ----- ----- 0.226 RESID 239 (Y): -1.464 ----- ----- ----- ----- 0.195 RESID 240 (T): -2.903 ----- ----- ----- ----- 0.404 RESID 241 (D): -3.888 ----- ----- ----- ----- -1.324 RESID 244 (G): 6.194 ----- ----- ----- ----- 0.024 RESID 245 (S): -0.193 ----- ----- ----- ----- 0.467 RESID 246 (D): -1.458 ----- ----- ----- ----- -0.106 RESID 247 (A): 0.704 ----- ----- ----- ----- 0.093 RESID 248 (Y): 0.911 ----- ----- ----- ----- 0.332 RESID 249 (N): 1.953 ----- ----- ----- ----- 0.354 RESID 250 (Q): 1.122 ----- ----- ----- ----- 0.114 RESID 251 (G): 0.903 ----- ----- ----- ----- -0.335 RESID 252 (L): 1.066 ----- ----- ----- ----- 0.679 RESID 253 (S): -0.541 ----- ----- ----- ----- -0.002 RESID 254 (E): 3.555 ----- ----- ----- ----- -0.508 RESID 255 (R): -1.152 ----- ----- ----- ----- 0.032 RESID 256 (R): 0.560 ----- ----- ----- ----- 0.453 RESID 257 (A): -0.415 ----- ----- ----- ----- -0.374 RESID 258 (Q): -0.758 ----- ----- ----- ----- -0.085 RESID 259 (S): -0.013 ----- ----- ----- ----- -0.323 RESID 260 (V): -0.570 ----- ----- ----- ----- -1.042 RESID 261 (V): -0.475 ----- ----- ----- ----- 0.081 RESID 262 (D): -1.517 ----- ----- ----- ----- 0.397 RESID 263 (Y): 1.614 ----- ----- ----- ----- 0.256 RESID 264 (L): 1.025 ----- ----- ----- ----- 0.667 RESID 265 (I): 2.268 ----- ----- ----- ----- 0.320 RESID 266 (S): 3.714 ----- ----- ----- ----- 0.199 RESID 267 (K): 0.612 ----- ----- ----- ----- 0.174 RESID 268 (G): -4.796 ----- ----- ----- ----- -0.614 RESID 269 (I): 3.826 ----- ----- ----- ----- 0.267 RESID 271 (A): -0.640 ----- ----- ----- ----- 0.181 RESID 272 (D): -2.182 ----- ----- ----- ----- 0.316 RESID 273 (K): -2.040 ----- ----- ----- ----- 0.246 RESID 274 (I): 4.154 ----- ----- ----- ----- 0.035 RESID 275 (S): 3.990 ----- ----- ----- ----- -0.245 RESID 276 (A): -5.903 ----- ----- ----- ----- -0.002 RESID 277 (R): -2.019 ----- ----- ----- ----- 0.645 RESID 278 (G): 1.207 ----- ----- ----- ----- 0.672 RESID 279 (M): -0.318 ----- ----- ----- ----- 0.651 RESID 280 (G): 3.538 ----- ----- ----- ----- 0.844 RESID 281 (E): 0.670 ----- ----- ----- ----- 0.410 RESID 282 (S): 1.667 ----- ----- ----- ----- -0.030 RESID 283 (N): -3.153 ----- ----- ----- ----- 0.978 RESID 285 (V): 4.652 ----- ----- ----- ----- 0.372 RESID 286 (T): -1.606 ----- ----- ----- ----- 2.131 RESID 287 (G): 1.604 ----- ----- ----- ----- -1.305 RESID 288 (N): 9.746 ----- ----- ----- ----- 1.638 RESID 289 (T): -3.179 ----- ----- ----- ----- -0.033 RESID 290 (C): -2.815 ----- ----- ----- ----- 0.288 RESID 291 (D): 0.541 ----- ----- ----- ----- 0.786 RESID 292 (N): 4.349 ----- ----- ----- ----- 0.282 RESID 293 (V): 2.733 ----- ----- ----- ----- -0.031 RESID 294 (K): 0.705 ----- ----- ----- ----- -0.134 RESID 295 (Q): 0.039 ----- ----- ----- ----- 0.007 RESID 296 (R): 5.702 ----- ----- ----- ----- -0.004 RESID 297 (A): -2.573 ----- ----- ----- ----- 0.148 RESID 298 (A): -1.681 ----- ----- ----- ----- -1.457 RESID 299 (L): 5.150 ----- ----- ----- ----- 1.290 RESID 300 (I): 1.200 ----- ----- ----- ----- 0.541 RESID 301 (D): 0.698 ----- ----- ----- ----- -0.309 RESID 302 (C): 3.618 ----- ----- ----- ----- 0.676 RESID 303 (L): -5.510 ----- ----- ----- ----- -0.072 RESID 304 (A): -0.760 ----- ----- ----- ----- -0.101 RESID 306 (D): -4.315 ----- ----- ----- ----- 0.423 RESID 307 (R): -3.354 ----- ----- ----- ----- -0.064 RESID 308 (R): 2.473 ----- ----- ----- ----- -0.845 RESID 309 (V): -3.128 ----- ----- ----- ----- 0.341 RESID 310 (E): -2.431 ----- ----- ----- ----- 0.922 RESID 311 (I): -3.911 ----- ----- ----- ----- 0.674 RESID 312 (E): -1.412 ----- ----- ----- ----- 0.190 RESID 313 (V): 0.449 ----- ----- ----- ----- 1.224 RESID 314 (K): 0.942 ----- ----- ----- ----- 0.108 RESID 315 (G): -5.807 ----- ----- ----- ----- 0.061 RESID 316 (I): 1.639 ----- ----- ----- ----- 0.774 RESID 317 (K): 5.011 ----- ----- ----- ----- -0.373 RESID 318 (D): 4.205 ----- ----- ----- ----- 0.113 RESID 319 (V): -2.465 ----- ----- ----- ----- -0.226 RESID 320 (V): -2.516 ----- ----- ----- ----- -0.198 RESID 321 (T): -0.012 ----- ----- ----- ----- 0.106 RESID 322 (Q): 3.798 ----- ----- ----- ----- -0.198 RESID 324 (Q): 3.321 ----- ----- ----- ----- 0.837 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 126 Average Difference: -0.080 +/- 2.866 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.595 ppm Count: 126 Average Difference: -0.181 +/- 0.569 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 124.817 -3.486 RESID 189 (V): H 8.262 8.262 8.261 0.001 RESID 190 (Q): N 124.616 124.616 128.089 -3.473 RESID 190 (Q): H 8.794 8.794 8.644 0.150 RESID 191 (T): N 116.998 116.998 120.446 -3.448 RESID 191 (T): H 8.325 8.325 8.233 0.092 RESID 192 (K): N 124.172 124.172 128.004 -3.832 RESID 192 (K): H 9.005 9.005 8.967 0.038 RESID 193 (H): N 120.545 120.545 122.778 -2.233 RESID 193 (H): H 8.314 8.314 8.089 0.225 RESID 194 (F): N 122.258 122.258 121.780 0.478 RESID 194 (F): H 9.093 9.093 9.461 -0.368 RESID 195 (T): N 118.977 118.977 120.997 -2.020 RESID 195 (T): H 8.943 8.943 8.685 0.258 RESID 196 (L): N 127.633 127.633 131.204 -3.571 RESID 196 (L): H 9.382 9.382 9.078 0.304 RESID 197 (K): N 122.163 122.163 125.105 -2.942 RESID 197 (K): H 8.893 8.893 8.688 0.205 RESID 198 (S): N 123.132 123.132 123.551 -0.419 RESID 198 (S): H 8.641 8.641 8.585 0.056 RESID 199 (D): N 118.369 118.369 120.983 -2.614 RESID 199 (D): H 9.135 9.135 8.277 0.858 RESID 200 (V): N 116.774 116.774 117.582 -0.808 RESID 200 (V): H 6.855 6.855 7.238 -0.383 RESID 201 (L): N 115.293 115.293 116.993 -1.700 RESID 201 (L): H 6.924 6.924 7.141 -0.217 RESID 202 (F): N 111.272 111.272 112.919 -1.647 RESID 202 (F): H 7.778 7.778 6.998 0.780 RESID 203 (N): N 119.638 119.638 120.478 -0.840 RESID 203 (N): H 8.508 8.508 8.494 0.014 RESID 204 (F): N 120.488 120.488 116.514 3.974 RESID 204 (F): H 7.482 7.482 6.683 0.799 RESID 205 (N): N 114.473 114.473 121.091 -6.618 RESID 205 (N): H 8.622 8.622 7.507 1.115 RESID 208 (T): N 109.984 109.984 114.802 -4.818 RESID 208 (T): H 7.197 7.197 7.721 -0.524 RESID 209 (L): N 124.628 124.628 127.721 -3.093 RESID 209 (L): H 8.874 8.874 8.516 0.358 RESID 210 (K): N 123.663 123.663 123.175 0.488 RESID 210 (K): H 8.481 8.481 7.748 0.733 RESID 212 (E): N 118.009 118.009 116.787 1.222 RESID 212 (E): H 10.086 10.086 8.860 1.226 RESID 213 (G): N 110.379 110.379 107.895 2.484 RESID 213 (G): H 7.619 7.619 8.368 -0.749 RESID 214 (Q): N 121.362 121.362 122.047 -0.685 RESID 214 (Q): H 7.815 7.815 8.081 -0.266 RESID 215 (A): N 118.897 118.897 122.128 -3.231 RESID 215 (A): H 7.831 7.831 8.490 -0.659 RESID 216 (A): N 120.925 120.925 120.580 0.345 RESID 216 (A): H 7.528 7.528 7.619 -0.091 RESID 217 (L): N 119.535 119.535 118.835 0.700 RESID 217 (L): H 7.930 7.930 7.908 0.022 RESID 218 (D): N 123.523 123.523 120.542 2.981 RESID 218 (D): H 9.000 9.000 8.153 0.847 RESID 219 (Q): N 119.786 119.786 119.280 0.506 RESID 219 (Q): H 7.715 7.715 7.932 -0.217 RESID 220 (L): N 121.571 121.571 121.247 0.324 RESID 220 (L): H 7.750 7.750 7.865 -0.115 RESID 221 (Y): N 119.360 119.360 119.647 -0.287 RESID 221 (Y): H 8.841 8.841 7.887 0.954 RESID 222 (S): N 113.313 113.313 114.665 -1.352 RESID 222 (S): H 7.811 7.811 7.954 -0.143 RESID 223 (Q): N 118.639 118.639 118.646 -0.007 RESID 223 (Q): H 7.670 7.670 7.593 0.077 RESID 224 (L): N 117.925 117.925 116.049 1.876 RESID 224 (L): H 7.578 7.578 7.270 0.308 RESID 225 (S): N 112.354 112.354 116.369 -4.015 RESID 225 (S): H 7.193 7.193 8.164 -0.971 RESID 226 (N): N 119.790 119.790 117.980 1.810 RESID 226 (N): H 8.240 8.240 7.947 0.293 RESID 227 (L): N 121.369 121.369 117.098 4.271 RESID 227 (L): H 7.523 7.523 7.067 0.456 RESID 228 (D): N 127.654 127.654 121.298 6.356 RESID 228 (D): H 8.908 8.908 8.217 0.691 RESID 230 (K): N 118.263 118.263 118.669 -0.406 RESID 230 (K): H 8.212 8.212 7.869 0.343 RESID 231 (D): N 117.200 117.200 116.728 0.472 RESID 231 (D): H 8.521 8.521 7.708 0.813 RESID 232 (G): N 109.151 109.151 109.019 0.132 RESID 232 (G): H 8.007 8.007 8.212 -0.205 RESID 233 (S): N 116.106 116.106 115.516 0.590 RESID 233 (S): H 8.668 8.668 7.469 1.199 RESID 234 (V): N 121.897 121.897 128.586 -6.689 RESID 234 (V): H 9.039 9.039 8.468 0.571 RESID 235 (V): N 129.796 129.796 126.842 2.954 RESID 235 (V): H 9.227 9.227 8.576 0.651 RESID 236 (V): N 127.617 127.617 128.791 -1.174 RESID 236 (V): H 8.820 8.820 9.330 -0.510 RESID 237 (L): N 127.719 127.719 127.785 -0.066 RESID 237 (L): H 9.732 9.732 8.440 1.292 RESID 238 (G): N 108.192 108.192 109.359 -1.167 RESID 238 (G): H 8.608 8.608 8.463 0.145 RESID 239 (Y): N 122.266 122.266 123.446 -1.180 RESID 239 (Y): H 8.546 8.546 8.392 0.154 RESID 240 (T): N 112.806 112.806 116.623 -3.817 RESID 240 (T): H 8.735 8.735 8.449 0.286 RESID 241 (D): N 114.484 114.484 120.177 -5.693 RESID 241 (D): H 7.098 7.098 8.316 -1.218 RESID 244 (G): N 114.651 114.651 107.309 7.342 RESID 244 (G): H 8.556 8.556 8.444 0.112 RESID 245 (S): N 115.483 115.483 115.673 -0.190 RESID 245 (S): H 8.386 8.386 7.641 0.745 RESID 246 (D): N 125.775 125.775 130.562 -4.787 RESID 246 (D): H 8.843 8.843 8.965 -0.122 RESID 247 (A): N 122.858 122.858 123.130 -0.272 RESID 247 (A): H 8.493 8.493 7.983 0.510 RESID 248 (Y): N 120.739 120.739 119.815 0.924 RESID 248 (Y): H 7.837 7.837 8.239 -0.402 RESID 249 (N): N 119.607 119.607 117.876 1.731 RESID 249 (N): H 8.653 8.653 8.466 0.187 RESID 250 (Q): N 122.604 122.604 119.147 3.457 RESID 250 (Q): H 8.697 8.697 8.828 -0.131 RESID 251 (G): N 108.054 108.054 107.862 0.192 RESID 251 (G): H 7.806 7.806 8.264 -0.458 RESID 252 (L): N 122.869 122.869 121.780 1.089 RESID 252 (L): H 8.289 8.289 7.721 0.568 RESID 253 (S): N 114.363 114.363 114.991 -0.628 RESID 253 (S): H 8.476 8.476 8.335 0.141 RESID 254 (E): N 125.148 125.148 121.720 3.428 RESID 254 (E): H 7.619 7.619 8.255 -0.636 RESID 255 (R): N 118.707 118.707 118.664 0.043 RESID 255 (R): H 8.113 8.113 7.944 0.169 RESID 256 (R): N 119.645 119.645 120.068 -0.423 RESID 256 (R): H 8.521 8.521 8.230 0.291 RESID 257 (A): N 121.005 121.005 120.228 0.777 RESID 257 (A): H 7.900 7.900 8.007 -0.107 RESID 258 (Q): N 117.150 117.150 119.028 -1.878 RESID 258 (Q): H 8.503 8.503 8.275 0.228 RESID 259 (S): N 116.383 116.383 116.083 0.300 RESID 259 (S): H 8.365 8.365 8.623 -0.258 RESID 260 (V): N 121.286 121.286 121.698 -0.412 RESID 260 (V): H 7.644 7.644 7.956 -0.312 RESID 261 (V): N 120.921 120.921 120.855 0.066 RESID 261 (V): H 8.116 8.116 8.093 0.023 RESID 262 (D): N 119.045 119.045 120.438 -1.393 RESID 262 (D): H 9.281 9.281 8.657 0.624 RESID 263 (Y): N 121.715 121.715 120.059 1.656 RESID 263 (Y): H 7.997 7.997 7.679 0.318 RESID 264 (L): N 120.621 120.621 120.153 0.468 RESID 264 (L): H 8.541 8.541 8.005 0.536 RESID 265 (I): N 122.604 122.604 119.995 2.609 RESID 265 (I): H 9.108 9.108 8.662 0.446 RESID 266 (S): N 118.909 118.909 115.899 3.010 RESID 266 (S): H 7.845 7.845 7.876 -0.031 RESID 267 (K): N 119.433 119.433 119.988 -0.555 RESID 267 (K): H 7.156 7.156 7.020 0.136 RESID 268 (G): N 102.890 102.890 107.394 -4.504 RESID 268 (G): H 7.367 7.367 8.087 -0.720 RESID 269 (I): N 125.099 125.099 121.384 3.715 RESID 269 (I): H 8.056 8.056 7.743 0.313 RESID 271 (A): N 125.137 125.137 126.326 -1.189 RESID 271 (A): H 8.715 8.715 8.600 0.115 RESID 272 (D): N 110.817 110.817 115.299 -4.482 RESID 272 (D): H 8.482 8.482 8.342 0.140 RESID 273 (K): N 117.412 117.412 118.671 -1.259 RESID 273 (K): H 7.887 7.887 7.713 0.174 RESID 274 (I): N 116.649 116.649 112.404 4.245 RESID 274 (I): H 7.339 7.339 7.267 0.072 RESID 275 (S): N 118.157 118.157 114.338 3.819 RESID 275 (S): H 7.936 7.936 8.059 -0.123 RESID 276 (A): N 123.086 123.086 128.617 -5.531 RESID 276 (A): H 8.679 8.679 8.580 0.099 RESID 277 (R): N 119.691 119.691 125.287 -5.596 RESID 277 (R): H 9.013 9.013 8.915 0.098 RESID 278 (G): N 112.485 112.485 112.412 0.073 RESID 278 (G): H 9.350 9.350 8.729 0.621 RESID 279 (M): N 123.602 123.602 125.445 -1.843 RESID 279 (M): H 8.917 8.917 7.884 1.033 RESID 280 (G): N 110.641 110.641 107.332 3.309 RESID 280 (G): H 8.711 8.711 7.728 0.983 RESID 281 (E): N 122.478 122.478 121.953 0.525 RESID 281 (E): H 8.661 8.661 8.490 0.171 RESID 282 (S): N 117.410 117.410 115.468 1.942 RESID 282 (S): H 7.902 7.902 8.039 -0.137 RESID 283 (N): N 114.298 114.298 118.738 -4.440 RESID 283 (N): H 8.998 8.998 8.297 0.701 RESID 285 (V): N 124.829 124.829 117.034 7.795 RESID 285 (V): H 8.518 8.518 8.362 0.156 RESID 286 (T): N 113.159 113.159 116.084 -2.925 RESID 286 (T): H 10.189 10.189 7.905 2.284 RESID 287 (G): N 110.132 110.132 108.210 1.922 RESID 287 (G): H 7.312 7.312 8.974 -1.662 RESID 288 (N): N 126.937 126.937 117.211 9.726 RESID 288 (N): H 9.098 9.098 7.555 1.543 RESID 289 (T): N 115.267 115.267 118.879 -3.612 RESID 289 (T): H 8.611 8.611 8.236 0.375 RESID 290 (C): N 117.405 117.405 120.180 -2.775 RESID 290 (C): H 8.551 8.551 8.477 0.074 RESID 291 (D): N 122.053 122.053 122.621 -0.568 RESID 291 (D): H 8.687 8.687 7.545 1.142 RESID 292 (N): N 121.647 121.647 116.123 5.524 RESID 292 (N): H 8.755 8.755 8.140 0.615 RESID 293 (V): N 122.778 122.778 119.506 3.272 RESID 293 (V): H 7.398 7.398 7.379 0.019 RESID 294 (K): N 125.245 125.245 124.812 0.433 RESID 294 (K): H 8.385 8.385 8.557 -0.172 RESID 295 (Q): N 120.298 120.298 117.462 2.836 RESID 295 (Q): H 7.778 7.778 7.688 0.090 RESID 296 (R): N 126.561 126.561 125.954 0.607 RESID 296 (R): H 8.793 8.793 9.067 -0.274 RESID 297 (A): N 119.550 119.550 121.542 -1.992 RESID 297 (A): H 8.687 8.687 8.421 0.266 RESID 298 (A): N 119.106 119.106 120.623 -1.517 RESID 298 (A): H 7.075 7.075 8.328 -1.253 RESID 299 (L): N 124.787 124.787 120.078 4.709 RESID 299 (L): H 8.705 8.705 7.957 0.748 RESID 300 (I): N 119.258 119.258 118.352 0.906 RESID 300 (I): H 8.318 8.318 8.033 0.285 RESID 301 (D): N 119.186 119.186 117.911 1.275 RESID 301 (D): H 7.489 7.489 7.934 -0.445 RESID 302 (C): N 122.732 122.732 118.382 4.350 RESID 302 (C): H 8.463 8.463 7.715 0.748 RESID 303 (L): N 114.848 114.848 118.896 -4.048 RESID 303 (L): H 8.087 8.087 8.085 0.002 RESID 304 (A): N 122.942 122.942 123.315 -0.373 RESID 304 (A): H 7.335 7.335 7.540 -0.205 RESID 306 (D): N 112.399 112.399 117.159 -4.760 RESID 306 (D): H 8.061 8.061 7.942 0.119 RESID 307 (R): N 117.200 117.200 120.621 -3.421 RESID 307 (R): H 7.577 7.577 7.683 -0.106 RESID 308 (R): N 124.332 124.332 121.542 2.790 RESID 308 (R): H 7.753 7.753 8.531 -0.778 RESID 309 (V): N 118.897 118.897 122.705 -3.808 RESID 309 (V): H 9.020 9.020 8.699 0.321 RESID 310 (E): N 125.678 125.678 128.816 -3.138 RESID 310 (E): H 9.652 9.652 8.535 1.117 RESID 311 (I): N 122.760 122.760 126.785 -4.025 RESID 311 (I): H 9.405 9.405 9.072 0.333 RESID 312 (E): N 127.936 127.936 129.410 -1.474 RESID 312 (E): H 9.367 9.367 9.267 0.100 RESID 313 (V): N 126.568 126.568 127.178 -0.610 RESID 313 (V): H 9.181 9.181 8.726 0.455 RESID 314 (K): N 128.273 128.273 127.554 0.719 RESID 314 (K): H 9.095 9.095 8.773 0.322 RESID 315 (G): N 108.188 108.188 112.512 -4.324 RESID 315 (G): H 8.446 8.446 8.705 -0.259 RESID 316 (I): N 119.528 119.528 117.150 2.378 RESID 316 (I): H 7.953 7.953 7.146 0.807 RESID 317 (K): N 127.180 127.180 122.396 4.784 RESID 317 (K): H 8.210 8.210 8.427 -0.217 RESID 318 (D): N 122.691 122.691 117.903 4.788 RESID 318 (D): H 8.422 8.422 8.326 0.096 RESID 319 (V): N 120.583 120.583 121.184 -0.601 RESID 319 (V): H 8.223 8.223 8.262 -0.039 RESID 320 (V): N 124.833 124.833 128.834 -4.001 RESID 320 (V): H 8.361 8.361 8.254 0.107 RESID 321 (T): N 119.444 119.444 120.714 -1.270 RESID 321 (T): H 8.351 8.351 8.375 -0.024 RESID 322 (Q): N 124.373 124.373 125.678 -1.305 RESID 322 (Q): H 8.458 8.458 8.486 -0.028 RESID 324 (Q): N 121.431 121.431 121.054 0.377 RESID 324 (Q): H 8.539 8.539 8.632 -0.093 N HA C CA CB H RESID 190 (Q): -3.473 ----- ----- ----- ----- 0.150 RESID 191 (T): -3.448 ----- ----- ----- ----- 0.092 RESID 192 (K): -3.832 ----- ----- ----- ----- 0.038 RESID 193 (H): -2.233 ----- ----- ----- ----- 0.225 RESID 194 (F): 0.478 ----- ----- ----- ----- -0.368 RESID 195 (T): -2.020 ----- ----- ----- ----- 0.258 RESID 196 (L): -3.571 ----- ----- ----- ----- 0.304 RESID 197 (K): -2.942 ----- ----- ----- ----- 0.205 RESID 198 (S): -0.419 ----- ----- ----- ----- 0.056 RESID 199 (D): -2.614 ----- ----- ----- ----- 0.858 RESID 200 (V): -0.808 ----- ----- ----- ----- -0.383 RESID 201 (L): -1.700 ----- ----- ----- ----- -0.217 RESID 202 (F): -1.647 ----- ----- ----- ----- 0.780 RESID 203 (N): -0.840 ----- ----- ----- ----- 0.014 RESID 204 (F): 3.974 ----- ----- ----- ----- 0.799 RESID 205 (N): -6.618 ----- ----- ----- ----- 1.115 RESID 208 (T): -4.818 ----- ----- ----- ----- -0.524 RESID 209 (L): -3.093 ----- ----- ----- ----- 0.358 RESID 210 (K): 0.488 ----- ----- ----- ----- 0.733 RESID 212 (E): 1.222 ----- ----- ----- ----- 1.226 RESID 213 (G): 2.484 ----- ----- ----- ----- -0.749 RESID 214 (Q): -0.685 ----- ----- ----- ----- -0.266 RESID 215 (A): -3.231 ----- ----- ----- ----- -0.659 RESID 216 (A): 0.345 ----- ----- ----- ----- -0.091 RESID 217 (L): 0.700 ----- ----- ----- ----- 0.022 RESID 218 (D): 2.981 ----- ----- ----- ----- 0.847 RESID 219 (Q): 0.506 ----- ----- ----- ----- -0.217 RESID 220 (L): 0.324 ----- ----- ----- ----- -0.115 RESID 221 (Y): -0.287 ----- ----- ----- ----- 0.954 RESID 222 (S): -1.352 ----- ----- ----- ----- -0.143 RESID 223 (Q): -0.007 ----- ----- ----- ----- 0.077 RESID 224 (L): 1.876 ----- ----- ----- ----- 0.308 RESID 225 (S): -4.015 ----- ----- ----- ----- -0.971 RESID 226 (N): 1.810 ----- ----- ----- ----- 0.293 RESID 227 (L): 4.271 ----- ----- ----- ----- 0.456 RESID 228 (D): 6.356 ----- ----- ----- ----- 0.691 RESID 230 (K): -0.406 ----- ----- ----- ----- 0.343 RESID 231 (D): 0.472 ----- ----- ----- ----- 0.813 RESID 232 (G): 0.132 ----- ----- ----- ----- -0.205 RESID 233 (S): 0.590 ----- ----- ----- ----- 1.199 RESID 234 (V): -6.689 ----- ----- ----- ----- 0.571 RESID 235 (V): 2.954 ----- ----- ----- ----- 0.651 RESID 236 (V): -1.174 ----- ----- ----- ----- -0.510 RESID 237 (L): -0.066 ----- ----- ----- ----- 1.292 RESID 238 (G): -1.167 ----- ----- ----- ----- 0.145 RESID 239 (Y): -1.180 ----- ----- ----- ----- 0.154 RESID 240 (T): -3.817 ----- ----- ----- ----- 0.286 RESID 241 (D): -5.693 ----- ----- ----- ----- -1.218 RESID 244 (G): 7.342 ----- ----- ----- ----- 0.112 RESID 245 (S): -0.190 ----- ----- ----- ----- 0.745 RESID 246 (D): -4.787 ----- ----- ----- ----- -0.122 RESID 247 (A): -0.272 ----- ----- ----- ----- 0.510 RESID 248 (Y): 0.924 ----- ----- ----- ----- -0.402 RESID 249 (N): 1.731 ----- ----- ----- ----- 0.187 RESID 250 (Q): 3.457 ----- ----- ----- ----- -0.131 RESID 251 (G): 0.192 ----- ----- ----- ----- -0.458 RESID 252 (L): 1.089 ----- ----- ----- ----- 0.568 RESID 253 (S): -0.628 ----- ----- ----- ----- 0.141 RESID 254 (E): 3.428 ----- ----- ----- ----- -0.636 RESID 255 (R): 0.043 ----- ----- ----- ----- 0.169 RESID 256 (R): -0.423 ----- ----- ----- ----- 0.291 RESID 257 (A): 0.777 ----- ----- ----- ----- -0.107 RESID 258 (Q): -1.878 ----- ----- ----- ----- 0.228 RESID 259 (S): 0.300 ----- ----- ----- ----- -0.258 RESID 260 (V): -0.412 ----- ----- ----- ----- -0.312 RESID 261 (V): 0.066 ----- ----- ----- ----- 0.023 RESID 262 (D): -1.393 ----- ----- ----- ----- 0.624 RESID 263 (Y): 1.656 ----- ----- ----- ----- 0.318 RESID 264 (L): 0.468 ----- ----- ----- ----- 0.536 RESID 265 (I): 2.609 ----- ----- ----- ----- 0.446 RESID 266 (S): 3.010 ----- ----- ----- ----- -0.031 RESID 267 (K): -0.555 ----- ----- ----- ----- 0.136 RESID 268 (G): -4.504 ----- ----- ----- ----- -0.720 RESID 269 (I): 3.715 ----- ----- ----- ----- 0.313 RESID 271 (A): -1.189 ----- ----- ----- ----- 0.115 RESID 272 (D): -4.482 ----- ----- ----- ----- 0.140 RESID 273 (K): -1.259 ----- ----- ----- ----- 0.174 RESID 274 (I): 4.245 ----- ----- ----- ----- 0.072 RESID 275 (S): 3.819 ----- ----- ----- ----- -0.123 RESID 276 (A): -5.531 ----- ----- ----- ----- 0.099 RESID 277 (R): -5.596 ----- ----- ----- ----- 0.098 RESID 278 (G): 0.073 ----- ----- ----- ----- 0.621 RESID 279 (M): -1.843 ----- ----- ----- ----- 1.033 RESID 280 (G): 3.309 ----- ----- ----- ----- 0.983 RESID 281 (E): 0.525 ----- ----- ----- ----- 0.171 RESID 282 (S): 1.942 ----- ----- ----- ----- -0.137 RESID 283 (N): -4.440 ----- ----- ----- ----- 0.701 RESID 285 (V): 7.795 ----- ----- ----- ----- 0.156 RESID 286 (T): -2.925 ----- ----- ----- ----- 2.284 RESID 287 (G): 1.922 ----- ----- ----- ----- -1.662 RESID 288 (N): 9.726 ----- ----- ----- ----- 1.543 RESID 289 (T): -3.612 ----- ----- ----- ----- 0.375 RESID 290 (C): -2.775 ----- ----- ----- ----- 0.074 RESID 291 (D): -0.568 ----- ----- ----- ----- 1.142 RESID 292 (N): 5.524 ----- ----- ----- ----- 0.615 RESID 293 (V): 3.272 ----- ----- ----- ----- 0.019 RESID 294 (K): 0.433 ----- ----- ----- ----- -0.172 RESID 295 (Q): 2.836 ----- ----- ----- ----- 0.090 RESID 296 (R): 0.607 ----- ----- ----- ----- -0.274 RESID 297 (A): -1.992 ----- ----- ----- ----- 0.266 RESID 298 (A): -1.517 ----- ----- ----- ----- -1.253 RESID 299 (L): 4.709 ----- ----- ----- ----- 0.748 RESID 300 (I): 0.906 ----- ----- ----- ----- 0.285 RESID 301 (D): 1.275 ----- ----- ----- ----- -0.445 RESID 302 (C): 4.350 ----- ----- ----- ----- 0.748 RESID 303 (L): -4.048 ----- ----- ----- ----- 0.002 RESID 304 (A): -0.373 ----- ----- ----- ----- -0.205 RESID 306 (D): -4.760 ----- ----- ----- ----- 0.119 RESID 307 (R): -3.421 ----- ----- ----- ----- -0.106 RESID 308 (R): 2.790 ----- ----- ----- ----- -0.778 RESID 309 (V): -3.808 ----- ----- ----- ----- 0.321 RESID 310 (E): -3.138 ----- ----- ----- ----- 1.117 RESID 311 (I): -4.025 ----- ----- ----- ----- 0.333 RESID 312 (E): -1.474 ----- ----- ----- ----- 0.100 RESID 313 (V): -0.610 ----- ----- ----- ----- 0.455 RESID 314 (K): 0.719 ----- ----- ----- ----- 0.322 RESID 315 (G): -4.324 ----- ----- ----- ----- -0.259 RESID 316 (I): 2.378 ----- ----- ----- ----- 0.807 RESID 317 (K): 4.784 ----- ----- ----- ----- -0.217 RESID 318 (D): 4.788 ----- ----- ----- ----- 0.096 RESID 319 (V): -0.601 ----- ----- ----- ----- -0.039 RESID 320 (V): -4.001 ----- ----- ----- ----- 0.107 RESID 321 (T): -1.270 ----- ----- ----- ----- -0.024 RESID 322 (Q): -1.305 ----- ----- ----- ----- -0.028 RESID 324 (Q): 0.377 ----- ----- ----- ----- -0.093 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 126 Average Difference: 0.249 +/- 3.098 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.585 ppm Count: 126 Average Difference: -0.178 +/- 0.559 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 123.774 -2.443 RESID 189 (V): H 8.262 8.262 8.253 0.009 RESID 190 (Q): N 124.616 124.616 127.248 -2.632 RESID 190 (Q): H 8.794 8.794 8.639 0.155 RESID 191 (T): N 116.998 116.998 118.742 -1.744 RESID 191 (T): H 8.325 8.325 8.204 0.121 RESID 192 (K): N 124.172 124.172 122.932 1.240 RESID 192 (K): H 9.005 9.005 8.366 0.639 RESID 193 (H): N 120.545 120.545 124.654 -4.109 RESID 193 (H): H 8.314 8.314 8.213 0.101 RESID 194 (F): N 122.258 122.258 124.740 -2.482 RESID 194 (F): H 9.093 9.093 8.850 0.243 RESID 195 (T): N 118.977 118.977 121.607 -2.630 RESID 195 (T): H 8.943 8.943 8.719 0.224 RESID 196 (L): N 127.633 127.633 130.432 -2.799 RESID 196 (L): H 9.382 9.382 8.726 0.656 RESID 197 (K): N 122.163 122.163 125.840 -3.677 RESID 197 (K): H 8.893 8.893 8.764 0.129 RESID 198 (S): N 123.132 123.132 123.615 -0.483 RESID 198 (S): H 8.641 8.641 8.706 -0.065 RESID 199 (D): N 118.369 118.369 121.372 -3.003 RESID 199 (D): H 9.135 9.135 8.291 0.844 RESID 200 (V): N 116.774 116.774 117.832 -1.058 RESID 200 (V): H 6.855 6.855 7.329 -0.474 RESID 201 (L): N 115.293 115.293 117.530 -2.237 RESID 201 (L): H 6.924 6.924 7.109 -0.185 RESID 202 (F): N 111.272 111.272 111.693 -0.421 RESID 202 (F): H 7.778 7.778 7.127 0.651 RESID 203 (N): N 119.638 119.638 120.836 -1.198 RESID 203 (N): H 8.508 8.508 8.857 -0.349 RESID 204 (F): N 120.488 120.488 118.945 1.543 RESID 204 (F): H 7.482 7.482 8.605 -1.123 RESID 205 (N): N 114.473 114.473 117.859 -3.386 RESID 205 (N): H 8.622 8.622 8.011 0.611 RESID 208 (T): N 109.984 109.984 113.037 -3.053 RESID 208 (T): H 7.197 7.197 7.911 -0.714 RESID 209 (L): N 124.628 124.628 123.831 0.797 RESID 209 (L): H 8.874 8.874 8.497 0.377 RESID 210 (K): N 123.663 123.663 122.949 0.714 RESID 210 (K): H 8.481 8.481 7.903 0.578 RESID 212 (E): N 118.009 118.009 116.788 1.221 RESID 212 (E): H 10.086 10.086 8.900 1.186 RESID 213 (G): N 110.379 110.379 108.262 2.117 RESID 213 (G): H 7.619 7.619 8.306 -0.687 RESID 214 (Q): N 121.362 121.362 122.012 -0.650 RESID 214 (Q): H 7.815 7.815 8.119 -0.304 RESID 215 (A): N 118.897 118.897 122.059 -3.162 RESID 215 (A): H 7.831 7.831 8.271 -0.440 RESID 216 (A): N 120.925 120.925 120.592 0.333 RESID 216 (A): H 7.528 7.528 7.662 -0.134 RESID 217 (L): N 119.535 119.535 118.697 0.838 RESID 217 (L): H 7.930 7.930 7.889 0.041 RESID 218 (D): N 123.523 123.523 120.601 2.922 RESID 218 (D): H 9.000 9.000 8.112 0.888 RESID 219 (Q): N 119.786 119.786 119.233 0.553 RESID 219 (Q): H 7.715 7.715 7.909 -0.194 RESID 220 (L): N 121.571 121.571 121.595 -0.024 RESID 220 (L): H 7.750 7.750 7.933 -0.183 RESID 221 (Y): N 119.360 119.360 119.540 -0.180 RESID 221 (Y): H 8.841 8.841 7.893 0.948 RESID 222 (S): N 113.313 113.313 114.902 -1.589 RESID 222 (S): H 7.811 7.811 7.891 -0.080 RESID 223 (Q): N 118.639 118.639 118.719 -0.080 RESID 223 (Q): H 7.670 7.670 7.549 0.121 RESID 224 (L): N 117.925 117.925 115.677 2.248 RESID 224 (L): H 7.578 7.578 7.413 0.165 RESID 225 (S): N 112.354 112.354 115.480 -3.126 RESID 225 (S): H 7.193 7.193 8.089 -0.896 RESID 226 (N): N 119.790 119.790 120.041 -0.251 RESID 226 (N): H 8.240 8.240 7.739 0.501 RESID 227 (L): N 121.369 121.369 116.251 5.118 RESID 227 (L): H 7.523 7.523 7.090 0.433 RESID 228 (D): N 127.654 127.654 119.689 7.965 RESID 228 (D): H 8.908 8.908 8.711 0.197 RESID 230 (K): N 118.263 118.263 118.297 -0.034 RESID 230 (K): H 8.212 8.212 7.955 0.257 RESID 231 (D): N 117.200 117.200 115.426 1.774 RESID 231 (D): H 8.521 8.521 7.655 0.866 RESID 232 (G): N 109.151 109.151 110.134 -0.983 RESID 232 (G): H 8.007 8.007 7.654 0.353 RESID 233 (S): N 116.106 116.106 114.953 1.153 RESID 233 (S): H 8.668 8.668 7.411 1.257 RESID 234 (V): N 121.897 121.897 128.970 -7.073 RESID 234 (V): H 9.039 9.039 8.487 0.552 RESID 235 (V): N 129.796 129.796 128.889 0.907 RESID 235 (V): H 9.227 9.227 8.814 0.413 RESID 236 (V): N 127.617 127.617 129.127 -1.510 RESID 236 (V): H 8.820 8.820 9.295 -0.475 RESID 237 (L): N 127.719 127.719 127.487 0.232 RESID 237 (L): H 9.732 9.732 8.614 1.118 RESID 238 (G): N 108.192 108.192 109.188 -0.996 RESID 238 (G): H 8.608 8.608 8.262 0.346 RESID 239 (Y): N 122.266 122.266 122.140 0.126 RESID 239 (Y): H 8.546 8.546 8.367 0.179 RESID 240 (T): N 112.806 112.806 116.235 -3.429 RESID 240 (T): H 8.735 8.735 8.174 0.561 RESID 241 (D): N 114.484 114.484 118.297 -3.813 RESID 241 (D): H 7.098 7.098 8.329 -1.231 RESID 244 (G): N 114.651 114.651 107.816 6.835 RESID 244 (G): H 8.556 8.556 8.154 0.402 RESID 245 (S): N 115.483 115.483 116.454 -0.971 RESID 245 (S): H 8.386 8.386 7.708 0.678 RESID 246 (D): N 125.775 125.775 128.438 -2.663 RESID 246 (D): H 8.843 8.843 8.910 -0.067 RESID 247 (A): N 122.858 122.858 121.821 1.037 RESID 247 (A): H 8.493 8.493 8.256 0.237 RESID 248 (Y): N 120.739 120.739 119.761 0.978 RESID 248 (Y): H 7.837 7.837 8.188 -0.351 RESID 249 (N): N 119.607 119.607 117.525 2.082 RESID 249 (N): H 8.653 8.653 8.420 0.233 RESID 250 (Q): N 122.604 122.604 119.874 2.730 RESID 250 (Q): H 8.697 8.697 8.439 0.258 RESID 251 (G): N 108.054 108.054 108.109 -0.055 RESID 251 (G): H 7.806 7.806 8.192 -0.386 RESID 252 (L): N 122.869 122.869 121.590 1.279 RESID 252 (L): H 8.289 8.289 7.731 0.558 RESID 253 (S): N 114.363 114.363 115.515 -1.152 RESID 253 (S): H 8.476 8.476 8.115 0.361 RESID 254 (E): N 125.148 125.148 121.881 3.267 RESID 254 (E): H 7.619 7.619 8.166 -0.547 RESID 255 (R): N 118.707 118.707 120.047 -1.340 RESID 255 (R): H 8.113 8.113 7.977 0.136 RESID 256 (R): N 119.645 119.645 119.162 0.483 RESID 256 (R): H 8.521 8.521 8.134 0.387 RESID 257 (A): N 121.005 121.005 121.053 -0.048 RESID 257 (A): H 7.900 7.900 8.269 -0.369 RESID 258 (Q): N 117.150 117.150 118.425 -1.275 RESID 258 (Q): H 8.503 8.503 8.264 0.239 RESID 259 (S): N 116.383 116.383 117.472 -1.089 RESID 259 (S): H 8.365 8.365 8.881 -0.516 RESID 260 (V): N 121.286 121.286 121.630 -0.344 RESID 260 (V): H 7.644 7.644 8.690 -1.046 RESID 261 (V): N 120.921 120.921 120.879 0.042 RESID 261 (V): H 8.116 8.116 7.927 0.189 RESID 262 (D): N 119.045 119.045 119.823 -0.778 RESID 262 (D): H 9.281 9.281 8.658 0.623 RESID 263 (Y): N 121.715 121.715 119.530 2.185 RESID 263 (Y): H 7.997 7.997 7.610 0.387 RESID 264 (L): N 120.621 120.621 118.866 1.755 RESID 264 (L): H 8.541 8.541 7.927 0.614 RESID 265 (I): N 122.604 122.604 119.324 3.280 RESID 265 (I): H 9.108 9.108 7.587 1.521 RESID 266 (S): N 118.909 118.909 117.095 1.814 RESID 266 (S): H 7.845 7.845 7.821 0.024 RESID 267 (K): N 119.433 119.433 120.268 -0.835 RESID 267 (K): H 7.156 7.156 7.581 -0.425 RESID 268 (G): N 102.890 102.890 106.164 -3.274 RESID 268 (G): H 7.367 7.367 7.882 -0.515 RESID 269 (I): N 125.099 125.099 121.439 3.660 RESID 269 (I): H 8.056 8.056 7.795 0.261 RESID 271 (A): N 125.137 125.137 125.843 -0.706 RESID 271 (A): H 8.715 8.715 8.543 0.172 RESID 272 (D): N 110.817 110.817 112.964 -2.147 RESID 272 (D): H 8.482 8.482 8.210 0.272 RESID 273 (K): N 117.412 117.412 119.432 -2.020 RESID 273 (K): H 7.887 7.887 7.645 0.242 RESID 274 (I): N 116.649 116.649 112.654 3.995 RESID 274 (I): H 7.339 7.339 7.287 0.052 RESID 275 (S): N 118.157 118.157 114.824 3.333 RESID 275 (S): H 7.936 7.936 8.121 -0.185 RESID 276 (A): N 123.086 123.086 128.934 -5.848 RESID 276 (A): H 8.679 8.679 8.597 0.082 RESID 277 (R): N 119.691 119.691 125.162 -5.471 RESID 277 (R): H 9.013 9.013 8.929 0.084 RESID 278 (G): N 112.485 112.485 110.230 2.255 RESID 278 (G): H 9.350 9.350 8.528 0.822 RESID 279 (M): N 123.602 123.602 122.115 1.487 RESID 279 (M): H 8.917 8.917 7.676 1.241 RESID 280 (G): N 110.641 110.641 109.257 1.384 RESID 280 (G): H 8.711 8.711 7.848 0.863 RESID 281 (E): N 122.478 122.478 123.289 -0.811 RESID 281 (E): H 8.661 8.661 7.923 0.738 RESID 282 (S): N 117.410 117.410 115.539 1.871 RESID 282 (S): H 7.902 7.902 8.443 -0.541 RESID 283 (N): N 114.298 114.298 116.753 -2.455 RESID 283 (N): H 8.998 8.998 7.846 1.152 RESID 285 (V): N 124.829 124.829 119.963 4.866 RESID 285 (V): H 8.518 8.518 8.016 0.502 RESID 286 (T): N 113.159 113.159 113.829 -0.670 RESID 286 (T): H 10.189 10.189 7.945 2.244 RESID 287 (G): N 110.132 110.132 106.742 3.390 RESID 287 (G): H 7.312 7.312 8.599 -1.287 RESID 288 (N): N 126.937 126.937 117.710 9.227 RESID 288 (N): H 9.098 9.098 7.588 1.510 RESID 289 (T): N 115.267 115.267 118.291 -3.024 RESID 289 (T): H 8.611 8.611 8.161 0.450 RESID 290 (C): N 117.405 117.405 118.796 -1.391 RESID 290 (C): H 8.551 8.551 8.182 0.369 RESID 291 (D): N 122.053 122.053 123.202 -1.149 RESID 291 (D): H 8.687 8.687 8.300 0.387 RESID 292 (N): N 121.647 121.647 117.284 4.363 RESID 292 (N): H 8.755 8.755 8.364 0.391 RESID 293 (V): N 122.778 122.778 119.938 2.840 RESID 293 (V): H 7.398 7.398 7.342 0.056 RESID 294 (K): N 125.245 125.245 123.694 1.551 RESID 294 (K): H 8.385 8.385 8.553 -0.168 RESID 295 (Q): N 120.298 120.298 119.901 0.397 RESID 295 (Q): H 7.778 7.778 8.047 -0.269 RESID 296 (R): N 126.561 126.561 126.731 -0.170 RESID 296 (R): H 8.793 8.793 9.063 -0.270 RESID 297 (A): N 119.550 119.550 121.329 -1.779 RESID 297 (A): H 8.687 8.687 8.493 0.194 RESID 298 (A): N 119.106 119.106 120.759 -1.653 RESID 298 (A): H 7.075 7.075 8.242 -1.167 RESID 299 (L): N 124.787 124.787 120.331 4.456 RESID 299 (L): H 8.705 8.705 8.089 0.616 RESID 300 (I): N 119.258 119.258 118.853 0.405 RESID 300 (I): H 8.318 8.318 8.450 -0.132 RESID 301 (D): N 119.186 119.186 117.571 1.615 RESID 301 (D): H 7.489 7.489 7.727 -0.238 RESID 302 (C): N 122.732 122.732 119.045 3.687 RESID 302 (C): H 8.463 8.463 7.894 0.569 RESID 303 (L): N 114.848 114.848 119.047 -4.199 RESID 303 (L): H 8.087 8.087 8.219 -0.132 RESID 304 (A): N 122.942 122.942 124.657 -1.715 RESID 304 (A): H 7.335 7.335 7.557 -0.222 RESID 306 (D): N 112.399 112.399 117.046 -4.647 RESID 306 (D): H 8.061 8.061 7.657 0.404 RESID 307 (R): N 117.200 117.200 120.816 -3.616 RESID 307 (R): H 7.577 7.577 7.879 -0.302 RESID 308 (R): N 124.332 124.332 120.908 3.424 RESID 308 (R): H 7.753 7.753 8.640 -0.887 RESID 309 (V): N 118.897 118.897 116.102 2.795 RESID 309 (V): H 9.020 9.020 8.583 0.437 RESID 310 (E): N 125.678 125.678 124.651 1.027 RESID 310 (E): H 9.652 9.652 8.920 0.732 RESID 311 (I): N 122.760 122.760 126.955 -4.195 RESID 311 (I): H 9.405 9.405 8.664 0.741 RESID 312 (E): N 127.936 127.936 129.862 -1.926 RESID 312 (E): H 9.367 9.367 8.998 0.369 RESID 313 (V): N 126.568 126.568 127.115 -0.547 RESID 313 (V): H 9.181 9.181 8.052 1.129 RESID 314 (K): N 128.273 128.273 126.825 1.448 RESID 314 (K): H 9.095 9.095 8.802 0.293 RESID 315 (G): N 108.188 108.188 111.445 -3.257 RESID 315 (G): H 8.446 8.446 8.692 -0.246 RESID 316 (I): N 119.528 119.528 118.991 0.537 RESID 316 (I): H 7.953 7.953 7.349 0.604 RESID 317 (K): N 127.180 127.180 126.772 0.408 RESID 317 (K): H 8.210 8.210 8.392 -0.182 RESID 318 (D): N 122.691 122.691 125.553 -2.862 RESID 318 (D): H 8.422 8.422 8.581 -0.159 RESID 319 (V): N 120.583 120.583 123.238 -2.655 RESID 319 (V): H 8.223 8.223 7.789 0.434 RESID 320 (V): N 124.833 124.833 127.501 -2.668 RESID 320 (V): H 8.361 8.361 8.316 0.045 RESID 321 (T): N 119.444 119.444 122.160 -2.716 RESID 321 (T): H 8.351 8.351 8.343 0.008 RESID 322 (Q): N 124.373 124.373 122.623 1.750 RESID 322 (Q): H 8.458 8.458 8.609 -0.151 RESID 324 (Q): N 121.431 121.431 118.370 3.061 RESID 324 (Q): H 8.539 8.539 8.137 0.402 N HA C CA CB H RESID 190 (Q): -2.632 ----- ----- ----- ----- 0.155 RESID 191 (T): -1.744 ----- ----- ----- ----- 0.121 RESID 192 (K): 1.240 ----- ----- ----- ----- 0.639 RESID 193 (H): -4.109 ----- ----- ----- ----- 0.101 RESID 194 (F): -2.482 ----- ----- ----- ----- 0.243 RESID 195 (T): -2.630 ----- ----- ----- ----- 0.224 RESID 196 (L): -2.799 ----- ----- ----- ----- 0.656 RESID 197 (K): -3.677 ----- ----- ----- ----- 0.129 RESID 198 (S): -0.483 ----- ----- ----- ----- -0.065 RESID 199 (D): -3.003 ----- ----- ----- ----- 0.844 RESID 200 (V): -1.058 ----- ----- ----- ----- -0.474 RESID 201 (L): -2.237 ----- ----- ----- ----- -0.185 RESID 202 (F): -0.421 ----- ----- ----- ----- 0.651 RESID 203 (N): -1.198 ----- ----- ----- ----- -0.349 RESID 204 (F): 1.543 ----- ----- ----- ----- -1.123 RESID 205 (N): -3.386 ----- ----- ----- ----- 0.611 RESID 208 (T): -3.053 ----- ----- ----- ----- -0.714 RESID 209 (L): 0.797 ----- ----- ----- ----- 0.377 RESID 210 (K): 0.714 ----- ----- ----- ----- 0.578 RESID 212 (E): 1.221 ----- ----- ----- ----- 1.186 RESID 213 (G): 2.117 ----- ----- ----- ----- -0.687 RESID 214 (Q): -0.650 ----- ----- ----- ----- -0.304 RESID 215 (A): -3.162 ----- ----- ----- ----- -0.440 RESID 216 (A): 0.333 ----- ----- ----- ----- -0.134 RESID 217 (L): 0.838 ----- ----- ----- ----- 0.041 RESID 218 (D): 2.922 ----- ----- ----- ----- 0.888 RESID 219 (Q): 0.553 ----- ----- ----- ----- -0.194 RESID 220 (L): -0.024 ----- ----- ----- ----- -0.183 RESID 221 (Y): -0.180 ----- ----- ----- ----- 0.948 RESID 222 (S): -1.589 ----- ----- ----- ----- -0.080 RESID 223 (Q): -0.080 ----- ----- ----- ----- 0.121 RESID 224 (L): 2.248 ----- ----- ----- ----- 0.165 RESID 225 (S): -3.126 ----- ----- ----- ----- -0.896 RESID 226 (N): -0.251 ----- ----- ----- ----- 0.501 RESID 227 (L): 5.118 ----- ----- ----- ----- 0.433 RESID 228 (D): 7.965 ----- ----- ----- ----- 0.197 RESID 230 (K): -0.034 ----- ----- ----- ----- 0.257 RESID 231 (D): 1.774 ----- ----- ----- ----- 0.866 RESID 232 (G): -0.983 ----- ----- ----- ----- 0.353 RESID 233 (S): 1.153 ----- ----- ----- ----- 1.257 RESID 234 (V): -7.073 ----- ----- ----- ----- 0.552 RESID 235 (V): 0.907 ----- ----- ----- ----- 0.413 RESID 236 (V): -1.510 ----- ----- ----- ----- -0.475 RESID 237 (L): 0.232 ----- ----- ----- ----- 1.118 RESID 238 (G): -0.996 ----- ----- ----- ----- 0.346 RESID 239 (Y): 0.126 ----- ----- ----- ----- 0.179 RESID 240 (T): -3.429 ----- ----- ----- ----- 0.561 RESID 241 (D): -3.813 ----- ----- ----- ----- -1.231 RESID 244 (G): 6.835 ----- ----- ----- ----- 0.402 RESID 245 (S): -0.971 ----- ----- ----- ----- 0.678 RESID 246 (D): -2.663 ----- ----- ----- ----- -0.067 RESID 247 (A): 1.037 ----- ----- ----- ----- 0.237 RESID 248 (Y): 0.978 ----- ----- ----- ----- -0.351 RESID 249 (N): 2.082 ----- ----- ----- ----- 0.233 RESID 250 (Q): 2.730 ----- ----- ----- ----- 0.258 RESID 251 (G): -0.055 ----- ----- ----- ----- -0.386 RESID 252 (L): 1.279 ----- ----- ----- ----- 0.558 RESID 253 (S): -1.152 ----- ----- ----- ----- 0.361 RESID 254 (E): 3.267 ----- ----- ----- ----- -0.547 RESID 255 (R): -1.340 ----- ----- ----- ----- 0.136 RESID 256 (R): 0.483 ----- ----- ----- ----- 0.387 RESID 257 (A): -0.048 ----- ----- ----- ----- -0.369 RESID 258 (Q): -1.275 ----- ----- ----- ----- 0.239 RESID 259 (S): -1.089 ----- ----- ----- ----- -0.516 RESID 260 (V): -0.344 ----- ----- ----- ----- -1.046 RESID 261 (V): 0.042 ----- ----- ----- ----- 0.189 RESID 262 (D): -0.778 ----- ----- ----- ----- 0.623 RESID 263 (Y): 2.185 ----- ----- ----- ----- 0.387 RESID 264 (L): 1.755 ----- ----- ----- ----- 0.614 RESID 265 (I): 3.280 ----- ----- ----- ----- 1.521 RESID 266 (S): 1.814 ----- ----- ----- ----- 0.024 RESID 267 (K): -0.835 ----- ----- ----- ----- -0.425 RESID 268 (G): -3.274 ----- ----- ----- ----- -0.515 RESID 269 (I): 3.660 ----- ----- ----- ----- 0.261 RESID 271 (A): -0.706 ----- ----- ----- ----- 0.172 RESID 272 (D): -2.147 ----- ----- ----- ----- 0.272 RESID 273 (K): -2.020 ----- ----- ----- ----- 0.242 RESID 274 (I): 3.995 ----- ----- ----- ----- 0.052 RESID 275 (S): 3.333 ----- ----- ----- ----- -0.185 RESID 276 (A): -5.848 ----- ----- ----- ----- 0.082 RESID 277 (R): -5.471 ----- ----- ----- ----- 0.084 RESID 278 (G): 2.255 ----- ----- ----- ----- 0.822 RESID 279 (M): 1.487 ----- ----- ----- ----- 1.241 RESID 280 (G): 1.384 ----- ----- ----- ----- 0.863 RESID 281 (E): -0.811 ----- ----- ----- ----- 0.738 RESID 282 (S): 1.871 ----- ----- ----- ----- -0.541 RESID 283 (N): -2.455 ----- ----- ----- ----- 1.152 RESID 285 (V): 4.866 ----- ----- ----- ----- 0.502 RESID 286 (T): -0.670 ----- ----- ----- ----- 2.244 RESID 287 (G): 3.390 ----- ----- ----- ----- -1.287 RESID 288 (N): 9.227 ----- ----- ----- ----- 1.510 RESID 289 (T): -3.024 ----- ----- ----- ----- 0.450 RESID 290 (C): -1.391 ----- ----- ----- ----- 0.369 RESID 291 (D): -1.149 ----- ----- ----- ----- 0.387 RESID 292 (N): 4.363 ----- ----- ----- ----- 0.391 RESID 293 (V): 2.840 ----- ----- ----- ----- 0.056 RESID 294 (K): 1.551 ----- ----- ----- ----- -0.168 RESID 295 (Q): 0.397 ----- ----- ----- ----- -0.269 RESID 296 (R): -0.170 ----- ----- ----- ----- -0.270 RESID 297 (A): -1.779 ----- ----- ----- ----- 0.194 RESID 298 (A): -1.653 ----- ----- ----- ----- -1.167 RESID 299 (L): 4.456 ----- ----- ----- ----- 0.616 RESID 300 (I): 0.405 ----- ----- ----- ----- -0.132 RESID 301 (D): 1.615 ----- ----- ----- ----- -0.238 RESID 302 (C): 3.687 ----- ----- ----- ----- 0.569 RESID 303 (L): -4.199 ----- ----- ----- ----- -0.132 RESID 304 (A): -1.715 ----- ----- ----- ----- -0.222 RESID 306 (D): -4.647 ----- ----- ----- ----- 0.404 RESID 307 (R): -3.616 ----- ----- ----- ----- -0.302 RESID 308 (R): 3.424 ----- ----- ----- ----- -0.887 RESID 309 (V): 2.795 ----- ----- ----- ----- 0.437 RESID 310 (E): 1.027 ----- ----- ----- ----- 0.732 RESID 311 (I): -4.195 ----- ----- ----- ----- 0.741 RESID 312 (E): -1.926 ----- ----- ----- ----- 0.369 RESID 313 (V): -0.547 ----- ----- ----- ----- 1.129 RESID 314 (K): 1.448 ----- ----- ----- ----- 0.293 RESID 315 (G): -3.257 ----- ----- ----- ----- -0.246 RESID 316 (I): 0.537 ----- ----- ----- ----- 0.604 RESID 317 (K): 0.408 ----- ----- ----- ----- -0.182 RESID 318 (D): -2.862 ----- ----- ----- ----- -0.159 RESID 319 (V): -2.655 ----- ----- ----- ----- 0.434 RESID 320 (V): -2.668 ----- ----- ----- ----- 0.045 RESID 321 (T): -2.716 ----- ----- ----- ----- 0.008 RESID 322 (Q): 1.750 ----- ----- ----- ----- -0.151 RESID 324 (Q): 3.061 ----- ----- ----- ----- 0.402 DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 126 Average Difference: 0.108 +/- 2.742 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.607 ppm Count: 126 Average Difference: -0.184 +/- 0.581 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 121.254 0.077 RESID 189 (V): H 8.262 8.262 8.149 0.113 RESID 190 (Q): N 124.616 124.616 122.962 1.654 RESID 190 (Q): H 8.794 8.794 8.528 0.266 RESID 191 (T): N 116.998 116.998 123.681 -6.683 RESID 191 (T): H 8.325 8.325 8.487 -0.162 RESID 192 (K): N 124.172 124.172 123.571 0.601 RESID 192 (K): H 9.005 9.005 8.656 0.349 RESID 193 (H): N 120.545 120.545 120.925 -0.380 RESID 193 (H): H 8.314 8.314 8.243 0.071 RESID 194 (F): N 122.258 122.258 125.856 -3.598 RESID 194 (F): H 9.093 9.093 8.505 0.588 RESID 195 (T): N 118.977 118.977 121.250 -2.273 RESID 195 (T): H 8.943 8.943 8.772 0.171 RESID 196 (L): N 127.633 127.633 131.127 -3.494 RESID 196 (L): H 9.382 9.382 8.468 0.914 RESID 197 (K): N 122.163 122.163 125.490 -3.327 RESID 197 (K): H 8.893 8.893 8.660 0.233 RESID 198 (S): N 123.132 123.132 119.218 3.914 RESID 198 (S): H 8.641 8.641 8.629 0.012 RESID 199 (D): N 118.369 118.369 121.696 -3.327 RESID 199 (D): H 9.135 9.135 8.294 0.841 RESID 200 (V): N 116.774 116.774 117.469 -0.695 RESID 200 (V): H 6.855 6.855 7.458 -0.603 RESID 201 (L): N 115.293 115.293 118.541 -3.248 RESID 201 (L): H 6.924 6.924 6.933 -0.009 RESID 202 (F): N 111.272 111.272 113.659 -2.387 RESID 202 (F): H 7.778 7.778 6.489 1.289 RESID 203 (N): N 119.638 119.638 121.169 -1.531 RESID 203 (N): H 8.508 8.508 8.773 -0.265 RESID 204 (F): N 120.488 120.488 116.910 3.578 RESID 204 (F): H 7.482 7.482 8.058 -0.576 RESID 205 (N): N 114.473 114.473 120.495 -6.022 RESID 205 (N): H 8.622 8.622 8.038 0.584 RESID 208 (T): N 109.984 109.984 113.268 -3.284 RESID 208 (T): H 7.197 7.197 7.957 -0.759 RESID 209 (L): N 124.628 124.628 126.095 -1.467 RESID 209 (L): H 8.874 8.874 8.545 0.329 RESID 210 (K): N 123.663 123.663 125.473 -1.810 RESID 210 (K): H 8.481 8.481 7.838 0.643 RESID 212 (E): N 118.009 118.009 116.303 1.706 RESID 212 (E): H 10.086 10.086 8.889 1.197 RESID 213 (G): N 110.379 110.379 108.284 2.095 RESID 213 (G): H 7.619 7.619 8.398 -0.779 RESID 214 (Q): N 121.362 121.362 121.873 -0.511 RESID 214 (Q): H 7.815 7.815 7.916 -0.101 RESID 215 (A): N 118.897 118.897 122.100 -3.203 RESID 215 (A): H 7.831 7.831 8.270 -0.439 RESID 216 (A): N 120.925 120.925 120.948 -0.023 RESID 216 (A): H 7.528 7.528 7.677 -0.149 RESID 217 (L): N 119.535 119.535 118.834 0.701 RESID 217 (L): H 7.930 7.930 8.252 -0.322 RESID 218 (D): N 123.523 123.523 120.075 3.448 RESID 218 (D): H 9.000 9.000 8.120 0.880 RESID 219 (Q): N 119.786 119.786 119.506 0.280 RESID 219 (Q): H 7.715 7.715 7.726 -0.011 RESID 220 (L): N 121.571 121.571 120.797 0.774 RESID 220 (L): H 7.750 7.750 8.122 -0.372 RESID 221 (Y): N 119.360 119.360 120.022 -0.662 RESID 221 (Y): H 8.841 8.841 8.171 0.670 RESID 222 (S): N 113.313 113.313 114.826 -1.513 RESID 222 (S): H 7.811 7.811 7.984 -0.173 RESID 223 (Q): N 118.639 118.639 118.644 -0.005 RESID 223 (Q): H 7.670 7.670 7.491 0.179 RESID 224 (L): N 117.925 117.925 116.549 1.376 RESID 224 (L): H 7.578 7.578 7.143 0.435 RESID 225 (S): N 112.354 112.354 115.534 -3.180 RESID 225 (S): H 7.193 7.193 8.288 -1.095 RESID 226 (N): N 119.790 119.790 119.233 0.557 RESID 226 (N): H 8.240 8.240 7.780 0.460 RESID 227 (L): N 121.369 121.369 116.865 4.504 RESID 227 (L): H 7.523 7.523 7.178 0.345 RESID 228 (D): N 127.654 127.654 118.753 8.901 RESID 228 (D): H 8.908 8.908 8.650 0.258 RESID 230 (K): N 118.263 118.263 118.931 -0.668 RESID 230 (K): H 8.212 8.212 8.818 -0.606 RESID 231 (D): N 117.200 117.200 115.907 1.293 RESID 231 (D): H 8.521 8.521 8.121 0.400 RESID 232 (G): N 109.151 109.151 109.844 -0.693 RESID 232 (G): H 8.007 8.007 7.478 0.529 RESID 233 (S): N 116.106 116.106 114.785 1.321 RESID 233 (S): H 8.668 8.668 7.959 0.709 RESID 234 (V): N 121.897 121.897 128.372 -6.475 RESID 234 (V): H 9.039 9.039 8.351 0.688 RESID 235 (V): N 129.796 129.796 127.518 2.278 RESID 235 (V): H 9.227 9.227 8.427 0.800 RESID 236 (V): N 127.617 127.617 127.611 0.006 RESID 236 (V): H 8.820 8.820 9.363 -0.543 RESID 237 (L): N 127.719 127.719 127.347 0.372 RESID 237 (L): H 9.732 9.732 8.735 0.997 RESID 238 (G): N 108.192 108.192 109.370 -1.178 RESID 238 (G): H 8.608 8.608 8.225 0.383 RESID 239 (Y): N 122.266 122.266 123.334 -1.068 RESID 239 (Y): H 8.546 8.546 8.914 -0.368 RESID 240 (T): N 112.806 112.806 118.496 -5.690 RESID 240 (T): H 8.735 8.735 8.463 0.272 RESID 241 (D): N 114.484 114.484 120.518 -6.034 RESID 241 (D): H 7.098 7.098 8.254 -1.156 RESID 244 (G): N 114.651 114.651 107.876 6.775 RESID 244 (G): H 8.556 8.556 8.244 0.312 RESID 245 (S): N 115.483 115.483 116.195 -0.712 RESID 245 (S): H 8.386 8.386 7.834 0.552 RESID 246 (D): N 125.775 125.775 128.342 -2.567 RESID 246 (D): H 8.843 8.843 8.945 -0.102 RESID 247 (A): N 122.858 122.858 122.187 0.671 RESID 247 (A): H 8.493 8.493 8.193 0.300 RESID 248 (Y): N 120.739 120.739 119.687 1.052 RESID 248 (Y): H 7.837 7.837 8.268 -0.431 RESID 249 (N): N 119.607 119.607 117.710 1.897 RESID 249 (N): H 8.653 8.653 8.458 0.195 RESID 250 (Q): N 122.604 122.604 120.966 1.638 RESID 250 (Q): H 8.697 8.697 8.624 0.073 RESID 251 (G): N 108.054 108.054 107.727 0.327 RESID 251 (G): H 7.806 7.806 8.225 -0.419 RESID 252 (L): N 122.869 122.869 121.789 1.080 RESID 252 (L): H 8.289 8.289 7.811 0.478 RESID 253 (S): N 114.363 114.363 115.948 -1.585 RESID 253 (S): H 8.476 8.476 8.202 0.274 RESID 254 (E): N 125.148 125.148 122.941 2.207 RESID 254 (E): H 7.619 7.619 7.978 -0.359 RESID 255 (R): N 118.707 118.707 119.503 -0.796 RESID 255 (R): H 8.113 8.113 7.949 0.164 RESID 256 (R): N 119.645 119.645 119.399 0.246 RESID 256 (R): H 8.521 8.521 8.107 0.414 RESID 257 (A): N 121.005 121.005 120.767 0.238 RESID 257 (A): H 7.900 7.900 8.259 -0.359 RESID 258 (Q): N 117.150 117.150 118.953 -1.803 RESID 258 (Q): H 8.503 8.503 8.289 0.214 RESID 259 (S): N 116.383 116.383 115.625 0.758 RESID 259 (S): H 8.365 8.365 8.014 0.351 RESID 260 (V): N 121.286 121.286 122.472 -1.186 RESID 260 (V): H 7.644 7.644 8.348 -0.704 RESID 261 (V): N 120.921 120.921 120.622 0.299 RESID 261 (V): H 8.116 8.116 8.028 0.088 RESID 262 (D): N 119.045 119.045 119.732 -0.687 RESID 262 (D): H 9.281 9.281 8.627 0.654 RESID 263 (Y): N 121.715 121.715 120.234 1.481 RESID 263 (Y): H 7.997 7.997 7.566 0.431 RESID 264 (L): N 120.621 120.621 118.676 1.945 RESID 264 (L): H 8.541 8.541 7.903 0.638 RESID 265 (I): N 122.604 122.604 117.254 5.350 RESID 265 (I): H 9.108 9.108 7.428 1.680 RESID 266 (S): N 118.909 118.909 116.608 2.301 RESID 266 (S): H 7.845 7.845 7.886 -0.041 RESID 267 (K): N 119.433 119.433 118.809 0.624 RESID 267 (K): H 7.156 7.156 7.530 -0.374 RESID 268 (G): N 102.890 102.890 107.019 -4.129 RESID 268 (G): H 7.367 7.367 7.987 -0.620 RESID 269 (I): N 125.099 125.099 121.418 3.681 RESID 269 (I): H 8.056 8.056 7.827 0.229 RESID 271 (A): N 125.137 125.137 125.581 -0.444 RESID 271 (A): H 8.715 8.715 8.541 0.174 RESID 272 (D): N 110.817 110.817 115.284 -4.467 RESID 272 (D): H 8.482 8.482 8.354 0.128 RESID 273 (K): N 117.412 117.412 118.921 -1.509 RESID 273 (K): H 7.887 7.887 7.702 0.185 RESID 274 (I): N 116.649 116.649 113.269 3.380 RESID 274 (I): H 7.339 7.339 7.331 0.008 RESID 275 (S): N 118.157 118.157 114.516 3.641 RESID 275 (S): H 7.936 7.936 8.168 -0.232 RESID 276 (A): N 123.086 123.086 129.753 -6.667 RESID 276 (A): H 8.679 8.679 8.692 -0.013 RESID 277 (R): N 119.691 119.691 125.153 -5.462 RESID 277 (R): H 9.013 9.013 9.006 0.007 RESID 278 (G): N 112.485 112.485 108.512 3.973 RESID 278 (G): H 9.350 9.350 8.405 0.945 RESID 279 (M): N 123.602 123.602 121.866 1.736 RESID 279 (M): H 8.917 8.917 8.751 0.166 RESID 280 (G): N 110.641 110.641 108.453 2.188 RESID 280 (G): H 8.711 8.711 7.636 1.075 RESID 281 (E): N 122.478 122.478 121.174 1.304 RESID 281 (E): H 8.661 8.661 8.231 0.430 RESID 282 (S): N 117.410 117.410 117.232 0.178 RESID 282 (S): H 7.902 7.902 8.250 -0.348 RESID 283 (N): N 114.298 114.298 117.258 -2.960 RESID 283 (N): H 8.998 8.998 8.314 0.684 RESID 285 (V): N 124.829 124.829 119.772 5.057 RESID 285 (V): H 8.518 8.518 8.312 0.206 RESID 286 (T): N 113.159 113.159 112.648 0.511 RESID 286 (T): H 10.189 10.189 7.964 2.225 RESID 287 (G): N 110.132 110.132 107.805 2.327 RESID 287 (G): H 7.312 7.312 8.719 -1.407 RESID 288 (N): N 126.937 126.937 119.011 7.926 RESID 288 (N): H 9.098 9.098 7.410 1.688 RESID 289 (T): N 115.267 115.267 114.479 0.788 RESID 289 (T): H 8.611 8.611 8.046 0.565 RESID 290 (C): N 117.405 117.405 120.780 -3.375 RESID 290 (C): H 8.551 8.551 8.459 0.092 RESID 291 (D): N 122.053 122.053 122.420 -0.367 RESID 291 (D): H 8.687 8.687 7.720 0.967 RESID 292 (N): N 121.647 121.647 117.086 4.561 RESID 292 (N): H 8.755 8.755 8.387 0.368 RESID 293 (V): N 122.778 122.778 119.287 3.491 RESID 293 (V): H 7.398 7.398 7.429 -0.031 RESID 294 (K): N 125.245 125.245 124.278 0.967 RESID 294 (K): H 8.385 8.385 8.476 -0.091 RESID 295 (Q): N 120.298 120.298 120.360 -0.062 RESID 295 (Q): H 7.778 7.778 8.028 -0.250 RESID 296 (R): N 126.561 126.561 126.399 0.162 RESID 296 (R): H 8.793 8.793 9.070 -0.277 RESID 297 (A): N 119.550 119.550 121.545 -1.995 RESID 297 (A): H 8.687 8.687 8.510 0.177 RESID 298 (A): N 119.106 119.106 119.944 -0.838 RESID 298 (A): H 7.075 7.075 8.273 -1.198 RESID 299 (L): N 124.787 124.787 119.578 5.209 RESID 299 (L): H 8.705 8.705 8.282 0.423 RESID 300 (I): N 119.258 119.258 117.236 2.022 RESID 300 (I): H 8.318 8.318 8.408 -0.090 RESID 301 (D): N 119.186 119.186 118.372 0.814 RESID 301 (D): H 7.489 7.489 7.926 -0.437 RESID 302 (C): N 122.732 122.732 118.438 4.294 RESID 302 (C): H 8.463 8.463 7.679 0.784 RESID 303 (L): N 114.848 114.848 120.298 -5.450 RESID 303 (L): H 8.087 8.087 8.065 0.022 RESID 304 (A): N 122.942 122.942 123.938 -0.996 RESID 304 (A): H 7.335 7.335 7.819 -0.484 RESID 306 (D): N 112.399 112.399 118.180 -5.781 RESID 306 (D): H 8.061 8.061 7.747 0.314 RESID 307 (R): N 117.200 117.200 120.445 -3.245 RESID 307 (R): H 7.577 7.577 7.930 -0.353 RESID 308 (R): N 124.332 124.332 121.287 3.045 RESID 308 (R): H 7.753 7.753 9.084 -1.331 RESID 309 (V): N 118.897 118.897 113.100 5.797 RESID 309 (V): H 9.020 9.020 8.656 0.364 RESID 310 (E): N 125.678 125.678 122.564 3.114 RESID 310 (E): H 9.652 9.652 8.457 1.195 RESID 311 (I): N 122.760 122.760 126.828 -4.068 RESID 311 (I): H 9.405 9.405 8.443 0.962 RESID 312 (E): N 127.936 127.936 129.092 -1.156 RESID 312 (E): H 9.367 9.367 8.977 0.390 RESID 313 (V): N 126.568 126.568 127.101 -0.533 RESID 313 (V): H 9.181 9.181 8.248 0.933 RESID 314 (K): N 128.273 128.273 126.093 2.180 RESID 314 (K): H 9.095 9.095 8.027 1.068 RESID 315 (G): N 108.188 108.188 109.309 -1.121 RESID 315 (G): H 8.446 8.446 8.609 -0.163 RESID 316 (I): N 119.528 119.528 123.257 -3.729 RESID 316 (I): H 7.953 7.953 8.031 -0.078 RESID 317 (K): N 127.180 127.180 125.566 1.614 RESID 317 (K): H 8.210 8.210 8.205 0.005 RESID 318 (D): N 122.691 122.691 122.352 0.339 RESID 318 (D): H 8.422 8.422 8.474 -0.052 RESID 319 (V): N 120.583 120.583 119.068 1.515 RESID 319 (V): H 8.223 8.223 7.670 0.553 RESID 320 (V): N 124.833 124.833 120.504 4.329 RESID 320 (V): H 8.361 8.361 8.181 0.180 RESID 321 (T): N 119.444 119.444 121.431 -1.987 RESID 321 (T): H 8.351 8.351 8.259 0.092 RESID 322 (Q): N 124.373 124.373 124.208 0.165 RESID 322 (Q): H 8.458 8.458 8.396 0.062 RESID 324 (Q): N 121.431 121.431 120.105 1.326 RESID 324 (Q): H 8.539 8.539 8.460 0.079 N HA C CA CB H RESID 190 (Q): 1.654 ----- ----- ----- ----- 0.266 RESID 191 (T): -6.683 ----- ----- ----- ----- -0.162 RESID 192 (K): 0.601 ----- ----- ----- ----- 0.349 RESID 193 (H): -0.380 ----- ----- ----- ----- 0.071 RESID 194 (F): -3.598 ----- ----- ----- ----- 0.588 RESID 195 (T): -2.273 ----- ----- ----- ----- 0.171 RESID 196 (L): -3.494 ----- ----- ----- ----- 0.914 RESID 197 (K): -3.327 ----- ----- ----- ----- 0.233 RESID 198 (S): 3.914 ----- ----- ----- ----- 0.012 RESID 199 (D): -3.327 ----- ----- ----- ----- 0.841 RESID 200 (V): -0.695 ----- ----- ----- ----- -0.603 RESID 201 (L): -3.248 ----- ----- ----- ----- -0.009 RESID 202 (F): -2.387 ----- ----- ----- ----- 1.289 RESID 203 (N): -1.531 ----- ----- ----- ----- -0.265 RESID 204 (F): 3.578 ----- ----- ----- ----- -0.576 RESID 205 (N): -6.022 ----- ----- ----- ----- 0.584 RESID 208 (T): -3.284 ----- ----- ----- ----- -0.759 RESID 209 (L): -1.467 ----- ----- ----- ----- 0.329 RESID 210 (K): -1.810 ----- ----- ----- ----- 0.643 RESID 212 (E): 1.706 ----- ----- ----- ----- 1.197 RESID 213 (G): 2.095 ----- ----- ----- ----- -0.779 RESID 214 (Q): -0.511 ----- ----- ----- ----- -0.101 RESID 215 (A): -3.203 ----- ----- ----- ----- -0.439 RESID 216 (A): -0.023 ----- ----- ----- ----- -0.149 RESID 217 (L): 0.701 ----- ----- ----- ----- -0.322 RESID 218 (D): 3.448 ----- ----- ----- ----- 0.880 RESID 219 (Q): 0.280 ----- ----- ----- ----- -0.011 RESID 220 (L): 0.774 ----- ----- ----- ----- -0.372 RESID 221 (Y): -0.662 ----- ----- ----- ----- 0.670 RESID 222 (S): -1.513 ----- ----- ----- ----- -0.173 RESID 223 (Q): -0.005 ----- ----- ----- ----- 0.179 RESID 224 (L): 1.376 ----- ----- ----- ----- 0.435 RESID 225 (S): -3.180 ----- ----- ----- ----- -1.095 RESID 226 (N): 0.557 ----- ----- ----- ----- 0.460 RESID 227 (L): 4.504 ----- ----- ----- ----- 0.345 RESID 228 (D): 8.901 ----- ----- ----- ----- 0.258 RESID 230 (K): -0.668 ----- ----- ----- ----- -0.606 RESID 231 (D): 1.293 ----- ----- ----- ----- 0.400 RESID 232 (G): -0.693 ----- ----- ----- ----- 0.529 RESID 233 (S): 1.321 ----- ----- ----- ----- 0.709 RESID 234 (V): -6.475 ----- ----- ----- ----- 0.688 RESID 235 (V): 2.278 ----- ----- ----- ----- 0.800 RESID 236 (V): 0.006 ----- ----- ----- ----- -0.543 RESID 237 (L): 0.372 ----- ----- ----- ----- 0.997 RESID 238 (G): -1.178 ----- ----- ----- ----- 0.383 RESID 239 (Y): -1.068 ----- ----- ----- ----- -0.368 RESID 240 (T): -5.690 ----- ----- ----- ----- 0.272 RESID 241 (D): -6.034 ----- ----- ----- ----- -1.156 RESID 244 (G): 6.775 ----- ----- ----- ----- 0.312 RESID 245 (S): -0.712 ----- ----- ----- ----- 0.552 RESID 246 (D): -2.567 ----- ----- ----- ----- -0.102 RESID 247 (A): 0.671 ----- ----- ----- ----- 0.300 RESID 248 (Y): 1.052 ----- ----- ----- ----- -0.431 RESID 249 (N): 1.897 ----- ----- ----- ----- 0.195 RESID 250 (Q): 1.638 ----- ----- ----- ----- 0.073 RESID 251 (G): 0.327 ----- ----- ----- ----- -0.419 RESID 252 (L): 1.080 ----- ----- ----- ----- 0.478 RESID 253 (S): -1.585 ----- ----- ----- ----- 0.274 RESID 254 (E): 2.207 ----- ----- ----- ----- -0.359 RESID 255 (R): -0.796 ----- ----- ----- ----- 0.164 RESID 256 (R): 0.246 ----- ----- ----- ----- 0.414 RESID 257 (A): 0.238 ----- ----- ----- ----- -0.359 RESID 258 (Q): -1.803 ----- ----- ----- ----- 0.214 RESID 259 (S): 0.758 ----- ----- ----- ----- 0.351 RESID 260 (V): -1.186 ----- ----- ----- ----- -0.704 RESID 261 (V): 0.299 ----- ----- ----- ----- 0.088 RESID 262 (D): -0.687 ----- ----- ----- ----- 0.654 RESID 263 (Y): 1.481 ----- ----- ----- ----- 0.431 RESID 264 (L): 1.945 ----- ----- ----- ----- 0.638 RESID 265 (I): 5.350 ----- ----- ----- ----- 1.680 RESID 266 (S): 2.301 ----- ----- ----- ----- -0.041 RESID 267 (K): 0.624 ----- ----- ----- ----- -0.374 RESID 268 (G): -4.129 ----- ----- ----- ----- -0.620 RESID 269 (I): 3.681 ----- ----- ----- ----- 0.229 RESID 271 (A): -0.444 ----- ----- ----- ----- 0.174 RESID 272 (D): -4.467 ----- ----- ----- ----- 0.128 RESID 273 (K): -1.509 ----- ----- ----- ----- 0.185 RESID 274 (I): 3.380 ----- ----- ----- ----- 0.008 RESID 275 (S): 3.641 ----- ----- ----- ----- -0.232 RESID 276 (A): -6.667 ----- ----- ----- ----- -0.013 RESID 277 (R): -5.462 ----- ----- ----- ----- 0.007 RESID 278 (G): 3.973 ----- ----- ----- ----- 0.945 RESID 279 (M): 1.736 ----- ----- ----- ----- 0.166 RESID 280 (G): 2.188 ----- ----- ----- ----- 1.075 RESID 281 (E): 1.304 ----- ----- ----- ----- 0.430 RESID 282 (S): 0.178 ----- ----- ----- ----- -0.348 RESID 283 (N): -2.960 ----- ----- ----- ----- 0.684 RESID 285 (V): 5.057 ----- ----- ----- ----- 0.206 RESID 286 (T): 0.511 ----- ----- ----- ----- 2.225 RESID 287 (G): 2.327 ----- ----- ----- ----- -1.407 RESID 288 (N): 7.926 ----- ----- ----- ----- 1.688 RESID 289 (T): 0.788 ----- ----- ----- ----- 0.565 RESID 290 (C): -3.375 ----- ----- ----- ----- 0.092 RESID 291 (D): -0.367 ----- ----- ----- ----- 0.967 RESID 292 (N): 4.561 ----- ----- ----- ----- 0.368 RESID 293 (V): 3.491 ----- ----- ----- ----- -0.031 RESID 294 (K): 0.967 ----- ----- ----- ----- -0.091 RESID 295 (Q): -0.062 ----- ----- ----- ----- -0.250 RESID 296 (R): 0.162 ----- ----- ----- ----- -0.277 RESID 297 (A): -1.995 ----- ----- ----- ----- 0.177 RESID 298 (A): -0.838 ----- ----- ----- ----- -1.198 RESID 299 (L): 5.209 ----- ----- ----- ----- 0.423 RESID 300 (I): 2.022 ----- ----- ----- ----- -0.090 RESID 301 (D): 0.814 ----- ----- ----- ----- -0.437 RESID 302 (C): 4.294 ----- ----- ----- ----- 0.784 RESID 303 (L): -5.450 ----- ----- ----- ----- 0.022 RESID 304 (A): -0.996 ----- ----- ----- ----- -0.484 RESID 306 (D): -5.781 ----- ----- ----- ----- 0.314 RESID 307 (R): -3.245 ----- ----- ----- ----- -0.353 RESID 308 (R): 3.045 ----- ----- ----- ----- -1.331 RESID 309 (V): 5.797 ----- ----- ----- ----- 0.364 RESID 310 (E): 3.114 ----- ----- ----- ----- 1.195 RESID 311 (I): -4.068 ----- ----- ----- ----- 0.962 RESID 312 (E): -1.156 ----- ----- ----- ----- 0.390 RESID 313 (V): -0.533 ----- ----- ----- ----- 0.933 RESID 314 (K): 2.180 ----- ----- ----- ----- 1.068 RESID 315 (G): -1.121 ----- ----- ----- ----- -0.163 RESID 316 (I): -3.729 ----- ----- ----- ----- -0.078 RESID 317 (K): 1.614 ----- ----- ----- ----- 0.005 RESID 318 (D): 0.339 ----- ----- ----- ----- -0.052 RESID 319 (V): 1.515 ----- ----- ----- ----- 0.553 RESID 320 (V): 4.329 ----- ----- ----- ----- 0.180 RESID 321 (T): -1.987 ----- ----- ----- ----- 0.092 RESID 322 (Q): 0.165 ----- ----- ----- ----- 0.062 RESID 324 (Q): 1.326 ----- ----- ----- ----- 0.079 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 126 Average Difference: -0.046 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.617 ppm Count: 126 Average Difference: -0.170 +/- 0.595 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 118.765 2.566 RESID 189 (V): H 8.262 8.262 7.715 0.547 RESID 190 (Q): N 124.616 124.616 126.847 -2.231 RESID 190 (Q): H 8.794 8.794 8.659 0.135 RESID 191 (T): N 116.998 116.998 120.753 -3.755 RESID 191 (T): H 8.325 8.325 8.456 -0.131 RESID 192 (K): N 124.172 124.172 126.858 -2.686 RESID 192 (K): H 9.005 9.005 8.649 0.356 RESID 193 (H): N 120.545 120.545 123.838 -3.293 RESID 193 (H): H 8.314 8.314 8.520 -0.206 RESID 194 (F): N 122.258 122.258 122.394 -0.136 RESID 194 (F): H 9.093 9.093 9.290 -0.197 RESID 195 (T): N 118.977 118.977 119.992 -1.015 RESID 195 (T): H 8.943 8.943 8.643 0.300 RESID 196 (L): N 127.633 127.633 129.976 -2.343 RESID 196 (L): H 9.382 9.382 9.043 0.339 RESID 197 (K): N 122.163 122.163 122.000 0.163 RESID 197 (K): H 8.893 8.893 8.580 0.313 RESID 198 (S): N 123.132 123.132 118.164 4.968 RESID 198 (S): H 8.641 8.641 8.490 0.151 RESID 199 (D): N 118.369 118.369 121.000 -2.631 RESID 199 (D): H 9.135 9.135 8.299 0.836 RESID 200 (V): N 116.774 116.774 116.320 0.454 RESID 200 (V): H 6.855 6.855 7.384 -0.529 RESID 201 (L): N 115.293 115.293 119.026 -3.733 RESID 201 (L): H 6.924 6.924 6.956 -0.032 RESID 202 (F): N 111.272 111.272 110.791 0.481 RESID 202 (F): H 7.778 7.778 6.432 1.346 RESID 203 (N): N 119.638 119.638 119.790 -0.152 RESID 203 (N): H 8.508 8.508 8.593 -0.085 RESID 204 (F): N 120.488 120.488 118.986 1.502 RESID 204 (F): H 7.482 7.482 8.330 -0.848 RESID 205 (N): N 114.473 114.473 117.726 -3.253 RESID 205 (N): H 8.622 8.622 8.134 0.488 RESID 208 (T): N 109.984 109.984 114.455 -4.471 RESID 208 (T): H 7.197 7.197 7.936 -0.739 RESID 209 (L): N 124.628 124.628 126.843 -2.215 RESID 209 (L): H 8.874 8.874 8.551 0.323 RESID 210 (K): N 123.663 123.663 123.220 0.443 RESID 210 (K): H 8.481 8.481 7.820 0.661 RESID 212 (E): N 118.009 118.009 116.287 1.722 RESID 212 (E): H 10.086 10.086 8.906 1.180 RESID 213 (G): N 110.379 110.379 108.857 1.522 RESID 213 (G): H 7.619 7.619 8.362 -0.743 RESID 214 (Q): N 121.362 121.362 122.069 -0.707 RESID 214 (Q): H 7.815 7.815 8.068 -0.253 RESID 215 (A): N 118.897 118.897 122.206 -3.309 RESID 215 (A): H 7.831 7.831 8.338 -0.507 RESID 216 (A): N 120.925 120.925 120.933 -0.008 RESID 216 (A): H 7.528 7.528 7.659 -0.131 RESID 217 (L): N 119.535 119.535 118.926 0.609 RESID 217 (L): H 7.930 7.930 8.119 -0.189 RESID 218 (D): N 123.523 123.523 120.243 3.280 RESID 218 (D): H 9.000 9.000 8.155 0.845 RESID 219 (Q): N 119.786 119.786 119.208 0.578 RESID 219 (Q): H 7.715 7.715 7.768 -0.053 RESID 220 (L): N 121.571 121.571 120.892 0.679 RESID 220 (L): H 7.750 7.750 8.104 -0.354 RESID 221 (Y): N 119.360 119.360 119.618 -0.258 RESID 221 (Y): H 8.841 8.841 8.112 0.729 RESID 222 (S): N 113.313 113.313 114.702 -1.389 RESID 222 (S): H 7.811 7.811 7.949 -0.138 RESID 223 (Q): N 118.639 118.639 119.149 -0.510 RESID 223 (Q): H 7.670 7.670 7.549 0.121 RESID 224 (L): N 117.925 117.925 115.065 2.860 RESID 224 (L): H 7.578 7.578 7.173 0.405 RESID 225 (S): N 112.354 112.354 116.076 -3.722 RESID 225 (S): H 7.193 7.193 7.941 -0.748 RESID 226 (N): N 119.790 119.790 119.377 0.413 RESID 226 (N): H 8.240 8.240 7.632 0.608 RESID 227 (L): N 121.369 121.369 118.127 3.242 RESID 227 (L): H 7.523 7.523 7.144 0.379 RESID 228 (D): N 127.654 127.654 119.665 7.989 RESID 228 (D): H 8.908 8.908 8.160 0.748 RESID 230 (K): N 118.263 118.263 117.701 0.562 RESID 230 (K): H 8.212 8.212 8.236 -0.024 RESID 231 (D): N 117.200 117.200 115.255 1.945 RESID 231 (D): H 8.521 8.521 7.628 0.893 RESID 232 (G): N 109.151 109.151 109.456 -0.305 RESID 232 (G): H 8.007 8.007 7.710 0.297 RESID 233 (S): N 116.106 116.106 115.319 0.787 RESID 233 (S): H 8.668 8.668 7.421 1.247 RESID 234 (V): N 121.897 121.897 128.015 -6.118 RESID 234 (V): H 9.039 9.039 8.531 0.508 RESID 235 (V): N 129.796 129.796 127.336 2.460 RESID 235 (V): H 9.227 9.227 8.521 0.706 RESID 236 (V): N 127.617 127.617 128.712 -1.095 RESID 236 (V): H 8.820 8.820 9.263 -0.443 RESID 237 (L): N 127.719 127.719 127.462 0.257 RESID 237 (L): H 9.732 9.732 8.425 1.307 RESID 238 (G): N 108.192 108.192 109.261 -1.069 RESID 238 (G): H 8.608 8.608 8.461 0.147 RESID 239 (Y): N 122.266 122.266 123.066 -0.800 RESID 239 (Y): H 8.546 8.546 8.498 0.048 RESID 240 (T): N 112.806 112.806 118.062 -5.256 RESID 240 (T): H 8.735 8.735 8.405 0.330 RESID 241 (D): N 114.484 114.484 119.082 -4.598 RESID 241 (D): H 7.098 7.098 8.308 -1.210 RESID 244 (G): N 114.651 114.651 111.229 3.422 RESID 244 (G): H 8.556 8.556 8.687 -0.131 RESID 245 (S): N 115.483 115.483 121.033 -5.550 RESID 245 (S): H 8.386 8.386 7.805 0.581 RESID 246 (D): N 125.775 125.775 127.683 -1.908 RESID 246 (D): H 8.843 8.843 8.163 0.680 RESID 247 (A): N 122.858 122.858 122.516 0.342 RESID 247 (A): H 8.493 8.493 8.282 0.211 RESID 248 (Y): N 120.739 120.739 119.938 0.801 RESID 248 (Y): H 7.837 7.837 7.553 0.284 RESID 249 (N): N 119.607 119.607 117.815 1.792 RESID 249 (N): H 8.653 8.653 8.469 0.184 RESID 250 (Q): N 122.604 122.604 118.981 3.623 RESID 250 (Q): H 8.697 8.697 8.394 0.303 RESID 251 (G): N 108.054 108.054 108.243 -0.189 RESID 251 (G): H 7.806 7.806 8.274 -0.468 RESID 252 (L): N 122.869 122.869 121.506 1.363 RESID 252 (L): H 8.289 8.289 7.735 0.554 RESID 253 (S): N 114.363 114.363 115.114 -0.751 RESID 253 (S): H 8.476 8.476 8.193 0.283 RESID 254 (E): N 125.148 125.148 121.514 3.634 RESID 254 (E): H 7.619 7.619 8.150 -0.531 RESID 255 (R): N 118.707 118.707 119.629 -0.922 RESID 255 (R): H 8.113 8.113 7.992 0.121 RESID 256 (R): N 119.645 119.645 117.908 1.737 RESID 256 (R): H 8.521 8.521 8.082 0.439 RESID 257 (A): N 121.005 121.005 122.413 -1.408 RESID 257 (A): H 7.900 7.900 8.073 -0.173 RESID 258 (Q): N 117.150 117.150 117.917 -0.767 RESID 258 (Q): H 8.503 8.503 8.585 -0.082 RESID 259 (S): N 116.383 116.383 116.541 -0.158 RESID 259 (S): H 8.365 8.365 8.648 -0.283 RESID 260 (V): N 121.286 121.286 122.104 -0.818 RESID 260 (V): H 7.644 7.644 8.304 -0.660 RESID 261 (V): N 120.921 120.921 121.375 -0.454 RESID 261 (V): H 8.116 8.116 8.044 0.072 RESID 262 (D): N 119.045 119.045 120.361 -1.316 RESID 262 (D): H 9.281 9.281 8.849 0.432 RESID 263 (Y): N 121.715 121.715 120.626 1.089 RESID 263 (Y): H 7.997 7.997 7.646 0.351 RESID 264 (L): N 120.621 120.621 119.699 0.922 RESID 264 (L): H 8.541 8.541 7.969 0.572 RESID 265 (I): N 122.604 122.604 120.804 1.800 RESID 265 (I): H 9.108 9.108 8.593 0.515 RESID 266 (S): N 118.909 118.909 115.542 3.367 RESID 266 (S): H 7.845 7.845 7.787 0.058 RESID 267 (K): N 119.433 119.433 118.863 0.570 RESID 267 (K): H 7.156 7.156 6.893 0.263 RESID 268 (G): N 102.890 102.890 107.383 -4.493 RESID 268 (G): H 7.367 7.367 8.072 -0.705 RESID 269 (I): N 125.099 125.099 121.474 3.625 RESID 269 (I): H 8.056 8.056 7.755 0.301 RESID 271 (A): N 125.137 125.137 126.311 -1.174 RESID 271 (A): H 8.715 8.715 8.604 0.111 RESID 272 (D): N 110.817 110.817 115.314 -4.497 RESID 272 (D): H 8.482 8.482 8.350 0.132 RESID 273 (K): N 117.412 117.412 118.627 -1.215 RESID 273 (K): H 7.887 7.887 7.691 0.196 RESID 274 (I): N 116.649 116.649 112.892 3.757 RESID 274 (I): H 7.339 7.339 7.281 0.058 RESID 275 (S): N 118.157 118.157 114.072 4.085 RESID 275 (S): H 7.936 7.936 8.206 -0.270 RESID 276 (A): N 123.086 123.086 127.119 -4.033 RESID 276 (A): H 8.679 8.679 8.636 0.043 RESID 277 (R): N 119.691 119.691 121.711 -2.020 RESID 277 (R): H 9.013 9.013 8.460 0.553 RESID 278 (G): N 112.485 112.485 112.037 0.448 RESID 278 (G): H 9.350 9.350 8.700 0.650 RESID 279 (M): N 123.602 123.602 124.167 -0.565 RESID 279 (M): H 8.917 8.917 7.838 1.079 RESID 280 (G): N 110.641 110.641 106.881 3.760 RESID 280 (G): H 8.711 8.711 8.314 0.397 RESID 281 (E): N 122.478 122.478 120.272 2.206 RESID 281 (E): H 8.661 8.661 8.298 0.363 RESID 282 (S): N 117.410 117.410 116.897 0.513 RESID 282 (S): H 7.902 7.902 8.069 -0.167 RESID 283 (N): N 114.298 114.298 118.885 -4.587 RESID 283 (N): H 8.998 8.998 8.204 0.794 RESID 285 (V): N 124.829 124.829 121.049 3.780 RESID 285 (V): H 8.518 8.518 8.186 0.332 RESID 286 (T): N 113.159 113.159 114.138 -0.979 RESID 286 (T): H 10.189 10.189 7.800 2.389 RESID 287 (G): N 110.132 110.132 106.972 3.160 RESID 287 (G): H 7.312 7.312 8.440 -1.128 RESID 288 (N): N 126.937 126.937 118.707 8.230 RESID 288 (N): H 9.098 9.098 7.590 1.508 RESID 289 (T): N 115.267 115.267 115.329 -0.062 RESID 289 (T): H 8.611 8.611 8.080 0.531 RESID 290 (C): N 117.405 117.405 120.166 -2.761 RESID 290 (C): H 8.551 8.551 8.423 0.128 RESID 291 (D): N 122.053 122.053 123.387 -1.334 RESID 291 (D): H 8.687 8.687 7.811 0.876 RESID 292 (N): N 121.647 121.647 118.907 2.740 RESID 292 (N): H 8.755 8.755 8.489 0.266 RESID 293 (V): N 122.778 122.778 119.904 2.874 RESID 293 (V): H 7.398 7.398 7.528 -0.130 RESID 294 (K): N 125.245 125.245 124.493 0.752 RESID 294 (K): H 8.385 8.385 8.501 -0.116 RESID 295 (Q): N 120.298 120.298 119.339 0.959 RESID 295 (Q): H 7.778 7.778 7.804 -0.026 RESID 296 (R): N 126.561 126.561 125.257 1.304 RESID 296 (R): H 8.793 8.793 9.089 -0.296 RESID 297 (A): N 119.550 119.550 122.507 -2.957 RESID 297 (A): H 8.687 8.687 8.416 0.271 RESID 298 (A): N 119.106 119.106 120.057 -0.951 RESID 298 (A): H 7.075 7.075 8.270 -1.195 RESID 299 (L): N 124.787 124.787 120.563 4.224 RESID 299 (L): H 8.705 8.705 8.095 0.610 RESID 300 (I): N 119.258 119.258 118.364 0.894 RESID 300 (I): H 8.318 8.318 8.750 -0.432 RESID 301 (D): N 119.186 119.186 117.595 1.591 RESID 301 (D): H 7.489 7.489 7.903 -0.414 RESID 302 (C): N 122.732 122.732 118.992 3.740 RESID 302 (C): H 8.463 8.463 7.676 0.787 RESID 303 (L): N 114.848 114.848 119.603 -4.755 RESID 303 (L): H 8.087 8.087 8.380 -0.293 RESID 304 (A): N 122.942 122.942 124.318 -1.376 RESID 304 (A): H 7.335 7.335 7.636 -0.301 RESID 306 (D): N 112.399 112.399 118.446 -6.047 RESID 306 (D): H 8.061 8.061 7.692 0.369 RESID 307 (R): N 117.200 117.200 118.728 -1.528 RESID 307 (R): H 7.577 7.577 7.688 -0.111 RESID 308 (R): N 124.332 124.332 122.370 1.962 RESID 308 (R): H 7.753 7.753 8.659 -0.906 RESID 309 (V): N 118.897 118.897 119.677 -0.780 RESID 309 (V): H 9.020 9.020 8.792 0.228 RESID 310 (E): N 125.678 125.678 125.929 -0.251 RESID 310 (E): H 9.652 9.652 8.736 0.916 RESID 311 (I): N 122.760 122.760 126.964 -4.204 RESID 311 (I): H 9.405 9.405 8.749 0.656 RESID 312 (E): N 127.936 127.936 129.960 -2.024 RESID 312 (E): H 9.367 9.367 9.129 0.238 RESID 313 (V): N 126.568 126.568 126.338 0.230 RESID 313 (V): H 9.181 9.181 8.237 0.944 RESID 314 (K): N 128.273 128.273 126.668 1.605 RESID 314 (K): H 9.095 9.095 8.614 0.481 RESID 315 (G): N 108.188 108.188 112.244 -4.056 RESID 315 (G): H 8.446 8.446 8.718 -0.272 RESID 316 (I): N 119.528 119.528 118.868 0.660 RESID 316 (I): H 7.953 7.953 7.433 0.520 RESID 317 (K): N 127.180 127.180 126.766 0.414 RESID 317 (K): H 8.210 8.210 8.378 -0.168 RESID 318 (D): N 122.691 122.691 123.859 -1.168 RESID 318 (D): H 8.422 8.422 8.345 0.078 RESID 319 (V): N 120.583 120.583 121.608 -1.025 RESID 319 (V): H 8.223 8.223 8.004 0.219 RESID 320 (V): N 124.833 124.833 122.774 2.059 RESID 320 (V): H 8.361 8.361 8.236 0.125 RESID 321 (T): N 119.444 119.444 116.346 3.098 RESID 321 (T): H 8.351 8.351 8.059 0.292 RESID 322 (Q): N 124.373 124.373 121.387 2.986 RESID 322 (Q): H 8.458 8.458 8.850 -0.392 RESID 324 (Q): N 121.431 121.431 117.873 3.558 RESID 324 (Q): H 8.539 8.539 8.712 -0.173 N HA C CA CB H RESID 190 (Q): -2.231 ----- ----- ----- ----- 0.135 RESID 191 (T): -3.755 ----- ----- ----- ----- -0.131 RESID 192 (K): -2.686 ----- ----- ----- ----- 0.356 RESID 193 (H): -3.293 ----- ----- ----- ----- -0.206 RESID 194 (F): -0.136 ----- ----- ----- ----- -0.197 RESID 195 (T): -1.015 ----- ----- ----- ----- 0.300 RESID 196 (L): -2.343 ----- ----- ----- ----- 0.339 RESID 197 (K): 0.163 ----- ----- ----- ----- 0.313 RESID 198 (S): 4.968 ----- ----- ----- ----- 0.151 RESID 199 (D): -2.631 ----- ----- ----- ----- 0.836 RESID 200 (V): 0.454 ----- ----- ----- ----- -0.529 RESID 201 (L): -3.733 ----- ----- ----- ----- -0.032 RESID 202 (F): 0.481 ----- ----- ----- ----- 1.346 RESID 203 (N): -0.152 ----- ----- ----- ----- -0.085 RESID 204 (F): 1.502 ----- ----- ----- ----- -0.848 RESID 205 (N): -3.253 ----- ----- ----- ----- 0.488 RESID 208 (T): -4.471 ----- ----- ----- ----- -0.739 RESID 209 (L): -2.215 ----- ----- ----- ----- 0.323 RESID 210 (K): 0.443 ----- ----- ----- ----- 0.661 RESID 212 (E): 1.722 ----- ----- ----- ----- 1.180 RESID 213 (G): 1.522 ----- ----- ----- ----- -0.743 RESID 214 (Q): -0.707 ----- ----- ----- ----- -0.253 RESID 215 (A): -3.309 ----- ----- ----- ----- -0.507 RESID 216 (A): -0.008 ----- ----- ----- ----- -0.131 RESID 217 (L): 0.609 ----- ----- ----- ----- -0.189 RESID 218 (D): 3.280 ----- ----- ----- ----- 0.845 RESID 219 (Q): 0.578 ----- ----- ----- ----- -0.053 RESID 220 (L): 0.679 ----- ----- ----- ----- -0.354 RESID 221 (Y): -0.258 ----- ----- ----- ----- 0.729 RESID 222 (S): -1.389 ----- ----- ----- ----- -0.138 RESID 223 (Q): -0.510 ----- ----- ----- ----- 0.121 RESID 224 (L): 2.860 ----- ----- ----- ----- 0.405 RESID 225 (S): -3.722 ----- ----- ----- ----- -0.748 RESID 226 (N): 0.413 ----- ----- ----- ----- 0.608 RESID 227 (L): 3.242 ----- ----- ----- ----- 0.379 RESID 228 (D): 7.989 ----- ----- ----- ----- 0.748 RESID 230 (K): 0.562 ----- ----- ----- ----- -0.024 RESID 231 (D): 1.945 ----- ----- ----- ----- 0.893 RESID 232 (G): -0.305 ----- ----- ----- ----- 0.297 RESID 233 (S): 0.787 ----- ----- ----- ----- 1.247 RESID 234 (V): -6.118 ----- ----- ----- ----- 0.508 RESID 235 (V): 2.460 ----- ----- ----- ----- 0.706 RESID 236 (V): -1.095 ----- ----- ----- ----- -0.443 RESID 237 (L): 0.257 ----- ----- ----- ----- 1.307 RESID 238 (G): -1.069 ----- ----- ----- ----- 0.147 RESID 239 (Y): -0.800 ----- ----- ----- ----- 0.048 RESID 240 (T): -5.256 ----- ----- ----- ----- 0.330 RESID 241 (D): -4.598 ----- ----- ----- ----- -1.210 RESID 244 (G): 3.422 ----- ----- ----- ----- -0.131 RESID 245 (S): -5.550 ----- ----- ----- ----- 0.581 RESID 246 (D): -1.908 ----- ----- ----- ----- 0.680 RESID 247 (A): 0.342 ----- ----- ----- ----- 0.211 RESID 248 (Y): 0.801 ----- ----- ----- ----- 0.284 RESID 249 (N): 1.792 ----- ----- ----- ----- 0.184 RESID 250 (Q): 3.623 ----- ----- ----- ----- 0.303 RESID 251 (G): -0.189 ----- ----- ----- ----- -0.468 RESID 252 (L): 1.363 ----- ----- ----- ----- 0.554 RESID 253 (S): -0.751 ----- ----- ----- ----- 0.283 RESID 254 (E): 3.634 ----- ----- ----- ----- -0.531 RESID 255 (R): -0.922 ----- ----- ----- ----- 0.121 RESID 256 (R): 1.737 ----- ----- ----- ----- 0.439 RESID 257 (A): -1.408 ----- ----- ----- ----- -0.173 RESID 258 (Q): -0.767 ----- ----- ----- ----- -0.082 RESID 259 (S): -0.158 ----- ----- ----- ----- -0.283 RESID 260 (V): -0.818 ----- ----- ----- ----- -0.660 RESID 261 (V): -0.454 ----- ----- ----- ----- 0.072 RESID 262 (D): -1.316 ----- ----- ----- ----- 0.432 RESID 263 (Y): 1.089 ----- ----- ----- ----- 0.351 RESID 264 (L): 0.922 ----- ----- ----- ----- 0.572 RESID 265 (I): 1.800 ----- ----- ----- ----- 0.515 RESID 266 (S): 3.367 ----- ----- ----- ----- 0.058 RESID 267 (K): 0.570 ----- ----- ----- ----- 0.263 RESID 268 (G): -4.493 ----- ----- ----- ----- -0.705 RESID 269 (I): 3.625 ----- ----- ----- ----- 0.301 RESID 271 (A): -1.174 ----- ----- ----- ----- 0.111 RESID 272 (D): -4.497 ----- ----- ----- ----- 0.132 RESID 273 (K): -1.215 ----- ----- ----- ----- 0.196 RESID 274 (I): 3.757 ----- ----- ----- ----- 0.058 RESID 275 (S): 4.085 ----- ----- ----- ----- -0.270 RESID 276 (A): -4.033 ----- ----- ----- ----- 0.043 RESID 277 (R): -2.020 ----- ----- ----- ----- 0.553 RESID 278 (G): 0.448 ----- ----- ----- ----- 0.650 RESID 279 (M): -0.565 ----- ----- ----- ----- 1.079 RESID 280 (G): 3.760 ----- ----- ----- ----- 0.397 RESID 281 (E): 2.206 ----- ----- ----- ----- 0.363 RESID 282 (S): 0.513 ----- ----- ----- ----- -0.167 RESID 283 (N): -4.587 ----- ----- ----- ----- 0.794 RESID 285 (V): 3.780 ----- ----- ----- ----- 0.332 RESID 286 (T): -0.979 ----- ----- ----- ----- 2.389 RESID 287 (G): 3.160 ----- ----- ----- ----- -1.128 RESID 288 (N): 8.230 ----- ----- ----- ----- 1.508 RESID 289 (T): -0.062 ----- ----- ----- ----- 0.531 RESID 290 (C): -2.761 ----- ----- ----- ----- 0.128 RESID 291 (D): -1.334 ----- ----- ----- ----- 0.876 RESID 292 (N): 2.740 ----- ----- ----- ----- 0.266 RESID 293 (V): 2.874 ----- ----- ----- ----- -0.130 RESID 294 (K): 0.752 ----- ----- ----- ----- -0.116 RESID 295 (Q): 0.959 ----- ----- ----- ----- -0.026 RESID 296 (R): 1.304 ----- ----- ----- ----- -0.296 RESID 297 (A): -2.957 ----- ----- ----- ----- 0.271 RESID 298 (A): -0.951 ----- ----- ----- ----- -1.195 RESID 299 (L): 4.224 ----- ----- ----- ----- 0.610 RESID 300 (I): 0.894 ----- ----- ----- ----- -0.432 RESID 301 (D): 1.591 ----- ----- ----- ----- -0.414 RESID 302 (C): 3.740 ----- ----- ----- ----- 0.787 RESID 303 (L): -4.755 ----- ----- ----- ----- -0.293 RESID 304 (A): -1.376 ----- ----- ----- ----- -0.301 RESID 306 (D): -6.047 ----- ----- ----- ----- 0.369 RESID 307 (R): -1.528 ----- ----- ----- ----- -0.111 RESID 308 (R): 1.962 ----- ----- ----- ----- -0.906 RESID 309 (V): -0.780 ----- ----- ----- ----- 0.228 RESID 310 (E): -0.251 ----- ----- ----- ----- 0.916 RESID 311 (I): -4.204 ----- ----- ----- ----- 0.656 RESID 312 (E): -2.024 ----- ----- ----- ----- 0.238 RESID 313 (V): 0.230 ----- ----- ----- ----- 0.944 RESID 314 (K): 1.605 ----- ----- ----- ----- 0.481 RESID 315 (G): -4.056 ----- ----- ----- ----- -0.272 RESID 316 (I): 0.660 ----- ----- ----- ----- 0.520 RESID 317 (K): 0.414 ----- ----- ----- ----- -0.168 RESID 318 (D): -1.168 ----- ----- ----- ----- 0.078 RESID 319 (V): -1.025 ----- ----- ----- ----- 0.219 RESID 320 (V): 2.059 ----- ----- ----- ----- 0.125 RESID 321 (T): 3.098 ----- ----- ----- ----- 0.292 RESID 322 (Q): 2.986 ----- ----- ----- ----- -0.392 RESID 324 (Q): 3.558 ----- ----- ----- ----- -0.173 DATA CS_STAT_INFO N RMS: 2.714 ppm Count: 126 Average Difference: 0.008 +/- 2.725 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.584 ppm Count: 126 Average Difference: -0.177 +/- 0.559 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 119.480 1.851 RESID 189 (V): H 8.262 8.262 8.100 0.162 RESID 190 (Q): N 124.616 124.616 123.245 1.371 RESID 190 (Q): H 8.794 8.794 8.577 0.217 RESID 191 (T): N 116.998 116.998 121.454 -4.456 RESID 191 (T): H 8.325 8.325 8.571 -0.246 RESID 192 (K): N 124.172 124.172 124.921 -0.749 RESID 192 (K): H 9.005 9.005 8.822 0.183 RESID 193 (H): N 120.545 120.545 118.472 2.073 RESID 193 (H): H 8.314 8.314 8.227 0.087 RESID 194 (F): N 122.258 122.258 123.743 -1.485 RESID 194 (F): H 9.093 9.093 8.760 0.333 RESID 195 (T): N 118.977 118.977 121.186 -2.209 RESID 195 (T): H 8.943 8.943 8.689 0.254 RESID 196 (L): N 127.633 127.633 130.623 -2.990 RESID 196 (L): H 9.382 9.382 8.952 0.430 RESID 197 (K): N 122.163 122.163 125.896 -3.733 RESID 197 (K): H 8.893 8.893 8.750 0.143 RESID 198 (S): N 123.132 123.132 122.345 0.787 RESID 198 (S): H 8.641 8.641 8.610 0.031 RESID 199 (D): N 118.369 118.369 121.717 -3.348 RESID 199 (D): H 9.135 9.135 8.346 0.789 RESID 200 (V): N 116.774 116.774 118.438 -1.664 RESID 200 (V): H 6.855 6.855 7.229 -0.374 RESID 201 (L): N 115.293 115.293 117.188 -1.895 RESID 201 (L): H 6.924 6.924 6.999 -0.075 RESID 202 (F): N 111.272 111.272 112.187 -0.915 RESID 202 (F): H 7.778 7.778 7.094 0.684 RESID 203 (N): N 119.638 119.638 120.123 -0.485 RESID 203 (N): H 8.508 8.508 8.777 -0.269 RESID 204 (F): N 120.488 120.488 117.376 3.112 RESID 204 (F): H 7.482 7.482 8.269 -0.787 RESID 205 (N): N 114.473 114.473 118.974 -4.501 RESID 205 (N): H 8.622 8.622 7.938 0.684 RESID 208 (T): N 109.984 109.984 113.453 -3.469 RESID 208 (T): H 7.197 7.197 7.563 -0.366 RESID 209 (L): N 124.628 124.628 125.370 -0.742 RESID 209 (L): H 8.874 8.874 8.418 0.456 RESID 210 (K): N 123.663 123.663 124.582 -0.919 RESID 210 (K): H 8.481 8.481 8.149 0.332 RESID 212 (E): N 118.009 118.009 116.384 1.625 RESID 212 (E): H 10.086 10.086 8.859 1.227 RESID 213 (G): N 110.379 110.379 108.041 2.338 RESID 213 (G): H 7.619 7.619 8.224 -0.605 RESID 214 (Q): N 121.362 121.362 121.832 -0.470 RESID 214 (Q): H 7.815 7.815 8.087 -0.272 RESID 215 (A): N 118.897 118.897 122.158 -3.261 RESID 215 (A): H 7.831 7.831 8.350 -0.519 RESID 216 (A): N 120.925 120.925 120.734 0.191 RESID 216 (A): H 7.528 7.528 7.687 -0.159 RESID 217 (L): N 119.535 119.535 118.397 1.138 RESID 217 (L): H 7.930 7.930 7.967 -0.037 RESID 218 (D): N 123.523 123.523 120.455 3.068 RESID 218 (D): H 9.000 9.000 8.155 0.845 RESID 219 (Q): N 119.786 119.786 118.997 0.789 RESID 219 (Q): H 7.715 7.715 7.942 -0.227 RESID 220 (L): N 121.571 121.571 121.384 0.187 RESID 220 (L): H 7.750 7.750 7.936 -0.186 RESID 221 (Y): N 119.360 119.360 119.736 -0.376 RESID 221 (Y): H 8.841 8.841 7.849 0.992 RESID 222 (S): N 113.313 113.313 114.586 -1.273 RESID 222 (S): H 7.811 7.811 7.882 -0.071 RESID 223 (Q): N 118.639 118.639 117.915 0.724 RESID 223 (Q): H 7.670 7.670 7.501 0.169 RESID 224 (L): N 117.925 117.925 115.585 2.340 RESID 224 (L): H 7.578 7.578 7.357 0.221 RESID 225 (S): N 112.354 112.354 116.518 -4.164 RESID 225 (S): H 7.193 7.193 8.076 -0.883 RESID 226 (N): N 119.790 119.790 119.001 0.789 RESID 226 (N): H 8.240 8.240 7.647 0.593 RESID 227 (L): N 121.369 121.369 116.019 5.350 RESID 227 (L): H 7.523 7.523 7.159 0.364 RESID 228 (D): N 127.654 127.654 120.264 7.390 RESID 228 (D): H 8.908 8.908 8.185 0.723 RESID 230 (K): N 118.263 118.263 118.833 -0.570 RESID 230 (K): H 8.212 8.212 7.793 0.419 RESID 231 (D): N 117.200 117.200 115.369 1.831 RESID 231 (D): H 8.521 8.521 7.944 0.577 RESID 232 (G): N 109.151 109.151 108.795 0.356 RESID 232 (G): H 8.007 8.007 7.767 0.240 RESID 233 (S): N 116.106 116.106 115.018 1.088 RESID 233 (S): H 8.668 8.668 7.394 1.274 RESID 234 (V): N 121.897 121.897 129.844 -7.947 RESID 234 (V): H 9.039 9.039 8.328 0.711 RESID 235 (V): N 129.796 129.796 128.119 1.677 RESID 235 (V): H 9.227 9.227 8.364 0.863 RESID 236 (V): N 127.617 127.617 128.860 -1.243 RESID 236 (V): H 8.820 8.820 9.314 -0.494 RESID 237 (L): N 127.719 127.719 127.063 0.656 RESID 237 (L): H 9.732 9.732 8.428 1.304 RESID 238 (G): N 108.192 108.192 109.315 -1.123 RESID 238 (G): H 8.608 8.608 8.426 0.182 RESID 239 (Y): N 122.266 122.266 123.321 -1.055 RESID 239 (Y): H 8.546 8.546 8.360 0.186 RESID 240 (T): N 112.806 112.806 115.070 -2.264 RESID 240 (T): H 8.735 8.735 8.638 0.097 RESID 241 (D): N 114.484 114.484 119.243 -4.759 RESID 241 (D): H 7.098 7.098 8.367 -1.269 RESID 244 (G): N 114.651 114.651 110.620 4.031 RESID 244 (G): H 8.556 8.556 8.769 -0.213 RESID 245 (S): N 115.483 115.483 120.333 -4.850 RESID 245 (S): H 8.386 8.386 7.749 0.637 RESID 246 (D): N 125.775 125.775 127.075 -1.300 RESID 246 (D): H 8.843 8.843 8.224 0.619 RESID 247 (A): N 122.858 122.858 122.098 0.760 RESID 247 (A): H 8.493 8.493 8.325 0.168 RESID 248 (Y): N 120.739 120.739 119.857 0.882 RESID 248 (Y): H 7.837 7.837 7.977 -0.140 RESID 249 (N): N 119.607 119.607 117.623 1.984 RESID 249 (N): H 8.653 8.653 8.109 0.544 RESID 250 (Q): N 122.604 122.604 120.012 2.592 RESID 250 (Q): H 8.697 8.697 8.171 0.526 RESID 251 (G): N 108.054 108.054 108.109 -0.055 RESID 251 (G): H 7.806 7.806 8.452 -0.646 RESID 252 (L): N 122.869 122.869 121.053 1.816 RESID 252 (L): H 8.289 8.289 7.771 0.518 RESID 253 (S): N 114.363 114.363 115.504 -1.141 RESID 253 (S): H 8.476 8.476 8.203 0.273 RESID 254 (E): N 125.148 125.148 121.130 4.018 RESID 254 (E): H 7.619 7.619 8.100 -0.481 RESID 255 (R): N 118.707 118.707 119.290 -0.583 RESID 255 (R): H 8.113 8.113 7.882 0.231 RESID 256 (R): N 119.645 119.645 118.943 0.702 RESID 256 (R): H 8.521 8.521 8.203 0.318 RESID 257 (A): N 121.005 121.005 121.032 -0.027 RESID 257 (A): H 7.900 7.900 8.232 -0.332 RESID 258 (Q): N 117.150 117.150 118.640 -1.490 RESID 258 (Q): H 8.503 8.503 8.138 0.365 RESID 259 (S): N 116.383 116.383 115.817 0.566 RESID 259 (S): H 8.365 8.365 8.003 0.362 RESID 260 (V): N 121.286 121.286 122.064 -0.778 RESID 260 (V): H 7.644 7.644 8.374 -0.730 RESID 261 (V): N 120.921 120.921 120.492 0.429 RESID 261 (V): H 8.116 8.116 8.122 -0.006 RESID 262 (D): N 119.045 119.045 119.945 -0.900 RESID 262 (D): H 9.281 9.281 8.764 0.517 RESID 263 (Y): N 121.715 121.715 120.703 1.012 RESID 263 (Y): H 7.997 7.997 7.486 0.511 RESID 264 (L): N 120.621 120.621 118.518 2.103 RESID 264 (L): H 8.541 8.541 7.868 0.673 RESID 265 (I): N 122.604 122.604 117.537 5.067 RESID 265 (I): H 9.108 9.108 7.792 1.316 RESID 266 (S): N 118.909 118.909 116.780 2.129 RESID 266 (S): H 7.845 7.845 7.734 0.111 RESID 267 (K): N 119.433 119.433 119.374 0.059 RESID 267 (K): H 7.156 7.156 7.194 -0.038 RESID 268 (G): N 102.890 102.890 106.683 -3.793 RESID 268 (G): H 7.367 7.367 8.037 -0.670 RESID 269 (I): N 125.099 125.099 121.100 3.999 RESID 269 (I): H 8.056 8.056 7.844 0.212 RESID 271 (A): N 125.137 125.137 126.636 -1.499 RESID 271 (A): H 8.715 8.715 8.566 0.149 RESID 272 (D): N 110.817 110.817 115.367 -4.550 RESID 272 (D): H 8.482 8.482 8.349 0.133 RESID 273 (K): N 117.412 117.412 118.811 -1.399 RESID 273 (K): H 7.887 7.887 7.687 0.200 RESID 274 (I): N 116.649 116.649 113.160 3.489 RESID 274 (I): H 7.339 7.339 7.307 0.032 RESID 275 (S): N 118.157 118.157 114.578 3.579 RESID 275 (S): H 7.936 7.936 8.427 -0.491 RESID 276 (A): N 123.086 123.086 128.505 -5.419 RESID 276 (A): H 8.679 8.679 8.625 0.054 RESID 277 (R): N 119.691 119.691 122.294 -2.603 RESID 277 (R): H 9.013 9.013 8.411 0.602 RESID 278 (G): N 112.485 112.485 111.729 0.756 RESID 278 (G): H 9.350 9.350 8.699 0.651 RESID 279 (M): N 123.602 123.602 124.115 -0.513 RESID 279 (M): H 8.917 8.917 8.010 0.907 RESID 280 (G): N 110.641 110.641 106.842 3.799 RESID 280 (G): H 8.711 8.711 8.242 0.469 RESID 281 (E): N 122.478 122.478 120.667 1.811 RESID 281 (E): H 8.661 8.661 8.174 0.487 RESID 282 (S): N 117.410 117.410 117.095 0.315 RESID 282 (S): H 7.902 7.902 8.285 -0.383 RESID 283 (N): N 114.298 114.298 117.565 -3.267 RESID 283 (N): H 8.998 8.998 7.903 1.095 RESID 285 (V): N 124.829 124.829 118.327 6.502 RESID 285 (V): H 8.518 8.518 8.080 0.438 RESID 286 (T): N 113.159 113.159 113.084 0.075 RESID 286 (T): H 10.189 10.189 7.972 2.217 RESID 287 (G): N 110.132 110.132 107.353 2.779 RESID 287 (G): H 7.312 7.312 8.685 -1.373 RESID 288 (N): N 126.937 126.937 117.940 8.997 RESID 288 (N): H 9.098 9.098 7.530 1.568 RESID 289 (T): N 115.267 115.267 115.872 -0.605 RESID 289 (T): H 8.611 8.611 8.070 0.541 RESID 290 (C): N 117.405 117.405 121.196 -3.791 RESID 290 (C): H 8.551 8.551 8.460 0.091 RESID 291 (D): N 122.053 122.053 122.181 -0.128 RESID 291 (D): H 8.687 8.687 7.713 0.974 RESID 292 (N): N 121.647 121.647 117.810 3.837 RESID 292 (N): H 8.755 8.755 8.434 0.321 RESID 293 (V): N 122.778 122.778 120.073 2.705 RESID 293 (V): H 7.398 7.398 7.380 0.018 RESID 294 (K): N 125.245 125.245 124.113 1.132 RESID 294 (K): H 8.385 8.385 8.379 0.006 RESID 295 (Q): N 120.298 120.298 121.233 -0.935 RESID 295 (Q): H 7.778 7.778 8.009 -0.231 RESID 296 (R): N 126.561 126.561 127.329 -0.768 RESID 296 (R): H 8.793 8.793 9.159 -0.366 RESID 297 (A): N 119.550 119.550 120.120 -0.570 RESID 297 (A): H 8.687 8.687 7.806 0.881 RESID 298 (A): N 119.106 119.106 120.455 -1.349 RESID 298 (A): H 7.075 7.075 8.052 -0.977 RESID 299 (L): N 124.787 124.787 119.904 4.883 RESID 299 (L): H 8.705 8.705 8.000 0.705 RESID 300 (I): N 119.258 119.258 118.130 1.128 RESID 300 (I): H 8.318 8.318 8.347 -0.029 RESID 301 (D): N 119.186 119.186 117.600 1.586 RESID 301 (D): H 7.489 7.489 7.770 -0.281 RESID 302 (C): N 122.732 122.732 119.011 3.721 RESID 302 (C): H 8.463 8.463 7.752 0.711 RESID 303 (L): N 114.848 114.848 118.332 -3.484 RESID 303 (L): H 8.087 8.087 8.069 0.018 RESID 304 (A): N 122.942 122.942 124.169 -1.227 RESID 304 (A): H 7.335 7.335 7.637 -0.302 RESID 306 (D): N 112.399 112.399 117.782 -5.383 RESID 306 (D): H 8.061 8.061 7.693 0.368 RESID 307 (R): N 117.200 117.200 118.543 -1.343 RESID 307 (R): H 7.577 7.577 7.591 -0.014 RESID 308 (R): N 124.332 124.332 122.472 1.860 RESID 308 (R): H 7.753 7.753 8.783 -1.030 RESID 309 (V): N 118.897 118.897 122.259 -3.362 RESID 309 (V): H 9.020 9.020 8.792 0.228 RESID 310 (E): N 125.678 125.678 128.335 -2.657 RESID 310 (E): H 9.652 9.652 8.675 0.977 RESID 311 (I): N 122.760 122.760 126.755 -3.995 RESID 311 (I): H 9.405 9.405 8.548 0.857 RESID 312 (E): N 127.936 127.936 129.407 -1.471 RESID 312 (E): H 9.367 9.367 8.911 0.456 RESID 313 (V): N 126.568 126.568 126.560 0.008 RESID 313 (V): H 9.181 9.181 8.139 1.042 RESID 314 (K): N 128.273 128.273 127.353 0.920 RESID 314 (K): H 9.095 9.095 8.658 0.437 RESID 315 (G): N 108.188 108.188 113.217 -5.029 RESID 315 (G): H 8.446 8.446 8.224 0.222 RESID 316 (I): N 119.528 119.528 120.654 -1.126 RESID 316 (I): H 7.953 7.953 7.795 0.158 RESID 317 (K): N 127.180 127.180 128.807 -1.627 RESID 317 (K): H 8.210 8.210 8.659 -0.449 RESID 318 (D): N 122.691 122.691 126.364 -3.673 RESID 318 (D): H 8.422 8.422 8.463 -0.041 RESID 319 (V): N 120.583 120.583 124.251 -3.668 RESID 319 (V): H 8.223 8.223 8.609 -0.386 RESID 320 (V): N 124.833 124.833 123.453 1.380 RESID 320 (V): H 8.361 8.361 7.924 0.437 RESID 321 (T): N 119.444 119.444 120.195 -0.751 RESID 321 (T): H 8.351 8.351 8.286 0.065 RESID 322 (Q): N 124.373 124.373 125.008 -0.635 RESID 322 (Q): H 8.458 8.458 8.551 -0.093 RESID 324 (Q): N 121.431 121.431 118.798 2.633 RESID 324 (Q): H 8.539 8.539 8.375 0.164 N HA C CA CB H RESID 190 (Q): 1.371 ----- ----- ----- ----- 0.217 RESID 191 (T): -4.456 ----- ----- ----- ----- -0.246 RESID 192 (K): -0.749 ----- ----- ----- ----- 0.183 RESID 193 (H): 2.073 ----- ----- ----- ----- 0.087 RESID 194 (F): -1.485 ----- ----- ----- ----- 0.333 RESID 195 (T): -2.209 ----- ----- ----- ----- 0.254 RESID 196 (L): -2.990 ----- ----- ----- ----- 0.430 RESID 197 (K): -3.733 ----- ----- ----- ----- 0.143 RESID 198 (S): 0.787 ----- ----- ----- ----- 0.031 RESID 199 (D): -3.348 ----- ----- ----- ----- 0.789 RESID 200 (V): -1.664 ----- ----- ----- ----- -0.374 RESID 201 (L): -1.895 ----- ----- ----- ----- -0.075 RESID 202 (F): -0.915 ----- ----- ----- ----- 0.684 RESID 203 (N): -0.485 ----- ----- ----- ----- -0.269 RESID 204 (F): 3.112 ----- ----- ----- ----- -0.787 RESID 205 (N): -4.501 ----- ----- ----- ----- 0.684 RESID 208 (T): -3.469 ----- ----- ----- ----- -0.366 RESID 209 (L): -0.742 ----- ----- ----- ----- 0.456 RESID 210 (K): -0.919 ----- ----- ----- ----- 0.332 RESID 212 (E): 1.625 ----- ----- ----- ----- 1.227 RESID 213 (G): 2.338 ----- ----- ----- ----- -0.605 RESID 214 (Q): -0.470 ----- ----- ----- ----- -0.272 RESID 215 (A): -3.261 ----- ----- ----- ----- -0.519 RESID 216 (A): 0.191 ----- ----- ----- ----- -0.159 RESID 217 (L): 1.138 ----- ----- ----- ----- -0.037 RESID 218 (D): 3.068 ----- ----- ----- ----- 0.845 RESID 219 (Q): 0.789 ----- ----- ----- ----- -0.227 RESID 220 (L): 0.187 ----- ----- ----- ----- -0.186 RESID 221 (Y): -0.376 ----- ----- ----- ----- 0.992 RESID 222 (S): -1.273 ----- ----- ----- ----- -0.071 RESID 223 (Q): 0.724 ----- ----- ----- ----- 0.169 RESID 224 (L): 2.340 ----- ----- ----- ----- 0.221 RESID 225 (S): -4.164 ----- ----- ----- ----- -0.883 RESID 226 (N): 0.789 ----- ----- ----- ----- 0.593 RESID 227 (L): 5.350 ----- ----- ----- ----- 0.364 RESID 228 (D): 7.390 ----- ----- ----- ----- 0.723 RESID 230 (K): -0.570 ----- ----- ----- ----- 0.419 RESID 231 (D): 1.831 ----- ----- ----- ----- 0.577 RESID 232 (G): 0.356 ----- ----- ----- ----- 0.240 RESID 233 (S): 1.088 ----- ----- ----- ----- 1.274 RESID 234 (V): -7.947 ----- ----- ----- ----- 0.711 RESID 235 (V): 1.677 ----- ----- ----- ----- 0.863 RESID 236 (V): -1.243 ----- ----- ----- ----- -0.494 RESID 237 (L): 0.656 ----- ----- ----- ----- 1.304 RESID 238 (G): -1.123 ----- ----- ----- ----- 0.182 RESID 239 (Y): -1.055 ----- ----- ----- ----- 0.186 RESID 240 (T): -2.264 ----- ----- ----- ----- 0.097 RESID 241 (D): -4.759 ----- ----- ----- ----- -1.269 RESID 244 (G): 4.031 ----- ----- ----- ----- -0.213 RESID 245 (S): -4.850 ----- ----- ----- ----- 0.637 RESID 246 (D): -1.300 ----- ----- ----- ----- 0.619 RESID 247 (A): 0.760 ----- ----- ----- ----- 0.168 RESID 248 (Y): 0.882 ----- ----- ----- ----- -0.140 RESID 249 (N): 1.984 ----- ----- ----- ----- 0.544 RESID 250 (Q): 2.592 ----- ----- ----- ----- 0.526 RESID 251 (G): -0.055 ----- ----- ----- ----- -0.646 RESID 252 (L): 1.816 ----- ----- ----- ----- 0.518 RESID 253 (S): -1.141 ----- ----- ----- ----- 0.273 RESID 254 (E): 4.018 ----- ----- ----- ----- -0.481 RESID 255 (R): -0.583 ----- ----- ----- ----- 0.231 RESID 256 (R): 0.702 ----- ----- ----- ----- 0.318 RESID 257 (A): -0.027 ----- ----- ----- ----- -0.332 RESID 258 (Q): -1.490 ----- ----- ----- ----- 0.365 RESID 259 (S): 0.566 ----- ----- ----- ----- 0.362 RESID 260 (V): -0.778 ----- ----- ----- ----- -0.730 RESID 261 (V): 0.429 ----- ----- ----- ----- -0.006 RESID 262 (D): -0.900 ----- ----- ----- ----- 0.517 RESID 263 (Y): 1.012 ----- ----- ----- ----- 0.511 RESID 264 (L): 2.103 ----- ----- ----- ----- 0.673 RESID 265 (I): 5.067 ----- ----- ----- ----- 1.316 RESID 266 (S): 2.129 ----- ----- ----- ----- 0.111 RESID 267 (K): 0.059 ----- ----- ----- ----- -0.038 RESID 268 (G): -3.793 ----- ----- ----- ----- -0.670 RESID 269 (I): 3.999 ----- ----- ----- ----- 0.212 RESID 271 (A): -1.499 ----- ----- ----- ----- 0.149 RESID 272 (D): -4.550 ----- ----- ----- ----- 0.133 RESID 273 (K): -1.399 ----- ----- ----- ----- 0.200 RESID 274 (I): 3.489 ----- ----- ----- ----- 0.032 RESID 275 (S): 3.579 ----- ----- ----- ----- -0.491 RESID 276 (A): -5.419 ----- ----- ----- ----- 0.054 RESID 277 (R): -2.603 ----- ----- ----- ----- 0.602 RESID 278 (G): 0.756 ----- ----- ----- ----- 0.651 RESID 279 (M): -0.513 ----- ----- ----- ----- 0.907 RESID 280 (G): 3.799 ----- ----- ----- ----- 0.469 RESID 281 (E): 1.811 ----- ----- ----- ----- 0.487 RESID 282 (S): 0.315 ----- ----- ----- ----- -0.383 RESID 283 (N): -3.267 ----- ----- ----- ----- 1.095 RESID 285 (V): 6.502 ----- ----- ----- ----- 0.438 RESID 286 (T): 0.075 ----- ----- ----- ----- 2.217 RESID 287 (G): 2.779 ----- ----- ----- ----- -1.373 RESID 288 (N): 8.997 ----- ----- ----- ----- 1.568 RESID 289 (T): -0.605 ----- ----- ----- ----- 0.541 RESID 290 (C): -3.791 ----- ----- ----- ----- 0.091 RESID 291 (D): -0.128 ----- ----- ----- ----- 0.974 RESID 292 (N): 3.837 ----- ----- ----- ----- 0.321 RESID 293 (V): 2.705 ----- ----- ----- ----- 0.018 RESID 294 (K): 1.132 ----- ----- ----- ----- 0.006 RESID 295 (Q): -0.935 ----- ----- ----- ----- -0.231 RESID 296 (R): -0.768 ----- ----- ----- ----- -0.366 RESID 297 (A): -0.570 ----- ----- ----- ----- 0.881 RESID 298 (A): -1.349 ----- ----- ----- ----- -0.977 RESID 299 (L): 4.883 ----- ----- ----- ----- 0.705 RESID 300 (I): 1.128 ----- ----- ----- ----- -0.029 RESID 301 (D): 1.586 ----- ----- ----- ----- -0.281 RESID 302 (C): 3.721 ----- ----- ----- ----- 0.711 RESID 303 (L): -3.484 ----- ----- ----- ----- 0.018 RESID 304 (A): -1.227 ----- ----- ----- ----- -0.302 RESID 306 (D): -5.383 ----- ----- ----- ----- 0.368 RESID 307 (R): -1.343 ----- ----- ----- ----- -0.014 RESID 308 (R): 1.860 ----- ----- ----- ----- -1.030 RESID 309 (V): -3.362 ----- ----- ----- ----- 0.228 RESID 310 (E): -2.657 ----- ----- ----- ----- 0.977 RESID 311 (I): -3.995 ----- ----- ----- ----- 0.857 RESID 312 (E): -1.471 ----- ----- ----- ----- 0.456 RESID 313 (V): 0.008 ----- ----- ----- ----- 1.042 RESID 314 (K): 0.920 ----- ----- ----- ----- 0.437 RESID 315 (G): -5.029 ----- ----- ----- ----- 0.222 RESID 316 (I): -1.126 ----- ----- ----- ----- 0.158 RESID 317 (K): -1.627 ----- ----- ----- ----- -0.449 RESID 318 (D): -3.673 ----- ----- ----- ----- -0.041 RESID 319 (V): -3.668 ----- ----- ----- ----- -0.386 RESID 320 (V): 1.380 ----- ----- ----- ----- 0.437 RESID 321 (T): -0.751 ----- ----- ----- ----- 0.065 RESID 322 (Q): -0.635 ----- ----- ----- ----- -0.093 RESID 324 (Q): 2.633 ----- ----- ----- ----- 0.164 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 126 Average Difference: 0.103 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.603 ppm Count: 126 Average Difference: -0.205 +/- 0.569 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 120.919 0.412 RESID 189 (V): H 8.262 8.262 8.112 0.150 RESID 190 (Q): N 124.616 124.616 123.436 1.180 RESID 190 (Q): H 8.794 8.794 8.531 0.263 RESID 191 (T): N 116.998 116.998 120.832 -3.834 RESID 191 (T): H 8.325 8.325 8.475 -0.150 RESID 192 (K): N 124.172 124.172 123.283 0.889 RESID 192 (K): H 9.005 9.005 8.793 0.212 RESID 193 (H): N 120.545 120.545 118.434 2.111 RESID 193 (H): H 8.314 8.314 8.224 0.090 RESID 194 (F): N 122.258 122.258 124.830 -2.572 RESID 194 (F): H 9.093 9.093 9.045 0.048 RESID 195 (T): N 118.977 118.977 120.601 -1.624 RESID 195 (T): H 8.943 8.943 8.725 0.218 RESID 196 (L): N 127.633 127.633 130.213 -2.580 RESID 196 (L): H 9.382 9.382 8.799 0.583 RESID 197 (K): N 122.163 122.163 122.979 -0.816 RESID 197 (K): H 8.893 8.893 8.725 0.168 RESID 198 (S): N 123.132 123.132 118.950 4.182 RESID 198 (S): H 8.641 8.641 8.516 0.125 RESID 199 (D): N 118.369 118.369 120.495 -2.126 RESID 199 (D): H 9.135 9.135 8.251 0.884 RESID 200 (V): N 116.774 116.774 113.759 3.015 RESID 200 (V): H 6.855 6.855 7.465 -0.610 RESID 201 (L): N 115.293 115.293 118.635 -3.342 RESID 201 (L): H 6.924 6.924 6.865 0.059 RESID 202 (F): N 111.272 111.272 110.177 1.095 RESID 202 (F): H 7.778 7.778 6.419 1.359 RESID 203 (N): N 119.638 119.638 120.108 -0.470 RESID 203 (N): H 8.508 8.508 8.737 -0.229 RESID 204 (F): N 120.488 120.488 116.650 3.838 RESID 204 (F): H 7.482 7.482 7.904 -0.422 RESID 205 (N): N 114.473 114.473 118.779 -4.306 RESID 205 (N): H 8.622 8.622 7.918 0.704 RESID 208 (T): N 109.984 109.984 114.684 -4.700 RESID 208 (T): H 7.197 7.197 7.630 -0.433 RESID 209 (L): N 124.628 124.628 127.887 -3.259 RESID 209 (L): H 8.874 8.874 8.451 0.423 RESID 210 (K): N 123.663 123.663 123.848 -0.185 RESID 210 (K): H 8.481 8.481 8.033 0.448 RESID 212 (E): N 118.009 118.009 116.866 1.143 RESID 212 (E): H 10.086 10.086 8.887 1.199 RESID 213 (G): N 110.379 110.379 108.054 2.325 RESID 213 (G): H 7.619 7.619 8.269 -0.650 RESID 214 (Q): N 121.362 121.362 121.898 -0.536 RESID 214 (Q): H 7.815 7.815 8.056 -0.241 RESID 215 (A): N 118.897 118.897 122.114 -3.217 RESID 215 (A): H 7.831 7.831 8.337 -0.506 RESID 216 (A): N 120.925 120.925 120.811 0.114 RESID 216 (A): H 7.528 7.528 7.641 -0.113 RESID 217 (L): N 119.535 119.535 118.934 0.601 RESID 217 (L): H 7.930 7.930 8.092 -0.162 RESID 218 (D): N 123.523 123.523 120.073 3.450 RESID 218 (D): H 9.000 9.000 8.192 0.808 RESID 219 (Q): N 119.786 119.786 119.412 0.374 RESID 219 (Q): H 7.715 7.715 7.740 -0.025 RESID 220 (L): N 121.571 121.571 120.936 0.635 RESID 220 (L): H 7.750 7.750 8.128 -0.378 RESID 221 (Y): N 119.360 119.360 119.805 -0.445 RESID 221 (Y): H 8.841 8.841 8.078 0.763 RESID 222 (S): N 113.313 113.313 115.332 -2.019 RESID 222 (S): H 7.811 7.811 7.923 -0.112 RESID 223 (Q): N 118.639 118.639 119.860 -1.221 RESID 223 (Q): H 7.670 7.670 7.526 0.144 RESID 224 (L): N 117.925 117.925 116.629 1.296 RESID 224 (L): H 7.578 7.578 7.301 0.277 RESID 225 (S): N 112.354 112.354 116.240 -3.886 RESID 225 (S): H 7.193 7.193 8.067 -0.874 RESID 226 (N): N 119.790 119.790 119.418 0.372 RESID 226 (N): H 8.240 8.240 7.539 0.701 RESID 227 (L): N 121.369 121.369 116.810 4.559 RESID 227 (L): H 7.523 7.523 7.147 0.376 RESID 228 (D): N 127.654 127.654 119.597 8.057 RESID 228 (D): H 8.908 8.908 8.580 0.328 RESID 230 (K): N 118.263 118.263 118.497 -0.234 RESID 230 (K): H 8.212 8.212 7.644 0.568 RESID 231 (D): N 117.200 117.200 114.771 2.429 RESID 231 (D): H 8.521 8.521 7.648 0.873 RESID 232 (G): N 109.151 109.151 109.946 -0.795 RESID 232 (G): H 8.007 8.007 7.695 0.312 RESID 233 (S): N 116.106 116.106 115.121 0.985 RESID 233 (S): H 8.668 8.668 7.426 1.242 RESID 234 (V): N 121.897 121.897 129.574 -7.677 RESID 234 (V): H 9.039 9.039 8.389 0.650 RESID 235 (V): N 129.796 129.796 128.025 1.771 RESID 235 (V): H 9.227 9.227 8.301 0.926 RESID 236 (V): N 127.617 127.617 128.099 -0.482 RESID 236 (V): H 8.820 8.820 9.259 -0.439 RESID 237 (L): N 127.719 127.719 126.958 0.761 RESID 237 (L): H 9.732 9.732 8.479 1.253 RESID 238 (G): N 108.192 108.192 108.770 -0.578 RESID 238 (G): H 8.608 8.608 8.306 0.302 RESID 239 (Y): N 122.266 122.266 121.858 0.408 RESID 239 (Y): H 8.546 8.546 9.233 -0.687 RESID 240 (T): N 112.806 112.806 117.697 -4.891 RESID 240 (T): H 8.735 8.735 8.400 0.335 RESID 241 (D): N 114.484 114.484 120.826 -6.342 RESID 241 (D): H 7.098 7.098 8.350 -1.252 RESID 244 (G): N 114.651 114.651 108.605 6.046 RESID 244 (G): H 8.556 8.556 8.175 0.381 RESID 245 (S): N 115.483 115.483 117.167 -1.684 RESID 245 (S): H 8.386 8.386 7.916 0.470 RESID 246 (D): N 125.775 125.775 127.503 -1.728 RESID 246 (D): H 8.843 8.843 8.923 -0.080 RESID 247 (A): N 122.858 122.858 123.563 -0.705 RESID 247 (A): H 8.493 8.493 8.278 0.215 RESID 248 (Y): N 120.739 120.739 119.581 1.158 RESID 248 (Y): H 7.837 7.837 8.080 -0.243 RESID 249 (N): N 119.607 119.607 118.160 1.447 RESID 249 (N): H 8.653 8.653 8.590 0.063 RESID 250 (Q): N 122.604 122.604 118.215 4.389 RESID 250 (Q): H 8.697 8.697 8.672 0.025 RESID 251 (G): N 108.054 108.054 108.129 -0.075 RESID 251 (G): H 7.806 7.806 8.178 -0.372 RESID 252 (L): N 122.869 122.869 121.915 0.954 RESID 252 (L): H 8.289 8.289 7.680 0.609 RESID 253 (S): N 114.363 114.363 115.606 -1.243 RESID 253 (S): H 8.476 8.476 8.117 0.359 RESID 254 (E): N 125.148 125.148 122.413 2.735 RESID 254 (E): H 7.619 7.619 8.162 -0.543 RESID 255 (R): N 118.707 118.707 120.188 -1.481 RESID 255 (R): H 8.113 8.113 8.055 0.058 RESID 256 (R): N 119.645 119.645 118.274 1.371 RESID 256 (R): H 8.521 8.521 8.116 0.405 RESID 257 (A): N 121.005 121.005 121.154 -0.149 RESID 257 (A): H 7.900 7.900 8.115 -0.215 RESID 258 (Q): N 117.150 117.150 119.172 -2.022 RESID 258 (Q): H 8.503 8.503 8.645 -0.142 RESID 259 (S): N 116.383 116.383 115.815 0.568 RESID 259 (S): H 8.365 8.365 8.649 -0.284 RESID 260 (V): N 121.286 121.286 121.961 -0.675 RESID 260 (V): H 7.644 7.644 8.306 -0.662 RESID 261 (V): N 120.921 120.921 121.282 -0.361 RESID 261 (V): H 8.116 8.116 8.053 0.063 RESID 262 (D): N 119.045 119.045 119.840 -0.795 RESID 262 (D): H 9.281 9.281 8.618 0.663 RESID 263 (Y): N 121.715 121.715 120.104 1.611 RESID 263 (Y): H 7.997 7.997 7.589 0.408 RESID 264 (L): N 120.621 120.621 119.214 1.407 RESID 264 (L): H 8.541 8.541 8.085 0.456 RESID 265 (I): N 122.604 122.604 119.295 3.309 RESID 265 (I): H 9.108 9.108 7.724 1.384 RESID 266 (S): N 118.909 118.909 116.800 2.109 RESID 266 (S): H 7.845 7.845 7.754 0.091 RESID 267 (K): N 119.433 119.433 120.050 -0.617 RESID 267 (K): H 7.156 7.156 7.534 -0.378 RESID 268 (G): N 102.890 102.890 107.452 -4.562 RESID 268 (G): H 7.367 7.367 8.172 -0.805 RESID 269 (I): N 125.099 125.099 121.384 3.715 RESID 269 (I): H 8.056 8.056 7.603 0.453 RESID 271 (A): N 125.137 125.137 125.386 -0.249 RESID 271 (A): H 8.715 8.715 8.517 0.198 RESID 272 (D): N 110.817 110.817 115.243 -4.426 RESID 272 (D): H 8.482 8.482 8.162 0.320 RESID 273 (K): N 117.412 117.412 118.443 -1.031 RESID 273 (K): H 7.887 7.887 7.714 0.173 RESID 274 (I): N 116.649 116.649 112.501 4.148 RESID 274 (I): H 7.339 7.339 7.276 0.063 RESID 275 (S): N 118.157 118.157 113.971 4.186 RESID 275 (S): H 7.936 7.936 8.316 -0.380 RESID 276 (A): N 123.086 123.086 128.361 -5.275 RESID 276 (A): H 8.679 8.679 8.643 0.036 RESID 277 (R): N 119.691 119.691 120.774 -1.083 RESID 277 (R): H 9.013 9.013 8.631 0.382 RESID 278 (G): N 112.485 112.485 109.331 3.154 RESID 278 (G): H 9.350 9.350 8.534 0.816 RESID 279 (M): N 123.602 123.602 124.124 -0.522 RESID 279 (M): H 8.917 8.917 8.663 0.254 RESID 280 (G): N 110.641 110.641 109.699 0.942 RESID 280 (G): H 8.711 8.711 7.913 0.798 RESID 281 (E): N 122.478 122.478 121.943 0.535 RESID 281 (E): H 8.661 8.661 8.037 0.624 RESID 282 (S): N 117.410 117.410 116.203 1.207 RESID 282 (S): H 7.902 7.902 8.212 -0.310 RESID 283 (N): N 114.298 114.298 117.845 -3.547 RESID 283 (N): H 8.998 8.998 7.830 1.168 RESID 285 (V): N 124.829 124.829 119.498 5.331 RESID 285 (V): H 8.518 8.518 7.870 0.648 RESID 286 (T): N 113.159 113.159 113.980 -0.821 RESID 286 (T): H 10.189 10.189 7.669 2.520 RESID 287 (G): N 110.132 110.132 110.541 -0.409 RESID 287 (G): H 7.312 7.312 8.129 -0.817 RESID 288 (N): N 126.937 126.937 120.265 6.672 RESID 288 (N): H 9.098 9.098 8.620 0.478 RESID 289 (T): N 115.267 115.267 117.555 -2.288 RESID 289 (T): H 8.611 8.611 7.870 0.741 RESID 290 (C): N 117.405 117.405 119.175 -1.770 RESID 290 (C): H 8.551 8.551 8.544 0.007 RESID 291 (D): N 122.053 122.053 124.229 -2.176 RESID 291 (D): H 8.687 8.687 7.911 0.776 RESID 292 (N): N 121.647 121.647 118.655 2.992 RESID 292 (N): H 8.755 8.755 8.752 0.003 RESID 293 (V): N 122.778 122.778 120.144 2.634 RESID 293 (V): H 7.398 7.398 7.427 -0.029 RESID 294 (K): N 125.245 125.245 124.725 0.520 RESID 294 (K): H 8.385 8.385 8.518 -0.133 RESID 295 (Q): N 120.298 120.298 118.637 1.661 RESID 295 (Q): H 7.778 7.778 7.700 0.078 RESID 296 (R): N 126.561 126.561 126.455 0.106 RESID 296 (R): H 8.793 8.793 9.104 -0.311 RESID 297 (A): N 119.550 119.550 121.193 -1.643 RESID 297 (A): H 8.687 8.687 8.525 0.162 RESID 298 (A): N 119.106 119.106 120.825 -1.719 RESID 298 (A): H 7.075 7.075 8.156 -1.081 RESID 299 (L): N 124.787 124.787 120.514 4.273 RESID 299 (L): H 8.705 8.705 8.276 0.429 RESID 300 (I): N 119.258 119.258 117.729 1.529 RESID 300 (I): H 8.318 8.318 8.456 -0.138 RESID 301 (D): N 119.186 119.186 118.665 0.521 RESID 301 (D): H 7.489 7.489 7.619 -0.130 RESID 302 (C): N 122.732 122.732 119.156 3.576 RESID 302 (C): H 8.463 8.463 7.845 0.618 RESID 303 (L): N 114.848 114.848 119.575 -4.727 RESID 303 (L): H 8.087 8.087 8.646 -0.559 RESID 304 (A): N 122.942 122.942 123.326 -0.384 RESID 304 (A): H 7.335 7.335 7.595 -0.260 RESID 306 (D): N 112.399 112.399 115.958 -3.559 RESID 306 (D): H 8.061 8.061 7.830 0.231 RESID 307 (R): N 117.200 117.200 120.817 -3.617 RESID 307 (R): H 7.577 7.577 7.891 -0.314 RESID 308 (R): N 124.332 124.332 120.338 3.994 RESID 308 (R): H 7.753 7.753 8.897 -1.144 RESID 309 (V): N 118.897 118.897 115.337 3.560 RESID 309 (V): H 9.020 9.020 8.924 0.096 RESID 310 (E): N 125.678 125.678 123.501 2.177 RESID 310 (E): H 9.652 9.652 8.685 0.967 RESID 311 (I): N 122.760 122.760 127.027 -4.267 RESID 311 (I): H 9.405 9.405 8.575 0.830 RESID 312 (E): N 127.936 127.936 129.052 -1.116 RESID 312 (E): H 9.367 9.367 8.911 0.456 RESID 313 (V): N 126.568 126.568 126.115 0.453 RESID 313 (V): H 9.181 9.181 8.148 1.033 RESID 314 (K): N 128.273 128.273 127.260 1.013 RESID 314 (K): H 9.095 9.095 9.023 0.072 RESID 315 (G): N 108.188 108.188 114.018 -5.830 RESID 315 (G): H 8.446 8.446 8.478 -0.032 RESID 316 (I): N 119.528 119.528 118.073 1.455 RESID 316 (I): H 7.953 7.953 7.316 0.637 RESID 317 (K): N 127.180 127.180 122.452 4.728 RESID 317 (K): H 8.210 8.210 8.456 -0.246 RESID 318 (D): N 122.691 122.691 118.566 4.125 RESID 318 (D): H 8.422 8.422 8.202 0.220 RESID 319 (V): N 120.583 120.583 119.758 0.825 RESID 319 (V): H 8.223 8.223 8.260 -0.037 RESID 320 (V): N 124.833 124.833 128.562 -3.729 RESID 320 (V): H 8.361 8.361 8.450 -0.089 RESID 321 (T): N 119.444 119.444 119.240 0.204 RESID 321 (T): H 8.351 8.351 8.116 0.235 RESID 322 (Q): N 124.373 124.373 121.773 2.600 RESID 322 (Q): H 8.458 8.458 8.387 0.071 RESID 324 (Q): N 121.431 121.431 119.600 1.831 RESID 324 (Q): H 8.539 8.539 8.410 0.129 N HA C CA CB H RESID 190 (Q): 1.180 ----- ----- ----- ----- 0.263 RESID 191 (T): -3.834 ----- ----- ----- ----- -0.150 RESID 192 (K): 0.889 ----- ----- ----- ----- 0.212 RESID 193 (H): 2.111 ----- ----- ----- ----- 0.090 RESID 194 (F): -2.572 ----- ----- ----- ----- 0.048 RESID 195 (T): -1.624 ----- ----- ----- ----- 0.218 RESID 196 (L): -2.580 ----- ----- ----- ----- 0.583 RESID 197 (K): -0.816 ----- ----- ----- ----- 0.168 RESID 198 (S): 4.182 ----- ----- ----- ----- 0.125 RESID 199 (D): -2.126 ----- ----- ----- ----- 0.884 RESID 200 (V): 3.015 ----- ----- ----- ----- -0.610 RESID 201 (L): -3.342 ----- ----- ----- ----- 0.059 RESID 202 (F): 1.095 ----- ----- ----- ----- 1.359 RESID 203 (N): -0.470 ----- ----- ----- ----- -0.229 RESID 204 (F): 3.838 ----- ----- ----- ----- -0.422 RESID 205 (N): -4.306 ----- ----- ----- ----- 0.704 RESID 208 (T): -4.700 ----- ----- ----- ----- -0.433 RESID 209 (L): -3.259 ----- ----- ----- ----- 0.423 RESID 210 (K): -0.185 ----- ----- ----- ----- 0.448 RESID 212 (E): 1.143 ----- ----- ----- ----- 1.199 RESID 213 (G): 2.325 ----- ----- ----- ----- -0.650 RESID 214 (Q): -0.536 ----- ----- ----- ----- -0.241 RESID 215 (A): -3.217 ----- ----- ----- ----- -0.506 RESID 216 (A): 0.114 ----- ----- ----- ----- -0.113 RESID 217 (L): 0.601 ----- ----- ----- ----- -0.162 RESID 218 (D): 3.450 ----- ----- ----- ----- 0.808 RESID 219 (Q): 0.374 ----- ----- ----- ----- -0.025 RESID 220 (L): 0.635 ----- ----- ----- ----- -0.378 RESID 221 (Y): -0.445 ----- ----- ----- ----- 0.763 RESID 222 (S): -2.019 ----- ----- ----- ----- -0.112 RESID 223 (Q): -1.221 ----- ----- ----- ----- 0.144 RESID 224 (L): 1.296 ----- ----- ----- ----- 0.277 RESID 225 (S): -3.886 ----- ----- ----- ----- -0.874 RESID 226 (N): 0.372 ----- ----- ----- ----- 0.701 RESID 227 (L): 4.559 ----- ----- ----- ----- 0.376 RESID 228 (D): 8.057 ----- ----- ----- ----- 0.328 RESID 230 (K): -0.234 ----- ----- ----- ----- 0.568 RESID 231 (D): 2.429 ----- ----- ----- ----- 0.873 RESID 232 (G): -0.795 ----- ----- ----- ----- 0.312 RESID 233 (S): 0.985 ----- ----- ----- ----- 1.242 RESID 234 (V): -7.677 ----- ----- ----- ----- 0.650 RESID 235 (V): 1.771 ----- ----- ----- ----- 0.926 RESID 236 (V): -0.482 ----- ----- ----- ----- -0.439 RESID 237 (L): 0.761 ----- ----- ----- ----- 1.253 RESID 238 (G): -0.578 ----- ----- ----- ----- 0.302 RESID 239 (Y): 0.408 ----- ----- ----- ----- -0.687 RESID 240 (T): -4.891 ----- ----- ----- ----- 0.335 RESID 241 (D): -6.342 ----- ----- ----- ----- -1.252 RESID 244 (G): 6.046 ----- ----- ----- ----- 0.381 RESID 245 (S): -1.684 ----- ----- ----- ----- 0.470 RESID 246 (D): -1.728 ----- ----- ----- ----- -0.080 RESID 247 (A): -0.705 ----- ----- ----- ----- 0.215 RESID 248 (Y): 1.158 ----- ----- ----- ----- -0.243 RESID 249 (N): 1.447 ----- ----- ----- ----- 0.063 RESID 250 (Q): 4.389 ----- ----- ----- ----- 0.025 RESID 251 (G): -0.075 ----- ----- ----- ----- -0.372 RESID 252 (L): 0.954 ----- ----- ----- ----- 0.609 RESID 253 (S): -1.243 ----- ----- ----- ----- 0.359 RESID 254 (E): 2.735 ----- ----- ----- ----- -0.543 RESID 255 (R): -1.481 ----- ----- ----- ----- 0.058 RESID 256 (R): 1.371 ----- ----- ----- ----- 0.405 RESID 257 (A): -0.149 ----- ----- ----- ----- -0.215 RESID 258 (Q): -2.022 ----- ----- ----- ----- -0.142 RESID 259 (S): 0.568 ----- ----- ----- ----- -0.284 RESID 260 (V): -0.675 ----- ----- ----- ----- -0.662 RESID 261 (V): -0.361 ----- ----- ----- ----- 0.063 RESID 262 (D): -0.795 ----- ----- ----- ----- 0.663 RESID 263 (Y): 1.611 ----- ----- ----- ----- 0.408 RESID 264 (L): 1.407 ----- ----- ----- ----- 0.456 RESID 265 (I): 3.309 ----- ----- ----- ----- 1.384 RESID 266 (S): 2.109 ----- ----- ----- ----- 0.091 RESID 267 (K): -0.617 ----- ----- ----- ----- -0.378 RESID 268 (G): -4.562 ----- ----- ----- ----- -0.805 RESID 269 (I): 3.715 ----- ----- ----- ----- 0.453 RESID 271 (A): -0.249 ----- ----- ----- ----- 0.198 RESID 272 (D): -4.426 ----- ----- ----- ----- 0.320 RESID 273 (K): -1.031 ----- ----- ----- ----- 0.173 RESID 274 (I): 4.148 ----- ----- ----- ----- 0.063 RESID 275 (S): 4.186 ----- ----- ----- ----- -0.380 RESID 276 (A): -5.275 ----- ----- ----- ----- 0.036 RESID 277 (R): -1.083 ----- ----- ----- ----- 0.382 RESID 278 (G): 3.154 ----- ----- ----- ----- 0.816 RESID 279 (M): -0.522 ----- ----- ----- ----- 0.254 RESID 280 (G): 0.942 ----- ----- ----- ----- 0.798 RESID 281 (E): 0.535 ----- ----- ----- ----- 0.624 RESID 282 (S): 1.207 ----- ----- ----- ----- -0.310 RESID 283 (N): -3.547 ----- ----- ----- ----- 1.168 RESID 285 (V): 5.331 ----- ----- ----- ----- 0.648 RESID 286 (T): -0.821 ----- ----- ----- ----- 2.520 RESID 287 (G): -0.409 ----- ----- ----- ----- -0.817 RESID 288 (N): 6.672 ----- ----- ----- ----- 0.478 RESID 289 (T): -2.288 ----- ----- ----- ----- 0.741 RESID 290 (C): -1.770 ----- ----- ----- ----- 0.007 RESID 291 (D): -2.176 ----- ----- ----- ----- 0.776 RESID 292 (N): 2.992 ----- ----- ----- ----- 0.003 RESID 293 (V): 2.634 ----- ----- ----- ----- -0.029 RESID 294 (K): 0.520 ----- ----- ----- ----- -0.133 RESID 295 (Q): 1.661 ----- ----- ----- ----- 0.078 RESID 296 (R): 0.106 ----- ----- ----- ----- -0.311 RESID 297 (A): -1.643 ----- ----- ----- ----- 0.162 RESID 298 (A): -1.719 ----- ----- ----- ----- -1.081 RESID 299 (L): 4.273 ----- ----- ----- ----- 0.429 RESID 300 (I): 1.529 ----- ----- ----- ----- -0.138 RESID 301 (D): 0.521 ----- ----- ----- ----- -0.130 RESID 302 (C): 3.576 ----- ----- ----- ----- 0.618 RESID 303 (L): -4.727 ----- ----- ----- ----- -0.559 RESID 304 (A): -0.384 ----- ----- ----- ----- -0.260 RESID 306 (D): -3.559 ----- ----- ----- ----- 0.231 RESID 307 (R): -3.617 ----- ----- ----- ----- -0.314 RESID 308 (R): 3.994 ----- ----- ----- ----- -1.144 RESID 309 (V): 3.560 ----- ----- ----- ----- 0.096 RESID 310 (E): 2.177 ----- ----- ----- ----- 0.967 RESID 311 (I): -4.267 ----- ----- ----- ----- 0.830 RESID 312 (E): -1.116 ----- ----- ----- ----- 0.456 RESID 313 (V): 0.453 ----- ----- ----- ----- 1.033 RESID 314 (K): 1.013 ----- ----- ----- ----- 0.072 RESID 315 (G): -5.830 ----- ----- ----- ----- -0.032 RESID 316 (I): 1.455 ----- ----- ----- ----- 0.637 RESID 317 (K): 4.728 ----- ----- ----- ----- -0.246 RESID 318 (D): 4.125 ----- ----- ----- ----- 0.220 RESID 319 (V): 0.825 ----- ----- ----- ----- -0.037 RESID 320 (V): -3.729 ----- ----- ----- ----- -0.089 RESID 321 (T): 0.204 ----- ----- ----- ----- 0.235 RESID 322 (Q): 2.600 ----- ----- ----- ----- 0.071 RESID 324 (Q): 1.831 ----- ----- ----- ----- 0.129 DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 126 Average Difference: -0.122 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.590 ppm Count: 126 Average Difference: -0.176 +/- 0.565 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 118.218 3.113 RESID 189 (V): H 8.262 8.262 7.468 0.794 RESID 190 (Q): N 124.616 124.616 125.263 -0.647 RESID 190 (Q): H 8.794 8.794 8.494 0.300 RESID 191 (T): N 116.998 116.998 120.837 -3.839 RESID 191 (T): H 8.325 8.325 8.453 -0.128 RESID 192 (K): N 124.172 124.172 128.085 -3.913 RESID 192 (K): H 9.005 9.005 8.593 0.412 RESID 193 (H): N 120.545 120.545 124.322 -3.777 RESID 193 (H): H 8.314 8.314 8.571 -0.257 RESID 194 (F): N 122.258 122.258 122.735 -0.477 RESID 194 (F): H 9.093 9.093 9.187 -0.094 RESID 195 (T): N 118.977 118.977 120.882 -1.905 RESID 195 (T): H 8.943 8.943 8.674 0.269 RESID 196 (L): N 127.633 127.633 130.919 -3.286 RESID 196 (L): H 9.382 9.382 9.047 0.335 RESID 197 (K): N 122.163 122.163 125.762 -3.599 RESID 197 (K): H 8.893 8.893 8.686 0.207 RESID 198 (S): N 123.132 123.132 123.212 -0.080 RESID 198 (S): H 8.641 8.641 8.644 -0.003 RESID 199 (D): N 118.369 118.369 120.627 -2.258 RESID 199 (D): H 9.135 9.135 8.373 0.762 RESID 200 (V): N 116.774 116.774 117.308 -0.534 RESID 200 (V): H 6.855 6.855 7.256 -0.401 RESID 201 (L): N 115.293 115.293 117.883 -2.590 RESID 201 (L): H 6.924 6.924 7.101 -0.177 RESID 202 (F): N 111.272 111.272 112.719 -1.447 RESID 202 (F): H 7.778 7.778 6.999 0.779 RESID 203 (N): N 119.638 119.638 122.196 -2.558 RESID 203 (N): H 8.508 8.508 8.884 -0.376 RESID 204 (F): N 120.488 120.488 118.039 2.449 RESID 204 (F): H 7.482 7.482 8.391 -0.909 RESID 205 (N): N 114.473 114.473 118.818 -4.345 RESID 205 (N): H 8.622 8.622 7.889 0.733 RESID 208 (T): N 109.984 109.984 114.894 -4.910 RESID 208 (T): H 7.197 7.197 7.735 -0.538 RESID 209 (L): N 124.628 124.628 127.417 -2.789 RESID 209 (L): H 8.874 8.874 8.538 0.336 RESID 210 (K): N 123.663 123.663 125.292 -1.629 RESID 210 (K): H 8.481 8.481 8.214 0.267 RESID 212 (E): N 118.009 118.009 116.910 1.099 RESID 212 (E): H 10.086 10.086 8.867 1.219 RESID 213 (G): N 110.379 110.379 107.856 2.523 RESID 213 (G): H 7.619 7.619 8.176 -0.557 RESID 214 (Q): N 121.362 121.362 121.971 -0.609 RESID 214 (Q): H 7.815 7.815 8.010 -0.195 RESID 215 (A): N 118.897 118.897 122.495 -3.598 RESID 215 (A): H 7.831 7.831 8.138 -0.307 RESID 216 (A): N 120.925 120.925 120.298 0.627 RESID 216 (A): H 7.528 7.528 7.639 -0.111 RESID 217 (L): N 119.535 119.535 118.984 0.551 RESID 217 (L): H 7.930 7.930 8.068 -0.138 RESID 218 (D): N 123.523 123.523 120.204 3.319 RESID 218 (D): H 9.000 9.000 8.461 0.539 RESID 219 (Q): N 119.786 119.786 118.918 0.868 RESID 219 (Q): H 7.715 7.715 7.869 -0.154 RESID 220 (L): N 121.571 121.571 120.772 0.799 RESID 220 (L): H 7.750 7.750 7.801 -0.051 RESID 221 (Y): N 119.360 119.360 120.213 -0.853 RESID 221 (Y): H 8.841 8.841 7.901 0.940 RESID 222 (S): N 113.313 113.313 112.022 1.291 RESID 222 (S): H 7.811 7.811 8.149 -0.338 RESID 223 (Q): N 118.639 118.639 119.907 -1.268 RESID 223 (Q): H 7.670 7.670 7.672 -0.002 RESID 224 (L): N 117.925 117.925 117.128 0.797 RESID 224 (L): H 7.578 7.578 7.749 -0.171 RESID 225 (S): N 112.354 112.354 117.812 -5.458 RESID 225 (S): H 7.193 7.193 8.401 -1.208 RESID 226 (N): N 119.790 119.790 119.894 -0.104 RESID 226 (N): H 8.240 8.240 8.163 0.077 RESID 227 (L): N 121.369 121.369 117.273 4.096 RESID 227 (L): H 7.523 7.523 7.061 0.462 RESID 228 (D): N 127.654 127.654 122.136 5.518 RESID 228 (D): H 8.908 8.908 8.262 0.646 RESID 230 (K): N 118.263 118.263 117.570 0.693 RESID 230 (K): H 8.212 8.212 8.250 -0.038 RESID 231 (D): N 117.200 117.200 115.100 2.100 RESID 231 (D): H 8.521 8.521 7.648 0.873 RESID 232 (G): N 109.151 109.151 109.442 -0.291 RESID 232 (G): H 8.007 8.007 7.711 0.296 RESID 233 (S): N 116.106 116.106 114.955 1.151 RESID 233 (S): H 8.668 8.668 7.401 1.267 RESID 234 (V): N 121.897 121.897 128.469 -6.572 RESID 234 (V): H 9.039 9.039 8.338 0.701 RESID 235 (V): N 129.796 129.796 128.244 1.552 RESID 235 (V): H 9.227 9.227 8.749 0.478 RESID 236 (V): N 127.617 127.617 127.993 -0.376 RESID 236 (V): H 8.820 8.820 9.361 -0.541 RESID 237 (L): N 127.719 127.719 127.719 0.000 RESID 237 (L): H 9.732 9.732 8.538 1.194 RESID 238 (G): N 108.192 108.192 109.207 -1.015 RESID 238 (G): H 8.608 8.608 8.387 0.221 RESID 239 (Y): N 122.266 122.266 123.692 -1.426 RESID 239 (Y): H 8.546 8.546 8.424 0.122 RESID 240 (T): N 112.806 112.806 119.546 -6.740 RESID 240 (T): H 8.735 8.735 8.733 0.002 RESID 241 (D): N 114.484 114.484 120.720 -6.236 RESID 241 (D): H 7.098 7.098 8.332 -1.234 RESID 244 (G): N 114.651 114.651 111.287 3.364 RESID 244 (G): H 8.556 8.556 8.521 0.035 RESID 245 (S): N 115.483 115.483 119.592 -4.109 RESID 245 (S): H 8.386 8.386 7.708 0.678 RESID 246 (D): N 125.775 125.775 129.921 -4.146 RESID 246 (D): H 8.843 8.843 8.220 0.623 RESID 247 (A): N 122.858 122.858 121.783 1.075 RESID 247 (A): H 8.493 8.493 8.135 0.358 RESID 248 (Y): N 120.739 120.739 120.434 0.305 RESID 248 (Y): H 7.837 7.837 8.139 -0.302 RESID 249 (N): N 119.607 119.607 116.859 2.748 RESID 249 (N): H 8.653 8.653 8.076 0.577 RESID 250 (Q): N 122.604 122.604 122.223 0.381 RESID 250 (Q): H 8.697 8.697 8.244 0.453 RESID 251 (G): N 108.054 108.054 107.270 0.784 RESID 251 (G): H 7.806 7.806 8.467 -0.661 RESID 252 (L): N 122.869 122.869 121.754 1.115 RESID 252 (L): H 8.289 8.289 7.694 0.595 RESID 253 (S): N 114.363 114.363 115.448 -1.085 RESID 253 (S): H 8.476 8.476 8.325 0.151 RESID 254 (E): N 125.148 125.148 121.444 3.704 RESID 254 (E): H 7.619 7.619 8.003 -0.384 RESID 255 (R): N 118.707 118.707 119.001 -0.294 RESID 255 (R): H 8.113 8.113 8.006 0.107 RESID 256 (R): N 119.645 119.645 119.262 0.383 RESID 256 (R): H 8.521 8.521 8.206 0.315 RESID 257 (A): N 121.005 121.005 121.212 -0.207 RESID 257 (A): H 7.900 7.900 8.202 -0.302 RESID 258 (Q): N 117.150 117.150 117.789 -0.639 RESID 258 (Q): H 8.503 8.503 8.228 0.275 RESID 259 (S): N 116.383 116.383 116.249 0.134 RESID 259 (S): H 8.365 8.365 8.382 -0.017 RESID 260 (V): N 121.286 121.286 122.107 -0.821 RESID 260 (V): H 7.644 7.644 8.349 -0.705 RESID 261 (V): N 120.921 120.921 120.835 0.086 RESID 261 (V): H 8.116 8.116 8.020 0.096 RESID 262 (D): N 119.045 119.045 120.321 -1.276 RESID 262 (D): H 9.281 9.281 8.921 0.360 RESID 263 (Y): N 121.715 121.715 120.108 1.607 RESID 263 (Y): H 7.997 7.997 7.602 0.395 RESID 264 (L): N 120.621 120.621 119.711 0.910 RESID 264 (L): H 8.541 8.541 7.891 0.650 RESID 265 (I): N 122.604 122.604 120.755 1.849 RESID 265 (I): H 9.108 9.108 8.716 0.392 RESID 266 (S): N 118.909 118.909 115.488 3.421 RESID 266 (S): H 7.845 7.845 7.833 0.012 RESID 267 (K): N 119.433 119.433 119.403 0.030 RESID 267 (K): H 7.156 7.156 7.032 0.124 RESID 268 (G): N 102.890 102.890 106.982 -4.092 RESID 268 (G): H 7.367 7.367 7.946 -0.579 RESID 269 (I): N 125.099 125.099 121.349 3.750 RESID 269 (I): H 8.056 8.056 7.740 0.316 RESID 271 (A): N 125.137 125.137 125.349 -0.212 RESID 271 (A): H 8.715 8.715 8.544 0.171 RESID 272 (D): N 110.817 110.817 115.393 -4.576 RESID 272 (D): H 8.482 8.482 8.274 0.208 RESID 273 (K): N 117.412 117.412 118.721 -1.309 RESID 273 (K): H 7.887 7.887 7.724 0.163 RESID 274 (I): N 116.649 116.649 112.742 3.907 RESID 274 (I): H 7.339 7.339 7.305 0.034 RESID 275 (S): N 118.157 118.157 114.564 3.593 RESID 275 (S): H 7.936 7.936 8.052 -0.116 RESID 276 (A): N 123.086 123.086 129.497 -6.411 RESID 276 (A): H 8.679 8.679 8.716 -0.037 RESID 277 (R): N 119.691 119.691 125.395 -5.704 RESID 277 (R): H 9.013 9.013 8.906 0.107 RESID 278 (G): N 112.485 112.485 111.654 0.831 RESID 278 (G): H 9.350 9.350 8.684 0.666 RESID 279 (M): N 123.602 123.602 124.903 -1.301 RESID 279 (M): H 8.917 8.917 7.862 1.055 RESID 280 (G): N 110.641 110.641 107.159 3.482 RESID 280 (G): H 8.711 8.711 7.904 0.807 RESID 281 (E): N 122.478 122.478 120.908 1.570 RESID 281 (E): H 8.661 8.661 8.226 0.435 RESID 282 (S): N 117.410 117.410 116.322 1.088 RESID 282 (S): H 7.902 7.902 7.977 -0.075 RESID 283 (N): N 114.298 114.298 118.334 -4.036 RESID 283 (N): H 8.998 8.998 8.132 0.866 RESID 285 (V): N 124.829 124.829 120.383 4.446 RESID 285 (V): H 8.518 8.518 8.128 0.390 RESID 286 (T): N 113.159 113.159 115.369 -2.210 RESID 286 (T): H 10.189 10.189 7.726 2.463 RESID 287 (G): N 110.132 110.132 107.402 2.730 RESID 287 (G): H 7.312 7.312 8.986 -1.674 RESID 288 (N): N 126.937 126.937 117.900 9.037 RESID 288 (N): H 9.098 9.098 7.682 1.416 RESID 289 (T): N 115.267 115.267 119.331 -4.064 RESID 289 (T): H 8.611 8.611 8.519 0.092 RESID 290 (C): N 117.405 117.405 119.238 -1.833 RESID 290 (C): H 8.551 8.551 8.194 0.357 RESID 291 (D): N 122.053 122.053 122.354 -0.301 RESID 291 (D): H 8.687 8.687 8.021 0.666 RESID 292 (N): N 121.647 121.647 117.108 4.539 RESID 292 (N): H 8.755 8.755 8.413 0.342 RESID 293 (V): N 122.778 122.778 120.346 2.432 RESID 293 (V): H 7.398 7.398 7.475 -0.077 RESID 294 (K): N 125.245 125.245 125.376 -0.131 RESID 294 (K): H 8.385 8.385 8.501 -0.116 RESID 295 (Q): N 120.298 120.298 119.278 1.020 RESID 295 (Q): H 7.778 7.778 7.742 0.036 RESID 296 (R): N 126.561 126.561 120.686 5.875 RESID 296 (R): H 8.793 8.793 8.690 0.103 RESID 297 (A): N 119.550 119.550 122.291 -2.741 RESID 297 (A): H 8.687 8.687 8.503 0.184 RESID 298 (A): N 119.106 119.106 120.915 -1.809 RESID 298 (A): H 7.075 7.075 8.500 -1.425 RESID 299 (L): N 124.787 124.787 119.796 4.991 RESID 299 (L): H 8.705 8.705 7.475 1.230 RESID 300 (I): N 119.258 119.258 117.594 1.664 RESID 300 (I): H 8.318 8.318 7.689 0.629 RESID 301 (D): N 119.186 119.186 117.964 1.222 RESID 301 (D): H 7.489 7.489 7.626 -0.137 RESID 302 (C): N 122.732 122.732 119.064 3.668 RESID 302 (C): H 8.463 8.463 7.920 0.543 RESID 303 (L): N 114.848 114.848 118.793 -3.945 RESID 303 (L): H 8.087 8.087 8.180 -0.093 RESID 304 (A): N 122.942 122.942 123.860 -0.918 RESID 304 (A): H 7.335 7.335 7.509 -0.174 RESID 306 (D): N 112.399 112.399 115.971 -3.572 RESID 306 (D): H 8.061 8.061 7.986 0.075 RESID 307 (R): N 117.200 117.200 118.410 -1.210 RESID 307 (R): H 7.577 7.577 7.641 -0.064 RESID 308 (R): N 124.332 124.332 121.324 3.008 RESID 308 (R): H 7.753 7.753 8.498 -0.745 RESID 309 (V): N 118.897 118.897 122.199 -3.302 RESID 309 (V): H 9.020 9.020 8.734 0.286 RESID 310 (E): N 125.678 125.678 128.393 -2.715 RESID 310 (E): H 9.652 9.652 8.684 0.968 RESID 311 (I): N 122.760 122.760 126.919 -4.159 RESID 311 (I): H 9.405 9.405 8.766 0.639 RESID 312 (E): N 127.936 127.936 129.515 -1.579 RESID 312 (E): H 9.367 9.367 9.307 0.060 RESID 313 (V): N 126.568 126.568 126.609 -0.041 RESID 313 (V): H 9.181 9.181 8.075 1.106 RESID 314 (K): N 128.273 128.273 124.909 3.364 RESID 314 (K): H 9.095 9.095 8.515 0.580 RESID 315 (G): N 108.188 108.188 109.669 -1.481 RESID 315 (G): H 8.446 8.446 8.537 -0.091 RESID 316 (I): N 119.528 119.528 117.766 1.762 RESID 316 (I): H 7.953 7.953 7.179 0.774 RESID 317 (K): N 127.180 127.180 122.726 4.454 RESID 317 (K): H 8.210 8.210 8.469 -0.259 RESID 318 (D): N 122.691 122.691 118.716 3.975 RESID 318 (D): H 8.422 8.422 8.287 0.135 RESID 319 (V): N 120.583 120.583 122.185 -1.602 RESID 319 (V): H 8.223 8.223 8.243 -0.020 RESID 320 (V): N 124.833 124.833 128.037 -3.204 RESID 320 (V): H 8.361 8.361 8.194 0.167 RESID 321 (T): N 119.444 119.444 118.368 1.076 RESID 321 (T): H 8.351 8.351 7.889 0.462 RESID 322 (Q): N 124.373 124.373 120.975 3.398 RESID 322 (Q): H 8.458 8.458 8.246 0.212 RESID 324 (Q): N 121.431 121.431 120.086 1.345 RESID 324 (Q): H 8.539 8.539 8.400 0.139 N HA C CA CB H RESID 190 (Q): -0.647 ----- ----- ----- ----- 0.300 RESID 191 (T): -3.839 ----- ----- ----- ----- -0.128 RESID 192 (K): -3.913 ----- ----- ----- ----- 0.412 RESID 193 (H): -3.777 ----- ----- ----- ----- -0.257 RESID 194 (F): -0.477 ----- ----- ----- ----- -0.094 RESID 195 (T): -1.905 ----- ----- ----- ----- 0.269 RESID 196 (L): -3.286 ----- ----- ----- ----- 0.335 RESID 197 (K): -3.599 ----- ----- ----- ----- 0.207 RESID 198 (S): -0.080 ----- ----- ----- ----- -0.003 RESID 199 (D): -2.258 ----- ----- ----- ----- 0.762 RESID 200 (V): -0.534 ----- ----- ----- ----- -0.401 RESID 201 (L): -2.590 ----- ----- ----- ----- -0.177 RESID 202 (F): -1.447 ----- ----- ----- ----- 0.779 RESID 203 (N): -2.558 ----- ----- ----- ----- -0.376 RESID 204 (F): 2.449 ----- ----- ----- ----- -0.909 RESID 205 (N): -4.345 ----- ----- ----- ----- 0.733 RESID 208 (T): -4.910 ----- ----- ----- ----- -0.538 RESID 209 (L): -2.789 ----- ----- ----- ----- 0.336 RESID 210 (K): -1.629 ----- ----- ----- ----- 0.267 RESID 212 (E): 1.099 ----- ----- ----- ----- 1.219 RESID 213 (G): 2.523 ----- ----- ----- ----- -0.557 RESID 214 (Q): -0.609 ----- ----- ----- ----- -0.195 RESID 215 (A): -3.598 ----- ----- ----- ----- -0.307 RESID 216 (A): 0.627 ----- ----- ----- ----- -0.111 RESID 217 (L): 0.551 ----- ----- ----- ----- -0.138 RESID 218 (D): 3.319 ----- ----- ----- ----- 0.539 RESID 219 (Q): 0.868 ----- ----- ----- ----- -0.154 RESID 220 (L): 0.799 ----- ----- ----- ----- -0.051 RESID 221 (Y): -0.853 ----- ----- ----- ----- 0.940 RESID 222 (S): 1.291 ----- ----- ----- ----- -0.338 RESID 223 (Q): -1.268 ----- ----- ----- ----- -0.002 RESID 224 (L): 0.797 ----- ----- ----- ----- -0.171 RESID 225 (S): -5.458 ----- ----- ----- ----- -1.208 RESID 226 (N): -0.104 ----- ----- ----- ----- 0.077 RESID 227 (L): 4.096 ----- ----- ----- ----- 0.462 RESID 228 (D): 5.518 ----- ----- ----- ----- 0.646 RESID 230 (K): 0.693 ----- ----- ----- ----- -0.038 RESID 231 (D): 2.100 ----- ----- ----- ----- 0.873 RESID 232 (G): -0.291 ----- ----- ----- ----- 0.296 RESID 233 (S): 1.151 ----- ----- ----- ----- 1.267 RESID 234 (V): -6.572 ----- ----- ----- ----- 0.701 RESID 235 (V): 1.552 ----- ----- ----- ----- 0.478 RESID 236 (V): -0.376 ----- ----- ----- ----- -0.541 RESID 237 (L): 0.000 ----- ----- ----- ----- 1.194 RESID 238 (G): -1.015 ----- ----- ----- ----- 0.221 RESID 239 (Y): -1.426 ----- ----- ----- ----- 0.122 RESID 240 (T): -6.740 ----- ----- ----- ----- 0.002 RESID 241 (D): -6.236 ----- ----- ----- ----- -1.234 RESID 244 (G): 3.364 ----- ----- ----- ----- 0.035 RESID 245 (S): -4.109 ----- ----- ----- ----- 0.678 RESID 246 (D): -4.146 ----- ----- ----- ----- 0.623 RESID 247 (A): 1.075 ----- ----- ----- ----- 0.358 RESID 248 (Y): 0.305 ----- ----- ----- ----- -0.302 RESID 249 (N): 2.748 ----- ----- ----- ----- 0.577 RESID 250 (Q): 0.381 ----- ----- ----- ----- 0.453 RESID 251 (G): 0.784 ----- ----- ----- ----- -0.661 RESID 252 (L): 1.115 ----- ----- ----- ----- 0.595 RESID 253 (S): -1.085 ----- ----- ----- ----- 0.151 RESID 254 (E): 3.704 ----- ----- ----- ----- -0.384 RESID 255 (R): -0.294 ----- ----- ----- ----- 0.107 RESID 256 (R): 0.383 ----- ----- ----- ----- 0.315 RESID 257 (A): -0.207 ----- ----- ----- ----- -0.302 RESID 258 (Q): -0.639 ----- ----- ----- ----- 0.275 RESID 259 (S): 0.134 ----- ----- ----- ----- -0.017 RESID 260 (V): -0.821 ----- ----- ----- ----- -0.705 RESID 261 (V): 0.086 ----- ----- ----- ----- 0.096 RESID 262 (D): -1.276 ----- ----- ----- ----- 0.360 RESID 263 (Y): 1.607 ----- ----- ----- ----- 0.395 RESID 264 (L): 0.910 ----- ----- ----- ----- 0.650 RESID 265 (I): 1.849 ----- ----- ----- ----- 0.392 RESID 266 (S): 3.421 ----- ----- ----- ----- 0.012 RESID 267 (K): 0.030 ----- ----- ----- ----- 0.124 RESID 268 (G): -4.092 ----- ----- ----- ----- -0.579 RESID 269 (I): 3.750 ----- ----- ----- ----- 0.316 RESID 271 (A): -0.212 ----- ----- ----- ----- 0.171 RESID 272 (D): -4.576 ----- ----- ----- ----- 0.208 RESID 273 (K): -1.309 ----- ----- ----- ----- 0.163 RESID 274 (I): 3.907 ----- ----- ----- ----- 0.034 RESID 275 (S): 3.593 ----- ----- ----- ----- -0.116 RESID 276 (A): -6.411 ----- ----- ----- ----- -0.037 RESID 277 (R): -5.704 ----- ----- ----- ----- 0.107 RESID 278 (G): 0.831 ----- ----- ----- ----- 0.666 RESID 279 (M): -1.301 ----- ----- ----- ----- 1.055 RESID 280 (G): 3.482 ----- ----- ----- ----- 0.807 RESID 281 (E): 1.570 ----- ----- ----- ----- 0.435 RESID 282 (S): 1.088 ----- ----- ----- ----- -0.075 RESID 283 (N): -4.036 ----- ----- ----- ----- 0.866 RESID 285 (V): 4.446 ----- ----- ----- ----- 0.390 RESID 286 (T): -2.210 ----- ----- ----- ----- 2.463 RESID 287 (G): 2.730 ----- ----- ----- ----- -1.674 RESID 288 (N): 9.037 ----- ----- ----- ----- 1.416 RESID 289 (T): -4.064 ----- ----- ----- ----- 0.092 RESID 290 (C): -1.833 ----- ----- ----- ----- 0.357 RESID 291 (D): -0.301 ----- ----- ----- ----- 0.666 RESID 292 (N): 4.539 ----- ----- ----- ----- 0.342 RESID 293 (V): 2.432 ----- ----- ----- ----- -0.077 RESID 294 (K): -0.131 ----- ----- ----- ----- -0.116 RESID 295 (Q): 1.020 ----- ----- ----- ----- 0.036 RESID 296 (R): 5.875 ----- ----- ----- ----- 0.103 RESID 297 (A): -2.741 ----- ----- ----- ----- 0.184 RESID 298 (A): -1.809 ----- ----- ----- ----- -1.425 RESID 299 (L): 4.991 ----- ----- ----- ----- 1.230 RESID 300 (I): 1.664 ----- ----- ----- ----- 0.629 RESID 301 (D): 1.222 ----- ----- ----- ----- -0.137 RESID 302 (C): 3.668 ----- ----- ----- ----- 0.543 RESID 303 (L): -3.945 ----- ----- ----- ----- -0.093 RESID 304 (A): -0.918 ----- ----- ----- ----- -0.174 RESID 306 (D): -3.572 ----- ----- ----- ----- 0.075 RESID 307 (R): -1.210 ----- ----- ----- ----- -0.064 RESID 308 (R): 3.008 ----- ----- ----- ----- -0.745 RESID 309 (V): -3.302 ----- ----- ----- ----- 0.286 RESID 310 (E): -2.715 ----- ----- ----- ----- 0.968 RESID 311 (I): -4.159 ----- ----- ----- ----- 0.639 RESID 312 (E): -1.579 ----- ----- ----- ----- 0.060 RESID 313 (V): -0.041 ----- ----- ----- ----- 1.106 RESID 314 (K): 3.364 ----- ----- ----- ----- 0.580 RESID 315 (G): -1.481 ----- ----- ----- ----- -0.091 RESID 316 (I): 1.762 ----- ----- ----- ----- 0.774 RESID 317 (K): 4.454 ----- ----- ----- ----- -0.259 RESID 318 (D): 3.975 ----- ----- ----- ----- 0.135 RESID 319 (V): -1.602 ----- ----- ----- ----- -0.020 RESID 320 (V): -3.204 ----- ----- ----- ----- 0.167 RESID 321 (T): 1.076 ----- ----- ----- ----- 0.462 RESID 322 (Q): 3.398 ----- ----- ----- ----- 0.212 RESID 324 (Q): 1.345 ----- ----- ----- ----- 0.139 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 126 Average Difference: 0.186 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.598 ppm Count: 126 Average Difference: -0.185 +/- 0.571 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 120.028 1.303 RESID 189 (V): H 8.262 8.262 7.552 0.710 RESID 190 (Q): N 124.616 124.616 126.053 -1.437 RESID 190 (Q): H 8.794 8.794 8.583 0.211 RESID 191 (T): N 116.998 116.998 119.740 -2.742 RESID 191 (T): H 8.325 8.325 8.456 -0.131 RESID 192 (K): N 124.172 124.172 119.288 4.884 RESID 192 (K): H 9.005 9.005 8.110 0.895 RESID 193 (H): N 120.545 120.545 119.835 0.710 RESID 193 (H): H 8.314 8.314 8.167 0.147 RESID 194 (F): N 122.258 122.258 124.351 -2.093 RESID 194 (F): H 9.093 9.093 8.906 0.187 RESID 195 (T): N 118.977 118.977 121.282 -2.305 RESID 195 (T): H 8.943 8.943 8.689 0.254 RESID 196 (L): N 127.633 127.633 131.025 -3.392 RESID 196 (L): H 9.382 9.382 8.655 0.727 RESID 197 (K): N 122.163 122.163 126.619 -4.456 RESID 197 (K): H 8.893 8.893 8.860 0.033 RESID 198 (S): N 123.132 123.132 123.322 -0.190 RESID 198 (S): H 8.641 8.641 8.490 0.151 RESID 199 (D): N 118.369 118.369 120.888 -2.519 RESID 199 (D): H 9.135 9.135 8.108 1.027 RESID 200 (V): N 116.774 116.774 117.322 -0.548 RESID 200 (V): H 6.855 6.855 7.179 -0.324 RESID 201 (L): N 115.293 115.293 118.325 -3.032 RESID 201 (L): H 6.924 6.924 7.107 -0.183 RESID 202 (F): N 111.272 111.272 113.288 -2.016 RESID 202 (F): H 7.778 7.778 6.874 0.904 RESID 203 (N): N 119.638 119.638 120.357 -0.719 RESID 203 (N): H 8.508 8.508 8.596 -0.088 RESID 204 (F): N 120.488 120.488 117.696 2.792 RESID 204 (F): H 7.482 7.482 7.547 -0.065 RESID 205 (N): N 114.473 114.473 119.941 -5.468 RESID 205 (N): H 8.622 8.622 7.149 1.473 RESID 208 (T): N 109.984 109.984 113.676 -3.692 RESID 208 (T): H 7.197 7.197 7.950 -0.753 RESID 209 (L): N 124.628 124.628 125.265 -0.637 RESID 209 (L): H 8.874 8.874 8.897 -0.023 RESID 210 (K): N 123.663 123.663 122.818 0.845 RESID 210 (K): H 8.481 8.481 7.875 0.606 RESID 212 (E): N 118.009 118.009 116.298 1.711 RESID 212 (E): H 10.086 10.086 8.877 1.209 RESID 213 (G): N 110.379 110.379 108.221 2.158 RESID 213 (G): H 7.619 7.619 8.335 -0.716 RESID 214 (Q): N 121.362 121.362 121.731 -0.369 RESID 214 (Q): H 7.815 7.815 7.950 -0.135 RESID 215 (A): N 118.897 118.897 122.127 -3.230 RESID 215 (A): H 7.831 7.831 8.066 -0.235 RESID 216 (A): N 120.925 120.925 120.601 0.324 RESID 216 (A): H 7.528 7.528 7.692 -0.164 RESID 217 (L): N 119.535 119.535 118.567 0.968 RESID 217 (L): H 7.930 7.930 8.073 -0.143 RESID 218 (D): N 123.523 123.523 120.340 3.183 RESID 218 (D): H 9.000 9.000 8.175 0.825 RESID 219 (Q): N 119.786 119.786 119.178 0.608 RESID 219 (Q): H 7.715 7.715 7.744 -0.029 RESID 220 (L): N 121.571 121.571 120.652 0.919 RESID 220 (L): H 7.750 7.750 7.833 -0.083 RESID 221 (Y): N 119.360 119.360 120.483 -1.123 RESID 221 (Y): H 8.841 8.841 8.022 0.819 RESID 222 (S): N 113.313 113.313 113.402 -0.089 RESID 222 (S): H 7.811 7.811 8.096 -0.285 RESID 223 (Q): N 118.639 118.639 119.627 -0.988 RESID 223 (Q): H 7.670 7.670 7.550 0.120 RESID 224 (L): N 117.925 117.925 116.566 1.359 RESID 224 (L): H 7.578 7.578 7.798 -0.220 RESID 225 (S): N 112.354 112.354 116.752 -4.398 RESID 225 (S): H 7.193 7.193 8.440 -1.247 RESID 226 (N): N 119.790 119.790 118.266 1.524 RESID 226 (N): H 8.240 8.240 8.346 -0.106 RESID 227 (L): N 121.369 121.369 116.798 4.571 RESID 227 (L): H 7.523 7.523 7.119 0.404 RESID 228 (D): N 127.654 127.654 119.691 7.963 RESID 228 (D): H 8.908 8.908 8.309 0.599 RESID 230 (K): N 118.263 118.263 118.244 0.019 RESID 230 (K): H 8.212 8.212 7.941 0.271 RESID 231 (D): N 117.200 117.200 115.160 2.040 RESID 231 (D): H 8.521 8.521 7.670 0.851 RESID 232 (G): N 109.151 109.151 109.818 -0.667 RESID 232 (G): H 8.007 8.007 7.678 0.329 RESID 233 (S): N 116.106 116.106 115.217 0.889 RESID 233 (S): H 8.668 8.668 7.397 1.271 RESID 234 (V): N 121.897 121.897 128.498 -6.601 RESID 234 (V): H 9.039 9.039 8.411 0.628 RESID 235 (V): N 129.796 129.796 128.331 1.465 RESID 235 (V): H 9.227 9.227 8.706 0.521 RESID 236 (V): N 127.617 127.617 128.514 -0.897 RESID 236 (V): H 8.820 8.820 9.345 -0.525 RESID 237 (L): N 127.719 127.719 127.663 0.056 RESID 237 (L): H 9.732 9.732 8.793 0.939 RESID 238 (G): N 108.192 108.192 110.221 -2.029 RESID 238 (G): H 8.608 8.608 9.007 -0.399 RESID 239 (Y): N 122.266 122.266 122.835 -0.569 RESID 239 (Y): H 8.546 8.546 8.390 0.156 RESID 240 (T): N 112.806 112.806 117.709 -4.903 RESID 240 (T): H 8.735 8.735 8.637 0.098 RESID 241 (D): N 114.484 114.484 119.262 -4.778 RESID 241 (D): H 7.098 7.098 8.247 -1.149 RESID 244 (G): N 114.651 114.651 109.940 4.711 RESID 244 (G): H 8.556 8.556 8.334 0.222 RESID 245 (S): N 115.483 115.483 115.383 0.100 RESID 245 (S): H 8.386 8.386 7.720 0.666 RESID 246 (D): N 125.775 125.775 130.228 -4.453 RESID 246 (D): H 8.843 8.843 9.066 -0.223 RESID 247 (A): N 122.858 122.858 122.585 0.273 RESID 247 (A): H 8.493 8.493 7.988 0.505 RESID 248 (Y): N 120.739 120.739 120.269 0.470 RESID 248 (Y): H 7.837 7.837 8.093 -0.256 RESID 249 (N): N 119.607 119.607 117.557 2.050 RESID 249 (N): H 8.653 8.653 8.353 0.300 RESID 250 (Q): N 122.604 122.604 119.160 3.444 RESID 250 (Q): H 8.697 8.697 8.491 0.206 RESID 251 (G): N 108.054 108.054 108.519 -0.465 RESID 251 (G): H 7.806 7.806 8.214 -0.408 RESID 252 (L): N 122.869 122.869 121.429 1.440 RESID 252 (L): H 8.289 8.289 7.896 0.393 RESID 253 (S): N 114.363 114.363 115.496 -1.133 RESID 253 (S): H 8.476 8.476 8.132 0.344 RESID 254 (E): N 125.148 125.148 121.762 3.386 RESID 254 (E): H 7.619 7.619 8.471 -0.852 RESID 255 (R): N 118.707 118.707 119.328 -0.621 RESID 255 (R): H 8.113 8.113 8.164 -0.051 RESID 256 (R): N 119.645 119.645 118.968 0.677 RESID 256 (R): H 8.521 8.521 8.017 0.504 RESID 257 (A): N 121.005 121.005 121.022 -0.017 RESID 257 (A): H 7.900 7.900 8.482 -0.582 RESID 258 (Q): N 117.150 117.150 118.310 -1.160 RESID 258 (Q): H 8.503 8.503 8.292 0.211 RESID 259 (S): N 116.383 116.383 115.952 0.431 RESID 259 (S): H 8.365 8.365 8.506 -0.141 RESID 260 (V): N 121.286 121.286 121.838 -0.552 RESID 260 (V): H 7.644 7.644 8.332 -0.688 RESID 261 (V): N 120.921 120.921 120.988 -0.067 RESID 261 (V): H 8.116 8.116 8.008 0.108 RESID 262 (D): N 119.045 119.045 119.633 -0.588 RESID 262 (D): H 9.281 9.281 8.833 0.448 RESID 263 (Y): N 121.715 121.715 120.080 1.635 RESID 263 (Y): H 7.997 7.997 7.591 0.406 RESID 264 (L): N 120.621 120.621 118.202 2.419 RESID 264 (L): H 8.541 8.541 8.072 0.469 RESID 265 (I): N 122.604 122.604 117.500 5.104 RESID 265 (I): H 9.108 9.108 7.442 1.666 RESID 266 (S): N 118.909 118.909 115.808 3.101 RESID 266 (S): H 7.845 7.845 7.791 0.054 RESID 267 (K): N 119.433 119.433 117.187 2.246 RESID 267 (K): H 7.156 7.156 7.479 -0.323 RESID 268 (G): N 102.890 102.890 106.791 -3.901 RESID 268 (G): H 7.367 7.367 7.789 -0.422 RESID 269 (I): N 125.099 125.099 121.393 3.706 RESID 269 (I): H 8.056 8.056 7.771 0.285 RESID 271 (A): N 125.137 125.137 126.275 -1.138 RESID 271 (A): H 8.715 8.715 8.595 0.120 RESID 272 (D): N 110.817 110.817 115.402 -4.585 RESID 272 (D): H 8.482 8.482 8.341 0.141 RESID 273 (K): N 117.412 117.412 118.609 -1.197 RESID 273 (K): H 7.887 7.887 7.674 0.213 RESID 274 (I): N 116.649 116.649 112.742 3.907 RESID 274 (I): H 7.339 7.339 7.294 0.045 RESID 275 (S): N 118.157 118.157 113.499 4.658 RESID 275 (S): H 7.936 7.936 8.104 -0.168 RESID 276 (A): N 123.086 123.086 128.069 -4.983 RESID 276 (A): H 8.679 8.679 8.642 0.037 RESID 277 (R): N 119.691 119.691 124.887 -5.196 RESID 277 (R): H 9.013 9.013 9.081 -0.068 RESID 278 (G): N 112.485 112.485 110.885 1.600 RESID 278 (G): H 9.350 9.350 8.651 0.699 RESID 279 (M): N 123.602 123.602 124.976 -1.374 RESID 279 (M): H 8.917 8.917 7.976 0.941 RESID 280 (G): N 110.641 110.641 107.293 3.348 RESID 280 (G): H 8.711 8.711 7.816 0.895 RESID 281 (E): N 122.478 122.478 121.129 1.349 RESID 281 (E): H 8.661 8.661 7.953 0.708 RESID 282 (S): N 117.410 117.410 113.217 4.193 RESID 282 (S): H 7.902 7.902 7.873 0.029 RESID 283 (N): N 114.298 114.298 117.989 -3.691 RESID 283 (N): H 8.998 8.998 7.804 1.194 RESID 285 (V): N 124.829 124.829 119.058 5.771 RESID 285 (V): H 8.518 8.518 8.213 0.305 RESID 286 (T): N 113.159 113.159 114.466 -1.307 RESID 286 (T): H 10.189 10.189 8.058 2.131 RESID 287 (G): N 110.132 110.132 108.622 1.510 RESID 287 (G): H 7.312 7.312 8.617 -1.305 RESID 288 (N): N 126.937 126.937 117.545 9.392 RESID 288 (N): H 9.098 9.098 7.658 1.440 RESID 289 (T): N 115.267 115.267 119.186 -3.919 RESID 289 (T): H 8.611 8.611 8.508 0.103 RESID 290 (C): N 117.405 117.405 119.262 -1.857 RESID 290 (C): H 8.551 8.551 7.932 0.619 RESID 291 (D): N 122.053 122.053 121.498 0.555 RESID 291 (D): H 8.687 8.687 8.179 0.508 RESID 292 (N): N 121.647 121.647 118.018 3.629 RESID 292 (N): H 8.755 8.755 8.262 0.493 RESID 293 (V): N 122.778 122.778 120.299 2.479 RESID 293 (V): H 7.398 7.398 7.387 0.011 RESID 294 (K): N 125.245 125.245 124.394 0.851 RESID 294 (K): H 8.385 8.385 8.462 -0.077 RESID 295 (Q): N 120.298 120.298 120.327 -0.029 RESID 295 (Q): H 7.778 7.778 7.874 -0.096 RESID 296 (R): N 126.561 126.561 126.488 0.073 RESID 296 (R): H 8.793 8.793 8.972 -0.179 RESID 297 (A): N 119.550 119.550 121.607 -2.057 RESID 297 (A): H 8.687 8.687 8.471 0.216 RESID 298 (A): N 119.106 119.106 120.861 -1.755 RESID 298 (A): H 7.075 7.075 8.252 -1.177 RESID 299 (L): N 124.787 124.787 119.232 5.555 RESID 299 (L): H 8.705 8.705 8.112 0.593 RESID 300 (I): N 119.258 119.258 117.748 1.510 RESID 300 (I): H 8.318 8.318 8.084 0.234 RESID 301 (D): N 119.186 119.186 120.079 -0.893 RESID 301 (D): H 7.489 7.489 8.103 -0.614 RESID 302 (C): N 122.732 122.732 118.613 4.119 RESID 302 (C): H 8.463 8.463 7.882 0.581 RESID 303 (L): N 114.848 114.848 120.040 -5.192 RESID 303 (L): H 8.087 8.087 7.795 0.292 RESID 304 (A): N 122.942 122.942 124.428 -1.486 RESID 304 (A): H 7.335 7.335 7.573 -0.238 RESID 306 (D): N 112.399 112.399 116.534 -4.135 RESID 306 (D): H 8.061 8.061 7.722 0.339 RESID 307 (R): N 117.200 117.200 120.283 -3.083 RESID 307 (R): H 7.577 7.577 7.854 -0.277 RESID 308 (R): N 124.332 124.332 120.631 3.701 RESID 308 (R): H 7.753 7.753 9.083 -1.330 RESID 309 (V): N 118.897 118.897 114.990 3.907 RESID 309 (V): H 9.020 9.020 8.904 0.116 RESID 310 (E): N 125.678 125.678 122.892 2.786 RESID 310 (E): H 9.652 9.652 8.910 0.742 RESID 311 (I): N 122.760 122.760 126.605 -3.845 RESID 311 (I): H 9.405 9.405 8.580 0.825 RESID 312 (E): N 127.936 127.936 129.302 -1.366 RESID 312 (E): H 9.367 9.367 9.090 0.277 RESID 313 (V): N 126.568 126.568 126.544 0.024 RESID 313 (V): H 9.181 9.181 7.957 1.224 RESID 314 (K): N 128.273 128.273 126.131 2.142 RESID 314 (K): H 9.095 9.095 8.726 0.369 RESID 315 (G): N 108.188 108.188 111.819 -3.631 RESID 315 (G): H 8.446 8.446 8.242 0.204 RESID 316 (I): N 119.528 119.528 119.896 -0.368 RESID 316 (I): H 7.953 7.953 7.625 0.328 RESID 317 (K): N 127.180 127.180 127.517 -0.337 RESID 317 (K): H 8.210 8.210 8.518 -0.308 RESID 318 (D): N 122.691 122.691 122.466 0.225 RESID 318 (D): H 8.422 8.422 8.277 0.145 RESID 319 (V): N 120.583 120.583 120.457 0.126 RESID 319 (V): H 8.223 8.223 8.209 0.014 RESID 320 (V): N 124.833 124.833 126.848 -2.015 RESID 320 (V): H 8.361 8.361 8.161 0.200 RESID 321 (T): N 119.444 119.444 120.703 -1.259 RESID 321 (T): H 8.351 8.351 8.102 0.249 RESID 322 (Q): N 124.373 124.373 122.540 1.833 RESID 322 (Q): H 8.458 8.458 8.563 -0.105 RESID 324 (Q): N 121.431 121.431 117.407 4.024 RESID 324 (Q): H 8.539 8.539 8.149 0.390 N HA C CA CB H RESID 190 (Q): -1.437 ----- ----- ----- ----- 0.211 RESID 191 (T): -2.742 ----- ----- ----- ----- -0.131 RESID 192 (K): 4.884 ----- ----- ----- ----- 0.895 RESID 193 (H): 0.710 ----- ----- ----- ----- 0.147 RESID 194 (F): -2.093 ----- ----- ----- ----- 0.187 RESID 195 (T): -2.305 ----- ----- ----- ----- 0.254 RESID 196 (L): -3.392 ----- ----- ----- ----- 0.727 RESID 197 (K): -4.456 ----- ----- ----- ----- 0.033 RESID 198 (S): -0.190 ----- ----- ----- ----- 0.151 RESID 199 (D): -2.519 ----- ----- ----- ----- 1.027 RESID 200 (V): -0.548 ----- ----- ----- ----- -0.324 RESID 201 (L): -3.032 ----- ----- ----- ----- -0.183 RESID 202 (F): -2.016 ----- ----- ----- ----- 0.904 RESID 203 (N): -0.719 ----- ----- ----- ----- -0.088 RESID 204 (F): 2.792 ----- ----- ----- ----- -0.065 RESID 205 (N): -5.468 ----- ----- ----- ----- 1.473 RESID 208 (T): -3.692 ----- ----- ----- ----- -0.753 RESID 209 (L): -0.637 ----- ----- ----- ----- -0.023 RESID 210 (K): 0.845 ----- ----- ----- ----- 0.606 RESID 212 (E): 1.711 ----- ----- ----- ----- 1.209 RESID 213 (G): 2.158 ----- ----- ----- ----- -0.716 RESID 214 (Q): -0.369 ----- ----- ----- ----- -0.135 RESID 215 (A): -3.230 ----- ----- ----- ----- -0.235 RESID 216 (A): 0.324 ----- ----- ----- ----- -0.164 RESID 217 (L): 0.968 ----- ----- ----- ----- -0.143 RESID 218 (D): 3.183 ----- ----- ----- ----- 0.825 RESID 219 (Q): 0.608 ----- ----- ----- ----- -0.029 RESID 220 (L): 0.919 ----- ----- ----- ----- -0.083 RESID 221 (Y): -1.123 ----- ----- ----- ----- 0.819 RESID 222 (S): -0.089 ----- ----- ----- ----- -0.285 RESID 223 (Q): -0.988 ----- ----- ----- ----- 0.120 RESID 224 (L): 1.359 ----- ----- ----- ----- -0.220 RESID 225 (S): -4.398 ----- ----- ----- ----- -1.247 RESID 226 (N): 1.524 ----- ----- ----- ----- -0.106 RESID 227 (L): 4.571 ----- ----- ----- ----- 0.404 RESID 228 (D): 7.963 ----- ----- ----- ----- 0.599 RESID 230 (K): 0.019 ----- ----- ----- ----- 0.271 RESID 231 (D): 2.040 ----- ----- ----- ----- 0.851 RESID 232 (G): -0.667 ----- ----- ----- ----- 0.329 RESID 233 (S): 0.889 ----- ----- ----- ----- 1.271 RESID 234 (V): -6.601 ----- ----- ----- ----- 0.628 RESID 235 (V): 1.465 ----- ----- ----- ----- 0.521 RESID 236 (V): -0.897 ----- ----- ----- ----- -0.525 RESID 237 (L): 0.056 ----- ----- ----- ----- 0.939 RESID 238 (G): -2.029 ----- ----- ----- ----- -0.399 RESID 239 (Y): -0.569 ----- ----- ----- ----- 0.156 RESID 240 (T): -4.903 ----- ----- ----- ----- 0.098 RESID 241 (D): -4.778 ----- ----- ----- ----- -1.149 RESID 244 (G): 4.711 ----- ----- ----- ----- 0.222 RESID 245 (S): 0.100 ----- ----- ----- ----- 0.666 RESID 246 (D): -4.453 ----- ----- ----- ----- -0.223 RESID 247 (A): 0.273 ----- ----- ----- ----- 0.505 RESID 248 (Y): 0.470 ----- ----- ----- ----- -0.256 RESID 249 (N): 2.050 ----- ----- ----- ----- 0.300 RESID 250 (Q): 3.444 ----- ----- ----- ----- 0.206 RESID 251 (G): -0.465 ----- ----- ----- ----- -0.408 RESID 252 (L): 1.440 ----- ----- ----- ----- 0.393 RESID 253 (S): -1.133 ----- ----- ----- ----- 0.344 RESID 254 (E): 3.386 ----- ----- ----- ----- -0.852 RESID 255 (R): -0.621 ----- ----- ----- ----- -0.051 RESID 256 (R): 0.677 ----- ----- ----- ----- 0.504 RESID 257 (A): -0.017 ----- ----- ----- ----- -0.582 RESID 258 (Q): -1.160 ----- ----- ----- ----- 0.211 RESID 259 (S): 0.431 ----- ----- ----- ----- -0.141 RESID 260 (V): -0.552 ----- ----- ----- ----- -0.688 RESID 261 (V): -0.067 ----- ----- ----- ----- 0.108 RESID 262 (D): -0.588 ----- ----- ----- ----- 0.448 RESID 263 (Y): 1.635 ----- ----- ----- ----- 0.406 RESID 264 (L): 2.419 ----- ----- ----- ----- 0.469 RESID 265 (I): 5.104 ----- ----- ----- ----- 1.666 RESID 266 (S): 3.101 ----- ----- ----- ----- 0.054 RESID 267 (K): 2.246 ----- ----- ----- ----- -0.323 RESID 268 (G): -3.901 ----- ----- ----- ----- -0.422 RESID 269 (I): 3.706 ----- ----- ----- ----- 0.285 RESID 271 (A): -1.138 ----- ----- ----- ----- 0.120 RESID 272 (D): -4.585 ----- ----- ----- ----- 0.141 RESID 273 (K): -1.197 ----- ----- ----- ----- 0.213 RESID 274 (I): 3.907 ----- ----- ----- ----- 0.045 RESID 275 (S): 4.658 ----- ----- ----- ----- -0.168 RESID 276 (A): -4.983 ----- ----- ----- ----- 0.037 RESID 277 (R): -5.196 ----- ----- ----- ----- -0.068 RESID 278 (G): 1.600 ----- ----- ----- ----- 0.699 RESID 279 (M): -1.374 ----- ----- ----- ----- 0.941 RESID 280 (G): 3.348 ----- ----- ----- ----- 0.895 RESID 281 (E): 1.349 ----- ----- ----- ----- 0.708 RESID 282 (S): 4.193 ----- ----- ----- ----- 0.029 RESID 283 (N): -3.691 ----- ----- ----- ----- 1.194 RESID 285 (V): 5.771 ----- ----- ----- ----- 0.305 RESID 286 (T): -1.307 ----- ----- ----- ----- 2.131 RESID 287 (G): 1.510 ----- ----- ----- ----- -1.305 RESID 288 (N): 9.392 ----- ----- ----- ----- 1.440 RESID 289 (T): -3.919 ----- ----- ----- ----- 0.103 RESID 290 (C): -1.857 ----- ----- ----- ----- 0.619 RESID 291 (D): 0.555 ----- ----- ----- ----- 0.508 RESID 292 (N): 3.629 ----- ----- ----- ----- 0.493 RESID 293 (V): 2.479 ----- ----- ----- ----- 0.011 RESID 294 (K): 0.851 ----- ----- ----- ----- -0.077 RESID 295 (Q): -0.029 ----- ----- ----- ----- -0.096 RESID 296 (R): 0.073 ----- ----- ----- ----- -0.179 RESID 297 (A): -2.057 ----- ----- ----- ----- 0.216 RESID 298 (A): -1.755 ----- ----- ----- ----- -1.177 RESID 299 (L): 5.555 ----- ----- ----- ----- 0.593 RESID 300 (I): 1.510 ----- ----- ----- ----- 0.234 RESID 301 (D): -0.893 ----- ----- ----- ----- -0.614 RESID 302 (C): 4.119 ----- ----- ----- ----- 0.581 RESID 303 (L): -5.192 ----- ----- ----- ----- 0.292 RESID 304 (A): -1.486 ----- ----- ----- ----- -0.238 RESID 306 (D): -4.135 ----- ----- ----- ----- 0.339 RESID 307 (R): -3.083 ----- ----- ----- ----- -0.277 RESID 308 (R): 3.701 ----- ----- ----- ----- -1.330 RESID 309 (V): 3.907 ----- ----- ----- ----- 0.116 RESID 310 (E): 2.786 ----- ----- ----- ----- 0.742 RESID 311 (I): -3.845 ----- ----- ----- ----- 0.825 RESID 312 (E): -1.366 ----- ----- ----- ----- 0.277 RESID 313 (V): 0.024 ----- ----- ----- ----- 1.224 RESID 314 (K): 2.142 ----- ----- ----- ----- 0.369 RESID 315 (G): -3.631 ----- ----- ----- ----- 0.204 RESID 316 (I): -0.368 ----- ----- ----- ----- 0.328 RESID 317 (K): -0.337 ----- ----- ----- ----- -0.308 RESID 318 (D): 0.225 ----- ----- ----- ----- 0.145 RESID 319 (V): 0.126 ----- ----- ----- ----- 0.014 RESID 320 (V): -2.015 ----- ----- ----- ----- 0.200 RESID 321 (T): -1.259 ----- ----- ----- ----- 0.249 RESID 322 (Q): 1.833 ----- ----- ----- ----- -0.105 RESID 324 (Q): 4.024 ----- ----- ----- ----- 0.390 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 126 Average Difference: -0.073 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.614 ppm Count: 126 Average Difference: -0.192 +/- 0.585 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 123.186 -1.855 RESID 189 (V): H 8.262 8.262 8.202 0.060 RESID 190 (Q): N 124.616 124.616 128.344 -3.728 RESID 190 (Q): H 8.794 8.794 8.246 0.548 RESID 191 (T): N 116.998 116.998 121.560 -4.562 RESID 191 (T): H 8.325 8.325 8.431 -0.106 RESID 192 (K): N 124.172 124.172 128.252 -4.080 RESID 192 (K): H 9.005 9.005 8.766 0.239 RESID 193 (H): N 120.545 120.545 123.206 -2.661 RESID 193 (H): H 8.314 8.314 8.534 -0.220 RESID 194 (F): N 122.258 122.258 121.275 0.983 RESID 194 (F): H 9.093 9.093 9.316 -0.223 RESID 195 (T): N 118.977 118.977 120.969 -1.992 RESID 195 (T): H 8.943 8.943 8.632 0.311 RESID 196 (L): N 127.633 127.633 130.616 -2.983 RESID 196 (L): H 9.382 9.382 8.794 0.588 RESID 197 (K): N 122.163 122.163 126.120 -3.957 RESID 197 (K): H 8.893 8.893 8.836 0.057 RESID 198 (S): N 123.132 123.132 122.966 0.166 RESID 198 (S): H 8.641 8.641 8.554 0.087 RESID 199 (D): N 118.369 118.369 121.411 -3.042 RESID 199 (D): H 9.135 9.135 8.251 0.884 RESID 200 (V): N 116.774 116.774 117.471 -0.697 RESID 200 (V): H 6.855 6.855 7.234 -0.379 RESID 201 (L): N 115.293 115.293 118.301 -3.008 RESID 201 (L): H 6.924 6.924 7.095 -0.171 RESID 202 (F): N 111.272 111.272 112.244 -0.972 RESID 202 (F): H 7.778 7.778 6.978 0.800 RESID 203 (N): N 119.638 119.638 123.510 -3.872 RESID 203 (N): H 8.508 8.508 8.821 -0.313 RESID 204 (F): N 120.488 120.488 119.796 0.692 RESID 204 (F): H 7.482 7.482 8.410 -0.928 RESID 205 (N): N 114.473 114.473 118.717 -4.244 RESID 205 (N): H 8.622 8.622 8.006 0.616 RESID 208 (T): N 109.984 109.984 112.786 -2.802 RESID 208 (T): H 7.197 7.197 7.896 -0.699 RESID 209 (L): N 124.628 124.628 124.329 0.299 RESID 209 (L): H 8.874 8.874 8.507 0.367 RESID 210 (K): N 123.663 123.663 123.757 -0.094 RESID 210 (K): H 8.481 8.481 7.912 0.569 RESID 212 (E): N 118.009 118.009 116.876 1.133 RESID 212 (E): H 10.086 10.086 8.886 1.200 RESID 213 (G): N 110.379 110.379 108.035 2.344 RESID 213 (G): H 7.619 7.619 8.311 -0.692 RESID 214 (Q): N 121.362 121.362 121.852 -0.490 RESID 214 (Q): H 7.815 7.815 8.167 -0.352 RESID 215 (A): N 118.897 118.897 122.189 -3.292 RESID 215 (A): H 7.831 7.831 8.379 -0.548 RESID 216 (A): N 120.925 120.925 120.852 0.073 RESID 216 (A): H 7.528 7.528 7.618 -0.090 RESID 217 (L): N 119.535 119.535 118.615 0.920 RESID 217 (L): H 7.930 7.930 8.051 -0.121 RESID 218 (D): N 123.523 123.523 120.191 3.332 RESID 218 (D): H 9.000 9.000 8.083 0.917 RESID 219 (Q): N 119.786 119.786 119.747 0.039 RESID 219 (Q): H 7.715 7.715 7.784 -0.069 RESID 220 (L): N 121.571 121.571 120.867 0.704 RESID 220 (L): H 7.750 7.750 8.212 -0.462 RESID 221 (Y): N 119.360 119.360 119.961 -0.601 RESID 221 (Y): H 8.841 8.841 8.028 0.813 RESID 222 (S): N 113.313 113.313 114.327 -1.014 RESID 222 (S): H 7.811 7.811 7.962 -0.151 RESID 223 (Q): N 118.639 118.639 121.521 -2.882 RESID 223 (Q): H 7.670 7.670 7.767 -0.097 RESID 224 (L): N 117.925 117.925 113.870 4.055 RESID 224 (L): H 7.578 7.578 7.218 0.360 RESID 225 (S): N 112.354 112.354 117.004 -4.650 RESID 225 (S): H 7.193 7.193 8.269 -1.076 RESID 226 (N): N 119.790 119.790 118.251 1.539 RESID 226 (N): H 8.240 8.240 7.672 0.568 RESID 227 (L): N 121.369 121.369 117.265 4.104 RESID 227 (L): H 7.523 7.523 7.252 0.271 RESID 228 (D): N 127.654 127.654 122.786 4.868 RESID 228 (D): H 8.908 8.908 8.301 0.607 RESID 230 (K): N 118.263 118.263 119.405 -1.142 RESID 230 (K): H 8.212 8.212 8.568 -0.356 RESID 231 (D): N 117.200 117.200 115.525 1.675 RESID 231 (D): H 8.521 8.521 7.851 0.670 RESID 232 (G): N 109.151 109.151 109.213 -0.062 RESID 232 (G): H 8.007 8.007 7.675 0.332 RESID 233 (S): N 116.106 116.106 114.990 1.116 RESID 233 (S): H 8.668 8.668 7.470 1.198 RESID 234 (V): N 121.897 121.897 127.539 -5.642 RESID 234 (V): H 9.039 9.039 8.455 0.584 RESID 235 (V): N 129.796 129.796 127.063 2.733 RESID 235 (V): H 9.227 9.227 8.343 0.884 RESID 236 (V): N 127.617 127.617 128.265 -0.648 RESID 236 (V): H 8.820 8.820 9.311 -0.491 RESID 237 (L): N 127.719 127.719 127.145 0.574 RESID 237 (L): H 9.732 9.732 8.254 1.478 RESID 238 (G): N 108.192 108.192 108.688 -0.496 RESID 238 (G): H 8.608 8.608 8.221 0.387 RESID 239 (Y): N 122.266 122.266 122.196 0.070 RESID 239 (Y): H 8.546 8.546 8.289 0.257 RESID 240 (T): N 112.806 112.806 116.698 -3.892 RESID 240 (T): H 8.735 8.735 8.124 0.611 RESID 241 (D): N 114.484 114.484 119.670 -5.186 RESID 241 (D): H 7.098 7.098 8.433 -1.335 RESID 244 (G): N 114.651 114.651 110.611 4.040 RESID 244 (G): H 8.556 8.556 8.723 -0.167 RESID 245 (S): N 115.483 115.483 120.500 -5.017 RESID 245 (S): H 8.386 8.386 7.733 0.653 RESID 246 (D): N 125.775 125.775 126.911 -1.136 RESID 246 (D): H 8.843 8.843 8.197 0.646 RESID 247 (A): N 122.858 122.858 122.060 0.798 RESID 247 (A): H 8.493 8.493 8.235 0.258 RESID 248 (Y): N 120.739 120.739 120.617 0.122 RESID 248 (Y): H 7.837 7.837 8.107 -0.270 RESID 249 (N): N 119.607 119.607 117.089 2.518 RESID 249 (N): H 8.653 8.653 8.180 0.473 RESID 250 (Q): N 122.604 122.604 120.801 1.803 RESID 250 (Q): H 8.697 8.697 8.501 0.196 RESID 251 (G): N 108.054 108.054 107.734 0.320 RESID 251 (G): H 7.806 7.806 8.500 -0.694 RESID 252 (L): N 122.869 122.869 121.645 1.224 RESID 252 (L): H 8.289 8.289 7.716 0.573 RESID 253 (S): N 114.363 114.363 115.825 -1.462 RESID 253 (S): H 8.476 8.476 8.332 0.144 RESID 254 (E): N 125.148 125.148 121.513 3.635 RESID 254 (E): H 7.619 7.619 8.093 -0.474 RESID 255 (R): N 118.707 118.707 118.971 -0.264 RESID 255 (R): H 8.113 8.113 7.910 0.203 RESID 256 (R): N 119.645 119.645 119.488 0.157 RESID 256 (R): H 8.521 8.521 8.292 0.229 RESID 257 (A): N 121.005 121.005 121.489 -0.484 RESID 257 (A): H 7.900 7.900 8.116 -0.216 RESID 258 (Q): N 117.150 117.150 118.860 -1.710 RESID 258 (Q): H 8.503 8.503 8.512 -0.009 RESID 259 (S): N 116.383 116.383 115.651 0.732 RESID 259 (S): H 8.365 8.365 8.315 0.050 RESID 260 (V): N 121.286 121.286 122.165 -0.879 RESID 260 (V): H 7.644 7.644 8.505 -0.861 RESID 261 (V): N 120.921 120.921 121.021 -0.100 RESID 261 (V): H 8.116 8.116 7.889 0.227 RESID 262 (D): N 119.045 119.045 119.803 -0.758 RESID 262 (D): H 9.281 9.281 8.506 0.775 RESID 263 (Y): N 121.715 121.715 119.785 1.930 RESID 263 (Y): H 7.997 7.997 7.532 0.465 RESID 264 (L): N 120.621 120.621 118.185 2.436 RESID 264 (L): H 8.541 8.541 7.860 0.681 RESID 265 (I): N 122.604 122.604 117.194 5.410 RESID 265 (I): H 9.108 9.108 7.678 1.430 RESID 266 (S): N 118.909 118.909 116.617 2.292 RESID 266 (S): H 7.845 7.845 7.806 0.039 RESID 267 (K): N 119.433 119.433 118.314 1.119 RESID 267 (K): H 7.156 7.156 7.472 -0.316 RESID 268 (G): N 102.890 102.890 107.764 -4.874 RESID 268 (G): H 7.367 7.367 8.081 -0.714 RESID 269 (I): N 125.099 125.099 121.215 3.884 RESID 269 (I): H 8.056 8.056 7.629 0.427 RESID 271 (A): N 125.137 125.137 126.340 -1.203 RESID 271 (A): H 8.715 8.715 8.604 0.111 RESID 272 (D): N 110.817 110.817 115.399 -4.582 RESID 272 (D): H 8.482 8.482 8.326 0.156 RESID 273 (K): N 117.412 117.412 118.684 -1.272 RESID 273 (K): H 7.887 7.887 7.735 0.152 RESID 274 (I): N 116.649 116.649 112.180 4.469 RESID 274 (I): H 7.339 7.339 7.292 0.047 RESID 275 (S): N 118.157 118.157 114.478 3.679 RESID 275 (S): H 7.936 7.936 8.292 -0.356 RESID 276 (A): N 123.086 123.086 128.441 -5.355 RESID 276 (A): H 8.679 8.679 8.627 0.052 RESID 277 (R): N 119.691 119.691 121.629 -1.938 RESID 277 (R): H 9.013 9.013 8.634 0.379 RESID 278 (G): N 112.485 112.485 110.340 2.145 RESID 278 (G): H 9.350 9.350 8.602 0.748 RESID 279 (M): N 123.602 123.602 122.790 0.812 RESID 279 (M): H 8.917 8.917 7.634 1.283 RESID 280 (G): N 110.641 110.641 108.462 2.179 RESID 280 (G): H 8.711 8.711 8.296 0.415 RESID 281 (E): N 122.478 122.478 120.270 2.208 RESID 281 (E): H 8.661 8.661 8.189 0.472 RESID 282 (S): N 117.410 117.410 116.344 1.066 RESID 282 (S): H 7.902 7.902 8.007 -0.105 RESID 283 (N): N 114.298 114.298 119.236 -4.938 RESID 283 (N): H 8.998 8.998 8.384 0.614 RESID 285 (V): N 124.829 124.829 119.415 5.414 RESID 285 (V): H 8.518 8.518 8.445 0.073 RESID 286 (T): N 113.159 113.159 113.672 -0.513 RESID 286 (T): H 10.189 10.189 8.262 1.927 RESID 287 (G): N 110.132 110.132 107.220 2.912 RESID 287 (G): H 7.312 7.312 8.964 -1.652 RESID 288 (N): N 126.937 126.937 118.541 8.396 RESID 288 (N): H 9.098 9.098 7.632 1.466 RESID 289 (T): N 115.267 115.267 116.008 -0.741 RESID 289 (T): H 8.611 8.611 8.080 0.531 RESID 290 (C): N 117.405 117.405 120.673 -3.268 RESID 290 (C): H 8.551 8.551 8.488 0.063 RESID 291 (D): N 122.053 122.053 122.723 -0.670 RESID 291 (D): H 8.687 8.687 7.745 0.942 RESID 292 (N): N 121.647 121.647 116.096 5.551 RESID 292 (N): H 8.755 8.755 8.217 0.538 RESID 293 (V): N 122.778 122.778 120.042 2.736 RESID 293 (V): H 7.398 7.398 7.393 0.005 RESID 294 (K): N 125.245 125.245 125.090 0.155 RESID 294 (K): H 8.385 8.385 8.465 -0.080 RESID 295 (Q): N 120.298 120.298 119.930 0.368 RESID 295 (Q): H 7.778 7.778 8.011 -0.233 RESID 296 (R): N 126.561 126.561 126.984 -0.423 RESID 296 (R): H 8.793 8.793 8.988 -0.195 RESID 297 (A): N 119.550 119.550 121.290 -1.740 RESID 297 (A): H 8.687 8.687 8.495 0.192 RESID 298 (A): N 119.106 119.106 120.778 -1.672 RESID 298 (A): H 7.075 7.075 8.154 -1.079 RESID 299 (L): N 124.787 124.787 119.813 4.974 RESID 299 (L): H 8.705 8.705 8.140 0.565 RESID 300 (I): N 119.258 119.258 117.728 1.530 RESID 300 (I): H 8.318 8.318 8.244 0.074 RESID 301 (D): N 119.186 119.186 117.427 1.759 RESID 301 (D): H 7.489 7.489 7.954 -0.465 RESID 302 (C): N 122.732 122.732 118.628 4.104 RESID 302 (C): H 8.463 8.463 7.426 1.037 RESID 303 (L): N 114.848 114.848 120.368 -5.520 RESID 303 (L): H 8.087 8.087 8.278 -0.191 RESID 304 (A): N 122.942 122.942 124.247 -1.305 RESID 304 (A): H 7.335 7.335 7.584 -0.249 RESID 306 (D): N 112.399 112.399 116.315 -3.916 RESID 306 (D): H 8.061 8.061 7.692 0.369 RESID 307 (R): N 117.200 117.200 118.971 -1.771 RESID 307 (R): H 7.577 7.577 7.631 -0.054 RESID 308 (R): N 124.332 124.332 121.551 2.781 RESID 308 (R): H 7.753 7.753 8.612 -0.859 RESID 309 (V): N 118.897 118.897 120.719 -1.822 RESID 309 (V): H 9.020 9.020 8.814 0.206 RESID 310 (E): N 125.678 125.678 127.236 -1.558 RESID 310 (E): H 9.652 9.652 8.380 1.272 RESID 311 (I): N 122.760 122.760 126.841 -4.081 RESID 311 (I): H 9.405 9.405 8.819 0.586 RESID 312 (E): N 127.936 127.936 129.707 -1.771 RESID 312 (E): H 9.367 9.367 9.270 0.097 RESID 313 (V): N 126.568 126.568 126.709 -0.141 RESID 313 (V): H 9.181 9.181 8.093 1.088 RESID 314 (K): N 128.273 128.273 127.794 0.479 RESID 314 (K): H 9.095 9.095 8.714 0.381 RESID 315 (G): N 108.188 108.188 114.321 -6.133 RESID 315 (G): H 8.446 8.446 8.288 0.158 RESID 316 (I): N 119.528 119.528 119.065 0.463 RESID 316 (I): H 7.953 7.953 7.105 0.848 RESID 317 (K): N 127.180 127.180 123.227 3.953 RESID 317 (K): H 8.210 8.210 8.614 -0.404 RESID 318 (D): N 122.691 122.691 119.955 2.736 RESID 318 (D): H 8.422 8.422 8.286 0.136 RESID 319 (V): N 120.583 120.583 118.438 2.145 RESID 319 (V): H 8.223 8.223 7.895 0.328 RESID 320 (V): N 124.833 124.833 126.766 -1.933 RESID 320 (V): H 8.361 8.361 8.289 0.072 RESID 321 (T): N 119.444 119.444 119.762 -0.318 RESID 321 (T): H 8.351 8.351 8.344 0.007 RESID 322 (Q): N 124.373 124.373 123.588 0.785 RESID 322 (Q): H 8.458 8.458 8.268 0.190 RESID 324 (Q): N 121.431 121.431 118.807 2.624 RESID 324 (Q): H 8.539 8.539 8.160 0.379 N HA C CA CB H RESID 190 (Q): -3.728 ----- ----- ----- ----- 0.548 RESID 191 (T): -4.562 ----- ----- ----- ----- -0.106 RESID 192 (K): -4.080 ----- ----- ----- ----- 0.239 RESID 193 (H): -2.661 ----- ----- ----- ----- -0.220 RESID 194 (F): 0.983 ----- ----- ----- ----- -0.223 RESID 195 (T): -1.992 ----- ----- ----- ----- 0.311 RESID 196 (L): -2.983 ----- ----- ----- ----- 0.588 RESID 197 (K): -3.957 ----- ----- ----- ----- 0.057 RESID 198 (S): 0.166 ----- ----- ----- ----- 0.087 RESID 199 (D): -3.042 ----- ----- ----- ----- 0.884 RESID 200 (V): -0.697 ----- ----- ----- ----- -0.379 RESID 201 (L): -3.008 ----- ----- ----- ----- -0.171 RESID 202 (F): -0.972 ----- ----- ----- ----- 0.800 RESID 203 (N): -3.872 ----- ----- ----- ----- -0.313 RESID 204 (F): 0.692 ----- ----- ----- ----- -0.928 RESID 205 (N): -4.244 ----- ----- ----- ----- 0.616 RESID 208 (T): -2.802 ----- ----- ----- ----- -0.699 RESID 209 (L): 0.299 ----- ----- ----- ----- 0.367 RESID 210 (K): -0.094 ----- ----- ----- ----- 0.569 RESID 212 (E): 1.133 ----- ----- ----- ----- 1.200 RESID 213 (G): 2.344 ----- ----- ----- ----- -0.692 RESID 214 (Q): -0.490 ----- ----- ----- ----- -0.352 RESID 215 (A): -3.292 ----- ----- ----- ----- -0.548 RESID 216 (A): 0.073 ----- ----- ----- ----- -0.090 RESID 217 (L): 0.920 ----- ----- ----- ----- -0.121 RESID 218 (D): 3.332 ----- ----- ----- ----- 0.917 RESID 219 (Q): 0.039 ----- ----- ----- ----- -0.069 RESID 220 (L): 0.704 ----- ----- ----- ----- -0.462 RESID 221 (Y): -0.601 ----- ----- ----- ----- 0.813 RESID 222 (S): -1.014 ----- ----- ----- ----- -0.151 RESID 223 (Q): -2.882 ----- ----- ----- ----- -0.097 RESID 224 (L): 4.055 ----- ----- ----- ----- 0.360 RESID 225 (S): -4.650 ----- ----- ----- ----- -1.076 RESID 226 (N): 1.539 ----- ----- ----- ----- 0.568 RESID 227 (L): 4.104 ----- ----- ----- ----- 0.271 RESID 228 (D): 4.868 ----- ----- ----- ----- 0.607 RESID 230 (K): -1.142 ----- ----- ----- ----- -0.356 RESID 231 (D): 1.675 ----- ----- ----- ----- 0.670 RESID 232 (G): -0.062 ----- ----- ----- ----- 0.332 RESID 233 (S): 1.116 ----- ----- ----- ----- 1.198 RESID 234 (V): -5.642 ----- ----- ----- ----- 0.584 RESID 235 (V): 2.733 ----- ----- ----- ----- 0.884 RESID 236 (V): -0.648 ----- ----- ----- ----- -0.491 RESID 237 (L): 0.574 ----- ----- ----- ----- 1.478 RESID 238 (G): -0.496 ----- ----- ----- ----- 0.387 RESID 239 (Y): 0.070 ----- ----- ----- ----- 0.257 RESID 240 (T): -3.892 ----- ----- ----- ----- 0.611 RESID 241 (D): -5.186 ----- ----- ----- ----- -1.335 RESID 244 (G): 4.040 ----- ----- ----- ----- -0.167 RESID 245 (S): -5.017 ----- ----- ----- ----- 0.653 RESID 246 (D): -1.136 ----- ----- ----- ----- 0.646 RESID 247 (A): 0.798 ----- ----- ----- ----- 0.258 RESID 248 (Y): 0.122 ----- ----- ----- ----- -0.270 RESID 249 (N): 2.518 ----- ----- ----- ----- 0.473 RESID 250 (Q): 1.803 ----- ----- ----- ----- 0.196 RESID 251 (G): 0.320 ----- ----- ----- ----- -0.694 RESID 252 (L): 1.224 ----- ----- ----- ----- 0.573 RESID 253 (S): -1.462 ----- ----- ----- ----- 0.144 RESID 254 (E): 3.635 ----- ----- ----- ----- -0.474 RESID 255 (R): -0.264 ----- ----- ----- ----- 0.203 RESID 256 (R): 0.157 ----- ----- ----- ----- 0.229 RESID 257 (A): -0.484 ----- ----- ----- ----- -0.216 RESID 258 (Q): -1.710 ----- ----- ----- ----- -0.009 RESID 259 (S): 0.732 ----- ----- ----- ----- 0.050 RESID 260 (V): -0.879 ----- ----- ----- ----- -0.861 RESID 261 (V): -0.100 ----- ----- ----- ----- 0.227 RESID 262 (D): -0.758 ----- ----- ----- ----- 0.775 RESID 263 (Y): 1.930 ----- ----- ----- ----- 0.465 RESID 264 (L): 2.436 ----- ----- ----- ----- 0.681 RESID 265 (I): 5.410 ----- ----- ----- ----- 1.430 RESID 266 (S): 2.292 ----- ----- ----- ----- 0.039 RESID 267 (K): 1.119 ----- ----- ----- ----- -0.316 RESID 268 (G): -4.874 ----- ----- ----- ----- -0.714 RESID 269 (I): 3.884 ----- ----- ----- ----- 0.427 RESID 271 (A): -1.203 ----- ----- ----- ----- 0.111 RESID 272 (D): -4.582 ----- ----- ----- ----- 0.156 RESID 273 (K): -1.272 ----- ----- ----- ----- 0.152 RESID 274 (I): 4.469 ----- ----- ----- ----- 0.047 RESID 275 (S): 3.679 ----- ----- ----- ----- -0.356 RESID 276 (A): -5.355 ----- ----- ----- ----- 0.052 RESID 277 (R): -1.938 ----- ----- ----- ----- 0.379 RESID 278 (G): 2.145 ----- ----- ----- ----- 0.748 RESID 279 (M): 0.812 ----- ----- ----- ----- 1.283 RESID 280 (G): 2.179 ----- ----- ----- ----- 0.415 RESID 281 (E): 2.208 ----- ----- ----- ----- 0.472 RESID 282 (S): 1.066 ----- ----- ----- ----- -0.105 RESID 283 (N): -4.938 ----- ----- ----- ----- 0.614 RESID 285 (V): 5.414 ----- ----- ----- ----- 0.073 RESID 286 (T): -0.513 ----- ----- ----- ----- 1.927 RESID 287 (G): 2.912 ----- ----- ----- ----- -1.652 RESID 288 (N): 8.396 ----- ----- ----- ----- 1.466 RESID 289 (T): -0.741 ----- ----- ----- ----- 0.531 RESID 290 (C): -3.268 ----- ----- ----- ----- 0.063 RESID 291 (D): -0.670 ----- ----- ----- ----- 0.942 RESID 292 (N): 5.551 ----- ----- ----- ----- 0.538 RESID 293 (V): 2.736 ----- ----- ----- ----- 0.005 RESID 294 (K): 0.155 ----- ----- ----- ----- -0.080 RESID 295 (Q): 0.368 ----- ----- ----- ----- -0.233 RESID 296 (R): -0.423 ----- ----- ----- ----- -0.195 RESID 297 (A): -1.740 ----- ----- ----- ----- 0.192 RESID 298 (A): -1.672 ----- ----- ----- ----- -1.079 RESID 299 (L): 4.974 ----- ----- ----- ----- 0.565 RESID 300 (I): 1.530 ----- ----- ----- ----- 0.074 RESID 301 (D): 1.759 ----- ----- ----- ----- -0.465 RESID 302 (C): 4.104 ----- ----- ----- ----- 1.037 RESID 303 (L): -5.520 ----- ----- ----- ----- -0.191 RESID 304 (A): -1.305 ----- ----- ----- ----- -0.249 RESID 306 (D): -3.916 ----- ----- ----- ----- 0.369 RESID 307 (R): -1.771 ----- ----- ----- ----- -0.054 RESID 308 (R): 2.781 ----- ----- ----- ----- -0.859 RESID 309 (V): -1.822 ----- ----- ----- ----- 0.206 RESID 310 (E): -1.558 ----- ----- ----- ----- 1.272 RESID 311 (I): -4.081 ----- ----- ----- ----- 0.586 RESID 312 (E): -1.771 ----- ----- ----- ----- 0.097 RESID 313 (V): -0.141 ----- ----- ----- ----- 1.088 RESID 314 (K): 0.479 ----- ----- ----- ----- 0.381 RESID 315 (G): -6.133 ----- ----- ----- ----- 0.158 RESID 316 (I): 0.463 ----- ----- ----- ----- 0.848 RESID 317 (K): 3.953 ----- ----- ----- ----- -0.404 RESID 318 (D): 2.736 ----- ----- ----- ----- 0.136 RESID 319 (V): 2.145 ----- ----- ----- ----- 0.328 RESID 320 (V): -1.933 ----- ----- ----- ----- 0.072 RESID 321 (T): -0.318 ----- ----- ----- ----- 0.007 RESID 322 (Q): 0.785 ----- ----- ----- ----- 0.190 RESID 324 (Q): 2.624 ----- ----- ----- ----- 0.379 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 126 Average Difference: 0.123 +/- 2.859 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.619 ppm Count: 126 Average Difference: -0.184 +/- 0.593 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 189 (V): N 121.331 121.331 121.840 -0.509 RESID 189 (V): H 8.262 8.262 8.376 -0.114 RESID 190 (Q): N 124.616 124.616 127.908 -3.292 RESID 190 (Q): H 8.794 8.794 8.315 0.479 RESID 191 (T): N 116.998 116.998 121.829 -4.831 RESID 191 (T): H 8.325 8.325 8.531 -0.206 RESID 192 (K): N 124.172 124.172 128.082 -3.910 RESID 192 (K): H 9.005 9.005 8.699 0.306 RESID 193 (H): N 120.545 120.545 123.841 -3.296 RESID 193 (H): H 8.314 8.314 8.452 -0.138 RESID 194 (F): N 122.258 122.258 122.494 -0.236 RESID 194 (F): H 9.093 9.093 9.340 -0.247 RESID 195 (T): N 118.977 118.977 120.186 -1.209 RESID 195 (T): H 8.943 8.943 8.655 0.288 RESID 196 (L): N 127.633 127.633 130.950 -3.317 RESID 196 (L): H 9.382 9.382 8.806 0.577 RESID 197 (K): N 122.163 122.163 125.205 -3.042 RESID 197 (K): H 8.893 8.893 8.723 0.170 RESID 198 (S): N 123.132 123.132 123.065 0.067 RESID 198 (S): H 8.641 8.641 8.546 0.095 RESID 199 (D): N 118.369 118.369 121.530 -3.161 RESID 199 (D): H 9.135 9.135 8.342 0.793 RESID 200 (V): N 116.774 116.774 119.160 -2.386 RESID 200 (V): H 6.855 6.855 7.271 -0.416 RESID 201 (L): N 115.293 115.293 118.831 -3.538 RESID 201 (L): H 6.924 6.924 7.126 -0.202 RESID 202 (F): N 111.272 111.272 112.683 -1.411 RESID 202 (F): H 7.778 7.778 7.037 0.741 RESID 203 (N): N 119.638 119.638 121.289 -1.651 RESID 203 (N): H 8.508 8.508 8.819 -0.311 RESID 204 (F): N 120.488 120.488 117.718 2.770 RESID 204 (F): H 7.482 7.482 8.431 -0.949 RESID 205 (N): N 114.473 114.473 118.586 -4.113 RESID 205 (N): H 8.622 8.622 8.068 0.554 RESID 208 (T): N 109.984 109.984 112.876 -2.892 RESID 208 (T): H 7.197 7.197 7.843 -0.646 RESID 209 (L): N 124.628 124.628 124.657 -0.029 RESID 209 (L): H 8.874 8.874 8.528 0.346 RESID 210 (K): N 123.663 123.663 123.882 -0.219 RESID 210 (K): H 8.481 8.481 7.956 0.525 RESID 212 (E): N 118.009 118.009 116.799 1.210 RESID 212 (E): H 10.086 10.086 8.902 1.184 RESID 213 (G): N 110.379 110.379 108.097 2.282 RESID 213 (G): H 7.619 7.619 8.293 -0.674 RESID 214 (Q): N 121.362 121.362 122.029 -0.667 RESID 214 (Q): H 7.815 7.815 8.186 -0.371 RESID 215 (A): N 118.897 118.897 122.217 -3.320 RESID 215 (A): H 7.831 7.831 8.334 -0.503 RESID 216 (A): N 120.925 120.925 120.820 0.105 RESID 216 (A): H 7.528 7.528 7.661 -0.133 RESID 217 (L): N 119.535 119.535 119.077 0.458 RESID 217 (L): H 7.930 7.930 7.965 -0.035 RESID 218 (D): N 123.523 123.523 119.801 3.722 RESID 218 (D): H 9.000 9.000 8.006 0.994 RESID 219 (Q): N 119.786 119.786 119.199 0.587 RESID 219 (Q): H 7.715 7.715 7.786 -0.071 RESID 220 (L): N 121.571 121.571 120.823 0.748 RESID 220 (L): H 7.750 7.750 8.125 -0.375 RESID 221 (Y): N 119.360 119.360 119.766 -0.406 RESID 221 (Y): H 8.841 8.841 8.129 0.712 RESID 222 (S): N 113.313 113.313 114.645 -1.332 RESID 222 (S): H 7.811 7.811 7.904 -0.093 RESID 223 (Q): N 118.639 118.639 118.828 -0.189 RESID 223 (Q): H 7.670 7.670 7.436 0.234 RESID 224 (L): N 117.925 117.925 115.752 2.173 RESID 224 (L): H 7.578 7.578 7.368 0.210 RESID 225 (S): N 112.354 112.354 116.415 -4.061 RESID 225 (S): H 7.193 7.193 8.137 -0.944 RESID 226 (N): N 119.790 119.790 118.814 0.976 RESID 226 (N): H 8.240 8.240 7.749 0.491 RESID 227 (L): N 121.369 121.369 119.383 1.986 RESID 227 (L): H 7.523 7.523 7.095 0.428 RESID 228 (D): N 127.654 127.654 123.336 4.318 RESID 228 (D): H 8.908 8.908 8.050 0.858 RESID 230 (K): N 118.263 118.263 118.401 -0.138 RESID 230 (K): H 8.212 8.212 8.754 -0.541 RESID 231 (D): N 117.200 117.200 115.490 1.710 RESID 231 (D): H 8.521 8.521 7.650 0.871 RESID 232 (G): N 109.151 109.151 109.755 -0.604 RESID 232 (G): H 8.007 8.007 7.721 0.286 RESID 233 (S): N 116.106 116.106 115.183 0.923 RESID 233 (S): H 8.668 8.668 7.422 1.246 RESID 234 (V): N 121.897 121.897 128.212 -6.315 RESID 234 (V): H 9.039 9.039 8.546 0.493 RESID 235 (V): N 129.796 129.796 127.059 2.737 RESID 235 (V): H 9.227 9.227 8.340 0.887 RESID 236 (V): N 127.617 127.617 128.486 -0.869 RESID 236 (V): H 8.820 8.820 9.288 -0.468 RESID 237 (L): N 127.719 127.719 127.468 0.251 RESID 237 (L): H 9.732 9.732 8.432 1.300 RESID 238 (G): N 108.192 108.192 108.857 -0.665 RESID 238 (G): H 8.608 8.608 8.291 0.317 RESID 239 (Y): N 122.266 122.266 122.845 -0.579 RESID 239 (Y): H 8.546 8.546 8.364 0.182 RESID 240 (T): N 112.806 112.806 114.141 -1.335 RESID 240 (T): H 8.735 8.735 8.653 0.082 RESID 241 (D): N 114.484 114.484 119.370 -4.886 RESID 241 (D): H 7.098 7.098 8.339 -1.241 RESID 244 (G): N 114.651 114.651 110.853 3.798 RESID 244 (G): H 8.556 8.556 8.610 -0.054 RESID 245 (S): N 115.483 115.483 121.146 -5.663 RESID 245 (S): H 8.386 8.386 7.820 0.566 RESID 246 (D): N 125.775 125.775 127.024 -1.249 RESID 246 (D): H 8.843 8.843 8.195 0.648 RESID 247 (A): N 122.858 122.858 122.067 0.791 RESID 247 (A): H 8.493 8.493 8.253 0.240 RESID 248 (Y): N 120.739 120.739 119.883 0.856 RESID 248 (Y): H 7.837 7.837 8.009 -0.172 RESID 249 (N): N 119.607 119.607 118.099 1.508 RESID 249 (N): H 8.653 8.653 8.197 0.456 RESID 250 (Q): N 122.604 122.604 119.849 2.755 RESID 250 (Q): H 8.697 8.697 8.214 0.483 RESID 251 (G): N 108.054 108.054 108.136 -0.082 RESID 251 (G): H 7.806 7.806 8.559 -0.753 RESID 252 (L): N 122.869 122.869 121.495 1.374 RESID 252 (L): H 8.289 8.289 7.764 0.525 RESID 253 (S): N 114.363 114.363 114.764 -0.401 RESID 253 (S): H 8.476 8.476 8.046 0.430 RESID 254 (E): N 125.148 125.148 121.318 3.830 RESID 254 (E): H 7.619 7.619 8.192 -0.573 RESID 255 (R): N 118.707 118.707 120.468 -1.761 RESID 255 (R): H 8.113 8.113 7.913 0.200 RESID 256 (R): N 119.645 119.645 118.194 1.451 RESID 256 (R): H 8.521 8.521 7.940 0.581 RESID 257 (A): N 121.005 121.005 121.770 -0.765 RESID 257 (A): H 7.900 7.900 8.342 -0.442 RESID 258 (Q): N 117.150 117.150 118.944 -1.794 RESID 258 (Q): H 8.503 8.503 8.455 0.048 RESID 259 (S): N 116.383 116.383 115.823 0.560 RESID 259 (S): H 8.365 8.365 8.633 -0.268 RESID 260 (V): N 121.286 121.286 121.845 -0.559 RESID 260 (V): H 7.644 7.644 8.548 -0.904 RESID 261 (V): N 120.921 120.921 121.586 -0.665 RESID 261 (V): H 8.116 8.116 7.965 0.151 RESID 262 (D): N 119.045 119.045 120.417 -1.372 RESID 262 (D): H 9.281 9.281 8.789 0.492 RESID 263 (Y): N 121.715 121.715 120.398 1.317 RESID 263 (Y): H 7.997 7.997 7.679 0.318 RESID 264 (L): N 120.621 120.621 120.886 -0.265 RESID 264 (L): H 8.541 8.541 8.277 0.264 RESID 265 (I): N 122.604 122.604 120.201 2.403 RESID 265 (I): H 9.108 9.108 8.698 0.410 RESID 266 (S): N 118.909 118.909 115.807 3.102 RESID 266 (S): H 7.845 7.845 7.839 0.006 RESID 267 (K): N 119.433 119.433 120.312 -0.879 RESID 267 (K): H 7.156 7.156 6.935 0.221 RESID 268 (G): N 102.890 102.890 107.069 -4.179 RESID 268 (G): H 7.367 7.367 7.988 -0.621 RESID 269 (I): N 125.099 125.099 121.350 3.749 RESID 269 (I): H 8.056 8.056 7.674 0.382 RESID 271 (A): N 125.137 125.137 125.343 -0.206 RESID 271 (A): H 8.715 8.715 8.540 0.175 RESID 272 (D): N 110.817 110.817 115.311 -4.494 RESID 272 (D): H 8.482 8.482 8.211 0.271 RESID 273 (K): N 117.412 117.412 118.511 -1.099 RESID 273 (K): H 7.887 7.887 7.744 0.143 RESID 274 (I): N 116.649 116.649 112.841 3.808 RESID 274 (I): H 7.339 7.339 7.301 0.038 RESID 275 (S): N 118.157 118.157 114.408 3.749 RESID 275 (S): H 7.936 7.936 8.293 -0.357 RESID 276 (A): N 123.086 123.086 128.145 -5.059 RESID 276 (A): H 8.679 8.679 8.655 0.024 RESID 277 (R): N 119.691 119.691 122.177 -2.486 RESID 277 (R): H 9.013 9.013 8.368 0.645 RESID 278 (G): N 112.485 112.485 111.235 1.250 RESID 278 (G): H 9.350 9.350 8.704 0.646 RESID 279 (M): N 123.602 123.602 125.470 -1.868 RESID 279 (M): H 8.917 8.917 7.963 0.954 RESID 280 (G): N 110.641 110.641 106.700 3.941 RESID 280 (G): H 8.711 8.711 7.819 0.892 RESID 281 (E): N 122.478 122.478 121.447 1.031 RESID 281 (E): H 8.661 8.661 8.195 0.466 RESID 282 (S): N 117.410 117.410 117.822 -0.412 RESID 282 (S): H 7.902 7.902 8.069 -0.167 RESID 283 (N): N 114.298 114.298 118.178 -3.880 RESID 283 (N): H 8.998 8.998 8.333 0.665 RESID 285 (V): N 124.829 124.829 119.772 5.057 RESID 285 (V): H 8.518 8.518 8.356 0.162 RESID 286 (T): N 113.159 113.159 114.745 -1.586 RESID 286 (T): H 10.189 10.189 8.072 2.117 RESID 287 (G): N 110.132 110.132 107.666 2.466 RESID 287 (G): H 7.312 7.312 8.815 -1.503 RESID 288 (N): N 126.937 126.937 117.910 9.027 RESID 288 (N): H 9.098 9.098 7.462 1.636 RESID 289 (T): N 115.267 115.267 114.217 1.050 RESID 289 (T): H 8.611 8.611 8.058 0.553 RESID 290 (C): N 117.405 117.405 120.785 -3.380 RESID 290 (C): H 8.551 8.551 8.493 0.058 RESID 291 (D): N 122.053 122.053 122.685 -0.632 RESID 291 (D): H 8.687 8.687 7.701 0.986 RESID 292 (N): N 121.647 121.647 116.578 5.069 RESID 292 (N): H 8.755 8.755 8.242 0.513 RESID 293 (V): N 122.778 122.778 120.552 2.226 RESID 293 (V): H 7.398 7.398 7.455 -0.057 RESID 294 (K): N 125.245 125.245 123.100 2.145 RESID 294 (K): H 8.385 8.385 8.456 -0.071 RESID 295 (Q): N 120.298 120.298 118.725 1.573 RESID 295 (Q): H 7.778 7.778 7.727 0.051 RESID 296 (R): N 126.561 126.561 125.465 1.096 RESID 296 (R): H 8.793 8.793 9.023 -0.230 RESID 297 (A): N 119.550 119.550 121.760 -2.210 RESID 297 (A): H 8.687 8.687 8.131 0.556 RESID 298 (A): N 119.106 119.106 119.707 -0.601 RESID 298 (A): H 7.075 7.075 8.211 -1.136 RESID 299 (L): N 124.787 124.787 120.347 4.440 RESID 299 (L): H 8.705 8.705 8.121 0.584 RESID 300 (I): N 119.258 119.258 117.893 1.365 RESID 300 (I): H 8.318 8.318 8.756 -0.438 RESID 301 (D): N 119.186 119.186 117.496 1.690 RESID 301 (D): H 7.489 7.489 7.769 -0.280 RESID 302 (C): N 122.732 122.732 118.654 4.078 RESID 302 (C): H 8.463 8.463 7.541 0.922 RESID 303 (L): N 114.848 114.848 119.398 -4.550 RESID 303 (L): H 8.087 8.087 8.331 -0.244 RESID 304 (A): N 122.942 122.942 123.235 -0.293 RESID 304 (A): H 7.335 7.335 7.370 -0.035 RESID 306 (D): N 112.399 112.399 116.375 -3.976 RESID 306 (D): H 8.061 8.061 7.830 0.232 RESID 307 (R): N 117.200 117.200 120.646 -3.446 RESID 307 (R): H 7.577 7.577 7.792 -0.215 RESID 308 (R): N 124.332 124.332 121.263 3.069 RESID 308 (R): H 7.753 7.753 8.439 -0.686 RESID 309 (V): N 118.897 118.897 120.185 -1.288 RESID 309 (V): H 9.020 9.020 8.596 0.424 RESID 310 (E): N 125.678 125.678 126.440 -0.762 RESID 310 (E): H 9.652 9.652 8.599 1.053 RESID 311 (I): N 122.760 122.760 127.170 -4.410 RESID 311 (I): H 9.405 9.405 8.707 0.698 RESID 312 (E): N 127.936 127.936 129.857 -1.921 RESID 312 (E): H 9.367 9.367 9.173 0.194 RESID 313 (V): N 126.568 126.568 126.632 -0.064 RESID 313 (V): H 9.181 9.181 8.082 1.099 RESID 314 (K): N 128.273 128.273 127.668 0.605 RESID 314 (K): H 9.095 9.095 8.849 0.246 RESID 315 (G): N 108.188 108.188 114.625 -6.437 RESID 315 (G): H 8.446 8.446 8.242 0.204 RESID 316 (I): N 119.528 119.528 117.000 2.528 RESID 316 (I): H 7.953 7.953 7.162 0.791 RESID 317 (K): N 127.180 127.180 121.909 5.271 RESID 317 (K): H 8.210 8.210 8.438 -0.228 RESID 318 (D): N 122.691 122.691 117.902 4.789 RESID 318 (D): H 8.422 8.422 8.247 0.175 RESID 319 (V): N 120.583 120.583 116.687 3.896 RESID 319 (V): H 8.223 8.223 8.124 0.099 RESID 320 (V): N 124.833 124.833 124.545 0.288 RESID 320 (V): H 8.361 8.361 8.222 0.139 RESID 321 (T): N 119.444 119.444 119.835 -0.391 RESID 321 (T): H 8.351 8.351 8.367 -0.016 RESID 322 (Q): N 124.373 124.373 123.096 1.277 RESID 322 (Q): H 8.458 8.458 8.381 0.077 RESID 324 (Q): N 121.431 121.431 122.709 -1.278 RESID 324 (Q): H 8.539 8.539 8.455 0.084 N HA C CA CB H RESID 190 (Q): -3.292 ----- ----- ----- ----- 0.479 RESID 191 (T): -4.831 ----- ----- ----- ----- -0.206 RESID 192 (K): -3.910 ----- ----- ----- ----- 0.306 RESID 193 (H): -3.296 ----- ----- ----- ----- -0.138 RESID 194 (F): -0.236 ----- ----- ----- ----- -0.247 RESID 195 (T): -1.209 ----- ----- ----- ----- 0.288 RESID 196 (L): -3.317 ----- ----- ----- ----- 0.577 RESID 197 (K): -3.042 ----- ----- ----- ----- 0.170 RESID 198 (S): 0.067 ----- ----- ----- ----- 0.095 RESID 199 (D): -3.161 ----- ----- ----- ----- 0.793 RESID 200 (V): -2.386 ----- ----- ----- ----- -0.416 RESID 201 (L): -3.538 ----- ----- ----- ----- -0.202 RESID 202 (F): -1.411 ----- ----- ----- ----- 0.741 RESID 203 (N): -1.651 ----- ----- ----- ----- -0.311 RESID 204 (F): 2.770 ----- ----- ----- ----- -0.949 RESID 205 (N): -4.113 ----- ----- ----- ----- 0.554 RESID 208 (T): -2.892 ----- ----- ----- ----- -0.646 RESID 209 (L): -0.029 ----- ----- ----- ----- 0.346 RESID 210 (K): -0.219 ----- ----- ----- ----- 0.525 RESID 212 (E): 1.210 ----- ----- ----- ----- 1.184 RESID 213 (G): 2.282 ----- ----- ----- ----- -0.674 RESID 214 (Q): -0.667 ----- ----- ----- ----- -0.371 RESID 215 (A): -3.320 ----- ----- ----- ----- -0.503 RESID 216 (A): 0.105 ----- ----- ----- ----- -0.133 RESID 217 (L): 0.458 ----- ----- ----- ----- -0.035 RESID 218 (D): 3.722 ----- ----- ----- ----- 0.994 RESID 219 (Q): 0.587 ----- ----- ----- ----- -0.071 RESID 220 (L): 0.748 ----- ----- ----- ----- -0.375 RESID 221 (Y): -0.406 ----- ----- ----- ----- 0.712 RESID 222 (S): -1.332 ----- ----- ----- ----- -0.093 RESID 223 (Q): -0.189 ----- ----- ----- ----- 0.234 RESID 224 (L): 2.173 ----- ----- ----- ----- 0.210 RESID 225 (S): -4.061 ----- ----- ----- ----- -0.944 RESID 226 (N): 0.976 ----- ----- ----- ----- 0.491 RESID 227 (L): 1.986 ----- ----- ----- ----- 0.428 RESID 228 (D): 4.318 ----- ----- ----- ----- 0.858 RESID 230 (K): -0.138 ----- ----- ----- ----- -0.541 RESID 231 (D): 1.710 ----- ----- ----- ----- 0.871 RESID 232 (G): -0.604 ----- ----- ----- ----- 0.286 RESID 233 (S): 0.923 ----- ----- ----- ----- 1.246 RESID 234 (V): -6.315 ----- ----- ----- ----- 0.493 RESID 235 (V): 2.737 ----- ----- ----- ----- 0.887 RESID 236 (V): -0.869 ----- ----- ----- ----- -0.468 RESID 237 (L): 0.251 ----- ----- ----- ----- 1.300 RESID 238 (G): -0.665 ----- ----- ----- ----- 0.317 RESID 239 (Y): -0.579 ----- ----- ----- ----- 0.182 RESID 240 (T): -1.335 ----- ----- ----- ----- 0.082 RESID 241 (D): -4.886 ----- ----- ----- ----- -1.241 RESID 244 (G): 3.798 ----- ----- ----- ----- -0.054 RESID 245 (S): -5.663 ----- ----- ----- ----- 0.566 RESID 246 (D): -1.249 ----- ----- ----- ----- 0.648 RESID 247 (A): 0.791 ----- ----- ----- ----- 0.240 RESID 248 (Y): 0.856 ----- ----- ----- ----- -0.172 RESID 249 (N): 1.508 ----- ----- ----- ----- 0.456 RESID 250 (Q): 2.755 ----- ----- ----- ----- 0.483 RESID 251 (G): -0.082 ----- ----- ----- ----- -0.753 RESID 252 (L): 1.374 ----- ----- ----- ----- 0.525 RESID 253 (S): -0.401 ----- ----- ----- ----- 0.430 RESID 254 (E): 3.830 ----- ----- ----- ----- -0.573 RESID 255 (R): -1.761 ----- ----- ----- ----- 0.200 RESID 256 (R): 1.451 ----- ----- ----- ----- 0.581 RESID 257 (A): -0.765 ----- ----- ----- ----- -0.442 RESID 258 (Q): -1.794 ----- ----- ----- ----- 0.048 RESID 259 (S): 0.560 ----- ----- ----- ----- -0.268 RESID 260 (V): -0.559 ----- ----- ----- ----- -0.904 RESID 261 (V): -0.665 ----- ----- ----- ----- 0.151 RESID 262 (D): -1.372 ----- ----- ----- ----- 0.492 RESID 263 (Y): 1.317 ----- ----- ----- ----- 0.318 RESID 264 (L): -0.265 ----- ----- ----- ----- 0.264 RESID 265 (I): 2.403 ----- ----- ----- ----- 0.410 RESID 266 (S): 3.102 ----- ----- ----- ----- 0.006 RESID 267 (K): -0.879 ----- ----- ----- ----- 0.221 RESID 268 (G): -4.179 ----- ----- ----- ----- -0.621 RESID 269 (I): 3.749 ----- ----- ----- ----- 0.382 RESID 271 (A): -0.206 ----- ----- ----- ----- 0.175 RESID 272 (D): -4.494 ----- ----- ----- ----- 0.271 RESID 273 (K): -1.099 ----- ----- ----- ----- 0.143 RESID 274 (I): 3.808 ----- ----- ----- ----- 0.038 RESID 275 (S): 3.749 ----- ----- ----- ----- -0.357 RESID 276 (A): -5.059 ----- ----- ----- ----- 0.024 RESID 277 (R): -2.486 ----- ----- ----- ----- 0.645 RESID 278 (G): 1.250 ----- ----- ----- ----- 0.646 RESID 279 (M): -1.868 ----- ----- ----- ----- 0.954 RESID 280 (G): 3.941 ----- ----- ----- ----- 0.892 RESID 281 (E): 1.031 ----- ----- ----- ----- 0.466 RESID 282 (S): -0.412 ----- ----- ----- ----- -0.167 RESID 283 (N): -3.880 ----- ----- ----- ----- 0.665 RESID 285 (V): 5.057 ----- ----- ----- ----- 0.162 RESID 286 (T): -1.586 ----- ----- ----- ----- 2.117 RESID 287 (G): 2.466 ----- ----- ----- ----- -1.503 RESID 288 (N): 9.027 ----- ----- ----- ----- 1.636 RESID 289 (T): 1.050 ----- ----- ----- ----- 0.553 RESID 290 (C): -3.380 ----- ----- ----- ----- 0.058 RESID 291 (D): -0.632 ----- ----- ----- ----- 0.986 RESID 292 (N): 5.069 ----- ----- ----- ----- 0.513 RESID 293 (V): 2.226 ----- ----- ----- ----- -0.057 RESID 294 (K): 2.145 ----- ----- ----- ----- -0.071 RESID 295 (Q): 1.573 ----- ----- ----- ----- 0.051 RESID 296 (R): 1.096 ----- ----- ----- ----- -0.230 RESID 297 (A): -2.210 ----- ----- ----- ----- 0.556 RESID 298 (A): -0.601 ----- ----- ----- ----- -1.136 RESID 299 (L): 4.440 ----- ----- ----- ----- 0.584 RESID 300 (I): 1.365 ----- ----- ----- ----- -0.438 RESID 301 (D): 1.690 ----- ----- ----- ----- -0.280 RESID 302 (C): 4.078 ----- ----- ----- ----- 0.922 RESID 303 (L): -4.550 ----- ----- ----- ----- -0.244 RESID 304 (A): -0.293 ----- ----- ----- ----- -0.035 RESID 306 (D): -3.976 ----- ----- ----- ----- 0.232 RESID 307 (R): -3.446 ----- ----- ----- ----- -0.215 RESID 308 (R): 3.069 ----- ----- ----- ----- -0.686 RESID 309 (V): -1.288 ----- ----- ----- ----- 0.424 RESID 310 (E): -0.762 ----- ----- ----- ----- 1.053 RESID 311 (I): -4.410 ----- ----- ----- ----- 0.698 RESID 312 (E): -1.921 ----- ----- ----- ----- 0.194 RESID 313 (V): -0.064 ----- ----- ----- ----- 1.099 RESID 314 (K): 0.605 ----- ----- ----- ----- 0.246 RESID 315 (G): -6.437 ----- ----- ----- ----- 0.204 RESID 316 (I): 2.528 ----- ----- ----- ----- 0.791 RESID 317 (K): 5.271 ----- ----- ----- ----- -0.228 RESID 318 (D): 4.789 ----- ----- ----- ----- 0.175 RESID 319 (V): 3.896 ----- ----- ----- ----- 0.099 RESID 320 (V): 0.288 ----- ----- ----- ----- 0.139 RESID 321 (T): -0.391 ----- ----- ----- ----- -0.016 RESID 322 (Q): 1.277 ----- ----- ----- ----- 0.077 RESID 324 (Q): -1.278 ----- ----- ----- ----- 0.084 DATA CS_STAT_INFO N RMS: 2.786 ppm Count: 126 Average Difference: 0.107 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.599 ppm Count: 126 Average Difference: -0.179 +/- 0.574 ppm