For BMRB entry 25667: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 313 (F): C 175.149 175.149 174.515 0.634 RESID 314 (G): N 110.148 110.148 114.327 -4.179 RESID 314 (G): C 173.918 173.918 173.151 0.767 RESID 314 (G): CA 45.059 45.059 45.674 -0.615 RESID 314 (G): H 8.338 8.338 7.975 0.363 RESID 315 (A): N 123.626 123.626 126.720 -3.094 RESID 315 (A): HA 4.251 4.251 4.532 -0.281 RESID 315 (A): H 8.032 8.032 8.159 -0.127 RESID 316 (F): N 117.829 117.829 120.714 -2.885 RESID 316 (F): HA 4.463 4.463 4.564 -0.101 RESID 316 (F): C 175.568 175.568 176.001 -0.433 RESID 316 (F): H 8.286 8.286 7.895 0.391 RESID 317 (S): N 116.896 116.896 117.865 -0.969 RESID 317 (S): HA 4.441 4.441 4.036 0.405 RESID 317 (S): C 174.661 174.661 174.007 0.654 RESID 317 (S): CB 63.893 63.893 61.942 1.951 RESID 317 (S): H 8.056 8.056 8.908 -0.852 RESID 318 (I): N 121.668 121.668 125.410 -3.742 RESID 318 (I): HA 4.262 4.262 3.918 0.344 RESID 318 (I): C 175.540 175.540 174.384 1.156 RESID 318 (I): CA 61.601 61.601 61.046 0.555 RESID 318 (I): CB 39.035 39.035 37.700 1.335 RESID 318 (I): H 8.047 8.047 7.825 0.222 RESID 319 (N): N 123.549 123.549 127.224 -3.675 RESID 319 (N): HA 4.741 4.741 4.900 -0.159 RESID 319 (N): H 8.419 8.419 8.285 0.134 RESID 320 (P): C 174.975 174.975 176.759 -1.784 RESID 321 (A): N 121.415 121.415 127.019 -5.604 RESID 321 (A): HA 4.182 4.182 4.114 0.068 RESID 321 (A): CA 53.258 53.258 54.514 -1.256 RESID 321 (A): CB 18.398 18.398 18.673 -0.275 RESID 321 (A): H 8.170 8.170 8.558 -0.388 RESID 322 (M): N 118.223 118.223 115.503 2.720 RESID 322 (M): HA 4.414 4.414 4.163 0.251 RESID 322 (M): C 176.718 176.718 178.117 -1.399 RESID 322 (M): CA 56.000 56.000 58.373 -2.373 RESID 322 (M): CB 32.106 32.106 31.884 0.222 RESID 322 (M): H 8.001 8.001 8.224 -0.223 RESID 323 (M): N 120.466 120.466 118.148 2.318 RESID 323 (M): HA 4.339 4.339 4.241 0.098 RESID 323 (M): C 177.799 177.799 178.538 -0.739 RESID 323 (M): CA 56.191 56.191 56.890 -0.699 RESID 323 (M): CB 31.874 31.874 31.137 0.737 RESID 323 (M): H 8.011 8.011 7.607 0.404 RESID 324 (A): N 123.816 123.816 121.387 2.429 RESID 324 (A): HA 4.257 4.257 4.065 0.192 RESID 324 (A): H 8.183 8.183 7.804 0.379 RESID 325 (A): C 174.696 174.696 179.415 -4.719 RESID 325 (A): CA 53.257 53.257 54.811 -1.554 RESID 325 (A): CB 18.466 18.466 18.346 0.120 RESID 326 (A): N 122.221 122.221 119.627 2.594 RESID 326 (A): HA 4.331 4.331 4.065 0.266 RESID 326 (A): C 177.381 177.381 179.699 -2.318 RESID 326 (A): CA 52.677 52.677 54.873 -2.196 RESID 326 (A): CB 18.722 18.722 18.297 0.425 RESID 326 (A): H 8.078 8.078 7.769 0.309 RESID 327 (Q): N 118.366 118.366 117.589 0.777 RESID 327 (Q): HA 4.183 4.183 4.126 0.057 RESID 327 (Q): C 172.918 172.918 178.301 -5.383 RESID 327 (Q): CA 56.701 56.701 58.030 -1.329 RESID 327 (Q): CB 28.906 28.906 28.258 0.648 RESID 327 (Q): H 8.099 8.099 7.439 0.660 RESID 328 (A): N 123.574 123.574 120.957 2.617 RESID 328 (A): HA 4.338 4.338 4.134 0.204 RESID 328 (A): C 176.126 176.126 178.756 -2.630 RESID 328 (A): CA 53.212 53.212 53.758 -0.546 RESID 328 (A): CB 18.520 18.520 18.231 0.289 RESID 328 (A): H 8.107 8.107 7.993 0.114 RESID 329 (A): N 121.502 121.502 122.120 -0.618 RESID 329 (A): HA 4.199 4.199 4.172 0.027 RESID 329 (A): CA 52.809 52.809 54.403 -1.594 RESID 329 (A): CB 18.545 18.545 18.373 0.172 RESID 329 (A): H 7.985 7.985 7.414 0.571 RESID 330 (L): N 120.175 120.175 117.816 2.359 RESID 330 (L): HA 4.258 4.258 4.177 0.081 RESID 330 (L): C 178.078 178.078 177.995 0.083 RESID 330 (L): CA 56.445 56.445 55.934 0.511 RESID 330 (L): CB 41.810 41.810 41.205 0.605 RESID 330 (L): H 7.900 7.900 7.639 0.261 RESID 331 (Q): N 120.194 120.194 115.153 5.041 RESID 331 (Q): HA 4.071 4.071 3.796 0.275 RESID 331 (Q): CA 56.131 56.131 57.573 -1.442 RESID 331 (Q): CB 29.094 29.094 27.248 1.846 RESID 331 (Q): H 8.310 8.310 7.667 0.643 RESID 332 (S): N 115.944 115.944 115.302 0.642 RESID 332 (S): HA 4.421 4.421 3.843 0.578 RESID 332 (S): H 8.245 8.245 8.281 -0.036 RESID 333 (S): N 117.327 117.327 115.865 1.462 RESID 333 (S): C 174.661 174.661 174.169 0.492 RESID 333 (S): H 8.143 8.143 8.034 0.109 RESID 334 (W): N 123.002 123.002 126.763 -3.761 RESID 334 (W): HA 4.646 4.646 4.933 -0.287 RESID 334 (W): C 176.928 176.928 175.047 1.881 RESID 334 (W): CA 56.099 56.099 56.774 -0.675 RESID 334 (W): CB 31.916 31.916 30.894 1.022 RESID 334 (W): H 8.092 8.092 8.625 -0.533 RESID 335 (D): N 119.016 119.016 121.949 -2.933 RESID 335 (D): HA 4.416 4.416 4.686 -0.270 RESID 335 (D): C 176.300 176.300 175.975 0.325 RESID 335 (D): CA 54.354 54.354 54.968 -0.614 RESID 335 (D): CB 40.572 40.572 41.676 -1.104 RESID 335 (D): H 8.205 8.205 8.755 -0.550 RESID 336 (M): N 120.419 120.419 119.017 1.402 RESID 336 (M): HA 3.988 3.988 4.579 -0.591 RESID 336 (M): C 175.707 175.707 175.930 -0.223 RESID 336 (M): CA 55.159 55.159 56.227 -1.068 RESID 336 (M): CB 31.874 31.874 33.576 -1.702 RESID 336 (M): H 8.063 8.063 8.068 -0.005 RESID 337 (M): N 119.862 119.862 119.975 -0.113 RESID 337 (M): HA 4.678 4.678 4.594 0.084 RESID 337 (M): C 177.451 177.451 176.300 1.151 RESID 337 (M): CA 56.106 56.106 55.664 0.442 RESID 337 (M): CB 32.013 32.013 32.951 -0.938 RESID 337 (M): H 8.346 8.346 8.288 0.058 RESID 338 (G): N 109.026 109.026 107.982 1.044 RESID 338 (G): C 174.731 174.731 174.772 -0.041 RESID 338 (G): CA 45.575 45.575 44.973 0.602 RESID 338 (G): H 8.254 8.254 8.596 -0.342 RESID 339 (M): N 120.118 120.118 124.989 -4.871 RESID 339 (M): HA 4.410 4.410 4.023 0.387 RESID 339 (M): C 176.753 176.753 177.489 -0.736 RESID 339 (M): CA 56.247 56.247 58.650 -2.403 RESID 339 (M): CB 31.844 31.844 32.416 -0.573 RESID 339 (M): H 8.068 8.068 8.278 -0.210 RESID 340 (L): N 122.097 122.097 119.210 2.887 RESID 340 (L): HA 4.323 4.323 3.937 0.386 RESID 340 (L): CA 55.336 55.336 56.944 -1.608 RESID 340 (L): CB 41.950 41.950 39.435 2.515 RESID 340 (L): H 8.177 8.177 7.585 0.592 RESID 341 (A): N 123.844 123.844 119.945 3.899 RESID 341 (A): HA 4.334 4.334 4.132 0.202 RESID 341 (A): C 178.324 178.324 179.149 -0.825 RESID 341 (A): CA 53.129 53.129 54.310 -1.181 RESID 341 (A): CB 18.659 18.659 18.529 0.130 RESID 341 (A): H 8.180 8.180 7.541 0.639 RESID 342 (S): N 113.799 113.799 112.700 1.099 RESID 342 (S): HA 4.395 4.395 4.559 -0.164 RESID 342 (S): C 174.975 174.975 176.427 -1.452 RESID 342 (S): CA 58.511 58.511 59.354 -0.843 RESID 342 (S): CB 63.372 63.372 63.964 -0.592 RESID 342 (S): H 8.096 8.096 7.855 0.241 RESID 343 (Q): N 121.045 121.045 120.593 0.452 RESID 343 (Q): HA 4.515 4.515 4.141 0.374 RESID 343 (Q): C 176.230 176.230 176.836 -0.606 RESID 343 (Q): CA 55.882 55.882 57.895 -2.013 RESID 343 (Q): CB 29.175 29.175 28.698 0.477 RESID 343 (Q): H 8.219 8.219 7.655 0.564 RESID 344 (Q): N 120.302 120.302 115.038 5.264 RESID 344 (Q): HA 4.398 4.398 4.195 0.203 RESID 344 (Q): CA 55.771 55.771 56.133 -0.362 RESID 344 (Q): CB 29.284 29.284 28.764 0.520 RESID 344 (Q): H 8.238 8.238 7.620 0.618 RESID 345 (N): N 119.326 119.326 119.974 -0.648 RESID 345 (N): HA 4.694 4.694 4.809 -0.115 RESID 345 (N): C 175.289 175.289 174.289 1.000 RESID 345 (N): CA 53.413 53.413 52.312 1.101 RESID 345 (N): CB 38.461 38.461 37.681 0.780 RESID 345 (N): H 8.408 8.408 7.537 0.871 RESID 346 (Q): N 120.640 120.640 123.451 -2.811 RESID 346 (Q): HA 4.057 4.057 4.432 -0.375 RESID 346 (Q): C 176.009 176.009 175.441 0.568 RESID 346 (Q): CA 55.671 55.671 56.476 -0.805 RESID 346 (Q): CB 29.049 29.049 27.883 1.166 RESID 346 (Q): H 8.366 8.366 8.220 0.146 RESID 347 (S): N 116.808 116.808 117.588 -0.780 RESID 347 (S): HA 4.506 4.506 4.611 -0.105 RESID 347 (S): C 174.595 174.595 173.990 0.605 RESID 347 (S): CA 58.548 58.548 57.643 0.905 RESID 347 (S): CB 64.048 64.048 63.658 0.390 RESID 347 (S): H 8.364 8.364 8.149 0.214 RESID 348 (G): N 110.627 110.627 112.107 -1.480 RESID 348 (G): H 8.221 8.221 8.254 -0.033 RESID 349 (P): C 177.497 177.497 177.015 0.482 RESID 349 (P): CA 63.262 63.262 63.909 -0.647 RESID 349 (P): CB 31.949 31.949 31.983 -0.034 RESID 350 (S): N 115.992 115.992 113.836 2.156 RESID 350 (S): C 175.193 175.193 174.183 1.010 RESID 350 (S): CA 58.568 58.568 57.866 0.702 RESID 350 (S): CB 63.900 63.900 63.600 0.300 RESID 350 (S): H 8.474 8.474 8.012 0.462 RESID 351 (G): N 110.440 110.440 110.176 0.264 RESID 351 (G): H 8.352 8.352 7.564 0.788 RESID 353 (N): CA 53.555 53.555 53.531 0.024 RESID 353 (N): CB 38.461 38.461 37.873 0.588 RESID 354 (Q): N 120.218 120.218 121.819 -1.601 RESID 354 (Q): HA 4.307 4.307 4.331 -0.024 RESID 354 (Q): C 175.916 175.916 175.425 0.491 RESID 354 (Q): CA 55.948 55.948 55.135 0.813 RESID 354 (Q): CB 29.163 29.163 27.582 1.581 RESID 354 (Q): H 8.388 8.388 7.967 0.421 RESID 355 (N): N 119.285 119.285 119.599 -0.314 RESID 355 (N): HA 4.697 4.697 4.708 -0.011 RESID 355 (N): C 175.114 175.114 175.207 -0.093 RESID 355 (N): CA 53.239 53.239 53.497 -0.258 RESID 355 (N): CB 38.581 38.581 39.122 -0.541 RESID 355 (N): H 8.457 8.457 7.737 0.720 RESID 356 (Q): N 119.185 119.185 121.118 -1.933 RESID 356 (Q): HA 4.776 4.776 4.243 0.533 RESID 356 (Q): C 176.405 176.405 176.475 -0.070 RESID 356 (Q): CA 55.865 55.865 55.989 -0.124 RESID 356 (Q): CB 29.239 29.239 27.770 1.469 RESID 356 (Q): H 8.469 8.469 8.664 -0.195 RESID 357 (G): N 109.452 109.452 114.673 -5.221 RESID 357 (G): C 173.923 173.923 173.312 0.611 RESID 357 (G): CA 45.488 45.488 45.138 0.350 RESID 357 (G): H 8.424 8.424 8.238 0.186 RESID 358 (N): N 118.477 118.477 118.684 -0.207 RESID 358 (N): HA 4.736 4.736 4.688 0.048 RESID 358 (N): C 175.184 175.184 175.731 -0.547 RESID 358 (N): CA 53.406 53.406 52.972 0.434 RESID 358 (N): CB 38.470 38.470 39.728 -1.258 RESID 358 (N): H 8.295 8.295 8.463 -0.168 RESID 359 (M): N 120.987 120.987 121.275 -0.288 RESID 359 (M): HA 4.482 4.482 4.568 -0.086 RESID 359 (M): C 175.289 175.289 176.210 -0.921 RESID 359 (M): CA 55.358 55.358 56.295 -0.937 RESID 359 (M): CB 33.212 33.212 31.058 2.154 RESID 359 (M): H 8.349 8.349 8.337 0.012 N HA C CA CB H RESID 314 (G): -4.179 ----- 0.767 -0.615 ----- 0.363 RESID 315 (A): -3.094 -0.281 ----- ----- ----- -0.127 RESID 316 (F): -2.885 -0.101 -0.433 ----- ----- 0.391 RESID 317 (S): -0.969 0.405 0.654 ----- 1.951 -0.852 RESID 318 (I): -3.742 0.344 1.156 0.555 1.335 0.222 RESID 319 (N): -3.675 -0.159 ----- ----- ----- 0.134 RESID 320 (P): ----- ----- -1.784 ----- ----- ----- RESID 321 (A): -5.604 0.068 ----- -1.256 -0.275 -0.388 RESID 322 (M): 2.720 0.251 -1.399 -2.373 0.222 -0.223 RESID 323 (M): 2.318 0.098 -0.739 -0.699 0.737 0.404 RESID 324 (A): 2.429 0.192 ----- ----- ----- 0.379 RESID 325 (A): ----- ----- -4.719 -1.554 0.120 ----- RESID 326 (A): 2.594 0.266 -2.318 -2.196 0.425 0.309 RESID 327 (Q): 0.777 0.057 -5.383 -1.329 0.648 0.660 RESID 328 (A): 2.617 0.204 -2.630 -0.546 0.289 0.114 RESID 329 (A): -0.618 0.027 ----- -1.594 0.172 0.571 RESID 330 (L): 2.359 0.081 0.083 0.511 0.605 0.261 RESID 331 (Q): 5.041 0.275 ----- -1.442 1.846 0.643 RESID 332 (S): 0.642 0.578 ----- ----- ----- -0.036 RESID 333 (S): 1.462 ----- 0.492 ----- ----- 0.109 RESID 334 (W): -3.761 -0.287 1.881 -0.675 1.022 -0.533 RESID 335 (D): -2.933 -0.270 0.325 -0.614 -1.104 -0.550 RESID 336 (M): 1.402 -0.591 -0.223 -1.068 -1.702 -0.005 RESID 337 (M): -0.113 0.084 1.151 0.442 -0.938 0.058 RESID 338 (G): 1.044 ----- -0.041 0.602 ----- -0.342 RESID 339 (M): -4.871 0.387 -0.736 -2.403 -0.573 -0.210 RESID 340 (L): 2.887 0.386 ----- -1.608 2.515 0.592 RESID 341 (A): 3.899 0.202 -0.825 -1.181 0.130 0.639 RESID 342 (S): 1.099 -0.164 -1.452 -0.843 -0.592 0.241 RESID 343 (Q): 0.452 0.374 -0.606 -2.013 0.477 0.564 RESID 344 (Q): 5.264 0.203 ----- -0.362 0.520 0.618 RESID 345 (N): -0.648 -0.115 1.000 1.101 0.780 0.871 RESID 346 (Q): -2.811 -0.375 0.568 -0.805 1.166 0.146 RESID 347 (S): -0.780 -0.105 0.605 0.905 0.390 0.214 RESID 348 (G): -1.480 ----- ----- ----- ----- -0.033 RESID 349 (P): ----- ----- 0.482 -0.647 -0.034 ----- RESID 350 (S): 2.156 ----- 1.010 0.702 0.300 0.462 RESID 351 (G): 0.264 ----- ----- ----- ----- 0.788 RESID 353 (N): ----- ----- ----- 0.024 0.588 ----- RESID 354 (Q): -1.601 -0.024 0.491 0.813 1.581 0.421 RESID 355 (N): -0.314 -0.011 -0.093 -0.258 -0.541 0.720 RESID 356 (Q): -1.933 0.533 -0.070 -0.124 1.469 -0.195 RESID 357 (G): -5.221 ----- 0.611 0.350 ----- 0.186 RESID 358 (N): -0.207 0.048 -0.547 0.434 -1.258 -0.168 RESID 359 (M): -0.288 -0.086 -0.921 -0.937 2.154 0.012 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 41 Average Difference: 0.251 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 41 Average Difference: -0.124 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.589 ppm Count: 34 Average Difference: 0.383 +/- 1.565 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 35 Average Difference: 0.592 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 33 Average Difference: -0.437 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 41 Average Difference: -0.181 +/- 0.398 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 313 (F): C 175.149 175.149 176.610 -1.461 RESID 314 (G): N 110.148 110.148 109.488 0.660 RESID 314 (G): C 173.918 173.918 173.878 0.040 RESID 314 (G): CA 45.059 45.059 44.161 0.898 RESID 314 (G): H 8.338 8.338 8.176 0.162 RESID 315 (A): N 123.626 123.626 124.179 -0.553 RESID 315 (A): HA 4.251 4.251 4.438 -0.187 RESID 315 (A): H 8.032 8.032 7.837 0.195 RESID 316 (F): N 117.829 117.829 122.234 -4.405 RESID 316 (F): HA 4.463 4.463 4.447 0.016 RESID 316 (F): C 175.568 175.568 176.307 -0.739 RESID 316 (F): H 8.286 8.286 7.691 0.595 RESID 317 (S): N 116.896 116.896 122.301 -5.405 RESID 317 (S): HA 4.441 4.441 4.599 -0.158 RESID 317 (S): C 174.661 174.661 174.592 0.069 RESID 317 (S): CB 63.893 63.893 61.829 2.064 RESID 317 (S): H 8.056 8.056 8.741 -0.685 RESID 318 (I): N 121.668 121.668 120.795 0.873 RESID 318 (I): HA 4.262 4.262 4.063 0.199 RESID 318 (I): C 175.540 175.540 176.432 -0.892 RESID 318 (I): CA 61.601 61.601 61.857 -0.256 RESID 318 (I): CB 39.035 39.035 37.738 1.297 RESID 318 (I): H 8.047 8.047 7.859 0.188 RESID 319 (N): N 123.549 123.549 120.408 3.141 RESID 319 (N): HA 4.741 4.741 5.083 -0.342 RESID 319 (N): H 8.419 8.419 7.936 0.483 RESID 320 (P): C 174.975 174.975 176.677 -1.702 RESID 321 (A): N 121.415 121.415 127.137 -5.722 RESID 321 (A): HA 4.182 4.182 4.211 -0.029 RESID 321 (A): CA 53.258 53.258 54.822 -1.564 RESID 321 (A): CB 18.398 18.398 18.833 -0.435 RESID 321 (A): H 8.170 8.170 8.587 -0.417 RESID 322 (M): N 118.223 118.223 117.425 0.798 RESID 322 (M): HA 4.414 4.414 4.160 0.254 RESID 322 (M): C 176.718 176.718 178.334 -1.616 RESID 322 (M): CA 56.000 56.000 58.471 -2.471 RESID 322 (M): CB 32.106 32.106 32.168 -0.062 RESID 322 (M): H 8.001 8.001 8.391 -0.390 RESID 323 (M): N 120.466 120.466 118.590 1.876 RESID 323 (M): HA 4.339 4.339 4.168 0.171 RESID 323 (M): C 177.799 177.799 177.889 -0.090 RESID 323 (M): CA 56.191 56.191 59.058 -2.867 RESID 323 (M): CB 31.874 31.874 32.100 -0.226 RESID 323 (M): H 8.011 8.011 7.679 0.332 RESID 324 (A): N 123.816 123.816 121.184 2.632 RESID 324 (A): HA 4.257 4.257 4.221 0.036 RESID 324 (A): H 8.183 8.183 7.733 0.450 RESID 325 (A): C 174.696 174.696 179.348 -4.652 RESID 325 (A): CA 53.257 53.257 54.801 -1.544 RESID 325 (A): CB 18.466 18.466 18.408 0.058 RESID 326 (A): N 122.221 122.221 118.672 3.549 RESID 326 (A): HA 4.331 4.331 4.110 0.221 RESID 326 (A): C 177.381 177.381 179.954 -2.573 RESID 326 (A): CA 52.677 52.677 54.663 -1.986 RESID 326 (A): CB 18.722 18.722 18.372 0.350 RESID 326 (A): H 8.078 8.078 8.256 -0.178 RESID 327 (Q): N 118.366 118.366 117.895 0.471 RESID 327 (Q): HA 4.183 4.183 4.215 -0.032 RESID 327 (Q): C 172.918 172.918 177.746 -4.828 RESID 327 (Q): CA 56.701 56.701 57.976 -1.275 RESID 327 (Q): CB 28.906 28.906 29.259 -0.353 RESID 327 (Q): H 8.099 8.099 7.589 0.510 RESID 328 (A): N 123.574 123.574 121.936 1.638 RESID 328 (A): HA 4.338 4.338 4.774 -0.436 RESID 328 (A): C 176.126 176.126 179.205 -3.079 RESID 328 (A): CA 53.212 53.212 54.147 -0.935 RESID 328 (A): CB 18.520 18.520 18.815 -0.295 RESID 328 (A): H 8.107 8.107 7.769 0.338 RESID 329 (A): N 121.502 121.502 120.855 0.647 RESID 329 (A): HA 4.199 4.199 4.150 0.049 RESID 329 (A): CA 52.809 52.809 54.386 -1.577 RESID 329 (A): CB 18.545 18.545 18.675 -0.130 RESID 329 (A): H 7.985 7.985 8.371 -0.386 RESID 330 (L): N 120.175 120.175 117.617 2.558 RESID 330 (L): HA 4.258 4.258 4.149 0.109 RESID 330 (L): C 178.078 178.078 177.817 0.261 RESID 330 (L): CA 56.445 56.445 56.889 -0.444 RESID 330 (L): CB 41.810 41.810 42.550 -0.740 RESID 330 (L): H 7.900 7.900 7.688 0.212 RESID 331 (Q): N 120.194 120.194 114.840 5.354 RESID 331 (Q): HA 4.071 4.071 4.294 -0.223 RESID 331 (Q): CA 56.131 56.131 56.202 -0.071 RESID 331 (Q): CB 29.094 29.094 30.032 -0.938 RESID 331 (Q): H 8.310 8.310 7.803 0.507 RESID 332 (S): N 115.944 115.944 119.303 -3.359 RESID 332 (S): HA 4.421 4.421 4.565 -0.144 RESID 332 (S): H 8.245 8.245 8.172 0.073 RESID 333 (S): N 117.327 117.327 121.246 -3.919 RESID 333 (S): C 174.661 174.661 174.274 0.387 RESID 333 (S): H 8.143 8.143 8.311 -0.168 RESID 334 (W): N 123.002 123.002 124.967 -1.965 RESID 334 (W): HA 4.646 4.646 5.055 -0.409 RESID 334 (W): C 176.928 176.928 174.541 2.387 RESID 334 (W): CA 56.099 56.099 55.667 0.432 RESID 334 (W): CB 31.916 31.916 30.732 1.184 RESID 334 (W): H 8.092 8.092 8.219 -0.127 RESID 335 (D): N 119.016 119.016 121.642 -2.626 RESID 335 (D): HA 4.416 4.416 4.584 -0.168 RESID 335 (D): C 176.300 176.300 175.763 0.537 RESID 335 (D): CA 54.354 54.354 55.508 -1.154 RESID 335 (D): CB 40.572 40.572 42.550 -1.978 RESID 335 (D): H 8.205 8.205 8.779 -0.574 RESID 336 (M): N 120.419 120.419 118.978 1.441 RESID 336 (M): HA 3.988 3.988 4.796 -0.808 RESID 336 (M): C 175.707 175.707 176.025 -0.318 RESID 336 (M): CA 55.159 55.159 56.315 -1.156 RESID 336 (M): CB 31.874 31.874 33.836 -1.962 RESID 336 (M): H 8.063 8.063 7.674 0.389 RESID 337 (M): N 119.862 119.862 118.515 1.347 RESID 337 (M): HA 4.678 4.678 4.676 0.002 RESID 337 (M): C 177.451 177.451 177.380 0.071 RESID 337 (M): CA 56.106 56.106 55.389 0.717 RESID 337 (M): CB 32.013 32.013 32.867 -0.854 RESID 337 (M): H 8.346 8.346 8.468 -0.122 RESID 338 (G): N 109.026 109.026 107.261 1.765 RESID 338 (G): C 174.731 174.731 176.016 -1.285 RESID 338 (G): CA 45.575 45.575 46.730 -1.155 RESID 338 (G): H 8.254 8.254 8.730 -0.476 RESID 339 (M): N 120.118 120.118 120.539 -0.421 RESID 339 (M): HA 4.410 4.410 4.193 0.217 RESID 339 (M): C 176.753 176.753 177.046 -0.293 RESID 339 (M): CA 56.247 56.247 58.899 -2.652 RESID 339 (M): CB 31.844 31.844 32.323 -0.479 RESID 339 (M): H 8.068 8.068 7.657 0.411 RESID 340 (L): N 122.097 122.097 118.154 3.943 RESID 340 (L): HA 4.323 4.323 4.171 0.152 RESID 340 (L): CA 55.336 55.336 57.141 -1.805 RESID 340 (L): CB 41.950 41.950 39.999 1.951 RESID 340 (L): H 8.177 8.177 8.101 0.076 RESID 341 (A): N 123.844 123.844 118.388 5.456 RESID 341 (A): HA 4.334 4.334 4.286 0.048 RESID 341 (A): C 178.324 178.324 177.671 0.653 RESID 341 (A): CA 53.129 53.129 53.484 -0.355 RESID 341 (A): CB 18.659 18.659 19.381 -0.722 RESID 341 (A): H 8.180 8.180 7.604 0.576 RESID 342 (S): N 113.799 113.799 113.277 0.522 RESID 342 (S): HA 4.395 4.395 4.539 -0.144 RESID 342 (S): C 174.975 174.975 175.671 -0.696 RESID 342 (S): CA 58.511 58.511 59.921 -1.410 RESID 342 (S): CB 63.372 63.372 64.815 -1.443 RESID 342 (S): H 8.096 8.096 7.799 0.297 RESID 343 (Q): N 121.045 121.045 118.278 2.767 RESID 343 (Q): HA 4.515 4.515 4.437 0.078 RESID 343 (Q): C 176.230 176.230 177.284 -1.054 RESID 343 (Q): CA 55.882 55.882 56.982 -1.100 RESID 343 (Q): CB 29.175 29.175 28.903 0.272 RESID 343 (Q): H 8.219 8.219 8.269 -0.050 RESID 344 (Q): N 120.302 120.302 120.354 -0.052 RESID 344 (Q): HA 4.398 4.398 4.164 0.234 RESID 344 (Q): CA 55.771 55.771 57.070 -1.299 RESID 344 (Q): CB 29.284 29.284 29.132 0.152 RESID 344 (Q): H 8.238 8.238 8.634 -0.396 RESID 345 (N): N 119.326 119.326 113.657 5.669 RESID 345 (N): HA 4.694 4.694 4.896 -0.202 RESID 345 (N): C 175.289 175.289 174.149 1.140 RESID 345 (N): CA 53.413 53.413 51.704 1.709 RESID 345 (N): CB 38.461 38.461 40.252 -1.791 RESID 345 (N): H 8.408 8.408 7.474 0.934 RESID 346 (Q): N 120.640 120.640 117.693 2.947 RESID 346 (Q): HA 4.057 4.057 4.468 -0.411 RESID 346 (Q): C 176.009 176.009 176.049 -0.040 RESID 346 (Q): CA 55.671 55.671 56.639 -0.968 RESID 346 (Q): CB 29.049 29.049 30.193 -1.144 RESID 346 (Q): H 8.366 8.366 8.826 -0.460 RESID 347 (S): N 116.808 116.808 114.781 2.027 RESID 347 (S): HA 4.506 4.506 4.725 -0.219 RESID 347 (S): C 174.595 174.595 173.313 1.282 RESID 347 (S): CA 58.548 58.548 58.129 0.419 RESID 347 (S): CB 64.048 64.048 63.769 0.279 RESID 347 (S): H 8.364 8.364 7.896 0.468 RESID 348 (G): N 110.627 110.627 111.005 -0.378 RESID 348 (G): H 8.221 8.221 7.886 0.335 RESID 349 (P): C 177.497 177.497 176.260 1.237 RESID 349 (P): CA 63.262 63.262 63.949 -0.687 RESID 349 (P): CB 31.949 31.949 32.079 -0.130 RESID 350 (S): N 115.992 115.992 114.688 1.304 RESID 350 (S): C 175.193 175.193 174.331 0.862 RESID 350 (S): CA 58.568 58.568 58.587 -0.019 RESID 350 (S): CB 63.900 63.900 64.617 -0.717 RESID 350 (S): H 8.474 8.474 7.965 0.509 RESID 351 (G): N 110.440 110.440 111.756 -1.316 RESID 351 (G): H 8.352 8.352 8.463 -0.112 RESID 353 (N): CA 53.555 53.555 52.359 1.196 RESID 353 (N): CB 38.461 38.461 39.895 -1.433 RESID 354 (Q): N 120.218 120.218 120.733 -0.515 RESID 354 (Q): HA 4.307 4.307 4.504 -0.197 RESID 354 (Q): C 175.916 175.916 175.535 0.381 RESID 354 (Q): CA 55.948 55.948 55.738 0.210 RESID 354 (Q): CB 29.163 29.163 30.148 -0.985 RESID 354 (Q): H 8.388 8.388 8.516 -0.128 RESID 355 (N): N 119.285 119.285 120.818 -1.533 RESID 355 (N): HA 4.697 4.697 4.682 0.015 RESID 355 (N): C 175.114 175.114 175.208 -0.094 RESID 355 (N): CA 53.239 53.239 53.113 0.126 RESID 355 (N): CB 38.581 38.581 38.957 -0.376 RESID 355 (N): H 8.457 8.457 8.675 -0.218 RESID 356 (Q): N 119.185 119.185 120.280 -1.095 RESID 356 (Q): HA 4.776 4.776 4.485 0.291 RESID 356 (Q): C 176.405 176.405 175.002 1.403 RESID 356 (Q): CA 55.865 55.865 55.369 0.496 RESID 356 (Q): CB 29.239 29.239 28.131 1.108 RESID 356 (Q): H 8.469 8.469 8.019 0.450 RESID 357 (G): N 109.452 109.452 112.048 -2.596 RESID 357 (G): C 173.923 173.923 173.042 0.881 RESID 357 (G): CA 45.488 45.488 45.032 0.455 RESID 357 (G): H 8.424 8.424 7.755 0.669 RESID 358 (N): N 118.477 118.477 120.801 -2.324 RESID 358 (N): HA 4.736 4.736 4.686 0.050 RESID 358 (N): C 175.184 175.184 175.338 -0.154 RESID 358 (N): CA 53.406 53.406 52.856 0.550 RESID 358 (N): CB 38.470 38.470 37.598 0.872 RESID 358 (N): H 8.295 8.295 8.725 -0.430 RESID 359 (M): N 120.987 120.987 118.187 2.800 RESID 359 (M): HA 4.482 4.482 4.539 -0.057 RESID 359 (M): C 175.289 175.289 175.787 -0.498 RESID 359 (M): CA 55.358 55.358 55.304 0.054 RESID 359 (M): CB 33.212 33.212 32.278 0.934 RESID 359 (M): H 8.349 8.349 8.488 -0.139 N HA C CA CB H RESID 314 (G): 0.660 ----- 0.040 0.898 ----- 0.162 RESID 315 (A): -0.553 -0.187 ----- ----- ----- 0.195 RESID 316 (F): -4.405 0.016 -0.739 ----- ----- 0.595 RESID 317 (S): -5.405 -0.158 0.069 ----- 2.064 -0.685 RESID 318 (I): 0.873 0.199 -0.892 -0.256 1.297 0.188 RESID 319 (N): 3.141 -0.342 ----- ----- ----- 0.483 RESID 320 (P): ----- ----- -1.702 ----- ----- ----- RESID 321 (A): -5.722 -0.029 ----- -1.564 -0.435 -0.417 RESID 322 (M): 0.798 0.254 -1.616 -2.471 -0.062 -0.390 RESID 323 (M): 1.876 0.171 -0.090 -2.867 -0.226 0.332 RESID 324 (A): 2.632 0.036 ----- ----- ----- 0.450 RESID 325 (A): ----- ----- -4.652 -1.544 0.058 ----- RESID 326 (A): 3.549 0.221 -2.573 -1.986 0.350 -0.178 RESID 327 (Q): 0.471 -0.032 -4.828 -1.275 -0.353 0.510 RESID 328 (A): 1.638 -0.436 -3.079 -0.935 -0.295 0.338 RESID 329 (A): 0.647 0.049 ----- -1.577 -0.130 -0.386 RESID 330 (L): 2.558 0.109 0.261 -0.444 -0.740 0.212 RESID 331 (Q): 5.354 -0.223 ----- -0.071 -0.938 0.507 RESID 332 (S): -3.359 -0.144 ----- ----- ----- 0.073 RESID 333 (S): -3.919 ----- 0.387 ----- ----- -0.168 RESID 334 (W): -1.965 -0.409 2.387 0.432 1.184 -0.127 RESID 335 (D): -2.626 -0.168 0.537 -1.154 -1.978 -0.574 RESID 336 (M): 1.441 -0.808 -0.318 -1.156 -1.962 0.389 RESID 337 (M): 1.347 0.002 0.071 0.717 -0.854 -0.122 RESID 338 (G): 1.765 ----- -1.285 -1.155 ----- -0.476 RESID 339 (M): -0.421 0.217 -0.293 -2.652 -0.479 0.411 RESID 340 (L): 3.943 0.152 ----- -1.805 1.951 0.076 RESID 341 (A): 5.456 0.048 0.653 -0.355 -0.722 0.576 RESID 342 (S): 0.522 -0.144 -0.696 -1.410 -1.443 0.297 RESID 343 (Q): 2.767 0.078 -1.054 -1.100 0.272 -0.050 RESID 344 (Q): -0.052 0.234 ----- -1.299 0.152 -0.396 RESID 345 (N): 5.669 -0.202 1.140 1.709 -1.791 0.934 RESID 346 (Q): 2.947 -0.411 -0.040 -0.968 -1.144 -0.460 RESID 347 (S): 2.027 -0.219 1.282 0.419 0.279 0.468 RESID 348 (G): -0.378 ----- ----- ----- ----- 0.335 RESID 349 (P): ----- ----- 1.237 -0.687 -0.130 ----- RESID 350 (S): 1.304 ----- 0.862 -0.019 -0.717 0.509 RESID 351 (G): -1.316 ----- ----- ----- ----- -0.112 RESID 353 (N): ----- ----- ----- 1.196 -1.433 ----- RESID 354 (Q): -0.515 -0.197 0.381 0.210 -0.985 -0.128 RESID 355 (N): -1.533 0.015 -0.094 0.126 -0.376 -0.218 RESID 356 (Q): -1.095 0.291 1.403 0.496 1.108 0.450 RESID 357 (G): -2.596 ----- 0.881 0.455 ----- 0.669 RESID 358 (N): -2.324 0.050 -0.154 0.550 0.872 -0.430 RESID 359 (M): 2.800 -0.057 -0.498 0.054 0.934 -0.139 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 41 Average Difference: -0.439 +/- 2.816 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 41 Average Difference: 0.011 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.613 ppm Count: 34 Average Difference: 0.426 +/- 1.580 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 35 Average Difference: 0.614 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 33 Average Difference: 0.202 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 41 Average Difference: -0.090 +/- 0.402 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 313 (F): C 175.149 175.149 176.359 -1.210 RESID 314 (G): N 110.148 110.148 107.153 2.995 RESID 314 (G): C 173.918 173.918 173.330 0.588 RESID 314 (G): CA 45.059 45.059 45.151 -0.092 RESID 314 (G): H 8.338 8.338 7.360 0.978 RESID 315 (A): N 123.626 123.626 120.473 3.153 RESID 315 (A): HA 4.251 4.251 4.045 0.206 RESID 315 (A): H 8.032 8.032 8.188 -0.156 RESID 316 (F): N 117.829 117.829 115.377 2.452 RESID 316 (F): HA 4.463 4.463 4.179 0.284 RESID 316 (F): C 175.568 175.568 174.920 0.648 RESID 316 (F): H 8.286 8.286 7.465 0.821 RESID 317 (S): N 116.896 116.896 117.406 -0.510 RESID 317 (S): HA 4.441 4.441 4.665 -0.224 RESID 317 (S): C 174.661 174.661 173.567 1.094 RESID 317 (S): CB 63.893 63.893 63.087 0.806 RESID 317 (S): H 8.056 8.056 8.518 -0.462 RESID 318 (I): N 121.668 121.668 122.368 -0.700 RESID 318 (I): HA 4.262 4.262 4.305 -0.043 RESID 318 (I): C 175.540 175.540 175.126 0.414 RESID 318 (I): CA 61.601 61.601 61.022 0.579 RESID 318 (I): CB 39.035 39.035 38.498 0.537 RESID 318 (I): H 8.047 8.047 7.975 0.072 RESID 319 (N): N 123.549 123.549 127.439 -3.890 RESID 319 (N): HA 4.741 4.741 5.176 -0.435 RESID 319 (N): H 8.419 8.419 8.516 -0.097 RESID 320 (P): C 174.975 174.975 176.913 -1.938 RESID 321 (A): N 121.415 121.415 127.019 -5.604 RESID 321 (A): HA 4.182 4.182 4.095 0.087 RESID 321 (A): CA 53.258 53.258 54.736 -1.478 RESID 321 (A): CB 18.398 18.398 18.853 -0.455 RESID 321 (A): H 8.170 8.170 8.695 -0.525 RESID 322 (M): N 118.223 118.223 117.992 0.231 RESID 322 (M): HA 4.414 4.414 4.129 0.285 RESID 322 (M): C 176.718 176.718 178.045 -1.327 RESID 322 (M): CA 56.000 56.000 58.527 -2.527 RESID 322 (M): CB 32.106 32.106 32.463 -0.357 RESID 322 (M): H 8.001 8.001 8.338 -0.337 RESID 323 (M): N 120.466 120.466 116.845 3.621 RESID 323 (M): HA 4.339 4.339 4.236 0.103 RESID 323 (M): C 177.799 177.799 178.526 -0.727 RESID 323 (M): CA 56.191 56.191 57.631 -1.440 RESID 323 (M): CB 31.874 31.874 31.501 0.373 RESID 323 (M): H 8.011 8.011 7.630 0.381 RESID 324 (A): N 123.816 123.816 121.399 2.417 RESID 324 (A): HA 4.257 4.257 4.144 0.113 RESID 324 (A): H 8.183 8.183 7.661 0.522 RESID 325 (A): C 174.696 174.696 179.384 -4.688 RESID 325 (A): CA 53.257 53.257 54.649 -1.392 RESID 325 (A): CB 18.466 18.466 18.345 0.121 RESID 326 (A): N 122.221 122.221 119.858 2.363 RESID 326 (A): HA 4.331 4.331 4.100 0.231 RESID 326 (A): C 177.381 177.381 179.196 -1.815 RESID 326 (A): CA 52.677 52.677 54.789 -2.112 RESID 326 (A): CB 18.722 18.722 18.530 0.192 RESID 326 (A): H 8.078 8.078 7.647 0.431 RESID 327 (Q): N 118.366 118.366 116.614 1.752 RESID 327 (Q): HA 4.183 4.183 4.272 -0.089 RESID 327 (Q): C 172.918 172.918 177.974 -5.056 RESID 327 (Q): CA 56.701 56.701 57.677 -0.976 RESID 327 (Q): CB 28.906 28.906 28.878 0.028 RESID 327 (Q): H 8.099 8.099 7.606 0.493 RESID 328 (A): N 123.574 123.574 121.457 2.117 RESID 328 (A): HA 4.338 4.338 4.242 0.096 RESID 328 (A): C 176.126 176.126 177.554 -1.428 RESID 328 (A): CA 53.212 53.212 53.357 -0.145 RESID 328 (A): CB 18.520 18.520 18.491 0.029 RESID 328 (A): H 8.107 8.107 8.155 -0.048 RESID 329 (A): N 121.502 121.502 119.893 1.609 RESID 329 (A): HA 4.199 4.199 4.142 0.057 RESID 329 (A): CA 52.809 52.809 54.141 -1.332 RESID 329 (A): CB 18.545 18.545 18.601 -0.056 RESID 329 (A): H 7.985 7.985 7.538 0.447 RESID 330 (L): N 120.175 120.175 116.864 3.311 RESID 330 (L): HA 4.258 4.258 4.175 0.083 RESID 330 (L): C 178.078 178.078 177.914 0.164 RESID 330 (L): CA 56.445 56.445 56.292 0.153 RESID 330 (L): CB 41.810 41.810 42.409 -0.599 RESID 330 (L): H 7.900 7.900 7.372 0.528 RESID 331 (Q): N 120.194 120.194 116.547 3.647 RESID 331 (Q): HA 4.071 4.071 4.375 -0.304 RESID 331 (Q): CA 56.131 56.131 54.684 1.447 RESID 331 (Q): CB 29.094 29.094 28.827 0.267 RESID 331 (Q): H 8.310 8.310 7.343 0.967 RESID 332 (S): N 115.944 115.944 116.654 -0.710 RESID 332 (S): HA 4.421 4.421 3.938 0.482 RESID 332 (S): H 8.245 8.245 8.249 -0.004 RESID 333 (S): N 117.327 117.327 118.240 -0.913 RESID 333 (S): C 174.661 174.661 173.033 1.628 RESID 333 (S): H 8.143 8.143 7.668 0.475 RESID 334 (W): N 123.002 123.002 125.102 -2.100 RESID 334 (W): HA 4.646 4.646 4.781 -0.135 RESID 334 (W): C 176.928 176.928 175.725 1.203 RESID 334 (W): CA 56.099 56.099 57.150 -1.051 RESID 334 (W): CB 31.916 31.916 30.654 1.262 RESID 334 (W): H 8.092 8.092 8.377 -0.285 RESID 335 (D): N 119.016 119.016 120.345 -1.329 RESID 335 (D): HA 4.416 4.416 4.701 -0.285 RESID 335 (D): C 176.300 176.300 176.594 -0.294 RESID 335 (D): CA 54.354 54.354 55.133 -0.779 RESID 335 (D): CB 40.572 40.572 41.894 -1.321 RESID 335 (D): H 8.205 8.205 8.845 -0.640 RESID 336 (M): N 120.419 120.419 119.097 1.322 RESID 336 (M): HA 3.988 3.988 4.613 -0.625 RESID 336 (M): C 175.707 175.707 176.444 -0.737 RESID 336 (M): CA 55.159 55.159 56.602 -1.443 RESID 336 (M): CB 31.874 31.874 33.567 -1.693 RESID 336 (M): H 8.063 8.063 8.258 -0.195 RESID 337 (M): N 119.862 119.862 118.672 1.190 RESID 337 (M): HA 4.678 4.678 4.528 0.150 RESID 337 (M): C 177.451 177.451 177.249 0.202 RESID 337 (M): CA 56.106 56.106 56.155 -0.049 RESID 337 (M): CB 32.013 32.013 32.335 -0.322 RESID 337 (M): H 8.346 8.346 8.229 0.117 RESID 338 (G): N 109.026 109.026 108.738 0.288 RESID 338 (G): C 174.731 174.731 174.771 -0.040 RESID 338 (G): CA 45.575 45.575 45.230 0.345 RESID 338 (G): H 8.254 8.254 8.795 -0.541 RESID 339 (M): N 120.118 120.118 120.425 -0.307 RESID 339 (M): HA 4.410 4.410 4.393 0.017 RESID 339 (M): C 176.753 176.753 177.454 -0.701 RESID 339 (M): CA 56.247 56.247 55.088 1.159 RESID 339 (M): CB 31.844 31.844 31.850 -0.006 RESID 339 (M): H 8.068 8.068 7.922 0.146 RESID 340 (L): N 122.097 122.097 119.947 2.150 RESID 340 (L): HA 4.323 4.323 4.234 0.089 RESID 340 (L): CA 55.336 55.336 57.940 -2.604 RESID 340 (L): CB 41.950 41.950 40.493 1.457 RESID 340 (L): H 8.177 8.177 8.025 0.152 RESID 341 (A): N 123.844 123.844 120.224 3.620 RESID 341 (A): HA 4.334 4.334 4.552 -0.218 RESID 341 (A): C 178.324 178.324 179.315 -0.991 RESID 341 (A): CA 53.129 53.129 54.249 -1.120 RESID 341 (A): CB 18.659 18.659 18.558 0.101 RESID 341 (A): H 8.180 8.180 7.730 0.450 RESID 342 (S): N 113.799 113.799 112.170 1.629 RESID 342 (S): HA 4.395 4.395 4.572 -0.177 RESID 342 (S): C 174.975 174.975 174.640 0.335 RESID 342 (S): CA 58.511 58.511 59.355 -0.844 RESID 342 (S): CB 63.372 63.372 63.652 -0.280 RESID 342 (S): H 8.096 8.096 8.020 0.076 RESID 343 (Q): N 121.045 121.045 120.983 0.062 RESID 343 (Q): HA 4.515 4.515 4.320 0.195 RESID 343 (Q): C 176.230 176.230 177.932 -1.702 RESID 343 (Q): CA 55.882 55.882 57.444 -1.562 RESID 343 (Q): CB 29.175 29.175 28.934 0.241 RESID 343 (Q): H 8.219 8.219 7.366 0.853 RESID 344 (Q): N 120.302 120.302 118.048 2.254 RESID 344 (Q): HA 4.398 4.398 4.134 0.264 RESID 344 (Q): CA 55.771 55.771 57.568 -1.797 RESID 344 (Q): CB 29.284 29.284 29.387 -0.103 RESID 344 (Q): H 8.238 8.238 7.826 0.412 RESID 345 (N): N 119.326 119.326 117.546 1.780 RESID 345 (N): HA 4.694 4.694 4.841 -0.147 RESID 345 (N): C 175.289 175.289 173.471 1.818 RESID 345 (N): CA 53.413 53.413 53.138 0.275 RESID 345 (N): CB 38.461 38.461 40.008 -1.547 RESID 345 (N): H 8.408 8.408 7.875 0.533 RESID 346 (Q): N 120.640 120.640 127.062 -6.422 RESID 346 (Q): HA 4.057 4.057 4.656 -0.599 RESID 346 (Q): C 176.009 176.009 176.694 -0.685 RESID 346 (Q): CA 55.671 55.671 56.236 -0.565 RESID 346 (Q): CB 29.049 29.049 28.254 0.795 RESID 346 (Q): H 8.366 8.366 8.661 -0.295 RESID 347 (S): N 116.808 116.808 122.188 -5.380 RESID 347 (S): HA 4.506 4.506 4.565 -0.059 RESID 347 (S): C 174.595 174.595 174.490 0.105 RESID 347 (S): CA 58.548 58.548 57.869 0.679 RESID 347 (S): CB 64.048 64.048 62.383 1.665 RESID 347 (S): H 8.364 8.364 8.179 0.185 RESID 348 (G): N 110.627 110.627 110.815 -0.188 RESID 348 (G): H 8.221 8.221 7.717 0.504 RESID 349 (P): C 177.497 177.497 176.248 1.249 RESID 349 (P): CA 63.262 63.262 63.540 -0.278 RESID 349 (P): CB 31.949 31.949 32.112 -0.163 RESID 350 (S): N 115.992 115.992 115.278 0.714 RESID 350 (S): C 175.193 175.193 173.916 1.277 RESID 350 (S): CA 58.568 58.568 57.829 0.739 RESID 350 (S): CB 63.900 63.900 64.762 -0.862 RESID 350 (S): H 8.474 8.474 7.862 0.612 RESID 351 (G): N 110.440 110.440 110.336 0.104 RESID 351 (G): H 8.352 8.352 8.381 -0.029 RESID 353 (N): CA 53.555 53.555 54.469 -0.914 RESID 353 (N): CB 38.461 38.461 38.974 -0.513 RESID 354 (Q): N 120.218 120.218 117.523 2.695 RESID 354 (Q): HA 4.307 4.307 4.461 -0.154 RESID 354 (Q): C 175.916 175.916 174.004 1.912 RESID 354 (Q): CA 55.948 55.948 55.471 0.478 RESID 354 (Q): CB 29.163 29.163 30.517 -1.354 RESID 354 (Q): H 8.388 8.388 7.648 0.740 RESID 355 (N): N 119.285 119.285 122.380 -3.095 RESID 355 (N): HA 4.697 4.697 4.708 -0.011 RESID 355 (N): C 175.114 175.114 175.057 0.057 RESID 355 (N): CA 53.239 53.239 52.987 0.252 RESID 355 (N): CB 38.581 38.581 38.302 0.279 RESID 355 (N): H 8.457 8.457 8.574 -0.117 RESID 356 (Q): N 119.185 119.185 121.071 -1.886 RESID 356 (Q): HA 4.776 4.776 4.101 0.675 RESID 356 (Q): C 176.405 176.405 174.800 1.605 RESID 356 (Q): CA 55.865 55.865 56.308 -0.443 RESID 356 (Q): CB 29.239 29.239 28.161 1.078 RESID 356 (Q): H 8.469 8.469 8.571 -0.102 RESID 357 (G): N 109.452 109.452 110.803 -1.351 RESID 357 (G): C 173.923 173.923 173.246 0.677 RESID 357 (G): CA 45.488 45.488 45.013 0.475 RESID 357 (G): H 8.424 8.424 8.433 -0.009 RESID 358 (N): N 118.477 118.477 118.315 0.162 RESID 358 (N): HA 4.736 4.736 4.899 -0.163 RESID 358 (N): C 175.184 175.184 173.942 1.242 RESID 358 (N): CA 53.406 53.406 52.513 0.893 RESID 358 (N): CB 38.470 38.470 41.182 -2.712 RESID 358 (N): H 8.295 8.295 8.455 -0.160 RESID 359 (M): N 120.987 120.987 120.048 0.939 RESID 359 (M): HA 4.482 4.482 4.790 -0.308 RESID 359 (M): C 175.289 175.289 175.575 -0.286 RESID 359 (M): CA 55.358 55.358 55.054 0.304 RESID 359 (M): CB 33.212 33.212 33.537 -0.325 RESID 359 (M): H 8.349 8.349 8.565 -0.216 N HA C CA CB H RESID 314 (G): 2.995 ----- 0.588 -0.092 ----- 0.978 RESID 315 (A): 3.153 0.206 ----- ----- ----- -0.156 RESID 316 (F): 2.452 0.284 0.648 ----- ----- 0.821 RESID 317 (S): -0.510 -0.224 1.094 ----- 0.806 -0.462 RESID 318 (I): -0.700 -0.043 0.414 0.579 0.537 0.072 RESID 319 (N): -3.890 -0.435 ----- ----- ----- -0.097 RESID 320 (P): ----- ----- -1.938 ----- ----- ----- RESID 321 (A): -5.604 0.087 ----- -1.478 -0.455 -0.525 RESID 322 (M): 0.231 0.285 -1.327 -2.527 -0.357 -0.337 RESID 323 (M): 3.621 0.103 -0.727 -1.440 0.373 0.381 RESID 324 (A): 2.417 0.113 ----- ----- ----- 0.522 RESID 325 (A): ----- ----- -4.688 -1.392 0.121 ----- RESID 326 (A): 2.363 0.231 -1.815 -2.112 0.192 0.431 RESID 327 (Q): 1.752 -0.089 -5.056 -0.976 0.028 0.493 RESID 328 (A): 2.117 0.096 -1.428 -0.145 0.029 -0.048 RESID 329 (A): 1.609 0.057 ----- -1.332 -0.056 0.447 RESID 330 (L): 3.311 0.083 0.164 0.153 -0.599 0.528 RESID 331 (Q): 3.647 -0.304 ----- 1.447 0.267 0.967 RESID 332 (S): -0.710 0.482 ----- ----- ----- -0.004 RESID 333 (S): -0.913 ----- 1.628 ----- ----- 0.475 RESID 334 (W): -2.100 -0.135 1.203 -1.051 1.262 -0.285 RESID 335 (D): -1.329 -0.285 -0.294 -0.779 -1.321 -0.640 RESID 336 (M): 1.322 -0.625 -0.737 -1.443 -1.693 -0.195 RESID 337 (M): 1.190 0.150 0.202 -0.049 -0.322 0.117 RESID 338 (G): 0.288 ----- -0.040 0.345 ----- -0.541 RESID 339 (M): -0.307 0.017 -0.701 1.159 -0.006 0.146 RESID 340 (L): 2.150 0.089 ----- -2.604 1.457 0.152 RESID 341 (A): 3.620 -0.218 -0.991 -1.120 0.101 0.450 RESID 342 (S): 1.629 -0.177 0.335 -0.844 -0.280 0.076 RESID 343 (Q): 0.062 0.195 -1.702 -1.562 0.241 0.853 RESID 344 (Q): 2.254 0.264 ----- -1.797 -0.103 0.412 RESID 345 (N): 1.780 -0.147 1.818 0.275 -1.547 0.533 RESID 346 (Q): -6.422 -0.599 -0.685 -0.565 0.795 -0.295 RESID 347 (S): -5.380 -0.059 0.105 0.679 1.665 0.185 RESID 348 (G): -0.188 ----- ----- ----- ----- 0.504 RESID 349 (P): ----- ----- 1.249 -0.278 -0.163 ----- RESID 350 (S): 0.714 ----- 1.277 0.739 -0.862 0.612 RESID 351 (G): 0.104 ----- ----- ----- ----- -0.029 RESID 353 (N): ----- ----- ----- -0.914 -0.513 ----- RESID 354 (Q): 2.695 -0.154 1.912 0.478 -1.354 0.740 RESID 355 (N): -3.095 -0.011 0.057 0.252 0.279 -0.117 RESID 356 (Q): -1.886 0.675 1.605 -0.443 1.078 -0.102 RESID 357 (G): -1.351 ----- 0.677 0.475 ----- -0.009 RESID 358 (N): 0.162 -0.163 1.242 0.893 -2.712 -0.160 RESID 359 (M): 0.939 -0.308 -0.286 0.304 -0.325 -0.216 DATA CS_STAT_INFO N RMS: 2.540 ppm Count: 41 Average Difference: -0.346 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 41 Average Difference: 0.012 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.600 ppm Count: 34 Average Difference: 0.218 +/- 1.609 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 35 Average Difference: 0.490 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 33 Average Difference: 0.104 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 41 Average Difference: -0.163 +/- 0.428 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 313 (F): C 175.149 175.149 175.062 0.087 RESID 314 (G): N 110.148 110.148 106.315 3.833 RESID 314 (G): C 173.918 173.918 174.243 -0.325 RESID 314 (G): CA 45.059 45.059 44.196 0.863 RESID 314 (G): H 8.338 8.338 7.815 0.523 RESID 315 (A): N 123.626 123.626 120.813 2.813 RESID 315 (A): HA 4.251 4.251 4.018 0.233 RESID 315 (A): H 8.032 8.032 8.580 -0.548 RESID 316 (F): N 117.829 117.829 119.650 -1.821 RESID 316 (F): HA 4.463 4.463 4.568 -0.105 RESID 316 (F): C 175.568 175.568 175.025 0.543 RESID 316 (F): H 8.286 8.286 7.921 0.365 RESID 317 (S): N 116.896 116.896 116.897 -0.001 RESID 317 (S): HA 4.441 4.441 4.218 0.223 RESID 317 (S): C 174.661 174.661 173.578 1.083 RESID 317 (S): CB 63.893 63.893 62.696 1.197 RESID 317 (S): H 8.056 8.056 8.592 -0.536 RESID 318 (I): N 121.668 121.668 121.496 0.172 RESID 318 (I): HA 4.262 4.262 4.229 0.033 RESID 318 (I): C 175.540 175.540 175.173 0.367 RESID 318 (I): CA 61.601 61.601 60.809 0.792 RESID 318 (I): CB 39.035 39.035 38.248 0.787 RESID 318 (I): H 8.047 8.047 8.264 -0.217 RESID 319 (N): N 123.549 123.549 128.247 -4.698 RESID 319 (N): HA 4.741 4.741 5.045 -0.304 RESID 319 (N): H 8.419 8.419 8.514 -0.095 RESID 320 (P): C 174.975 174.975 176.640 -1.665 RESID 321 (A): N 121.415 121.415 127.209 -5.794 RESID 321 (A): HA 4.182 4.182 4.209 -0.027 RESID 321 (A): CA 53.258 53.258 54.364 -1.105 RESID 321 (A): CB 18.398 18.398 18.786 -0.388 RESID 321 (A): H 8.170 8.170 8.610 -0.440 RESID 322 (M): N 118.223 118.223 119.120 -0.897 RESID 322 (M): HA 4.414 4.414 4.176 0.238 RESID 322 (M): C 176.718 176.718 177.245 -0.527 RESID 322 (M): CA 56.000 56.000 58.236 -2.236 RESID 322 (M): CB 32.106 32.106 32.284 -0.178 RESID 322 (M): H 8.001 8.001 8.265 -0.264 RESID 323 (M): N 120.466 120.466 116.697 3.769 RESID 323 (M): HA 4.339 4.339 4.242 0.097 RESID 323 (M): C 177.799 177.799 177.588 0.211 RESID 323 (M): CA 56.191 56.191 58.125 -1.934 RESID 323 (M): CB 31.874 31.874 32.010 -0.136 RESID 323 (M): H 8.011 8.011 7.618 0.393 RESID 324 (A): N 123.816 123.816 121.428 2.388 RESID 324 (A): HA 4.257 4.257 4.077 0.180 RESID 324 (A): H 8.183 8.183 7.867 0.316 RESID 325 (A): C 174.696 174.696 179.437 -4.741 RESID 325 (A): CA 53.257 53.257 54.634 -1.377 RESID 325 (A): CB 18.466 18.466 18.412 0.054 RESID 326 (A): N 122.221 122.221 119.766 2.455 RESID 326 (A): HA 4.331 4.331 4.106 0.225 RESID 326 (A): C 177.381 177.381 179.309 -1.928 RESID 326 (A): CA 52.677 52.677 54.246 -1.569 RESID 326 (A): CB 18.722 18.722 18.254 0.468 RESID 326 (A): H 8.078 8.078 7.583 0.495 RESID 327 (Q): N 118.366 118.366 118.720 -0.354 RESID 327 (Q): HA 4.183 4.183 4.169 0.014 RESID 327 (Q): C 172.918 172.918 177.950 -5.032 RESID 327 (Q): CA 56.701 56.701 58.244 -1.543 RESID 327 (Q): CB 28.906 28.906 28.830 0.076 RESID 327 (Q): H 8.099 8.099 7.756 0.343 RESID 328 (A): N 123.574 123.574 121.104 2.470 RESID 328 (A): HA 4.338 4.338 4.344 -0.006 RESID 328 (A): C 176.126 176.126 179.159 -3.033 RESID 328 (A): CA 53.212 53.212 53.902 -0.690 RESID 328 (A): CB 18.520 18.520 18.571 -0.051 RESID 328 (A): H 8.107 8.107 7.726 0.381 RESID 329 (A): N 121.502 121.502 121.697 -0.195 RESID 329 (A): HA 4.199 4.199 4.162 0.037 RESID 329 (A): CA 52.809 52.809 54.192 -1.383 RESID 329 (A): CB 18.545 18.545 18.426 0.119 RESID 329 (A): H 7.985 7.985 7.453 0.532 RESID 330 (L): N 120.175 120.175 117.161 3.014 RESID 330 (L): HA 4.258 4.258 4.110 0.148 RESID 330 (L): C 178.078 178.078 177.603 0.475 RESID 330 (L): CA 56.445 56.445 55.618 0.827 RESID 330 (L): CB 41.810 41.810 41.683 0.127 RESID 330 (L): H 7.900 7.900 7.479 0.421 RESID 331 (Q): N 120.194 120.194 118.282 1.912 RESID 331 (Q): HA 4.071 4.071 4.309 -0.237 RESID 331 (Q): CA 56.131 56.131 55.936 0.195 RESID 331 (Q): CB 29.094 29.094 29.353 -0.259 RESID 331 (Q): H 8.310 8.310 7.357 0.953 RESID 332 (S): N 115.944 115.944 116.490 -0.546 RESID 332 (S): HA 4.421 4.421 4.374 0.047 RESID 332 (S): H 8.245 8.245 8.655 -0.410 RESID 333 (S): N 117.327 117.327 117.692 -0.365 RESID 333 (S): C 174.661 174.661 173.762 0.899 RESID 333 (S): H 8.143 8.143 7.951 0.192 RESID 334 (W): N 123.002 123.002 125.966 -2.964 RESID 334 (W): HA 4.646 4.646 4.944 -0.298 RESID 334 (W): C 176.928 176.928 174.654 2.274 RESID 334 (W): CA 56.099 56.099 56.217 -0.118 RESID 334 (W): CB 31.916 31.916 30.237 1.679 RESID 334 (W): H 8.092 8.092 8.335 -0.243 RESID 335 (D): N 119.016 119.016 122.380 -3.364 RESID 335 (D): HA 4.416 4.416 4.303 0.113 RESID 335 (D): C 176.300 176.300 175.737 0.563 RESID 335 (D): CA 54.354 54.354 54.964 -0.610 RESID 335 (D): CB 40.572 40.572 41.814 -1.242 RESID 335 (D): H 8.205 8.205 8.559 -0.354 RESID 336 (M): N 120.419 120.419 117.645 2.774 RESID 336 (M): HA 3.988 3.988 4.691 -0.703 RESID 336 (M): C 175.707 175.707 175.516 0.191 RESID 336 (M): CA 55.159 55.159 56.556 -1.397 RESID 336 (M): CB 31.874 31.874 33.445 -1.571 RESID 336 (M): H 8.063 8.063 7.957 0.106 RESID 337 (M): N 119.862 119.862 119.044 0.818 RESID 337 (M): HA 4.678 4.678 4.599 0.079 RESID 337 (M): C 177.451 177.451 177.000 0.451 RESID 337 (M): CA 56.106 56.106 55.621 0.485 RESID 337 (M): CB 32.013 32.013 32.137 -0.124 RESID 337 (M): H 8.346 8.346 8.374 -0.028 RESID 338 (G): N 109.026 109.026 106.293 2.733 RESID 338 (G): C 174.731 174.731 175.167 -0.436 RESID 338 (G): CA 45.575 45.575 44.996 0.579 RESID 338 (G): H 8.254 8.254 8.770 -0.516 RESID 339 (M): N 120.118 120.118 121.004 -0.886 RESID 339 (M): HA 4.410 4.410 3.924 0.486 RESID 339 (M): C 176.753 176.753 177.055 -0.302 RESID 339 (M): CA 56.247 56.247 55.801 0.446 RESID 339 (M): CB 31.844 31.844 31.693 0.151 RESID 339 (M): H 8.068 8.068 7.594 0.474 RESID 340 (L): N 122.097 122.097 118.906 3.191 RESID 340 (L): HA 4.323 4.323 4.053 0.270 RESID 340 (L): CA 55.336 55.336 57.307 -1.971 RESID 340 (L): CB 41.950 41.950 40.917 1.033 RESID 340 (L): H 8.177 8.177 8.001 0.176 RESID 341 (A): N 123.844 123.844 120.165 3.679 RESID 341 (A): HA 4.334 4.334 4.120 0.214 RESID 341 (A): C 178.324 178.324 178.732 -0.408 RESID 341 (A): CA 53.129 53.129 54.520 -1.391 RESID 341 (A): CB 18.659 18.659 18.444 0.215 RESID 341 (A): H 8.180 8.180 7.545 0.635 RESID 342 (S): N 113.799 113.799 113.866 -0.067 RESID 342 (S): HA 4.395 4.395 4.384 0.011 RESID 342 (S): C 174.975 174.975 176.885 -1.910 RESID 342 (S): CA 58.511 58.511 60.319 -1.808 RESID 342 (S): CB 63.372 63.372 63.582 -0.210 RESID 342 (S): H 8.096 8.096 7.409 0.687 RESID 343 (Q): N 121.045 121.045 120.392 0.653 RESID 343 (Q): HA 4.515 4.515 4.106 0.409 RESID 343 (Q): C 176.230 176.230 177.312 -1.082 RESID 343 (Q): CA 55.882 55.882 58.033 -2.151 RESID 343 (Q): CB 29.175 29.175 28.317 0.858 RESID 343 (Q): H 8.219 8.219 8.281 -0.062 RESID 344 (Q): N 120.302 120.302 116.456 3.846 RESID 344 (Q): HA 4.398 4.398 4.208 0.190 RESID 344 (Q): CA 55.771 55.771 56.724 -0.953 RESID 344 (Q): CB 29.284 29.284 28.820 0.464 RESID 344 (Q): H 8.238 8.238 7.568 0.670 RESID 345 (N): N 119.326 119.326 120.007 -0.681 RESID 345 (N): HA 4.694 4.694 4.744 -0.050 RESID 345 (N): C 175.289 175.289 173.952 1.337 RESID 345 (N): CA 53.413 53.413 53.306 0.107 RESID 345 (N): CB 38.461 38.461 37.803 0.658 RESID 345 (N): H 8.408 8.408 7.570 0.838 RESID 346 (Q): N 120.640 120.640 119.151 1.489 RESID 346 (Q): HA 4.057 4.057 4.340 -0.283 RESID 346 (Q): C 176.009 176.009 173.926 2.083 RESID 346 (Q): CA 55.671 55.671 55.697 -0.026 RESID 346 (Q): CB 29.049 29.049 31.401 -2.352 RESID 346 (Q): H 8.366 8.366 7.620 0.746 RESID 347 (S): N 116.808 116.808 117.984 -1.176 RESID 347 (S): HA 4.506 4.506 4.817 -0.311 RESID 347 (S): C 174.595 174.595 173.704 0.891 RESID 347 (S): CA 58.548 58.548 57.436 1.112 RESID 347 (S): CB 64.048 64.048 64.985 -0.937 RESID 347 (S): H 8.364 8.364 8.520 -0.156 RESID 348 (G): N 110.627 110.627 112.966 -2.339 RESID 348 (G): H 8.221 8.221 8.725 -0.504 RESID 349 (P): C 177.497 177.497 176.913 0.584 RESID 349 (P): CA 63.262 63.262 63.626 -0.363 RESID 349 (P): CB 31.949 31.949 32.079 -0.130 RESID 350 (S): N 115.992 115.992 115.055 0.937 RESID 350 (S): C 175.193 175.193 174.389 0.804 RESID 350 (S): CA 58.568 58.568 57.725 0.843 RESID 350 (S): CB 63.900 63.900 62.072 1.828 RESID 350 (S): H 8.474 8.474 8.045 0.429 RESID 351 (G): N 110.440 110.440 113.889 -3.449 RESID 351 (G): H 8.352 8.352 8.203 0.149 RESID 353 (N): CA 53.555 53.555 52.272 1.283 RESID 353 (N): CB 38.461 38.461 38.730 -0.270 RESID 354 (Q): N 120.218 120.218 116.572 3.646 RESID 354 (Q): HA 4.307 4.307 3.977 0.330 RESID 354 (Q): C 175.916 175.916 176.312 -0.396 RESID 354 (Q): CA 55.948 55.948 59.091 -3.143 RESID 354 (Q): CB 29.163 29.163 26.957 2.206 RESID 354 (Q): H 8.388 8.388 8.992 -0.604 RESID 355 (N): N 119.285 119.285 117.598 1.687 RESID 355 (N): HA 4.697 4.697 4.622 0.075 RESID 355 (N): C 175.114 175.114 176.087 -0.973 RESID 355 (N): CA 53.239 53.239 53.723 -0.484 RESID 355 (N): CB 38.581 38.581 38.944 -0.363 RESID 355 (N): H 8.457 8.457 8.401 0.056 RESID 356 (Q): N 119.185 119.185 116.994 2.191 RESID 356 (Q): HA 4.776 4.776 3.949 0.827 RESID 356 (Q): C 176.405 176.405 175.429 0.976 RESID 356 (Q): CA 55.865 55.865 57.366 -1.501 RESID 356 (Q): CB 29.239 29.239 27.948 1.290 RESID 356 (Q): H 8.469 8.469 8.595 -0.126 RESID 357 (G): N 109.452 109.452 107.932 1.520 RESID 357 (G): C 173.923 173.923 173.166 0.757 RESID 357 (G): CA 45.488 45.488 44.468 1.020 RESID 357 (G): H 8.424 8.424 7.881 0.543 RESID 358 (N): N 118.477 118.477 123.287 -4.810 RESID 358 (N): HA 4.736 4.736 4.878 -0.142 RESID 358 (N): C 175.184 175.184 175.293 -0.109 RESID 358 (N): CA 53.406 53.406 52.826 0.580 RESID 358 (N): CB 38.470 38.470 37.971 0.499 RESID 358 (N): H 8.295 8.295 8.861 -0.566 RESID 359 (M): N 120.987 120.987 118.383 2.604 RESID 359 (M): HA 4.482 4.482 4.536 -0.054 RESID 359 (M): C 175.289 175.289 175.913 -0.624 RESID 359 (M): CA 55.358 55.358 55.431 -0.073 RESID 359 (M): CB 33.212 33.212 34.248 -1.036 RESID 359 (M): H 8.349 8.349 8.224 0.125 N HA C CA CB H RESID 314 (G): 3.833 ----- -0.325 0.863 ----- 0.523 RESID 315 (A): 2.813 0.233 ----- ----- ----- -0.548 RESID 316 (F): -1.821 -0.105 0.543 ----- ----- 0.365 RESID 317 (S): -0.001 0.223 1.083 ----- 1.197 -0.536 RESID 318 (I): 0.172 0.033 0.367 0.792 0.787 -0.217 RESID 319 (N): -4.698 -0.304 ----- ----- ----- -0.095 RESID 320 (P): ----- ----- -1.665 ----- ----- ----- RESID 321 (A): -5.794 -0.027 ----- -1.105 -0.388 -0.440 RESID 322 (M): -0.897 0.238 -0.527 -2.236 -0.178 -0.264 RESID 323 (M): 3.769 0.097 0.211 -1.934 -0.136 0.393 RESID 324 (A): 2.388 0.180 ----- ----- ----- 0.316 RESID 325 (A): ----- ----- -4.741 -1.377 0.054 ----- RESID 326 (A): 2.455 0.225 -1.928 -1.569 0.468 0.495 RESID 327 (Q): -0.354 0.014 -5.032 -1.543 0.076 0.343 RESID 328 (A): 2.470 -0.006 -3.033 -0.690 -0.051 0.381 RESID 329 (A): -0.195 0.037 ----- -1.383 0.119 0.532 RESID 330 (L): 3.014 0.148 0.475 0.827 0.127 0.421 RESID 331 (Q): 1.912 -0.237 ----- 0.195 -0.259 0.953 RESID 332 (S): -0.546 0.047 ----- ----- ----- -0.410 RESID 333 (S): -0.365 ----- 0.899 ----- ----- 0.192 RESID 334 (W): -2.964 -0.298 2.274 -0.118 1.679 -0.243 RESID 335 (D): -3.364 0.113 0.563 -0.610 -1.242 -0.354 RESID 336 (M): 2.774 -0.703 0.191 -1.397 -1.571 0.106 RESID 337 (M): 0.818 0.079 0.451 0.485 -0.124 -0.028 RESID 338 (G): 2.733 ----- -0.436 0.579 ----- -0.516 RESID 339 (M): -0.886 0.486 -0.302 0.446 0.151 0.474 RESID 340 (L): 3.191 0.270 ----- -1.971 1.033 0.176 RESID 341 (A): 3.679 0.214 -0.408 -1.391 0.215 0.635 RESID 342 (S): -0.067 0.011 -1.910 -1.808 -0.210 0.687 RESID 343 (Q): 0.653 0.409 -1.082 -2.151 0.858 -0.062 RESID 344 (Q): 3.846 0.190 ----- -0.953 0.464 0.670 RESID 345 (N): -0.681 -0.050 1.337 0.107 0.658 0.838 RESID 346 (Q): 1.489 -0.283 2.083 -0.026 -2.352 0.746 RESID 347 (S): -1.176 -0.311 0.891 1.112 -0.937 -0.156 RESID 348 (G): -2.339 ----- ----- ----- ----- -0.504 RESID 349 (P): ----- ----- 0.584 -0.363 -0.130 ----- RESID 350 (S): 0.937 ----- 0.804 0.843 1.828 0.429 RESID 351 (G): -3.449 ----- ----- ----- ----- 0.149 RESID 353 (N): ----- ----- ----- 1.283 -0.270 ----- RESID 354 (Q): 3.646 0.330 -0.396 -3.143 2.206 -0.604 RESID 355 (N): 1.687 0.075 -0.973 -0.484 -0.363 0.056 RESID 356 (Q): 2.191 0.827 0.976 -1.501 1.290 -0.126 RESID 357 (G): 1.520 ----- 0.757 1.020 ----- 0.543 RESID 358 (N): -4.810 -0.142 -0.109 0.580 0.499 -0.566 RESID 359 (M): 2.604 -0.054 -0.624 -0.073 -1.036 0.125 DATA CS_STAT_INFO N RMS: 2.608 ppm Count: 41 Average Difference: -0.492 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 41 Average Difference: -0.047 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.613 ppm Count: 34 Average Difference: 0.262 +/- 1.616 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 35 Average Difference: 0.534 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 33 Average Difference: -0.135 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 41 Average Difference: -0.119 +/- 0.444 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 313 (F): C 175.149 175.149 175.849 -0.700 RESID 314 (G): N 110.148 110.148 109.518 0.630 RESID 314 (G): C 173.918 173.918 173.004 0.914 RESID 314 (G): CA 45.059 45.059 45.158 -0.099 RESID 314 (G): H 8.338 8.338 7.887 0.451 RESID 315 (A): N 123.626 123.626 122.691 0.935 RESID 315 (A): HA 4.251 4.251 4.461 -0.210 RESID 315 (A): H 8.032 8.032 7.929 0.103 RESID 316 (F): N 117.829 117.829 118.210 -0.381 RESID 316 (F): HA 4.463 4.463 4.340 0.123 RESID 316 (F): C 175.568 175.568 175.149 0.419 RESID 316 (F): H 8.286 8.286 7.976 0.310 RESID 317 (S): N 116.896 116.896 117.183 -0.287 RESID 317 (S): HA 4.441 4.441 4.679 -0.238 RESID 317 (S): C 174.661 174.661 174.014 0.647 RESID 317 (S): CB 63.893 63.893 62.524 1.369 RESID 317 (S): H 8.056 8.056 8.359 -0.303 RESID 318 (I): N 121.668 121.668 123.188 -1.520 RESID 318 (I): HA 4.262 4.262 4.203 0.059 RESID 318 (I): C 175.540 175.540 175.562 -0.022 RESID 318 (I): CA 61.601 61.601 61.446 0.155 RESID 318 (I): CB 39.035 39.035 39.176 -0.141 RESID 318 (I): H 8.047 8.047 8.021 0.026 RESID 319 (N): N 123.549 123.549 126.950 -3.401 RESID 319 (N): HA 4.741 4.741 5.044 -0.303 RESID 319 (N): H 8.419 8.419 8.529 -0.110 RESID 320 (P): C 174.975 174.975 176.824 -1.849 RESID 321 (A): N 121.415 121.415 127.130 -5.715 RESID 321 (A): HA 4.182 4.182 4.064 0.118 RESID 321 (A): CA 53.258 53.258 55.256 -1.998 RESID 321 (A): CB 18.398 18.398 18.844 -0.446 RESID 321 (A): H 8.170 8.170 8.712 -0.542 RESID 322 (M): N 118.223 118.223 117.118 1.105 RESID 322 (M): HA 4.414 4.414 4.241 0.173 RESID 322 (M): C 176.718 176.718 177.967 -1.249 RESID 322 (M): CA 56.000 56.000 58.469 -2.470 RESID 322 (M): CB 32.106 32.106 32.494 -0.388 RESID 322 (M): H 8.001 8.001 8.294 -0.293 RESID 323 (M): N 120.466 120.466 119.522 0.944 RESID 323 (M): HA 4.339 4.339 4.287 0.052 RESID 323 (M): C 177.799 177.799 177.829 -0.030 RESID 323 (M): CA 56.191 56.191 56.858 -0.667 RESID 323 (M): CB 31.874 31.874 32.154 -0.280 RESID 323 (M): H 8.011 8.011 7.662 0.349 RESID 324 (A): N 123.816 123.816 121.671 2.145 RESID 324 (A): HA 4.257 4.257 3.971 0.286 RESID 324 (A): H 8.183 8.183 8.457 -0.274 RESID 325 (A): C 174.696 174.696 179.326 -4.630 RESID 325 (A): CA 53.257 53.257 54.701 -1.444 RESID 325 (A): CB 18.466 18.466 18.383 0.083 RESID 326 (A): N 122.221 122.221 119.868 2.353 RESID 326 (A): HA 4.331 4.331 4.138 0.193 RESID 326 (A): C 177.381 177.381 178.973 -1.592 RESID 326 (A): CA 52.677 52.677 54.176 -1.499 RESID 326 (A): CB 18.722 18.722 18.274 0.448 RESID 326 (A): H 8.078 8.078 7.492 0.586 RESID 327 (Q): N 118.366 118.366 118.041 0.325 RESID 327 (Q): HA 4.183 4.183 4.135 0.048 RESID 327 (Q): C 172.918 172.918 178.130 -5.212 RESID 327 (Q): CA 56.701 56.701 57.992 -1.291 RESID 327 (Q): CB 28.906 28.906 29.081 -0.175 RESID 327 (Q): H 8.099 8.099 7.639 0.460 RESID 328 (A): N 123.574 123.574 121.844 1.730 RESID 328 (A): HA 4.338 4.338 4.165 0.173 RESID 328 (A): C 176.126 176.126 179.151 -3.025 RESID 328 (A): CA 53.212 53.212 54.059 -0.847 RESID 328 (A): CB 18.520 18.520 18.054 0.466 RESID 328 (A): H 8.107 8.107 8.110 -0.002 RESID 329 (A): N 121.502 121.502 121.122 0.380 RESID 329 (A): HA 4.199 4.199 4.095 0.104 RESID 329 (A): CA 52.809 52.809 53.843 -1.034 RESID 329 (A): CB 18.545 18.545 18.460 0.085 RESID 329 (A): H 7.985 7.985 7.548 0.437 RESID 330 (L): N 120.175 120.175 116.537 3.638 RESID 330 (L): HA 4.258 4.258 4.092 0.166 RESID 330 (L): C 178.078 178.078 177.934 0.144 RESID 330 (L): CA 56.445 56.445 55.934 0.511 RESID 330 (L): CB 41.810 41.810 41.750 0.060 RESID 330 (L): H 7.900 7.900 7.217 0.683 RESID 331 (Q): N 120.194 120.194 117.836 2.358 RESID 331 (Q): HA 4.071 4.071 4.202 -0.131 RESID 331 (Q): CA 56.131 56.131 55.116 1.015 RESID 331 (Q): CB 29.094 29.094 26.685 2.409 RESID 331 (Q): H 8.310 8.310 7.338 0.972 RESID 332 (S): N 115.944 115.944 117.334 -1.390 RESID 332 (S): HA 4.421 4.421 4.287 0.134 RESID 332 (S): H 8.245 8.245 8.006 0.239 RESID 333 (S): N 117.327 117.327 116.981 0.346 RESID 333 (S): C 174.661 174.661 173.612 1.049 RESID 333 (S): H 8.143 8.143 8.035 0.108 RESID 334 (W): N 123.002 123.002 124.694 -1.692 RESID 334 (W): HA 4.646 4.646 4.791 -0.145 RESID 334 (W): C 176.928 176.928 176.807 0.121 RESID 334 (W): CA 56.099 56.099 56.872 -0.773 RESID 334 (W): CB 31.916 31.916 31.456 0.461 RESID 334 (W): H 8.092 8.092 8.578 -0.486 RESID 335 (D): N 119.016 119.016 121.800 -2.784 RESID 335 (D): HA 4.416 4.416 4.709 -0.293 RESID 335 (D): C 176.300 176.300 176.250 0.050 RESID 335 (D): CA 54.354 54.354 55.235 -0.881 RESID 335 (D): CB 40.572 40.572 41.811 -1.239 RESID 335 (D): H 8.205 8.205 8.876 -0.671 RESID 336 (M): N 120.419 120.419 118.806 1.613 RESID 336 (M): HA 3.988 3.988 4.522 -0.534 RESID 336 (M): C 175.707 175.707 178.583 -2.876 RESID 336 (M): CA 55.159 55.159 56.584 -1.425 RESID 336 (M): CB 31.874 31.874 32.986 -1.111 RESID 336 (M): H 8.063 8.063 7.712 0.351 RESID 337 (M): N 119.862 119.862 116.704 3.158 RESID 337 (M): HA 4.678 4.678 4.646 0.032 RESID 337 (M): C 177.451 177.451 177.048 0.403 RESID 337 (M): CA 56.106 56.106 57.001 -0.895 RESID 337 (M): CB 32.013 32.013 31.716 0.297 RESID 337 (M): H 8.346 8.346 8.198 0.148 RESID 338 (G): N 109.026 109.026 108.166 0.860 RESID 338 (G): C 174.731 174.731 175.057 -0.326 RESID 338 (G): CA 45.575 45.575 45.715 -0.140 RESID 338 (G): H 8.254 8.254 8.782 -0.528 RESID 339 (M): N 120.118 120.118 121.502 -1.384 RESID 339 (M): HA 4.410 4.410 4.139 0.271 RESID 339 (M): C 176.753 176.753 177.412 -0.659 RESID 339 (M): CA 56.247 56.247 57.867 -1.620 RESID 339 (M): CB 31.844 31.844 32.488 -0.644 RESID 339 (M): H 8.068 8.068 7.589 0.479 RESID 340 (L): N 122.097 122.097 119.785 2.312 RESID 340 (L): HA 4.323 4.323 3.999 0.324 RESID 340 (L): CA 55.336 55.336 57.682 -2.346 RESID 340 (L): CB 41.950 41.950 41.916 0.034 RESID 340 (L): H 8.177 8.177 7.641 0.536 RESID 341 (A): N 123.844 123.844 120.002 3.842 RESID 341 (A): HA 4.334 4.334 4.169 0.165 RESID 341 (A): C 178.324 178.324 179.257 -0.933 RESID 341 (A): CA 53.129 53.129 55.044 -1.915 RESID 341 (A): CB 18.659 18.659 18.086 0.573 RESID 341 (A): H 8.180 8.180 7.602 0.578 RESID 342 (S): N 113.799 113.799 113.607 0.192 RESID 342 (S): HA 4.395 4.395 4.320 0.075 RESID 342 (S): C 174.975 174.975 176.848 -1.873 RESID 342 (S): CA 58.511 58.511 61.103 -2.592 RESID 342 (S): CB 63.372 63.372 62.876 0.496 RESID 342 (S): H 8.096 8.096 7.439 0.657 RESID 343 (Q): N 121.045 121.045 120.348 0.697 RESID 343 (Q): HA 4.515 4.515 4.150 0.365 RESID 343 (Q): C 176.230 176.230 176.914 -0.684 RESID 343 (Q): CA 55.882 55.882 57.510 -1.628 RESID 343 (Q): CB 29.175 29.175 28.674 0.501 RESID 343 (Q): H 8.219 8.219 8.149 0.070 RESID 344 (Q): N 120.302 120.302 118.414 1.888 RESID 344 (Q): HA 4.398 4.398 4.134 0.264 RESID 344 (Q): CA 55.771 55.771 57.115 -1.344 RESID 344 (Q): CB 29.284 29.284 28.939 0.345 RESID 344 (Q): H 8.238 8.238 7.667 0.571 RESID 345 (N): N 119.326 119.326 118.204 1.122 RESID 345 (N): HA 4.694 4.694 4.599 0.095 RESID 345 (N): C 175.289 175.289 174.237 1.052 RESID 345 (N): CA 53.413 53.413 52.870 0.543 RESID 345 (N): CB 38.461 38.461 38.652 -0.191 RESID 345 (N): H 8.408 8.408 7.777 0.631 RESID 346 (Q): N 120.640 120.640 124.731 -4.091 RESID 346 (Q): HA 4.057 4.057 4.483 -0.426 RESID 346 (Q): C 176.009 176.009 175.399 0.610 RESID 346 (Q): CA 55.671 55.671 55.647 0.024 RESID 346 (Q): CB 29.049 29.049 29.397 -0.348 RESID 346 (Q): H 8.366 8.366 8.447 -0.081 RESID 347 (S): N 116.808 116.808 120.933 -4.125 RESID 347 (S): HA 4.506 4.506 4.651 -0.145 RESID 347 (S): C 174.595 174.595 175.143 -0.548 RESID 347 (S): CA 58.548 58.548 58.164 0.384 RESID 347 (S): CB 64.048 64.048 63.832 0.216 RESID 347 (S): H 8.364 8.364 8.920 -0.556 RESID 348 (G): N 110.627 110.627 112.443 -1.816 RESID 348 (G): H 8.221 8.221 8.370 -0.149 RESID 349 (P): C 177.497 177.497 177.305 0.192 RESID 349 (P): CA 63.262 63.262 62.809 0.453 RESID 349 (P): CB 31.949 31.949 32.362 -0.413 RESID 350 (S): N 115.992 115.992 112.690 3.302 RESID 350 (S): C 175.193 175.193 173.873 1.320 RESID 350 (S): CA 58.568 58.568 58.075 0.493 RESID 350 (S): CB 63.900 63.900 63.495 0.405 RESID 350 (S): H 8.474 8.474 7.793 0.681 RESID 351 (G): N 110.440 110.440 109.053 1.387 RESID 351 (G): H 8.352 8.352 8.450 -0.098 RESID 353 (N): CA 53.555 53.555 53.363 0.192 RESID 353 (N): CB 38.461 38.461 38.914 -0.453 RESID 354 (Q): N 120.218 120.218 121.817 -1.599 RESID 354 (Q): HA 4.307 4.307 4.347 -0.040 RESID 354 (Q): C 175.916 175.916 175.593 0.323 RESID 354 (Q): CA 55.948 55.948 55.374 0.574 RESID 354 (Q): CB 29.163 29.163 30.017 -0.854 RESID 354 (Q): H 8.388 8.388 8.406 -0.018 RESID 355 (N): N 119.285 119.285 119.346 -0.061 RESID 355 (N): HA 4.697 4.697 4.573 0.124 RESID 355 (N): C 175.114 175.114 175.633 -0.519 RESID 355 (N): CA 53.239 53.239 53.674 -0.435 RESID 355 (N): CB 38.581 38.581 39.057 -0.476 RESID 355 (N): H 8.457 8.457 8.616 -0.159 RESID 356 (Q): N 119.185 119.185 123.288 -4.103 RESID 356 (Q): HA 4.776 4.776 4.334 0.442 RESID 356 (Q): C 176.405 176.405 175.913 0.492 RESID 356 (Q): CA 55.865 55.865 56.185 -0.320 RESID 356 (Q): CB 29.239 29.239 28.248 0.991 RESID 356 (Q): H 8.469 8.469 8.658 -0.189 RESID 357 (G): N 109.452 109.452 110.876 -1.424 RESID 357 (G): C 173.923 173.923 172.841 1.082 RESID 357 (G): CA 45.488 45.488 45.020 0.468 RESID 357 (G): H 8.424 8.424 7.822 0.602 RESID 358 (N): N 118.477 118.477 119.272 -0.795 RESID 358 (N): HA 4.736 4.736 4.827 -0.091 RESID 358 (N): C 175.184 175.184 174.889 0.295 RESID 358 (N): CA 53.406 53.406 52.944 0.462 RESID 358 (N): CB 38.470 38.470 37.980 0.490 RESID 358 (N): H 8.295 8.295 8.586 -0.291 RESID 359 (M): N 120.987 120.987 123.606 -2.619 RESID 359 (M): HA 4.482 4.482 4.618 -0.136 RESID 359 (M): C 175.289 175.289 175.791 -0.502 RESID 359 (M): CA 55.358 55.358 55.168 0.190 RESID 359 (M): CB 33.212 33.212 31.577 1.635 RESID 359 (M): H 8.349 8.349 8.341 0.008 N HA C CA CB H RESID 314 (G): 0.630 ----- 0.914 -0.099 ----- 0.451 RESID 315 (A): 0.935 -0.210 ----- ----- ----- 0.103 RESID 316 (F): -0.381 0.123 0.419 ----- ----- 0.310 RESID 317 (S): -0.287 -0.238 0.647 ----- 1.369 -0.303 RESID 318 (I): -1.520 0.059 -0.022 0.155 -0.141 0.026 RESID 319 (N): -3.401 -0.303 ----- ----- ----- -0.110 RESID 320 (P): ----- ----- -1.849 ----- ----- ----- RESID 321 (A): -5.715 0.118 ----- -1.998 -0.446 -0.542 RESID 322 (M): 1.105 0.173 -1.249 -2.470 -0.388 -0.293 RESID 323 (M): 0.944 0.052 -0.030 -0.667 -0.280 0.349 RESID 324 (A): 2.145 0.286 ----- ----- ----- -0.274 RESID 325 (A): ----- ----- -4.630 -1.444 0.083 ----- RESID 326 (A): 2.353 0.193 -1.592 -1.499 0.448 0.586 RESID 327 (Q): 0.325 0.048 -5.212 -1.291 -0.175 0.460 RESID 328 (A): 1.730 0.173 -3.025 -0.847 0.466 -0.002 RESID 329 (A): 0.380 0.104 ----- -1.034 0.085 0.437 RESID 330 (L): 3.638 0.166 0.144 0.511 0.060 0.683 RESID 331 (Q): 2.358 -0.131 ----- 1.015 2.409 0.972 RESID 332 (S): -1.390 0.134 ----- ----- ----- 0.239 RESID 333 (S): 0.346 ----- 1.049 ----- ----- 0.108 RESID 334 (W): -1.692 -0.145 0.121 -0.773 0.461 -0.486 RESID 335 (D): -2.784 -0.293 0.050 -0.881 -1.239 -0.671 RESID 336 (M): 1.613 -0.534 -2.876 -1.425 -1.111 0.351 RESID 337 (M): 3.158 0.032 0.403 -0.895 0.297 0.148 RESID 338 (G): 0.860 ----- -0.326 -0.140 ----- -0.528 RESID 339 (M): -1.384 0.271 -0.659 -1.620 -0.644 0.479 RESID 340 (L): 2.312 0.324 ----- -2.346 0.034 0.536 RESID 341 (A): 3.842 0.165 -0.933 -1.915 0.573 0.578 RESID 342 (S): 0.192 0.075 -1.873 -2.592 0.496 0.657 RESID 343 (Q): 0.697 0.365 -0.684 -1.628 0.501 0.070 RESID 344 (Q): 1.888 0.264 ----- -1.344 0.345 0.571 RESID 345 (N): 1.122 0.095 1.052 0.543 -0.191 0.631 RESID 346 (Q): -4.091 -0.426 0.610 0.024 -0.348 -0.081 RESID 347 (S): -4.125 -0.145 -0.548 0.384 0.216 -0.556 RESID 348 (G): -1.816 ----- ----- ----- ----- -0.149 RESID 349 (P): ----- ----- 0.192 0.453 -0.413 ----- RESID 350 (S): 3.302 ----- 1.320 0.493 0.405 0.681 RESID 351 (G): 1.387 ----- ----- ----- ----- -0.098 RESID 353 (N): ----- ----- ----- 0.192 -0.453 ----- RESID 354 (Q): -1.599 -0.040 0.323 0.574 -0.854 -0.018 RESID 355 (N): -0.061 0.124 -0.519 -0.435 -0.476 -0.159 RESID 356 (Q): -4.103 0.442 0.492 -0.320 0.991 -0.189 RESID 357 (G): -1.424 ----- 1.082 0.468 ----- 0.602 RESID 358 (N): -0.795 -0.091 0.295 0.462 0.490 -0.291 RESID 359 (M): -2.619 -0.136 -0.502 0.190 1.635 0.008 DATA CS_STAT_INFO N RMS: 2.287 ppm Count: 41 Average Difference: 0.047 +/- 2.315 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 41 Average Difference: -0.050 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.607 ppm Count: 34 Average Difference: 0.533 +/- 1.539 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 35 Average Difference: 0.634 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 0.751 ppm Count: 33 Average Difference: -0.127 +/- 0.752 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 41 Average Difference: -0.129 +/- 0.418 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 313 (F): C 175.149 175.149 175.590 -0.441 RESID 314 (G): N 110.148 110.148 107.110 3.038 RESID 314 (G): C 173.918 173.918 172.944 0.974 RESID 314 (G): CA 45.059 45.059 44.203 0.856 RESID 314 (G): H 8.338 8.338 7.449 0.889 RESID 315 (A): N 123.626 123.626 125.331 -1.705 RESID 315 (A): HA 4.251 4.251 4.126 0.125 RESID 315 (A): H 8.032 8.032 8.025 0.007 RESID 316 (F): N 117.829 117.829 115.507 2.322 RESID 316 (F): HA 4.463 4.463 4.262 0.201 RESID 316 (F): C 175.568 175.568 175.484 0.084 RESID 316 (F): H 8.286 8.286 8.118 0.168 RESID 317 (S): N 116.896 116.896 114.989 1.907 RESID 317 (S): HA 4.441 4.441 4.334 0.107 RESID 317 (S): C 174.661 174.661 175.006 -0.345 RESID 317 (S): CB 63.893 63.893 63.450 0.443 RESID 317 (S): H 8.056 8.056 8.152 -0.096 RESID 318 (I): N 121.668 121.668 117.534 4.134 RESID 318 (I): HA 4.262 4.262 4.514 -0.252 RESID 318 (I): C 175.540 175.540 174.373 1.167 RESID 318 (I): CA 61.601 61.601 59.433 2.168 RESID 318 (I): CB 39.035 39.035 40.926 -1.891 RESID 318 (I): H 8.047 8.047 7.468 0.579 RESID 319 (N): N 123.549 123.549 121.870 1.679 RESID 319 (N): HA 4.741 4.741 4.991 -0.250 RESID 319 (N): H 8.419 8.419 8.415 0.004 RESID 320 (P): C 174.975 174.975 177.105 -2.130 RESID 321 (A): N 121.415 121.415 127.266 -5.851 RESID 321 (A): HA 4.182 4.182 4.146 0.036 RESID 321 (A): CA 53.258 53.258 54.602 -1.345 RESID 321 (A): CB 18.398 18.398 18.859 -0.461 RESID 321 (A): H 8.170 8.170 8.606 -0.436 RESID 322 (M): N 118.223 118.223 115.112 3.111 RESID 322 (M): HA 4.414 4.414 4.184 0.230 RESID 322 (M): C 176.718 176.718 178.063 -1.345 RESID 322 (M): CA 56.000 56.000 58.227 -2.227 RESID 322 (M): CB 32.106 32.106 31.730 0.376 RESID 322 (M): H 8.001 8.001 8.243 -0.242 RESID 323 (M): N 120.466 120.466 119.135 1.331 RESID 323 (M): HA 4.339 4.339 4.104 0.235 RESID 323 (M): C 177.799 177.799 178.213 -0.414 RESID 323 (M): CA 56.191 56.191 58.726 -2.535 RESID 323 (M): CB 31.874 31.874 32.089 -0.214 RESID 323 (M): H 8.011 8.011 7.682 0.329 RESID 324 (A): N 123.816 123.816 121.248 2.568 RESID 324 (A): HA 4.257 4.257 4.102 0.155 RESID 324 (A): H 8.183 8.183 7.570 0.613 RESID 325 (A): C 174.696 174.696 179.511 -4.815 RESID 325 (A): CA 53.257 53.257 54.758 -1.501 RESID 325 (A): CB 18.466 18.466 18.400 0.066 RESID 326 (A): N 122.221 122.221 119.822 2.399 RESID 326 (A): HA 4.331 4.331 4.062 0.269 RESID 326 (A): C 177.381 177.381 179.294 -1.913 RESID 326 (A): CA 52.677 52.677 54.680 -2.003 RESID 326 (A): CB 18.722 18.722 18.293 0.429 RESID 326 (A): H 8.078 8.078 8.283 -0.205 RESID 327 (Q): N 118.366 118.366 118.673 -0.307 RESID 327 (Q): HA 4.183 4.183 4.145 0.038 RESID 327 (Q): C 172.918 172.918 177.845 -4.927 RESID 327 (Q): CA 56.701 56.701 58.453 -1.752 RESID 327 (Q): CB 28.906 28.906 28.502 0.404 RESID 327 (Q): H 8.099 8.099 7.454 0.645 RESID 328 (A): N 123.574 123.574 120.819 2.755 RESID 328 (A): HA 4.338 4.338 4.100 0.238 RESID 328 (A): C 176.126 176.126 178.667 -2.541 RESID 328 (A): CA 53.212 53.212 53.881 -0.669 RESID 328 (A): CB 18.520 18.520 18.643 -0.123 RESID 328 (A): H 8.107 8.107 7.742 0.365 RESID 329 (A): N 121.502 121.502 121.031 0.471 RESID 329 (A): HA 4.199 4.199 4.121 0.078 RESID 329 (A): CA 52.809 52.809 54.198 -1.389 RESID 329 (A): CB 18.545 18.545 18.266 0.279 RESID 329 (A): H 7.985 7.985 7.673 0.312 RESID 330 (L): N 120.175 120.175 117.557 2.618 RESID 330 (L): HA 4.258 4.258 4.101 0.157 RESID 330 (L): C 178.078 178.078 176.925 1.153 RESID 330 (L): CA 56.445 56.445 55.203 1.242 RESID 330 (L): CB 41.810 41.810 42.278 -0.468 RESID 330 (L): H 7.900 7.900 7.455 0.445 RESID 331 (Q): N 120.194 120.194 118.073 2.121 RESID 331 (Q): HA 4.071 4.071 4.026 0.045 RESID 331 (Q): CA 56.131 56.131 56.142 -0.011 RESID 331 (Q): CB 29.094 29.094 28.213 0.881 RESID 331 (Q): H 8.310 8.310 7.571 0.739 RESID 332 (S): N 115.944 115.944 116.159 -0.215 RESID 332 (S): HA 4.421 4.421 4.538 -0.117 RESID 332 (S): H 8.245 8.245 8.472 -0.227 RESID 333 (S): N 117.327 117.327 117.285 0.042 RESID 333 (S): C 174.661 174.661 173.462 1.199 RESID 333 (S): H 8.143 8.143 7.678 0.465 RESID 334 (W): N 123.002 123.002 125.958 -2.956 RESID 334 (W): HA 4.646 4.646 5.099 -0.453 RESID 334 (W): C 176.928 176.928 174.742 2.186 RESID 334 (W): CA 56.099 56.099 55.553 0.546 RESID 334 (W): CB 31.916 31.916 30.152 1.764 RESID 334 (W): H 8.092 8.092 8.235 -0.143 RESID 335 (D): N 119.016 119.016 120.715 -1.699 RESID 335 (D): HA 4.416 4.416 4.555 -0.139 RESID 335 (D): C 176.300 176.300 176.319 -0.019 RESID 335 (D): CA 54.354 54.354 54.935 -0.581 RESID 335 (D): CB 40.572 40.572 42.732 -2.160 RESID 335 (D): H 8.205 8.205 8.861 -0.656 RESID 336 (M): N 120.419 120.419 116.485 3.934 RESID 336 (M): HA 3.988 3.988 4.836 -0.848 RESID 336 (M): C 175.707 175.707 175.646 0.061 RESID 336 (M): CA 55.159 55.159 56.383 -1.224 RESID 336 (M): CB 31.874 31.874 32.996 -1.122 RESID 336 (M): H 8.063 8.063 8.020 0.043 RESID 337 (M): N 119.862 119.862 119.154 0.708 RESID 337 (M): HA 4.678 4.678 4.478 0.200 RESID 337 (M): C 177.451 177.451 176.623 0.828 RESID 337 (M): CA 56.106 56.106 55.555 0.551 RESID 337 (M): CB 32.013 32.013 31.802 0.211 RESID 337 (M): H 8.346 8.346 8.275 0.071 RESID 338 (G): N 109.026 109.026 105.471 3.555 RESID 338 (G): C 174.731 174.731 175.134 -0.403 RESID 338 (G): CA 45.575 45.575 45.082 0.493 RESID 338 (G): H 8.254 8.254 8.500 -0.246 RESID 339 (M): N 120.118 120.118 118.672 1.446 RESID 339 (M): HA 4.410 4.410 3.913 0.497 RESID 339 (M): C 176.753 176.753 177.896 -1.143 RESID 339 (M): CA 56.247 56.247 58.695 -2.448 RESID 339 (M): CB 31.844 31.844 32.490 -0.646 RESID 339 (M): H 8.068 8.068 7.970 0.098 RESID 340 (L): N 122.097 122.097 119.694 2.403 RESID 340 (L): HA 4.323 4.323 4.086 0.237 RESID 340 (L): CA 55.336 55.336 57.554 -2.218 RESID 340 (L): CB 41.950 41.950 41.249 0.701 RESID 340 (L): H 8.177 8.177 7.914 0.263 RESID 341 (A): N 123.844 123.844 118.450 5.394 RESID 341 (A): HA 4.334 4.334 4.112 0.222 RESID 341 (A): C 178.324 178.324 179.060 -0.736 RESID 341 (A): CA 53.129 53.129 54.730 -1.601 RESID 341 (A): CB 18.659 18.659 17.925 0.734 RESID 341 (A): H 8.180 8.180 7.394 0.786 RESID 342 (S): N 113.799 113.799 113.638 0.161 RESID 342 (S): HA 4.395 4.395 4.333 0.062 RESID 342 (S): C 174.975 174.975 176.664 -1.689 RESID 342 (S): CA 58.511 58.511 60.808 -2.297 RESID 342 (S): CB 63.372 63.372 63.632 -0.260 RESID 342 (S): H 8.096 8.096 7.423 0.673 RESID 343 (Q): N 121.045 121.045 119.821 1.224 RESID 343 (Q): HA 4.515 4.515 4.267 0.248 RESID 343 (Q): C 176.230 176.230 177.150 -0.920 RESID 343 (Q): CA 55.882 55.882 57.561 -1.679 RESID 343 (Q): CB 29.175 29.175 27.796 1.379 RESID 343 (Q): H 8.219 8.219 8.530 -0.311 RESID 344 (Q): N 120.302 120.302 120.057 0.245 RESID 344 (Q): HA 4.398 4.398 4.148 0.250 RESID 344 (Q): CA 55.771 55.771 56.329 -0.558 RESID 344 (Q): CB 29.284 29.284 29.413 -0.129 RESID 344 (Q): H 8.238 8.238 7.735 0.503 RESID 345 (N): N 119.326 119.326 116.623 2.703 RESID 345 (N): HA 4.694 4.694 4.310 0.384 RESID 345 (N): C 175.289 175.289 175.509 -0.220 RESID 345 (N): CA 53.413 53.413 54.772 -1.359 RESID 345 (N): CB 38.461 38.461 37.125 1.336 RESID 345 (N): H 8.408 8.408 7.948 0.460 RESID 346 (Q): N 120.640 120.640 114.550 6.090 RESID 346 (Q): HA 4.057 4.057 3.902 0.155 RESID 346 (Q): C 176.009 176.009 176.018 -0.009 RESID 346 (Q): CA 55.671 55.671 58.130 -2.458 RESID 346 (Q): CB 29.049 29.049 27.316 1.733 RESID 346 (Q): H 8.366 8.366 8.783 -0.417 RESID 347 (S): N 116.808 116.808 115.750 1.058 RESID 347 (S): HA 4.506 4.506 4.083 0.423 RESID 347 (S): C 174.595 174.595 173.632 0.963 RESID 347 (S): CA 58.548 58.548 59.051 -0.503 RESID 347 (S): CB 64.048 64.048 62.543 1.505 RESID 347 (S): H 8.364 8.364 8.428 -0.064 RESID 348 (G): N 110.627 110.627 108.910 1.717 RESID 348 (G): H 8.221 8.221 7.861 0.360 RESID 349 (P): C 177.497 177.497 176.313 1.184 RESID 349 (P): CA 63.262 63.262 63.852 -0.590 RESID 349 (P): CB 31.949 31.949 32.330 -0.381 RESID 350 (S): N 115.992 115.992 114.351 1.641 RESID 350 (S): C 175.193 175.193 174.832 0.361 RESID 350 (S): CA 58.568 58.568 57.956 0.612 RESID 350 (S): CB 63.900 63.900 63.830 0.070 RESID 350 (S): H 8.474 8.474 7.902 0.572 RESID 351 (G): N 110.440 110.440 109.196 1.244 RESID 351 (G): H 8.352 8.352 8.436 -0.084 RESID 353 (N): CA 53.555 53.555 53.315 0.240 RESID 353 (N): CB 38.461 38.461 38.471 -0.011 RESID 354 (Q): N 120.218 120.218 125.159 -4.941 RESID 354 (Q): HA 4.307 4.307 4.296 0.011 RESID 354 (Q): C 175.916 175.916 176.000 -0.084 RESID 354 (Q): CA 55.948 55.948 57.514 -1.566 RESID 354 (Q): CB 29.163 29.163 29.880 -0.717 RESID 354 (Q): H 8.388 8.388 9.362 -0.974 RESID 355 (N): N 119.285 119.285 114.699 4.586 RESID 355 (N): HA 4.697 4.697 4.706 -0.009 RESID 355 (N): C 175.114 175.114 174.559 0.555 RESID 355 (N): CA 53.239 53.239 52.923 0.315 RESID 355 (N): CB 38.581 38.581 38.969 -0.388 RESID 355 (N): H 8.457 8.457 8.367 0.090 RESID 356 (Q): N 119.185 119.185 120.195 -1.010 RESID 356 (Q): HA 4.776 4.776 4.385 0.391 RESID 356 (Q): C 176.405 176.405 175.820 0.585 RESID 356 (Q): CA 55.865 55.865 55.853 0.012 RESID 356 (Q): CB 29.239 29.239 27.012 2.227 RESID 356 (Q): H 8.469 8.469 8.033 0.436 RESID 357 (G): N 109.452 109.452 113.457 -4.005 RESID 357 (G): C 173.923 173.923 174.038 -0.115 RESID 357 (G): CA 45.488 45.488 45.523 -0.035 RESID 357 (G): H 8.424 8.424 8.363 0.061 RESID 358 (N): N 118.477 118.477 123.574 -5.097 RESID 358 (N): HA 4.736 4.736 4.549 0.187 RESID 358 (N): C 175.184 175.184 175.520 -0.336 RESID 358 (N): CA 53.406 53.406 52.899 0.507 RESID 358 (N): CB 38.470 38.470 37.666 0.804 RESID 358 (N): H 8.295 8.295 8.564 -0.269 RESID 359 (M): N 120.987 120.987 116.583 4.404 RESID 359 (M): HA 4.482 4.482 3.960 0.522 RESID 359 (M): C 175.289 175.289 176.169 -0.880 RESID 359 (M): CA 55.358 55.358 58.253 -2.895 RESID 359 (M): CB 33.212 33.212 31.329 1.883 RESID 359 (M): H 8.349 8.349 8.691 -0.342 N HA C CA CB H RESID 314 (G): 3.038 ----- 0.974 0.856 ----- 0.889 RESID 315 (A): -1.705 0.125 ----- ----- ----- 0.007 RESID 316 (F): 2.322 0.201 0.084 ----- ----- 0.168 RESID 317 (S): 1.907 0.107 -0.345 ----- 0.443 -0.096 RESID 318 (I): 4.134 -0.252 1.167 2.168 -1.891 0.579 RESID 319 (N): 1.679 -0.250 ----- ----- ----- 0.004 RESID 320 (P): ----- ----- -2.130 ----- ----- ----- RESID 321 (A): -5.851 0.036 ----- -1.345 -0.461 -0.436 RESID 322 (M): 3.111 0.230 -1.345 -2.227 0.376 -0.242 RESID 323 (M): 1.331 0.235 -0.414 -2.535 -0.214 0.329 RESID 324 (A): 2.568 0.155 ----- ----- ----- 0.613 RESID 325 (A): ----- ----- -4.815 -1.501 0.066 ----- RESID 326 (A): 2.399 0.269 -1.913 -2.003 0.429 -0.205 RESID 327 (Q): -0.307 0.038 -4.927 -1.752 0.404 0.645 RESID 328 (A): 2.755 0.238 -2.541 -0.669 -0.123 0.365 RESID 329 (A): 0.471 0.078 ----- -1.389 0.279 0.312 RESID 330 (L): 2.618 0.157 1.153 1.242 -0.468 0.445 RESID 331 (Q): 2.121 0.045 ----- -0.011 0.881 0.739 RESID 332 (S): -0.215 -0.117 ----- ----- ----- -0.227 RESID 333 (S): 0.042 ----- 1.199 ----- ----- 0.465 RESID 334 (W): -2.956 -0.453 2.186 0.546 1.764 -0.143 RESID 335 (D): -1.699 -0.139 -0.019 -0.581 -2.160 -0.656 RESID 336 (M): 3.934 -0.848 0.061 -1.224 -1.122 0.043 RESID 337 (M): 0.708 0.200 0.828 0.551 0.211 0.071 RESID 338 (G): 3.555 ----- -0.403 0.493 ----- -0.246 RESID 339 (M): 1.446 0.497 -1.143 -2.448 -0.646 0.098 RESID 340 (L): 2.403 0.237 ----- -2.218 0.701 0.263 RESID 341 (A): 5.394 0.222 -0.736 -1.601 0.734 0.786 RESID 342 (S): 0.161 0.062 -1.689 -2.297 -0.260 0.673 RESID 343 (Q): 1.224 0.248 -0.920 -1.679 1.379 -0.311 RESID 344 (Q): 0.245 0.250 ----- -0.558 -0.129 0.503 RESID 345 (N): 2.703 0.384 -0.220 -1.359 1.336 0.460 RESID 346 (Q): 6.090 0.155 -0.009 -2.458 1.733 -0.417 RESID 347 (S): 1.058 0.423 0.963 -0.503 1.505 -0.064 RESID 348 (G): 1.717 ----- ----- ----- ----- 0.360 RESID 349 (P): ----- ----- 1.184 -0.590 -0.381 ----- RESID 350 (S): 1.641 ----- 0.361 0.612 0.070 0.572 RESID 351 (G): 1.244 ----- ----- ----- ----- -0.084 RESID 353 (N): ----- ----- ----- 0.240 -0.011 ----- RESID 354 (Q): -4.941 0.011 -0.084 -1.566 -0.717 -0.974 RESID 355 (N): 4.586 -0.009 0.555 0.315 -0.388 0.090 RESID 356 (Q): -1.010 0.391 0.585 0.012 2.227 0.436 RESID 357 (G): -4.005 ----- -0.115 -0.035 ----- 0.061 RESID 358 (N): -5.097 0.187 -0.336 0.507 0.804 -0.269 RESID 359 (M): 4.404 0.522 -0.880 -2.895 1.883 -0.342 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 41 Average Difference: -1.103 +/- 2.774 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 41 Average Difference: -0.161 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.579 ppm Count: 34 Average Difference: 0.415 +/- 1.546 ppm DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 35 Average Difference: 0.797 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 33 Average Difference: -0.250 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 41 Average Difference: -0.128 +/- 0.422 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 313 (F): C 175.149 175.149 175.334 -0.185 RESID 314 (G): N 110.148 110.148 109.021 1.127 RESID 314 (G): C 173.918 173.918 173.373 0.545 RESID 314 (G): CA 45.059 45.059 45.198 -0.139 RESID 314 (G): H 8.338 8.338 8.434 -0.096 RESID 315 (A): N 123.626 123.626 125.385 -1.759 RESID 315 (A): HA 4.251 4.251 4.273 -0.022 RESID 315 (A): H 8.032 8.032 8.559 -0.527 RESID 316 (F): N 117.829 117.829 114.192 3.637 RESID 316 (F): HA 4.463 4.463 4.725 -0.262 RESID 316 (F): C 175.568 175.568 175.280 0.288 RESID 316 (F): H 8.286 8.286 7.652 0.634 RESID 317 (S): N 116.896 116.896 114.480 2.416 RESID 317 (S): HA 4.441 4.441 4.587 -0.146 RESID 317 (S): C 174.661 174.661 173.277 1.384 RESID 317 (S): CB 63.893 63.893 64.806 -0.913 RESID 317 (S): H 8.056 8.056 7.118 0.938 RESID 318 (I): N 121.668 121.668 118.187 3.481 RESID 318 (I): HA 4.262 4.262 4.385 -0.123 RESID 318 (I): C 175.540 175.540 175.322 0.218 RESID 318 (I): CA 61.601 61.601 60.813 0.788 RESID 318 (I): CB 39.035 39.035 37.673 1.362 RESID 318 (I): H 8.047 8.047 8.218 -0.171 RESID 319 (N): N 123.549 123.549 121.930 1.619 RESID 319 (N): HA 4.741 4.741 4.920 -0.179 RESID 319 (N): H 8.419 8.419 7.551 0.868 RESID 320 (P): C 174.975 174.975 176.559 -1.584 RESID 321 (A): N 121.415 121.415 126.865 -5.450 RESID 321 (A): HA 4.182 4.182 4.163 0.019 RESID 321 (A): CA 53.258 53.258 54.766 -1.508 RESID 321 (A): CB 18.398 18.398 18.825 -0.427 RESID 321 (A): H 8.170 8.170 8.679 -0.509 RESID 322 (M): N 118.223 118.223 117.818 0.405 RESID 322 (M): HA 4.414 4.414 4.081 0.333 RESID 322 (M): C 176.718 176.718 178.403 -1.685 RESID 322 (M): CA 56.000 56.000 58.809 -2.809 RESID 322 (M): CB 32.106 32.106 32.123 -0.017 RESID 322 (M): H 8.001 8.001 8.384 -0.383 RESID 323 (M): N 120.466 120.466 117.537 2.929 RESID 323 (M): HA 4.339 4.339 4.276 0.063 RESID 323 (M): C 177.799 177.799 178.494 -0.695 RESID 323 (M): CA 56.191 56.191 56.841 -0.650 RESID 323 (M): CB 31.874 31.874 31.004 0.870 RESID 323 (M): H 8.011 8.011 7.685 0.326 RESID 324 (A): N 123.816 123.816 122.014 1.802 RESID 324 (A): HA 4.257 4.257 4.124 0.133 RESID 324 (A): H 8.183 8.183 7.562 0.621 RESID 325 (A): C 174.696 174.696 179.513 -4.817 RESID 325 (A): CA 53.257 53.257 54.806 -1.549 RESID 325 (A): CB 18.466 18.466 18.413 0.053 RESID 326 (A): N 122.221 122.221 119.916 2.305 RESID 326 (A): HA 4.331 4.331 4.066 0.265 RESID 326 (A): C 177.381 177.381 179.494 -2.113 RESID 326 (A): CA 52.677 52.677 54.413 -1.736 RESID 326 (A): CB 18.722 18.722 18.223 0.499 RESID 326 (A): H 8.078 8.078 8.024 0.054 RESID 327 (Q): N 118.366 118.366 119.220 -0.854 RESID 327 (Q): HA 4.183 4.183 4.113 0.070 RESID 327 (Q): C 172.918 172.918 177.976 -5.058 RESID 327 (Q): CA 56.701 56.701 58.428 -1.728 RESID 327 (Q): CB 28.906 28.906 28.782 0.124 RESID 327 (Q): H 8.099 8.099 7.818 0.281 RESID 328 (A): N 123.574 123.574 121.307 2.267 RESID 328 (A): HA 4.338 4.338 4.137 0.201 RESID 328 (A): C 176.126 176.126 178.785 -2.659 RESID 328 (A): CA 53.212 53.212 54.113 -0.901 RESID 328 (A): CB 18.520 18.520 18.523 -0.002 RESID 328 (A): H 8.107 8.107 8.003 0.104 RESID 329 (A): N 121.502 121.502 122.211 -0.709 RESID 329 (A): HA 4.199 4.199 4.116 0.083 RESID 329 (A): CA 52.809 52.809 54.465 -1.656 RESID 329 (A): CB 18.545 18.545 18.463 0.082 RESID 329 (A): H 7.985 7.985 7.515 0.470 RESID 330 (L): N 120.175 120.175 117.791 2.384 RESID 330 (L): HA 4.258 4.258 4.170 0.088 RESID 330 (L): C 178.078 178.078 177.083 0.995 RESID 330 (L): CA 56.445 56.445 56.227 0.218 RESID 330 (L): CB 41.810 41.810 42.245 -0.435 RESID 330 (L): H 7.900 7.900 7.450 0.450 RESID 331 (Q): N 120.194 120.194 116.352 3.842 RESID 331 (Q): HA 4.071 4.071 4.352 -0.281 RESID 331 (Q): CA 56.131 56.131 54.914 1.217 RESID 331 (Q): CB 29.094 29.094 30.111 -1.017 RESID 331 (Q): H 8.310 8.310 7.248 1.062 RESID 332 (S): N 115.944 115.944 112.180 3.764 RESID 332 (S): HA 4.421 4.421 3.708 0.713 RESID 332 (S): H 8.245 8.245 8.470 -0.225 RESID 333 (S): N 117.327 117.327 117.733 -0.406 RESID 333 (S): C 174.661 174.661 173.662 0.999 RESID 333 (S): H 8.143 8.143 7.782 0.361 RESID 334 (W): N 123.002 123.002 124.935 -1.933 RESID 334 (W): HA 4.646 4.646 4.735 -0.089 RESID 334 (W): C 176.928 176.928 176.070 0.858 RESID 334 (W): CA 56.099 56.099 57.824 -1.725 RESID 334 (W): CB 31.916 31.916 30.632 1.284 RESID 334 (W): H 8.092 8.092 8.642 -0.550 RESID 335 (D): N 119.016 119.016 120.474 -1.458 RESID 335 (D): HA 4.416 4.416 4.567 -0.151 RESID 335 (D): C 176.300 176.300 175.377 0.923 RESID 335 (D): CA 54.354 54.354 55.031 -0.677 RESID 335 (D): CB 40.572 40.572 41.282 -0.710 RESID 335 (D): H 8.205 8.205 8.630 -0.425 RESID 336 (M): N 120.419 120.419 117.643 2.776 RESID 336 (M): HA 3.988 3.988 4.555 -0.567 RESID 336 (M): C 175.707 175.707 178.230 -2.523 RESID 336 (M): CA 55.159 55.159 57.328 -2.170 RESID 336 (M): CB 31.874 31.874 33.960 -2.086 RESID 336 (M): H 8.063 8.063 8.291 -0.228 RESID 337 (M): N 119.862 119.862 118.005 1.857 RESID 337 (M): HA 4.678 4.678 4.447 0.231 RESID 337 (M): C 177.451 177.451 178.763 -1.312 RESID 337 (M): CA 56.106 56.106 56.859 -0.753 RESID 337 (M): CB 32.013 32.013 31.668 0.345 RESID 337 (M): H 8.346 8.346 8.490 -0.144 RESID 338 (G): N 109.026 109.026 106.080 2.946 RESID 338 (G): C 174.731 174.731 175.585 -0.854 RESID 338 (G): CA 45.575 45.575 45.477 0.098 RESID 338 (G): H 8.254 8.254 8.656 -0.402 RESID 339 (M): N 120.118 120.118 121.086 -0.968 RESID 339 (M): HA 4.410 4.410 4.204 0.206 RESID 339 (M): C 176.753 176.753 177.227 -0.474 RESID 339 (M): CA 56.247 56.247 58.539 -2.292 RESID 339 (M): CB 31.844 31.844 32.687 -0.843 RESID 339 (M): H 8.068 8.068 7.624 0.444 RESID 340 (L): N 122.097 122.097 118.719 3.378 RESID 340 (L): HA 4.323 4.323 4.280 0.043 RESID 340 (L): CA 55.336 55.336 57.166 -1.830 RESID 340 (L): CB 41.950 41.950 40.285 1.665 RESID 340 (L): H 8.177 8.177 7.786 0.391 RESID 341 (A): N 123.844 123.844 119.868 3.976 RESID 341 (A): HA 4.334 4.334 4.142 0.192 RESID 341 (A): C 178.324 178.324 178.213 0.111 RESID 341 (A): CA 53.129 53.129 53.821 -0.692 RESID 341 (A): CB 18.659 18.659 18.506 0.153 RESID 341 (A): H 8.180 8.180 7.607 0.573 RESID 342 (S): N 113.799 113.799 114.567 -0.768 RESID 342 (S): HA 4.395 4.395 4.312 0.083 RESID 342 (S): C 174.975 174.975 176.466 -1.491 RESID 342 (S): CA 58.511 58.511 61.103 -2.592 RESID 342 (S): CB 63.372 63.372 64.133 -0.761 RESID 342 (S): H 8.096 8.096 7.799 0.297 RESID 343 (Q): N 121.045 121.045 120.197 0.848 RESID 343 (Q): HA 4.515 4.515 4.614 -0.099 RESID 343 (Q): C 176.230 176.230 177.408 -1.178 RESID 343 (Q): CA 55.882 55.882 56.928 -1.046 RESID 343 (Q): CB 29.175 29.175 27.820 1.355 RESID 343 (Q): H 8.219 8.219 8.598 -0.379 RESID 344 (Q): N 120.302 120.302 118.061 2.241 RESID 344 (Q): HA 4.398 4.398 4.147 0.251 RESID 344 (Q): CA 55.771 55.771 57.754 -1.983 RESID 344 (Q): CB 29.284 29.284 28.390 0.894 RESID 344 (Q): H 8.238 8.238 7.887 0.351 RESID 345 (N): N 119.326 119.326 117.739 1.587 RESID 345 (N): HA 4.694 4.694 4.764 -0.070 RESID 345 (N): C 175.289 175.289 175.194 0.095 RESID 345 (N): CA 53.413 53.413 54.799 -1.386 RESID 345 (N): CB 38.461 38.461 39.909 -1.448 RESID 345 (N): H 8.408 8.408 7.840 0.568 RESID 346 (Q): N 120.640 120.640 120.166 0.474 RESID 346 (Q): HA 4.057 4.057 4.584 -0.527 RESID 346 (Q): C 176.009 176.009 174.684 1.325 RESID 346 (Q): CA 55.671 55.671 54.813 0.858 RESID 346 (Q): CB 29.049 29.049 30.823 -1.774 RESID 346 (Q): H 8.366 8.366 7.694 0.672 RESID 347 (S): N 116.808 116.808 121.490 -4.682 RESID 347 (S): HA 4.506 4.506 4.421 0.085 RESID 347 (S): C 174.595 174.595 174.829 -0.234 RESID 347 (S): CA 58.548 58.548 58.689 -0.141 RESID 347 (S): CB 64.048 64.048 62.039 2.009 RESID 347 (S): H 8.364 8.364 9.008 -0.644 RESID 348 (G): N 110.627 110.627 116.017 -5.390 RESID 348 (G): H 8.221 8.221 7.836 0.385 RESID 349 (P): C 177.497 177.497 177.265 0.232 RESID 349 (P): CA 63.262 63.262 63.204 0.058 RESID 349 (P): CB 31.949 31.949 32.100 -0.151 RESID 350 (S): N 115.992 115.992 115.405 0.587 RESID 350 (S): C 175.193 175.193 175.266 -0.073 RESID 350 (S): CA 58.568 58.568 58.552 0.016 RESID 350 (S): CB 63.900 63.900 61.308 2.592 RESID 350 (S): H 8.474 8.474 8.284 0.190 RESID 351 (G): N 110.440 110.440 109.800 0.640 RESID 351 (G): H 8.352 8.352 8.115 0.237 RESID 353 (N): CA 53.555 53.555 54.665 -1.110 RESID 353 (N): CB 38.461 38.461 38.818 -0.357 RESID 354 (Q): N 120.218 120.218 117.924 2.294 RESID 354 (Q): HA 4.307 4.307 4.324 -0.017 RESID 354 (Q): C 175.916 175.916 175.621 0.295 RESID 354 (Q): CA 55.948 55.948 54.773 1.175 RESID 354 (Q): CB 29.163 29.163 27.399 1.764 RESID 354 (Q): H 8.388 8.388 8.462 -0.074 RESID 355 (N): N 119.285 119.285 119.468 -0.183 RESID 355 (N): HA 4.697 4.697 4.586 0.111 RESID 355 (N): C 175.114 175.114 175.639 -0.525 RESID 355 (N): CA 53.239 53.239 55.010 -1.771 RESID 355 (N): CB 38.581 38.581 39.321 -0.740 RESID 355 (N): H 8.457 8.457 7.799 0.658 RESID 356 (Q): N 119.185 119.185 118.211 0.974 RESID 356 (Q): HA 4.776 4.776 4.461 0.315 RESID 356 (Q): C 176.405 176.405 175.250 1.155 RESID 356 (Q): CA 55.865 55.865 55.845 0.020 RESID 356 (Q): CB 29.239 29.239 29.313 -0.074 RESID 356 (Q): H 8.469 8.469 8.143 0.326 RESID 357 (G): N 109.452 109.452 115.818 -6.366 RESID 357 (G): C 173.923 173.923 173.621 0.302 RESID 357 (G): CA 45.488 45.488 45.018 0.470 RESID 357 (G): H 8.424 8.424 8.470 -0.046 RESID 358 (N): N 118.477 118.477 119.232 -0.755 RESID 358 (N): HA 4.736 4.736 4.900 -0.164 RESID 358 (N): C 175.184 175.184 176.012 -0.828 RESID 358 (N): CA 53.406 53.406 51.824 1.583 RESID 358 (N): CB 38.470 38.470 39.978 -1.508 RESID 358 (N): H 8.295 8.295 8.360 -0.065 RESID 359 (M): N 120.987 120.987 120.125 0.862 RESID 359 (M): HA 4.482 4.482 4.680 -0.198 RESID 359 (M): C 175.289 175.289 176.101 -0.812 RESID 359 (M): CA 55.358 55.358 56.137 -0.779 RESID 359 (M): CB 33.212 33.212 30.801 2.411 RESID 359 (M): H 8.349 8.349 8.621 -0.272 N HA C CA CB H RESID 314 (G): 1.127 ----- 0.545 -0.139 ----- -0.096 RESID 315 (A): -1.759 -0.022 ----- ----- ----- -0.527 RESID 316 (F): 3.637 -0.262 0.288 ----- ----- 0.634 RESID 317 (S): 2.416 -0.146 1.384 ----- -0.913 0.938 RESID 318 (I): 3.481 -0.123 0.218 0.788 1.362 -0.171 RESID 319 (N): 1.619 -0.179 ----- ----- ----- 0.868 RESID 320 (P): ----- ----- -1.584 ----- ----- ----- RESID 321 (A): -5.450 0.019 ----- -1.508 -0.427 -0.509 RESID 322 (M): 0.405 0.333 -1.685 -2.809 -0.017 -0.383 RESID 323 (M): 2.929 0.063 -0.695 -0.650 0.870 0.326 RESID 324 (A): 1.802 0.133 ----- ----- ----- 0.621 RESID 325 (A): ----- ----- -4.817 -1.549 0.053 ----- RESID 326 (A): 2.305 0.265 -2.113 -1.736 0.499 0.054 RESID 327 (Q): -0.854 0.070 -5.058 -1.728 0.124 0.281 RESID 328 (A): 2.267 0.201 -2.659 -0.901 -0.002 0.104 RESID 329 (A): -0.709 0.083 ----- -1.656 0.082 0.470 RESID 330 (L): 2.384 0.088 0.995 0.218 -0.435 0.450 RESID 331 (Q): 3.842 -0.281 ----- 1.217 -1.017 1.062 RESID 332 (S): 3.764 0.713 ----- ----- ----- -0.225 RESID 333 (S): -0.406 ----- 0.999 ----- ----- 0.361 RESID 334 (W): -1.933 -0.089 0.858 -1.725 1.284 -0.550 RESID 335 (D): -1.458 -0.151 0.923 -0.677 -0.710 -0.425 RESID 336 (M): 2.776 -0.567 -2.523 -2.170 -2.086 -0.228 RESID 337 (M): 1.857 0.231 -1.312 -0.753 0.345 -0.144 RESID 338 (G): 2.946 ----- -0.854 0.098 ----- -0.402 RESID 339 (M): -0.968 0.206 -0.474 -2.292 -0.843 0.444 RESID 340 (L): 3.378 0.043 ----- -1.830 1.665 0.391 RESID 341 (A): 3.976 0.192 0.111 -0.692 0.153 0.573 RESID 342 (S): -0.768 0.083 -1.491 -2.592 -0.761 0.297 RESID 343 (Q): 0.848 -0.099 -1.178 -1.046 1.355 -0.379 RESID 344 (Q): 2.241 0.251 ----- -1.983 0.894 0.351 RESID 345 (N): 1.587 -0.070 0.095 -1.386 -1.448 0.568 RESID 346 (Q): 0.474 -0.527 1.325 0.858 -1.774 0.672 RESID 347 (S): -4.682 0.085 -0.234 -0.141 2.009 -0.644 RESID 348 (G): -5.390 ----- ----- ----- ----- 0.385 RESID 349 (P): ----- ----- 0.232 0.058 -0.151 ----- RESID 350 (S): 0.587 ----- -0.073 0.016 2.592 0.190 RESID 351 (G): 0.640 ----- ----- ----- ----- 0.237 RESID 353 (N): ----- ----- ----- -1.110 -0.357 ----- RESID 354 (Q): 2.294 -0.017 0.295 1.175 1.764 -0.074 RESID 355 (N): -0.183 0.111 -0.525 -1.771 -0.740 0.658 RESID 356 (Q): 0.974 0.315 1.155 0.020 -0.074 0.326 RESID 357 (G): -6.366 ----- 0.302 0.470 ----- -0.046 RESID 358 (N): -0.755 -0.164 -0.828 1.583 -1.508 -0.065 RESID 359 (M): 0.862 -0.198 -0.812 -0.779 2.411 -0.272 DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 41 Average Difference: -0.628 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 41 Average Difference: -0.045 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.625 ppm Count: 34 Average Difference: 0.570 +/- 1.545 ppm DATA CS_STAT_INFO CA RMS: 1.373 ppm Count: 35 Average Difference: 0.775 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 33 Average Difference: -0.127 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 41 Average Difference: -0.149 +/- 0.446 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 313 (F): C 175.149 175.149 175.939 -0.790 RESID 314 (G): N 110.148 110.148 106.911 3.237 RESID 314 (G): C 173.918 173.918 172.480 1.438 RESID 314 (G): CA 45.059 45.059 44.865 0.194 RESID 314 (G): H 8.338 8.338 7.758 0.580 RESID 315 (A): N 123.626 123.626 122.976 0.650 RESID 315 (A): HA 4.251 4.251 4.875 -0.624 RESID 315 (A): H 8.032 8.032 8.012 0.020 RESID 316 (F): N 117.829 117.829 119.972 -2.143 RESID 316 (F): HA 4.463 4.463 4.644 -0.181 RESID 316 (F): C 175.568 175.568 176.613 -1.045 RESID 316 (F): H 8.286 8.286 8.573 -0.287 RESID 317 (S): N 116.896 116.896 119.464 -2.568 RESID 317 (S): HA 4.441 4.441 4.595 -0.154 RESID 317 (S): C 174.661 174.661 173.839 0.822 RESID 317 (S): CB 63.893 63.893 62.305 1.588 RESID 317 (S): H 8.056 8.056 8.737 -0.681 RESID 318 (I): N 121.668 121.668 123.681 -2.013 RESID 318 (I): HA 4.262 4.262 4.384 -0.122 RESID 318 (I): C 175.540 175.540 174.055 1.485 RESID 318 (I): CA 61.601 61.601 61.661 -0.060 RESID 318 (I): CB 39.035 39.035 40.427 -1.392 RESID 318 (I): H 8.047 8.047 7.896 0.151 RESID 319 (N): N 123.549 123.549 128.238 -4.689 RESID 319 (N): HA 4.741 4.741 5.060 -0.319 RESID 319 (N): H 8.419 8.419 8.606 -0.187 RESID 320 (P): C 174.975 174.975 176.953 -1.978 RESID 321 (A): N 121.415 121.415 127.430 -6.015 RESID 321 (A): HA 4.182 4.182 4.071 0.111 RESID 321 (A): CA 53.258 53.258 54.871 -1.613 RESID 321 (A): CB 18.398 18.398 18.773 -0.375 RESID 321 (A): H 8.170 8.170 8.610 -0.440 RESID 322 (M): N 118.223 118.223 115.255 2.968 RESID 322 (M): HA 4.414 4.414 4.157 0.257 RESID 322 (M): C 176.718 176.718 178.269 -1.551 RESID 322 (M): CA 56.000 56.000 58.439 -2.439 RESID 322 (M): CB 32.106 32.106 31.898 0.208 RESID 322 (M): H 8.001 8.001 8.159 -0.158 RESID 323 (M): N 120.466 120.466 118.620 1.846 RESID 323 (M): HA 4.339 4.339 4.237 0.102 RESID 323 (M): C 177.799 177.799 178.424 -0.625 RESID 323 (M): CA 56.191 56.191 58.231 -2.040 RESID 323 (M): CB 31.874 31.874 32.368 -0.494 RESID 323 (M): H 8.011 8.011 7.988 0.023 RESID 324 (A): N 123.816 123.816 122.099 1.717 RESID 324 (A): HA 4.257 4.257 4.104 0.153 RESID 324 (A): H 8.183 8.183 7.481 0.702 RESID 325 (A): C 174.696 174.696 179.427 -4.731 RESID 325 (A): CA 53.257 53.257 54.770 -1.513 RESID 325 (A): CB 18.466 18.466 18.414 0.052 RESID 326 (A): N 122.221 122.221 119.663 2.558 RESID 326 (A): HA 4.331 4.331 4.105 0.226 RESID 326 (A): C 177.381 177.381 179.229 -1.848 RESID 326 (A): CA 52.677 52.677 54.447 -1.770 RESID 326 (A): CB 18.722 18.722 18.375 0.347 RESID 326 (A): H 8.078 8.078 7.886 0.192 RESID 327 (Q): N 118.366 118.366 118.014 0.352 RESID 327 (Q): HA 4.183 4.183 4.220 -0.037 RESID 327 (Q): C 172.918 172.918 178.334 -5.416 RESID 327 (Q): CA 56.701 56.701 57.650 -0.949 RESID 327 (Q): CB 28.906 28.906 28.896 0.010 RESID 327 (Q): H 8.099 8.099 7.573 0.526 RESID 328 (A): N 123.574 123.574 121.359 2.215 RESID 328 (A): HA 4.338 4.338 4.232 0.106 RESID 328 (A): C 176.126 176.126 178.976 -2.850 RESID 328 (A): CA 53.212 53.212 53.854 -0.642 RESID 328 (A): CB 18.520 18.520 18.122 0.398 RESID 328 (A): H 8.107 8.107 7.963 0.144 RESID 329 (A): N 121.502 121.502 121.927 -0.425 RESID 329 (A): HA 4.199 4.199 4.120 0.079 RESID 329 (A): CA 52.809 52.809 54.157 -1.348 RESID 329 (A): CB 18.545 18.545 18.395 0.150 RESID 329 (A): H 7.985 7.985 7.520 0.465 RESID 330 (L): N 120.175 120.175 115.440 4.735 RESID 330 (L): HA 4.258 4.258 4.075 0.183 RESID 330 (L): C 178.078 178.078 177.380 0.698 RESID 330 (L): CA 56.445 56.445 55.645 0.800 RESID 330 (L): CB 41.810 41.810 41.781 0.029 RESID 330 (L): H 7.900 7.900 7.317 0.583 RESID 331 (Q): N 120.194 120.194 119.021 1.173 RESID 331 (Q): HA 4.071 4.071 4.420 -0.349 RESID 331 (Q): CA 56.131 56.131 54.873 1.258 RESID 331 (Q): CB 29.094 29.094 29.632 -0.538 RESID 331 (Q): H 8.310 8.310 7.519 0.791 RESID 332 (S): N 115.944 115.944 121.237 -5.293 RESID 332 (S): HA 4.421 4.421 4.513 -0.092 RESID 332 (S): H 8.245 8.245 8.682 -0.437 RESID 333 (S): N 117.327 117.327 120.434 -3.107 RESID 333 (S): C 174.661 174.661 173.984 0.677 RESID 333 (S): H 8.143 8.143 7.879 0.264 RESID 334 (W): N 123.002 123.002 124.298 -1.296 RESID 334 (W): HA 4.646 4.646 4.875 -0.229 RESID 334 (W): C 176.928 176.928 175.026 1.902 RESID 334 (W): CA 56.099 56.099 56.678 -0.579 RESID 334 (W): CB 31.916 31.916 30.414 1.502 RESID 334 (W): H 8.092 8.092 8.273 -0.181 RESID 335 (D): N 119.016 119.016 120.233 -1.217 RESID 335 (D): HA 4.416 4.416 4.403 0.013 RESID 335 (D): C 176.300 176.300 176.149 0.151 RESID 335 (D): CA 54.354 54.354 54.258 0.096 RESID 335 (D): CB 40.572 40.572 41.654 -1.081 RESID 335 (D): H 8.205 8.205 8.315 -0.110 RESID 336 (M): N 120.419 120.419 117.972 2.447 RESID 336 (M): HA 3.988 3.988 4.609 -0.621 RESID 336 (M): C 175.707 175.707 175.627 0.080 RESID 336 (M): CA 55.159 55.159 56.791 -1.632 RESID 336 (M): CB 31.874 31.874 33.517 -1.643 RESID 336 (M): H 8.063 8.063 8.070 -0.007 RESID 337 (M): N 119.862 119.862 119.814 0.048 RESID 337 (M): HA 4.678 4.678 4.498 0.180 RESID 337 (M): C 177.451 177.451 177.702 -0.251 RESID 337 (M): CA 56.106 56.106 56.431 -0.325 RESID 337 (M): CB 32.013 32.013 32.659 -0.646 RESID 337 (M): H 8.346 8.346 8.300 0.046 RESID 338 (G): N 109.026 109.026 107.625 1.401 RESID 338 (G): C 174.731 174.731 174.400 0.331 RESID 338 (G): CA 45.575 45.575 44.602 0.973 RESID 338 (G): H 8.254 8.254 8.771 -0.517 RESID 339 (M): N 120.118 120.118 121.644 -1.526 RESID 339 (M): HA 4.410 4.410 4.138 0.272 RESID 339 (M): C 176.753 176.753 177.127 -0.374 RESID 339 (M): CA 56.247 56.247 58.587 -2.341 RESID 339 (M): CB 31.844 31.844 32.741 -0.897 RESID 339 (M): H 8.068 8.068 7.675 0.393 RESID 340 (L): N 122.097 122.097 117.927 4.170 RESID 340 (L): HA 4.323 4.323 4.134 0.189 RESID 340 (L): CA 55.336 55.336 56.735 -1.399 RESID 340 (L): CB 41.950 41.950 39.960 1.990 RESID 340 (L): H 8.177 8.177 8.291 -0.114 RESID 341 (A): N 123.844 123.844 120.575 3.269 RESID 341 (A): HA 4.334 4.334 4.129 0.205 RESID 341 (A): C 178.324 178.324 178.817 -0.493 RESID 341 (A): CA 53.129 53.129 54.290 -1.161 RESID 341 (A): CB 18.659 18.659 18.376 0.283 RESID 341 (A): H 8.180 8.180 7.595 0.585 RESID 342 (S): N 113.799 113.799 113.348 0.451 RESID 342 (S): HA 4.395 4.395 4.504 -0.109 RESID 342 (S): C 174.975 174.975 176.735 -1.760 RESID 342 (S): CA 58.511 58.511 60.429 -1.918 RESID 342 (S): CB 63.372 63.372 64.172 -0.800 RESID 342 (S): H 8.096 8.096 7.813 0.283 RESID 343 (Q): N 121.045 121.045 121.068 -0.023 RESID 343 (Q): HA 4.515 4.515 4.098 0.417 RESID 343 (Q): C 176.230 176.230 176.854 -0.624 RESID 343 (Q): CA 55.882 55.882 58.003 -2.121 RESID 343 (Q): CB 29.175 29.175 28.571 0.604 RESID 343 (Q): H 8.219 8.219 8.252 -0.033 RESID 344 (Q): N 120.302 120.302 116.520 3.782 RESID 344 (Q): HA 4.398 4.398 4.095 0.303 RESID 344 (Q): CA 55.771 55.771 57.607 -1.836 RESID 344 (Q): CB 29.284 29.284 28.631 0.653 RESID 344 (Q): H 8.238 8.238 7.832 0.406 RESID 345 (N): N 119.326 119.326 117.453 1.873 RESID 345 (N): HA 4.694 4.694 4.604 0.090 RESID 345 (N): C 175.289 175.289 176.612 -1.323 RESID 345 (N): CA 53.413 53.413 53.586 -0.173 RESID 345 (N): CB 38.461 38.461 39.165 -0.704 RESID 345 (N): H 8.408 8.408 7.721 0.687 RESID 346 (Q): N 120.640 120.640 120.529 0.111 RESID 346 (Q): HA 4.057 4.057 4.327 -0.270 RESID 346 (Q): C 176.009 176.009 174.908 1.101 RESID 346 (Q): CA 55.671 55.671 54.993 0.678 RESID 346 (Q): CB 29.049 29.049 27.667 1.382 RESID 346 (Q): H 8.366 8.366 7.688 0.678 RESID 347 (S): N 116.808 116.808 117.780 -0.972 RESID 347 (S): HA 4.506 4.506 4.448 0.058 RESID 347 (S): C 174.595 174.595 174.689 -0.094 RESID 347 (S): CA 58.548 58.548 59.024 -0.476 RESID 347 (S): CB 64.048 64.048 62.964 1.084 RESID 347 (S): H 8.364 8.364 8.066 0.298 RESID 348 (G): N 110.627 110.627 115.280 -4.653 RESID 348 (G): H 8.221 8.221 8.101 0.120 RESID 349 (P): C 177.497 177.497 177.496 0.001 RESID 349 (P): CA 63.262 63.262 63.177 0.085 RESID 349 (P): CB 31.949 31.949 32.192 -0.243 RESID 350 (S): N 115.992 115.992 114.811 1.181 RESID 350 (S): C 175.193 175.193 174.110 1.083 RESID 350 (S): CA 58.568 58.568 59.524 -0.956 RESID 350 (S): CB 63.900 63.900 62.682 1.218 RESID 350 (S): H 8.474 8.474 8.402 0.072 RESID 351 (G): N 110.440 110.440 110.843 -0.403 RESID 351 (G): H 8.352 8.352 7.878 0.474 RESID 353 (N): CA 53.555 53.555 53.394 0.161 RESID 353 (N): CB 38.461 38.461 39.035 -0.574 RESID 354 (Q): N 120.218 120.218 118.293 1.925 RESID 354 (Q): HA 4.307 4.307 4.006 0.301 RESID 354 (Q): C 175.916 175.916 174.470 1.446 RESID 354 (Q): CA 55.948 55.948 56.563 -0.615 RESID 354 (Q): CB 29.163 29.163 28.665 0.498 RESID 354 (Q): H 8.388 8.388 8.335 0.053 RESID 355 (N): N 119.285 119.285 119.933 -0.648 RESID 355 (N): HA 4.697 4.697 4.872 -0.175 RESID 355 (N): C 175.114 175.114 174.762 0.352 RESID 355 (N): CA 53.239 53.239 53.257 -0.018 RESID 355 (N): CB 38.581 38.581 39.059 -0.478 RESID 355 (N): H 8.457 8.457 8.697 -0.240 RESID 356 (Q): N 119.185 119.185 123.894 -4.709 RESID 356 (Q): HA 4.776 4.776 4.408 0.368 RESID 356 (Q): C 176.405 176.405 176.465 -0.060 RESID 356 (Q): CA 55.865 55.865 55.736 0.129 RESID 356 (Q): CB 29.239 29.239 29.932 -0.693 RESID 356 (Q): H 8.469 8.469 8.570 -0.101 RESID 357 (G): N 109.452 109.452 109.754 -0.302 RESID 357 (G): C 173.923 173.923 174.544 -0.621 RESID 357 (G): CA 45.488 45.488 44.823 0.665 RESID 357 (G): H 8.424 8.424 8.502 -0.078 RESID 358 (N): N 118.477 118.477 121.567 -3.090 RESID 358 (N): HA 4.736 4.736 4.706 0.030 RESID 358 (N): C 175.184 175.184 174.325 0.859 RESID 358 (N): CA 53.406 53.406 52.620 0.786 RESID 358 (N): CB 38.470 38.470 37.559 0.912 RESID 358 (N): H 8.295 8.295 8.603 -0.308 RESID 359 (M): N 120.987 120.987 123.271 -2.284 RESID 359 (M): HA 4.482 4.482 4.555 -0.073 RESID 359 (M): C 175.289 175.289 175.131 0.158 RESID 359 (M): CA 55.358 55.358 54.310 1.048 RESID 359 (M): CB 33.212 33.212 31.447 1.765 RESID 359 (M): H 8.349 8.349 7.944 0.405 N HA C CA CB H RESID 314 (G): 3.237 ----- 1.438 0.194 ----- 0.580 RESID 315 (A): 0.650 -0.624 ----- ----- ----- 0.020 RESID 316 (F): -2.143 -0.181 -1.045 ----- ----- -0.287 RESID 317 (S): -2.568 -0.154 0.822 ----- 1.588 -0.681 RESID 318 (I): -2.013 -0.122 1.485 -0.060 -1.392 0.151 RESID 319 (N): -4.689 -0.319 ----- ----- ----- -0.187 RESID 320 (P): ----- ----- -1.978 ----- ----- ----- RESID 321 (A): -6.015 0.111 ----- -1.613 -0.375 -0.440 RESID 322 (M): 2.968 0.257 -1.551 -2.439 0.208 -0.158 RESID 323 (M): 1.846 0.102 -0.625 -2.040 -0.494 0.023 RESID 324 (A): 1.717 0.153 ----- ----- ----- 0.702 RESID 325 (A): ----- ----- -4.731 -1.513 0.052 ----- RESID 326 (A): 2.558 0.226 -1.848 -1.770 0.347 0.192 RESID 327 (Q): 0.352 -0.037 -5.416 -0.949 0.010 0.526 RESID 328 (A): 2.215 0.106 -2.850 -0.642 0.398 0.144 RESID 329 (A): -0.425 0.079 ----- -1.348 0.150 0.465 RESID 330 (L): 4.735 0.183 0.698 0.800 0.029 0.583 RESID 331 (Q): 1.173 -0.349 ----- 1.258 -0.538 0.791 RESID 332 (S): -5.293 -0.092 ----- ----- ----- -0.437 RESID 333 (S): -3.107 ----- 0.677 ----- ----- 0.264 RESID 334 (W): -1.296 -0.229 1.902 -0.579 1.502 -0.181 RESID 335 (D): -1.217 0.013 0.151 0.096 -1.081 -0.110 RESID 336 (M): 2.447 -0.621 0.080 -1.632 -1.643 -0.007 RESID 337 (M): 0.048 0.180 -0.251 -0.325 -0.646 0.046 RESID 338 (G): 1.401 ----- 0.331 0.973 ----- -0.517 RESID 339 (M): -1.526 0.272 -0.374 -2.341 -0.897 0.393 RESID 340 (L): 4.170 0.189 ----- -1.399 1.990 -0.114 RESID 341 (A): 3.269 0.205 -0.493 -1.161 0.283 0.585 RESID 342 (S): 0.451 -0.109 -1.760 -1.918 -0.800 0.283 RESID 343 (Q): -0.023 0.417 -0.624 -2.121 0.604 -0.033 RESID 344 (Q): 3.782 0.303 ----- -1.836 0.653 0.406 RESID 345 (N): 1.873 0.090 -1.323 -0.173 -0.704 0.687 RESID 346 (Q): 0.111 -0.270 1.101 0.678 1.382 0.678 RESID 347 (S): -0.972 0.058 -0.094 -0.476 1.084 0.298 RESID 348 (G): -4.653 ----- ----- ----- ----- 0.120 RESID 349 (P): ----- ----- 0.001 0.085 -0.243 ----- RESID 350 (S): 1.181 ----- 1.083 -0.956 1.218 0.072 RESID 351 (G): -0.403 ----- ----- ----- ----- 0.474 RESID 353 (N): ----- ----- ----- 0.161 -0.574 ----- RESID 354 (Q): 1.925 0.301 1.446 -0.615 0.498 0.053 RESID 355 (N): -0.648 -0.175 0.352 -0.018 -0.478 -0.240 RESID 356 (Q): -4.709 0.368 -0.060 0.129 -0.693 -0.101 RESID 357 (G): -0.302 ----- -0.621 0.665 ----- -0.078 RESID 358 (N): -3.090 0.030 0.859 0.786 0.912 -0.308 RESID 359 (M): -2.284 -0.073 0.158 1.048 1.765 0.405 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 41 Average Difference: 0.128 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 41 Average Difference: -0.037 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.652 ppm Count: 34 Average Difference: 0.407 +/- 1.625 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 35 Average Difference: 0.601 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 33 Average Difference: -0.125 +/- 0.938 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 41 Average Difference: -0.124 +/- 0.370 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 313 (F): C 175.149 175.149 176.706 -1.557 RESID 314 (G): N 110.148 110.148 112.526 -2.378 RESID 314 (G): C 173.918 173.918 173.502 0.416 RESID 314 (G): CA 45.059 45.059 45.046 0.013 RESID 314 (G): H 8.338 8.338 8.682 -0.344 RESID 315 (A): N 123.626 123.626 121.482 2.144 RESID 315 (A): HA 4.251 4.251 4.377 -0.126 RESID 315 (A): H 8.032 8.032 7.743 0.289 RESID 316 (F): N 117.829 117.829 117.554 0.275 RESID 316 (F): HA 4.463 4.463 4.927 -0.464 RESID 316 (F): C 175.568 175.568 174.017 1.551 RESID 316 (F): H 8.286 8.286 8.157 0.129 RESID 317 (S): N 116.896 116.896 115.855 1.041 RESID 317 (S): HA 4.441 4.441 4.694 -0.253 RESID 317 (S): C 174.661 174.661 174.804 -0.143 RESID 317 (S): CB 63.893 63.893 63.929 -0.036 RESID 317 (S): H 8.056 8.056 7.824 0.232 RESID 318 (I): N 121.668 121.668 123.026 -1.358 RESID 318 (I): HA 4.262 4.262 3.546 0.716 RESID 318 (I): C 175.540 175.540 175.416 0.124 RESID 318 (I): CA 61.601 61.601 63.502 -1.901 RESID 318 (I): CB 39.035 39.035 37.370 1.665 RESID 318 (I): H 8.047 8.047 8.779 -0.732 RESID 319 (N): N 123.549 123.549 119.543 4.006 RESID 319 (N): HA 4.741 4.741 5.056 -0.315 RESID 319 (N): H 8.419 8.419 8.018 0.401 RESID 320 (P): C 174.975 174.975 176.793 -1.818 RESID 321 (A): N 121.415 121.415 128.325 -6.910 RESID 321 (A): HA 4.182 4.182 4.154 0.028 RESID 321 (A): CA 53.258 53.258 54.835 -1.577 RESID 321 (A): CB 18.398 18.398 19.141 -0.743 RESID 321 (A): H 8.170 8.170 8.566 -0.396 RESID 322 (M): N 118.223 118.223 118.307 -0.084 RESID 322 (M): HA 4.414 4.414 4.254 0.160 RESID 322 (M): C 176.718 176.718 177.947 -1.229 RESID 322 (M): CA 56.000 56.000 58.469 -2.469 RESID 322 (M): CB 32.106 32.106 32.595 -0.489 RESID 322 (M): H 8.001 8.001 8.256 -0.255 RESID 323 (M): N 120.466 120.466 118.931 1.535 RESID 323 (M): HA 4.339 4.339 4.244 0.095 RESID 323 (M): C 177.799 177.799 177.738 0.061 RESID 323 (M): CA 56.191 56.191 57.576 -1.385 RESID 323 (M): CB 31.874 31.874 31.727 0.147 RESID 323 (M): H 8.011 8.011 8.062 -0.051 RESID 324 (A): N 123.816 123.816 120.939 2.877 RESID 324 (A): HA 4.257 4.257 4.379 -0.122 RESID 324 (A): H 8.183 8.183 7.592 0.591 RESID 325 (A): C 174.696 174.696 179.441 -4.745 RESID 325 (A): CA 53.257 53.257 54.613 -1.356 RESID 325 (A): CB 18.466 18.466 18.464 0.002 RESID 326 (A): N 122.221 122.221 120.461 1.760 RESID 326 (A): HA 4.331 4.331 4.040 0.291 RESID 326 (A): C 177.381 177.381 179.838 -2.457 RESID 326 (A): CA 52.677 52.677 54.667 -1.990 RESID 326 (A): CB 18.722 18.722 18.208 0.514 RESID 326 (A): H 8.078 8.078 8.003 0.075 RESID 327 (Q): N 118.366 118.366 117.264 1.102 RESID 327 (Q): HA 4.183 4.183 4.094 0.089 RESID 327 (Q): C 172.918 172.918 177.427 -4.509 RESID 327 (Q): CA 56.701 56.701 58.168 -1.467 RESID 327 (Q): CB 28.906 28.906 28.860 0.046 RESID 327 (Q): H 8.099 8.099 7.621 0.478 RESID 328 (A): N 123.574 123.574 119.948 3.626 RESID 328 (A): HA 4.338 4.338 4.578 -0.240 RESID 328 (A): C 176.126 176.126 178.372 -2.246 RESID 328 (A): CA 53.212 53.212 53.209 0.003 RESID 328 (A): CB 18.520 18.520 18.954 -0.434 RESID 328 (A): H 8.107 8.107 7.378 0.729 RESID 329 (A): N 121.502 121.502 121.203 0.299 RESID 329 (A): HA 4.199 4.199 4.198 0.001 RESID 329 (A): CA 52.809 52.809 54.191 -1.382 RESID 329 (A): CB 18.545 18.545 19.105 -0.560 RESID 329 (A): H 7.985 7.985 7.684 0.301 RESID 330 (L): N 120.175 120.175 114.346 5.829 RESID 330 (L): HA 4.258 4.258 4.268 -0.010 RESID 330 (L): C 178.078 178.078 176.626 1.452 RESID 330 (L): CA 56.445 56.445 56.072 0.373 RESID 330 (L): CB 41.810 41.810 41.520 0.290 RESID 330 (L): H 7.900 7.900 7.393 0.507 RESID 331 (Q): N 120.194 120.194 119.384 0.810 RESID 331 (Q): HA 4.071 4.071 4.475 -0.404 RESID 331 (Q): CA 56.131 56.131 54.978 1.153 RESID 331 (Q): CB 29.094 29.094 29.616 -0.522 RESID 331 (Q): H 8.310 8.310 7.560 0.750 RESID 332 (S): N 115.944 115.944 118.573 -2.629 RESID 332 (S): HA 4.421 4.421 4.628 -0.207 RESID 332 (S): H 8.245 8.245 8.447 -0.202 RESID 333 (S): N 117.327 117.327 117.135 0.192 RESID 333 (S): C 174.661 174.661 173.822 0.839 RESID 333 (S): H 8.143 8.143 8.309 -0.166 RESID 334 (W): N 123.002 123.002 125.487 -2.485 RESID 334 (W): HA 4.646 4.646 4.899 -0.253 RESID 334 (W): C 176.928 176.928 175.447 1.481 RESID 334 (W): CA 56.099 56.099 56.567 -0.468 RESID 334 (W): CB 31.916 31.916 30.291 1.625 RESID 334 (W): H 8.092 8.092 7.234 0.858 RESID 335 (D): N 119.016 119.016 120.084 -1.068 RESID 335 (D): HA 4.416 4.416 4.649 -0.233 RESID 335 (D): C 176.300 176.300 175.618 0.682 RESID 335 (D): CA 54.354 54.354 54.161 0.193 RESID 335 (D): CB 40.572 40.572 41.684 -1.112 RESID 335 (D): H 8.205 8.205 8.723 -0.517 RESID 336 (M): N 120.419 120.419 119.074 1.345 RESID 336 (M): HA 3.988 3.988 4.567 -0.579 RESID 336 (M): C 175.707 175.707 177.273 -1.566 RESID 336 (M): CA 55.159 55.159 56.725 -1.566 RESID 336 (M): CB 31.874 31.874 34.058 -2.184 RESID 336 (M): H 8.063 8.063 7.987 0.076 RESID 337 (M): N 119.862 119.862 119.114 0.748 RESID 337 (M): HA 4.678 4.678 4.458 0.220 RESID 337 (M): C 177.451 177.451 178.058 -0.607 RESID 337 (M): CA 56.106 56.106 55.450 0.656 RESID 337 (M): CB 32.013 32.013 31.031 0.982 RESID 337 (M): H 8.346 8.346 8.394 -0.048 RESID 338 (G): N 109.026 109.026 107.068 1.958 RESID 338 (G): C 174.731 174.731 175.311 -0.580 RESID 338 (G): CA 45.575 45.575 46.459 -0.884 RESID 338 (G): H 8.254 8.254 8.903 -0.649 RESID 339 (M): N 120.118 120.118 121.299 -1.181 RESID 339 (M): HA 4.410 4.410 4.173 0.237 RESID 339 (M): C 176.753 176.753 177.200 -0.447 RESID 339 (M): CA 56.247 56.247 58.232 -1.985 RESID 339 (M): CB 31.844 31.844 32.709 -0.865 RESID 339 (M): H 8.068 8.068 7.553 0.515 RESID 340 (L): N 122.097 122.097 119.441 2.656 RESID 340 (L): HA 4.323 4.323 4.090 0.233 RESID 340 (L): CA 55.336 55.336 56.999 -1.663 RESID 340 (L): CB 41.950 41.950 41.604 0.346 RESID 340 (L): H 8.177 8.177 7.644 0.533 RESID 341 (A): N 123.844 123.844 118.852 4.992 RESID 341 (A): HA 4.334 4.334 4.209 0.125 RESID 341 (A): C 178.324 178.324 179.546 -1.222 RESID 341 (A): CA 53.129 53.129 54.377 -1.248 RESID 341 (A): CB 18.659 18.659 18.457 0.202 RESID 341 (A): H 8.180 8.180 7.321 0.859 RESID 342 (S): N 113.799 113.799 113.079 0.720 RESID 342 (S): HA 4.395 4.395 4.377 0.018 RESID 342 (S): C 174.975 174.975 175.759 -0.784 RESID 342 (S): CA 58.511 58.511 60.214 -1.703 RESID 342 (S): CB 63.372 63.372 63.221 0.151 RESID 342 (S): H 8.096 8.096 7.498 0.598 RESID 343 (Q): N 121.045 121.045 119.337 1.708 RESID 343 (Q): HA 4.515 4.515 4.273 0.242 RESID 343 (Q): C 176.230 176.230 176.953 -0.723 RESID 343 (Q): CA 55.882 55.882 56.500 -0.618 RESID 343 (Q): CB 29.175 29.175 27.297 1.878 RESID 343 (Q): H 8.219 8.219 7.681 0.538 RESID 344 (Q): N 120.302 120.302 119.798 0.504 RESID 344 (Q): HA 4.398 4.398 4.113 0.285 RESID 344 (Q): CA 55.771 55.771 57.567 -1.796 RESID 344 (Q): CB 29.284 29.284 28.972 0.312 RESID 344 (Q): H 8.238 8.238 7.881 0.357 RESID 345 (N): N 119.326 119.326 119.954 -0.628 RESID 345 (N): HA 4.694 4.694 4.927 -0.233 RESID 345 (N): C 175.289 175.289 174.991 0.298 RESID 345 (N): CA 53.413 53.413 52.740 0.673 RESID 345 (N): CB 38.461 38.461 38.433 0.028 RESID 345 (N): H 8.408 8.408 7.738 0.670 RESID 346 (Q): N 120.640 120.640 121.828 -1.188 RESID 346 (Q): HA 4.057 4.057 4.419 -0.362 RESID 346 (Q): C 176.009 176.009 176.128 -0.119 RESID 346 (Q): CA 55.671 55.671 57.196 -1.525 RESID 346 (Q): CB 29.049 29.049 28.594 0.455 RESID 346 (Q): H 8.366 8.366 8.786 -0.420 RESID 347 (S): N 116.808 116.808 115.347 1.461 RESID 347 (S): HA 4.506 4.506 4.660 -0.154 RESID 347 (S): C 174.595 174.595 173.314 1.281 RESID 347 (S): CA 58.548 58.548 58.282 0.266 RESID 347 (S): CB 64.048 64.048 63.606 0.442 RESID 347 (S): H 8.364 8.364 8.015 0.349 RESID 348 (G): N 110.627 110.627 109.515 1.112 RESID 348 (G): H 8.221 8.221 7.410 0.811 RESID 349 (P): C 177.497 177.497 176.377 1.120 RESID 349 (P): CA 63.262 63.262 63.809 -0.547 RESID 349 (P): CB 31.949 31.949 32.282 -0.333 RESID 350 (S): N 115.992 115.992 112.884 3.108 RESID 350 (S): C 175.193 175.193 173.749 1.444 RESID 350 (S): CA 58.568 58.568 58.236 0.332 RESID 350 (S): CB 63.900 63.900 62.779 1.121 RESID 350 (S): H 8.474 8.474 7.901 0.573 RESID 351 (G): N 110.440 110.440 110.571 -0.131 RESID 351 (G): H 8.352 8.352 7.572 0.780 RESID 353 (N): CA 53.555 53.555 53.599 -0.044 RESID 353 (N): CB 38.461 38.461 38.865 -0.404 RESID 354 (Q): N 120.218 120.218 117.987 2.231 RESID 354 (Q): HA 4.307 4.307 4.003 0.304 RESID 354 (Q): C 175.916 175.916 174.522 1.394 RESID 354 (Q): CA 55.948 55.948 56.562 -0.614 RESID 354 (Q): CB 29.163 29.163 28.145 1.018 RESID 354 (Q): H 8.388 8.388 8.091 0.297 RESID 355 (N): N 119.285 119.285 121.554 -2.269 RESID 355 (N): HA 4.697 4.697 4.735 -0.038 RESID 355 (N): C 175.114 175.114 174.806 0.308 RESID 355 (N): CA 53.239 53.239 53.579 -0.340 RESID 355 (N): CB 38.581 38.581 38.281 0.300 RESID 355 (N): H 8.457 8.457 8.483 -0.026 RESID 356 (Q): N 119.185 119.185 124.751 -5.566 RESID 356 (Q): HA 4.776 4.776 4.610 0.166 RESID 356 (Q): C 176.405 176.405 176.210 0.195 RESID 356 (Q): CA 55.865 55.865 54.984 0.881 RESID 356 (Q): CB 29.239 29.239 30.456 -1.217 RESID 356 (Q): H 8.469 8.469 8.262 0.207 RESID 357 (G): N 109.452 109.452 107.454 1.998 RESID 357 (G): C 173.923 173.923 174.161 -0.238 RESID 357 (G): CA 45.488 45.488 44.793 0.695 RESID 357 (G): H 8.424 8.424 8.816 -0.392 RESID 358 (N): N 118.477 118.477 119.879 -1.402 RESID 358 (N): HA 4.736 4.736 5.020 -0.284 RESID 358 (N): C 175.184 175.184 175.358 -0.174 RESID 358 (N): CA 53.406 53.406 52.551 0.855 RESID 358 (N): CB 38.470 38.470 39.357 -0.887 RESID 358 (N): H 8.295 8.295 8.207 0.088 RESID 359 (M): N 120.987 120.987 120.485 0.502 RESID 359 (M): HA 4.482 4.482 4.531 -0.049 RESID 359 (M): C 175.289 175.289 176.231 -0.942 RESID 359 (M): CA 55.358 55.358 55.005 0.353 RESID 359 (M): CB 33.212 33.212 31.820 1.393 RESID 359 (M): H 8.349 8.349 8.497 -0.148 N HA C CA CB H RESID 314 (G): -2.378 ----- 0.416 0.013 ----- -0.344 RESID 315 (A): 2.144 -0.126 ----- ----- ----- 0.289 RESID 316 (F): 0.275 -0.464 1.551 ----- ----- 0.129 RESID 317 (S): 1.041 -0.253 -0.143 ----- -0.036 0.232 RESID 318 (I): -1.358 0.716 0.124 -1.901 1.665 -0.732 RESID 319 (N): 4.006 -0.315 ----- ----- ----- 0.401 RESID 320 (P): ----- ----- -1.818 ----- ----- ----- RESID 321 (A): -6.910 0.028 ----- -1.577 -0.743 -0.396 RESID 322 (M): -0.084 0.160 -1.229 -2.469 -0.489 -0.255 RESID 323 (M): 1.535 0.095 0.061 -1.385 0.147 -0.051 RESID 324 (A): 2.877 -0.122 ----- ----- ----- 0.591 RESID 325 (A): ----- ----- -4.745 -1.356 0.002 ----- RESID 326 (A): 1.760 0.291 -2.457 -1.990 0.514 0.075 RESID 327 (Q): 1.102 0.089 -4.509 -1.467 0.046 0.478 RESID 328 (A): 3.626 -0.240 -2.246 0.003 -0.434 0.729 RESID 329 (A): 0.299 0.001 ----- -1.382 -0.560 0.301 RESID 330 (L): 5.829 -0.010 1.452 0.373 0.290 0.507 RESID 331 (Q): 0.810 -0.404 ----- 1.153 -0.522 0.750 RESID 332 (S): -2.629 -0.207 ----- ----- ----- -0.202 RESID 333 (S): 0.192 ----- 0.839 ----- ----- -0.166 RESID 334 (W): -2.485 -0.253 1.481 -0.468 1.625 0.858 RESID 335 (D): -1.068 -0.233 0.682 0.193 -1.112 -0.517 RESID 336 (M): 1.345 -0.579 -1.566 -1.566 -2.184 0.076 RESID 337 (M): 0.748 0.220 -0.607 0.656 0.982 -0.048 RESID 338 (G): 1.958 ----- -0.580 -0.884 ----- -0.649 RESID 339 (M): -1.181 0.237 -0.447 -1.985 -0.865 0.515 RESID 340 (L): 2.656 0.233 ----- -1.663 0.346 0.533 RESID 341 (A): 4.992 0.125 -1.222 -1.248 0.202 0.859 RESID 342 (S): 0.720 0.018 -0.784 -1.703 0.151 0.598 RESID 343 (Q): 1.708 0.242 -0.723 -0.618 1.878 0.538 RESID 344 (Q): 0.504 0.285 ----- -1.796 0.312 0.357 RESID 345 (N): -0.628 -0.233 0.298 0.673 0.028 0.670 RESID 346 (Q): -1.188 -0.362 -0.119 -1.525 0.455 -0.420 RESID 347 (S): 1.461 -0.154 1.281 0.266 0.442 0.349 RESID 348 (G): 1.112 ----- ----- ----- ----- 0.811 RESID 349 (P): ----- ----- 1.120 -0.547 -0.333 ----- RESID 350 (S): 3.108 ----- 1.444 0.332 1.121 0.573 RESID 351 (G): -0.131 ----- ----- ----- ----- 0.780 RESID 353 (N): ----- ----- ----- -0.044 -0.404 ----- RESID 354 (Q): 2.231 0.304 1.394 -0.614 1.018 0.297 RESID 355 (N): -2.269 -0.038 0.308 -0.340 0.300 -0.026 RESID 356 (Q): -5.566 0.166 0.195 0.881 -1.217 0.207 RESID 357 (G): 1.998 ----- -0.238 0.695 ----- -0.392 RESID 358 (N): -1.402 -0.284 -0.174 0.855 -0.887 0.088 RESID 359 (M): 0.502 -0.049 -0.942 0.353 1.393 -0.148 DATA CS_STAT_INFO N RMS: 2.516 ppm Count: 41 Average Difference: -0.519 +/- 2.493 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 41 Average Difference: -0.016 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.566 ppm Count: 34 Average Difference: 0.396 +/- 1.538 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 35 Average Difference: 0.631 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 33 Average Difference: -0.095 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 41 Average Difference: -0.201 +/- 0.441 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 313 (F): C 175.149 175.149 176.073 -0.924 RESID 314 (G): N 110.148 110.148 106.492 3.656 RESID 314 (G): C 173.918 173.918 173.259 0.659 RESID 314 (G): CA 45.059 45.059 44.495 0.564 RESID 314 (G): H 8.338 8.338 7.711 0.627 RESID 315 (A): N 123.626 123.626 120.481 3.145 RESID 315 (A): HA 4.251 4.251 3.983 0.268 RESID 315 (A): H 8.032 8.032 8.226 -0.194 RESID 316 (F): N 117.829 117.829 119.531 -1.702 RESID 316 (F): HA 4.463 4.463 4.599 -0.136 RESID 316 (F): C 175.568 175.568 175.041 0.527 RESID 316 (F): H 8.286 8.286 8.402 -0.116 RESID 317 (S): N 116.896 116.896 115.691 1.205 RESID 317 (S): HA 4.441 4.441 4.310 0.131 RESID 317 (S): C 174.661 174.661 174.298 0.363 RESID 317 (S): CB 63.893 63.893 63.567 0.326 RESID 317 (S): H 8.056 8.056 7.671 0.385 RESID 318 (I): N 121.668 121.668 123.030 -1.362 RESID 318 (I): HA 4.262 4.262 3.983 0.279 RESID 318 (I): C 175.540 175.540 174.423 1.117 RESID 318 (I): CA 61.601 61.601 60.334 1.267 RESID 318 (I): CB 39.035 39.035 37.651 1.384 RESID 318 (I): H 8.047 8.047 7.524 0.523 RESID 319 (N): N 123.549 123.549 127.752 -4.203 RESID 319 (N): HA 4.741 4.741 4.543 0.198 RESID 319 (N): H 8.419 8.419 8.195 0.224 RESID 320 (P): C 174.975 174.975 177.641 -2.666 RESID 321 (A): N 121.415 121.415 127.855 -6.440 RESID 321 (A): HA 4.182 4.182 4.089 0.093 RESID 321 (A): CA 53.258 53.258 54.327 -1.069 RESID 321 (A): CB 18.398 18.398 18.667 -0.269 RESID 321 (A): H 8.170 8.170 8.581 -0.411 RESID 322 (M): N 118.223 118.223 118.721 -0.498 RESID 322 (M): HA 4.414 4.414 4.126 0.288 RESID 322 (M): C 176.718 176.718 177.775 -1.057 RESID 322 (M): CA 56.000 56.000 58.316 -2.316 RESID 322 (M): CB 32.106 32.106 32.318 -0.212 RESID 322 (M): H 8.001 8.001 8.263 -0.262 RESID 323 (M): N 120.466 120.466 118.780 1.686 RESID 323 (M): HA 4.339 4.339 4.174 0.165 RESID 323 (M): C 177.799 177.799 177.518 0.281 RESID 323 (M): CA 56.191 56.191 58.703 -2.512 RESID 323 (M): CB 31.874 31.874 32.618 -0.744 RESID 323 (M): H 8.011 8.011 7.628 0.383 RESID 324 (A): N 123.816 123.816 121.086 2.730 RESID 324 (A): HA 4.257 4.257 4.118 0.139 RESID 324 (A): H 8.183 8.183 7.657 0.526 RESID 325 (A): C 174.696 174.696 179.402 -4.706 RESID 325 (A): CA 53.257 53.257 54.864 -1.607 RESID 325 (A): CB 18.466 18.466 18.330 0.136 RESID 326 (A): N 122.221 122.221 119.527 2.694 RESID 326 (A): HA 4.331 4.331 4.068 0.263 RESID 326 (A): C 177.381 177.381 179.380 -1.999 RESID 326 (A): CA 52.677 52.677 54.811 -2.134 RESID 326 (A): CB 18.722 18.722 18.322 0.400 RESID 326 (A): H 8.078 8.078 8.089 -0.011 RESID 327 (Q): N 118.366 118.366 119.260 -0.894 RESID 327 (Q): HA 4.183 4.183 4.154 0.029 RESID 327 (Q): C 172.918 172.918 178.003 -5.085 RESID 327 (Q): CA 56.701 56.701 58.017 -1.316 RESID 327 (Q): CB 28.906 28.906 28.191 0.716 RESID 327 (Q): H 8.099 8.099 7.485 0.614 RESID 328 (A): N 123.574 123.574 121.563 2.011 RESID 328 (A): HA 4.338 4.338 4.208 0.130 RESID 328 (A): C 176.126 176.126 178.918 -2.792 RESID 328 (A): CA 53.212 53.212 53.982 -0.770 RESID 328 (A): CB 18.520 18.520 18.541 -0.021 RESID 328 (A): H 8.107 8.107 7.665 0.442 RESID 329 (A): N 121.502 121.502 121.118 0.384 RESID 329 (A): HA 4.199 4.199 4.109 0.090 RESID 329 (A): CA 52.809 52.809 54.637 -1.828 RESID 329 (A): CB 18.545 18.545 18.909 -0.364 RESID 329 (A): H 7.985 7.985 7.976 0.009 RESID 330 (L): N 120.175 120.175 118.609 1.566 RESID 330 (L): HA 4.258 4.258 4.184 0.074 RESID 330 (L): C 178.078 178.078 178.541 -0.463 RESID 330 (L): CA 56.445 56.445 57.146 -0.701 RESID 330 (L): CB 41.810 41.810 41.397 0.413 RESID 330 (L): H 7.900 7.900 7.900 -0.000 RESID 331 (Q): N 120.194 120.194 117.992 2.202 RESID 331 (Q): HA 4.071 4.071 4.248 -0.177 RESID 331 (Q): CA 56.131 56.131 56.230 -0.099 RESID 331 (Q): CB 29.094 29.094 27.213 1.881 RESID 331 (Q): H 8.310 8.310 7.599 0.711 RESID 332 (S): N 115.944 115.944 114.868 1.076 RESID 332 (S): HA 4.421 4.421 4.644 -0.223 RESID 332 (S): H 8.245 8.245 8.134 0.111 RESID 333 (S): N 117.327 117.327 118.044 -0.717 RESID 333 (S): C 174.661 174.661 173.576 1.085 RESID 333 (S): H 8.143 8.143 7.506 0.637 RESID 334 (W): N 123.002 123.002 124.069 -1.067 RESID 334 (W): HA 4.646 4.646 4.892 -0.246 RESID 334 (W): C 176.928 176.928 175.210 1.718 RESID 334 (W): CA 56.099 56.099 56.908 -0.809 RESID 334 (W): CB 31.916 31.916 30.552 1.364 RESID 334 (W): H 8.092 8.092 7.628 0.464 RESID 335 (D): N 119.016 119.016 123.219 -4.203 RESID 335 (D): HA 4.416 4.416 4.614 -0.198 RESID 335 (D): C 176.300 176.300 175.568 0.732 RESID 335 (D): CA 54.354 54.354 54.510 -0.156 RESID 335 (D): CB 40.572 40.572 40.351 0.221 RESID 335 (D): H 8.205 8.205 8.296 -0.091 RESID 336 (M): N 120.419 120.419 118.870 1.549 RESID 336 (M): HA 3.988 3.988 4.735 -0.747 RESID 336 (M): C 175.707 175.707 177.284 -1.577 RESID 336 (M): CA 55.159 55.159 56.088 -0.929 RESID 336 (M): CB 31.874 31.874 33.433 -1.559 RESID 336 (M): H 8.063 8.063 8.281 -0.218 RESID 337 (M): N 119.862 119.862 118.729 1.133 RESID 337 (M): HA 4.678 4.678 4.602 0.076 RESID 337 (M): C 177.451 177.451 176.633 0.818 RESID 337 (M): CA 56.106 56.106 55.853 0.253 RESID 337 (M): CB 32.013 32.013 32.935 -0.922 RESID 337 (M): H 8.346 8.346 8.065 0.281 RESID 338 (G): N 109.026 109.026 108.159 0.867 RESID 338 (G): C 174.731 174.731 175.243 -0.512 RESID 338 (G): CA 45.575 45.575 45.421 0.154 RESID 338 (G): H 8.254 8.254 8.217 0.037 RESID 339 (M): N 120.118 120.118 118.717 1.401 RESID 339 (M): HA 4.410 4.410 4.130 0.280 RESID 339 (M): C 176.753 176.753 177.651 -0.898 RESID 339 (M): CA 56.247 56.247 57.795 -1.548 RESID 339 (M): CB 31.844 31.844 32.443 -0.599 RESID 339 (M): H 8.068 8.068 8.154 -0.086 RESID 340 (L): N 122.097 122.097 118.849 3.248 RESID 340 (L): HA 4.323 4.323 4.070 0.253 RESID 340 (L): CA 55.336 55.336 57.057 -1.721 RESID 340 (L): CB 41.950 41.950 40.958 0.992 RESID 340 (L): H 8.177 8.177 7.949 0.228 RESID 341 (A): N 123.844 123.844 120.752 3.092 RESID 341 (A): HA 4.334 4.334 4.174 0.160 RESID 341 (A): C 178.324 178.324 178.989 -0.665 RESID 341 (A): CA 53.129 53.129 54.570 -1.441 RESID 341 (A): CB 18.659 18.659 18.613 0.046 RESID 341 (A): H 8.180 8.180 7.898 0.282 RESID 342 (S): N 113.799 113.799 112.181 1.618 RESID 342 (S): HA 4.395 4.395 4.513 -0.118 RESID 342 (S): C 174.975 174.975 176.622 -1.647 RESID 342 (S): CA 58.511 58.511 59.140 -0.629 RESID 342 (S): CB 63.372 63.372 63.927 -0.555 RESID 342 (S): H 8.096 8.096 7.691 0.405 RESID 343 (Q): N 121.045 121.045 121.298 -0.253 RESID 343 (Q): HA 4.515 4.515 4.248 0.267 RESID 343 (Q): C 176.230 176.230 178.280 -2.050 RESID 343 (Q): CA 55.882 55.882 57.980 -2.098 RESID 343 (Q): CB 29.175 29.175 28.628 0.547 RESID 343 (Q): H 8.219 8.219 8.165 0.054 RESID 344 (Q): N 120.302 120.302 117.133 3.169 RESID 344 (Q): HA 4.398 4.398 4.286 0.112 RESID 344 (Q): CA 55.771 55.771 56.961 -1.190 RESID 344 (Q): CB 29.284 29.284 28.981 0.303 RESID 344 (Q): H 8.238 8.238 7.569 0.669 RESID 345 (N): N 119.326 119.326 115.377 3.949 RESID 345 (N): HA 4.694 4.694 5.267 -0.573 RESID 345 (N): C 175.289 175.289 175.165 0.124 RESID 345 (N): CA 53.413 53.413 52.197 1.216 RESID 345 (N): CB 38.461 38.461 38.837 -0.376 RESID 345 (N): H 8.408 8.408 7.393 1.015 RESID 346 (Q): N 120.640 120.640 120.501 0.139 RESID 346 (Q): HA 4.057 4.057 4.330 -0.273 RESID 346 (Q): C 176.009 176.009 176.533 -0.524 RESID 346 (Q): CA 55.671 55.671 57.823 -2.152 RESID 346 (Q): CB 29.049 29.049 29.710 -0.662 RESID 346 (Q): H 8.366 8.366 7.960 0.406 RESID 347 (S): N 116.808 116.808 113.463 3.345 RESID 347 (S): HA 4.506 4.506 4.591 -0.085 RESID 347 (S): C 174.595 174.595 174.364 0.231 RESID 347 (S): CA 58.548 58.548 56.828 1.720 RESID 347 (S): CB 64.048 64.048 61.892 2.156 RESID 347 (S): H 8.364 8.364 8.211 0.153 RESID 348 (G): N 110.627 110.627 111.235 -0.608 RESID 348 (G): H 8.221 8.221 7.507 0.714 RESID 349 (P): C 177.497 177.497 176.853 0.644 RESID 349 (P): CA 63.262 63.262 63.792 -0.530 RESID 349 (P): CB 31.949 31.949 32.282 -0.333 RESID 350 (S): N 115.992 115.992 116.457 -0.465 RESID 350 (S): C 175.193 175.193 175.168 0.025 RESID 350 (S): CA 58.568 58.568 57.352 1.216 RESID 350 (S): CB 63.900 63.900 63.011 0.889 RESID 350 (S): H 8.474 8.474 7.809 0.665 RESID 351 (G): N 110.440 110.440 112.395 -1.955 RESID 351 (G): H 8.352 8.352 8.850 -0.498 RESID 353 (N): CA 53.555 53.555 53.286 0.269 RESID 353 (N): CB 38.461 38.461 37.682 0.779 RESID 354 (Q): N 120.218 120.218 121.569 -1.351 RESID 354 (Q): HA 4.307 4.307 4.469 -0.162 RESID 354 (Q): C 175.916 175.916 174.828 1.088 RESID 354 (Q): CA 55.948 55.948 55.128 0.820 RESID 354 (Q): CB 29.163 29.163 28.447 0.716 RESID 354 (Q): H 8.388 8.388 7.908 0.480 RESID 355 (N): N 119.285 119.285 122.454 -3.169 RESID 355 (N): HA 4.697 4.697 4.897 -0.201 RESID 355 (N): C 175.114 175.114 174.954 0.160 RESID 355 (N): CA 53.239 53.239 53.125 0.114 RESID 355 (N): CB 38.581 38.581 38.998 -0.417 RESID 355 (N): H 8.457 8.457 8.734 -0.277 RESID 356 (Q): N 119.185 119.185 123.625 -4.440 RESID 356 (Q): HA 4.776 4.776 4.493 0.283 RESID 356 (Q): C 176.405 176.405 175.792 0.613 RESID 356 (Q): CA 55.865 55.865 55.714 0.151 RESID 356 (Q): CB 29.239 29.239 28.818 0.421 RESID 356 (Q): H 8.469 8.469 8.641 -0.172 RESID 357 (G): N 109.452 109.452 111.878 -2.426 RESID 357 (G): C 173.923 173.923 173.816 0.107 RESID 357 (G): CA 45.488 45.488 45.426 0.062 RESID 357 (G): H 8.424 8.424 8.577 -0.153 RESID 358 (N): N 118.477 118.477 119.034 -0.557 RESID 358 (N): HA 4.736 4.736 4.842 -0.106 RESID 358 (N): C 175.184 175.184 175.320 -0.136 RESID 358 (N): CA 53.406 53.406 53.075 0.331 RESID 358 (N): CB 38.470 38.470 38.612 -0.142 RESID 358 (N): H 8.295 8.295 8.618 -0.324 RESID 359 (M): N 120.987 120.987 117.305 3.682 RESID 359 (M): HA 4.482 4.482 4.097 0.385 RESID 359 (M): C 175.289 175.289 174.120 1.169 RESID 359 (M): CA 55.358 55.358 56.017 -0.659 RESID 359 (M): CB 33.212 33.212 31.566 1.646 RESID 359 (M): H 8.349 8.349 8.263 0.086 N HA C CA CB H RESID 314 (G): 3.656 ----- 0.659 0.564 ----- 0.627 RESID 315 (A): 3.145 0.268 ----- ----- ----- -0.194 RESID 316 (F): -1.702 -0.136 0.527 ----- ----- -0.116 RESID 317 (S): 1.205 0.131 0.363 ----- 0.326 0.385 RESID 318 (I): -1.362 0.279 1.117 1.267 1.384 0.523 RESID 319 (N): -4.203 0.198 ----- ----- ----- 0.224 RESID 320 (P): ----- ----- -2.666 ----- ----- ----- RESID 321 (A): -6.440 0.093 ----- -1.069 -0.269 -0.411 RESID 322 (M): -0.498 0.288 -1.057 -2.316 -0.212 -0.262 RESID 323 (M): 1.686 0.165 0.281 -2.512 -0.744 0.383 RESID 324 (A): 2.730 0.139 ----- ----- ----- 0.526 RESID 325 (A): ----- ----- -4.706 -1.607 0.136 ----- RESID 326 (A): 2.694 0.263 -1.999 -2.134 0.400 -0.011 RESID 327 (Q): -0.894 0.029 -5.085 -1.316 0.716 0.614 RESID 328 (A): 2.011 0.130 -2.792 -0.770 -0.021 0.442 RESID 329 (A): 0.384 0.090 ----- -1.828 -0.364 0.009 RESID 330 (L): 1.566 0.074 -0.463 -0.701 0.413 -0.000 RESID 331 (Q): 2.202 -0.177 ----- -0.099 1.881 0.711 RESID 332 (S): 1.076 -0.223 ----- ----- ----- 0.111 RESID 333 (S): -0.717 ----- 1.085 ----- ----- 0.637 RESID 334 (W): -1.067 -0.246 1.718 -0.809 1.364 0.464 RESID 335 (D): -4.203 -0.198 0.732 -0.156 0.221 -0.091 RESID 336 (M): 1.549 -0.747 -1.577 -0.929 -1.559 -0.218 RESID 337 (M): 1.133 0.076 0.818 0.253 -0.922 0.281 RESID 338 (G): 0.867 ----- -0.512 0.154 ----- 0.037 RESID 339 (M): 1.401 0.280 -0.898 -1.548 -0.599 -0.086 RESID 340 (L): 3.248 0.253 ----- -1.721 0.992 0.228 RESID 341 (A): 3.092 0.160 -0.665 -1.441 0.046 0.282 RESID 342 (S): 1.618 -0.118 -1.647 -0.629 -0.555 0.405 RESID 343 (Q): -0.253 0.267 -2.050 -2.098 0.547 0.054 RESID 344 (Q): 3.169 0.112 ----- -1.190 0.303 0.669 RESID 345 (N): 3.949 -0.573 0.124 1.216 -0.376 1.015 RESID 346 (Q): 0.139 -0.273 -0.524 -2.152 -0.662 0.406 RESID 347 (S): 3.345 -0.085 0.231 1.720 2.156 0.153 RESID 348 (G): -0.608 ----- ----- ----- ----- 0.714 RESID 349 (P): ----- ----- 0.644 -0.530 -0.333 ----- RESID 350 (S): -0.465 ----- 0.025 1.216 0.889 0.665 RESID 351 (G): -1.955 ----- ----- ----- ----- -0.498 RESID 353 (N): ----- ----- ----- 0.269 0.779 ----- RESID 354 (Q): -1.351 -0.162 1.088 0.820 0.716 0.480 RESID 355 (N): -3.169 -0.201 0.160 0.114 -0.417 -0.277 RESID 356 (Q): -4.440 0.283 0.613 0.151 0.421 -0.172 RESID 357 (G): -2.426 ----- 0.107 0.062 ----- -0.153 RESID 358 (N): -0.557 -0.106 -0.136 0.331 -0.142 -0.324 RESID 359 (M): 3.682 0.385 1.169 -0.659 1.646 0.086 DATA CS_STAT_INFO N RMS: 2.523 ppm Count: 41 Average Difference: -0.323 +/- 2.533 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 41 Average Difference: -0.046 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.638 ppm Count: 34 Average Difference: 0.478 +/- 1.591 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 35 Average Difference: 0.574 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 0.867 ppm Count: 33 Average Difference: -0.247 +/- 0.844 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 41 Average Difference: -0.203 +/- 0.367 ppm