For BMRB entry 19315: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.618 -0.156 RESID 324 (S): CB 64.065 64.065 63.411 0.654 RESID 325 (K): N 123.560 123.560 126.157 -2.597 RESID 325 (K): HA 4.519 4.519 4.385 0.134 RESID 325 (K): CA 56.536 56.536 55.872 0.664 RESID 325 (K): CB 33.117 33.117 32.743 0.374 RESID 325 (K): H 8.444 8.444 8.592 -0.148 RESID 326 (K): N 123.888 123.888 120.506 3.382 RESID 326 (K): HA 4.363 4.363 4.147 0.215 RESID 326 (K): CA 56.617 56.617 56.657 -0.040 RESID 326 (K): CB 33.080 33.080 31.770 1.310 RESID 326 (K): H 8.516 8.516 8.344 0.172 RESID 327 (C): N 120.545 120.545 121.350 -0.805 RESID 327 (C): HA 4.505 4.505 4.879 -0.374 RESID 327 (C): CA 58.350 58.350 57.841 0.509 RESID 327 (C): CB 28.230 28.230 28.926 -0.696 RESID 327 (C): H 8.464 8.464 7.891 0.573 RESID 328 (D): N 122.777 122.777 118.918 3.859 RESID 328 (D): HA 4.534 4.534 4.374 0.160 RESID 328 (D): CA 54.556 54.556 55.118 -0.562 RESID 328 (D): CB 40.982 40.982 40.277 0.705 RESID 328 (D): H 8.462 8.462 8.516 -0.054 RESID 329 (D): N 120.251 120.251 119.623 0.628 RESID 329 (D): HA 4.627 4.627 4.523 0.104 RESID 329 (D): CA 54.556 54.556 54.827 -0.271 RESID 329 (D): CB 41.265 41.265 41.312 -0.047 RESID 329 (D): H 8.175 8.175 8.012 0.163 RESID 330 (D): CA 54.544 54.544 53.729 0.815 RESID 330 (D): CB 40.862 40.862 43.234 -2.372 RESID 331 (S): N 116.113 116.113 114.536 1.577 RESID 331 (S): HA 4.369 4.369 4.353 0.016 RESID 331 (S): CA 59.415 59.415 59.257 0.158 RESID 331 (S): CB 63.815 63.815 63.119 0.696 RESID 331 (S): H 8.306 8.306 8.637 -0.331 RESID 332 (E): N 122.479 122.479 119.443 3.036 RESID 332 (E): HA 4.348 4.348 4.215 0.133 RESID 332 (E): CA 57.103 57.103 57.764 -0.661 RESID 332 (E): CB 30.020 30.020 29.407 0.613 RESID 332 (E): H 8.452 8.452 8.322 0.130 RESID 333 (T): N 114.075 114.075 110.882 3.193 RESID 333 (T): HA 4.280 4.280 4.404 -0.124 RESID 333 (T): CA 62.585 62.585 62.102 0.483 RESID 333 (T): CB 69.714 69.714 69.017 0.697 RESID 333 (T): H 8.107 8.107 7.668 0.439 RESID 334 (S): N 117.720 117.720 118.156 -0.436 RESID 334 (S): HA 4.391 4.391 4.811 -0.420 RESID 334 (S): CA 59.127 59.127 57.550 1.577 RESID 334 (S): CB 63.502 63.502 65.554 -2.052 RESID 334 (S): H 8.281 8.281 7.541 0.740 RESID 335 (N): N 120.849 120.849 125.374 -4.525 RESID 335 (N): HA 4.685 4.685 4.654 0.031 RESID 335 (N): CA 53.725 53.725 55.728 -2.003 RESID 335 (N): CB 38.865 38.865 39.107 -0.242 RESID 335 (N): H 8.364 8.364 9.138 -0.774 RESID 336 (W): N 121.716 121.716 119.633 2.083 RESID 336 (W): HA 4.600 4.600 4.617 -0.017 RESID 336 (W): CA 58.250 58.250 58.616 -0.366 RESID 336 (W): CB 29.442 29.442 29.398 0.044 RESID 336 (W): H 8.071 8.071 8.331 -0.260 RESID 337 (I): N 122.887 122.887 120.503 2.384 RESID 337 (I): HA 3.966 3.966 2.939 1.027 RESID 337 (I): CA 61.674 61.674 63.356 -1.682 RESID 337 (I): CB 38.805 38.805 36.463 2.342 RESID 337 (I): H 7.920 7.920 7.505 0.415 RESID 338 (A): N 126.913 126.913 122.146 4.767 RESID 338 (A): HA 4.184 4.184 4.169 0.015 RESID 338 (A): CA 53.057 53.057 54.660 -1.603 RESID 338 (A): CB 19.087 19.087 18.486 0.601 RESID 338 (A): H 8.099 8.099 7.681 0.418 RESID 339 (A): N 122.081 122.081 118.711 3.370 RESID 339 (A): HA 4.364 4.364 4.342 0.022 RESID 339 (A): CA 52.892 52.892 53.510 -0.618 RESID 339 (A): CB 19.423 19.423 19.603 -0.180 RESID 339 (A): H 8.119 8.119 7.609 0.510 RESID 340 (N): N 117.397 117.397 114.945 2.452 RESID 340 (N): HA 5.008 5.008 5.468 -0.460 RESID 340 (N): CA 53.423 53.423 52.875 0.548 RESID 340 (N): CB 39.299 39.299 40.431 -1.132 RESID 340 (N): H 8.425 8.425 7.893 0.532 RESID 341 (T): N 111.761 111.761 112.224 -0.463 RESID 341 (T): HA 5.387 5.387 5.283 0.104 RESID 341 (T): CA 61.310 61.310 61.493 -0.183 RESID 341 (T): CB 71.825 71.825 71.260 0.565 RESID 341 (T): H 7.800 7.800 7.566 0.234 RESID 342 (K): N 122.431 122.431 122.736 -0.305 RESID 342 (K): HA 4.542 4.542 4.663 -0.121 RESID 342 (K): CA 55.551 55.551 54.608 0.943 RESID 342 (K): CB 37.098 37.098 36.521 0.577 RESID 342 (K): H 8.764 8.764 9.211 -0.447 RESID 343 (E): N 118.450 118.450 119.227 -0.777 RESID 343 (E): HA 4.626 4.626 4.823 -0.197 RESID 343 (E): CA 54.605 54.605 54.961 -0.356 RESID 343 (E): CB 32.034 32.034 32.337 -0.303 RESID 343 (E): H 7.840 7.840 8.511 -0.671 RESID 344 (C): N 124.814 124.814 122.632 2.182 RESID 344 (C): HA 3.861 3.861 4.291 -0.430 RESID 344 (C): CA 56.215 56.215 56.852 -0.637 RESID 344 (C): CB 31.072 31.072 27.629 3.443 RESID 344 (C): H 8.442 8.442 8.381 0.061 RESID 345 (P): HA 4.133 4.133 4.254 -0.121 RESID 345 (P): CA 63.482 63.482 64.113 -0.631 RESID 345 (P): CB 32.365 32.365 31.177 1.188 RESID 346 (K): N 121.802 121.802 117.954 3.848 RESID 346 (K): HA 4.339 4.339 4.206 0.133 RESID 346 (K): CA 56.990 56.990 56.834 0.156 RESID 346 (K): CB 33.247 33.247 33.281 -0.034 RESID 346 (K): H 9.097 9.097 7.650 1.447 RESID 347 (C): N 119.802 119.802 114.779 5.023 RESID 347 (C): HA 4.843 4.843 4.715 0.128 RESID 347 (C): CA 59.186 59.186 57.770 1.417 RESID 347 (C): CB 31.533 31.533 28.714 2.819 RESID 347 (C): H 8.579 8.579 7.642 0.937 RESID 348 (H): N 116.272 116.272 116.627 -0.355 RESID 348 (H): HA 4.455 4.455 4.265 0.190 RESID 348 (H): CA 57.580 57.580 56.770 0.810 RESID 348 (H): CB 25.861 25.861 26.711 -0.850 RESID 348 (H): H 7.677 7.677 7.767 -0.090 RESID 349 (V): N 121.807 121.807 120.018 1.789 RESID 349 (V): HA 4.262 4.262 4.267 -0.005 RESID 349 (V): CA 63.720 63.720 61.689 2.031 RESID 349 (V): CB 32.061 32.061 32.149 -0.088 RESID 349 (V): H 8.419 8.419 7.465 0.954 RESID 350 (T): N 121.010 121.010 121.124 -0.114 RESID 350 (T): HA 4.498 4.498 4.542 -0.044 RESID 350 (T): CA 64.184 64.184 62.843 1.341 RESID 350 (T): CB 69.914 69.914 68.592 1.322 RESID 350 (T): H 8.351 8.351 8.719 -0.368 RESID 351 (I): N 125.134 125.134 126.218 -1.084 RESID 351 (I): HA 4.640 4.640 4.708 -0.068 RESID 351 (I): CA 59.764 59.764 59.338 0.426 RESID 351 (I): CB 41.528 41.528 41.979 -0.451 RESID 351 (I): H 9.122 9.122 8.981 0.141 RESID 352 (E): N 124.856 124.856 125.886 -1.030 RESID 352 (E): HA 5.018 5.018 4.917 0.101 RESID 352 (E): CA 54.444 54.444 54.689 -0.245 RESID 352 (E): CB 32.040 32.040 32.417 -0.377 RESID 352 (E): H 8.182 8.182 8.564 -0.382 RESID 353 (K): N 125.146 125.146 121.510 3.636 RESID 353 (K): HA 3.603 3.603 3.590 0.013 RESID 353 (K): CA 56.558 56.558 55.446 1.112 RESID 353 (K): CB 32.862 32.862 32.381 0.481 RESID 353 (K): H 7.979 7.979 8.310 -0.331 RESID 354 (D): N 126.881 126.881 125.312 1.569 RESID 354 (D): HA 4.657 4.657 4.678 -0.021 RESID 354 (D): CA 53.240 53.240 53.396 -0.156 RESID 354 (D): CB 41.439 41.439 41.979 -0.540 RESID 354 (D): H 8.278 8.278 8.524 -0.246 RESID 355 (G): N 109.705 109.705 107.151 2.554 RESID 355 (G): CA 45.211 45.211 44.058 1.153 RESID 355 (G): H 8.047 8.047 7.701 0.346 RESID 356 (G): N 107.360 107.360 108.259 -0.899 RESID 356 (G): CA 45.561 45.561 45.017 0.544 RESID 356 (G): H 8.382 8.382 8.495 -0.113 RESID 357 (S): N 114.405 114.405 117.026 -2.621 RESID 357 (S): HA 4.420 4.420 4.465 -0.045 RESID 357 (S): CA 57.440 57.440 57.251 0.189 RESID 357 (S): CB 64.250 64.250 64.814 -0.564 RESID 357 (S): H 7.848 7.848 8.358 -0.510 RESID 358 (N): N 119.779 119.779 116.678 3.101 RESID 358 (N): HA 4.791 4.791 4.804 -0.013 RESID 358 (N): CA 54.270 54.270 53.906 0.364 RESID 358 (N): CB 39.487 39.487 39.085 0.402 RESID 358 (N): H 8.876 8.876 8.710 0.166 RESID 359 (H): N 120.336 120.336 120.175 0.161 RESID 359 (H): HA 3.345 3.345 4.717 -1.372 RESID 359 (H): CA 53.946 53.946 55.946 -2.000 RESID 359 (H): CB 26.960 26.960 29.642 -2.682 RESID 359 (H): H 7.985 7.985 8.144 -0.159 RESID 360 (M): N 129.038 129.038 125.062 3.976 RESID 360 (M): HA 4.486 4.486 4.970 -0.484 RESID 360 (M): CA 52.448 52.448 54.323 -1.875 RESID 360 (M): CB 30.449 30.449 35.220 -4.771 RESID 360 (M): H 8.736 8.736 8.209 0.527 RESID 361 (V): N 120.803 120.803 119.069 1.734 RESID 361 (V): HA 4.406 4.406 4.663 -0.257 RESID 361 (V): CA 60.918 60.918 60.776 0.142 RESID 361 (V): CB 33.523 33.523 33.182 0.341 RESID 361 (V): H 7.724 7.724 7.888 -0.164 RESID 362 (C): N 130.486 130.486 125.645 4.841 RESID 362 (C): HA 4.061 4.061 4.517 -0.456 RESID 362 (C): CA 61.870 61.870 59.646 2.224 RESID 362 (C): CB 31.457 31.457 28.692 2.765 RESID 362 (C): H 9.336 9.336 8.635 0.701 RESID 363 (R): N 125.072 125.072 126.074 -1.002 RESID 363 (R): HA 4.233 4.233 4.217 0.016 RESID 363 (R): CA 56.645 56.645 57.594 -0.949 RESID 363 (R): CB 30.264 30.264 30.518 -0.254 RESID 363 (R): H 7.912 7.912 8.733 -0.821 RESID 364 (N): N 124.371 124.371 119.822 4.549 RESID 364 (N): HA 4.760 4.760 4.641 0.119 RESID 364 (N): CA 53.160 53.160 53.236 -0.076 RESID 364 (N): CB 38.128 38.128 39.158 -1.030 RESID 364 (N): H 9.468 9.468 7.791 1.677 RESID 365 (Q): N 129.368 129.368 125.454 3.914 RESID 365 (Q): HA 3.982 3.982 4.159 -0.177 RESID 365 (Q): CA 58.109 58.109 58.122 -0.013 RESID 365 (Q): CB 28.170 28.170 28.067 0.103 RESID 365 (Q): H 9.428 9.428 8.741 0.687 RESID 366 (N): N 115.099 115.099 116.865 -1.766 RESID 366 (N): HA 4.766 4.766 4.692 0.074 RESID 366 (N): CA 53.479 53.479 53.706 -0.227 RESID 366 (N): CB 38.813 38.813 40.050 -1.237 RESID 366 (N): H 7.977 7.977 8.312 -0.335 RESID 367 (C): N 124.097 124.097 118.162 5.935 RESID 367 (C): HA 4.363 4.363 4.662 -0.299 RESID 367 (C): CA 60.880 60.880 59.265 1.615 RESID 367 (C): CB 32.564 32.564 29.996 2.568 RESID 367 (C): H 8.134 8.134 7.700 0.434 RESID 368 (K): N 109.366 109.366 118.763 -9.397 RESID 368 (K): HA 4.175 4.175 4.058 0.117 RESID 368 (K): CA 57.874 57.874 57.218 0.656 RESID 368 (K): CB 29.631 29.631 29.582 0.049 RESID 368 (K): H 7.838 7.838 8.273 -0.435 RESID 369 (A): N 125.636 125.636 121.502 4.134 RESID 369 (A): HA 4.213 4.213 4.338 -0.125 RESID 369 (A): CA 54.250 54.250 52.060 2.190 RESID 369 (A): CB 20.047 20.047 20.761 -0.714 RESID 369 (A): H 8.957 8.957 7.399 1.558 RESID 370 (E): N 117.214 117.214 120.260 -3.046 RESID 370 (E): HA 5.713 5.713 5.490 0.223 RESID 370 (E): CA 54.654 54.654 55.058 -0.404 RESID 370 (E): CB 31.640 31.640 32.181 -0.541 RESID 370 (E): H 8.437 8.437 8.318 0.119 RESID 371 (F): N 122.060 122.060 118.115 3.945 RESID 371 (F): HA 5.586 5.586 5.192 0.394 RESID 371 (F): CA 55.373 55.373 55.577 -0.204 RESID 371 (F): CB 41.679 41.679 41.169 0.510 RESID 371 (F): H 8.689 8.689 8.295 0.394 RESID 372 (C): N 122.420 122.420 119.297 3.123 RESID 372 (C): HA 5.232 5.232 4.822 0.410 RESID 372 (C): CA 56.771 56.771 57.993 -1.222 RESID 372 (C): CB 33.620 33.620 28.912 4.708 RESID 372 (C): H 8.686 8.686 8.536 0.150 RESID 373 (W): N 130.488 130.488 129.138 1.350 RESID 373 (W): HA 4.246 4.246 4.550 -0.304 RESID 373 (W): CA 60.476 60.476 60.478 -0.002 RESID 373 (W): CB 31.934 31.934 29.975 1.959 RESID 373 (W): H 9.841 9.841 9.175 0.666 RESID 374 (V): N 117.253 117.253 117.171 0.082 RESID 374 (V): HA 3.480 3.480 3.678 -0.198 RESID 374 (V): CA 66.315 66.315 66.757 -0.442 RESID 374 (V): CB 32.890 32.890 32.055 0.835 RESID 374 (V): H 8.979 8.979 7.803 1.176 RESID 375 (C): N 116.139 116.139 113.011 3.128 RESID 375 (C): HA 4.873 4.873 4.606 0.267 RESID 375 (C): CA 58.459 58.459 57.826 0.633 RESID 375 (C): CB 32.060 32.060 28.754 3.306 RESID 375 (C): H 8.136 8.136 7.597 0.539 RESID 376 (L): N 120.432 120.432 120.471 -0.039 RESID 376 (L): HA 4.467 4.467 4.431 0.036 RESID 376 (L): CA 57.196 57.196 55.551 1.645 RESID 376 (L): CB 39.038 39.038 39.919 -0.881 RESID 376 (L): H 8.424 8.424 7.901 0.523 RESID 377 (G): N 111.781 111.781 106.959 4.822 RESID 377 (G): CA 43.562 43.562 43.868 -0.306 RESID 377 (G): H 9.332 9.332 7.614 1.718 RESID 378 (P): HA 4.720 4.720 4.493 0.227 RESID 378 (P): CA 62.727 62.727 62.696 0.031 RESID 378 (P): CB 31.920 31.920 32.954 -1.034 RESID 379 (W): N 122.708 122.708 121.584 1.124 RESID 379 (W): HA 4.157 4.157 4.218 -0.061 RESID 379 (W): CA 59.752 59.752 58.277 1.475 RESID 379 (W): CB 30.060 30.060 28.052 2.008 RESID 379 (W): H 8.143 8.143 8.861 -0.718 RESID 380 (E): N 118.643 118.643 122.151 -3.508 RESID 380 (E): HA 3.880 3.880 3.721 0.159 RESID 380 (E): CA 62.360 62.360 59.870 2.490 RESID 380 (E): CB 27.640 27.640 27.992 -0.352 RESID 380 (E): H 9.078 9.078 8.767 0.311 RESID 381 (P): HA 4.181 4.181 4.289 -0.108 RESID 381 (P): CA 65.126 65.126 64.349 0.777 RESID 381 (P): CB 30.998 30.998 31.315 -0.317 RESID 382 (H): N 114.442 114.442 115.652 -1.210 RESID 382 (H): HA 3.630 3.630 4.560 -0.930 RESID 382 (H): CA 58.814 58.814 55.830 2.984 RESID 382 (H): CB 26.032 26.032 30.387 -4.355 RESID 382 (H): H 7.991 7.991 7.292 0.699 RESID 383 (G): N 107.158 107.158 106.802 0.356 RESID 383 (G): CA 45.699 45.699 44.986 0.713 RESID 383 (G): H 7.870 7.870 7.543 0.327 RESID 384 (S): N 116.650 116.650 119.484 -2.834 RESID 384 (S): HA 4.286 4.286 3.987 0.299 RESID 384 (S): CA 57.759 57.759 60.136 -2.377 RESID 384 (S): CB 63.780 63.780 62.959 0.820 RESID 384 (S): H 7.594 7.594 8.739 -1.145 RESID 385 (A): N 125.612 125.612 124.098 1.514 RESID 385 (A): HA 4.234 4.234 4.771 -0.537 RESID 385 (A): CA 53.282 53.282 51.269 2.013 RESID 385 (A): CB 18.298 18.298 20.785 -2.486 RESID 385 (A): H 8.366 8.366 7.750 0.617 RESID 386 (W): N 114.748 114.748 121.977 -7.229 RESID 386 (W): HA 4.604 4.604 4.798 -0.194 RESID 386 (W): CA 56.654 56.654 56.636 0.018 RESID 386 (W): CB 29.116 29.116 31.180 -2.064 RESID 386 (W): H 7.365 7.365 8.534 -1.169 RESID 387 (Y): N 120.590 120.590 120.504 0.086 RESID 387 (Y): HA 4.255 4.255 4.926 -0.671 RESID 387 (Y): CA 58.600 58.600 55.367 3.233 RESID 387 (Y): CB 39.340 39.340 39.309 0.031 RESID 387 (Y): H 7.320 7.320 8.455 -1.135 RESID 388 (N): N 123.078 123.078 120.562 2.516 RESID 388 (N): HA 4.694 4.694 4.857 -0.163 RESID 388 (N): CA 52.800 52.800 53.638 -0.838 RESID 388 (N): CB 39.700 39.700 37.626 2.074 RESID 388 (N): H 7.625 7.625 8.862 -1.237 RESID 389 (C): N 124.806 124.806 122.483 2.323 RESID 389 (C): HA 4.293 4.293 4.713 -0.420 RESID 389 (C): CA 60.400 60.400 58.302 2.098 RESID 389 (C): CB 29.700 29.700 25.535 4.165 RESID 389 (C): H 8.054 8.054 8.211 -0.157 RESID 390 (N): N 123.811 123.811 123.531 0.280 RESID 390 (N): HA 4.793 4.793 5.084 -0.291 RESID 390 (N): CA 53.100 53.100 52.757 0.343 RESID 390 (N): CB 39.300 39.300 40.259 -0.959 RESID 390 (N): H 8.352 8.352 8.592 -0.240 RESID 391 (R): N 121.091 121.091 119.755 1.336 RESID 391 (R): HA 4.248 4.248 4.406 -0.158 RESID 391 (R): CA 56.440 56.440 55.687 0.753 RESID 391 (R): CB 30.650 30.650 31.050 -0.400 RESID 391 (R): H 8.271 8.271 8.651 -0.380 RESID 392 (Y): N 120.924 120.924 118.234 2.690 RESID 392 (Y): HA 4.552 4.552 4.774 -0.222 RESID 392 (Y): CA 58.200 58.200 58.765 -0.565 RESID 392 (Y): CB 38.700 38.700 39.037 -0.337 RESID 392 (Y): H 8.044 8.044 7.757 0.287 RESID 393 (N): N 120.939 120.939 117.155 3.784 RESID 393 (N): HA 4.687 4.687 4.726 -0.039 RESID 393 (N): CA 53.200 53.200 52.813 0.387 RESID 393 (N): CB 39.200 39.200 38.968 0.232 RESID 393 (N): H 8.193 8.193 7.590 0.603 RESID 394 (E): N 121.261 121.261 118.680 2.581 RESID 394 (E): CA 56.700 56.700 55.807 0.893 RESID 394 (E): CB 30.300 30.300 30.797 -0.497 RESID 394 (E): H 8.250 8.250 7.716 0.534 RESID 395 (D): N 121.056 121.056 122.218 -1.162 RESID 395 (D): HA 4.262 4.262 4.569 -0.307 RESID 395 (D): CA 54.400 54.400 54.864 -0.464 RESID 395 (D): CB 41.200 41.200 41.407 -0.207 RESID 395 (D): H 8.316 8.316 8.630 -0.314 N HA C CA CB H RESID 325 (K): -2.597 0.134 ----- 0.664 0.374 -0.148 RESID 326 (K): 3.382 0.215 ----- -0.040 1.310 0.172 RESID 327 (C): -0.805 -0.374 ----- 0.509 -0.696 0.573 RESID 328 (D): 3.859 0.160 ----- -0.562 0.705 -0.054 RESID 329 (D): 0.628 0.104 ----- -0.271 -0.047 0.163 RESID 330 (D): ----- ----- ----- 0.815 -2.372 ----- RESID 331 (S): 1.577 0.016 ----- 0.158 0.696 -0.331 RESID 332 (E): 3.036 0.133 ----- -0.661 0.613 0.130 RESID 333 (T): 3.193 -0.124 ----- 0.483 0.697 0.439 RESID 334 (S): -0.436 -0.420 ----- 1.577 -2.052 0.740 RESID 335 (N): -4.525 0.031 ----- -2.003 -0.242 -0.774 RESID 336 (W): 2.083 -0.017 ----- -0.366 0.044 -0.260 RESID 337 (I): 2.384 1.027 ----- -1.682 2.342 0.415 RESID 338 (A): 4.767 0.015 ----- -1.603 0.601 0.418 RESID 339 (A): 3.370 0.022 ----- -0.618 -0.180 0.510 RESID 340 (N): 2.452 -0.460 ----- 0.548 -1.132 0.532 RESID 341 (T): -0.463 0.104 ----- -0.183 0.565 0.234 RESID 342 (K): -0.305 -0.121 ----- 0.943 0.577 -0.447 RESID 343 (E): -0.777 -0.197 ----- -0.356 -0.303 -0.671 RESID 344 (C): 2.182 -0.430 ----- -0.637 3.443 0.061 RESID 345 (P): ----- -0.121 ----- -0.631 1.188 ----- RESID 346 (K): 3.848 0.133 ----- 0.156 -0.034 1.447 RESID 347 (C): 5.023 0.128 ----- 1.417 2.819 0.937 RESID 348 (H): -0.355 0.190 ----- 0.810 -0.850 -0.090 RESID 349 (V): 1.789 -0.005 ----- 2.031 -0.088 0.954 RESID 350 (T): -0.114 -0.044 ----- 1.341 1.322 -0.368 RESID 351 (I): -1.084 -0.068 ----- 0.426 -0.451 0.141 RESID 352 (E): -1.030 0.101 ----- -0.245 -0.377 -0.382 RESID 353 (K): 3.636 0.013 ----- 1.112 0.481 -0.331 RESID 354 (D): 1.569 -0.021 ----- -0.156 -0.540 -0.246 RESID 355 (G): 2.554 ----- ----- 1.153 ----- 0.346 RESID 356 (G): -0.899 ----- ----- 0.544 ----- -0.113 RESID 357 (S): -2.621 -0.045 ----- 0.189 -0.564 -0.510 RESID 358 (N): 3.101 -0.013 ----- 0.364 0.402 0.166 RESID 359 (H): 0.161 -1.372 ----- -2.000 -2.682 -0.159 RESID 360 (M): 3.976 -0.484 ----- -1.875 -4.771 0.527 RESID 361 (V): 1.734 -0.257 ----- 0.142 0.341 -0.164 RESID 362 (C): 4.841 -0.456 ----- 2.224 2.765 0.701 RESID 363 (R): -1.002 0.016 ----- -0.949 -0.254 -0.821 RESID 364 (N): 4.549 0.119 ----- -0.076 -1.030 1.677 RESID 365 (Q): 3.914 -0.177 ----- -0.013 0.103 0.687 RESID 366 (N): -1.766 0.074 ----- -0.227 -1.237 -0.335 RESID 367 (C): 5.935 -0.299 ----- 1.615 2.568 0.434 RESID 368 (K): -9.397 0.117 ----- 0.656 0.049 -0.435 RESID 369 (A): 4.134 -0.125 ----- 2.190 -0.714 1.558 RESID 370 (E): -3.046 0.223 ----- -0.404 -0.541 0.119 RESID 371 (F): 3.945 0.394 ----- -0.204 0.510 0.394 RESID 372 (C): 3.123 0.410 ----- -1.222 4.708 0.150 RESID 373 (W): 1.350 -0.304 ----- -0.002 1.959 0.666 RESID 374 (V): 0.082 -0.198 ----- -0.442 0.835 1.176 RESID 375 (C): 3.128 0.267 ----- 0.633 3.306 0.539 RESID 376 (L): -0.039 0.036 ----- 1.645 -0.881 0.523 RESID 377 (G): 4.822 ----- ----- -0.306 ----- 1.718 RESID 378 (P): ----- 0.227 ----- 0.031 -1.034 ----- RESID 379 (W): 1.124 -0.061 ----- 1.475 2.008 -0.718 RESID 380 (E): -3.508 0.159 ----- 2.490 -0.352 0.311 RESID 381 (P): ----- -0.108 ----- 0.777 -0.317 ----- RESID 382 (H): -1.210 -0.930 ----- 2.984 -4.355 0.699 RESID 383 (G): 0.356 ----- ----- 0.713 ----- 0.327 RESID 384 (S): -2.834 0.299 ----- -2.377 0.820 -1.145 RESID 385 (A): 1.514 -0.537 ----- 2.013 -2.486 0.617 RESID 386 (W): -7.229 -0.194 ----- 0.018 -2.064 -1.169 RESID 387 (Y): 0.086 -0.671 ----- 3.233 0.031 -1.135 RESID 388 (N): 2.516 -0.163 ----- -0.838 2.074 -1.237 RESID 389 (C): 2.323 -0.420 ----- 2.098 4.165 -0.157 RESID 390 (N): 0.280 -0.291 ----- 0.343 -0.959 -0.240 RESID 391 (R): 1.336 -0.158 ----- 0.753 -0.400 -0.380 RESID 392 (Y): 2.690 -0.222 ----- -0.565 -0.337 0.287 RESID 393 (N): 3.784 -0.039 ----- 0.387 0.232 0.603 RESID 394 (E): 2.581 ----- ----- 0.893 -0.497 0.534 RESID 395 (D): -1.162 -0.307 ----- -0.464 -0.207 -0.314 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 67 Average Difference: -1.067 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 73 Average Difference: 0.058 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 72 Average Difference: -0.284 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.682 ppm Count: 68 Average Difference: -0.151 +/- 1.688 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 67 Average Difference: -0.142 +/- 0.655 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.549 -0.087 RESID 324 (S): CB 64.065 64.065 63.647 0.418 RESID 325 (K): N 123.560 123.560 125.362 -1.802 RESID 325 (K): HA 4.519 4.519 4.483 0.036 RESID 325 (K): CA 56.536 56.536 55.677 0.859 RESID 325 (K): CB 33.117 33.117 33.866 -0.749 RESID 325 (K): H 8.444 8.444 8.419 0.025 RESID 326 (K): N 123.888 123.888 126.210 -2.322 RESID 326 (K): HA 4.363 4.363 4.287 0.076 RESID 326 (K): CA 56.617 56.617 56.467 0.150 RESID 326 (K): CB 33.080 33.080 32.247 0.833 RESID 326 (K): H 8.516 8.516 8.606 -0.090 RESID 327 (C): N 120.545 120.545 121.980 -1.435 RESID 327 (C): HA 4.505 4.505 4.624 -0.119 RESID 327 (C): CA 58.350 58.350 57.478 0.872 RESID 327 (C): CB 28.230 28.230 30.261 -2.031 RESID 327 (C): H 8.464 8.464 8.562 -0.098 RESID 328 (D): N 122.777 122.777 122.225 0.552 RESID 328 (D): HA 4.534 4.534 4.716 -0.182 RESID 328 (D): CA 54.556 54.556 54.319 0.237 RESID 328 (D): CB 40.982 40.982 40.343 0.639 RESID 328 (D): H 8.462 8.462 8.471 -0.009 RESID 329 (D): N 120.251 120.251 123.474 -3.223 RESID 329 (D): HA 4.627 4.627 4.591 0.036 RESID 329 (D): CA 54.556 54.556 54.676 -0.120 RESID 329 (D): CB 41.265 41.265 41.227 0.038 RESID 329 (D): H 8.175 8.175 8.461 -0.286 RESID 330 (D): CA 54.544 54.544 53.683 0.861 RESID 330 (D): CB 40.862 40.862 42.362 -1.500 RESID 331 (S): N 116.113 116.113 114.428 1.685 RESID 331 (S): HA 4.369 4.369 4.724 -0.355 RESID 331 (S): CA 59.415 59.415 58.197 1.218 RESID 331 (S): CB 63.815 63.815 63.449 0.366 RESID 331 (S): H 8.306 8.306 8.536 -0.230 RESID 332 (E): N 122.479 122.479 121.634 0.845 RESID 332 (E): HA 4.348 4.348 4.494 -0.146 RESID 332 (E): CA 57.103 57.103 56.767 0.335 RESID 332 (E): CB 30.020 30.020 30.814 -0.794 RESID 332 (E): H 8.452 8.452 8.709 -0.257 RESID 333 (T): N 114.075 114.075 115.799 -1.724 RESID 333 (T): HA 4.280 4.280 4.452 -0.172 RESID 333 (T): CA 62.585 62.585 61.481 1.104 RESID 333 (T): CB 69.714 69.714 67.383 2.331 RESID 333 (T): H 8.107 8.107 8.227 -0.120 RESID 334 (S): N 117.720 117.720 120.329 -2.609 RESID 334 (S): HA 4.391 4.391 4.226 0.165 RESID 334 (S): CA 59.127 59.127 59.284 -0.157 RESID 334 (S): CB 63.502 63.502 63.722 -0.220 RESID 334 (S): H 8.281 8.281 8.026 0.255 RESID 335 (N): N 120.849 120.849 126.787 -5.938 RESID 335 (N): HA 4.685 4.685 4.693 -0.008 RESID 335 (N): CA 53.725 53.725 55.165 -1.440 RESID 335 (N): CB 38.865 38.865 38.770 0.095 RESID 335 (N): H 8.364 8.364 8.793 -0.429 RESID 336 (W): N 121.716 121.716 118.164 3.552 RESID 336 (W): HA 4.600 4.600 4.822 -0.222 RESID 336 (W): CA 58.250 58.250 58.162 0.088 RESID 336 (W): CB 29.442 29.442 29.087 0.355 RESID 336 (W): H 8.071 8.071 8.433 -0.362 RESID 337 (I): N 122.887 122.887 122.169 0.718 RESID 337 (I): HA 3.966 3.966 3.112 0.854 RESID 337 (I): CA 61.674 61.674 63.301 -1.627 RESID 337 (I): CB 38.805 38.805 36.208 2.597 RESID 337 (I): H 7.920 7.920 7.773 0.147 RESID 338 (A): N 126.913 126.913 120.162 6.751 RESID 338 (A): HA 4.184 4.184 4.630 -0.446 RESID 338 (A): CA 53.057 53.057 53.486 -0.429 RESID 338 (A): CB 19.087 19.087 18.736 0.350 RESID 338 (A): H 8.099 8.099 8.076 0.023 RESID 339 (A): N 122.081 122.081 119.626 2.455 RESID 339 (A): HA 4.364 4.364 4.294 0.070 RESID 339 (A): CA 52.892 52.892 53.643 -0.751 RESID 339 (A): CB 19.423 19.423 19.895 -0.472 RESID 339 (A): H 8.119 8.119 7.288 0.831 RESID 340 (N): N 117.397 117.397 115.301 2.096 RESID 340 (N): HA 5.008 5.008 5.130 -0.122 RESID 340 (N): CA 53.423 53.423 53.508 -0.085 RESID 340 (N): CB 39.299 39.299 39.945 -0.646 RESID 340 (N): H 8.425 8.425 8.129 0.296 RESID 341 (T): N 111.761 111.761 110.149 1.612 RESID 341 (T): HA 5.387 5.387 5.408 -0.021 RESID 341 (T): CA 61.310 61.310 61.066 0.244 RESID 341 (T): CB 71.825 71.825 71.763 0.062 RESID 341 (T): H 7.800 7.800 7.340 0.460 RESID 342 (K): N 122.431 122.431 121.934 0.497 RESID 342 (K): HA 4.542 4.542 4.661 -0.119 RESID 342 (K): CA 55.551 55.551 54.480 1.071 RESID 342 (K): CB 37.098 37.098 36.425 0.673 RESID 342 (K): H 8.764 8.764 9.264 -0.500 RESID 343 (E): N 118.450 118.450 118.703 -0.253 RESID 343 (E): HA 4.626 4.626 4.852 -0.226 RESID 343 (E): CA 54.605 54.605 54.899 -0.294 RESID 343 (E): CB 32.034 32.034 32.566 -0.532 RESID 343 (E): H 7.840 7.840 8.380 -0.540 RESID 344 (C): N 124.814 124.814 122.605 2.209 RESID 344 (C): HA 3.861 3.861 4.115 -0.254 RESID 344 (C): CA 56.215 56.215 56.376 -0.161 RESID 344 (C): CB 31.072 31.072 28.285 2.787 RESID 344 (C): H 8.442 8.442 8.470 -0.028 RESID 345 (P): HA 4.133 4.133 4.248 -0.115 RESID 345 (P): CA 63.482 63.482 63.992 -0.511 RESID 345 (P): CB 32.365 32.365 31.372 0.993 RESID 346 (K): N 121.802 121.802 118.493 3.309 RESID 346 (K): HA 4.339 4.339 4.207 0.132 RESID 346 (K): CA 56.990 56.990 56.850 0.140 RESID 346 (K): CB 33.247 33.247 32.822 0.425 RESID 346 (K): H 9.097 9.097 7.737 1.360 RESID 347 (C): N 119.802 119.802 113.961 5.841 RESID 347 (C): HA 4.843 4.843 4.699 0.144 RESID 347 (C): CA 59.186 59.186 57.743 1.443 RESID 347 (C): CB 31.533 31.533 28.794 2.740 RESID 347 (C): H 8.579 8.579 7.554 1.025 RESID 348 (H): N 116.272 116.272 116.800 -0.528 RESID 348 (H): HA 4.455 4.455 4.264 0.191 RESID 348 (H): CA 57.580 57.580 56.732 0.848 RESID 348 (H): CB 25.861 25.861 26.550 -0.689 RESID 348 (H): H 7.677 7.677 7.643 0.034 RESID 349 (V): N 121.807 121.807 120.230 1.577 RESID 349 (V): HA 4.262 4.262 4.228 0.034 RESID 349 (V): CA 63.720 63.720 61.626 2.094 RESID 349 (V): CB 32.061 32.061 33.218 -1.157 RESID 349 (V): H 8.419 8.419 7.417 1.002 RESID 350 (T): N 121.010 121.010 120.018 0.992 RESID 350 (T): HA 4.498 4.498 4.566 -0.068 RESID 350 (T): CA 64.184 64.184 63.024 1.160 RESID 350 (T): CB 69.914 69.914 68.642 1.272 RESID 350 (T): H 8.351 8.351 8.493 -0.142 RESID 351 (I): N 125.134 125.134 126.225 -1.091 RESID 351 (I): HA 4.640 4.640 4.667 -0.027 RESID 351 (I): CA 59.764 59.764 59.567 0.197 RESID 351 (I): CB 41.528 41.528 41.912 -0.384 RESID 351 (I): H 9.122 9.122 9.121 0.001 RESID 352 (E): N 124.856 124.856 126.029 -1.173 RESID 352 (E): HA 5.018 5.018 4.700 0.318 RESID 352 (E): CA 54.444 54.444 55.077 -0.633 RESID 352 (E): CB 32.040 32.040 32.127 -0.087 RESID 352 (E): H 8.182 8.182 8.656 -0.474 RESID 353 (K): N 125.146 125.146 121.531 3.615 RESID 353 (K): HA 3.603 3.603 3.652 -0.049 RESID 353 (K): CA 56.558 56.558 55.044 1.514 RESID 353 (K): CB 32.862 32.862 32.272 0.590 RESID 353 (K): H 7.979 7.979 7.920 0.059 RESID 354 (D): N 126.881 126.881 124.897 1.984 RESID 354 (D): HA 4.657 4.657 4.545 0.112 RESID 354 (D): CA 53.240 53.240 54.279 -1.039 RESID 354 (D): CB 41.439 41.439 41.372 0.067 RESID 354 (D): H 8.278 8.278 8.669 -0.391 RESID 355 (G): N 109.705 109.705 107.022 2.683 RESID 355 (G): CA 45.211 45.211 44.863 0.348 RESID 355 (G): H 8.047 8.047 8.182 -0.135 RESID 356 (G): N 107.360 107.360 111.104 -3.744 RESID 356 (G): CA 45.561 45.561 45.388 0.173 RESID 356 (G): H 8.382 8.382 8.253 0.129 RESID 357 (S): N 114.405 114.405 116.581 -2.176 RESID 357 (S): HA 4.420 4.420 4.682 -0.262 RESID 357 (S): CA 57.440 57.440 57.813 -0.373 RESID 357 (S): CB 64.250 64.250 64.766 -0.516 RESID 357 (S): H 7.848 7.848 8.319 -0.471 RESID 358 (N): N 119.779 119.779 120.931 -1.152 RESID 358 (N): HA 4.791 4.791 4.645 0.146 RESID 358 (N): CA 54.270 54.270 54.351 -0.081 RESID 358 (N): CB 39.487 39.487 39.048 0.439 RESID 358 (N): H 8.876 8.876 9.003 -0.127 RESID 359 (H): N 120.336 120.336 119.826 0.510 RESID 359 (H): HA 3.345 3.345 4.566 -1.221 RESID 359 (H): CA 53.946 53.946 56.191 -2.245 RESID 359 (H): CB 26.960 26.960 29.563 -2.603 RESID 359 (H): H 7.985 7.985 8.202 -0.217 RESID 360 (M): N 129.038 129.038 124.330 4.708 RESID 360 (M): HA 4.486 4.486 4.852 -0.366 RESID 360 (M): CA 52.448 52.448 53.947 -1.499 RESID 360 (M): CB 30.449 30.449 35.705 -5.256 RESID 360 (M): H 8.736 8.736 8.256 0.480 RESID 361 (V): N 120.803 120.803 118.750 2.053 RESID 361 (V): HA 4.406 4.406 4.533 -0.127 RESID 361 (V): CA 60.918 60.918 60.410 0.508 RESID 361 (V): CB 33.523 33.523 34.120 -0.597 RESID 361 (V): H 7.724 7.724 7.873 -0.149 RESID 362 (C): N 130.486 130.486 125.073 5.413 RESID 362 (C): HA 4.061 4.061 4.570 -0.509 RESID 362 (C): CA 61.870 61.870 59.892 1.978 RESID 362 (C): CB 31.457 31.457 29.139 2.318 RESID 362 (C): H 9.336 9.336 8.531 0.805 RESID 363 (R): N 125.072 125.072 124.488 0.584 RESID 363 (R): HA 4.233 4.233 4.344 -0.111 RESID 363 (R): CA 56.645 56.645 56.662 -0.017 RESID 363 (R): CB 30.264 30.264 30.207 0.057 RESID 363 (R): H 7.912 7.912 8.714 -0.802 RESID 364 (N): N 124.371 124.371 120.113 4.258 RESID 364 (N): HA 4.760 4.760 4.685 0.075 RESID 364 (N): CA 53.160 53.160 53.333 -0.173 RESID 364 (N): CB 38.128 38.128 39.149 -1.021 RESID 364 (N): H 9.468 9.468 7.773 1.695 RESID 365 (Q): N 129.368 129.368 126.308 3.060 RESID 365 (Q): HA 3.982 3.982 4.190 -0.208 RESID 365 (Q): CA 58.109 58.109 58.063 0.046 RESID 365 (Q): CB 28.170 28.170 28.077 0.093 RESID 365 (Q): H 9.428 9.428 8.815 0.613 RESID 366 (N): N 115.099 115.099 116.886 -1.787 RESID 366 (N): HA 4.766 4.766 4.683 0.083 RESID 366 (N): CA 53.479 53.479 54.214 -0.735 RESID 366 (N): CB 38.813 38.813 40.166 -1.353 RESID 366 (N): H 7.977 7.977 8.544 -0.567 RESID 367 (C): N 124.097 124.097 117.999 6.098 RESID 367 (C): HA 4.363 4.363 4.722 -0.359 RESID 367 (C): CA 60.880 60.880 59.028 1.852 RESID 367 (C): CB 32.564 32.564 30.070 2.494 RESID 367 (C): H 8.134 8.134 7.777 0.357 RESID 368 (K): N 109.366 109.366 118.640 -9.274 RESID 368 (K): HA 4.175 4.175 4.078 0.097 RESID 368 (K): CA 57.874 57.874 57.128 0.746 RESID 368 (K): CB 29.631 29.631 29.654 -0.023 RESID 368 (K): H 7.838 7.838 8.217 -0.379 RESID 369 (A): N 125.636 125.636 121.322 4.314 RESID 369 (A): HA 4.213 4.213 4.527 -0.314 RESID 369 (A): CA 54.250 54.250 51.656 2.595 RESID 369 (A): CB 20.047 20.047 20.975 -0.928 RESID 369 (A): H 8.957 8.957 7.476 1.481 RESID 370 (E): N 117.214 117.214 120.558 -3.344 RESID 370 (E): HA 5.713 5.713 5.313 0.400 RESID 370 (E): CA 54.654 54.654 56.077 -1.423 RESID 370 (E): CB 31.640 31.640 31.470 0.170 RESID 370 (E): H 8.437 8.437 8.629 -0.192 RESID 371 (F): N 122.060 122.060 117.422 4.638 RESID 371 (F): HA 5.586 5.586 5.272 0.314 RESID 371 (F): CA 55.373 55.373 56.122 -0.749 RESID 371 (F): CB 41.679 41.679 40.852 0.827 RESID 371 (F): H 8.689 8.689 8.571 0.118 RESID 372 (C): N 122.420 122.420 119.541 2.879 RESID 372 (C): HA 5.232 5.232 4.684 0.548 RESID 372 (C): CA 56.771 56.771 58.673 -1.902 RESID 372 (C): CB 33.620 33.620 29.797 3.823 RESID 372 (C): H 8.686 8.686 8.790 -0.104 RESID 373 (W): N 130.488 130.488 128.042 2.446 RESID 373 (W): HA 4.246 4.246 4.619 -0.373 RESID 373 (W): CA 60.476 60.476 60.164 0.312 RESID 373 (W): CB 31.934 31.934 30.506 1.428 RESID 373 (W): H 9.841 9.841 9.076 0.765 RESID 374 (V): N 117.253 117.253 114.184 3.069 RESID 374 (V): HA 3.480 3.480 3.855 -0.375 RESID 374 (V): CA 66.315 66.315 65.513 0.802 RESID 374 (V): CB 32.890 32.890 30.823 2.067 RESID 374 (V): H 8.979 8.979 7.769 1.210 RESID 375 (C): N 116.139 116.139 112.486 3.653 RESID 375 (C): HA 4.873 4.873 4.824 0.049 RESID 375 (C): CA 58.459 58.459 56.850 1.609 RESID 375 (C): CB 32.060 32.060 28.043 4.017 RESID 375 (C): H 8.136 8.136 8.046 0.090 RESID 376 (L): N 120.432 120.432 120.720 -0.288 RESID 376 (L): HA 4.467 4.467 4.471 -0.004 RESID 376 (L): CA 57.196 57.196 55.650 1.546 RESID 376 (L): CB 39.038 39.038 40.288 -1.250 RESID 376 (L): H 8.424 8.424 7.713 0.711 RESID 377 (G): N 111.781 111.781 106.979 4.802 RESID 377 (G): CA 43.562 43.562 43.635 -0.073 RESID 377 (G): H 9.332 9.332 7.653 1.679 RESID 378 (P): HA 4.720 4.720 4.451 0.269 RESID 378 (P): CA 62.727 62.727 62.460 0.267 RESID 378 (P): CB 31.920 31.920 32.718 -0.798 RESID 379 (W): N 122.708 122.708 118.980 3.728 RESID 379 (W): HA 4.157 4.157 4.690 -0.533 RESID 379 (W): CA 59.752 59.752 59.523 0.229 RESID 379 (W): CB 30.060 30.060 28.890 1.171 RESID 379 (W): H 8.143 8.143 8.431 -0.288 RESID 380 (E): N 118.643 118.643 121.545 -2.902 RESID 380 (E): HA 3.880 3.880 4.078 -0.198 RESID 380 (E): CA 62.360 62.360 60.100 2.260 RESID 380 (E): CB 27.640 27.640 26.856 0.784 RESID 380 (E): H 9.078 9.078 8.161 0.917 RESID 381 (P): HA 4.181 4.181 4.234 -0.053 RESID 381 (P): CA 65.126 65.126 64.735 0.391 RESID 381 (P): CB 30.998 30.998 31.442 -0.444 RESID 382 (H): N 114.442 114.442 117.309 -2.867 RESID 382 (H): HA 3.630 3.630 4.739 -1.109 RESID 382 (H): CA 58.814 58.814 57.786 1.028 RESID 382 (H): CB 26.032 26.032 30.628 -4.596 RESID 382 (H): H 7.991 7.991 7.909 0.082 RESID 383 (G): N 107.158 107.158 108.985 -1.827 RESID 383 (G): CA 45.699 45.699 45.801 -0.102 RESID 383 (G): H 7.870 7.870 8.544 -0.674 RESID 384 (S): N 116.650 116.650 119.334 -2.684 RESID 384 (S): HA 4.286 4.286 4.465 -0.179 RESID 384 (S): CA 57.759 57.759 58.648 -0.889 RESID 384 (S): CB 63.780 63.780 63.493 0.287 RESID 384 (S): H 7.594 7.594 8.362 -0.768 RESID 385 (A): N 125.612 125.612 127.734 -2.122 RESID 385 (A): HA 4.234 4.234 3.974 0.260 RESID 385 (A): CA 53.282 53.282 52.304 0.978 RESID 385 (A): CB 18.298 18.298 18.983 -0.685 RESID 385 (A): H 8.366 8.366 7.932 0.434 RESID 386 (W): N 114.748 114.748 117.903 -3.155 RESID 386 (W): HA 4.604 4.604 4.843 -0.239 RESID 386 (W): CA 56.654 56.654 56.575 0.079 RESID 386 (W): CB 29.116 29.116 30.725 -1.609 RESID 386 (W): H 7.365 7.365 8.304 -0.939 RESID 387 (Y): N 120.590 120.590 120.321 0.269 RESID 387 (Y): HA 4.255 4.255 4.683 -0.428 RESID 387 (Y): CA 58.600 58.600 56.974 1.627 RESID 387 (Y): CB 39.340 39.340 38.734 0.606 RESID 387 (Y): H 7.320 7.320 8.232 -0.912 RESID 388 (N): N 123.078 123.078 117.723 5.355 RESID 388 (N): HA 4.694 4.694 4.547 0.147 RESID 388 (N): CA 52.800 52.800 54.236 -1.436 RESID 388 (N): CB 39.700 39.700 37.358 2.342 RESID 388 (N): H 7.625 7.625 8.471 -0.846 RESID 389 (C): N 124.806 124.806 116.864 7.942 RESID 389 (C): HA 4.293 4.293 4.592 -0.299 RESID 389 (C): CA 60.400 60.400 55.978 4.421 RESID 389 (C): CB 29.700 29.700 27.012 2.688 RESID 389 (C): H 8.054 8.054 8.278 -0.224 RESID 390 (N): N 123.811 123.811 119.661 4.150 RESID 390 (N): HA 4.793 4.793 4.433 0.360 RESID 390 (N): CA 53.100 53.100 54.360 -1.260 RESID 390 (N): CB 39.300 39.300 38.961 0.339 RESID 390 (N): H 8.352 8.352 8.043 0.309 RESID 391 (R): N 121.091 121.091 124.630 -3.539 RESID 391 (R): HA 4.248 4.248 4.517 -0.269 RESID 391 (R): CA 56.440 56.440 54.460 1.980 RESID 391 (R): CB 30.650 30.650 31.431 -0.781 RESID 391 (R): H 8.271 8.271 8.571 -0.300 RESID 392 (Y): N 120.924 120.924 116.070 4.854 RESID 392 (Y): HA 4.552 4.552 4.739 -0.187 RESID 392 (Y): CA 58.200 58.200 57.597 0.603 RESID 392 (Y): CB 38.700 38.700 38.602 0.098 RESID 392 (Y): H 8.044 8.044 7.990 0.054 RESID 393 (N): N 120.939 120.939 118.473 2.466 RESID 393 (N): HA 4.687 4.687 4.535 0.152 RESID 393 (N): CA 53.200 53.200 54.036 -0.836 RESID 393 (N): CB 39.200 39.200 38.323 0.877 RESID 393 (N): H 8.193 8.193 7.778 0.415 RESID 394 (E): N 121.261 121.261 117.572 3.689 RESID 394 (E): CA 56.700 56.700 56.267 0.432 RESID 394 (E): CB 30.300 30.300 30.270 0.030 RESID 394 (E): H 8.250 8.250 7.972 0.278 RESID 395 (D): N 121.056 121.056 122.548 -1.492 RESID 395 (D): HA 4.262 4.262 4.557 -0.295 RESID 395 (D): CA 54.400 54.400 55.762 -1.362 RESID 395 (D): CB 41.200 41.200 41.602 -0.402 RESID 395 (D): H 8.316 8.316 8.566 -0.250 N HA C CA CB H RESID 325 (K): -1.802 0.036 ----- 0.859 -0.749 0.025 RESID 326 (K): -2.322 0.076 ----- 0.150 0.833 -0.090 RESID 327 (C): -1.435 -0.119 ----- 0.872 -2.031 -0.098 RESID 328 (D): 0.552 -0.182 ----- 0.237 0.639 -0.009 RESID 329 (D): -3.223 0.036 ----- -0.120 0.038 -0.286 RESID 330 (D): ----- ----- ----- 0.861 -1.500 ----- RESID 331 (S): 1.685 -0.355 ----- 1.218 0.366 -0.230 RESID 332 (E): 0.845 -0.146 ----- 0.335 -0.794 -0.257 RESID 333 (T): -1.724 -0.172 ----- 1.104 2.331 -0.120 RESID 334 (S): -2.609 0.165 ----- -0.157 -0.220 0.255 RESID 335 (N): -5.938 -0.008 ----- -1.440 0.095 -0.429 RESID 336 (W): 3.552 -0.222 ----- 0.088 0.355 -0.362 RESID 337 (I): 0.718 0.854 ----- -1.627 2.597 0.147 RESID 338 (A): 6.751 -0.446 ----- -0.429 0.350 0.023 RESID 339 (A): 2.455 0.070 ----- -0.751 -0.472 0.831 RESID 340 (N): 2.096 -0.122 ----- -0.085 -0.646 0.296 RESID 341 (T): 1.612 -0.021 ----- 0.244 0.062 0.460 RESID 342 (K): 0.497 -0.119 ----- 1.071 0.673 -0.500 RESID 343 (E): -0.253 -0.226 ----- -0.294 -0.532 -0.540 RESID 344 (C): 2.209 -0.254 ----- -0.161 2.787 -0.028 RESID 345 (P): ----- -0.115 ----- -0.511 0.993 ----- RESID 346 (K): 3.309 0.132 ----- 0.140 0.425 1.360 RESID 347 (C): 5.841 0.144 ----- 1.443 2.740 1.025 RESID 348 (H): -0.528 0.191 ----- 0.848 -0.689 0.034 RESID 349 (V): 1.577 0.034 ----- 2.094 -1.157 1.002 RESID 350 (T): 0.992 -0.068 ----- 1.160 1.272 -0.142 RESID 351 (I): -1.091 -0.027 ----- 0.197 -0.384 0.001 RESID 352 (E): -1.173 0.318 ----- -0.633 -0.087 -0.474 RESID 353 (K): 3.615 -0.049 ----- 1.514 0.590 0.059 RESID 354 (D): 1.984 0.112 ----- -1.039 0.067 -0.391 RESID 355 (G): 2.683 ----- ----- 0.348 ----- -0.135 RESID 356 (G): -3.744 ----- ----- 0.173 ----- 0.129 RESID 357 (S): -2.176 -0.262 ----- -0.373 -0.516 -0.471 RESID 358 (N): -1.152 0.146 ----- -0.081 0.439 -0.127 RESID 359 (H): 0.510 -1.221 ----- -2.245 -2.603 -0.217 RESID 360 (M): 4.708 -0.366 ----- -1.499 -5.256 0.480 RESID 361 (V): 2.053 -0.127 ----- 0.508 -0.597 -0.149 RESID 362 (C): 5.413 -0.509 ----- 1.978 2.318 0.805 RESID 363 (R): 0.584 -0.111 ----- -0.017 0.057 -0.802 RESID 364 (N): 4.258 0.075 ----- -0.173 -1.021 1.695 RESID 365 (Q): 3.060 -0.208 ----- 0.046 0.093 0.613 RESID 366 (N): -1.787 0.083 ----- -0.735 -1.353 -0.567 RESID 367 (C): 6.098 -0.359 ----- 1.852 2.494 0.357 RESID 368 (K): -9.274 0.097 ----- 0.746 -0.023 -0.379 RESID 369 (A): 4.314 -0.314 ----- 2.595 -0.928 1.481 RESID 370 (E): -3.344 0.400 ----- -1.423 0.170 -0.192 RESID 371 (F): 4.638 0.314 ----- -0.749 0.827 0.118 RESID 372 (C): 2.879 0.548 ----- -1.902 3.823 -0.104 RESID 373 (W): 2.446 -0.373 ----- 0.312 1.428 0.765 RESID 374 (V): 3.069 -0.375 ----- 0.802 2.067 1.210 RESID 375 (C): 3.653 0.049 ----- 1.609 4.017 0.090 RESID 376 (L): -0.288 -0.004 ----- 1.546 -1.250 0.711 RESID 377 (G): 4.802 ----- ----- -0.073 ----- 1.679 RESID 378 (P): ----- 0.269 ----- 0.267 -0.798 ----- RESID 379 (W): 3.728 -0.533 ----- 0.229 1.171 -0.288 RESID 380 (E): -2.902 -0.198 ----- 2.260 0.784 0.917 RESID 381 (P): ----- -0.053 ----- 0.391 -0.444 ----- RESID 382 (H): -2.867 -1.109 ----- 1.028 -4.596 0.082 RESID 383 (G): -1.827 ----- ----- -0.102 ----- -0.674 RESID 384 (S): -2.684 -0.179 ----- -0.889 0.287 -0.768 RESID 385 (A): -2.122 0.260 ----- 0.978 -0.685 0.434 RESID 386 (W): -3.155 -0.239 ----- 0.079 -1.609 -0.939 RESID 387 (Y): 0.269 -0.428 ----- 1.627 0.606 -0.912 RESID 388 (N): 5.355 0.147 ----- -1.436 2.342 -0.846 RESID 389 (C): 7.942 -0.299 ----- 4.421 2.688 -0.224 RESID 390 (N): 4.150 0.360 ----- -1.260 0.339 0.309 RESID 391 (R): -3.539 -0.269 ----- 1.980 -0.781 -0.300 RESID 392 (Y): 4.854 -0.187 ----- 0.603 0.098 0.054 RESID 393 (N): 2.466 0.152 ----- -0.836 0.877 0.415 RESID 394 (E): 3.689 ----- ----- 0.432 0.030 0.278 RESID 395 (D): -1.492 -0.295 ----- -1.362 -0.402 -0.250 DATA CS_STAT_INFO N RMS: 3.427 ppm Count: 67 Average Difference: -0.947 +/- 3.318 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 73 Average Difference: 0.061 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 72 Average Difference: -0.261 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.604 ppm Count: 68 Average Difference: -0.183 +/- 1.605 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 67 Average Difference: -0.087 +/- 0.609 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.310 0.152 RESID 324 (S): CB 64.065 64.065 64.326 -0.261 RESID 325 (K): N 123.560 123.560 122.064 1.496 RESID 325 (K): HA 4.519 4.519 4.527 -0.008 RESID 325 (K): CA 56.536 56.536 55.542 0.994 RESID 325 (K): CB 33.117 33.117 33.888 -0.771 RESID 325 (K): H 8.444 8.444 7.781 0.663 RESID 326 (K): N 123.888 123.888 122.026 1.862 RESID 326 (K): HA 4.363 4.363 4.441 -0.078 RESID 326 (K): CA 56.617 56.617 55.481 1.136 RESID 326 (K): CB 33.080 33.080 33.848 -0.768 RESID 326 (K): H 8.516 8.516 8.372 0.144 RESID 327 (C): N 120.545 120.545 120.356 0.189 RESID 327 (C): HA 4.505 4.505 4.218 0.287 RESID 327 (C): CA 58.350 58.350 58.935 -0.585 RESID 327 (C): CB 28.230 28.230 27.704 0.525 RESID 327 (C): H 8.464 8.464 8.413 0.051 RESID 328 (D): N 122.777 122.777 124.895 -2.118 RESID 328 (D): HA 4.534 4.534 4.662 -0.128 RESID 328 (D): CA 54.556 54.556 54.112 0.444 RESID 328 (D): CB 40.982 40.982 41.455 -0.473 RESID 328 (D): H 8.462 8.462 8.734 -0.272 RESID 329 (D): N 120.251 120.251 120.963 -0.712 RESID 329 (D): HA 4.627 4.627 4.694 -0.067 RESID 329 (D): CA 54.556 54.556 54.008 0.548 RESID 329 (D): CB 41.265 41.265 41.388 -0.123 RESID 329 (D): H 8.175 8.175 7.599 0.576 RESID 330 (D): CA 54.544 54.544 54.539 0.005 RESID 330 (D): CB 40.862 40.862 41.852 -0.990 RESID 331 (S): N 116.113 116.113 114.454 1.659 RESID 331 (S): HA 4.369 4.369 4.538 -0.169 RESID 331 (S): CA 59.415 59.415 59.426 -0.011 RESID 331 (S): CB 63.815 63.815 63.401 0.414 RESID 331 (S): H 8.306 8.306 8.529 -0.223 RESID 332 (E): N 122.479 122.479 119.645 2.834 RESID 332 (E): HA 4.348 4.348 4.497 -0.149 RESID 332 (E): CA 57.103 57.103 56.081 1.022 RESID 332 (E): CB 30.020 30.020 29.312 0.708 RESID 332 (E): H 8.452 8.452 8.269 0.183 RESID 333 (T): N 114.075 114.075 114.133 -0.058 RESID 333 (T): HA 4.280 4.280 4.685 -0.405 RESID 333 (T): CA 62.585 62.585 61.087 1.498 RESID 333 (T): CB 69.714 69.714 69.723 -0.009 RESID 333 (T): H 8.107 8.107 7.473 0.634 RESID 334 (S): N 117.720 117.720 118.834 -1.114 RESID 334 (S): HA 4.391 4.391 4.798 -0.407 RESID 334 (S): CA 59.127 59.127 57.295 1.832 RESID 334 (S): CB 63.502 63.502 63.464 0.038 RESID 334 (S): H 8.281 8.281 8.814 -0.533 RESID 335 (N): N 120.849 120.849 121.377 -0.528 RESID 335 (N): HA 4.685 4.685 4.576 0.109 RESID 335 (N): CA 53.725 53.725 56.245 -2.520 RESID 335 (N): CB 38.865 38.865 38.439 0.426 RESID 335 (N): H 8.364 8.364 8.599 -0.235 RESID 336 (W): N 121.716 121.716 118.907 2.809 RESID 336 (W): HA 4.600 4.600 4.662 -0.062 RESID 336 (W): CA 58.250 58.250 58.526 -0.276 RESID 336 (W): CB 29.442 29.442 29.415 0.027 RESID 336 (W): H 8.071 8.071 8.455 -0.384 RESID 337 (I): N 122.887 122.887 121.637 1.250 RESID 337 (I): HA 3.966 3.966 2.917 1.049 RESID 337 (I): CA 61.674 61.674 63.223 -1.549 RESID 337 (I): CB 38.805 38.805 36.444 2.361 RESID 337 (I): H 7.920 7.920 7.259 0.661 RESID 338 (A): N 126.913 126.913 122.158 4.755 RESID 338 (A): HA 4.184 4.184 4.203 -0.019 RESID 338 (A): CA 53.057 53.057 54.660 -1.603 RESID 338 (A): CB 19.087 19.087 18.450 0.637 RESID 338 (A): H 8.099 8.099 7.766 0.333 RESID 339 (A): N 122.081 122.081 119.150 2.931 RESID 339 (A): HA 4.364 4.364 4.186 0.178 RESID 339 (A): CA 52.892 52.892 53.965 -1.073 RESID 339 (A): CB 19.423 19.423 19.026 0.398 RESID 339 (A): H 8.119 8.119 7.382 0.737 RESID 340 (N): N 117.397 117.397 114.841 2.556 RESID 340 (N): HA 5.008 5.008 5.281 -0.273 RESID 340 (N): CA 53.423 53.423 53.102 0.321 RESID 340 (N): CB 39.299 39.299 40.131 -0.832 RESID 340 (N): H 8.425 8.425 7.740 0.685 RESID 341 (T): N 111.761 111.761 112.245 -0.484 RESID 341 (T): HA 5.387 5.387 5.565 -0.178 RESID 341 (T): CA 61.310 61.310 61.200 0.110 RESID 341 (T): CB 71.825 71.825 71.083 0.742 RESID 341 (T): H 7.800 7.800 7.502 0.298 RESID 342 (K): N 122.431 122.431 122.799 -0.368 RESID 342 (K): HA 4.542 4.542 4.675 -0.133 RESID 342 (K): CA 55.551 55.551 54.332 1.219 RESID 342 (K): CB 37.098 37.098 36.023 1.075 RESID 342 (K): H 8.764 8.764 9.141 -0.377 RESID 343 (E): N 118.450 118.450 119.228 -0.778 RESID 343 (E): HA 4.626 4.626 4.920 -0.294 RESID 343 (E): CA 54.605 54.605 54.935 -0.330 RESID 343 (E): CB 32.034 32.034 32.180 -0.146 RESID 343 (E): H 7.840 7.840 8.395 -0.555 RESID 344 (C): N 124.814 124.814 123.252 1.562 RESID 344 (C): HA 3.861 3.861 4.097 -0.236 RESID 344 (C): CA 56.215 56.215 56.995 -0.780 RESID 344 (C): CB 31.072 31.072 28.181 2.891 RESID 344 (C): H 8.442 8.442 8.405 0.037 RESID 345 (P): HA 4.133 4.133 4.292 -0.159 RESID 345 (P): CA 63.482 63.482 63.380 0.102 RESID 345 (P): CB 32.365 32.365 31.155 1.210 RESID 346 (K): N 121.802 121.802 116.983 4.819 RESID 346 (K): HA 4.339 4.339 4.339 0.000 RESID 346 (K): CA 56.990 56.990 57.261 -0.271 RESID 346 (K): CB 33.247 33.247 33.684 -0.438 RESID 346 (K): H 9.097 9.097 7.471 1.626 RESID 347 (C): N 119.802 119.802 113.026 6.776 RESID 347 (C): HA 4.843 4.843 4.628 0.215 RESID 347 (C): CA 59.186 59.186 57.549 1.637 RESID 347 (C): CB 31.533 31.533 27.826 3.707 RESID 347 (C): H 8.579 8.579 7.621 0.958 RESID 348 (H): N 116.272 116.272 116.323 -0.051 RESID 348 (H): HA 4.455 4.455 4.286 0.169 RESID 348 (H): CA 57.580 57.580 56.632 0.948 RESID 348 (H): CB 25.861 25.861 26.703 -0.841 RESID 348 (H): H 7.677 7.677 7.638 0.039 RESID 349 (V): N 121.807 121.807 120.443 1.364 RESID 349 (V): HA 4.262 4.262 4.211 0.051 RESID 349 (V): CA 63.720 63.720 61.798 1.922 RESID 349 (V): CB 32.061 32.061 32.139 -0.077 RESID 349 (V): H 8.419 8.419 7.517 0.902 RESID 350 (T): N 121.010 121.010 120.534 0.476 RESID 350 (T): HA 4.498 4.498 4.687 -0.189 RESID 350 (T): CA 64.184 64.184 62.719 1.465 RESID 350 (T): CB 69.914 69.914 68.411 1.503 RESID 350 (T): H 8.351 8.351 8.538 -0.187 RESID 351 (I): N 125.134 125.134 127.305 -2.171 RESID 351 (I): HA 4.640 4.640 4.617 0.023 RESID 351 (I): CA 59.764 59.764 59.548 0.216 RESID 351 (I): CB 41.528 41.528 41.901 -0.373 RESID 351 (I): H 9.122 9.122 9.049 0.073 RESID 352 (E): N 124.856 124.856 126.536 -1.680 RESID 352 (E): HA 5.018 5.018 4.955 0.063 RESID 352 (E): CA 54.444 54.444 55.077 -0.633 RESID 352 (E): CB 32.040 32.040 31.202 0.838 RESID 352 (E): H 8.182 8.182 8.613 -0.431 RESID 353 (K): N 125.146 125.146 122.891 2.255 RESID 353 (K): HA 3.603 3.603 3.446 0.157 RESID 353 (K): CA 56.558 56.558 55.124 1.434 RESID 353 (K): CB 32.862 32.862 32.289 0.573 RESID 353 (K): H 7.979 7.979 8.066 -0.087 RESID 354 (D): N 126.881 126.881 125.460 1.421 RESID 354 (D): HA 4.657 4.657 4.371 0.286 RESID 354 (D): CA 53.240 53.240 55.633 -2.393 RESID 354 (D): CB 41.439 41.439 41.162 0.277 RESID 354 (D): H 8.278 8.278 8.564 -0.286 RESID 355 (G): N 109.705 109.705 105.668 4.037 RESID 355 (G): CA 45.211 45.211 44.964 0.247 RESID 355 (G): H 8.047 8.047 8.150 -0.103 RESID 356 (G): N 107.360 107.360 110.311 -2.951 RESID 356 (G): CA 45.561 45.561 44.658 0.903 RESID 356 (G): H 8.382 8.382 8.465 -0.083 RESID 357 (S): N 114.405 114.405 115.861 -1.456 RESID 357 (S): HA 4.420 4.420 4.507 -0.087 RESID 357 (S): CA 57.440 57.440 57.456 -0.016 RESID 357 (S): CB 64.250 64.250 64.636 -0.386 RESID 357 (S): H 7.848 7.848 7.846 0.002 RESID 358 (N): N 119.779 119.779 119.134 0.645 RESID 358 (N): HA 4.791 4.791 4.771 0.020 RESID 358 (N): CA 54.270 54.270 53.775 0.495 RESID 358 (N): CB 39.487 39.487 39.337 0.149 RESID 358 (N): H 8.876 8.876 8.933 -0.057 RESID 359 (H): N 120.336 120.336 120.742 -0.406 RESID 359 (H): HA 3.345 3.345 4.453 -1.108 RESID 359 (H): CA 53.946 53.946 56.068 -2.122 RESID 359 (H): CB 26.960 26.960 29.194 -2.234 RESID 359 (H): H 7.985 7.985 8.213 -0.228 RESID 360 (M): N 129.038 129.038 121.898 7.140 RESID 360 (M): HA 4.486 4.486 4.834 -0.348 RESID 360 (M): CA 52.448 52.448 54.156 -1.708 RESID 360 (M): CB 30.449 30.449 35.499 -5.050 RESID 360 (M): H 8.736 8.736 7.829 0.907 RESID 361 (V): N 120.803 120.803 118.149 2.654 RESID 361 (V): HA 4.406 4.406 4.511 -0.105 RESID 361 (V): CA 60.918 60.918 59.971 0.947 RESID 361 (V): CB 33.523 33.523 34.340 -0.817 RESID 361 (V): H 7.724 7.724 7.774 -0.050 RESID 362 (C): N 130.486 130.486 124.829 5.657 RESID 362 (C): HA 4.061 4.061 4.551 -0.490 RESID 362 (C): CA 61.870 61.870 60.004 1.866 RESID 362 (C): CB 31.457 31.457 28.885 2.572 RESID 362 (C): H 9.336 9.336 8.642 0.694 RESID 363 (R): N 125.072 125.072 125.727 -0.655 RESID 363 (R): HA 4.233 4.233 4.291 -0.058 RESID 363 (R): CA 56.645 56.645 56.621 0.024 RESID 363 (R): CB 30.264 30.264 29.993 0.271 RESID 363 (R): H 7.912 7.912 8.662 -0.750 RESID 364 (N): N 124.371 124.371 120.176 4.195 RESID 364 (N): HA 4.760 4.760 4.676 0.084 RESID 364 (N): CA 53.160 53.160 53.291 -0.131 RESID 364 (N): CB 38.128 38.128 39.057 -0.929 RESID 364 (N): H 9.468 9.468 7.758 1.710 RESID 365 (Q): N 129.368 129.368 124.578 4.790 RESID 365 (Q): HA 3.982 3.982 4.141 -0.159 RESID 365 (Q): CA 58.109 58.109 57.757 0.352 RESID 365 (Q): CB 28.170 28.170 28.105 0.065 RESID 365 (Q): H 9.428 9.428 8.665 0.763 RESID 366 (N): N 115.099 115.099 115.900 -0.801 RESID 366 (N): HA 4.766 4.766 4.782 -0.016 RESID 366 (N): CA 53.479 53.479 54.300 -0.821 RESID 366 (N): CB 38.813 38.813 39.266 -0.453 RESID 366 (N): H 7.977 7.977 8.205 -0.228 RESID 367 (C): N 124.097 124.097 118.106 5.991 RESID 367 (C): HA 4.363 4.363 4.712 -0.349 RESID 367 (C): CA 60.880 60.880 58.875 2.005 RESID 367 (C): CB 32.564 32.564 30.191 2.373 RESID 367 (C): H 8.134 8.134 7.860 0.274 RESID 368 (K): N 109.366 109.366 118.708 -9.342 RESID 368 (K): HA 4.175 4.175 4.104 0.071 RESID 368 (K): CA 57.874 57.874 57.123 0.751 RESID 368 (K): CB 29.631 29.631 29.597 0.034 RESID 368 (K): H 7.838 7.838 8.210 -0.372 RESID 369 (A): N 125.636 125.636 121.553 4.083 RESID 369 (A): HA 4.213 4.213 4.394 -0.181 RESID 369 (A): CA 54.250 54.250 52.167 2.083 RESID 369 (A): CB 20.047 20.047 20.539 -0.492 RESID 369 (A): H 8.957 8.957 7.433 1.524 RESID 370 (E): N 117.214 117.214 121.869 -4.655 RESID 370 (E): HA 5.713 5.713 5.156 0.557 RESID 370 (E): CA 54.654 54.654 55.998 -1.344 RESID 370 (E): CB 31.640 31.640 31.017 0.623 RESID 370 (E): H 8.437 8.437 8.570 -0.133 RESID 371 (F): N 122.060 122.060 118.804 3.256 RESID 371 (F): HA 5.586 5.586 5.541 0.045 RESID 371 (F): CA 55.373 55.373 55.791 -0.418 RESID 371 (F): CB 41.679 41.679 41.428 0.251 RESID 371 (F): H 8.689 8.689 8.633 0.056 RESID 372 (C): N 122.420 122.420 119.988 2.432 RESID 372 (C): HA 5.232 5.232 4.536 0.696 RESID 372 (C): CA 56.771 56.771 58.548 -1.777 RESID 372 (C): CB 33.620 33.620 29.047 4.574 RESID 372 (C): H 8.686 8.686 8.824 -0.138 RESID 373 (W): N 130.488 130.488 128.926 1.562 RESID 373 (W): HA 4.246 4.246 4.596 -0.350 RESID 373 (W): CA 60.476 60.476 60.079 0.397 RESID 373 (W): CB 31.934 31.934 30.102 1.832 RESID 373 (W): H 9.841 9.841 9.152 0.689 RESID 374 (V): N 117.253 117.253 116.930 0.323 RESID 374 (V): HA 3.480 3.480 3.957 -0.477 RESID 374 (V): CA 66.315 66.315 65.377 0.938 RESID 374 (V): CB 32.890 32.890 31.865 1.025 RESID 374 (V): H 8.979 8.979 7.790 1.189 RESID 375 (C): N 116.139 116.139 110.278 5.861 RESID 375 (C): HA 4.873 4.873 4.852 0.021 RESID 375 (C): CA 58.459 58.459 57.936 0.523 RESID 375 (C): CB 32.060 32.060 29.639 2.421 RESID 375 (C): H 8.136 8.136 7.504 0.632 RESID 376 (L): N 120.432 120.432 120.607 -0.175 RESID 376 (L): HA 4.467 4.467 4.504 -0.037 RESID 376 (L): CA 57.196 57.196 55.731 1.465 RESID 376 (L): CB 39.038 39.038 39.602 -0.564 RESID 376 (L): H 8.424 8.424 8.296 0.128 RESID 377 (G): N 111.781 111.781 106.870 4.911 RESID 377 (G): CA 43.562 43.562 43.636 -0.074 RESID 377 (G): H 9.332 9.332 7.732 1.600 RESID 378 (P): HA 4.720 4.720 4.488 0.232 RESID 378 (P): CA 62.727 62.727 62.417 0.310 RESID 378 (P): CB 31.920 31.920 32.751 -0.831 RESID 379 (W): N 122.708 122.708 119.861 2.847 RESID 379 (W): HA 4.157 4.157 4.332 -0.175 RESID 379 (W): CA 59.752 59.752 59.903 -0.151 RESID 379 (W): CB 30.060 30.060 28.528 1.532 RESID 379 (W): H 8.143 8.143 8.418 -0.275 RESID 380 (E): N 118.643 118.643 121.962 -3.319 RESID 380 (E): HA 3.880 3.880 3.923 -0.043 RESID 380 (E): CA 62.360 62.360 60.944 1.416 RESID 380 (E): CB 27.640 27.640 27.114 0.526 RESID 380 (E): H 9.078 9.078 7.933 1.145 RESID 381 (P): HA 4.181 4.181 4.205 -0.024 RESID 381 (P): CA 65.126 65.126 65.555 -0.429 RESID 381 (P): CB 30.998 30.998 31.326 -0.328 RESID 382 (H): N 114.442 114.442 115.804 -1.362 RESID 382 (H): HA 3.630 3.630 4.214 -0.584 RESID 382 (H): CA 58.814 58.814 58.553 0.261 RESID 382 (H): CB 26.032 26.032 29.154 -3.122 RESID 382 (H): H 7.991 7.991 7.332 0.659 RESID 383 (G): N 107.158 107.158 107.446 -0.288 RESID 383 (G): CA 45.699 45.699 46.137 -0.438 RESID 383 (G): H 7.870 7.870 8.223 -0.353 RESID 384 (S): N 116.650 116.650 119.766 -3.116 RESID 384 (S): HA 4.286 4.286 4.364 -0.079 RESID 384 (S): CA 57.759 57.759 58.650 -0.891 RESID 384 (S): CB 63.780 63.780 62.040 1.740 RESID 384 (S): H 7.594 7.594 7.835 -0.241 RESID 385 (A): N 125.612 125.612 126.155 -0.543 RESID 385 (A): HA 4.234 4.234 4.193 0.041 RESID 385 (A): CA 53.282 53.282 52.718 0.564 RESID 385 (A): CB 18.298 18.298 18.842 -0.544 RESID 385 (A): H 8.366 8.366 7.730 0.636 RESID 386 (W): N 114.748 114.748 123.916 -9.168 RESID 386 (W): HA 4.604 4.604 4.574 0.030 RESID 386 (W): CA 56.654 56.654 57.505 -0.851 RESID 386 (W): CB 29.116 29.116 29.035 0.081 RESID 386 (W): H 7.365 7.365 8.417 -1.052 RESID 387 (Y): N 120.590 120.590 124.526 -3.936 RESID 387 (Y): HA 4.255 4.255 4.539 -0.284 RESID 387 (Y): CA 58.600 58.600 56.463 2.137 RESID 387 (Y): CB 39.340 39.340 39.065 0.276 RESID 387 (Y): H 7.320 7.320 8.033 -0.713 RESID 388 (N): N 123.078 123.078 119.668 3.410 RESID 388 (N): HA 4.694 4.694 4.738 -0.044 RESID 388 (N): CA 52.800 52.800 53.927 -1.127 RESID 388 (N): CB 39.700 39.700 37.313 2.386 RESID 388 (N): H 7.625 7.625 8.709 -1.084 RESID 389 (C): N 124.806 124.806 124.764 0.042 RESID 389 (C): HA 4.293 4.293 4.739 -0.446 RESID 389 (C): CA 60.400 60.400 58.300 2.100 RESID 389 (C): CB 29.700 29.700 26.373 3.327 RESID 389 (C): H 8.054 8.054 8.133 -0.079 RESID 390 (N): N 123.811 123.811 124.373 -0.562 RESID 390 (N): HA 4.793 4.793 4.984 -0.191 RESID 390 (N): CA 53.100 53.100 53.257 -0.157 RESID 390 (N): CB 39.300 39.300 40.224 -0.924 RESID 390 (N): H 8.352 8.352 8.649 -0.297 RESID 391 (R): N 121.091 121.091 124.540 -3.449 RESID 391 (R): HA 4.248 4.248 4.607 -0.359 RESID 391 (R): CA 56.440 56.440 55.766 0.674 RESID 391 (R): CB 30.650 30.650 31.272 -0.622 RESID 391 (R): H 8.271 8.271 8.571 -0.300 RESID 392 (Y): N 120.924 120.924 117.789 3.135 RESID 392 (Y): HA 4.552 4.552 4.738 -0.186 RESID 392 (Y): CA 58.200 58.200 57.684 0.516 RESID 392 (Y): CB 38.700 38.700 38.600 0.100 RESID 392 (Y): H 8.044 8.044 8.322 -0.278 RESID 393 (N): N 120.939 120.939 118.986 1.953 RESID 393 (N): HA 4.687 4.687 4.454 0.233 RESID 393 (N): CA 53.200 53.200 53.695 -0.495 RESID 393 (N): CB 39.200 39.200 38.236 0.964 RESID 393 (N): H 8.193 8.193 8.033 0.160 RESID 394 (E): N 121.261 121.261 118.281 2.980 RESID 394 (E): CA 56.700 56.700 56.282 0.418 RESID 394 (E): CB 30.300 30.300 30.259 0.041 RESID 394 (E): H 8.250 8.250 7.813 0.437 RESID 395 (D): N 121.056 121.056 118.613 2.443 RESID 395 (D): HA 4.262 4.262 4.594 -0.332 RESID 395 (D): CA 54.400 54.400 55.927 -1.527 RESID 395 (D): CB 41.200 41.200 41.524 -0.324 RESID 395 (D): H 8.316 8.316 8.736 -0.420 N HA C CA CB H RESID 325 (K): 1.496 -0.008 ----- 0.994 -0.771 0.663 RESID 326 (K): 1.862 -0.078 ----- 1.136 -0.768 0.144 RESID 327 (C): 0.189 0.287 ----- -0.585 0.525 0.051 RESID 328 (D): -2.118 -0.128 ----- 0.444 -0.473 -0.272 RESID 329 (D): -0.712 -0.067 ----- 0.548 -0.123 0.576 RESID 330 (D): ----- ----- ----- 0.005 -0.990 ----- RESID 331 (S): 1.659 -0.169 ----- -0.011 0.414 -0.223 RESID 332 (E): 2.834 -0.149 ----- 1.022 0.708 0.183 RESID 333 (T): -0.058 -0.405 ----- 1.498 -0.009 0.634 RESID 334 (S): -1.114 -0.407 ----- 1.832 0.038 -0.533 RESID 335 (N): -0.528 0.109 ----- -2.520 0.426 -0.235 RESID 336 (W): 2.809 -0.062 ----- -0.276 0.027 -0.384 RESID 337 (I): 1.250 1.049 ----- -1.549 2.361 0.661 RESID 338 (A): 4.755 -0.019 ----- -1.603 0.637 0.333 RESID 339 (A): 2.931 0.178 ----- -1.073 0.398 0.737 RESID 340 (N): 2.556 -0.273 ----- 0.321 -0.832 0.685 RESID 341 (T): -0.484 -0.178 ----- 0.110 0.742 0.298 RESID 342 (K): -0.368 -0.133 ----- 1.219 1.075 -0.377 RESID 343 (E): -0.778 -0.294 ----- -0.330 -0.146 -0.555 RESID 344 (C): 1.562 -0.236 ----- -0.780 2.891 0.037 RESID 345 (P): ----- -0.159 ----- 0.102 1.210 ----- RESID 346 (K): 4.819 0.000 ----- -0.271 -0.438 1.626 RESID 347 (C): 6.776 0.215 ----- 1.637 3.707 0.958 RESID 348 (H): -0.051 0.169 ----- 0.948 -0.841 0.039 RESID 349 (V): 1.364 0.051 ----- 1.922 -0.077 0.902 RESID 350 (T): 0.476 -0.189 ----- 1.465 1.503 -0.187 RESID 351 (I): -2.171 0.023 ----- 0.216 -0.373 0.073 RESID 352 (E): -1.680 0.063 ----- -0.633 0.838 -0.431 RESID 353 (K): 2.255 0.157 ----- 1.434 0.573 -0.087 RESID 354 (D): 1.421 0.286 ----- -2.393 0.277 -0.286 RESID 355 (G): 4.037 ----- ----- 0.247 ----- -0.103 RESID 356 (G): -2.951 ----- ----- 0.903 ----- -0.083 RESID 357 (S): -1.456 -0.087 ----- -0.016 -0.386 0.002 RESID 358 (N): 0.645 0.020 ----- 0.495 0.149 -0.057 RESID 359 (H): -0.406 -1.108 ----- -2.122 -2.234 -0.228 RESID 360 (M): 7.140 -0.348 ----- -1.708 -5.050 0.907 RESID 361 (V): 2.654 -0.105 ----- 0.947 -0.817 -0.050 RESID 362 (C): 5.657 -0.490 ----- 1.866 2.572 0.694 RESID 363 (R): -0.655 -0.058 ----- 0.024 0.271 -0.750 RESID 364 (N): 4.195 0.084 ----- -0.131 -0.929 1.710 RESID 365 (Q): 4.790 -0.159 ----- 0.352 0.065 0.763 RESID 366 (N): -0.801 -0.016 ----- -0.821 -0.453 -0.228 RESID 367 (C): 5.991 -0.349 ----- 2.005 2.373 0.274 RESID 368 (K): -9.342 0.071 ----- 0.751 0.034 -0.372 RESID 369 (A): 4.083 -0.181 ----- 2.083 -0.492 1.524 RESID 370 (E): -4.655 0.557 ----- -1.344 0.623 -0.133 RESID 371 (F): 3.256 0.045 ----- -0.418 0.251 0.056 RESID 372 (C): 2.432 0.696 ----- -1.777 4.574 -0.138 RESID 373 (W): 1.562 -0.350 ----- 0.397 1.832 0.689 RESID 374 (V): 0.323 -0.477 ----- 0.938 1.025 1.189 RESID 375 (C): 5.861 0.021 ----- 0.523 2.421 0.632 RESID 376 (L): -0.175 -0.037 ----- 1.465 -0.564 0.128 RESID 377 (G): 4.911 ----- ----- -0.074 ----- 1.600 RESID 378 (P): ----- 0.232 ----- 0.310 -0.831 ----- RESID 379 (W): 2.847 -0.175 ----- -0.151 1.532 -0.275 RESID 380 (E): -3.319 -0.043 ----- 1.416 0.526 1.145 RESID 381 (P): ----- -0.024 ----- -0.429 -0.328 ----- RESID 382 (H): -1.362 -0.584 ----- 0.261 -3.122 0.659 RESID 383 (G): -0.288 ----- ----- -0.438 ----- -0.353 RESID 384 (S): -3.116 -0.079 ----- -0.891 1.740 -0.241 RESID 385 (A): -0.543 0.041 ----- 0.564 -0.544 0.636 RESID 386 (W): -9.168 0.030 ----- -0.851 0.081 -1.052 RESID 387 (Y): -3.936 -0.284 ----- 2.137 0.276 -0.713 RESID 388 (N): 3.410 -0.044 ----- -1.127 2.386 -1.084 RESID 389 (C): 0.042 -0.446 ----- 2.100 3.327 -0.079 RESID 390 (N): -0.562 -0.191 ----- -0.157 -0.924 -0.297 RESID 391 (R): -3.449 -0.359 ----- 0.674 -0.622 -0.300 RESID 392 (Y): 3.135 -0.186 ----- 0.516 0.100 -0.278 RESID 393 (N): 1.953 0.233 ----- -0.495 0.964 0.160 RESID 394 (E): 2.980 ----- ----- 0.418 0.041 0.437 RESID 395 (D): 2.443 -0.332 ----- -1.527 -0.324 -0.420 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 67 Average Difference: -0.882 +/- 3.230 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 73 Average Difference: 0.065 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 72 Average Difference: -0.165 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.498 ppm Count: 68 Average Difference: -0.320 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 67 Average Difference: -0.164 +/- 0.623 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.301 0.161 RESID 324 (S): CB 64.065 64.065 63.723 0.342 RESID 325 (K): N 123.560 123.560 126.779 -3.219 RESID 325 (K): HA 4.519 4.519 4.579 -0.060 RESID 325 (K): CA 56.536 56.536 55.968 0.568 RESID 325 (K): CB 33.117 33.117 33.406 -0.289 RESID 325 (K): H 8.444 8.444 8.532 -0.088 RESID 326 (K): N 123.888 123.888 123.038 0.850 RESID 326 (K): HA 4.363 4.363 4.527 -0.164 RESID 326 (K): CA 56.617 56.617 55.941 0.676 RESID 326 (K): CB 33.080 33.080 32.955 0.125 RESID 326 (K): H 8.516 8.516 8.497 0.019 RESID 327 (C): N 120.545 120.545 117.679 2.866 RESID 327 (C): HA 4.505 4.505 4.547 -0.042 RESID 327 (C): CA 58.350 58.350 57.911 0.438 RESID 327 (C): CB 28.230 28.230 28.295 -0.065 RESID 327 (C): H 8.464 8.464 8.104 0.360 RESID 328 (D): N 122.777 122.777 121.551 1.226 RESID 328 (D): HA 4.534 4.534 4.656 -0.122 RESID 328 (D): CA 54.556 54.556 54.659 -0.103 RESID 328 (D): CB 40.982 40.982 40.284 0.698 RESID 328 (D): H 8.462 8.462 8.406 0.056 RESID 329 (D): N 120.251 120.251 122.210 -1.959 RESID 329 (D): HA 4.627 4.627 4.868 -0.241 RESID 329 (D): CA 54.556 54.556 52.911 1.645 RESID 329 (D): CB 41.265 41.265 43.712 -2.447 RESID 329 (D): H 8.175 8.175 7.881 0.294 RESID 330 (D): CA 54.544 54.544 54.294 0.250 RESID 330 (D): CB 40.862 40.862 42.340 -1.478 RESID 331 (S): N 116.113 116.113 116.067 0.046 RESID 331 (S): HA 4.369 4.369 4.460 -0.091 RESID 331 (S): CA 59.415 59.415 59.931 -0.516 RESID 331 (S): CB 63.815 63.815 64.024 -0.209 RESID 331 (S): H 8.306 8.306 8.615 -0.309 RESID 332 (E): N 122.479 122.479 119.939 2.540 RESID 332 (E): HA 4.348 4.348 4.245 0.103 RESID 332 (E): CA 57.103 57.103 57.745 -0.642 RESID 332 (E): CB 30.020 30.020 29.868 0.152 RESID 332 (E): H 8.452 8.452 8.808 -0.356 RESID 333 (T): N 114.075 114.075 109.378 4.697 RESID 333 (T): HA 4.280 4.280 4.441 -0.161 RESID 333 (T): CA 62.585 62.585 61.106 1.479 RESID 333 (T): CB 69.714 69.714 68.751 0.963 RESID 333 (T): H 8.107 8.107 7.811 0.296 RESID 334 (S): N 117.720 117.720 118.683 -0.963 RESID 334 (S): HA 4.391 4.391 4.533 -0.142 RESID 334 (S): CA 59.127 59.127 58.861 0.266 RESID 334 (S): CB 63.502 63.502 64.026 -0.524 RESID 334 (S): H 8.281 8.281 7.506 0.775 RESID 335 (N): N 120.849 120.849 124.993 -4.144 RESID 335 (N): HA 4.685 4.685 4.674 0.011 RESID 335 (N): CA 53.725 53.725 55.407 -1.682 RESID 335 (N): CB 38.865 38.865 39.281 -0.416 RESID 335 (N): H 8.364 8.364 8.991 -0.627 RESID 336 (W): N 121.716 121.716 119.646 2.070 RESID 336 (W): HA 4.600 4.600 4.666 -0.066 RESID 336 (W): CA 58.250 58.250 58.718 -0.468 RESID 336 (W): CB 29.442 29.442 29.506 -0.064 RESID 336 (W): H 8.071 8.071 8.326 -0.255 RESID 337 (I): N 122.887 122.887 120.303 2.584 RESID 337 (I): HA 3.966 3.966 2.945 1.021 RESID 337 (I): CA 61.674 61.674 63.454 -1.780 RESID 337 (I): CB 38.805 38.805 36.425 2.380 RESID 337 (I): H 7.920 7.920 7.798 0.122 RESID 338 (A): N 126.913 126.913 120.949 5.964 RESID 338 (A): HA 4.184 4.184 4.479 -0.295 RESID 338 (A): CA 53.057 53.057 53.877 -0.820 RESID 338 (A): CB 19.087 19.087 18.653 0.434 RESID 338 (A): H 8.099 8.099 7.631 0.468 RESID 339 (A): N 122.081 122.081 120.338 1.743 RESID 339 (A): HA 4.364 4.364 4.269 0.095 RESID 339 (A): CA 52.892 52.892 53.896 -1.004 RESID 339 (A): CB 19.423 19.423 19.737 -0.314 RESID 339 (A): H 8.119 8.119 7.402 0.717 RESID 340 (N): N 117.397 117.397 114.834 2.563 RESID 340 (N): HA 5.008 5.008 5.336 -0.328 RESID 340 (N): CA 53.423 53.423 53.356 0.067 RESID 340 (N): CB 39.299 39.299 40.283 -0.984 RESID 340 (N): H 8.425 8.425 8.154 0.271 RESID 341 (T): N 111.761 111.761 111.356 0.405 RESID 341 (T): HA 5.387 5.387 5.455 -0.068 RESID 341 (T): CA 61.310 61.310 61.145 0.165 RESID 341 (T): CB 71.825 71.825 71.698 0.127 RESID 341 (T): H 7.800 7.800 7.402 0.398 RESID 342 (K): N 122.431 122.431 121.806 0.625 RESID 342 (K): HA 4.542 4.542 4.667 -0.125 RESID 342 (K): CA 55.551 55.551 54.394 1.157 RESID 342 (K): CB 37.098 37.098 36.442 0.656 RESID 342 (K): H 8.764 8.764 9.130 -0.366 RESID 343 (E): N 118.450 118.450 119.268 -0.818 RESID 343 (E): HA 4.626 4.626 4.854 -0.228 RESID 343 (E): CA 54.605 54.605 54.875 -0.270 RESID 343 (E): CB 32.034 32.034 32.250 -0.216 RESID 343 (E): H 7.840 7.840 8.516 -0.676 RESID 344 (C): N 124.814 124.814 122.848 1.966 RESID 344 (C): HA 3.861 3.861 4.329 -0.468 RESID 344 (C): CA 56.215 56.215 56.907 -0.692 RESID 344 (C): CB 31.072 31.072 27.692 3.380 RESID 344 (C): H 8.442 8.442 8.504 -0.062 RESID 345 (P): HA 4.133 4.133 4.315 -0.182 RESID 345 (P): CA 63.482 63.482 63.434 0.048 RESID 345 (P): CB 32.365 32.365 31.235 1.131 RESID 346 (K): N 121.802 121.802 116.620 5.182 RESID 346 (K): HA 4.339 4.339 4.299 0.040 RESID 346 (K): CA 56.990 56.990 56.487 0.503 RESID 346 (K): CB 33.247 33.247 33.203 0.044 RESID 346 (K): H 9.097 9.097 7.482 1.615 RESID 347 (C): N 119.802 119.802 113.955 5.847 RESID 347 (C): HA 4.843 4.843 4.624 0.219 RESID 347 (C): CA 59.186 59.186 57.759 1.427 RESID 347 (C): CB 31.533 31.533 28.235 3.298 RESID 347 (C): H 8.579 8.579 7.612 0.967 RESID 348 (H): N 116.272 116.272 116.125 0.147 RESID 348 (H): HA 4.455 4.455 4.223 0.232 RESID 348 (H): CA 57.580 57.580 56.709 0.871 RESID 348 (H): CB 25.861 25.861 26.520 -0.659 RESID 348 (H): H 7.677 7.677 7.837 -0.160 RESID 349 (V): N 121.807 121.807 120.129 1.678 RESID 349 (V): HA 4.262 4.262 4.187 0.075 RESID 349 (V): CA 63.720 63.720 62.285 1.435 RESID 349 (V): CB 32.061 32.061 32.716 -0.655 RESID 349 (V): H 8.419 8.419 7.384 1.035 RESID 350 (T): N 121.010 121.010 121.766 -0.756 RESID 350 (T): HA 4.498 4.498 4.559 -0.061 RESID 350 (T): CA 64.184 64.184 62.887 1.297 RESID 350 (T): CB 69.914 69.914 68.369 1.545 RESID 350 (T): H 8.351 8.351 8.660 -0.309 RESID 351 (I): N 125.134 125.134 125.841 -0.707 RESID 351 (I): HA 4.640 4.640 4.720 -0.080 RESID 351 (I): CA 59.764 59.764 59.355 0.409 RESID 351 (I): CB 41.528 41.528 41.763 -0.235 RESID 351 (I): H 9.122 9.122 8.988 0.134 RESID 352 (E): N 124.856 124.856 126.393 -1.537 RESID 352 (E): HA 5.018 5.018 4.647 0.371 RESID 352 (E): CA 54.444 54.444 55.062 -0.618 RESID 352 (E): CB 32.040 32.040 31.945 0.095 RESID 352 (E): H 8.182 8.182 8.617 -0.435 RESID 353 (K): N 125.146 125.146 123.161 1.985 RESID 353 (K): HA 3.603 3.603 3.487 0.116 RESID 353 (K): CA 56.558 56.558 55.579 0.979 RESID 353 (K): CB 32.862 32.862 32.096 0.766 RESID 353 (K): H 7.979 7.979 7.743 0.236 RESID 354 (D): N 126.881 126.881 124.954 1.927 RESID 354 (D): HA 4.657 4.657 4.522 0.135 RESID 354 (D): CA 53.240 53.240 54.591 -1.351 RESID 354 (D): CB 41.439 41.439 41.331 0.108 RESID 354 (D): H 8.278 8.278 8.806 -0.528 RESID 355 (G): N 109.705 109.705 107.695 2.010 RESID 355 (G): CA 45.211 45.211 44.796 0.415 RESID 355 (G): H 8.047 8.047 8.204 -0.157 RESID 356 (G): N 107.360 107.360 110.242 -2.882 RESID 356 (G): CA 45.561 45.561 44.715 0.846 RESID 356 (G): H 8.382 8.382 8.313 0.069 RESID 357 (S): N 114.405 114.405 117.188 -2.783 RESID 357 (S): HA 4.420 4.420 4.299 0.121 RESID 357 (S): CA 57.440 57.440 58.488 -1.048 RESID 357 (S): CB 64.250 64.250 64.331 -0.081 RESID 357 (S): H 7.848 7.848 8.319 -0.471 RESID 358 (N): N 119.779 119.779 122.098 -2.319 RESID 358 (N): HA 4.791 4.791 4.835 -0.044 RESID 358 (N): CA 54.270 54.270 54.462 -0.192 RESID 358 (N): CB 39.487 39.487 39.229 0.258 RESID 358 (N): H 8.876 8.876 8.965 -0.089 RESID 359 (H): N 120.336 120.336 118.703 1.633 RESID 359 (H): HA 3.345 3.345 4.593 -1.248 RESID 359 (H): CA 53.946 53.946 56.007 -2.061 RESID 359 (H): CB 26.960 26.960 28.873 -1.913 RESID 359 (H): H 7.985 7.985 8.456 -0.471 RESID 360 (M): N 129.038 129.038 122.353 6.685 RESID 360 (M): HA 4.486 4.486 4.771 -0.285 RESID 360 (M): CA 52.448 52.448 53.923 -1.475 RESID 360 (M): CB 30.449 30.449 36.299 -5.850 RESID 360 (M): H 8.736 8.736 8.638 0.098 RESID 361 (V): N 120.803 120.803 119.086 1.717 RESID 361 (V): HA 4.406 4.406 4.463 -0.057 RESID 361 (V): CA 60.918 60.918 59.937 0.981 RESID 361 (V): CB 33.523 33.523 34.261 -0.739 RESID 361 (V): H 7.724 7.724 7.844 -0.120 RESID 362 (C): N 130.486 130.486 126.231 4.255 RESID 362 (C): HA 4.061 4.061 4.485 -0.424 RESID 362 (C): CA 61.870 61.870 60.303 1.567 RESID 362 (C): CB 31.457 31.457 28.383 3.074 RESID 362 (C): H 9.336 9.336 8.664 0.672 RESID 363 (R): N 125.072 125.072 126.468 -1.396 RESID 363 (R): HA 4.233 4.233 4.195 0.038 RESID 363 (R): CA 56.645 56.645 57.500 -0.855 RESID 363 (R): CB 30.264 30.264 30.496 -0.232 RESID 363 (R): H 7.912 7.912 8.761 -0.849 RESID 364 (N): N 124.371 124.371 119.879 4.492 RESID 364 (N): HA 4.760 4.760 4.670 0.090 RESID 364 (N): CA 53.160 53.160 53.003 0.157 RESID 364 (N): CB 38.128 38.128 39.283 -1.155 RESID 364 (N): H 9.468 9.468 7.732 1.736 RESID 365 (Q): N 129.368 129.368 126.447 2.921 RESID 365 (Q): HA 3.982 3.982 4.166 -0.184 RESID 365 (Q): CA 58.109 58.109 57.849 0.260 RESID 365 (Q): CB 28.170 28.170 28.273 -0.103 RESID 365 (Q): H 9.428 9.428 8.812 0.616 RESID 366 (N): N 115.099 115.099 116.733 -1.634 RESID 366 (N): HA 4.766 4.766 4.641 0.125 RESID 366 (N): CA 53.479 53.479 54.104 -0.625 RESID 366 (N): CB 38.813 38.813 40.200 -1.387 RESID 366 (N): H 7.977 7.977 8.528 -0.551 RESID 367 (C): N 124.097 124.097 117.915 6.182 RESID 367 (C): HA 4.363 4.363 4.676 -0.313 RESID 367 (C): CA 60.880 60.880 59.067 1.813 RESID 367 (C): CB 32.564 32.564 30.149 2.415 RESID 367 (C): H 8.134 8.134 7.715 0.419 RESID 368 (K): N 109.366 109.366 118.922 -9.556 RESID 368 (K): HA 4.175 4.175 4.048 0.127 RESID 368 (K): CA 57.874 57.874 57.035 0.839 RESID 368 (K): CB 29.631 29.631 29.575 0.056 RESID 368 (K): H 7.838 7.838 8.232 -0.394 RESID 369 (A): N 125.636 125.636 121.439 4.197 RESID 369 (A): HA 4.213 4.213 4.404 -0.191 RESID 369 (A): CA 54.250 54.250 51.459 2.791 RESID 369 (A): CB 20.047 20.047 20.392 -0.344 RESID 369 (A): H 8.957 8.957 7.453 1.504 RESID 370 (E): N 117.214 117.214 124.083 -6.869 RESID 370 (E): HA 5.713 5.713 5.057 0.656 RESID 370 (E): CA 54.654 54.654 56.708 -2.054 RESID 370 (E): CB 31.640 31.640 30.713 0.927 RESID 370 (E): H 8.437 8.437 8.544 -0.107 RESID 371 (F): N 122.060 122.060 117.305 4.755 RESID 371 (F): HA 5.586 5.586 5.121 0.465 RESID 371 (F): CA 55.373 55.373 55.941 -0.568 RESID 371 (F): CB 41.679 41.679 40.869 0.810 RESID 371 (F): H 8.689 8.689 8.609 0.080 RESID 372 (C): N 122.420 122.420 119.219 3.201 RESID 372 (C): HA 5.232 5.232 4.718 0.514 RESID 372 (C): CA 56.771 56.771 57.955 -1.184 RESID 372 (C): CB 33.620 33.620 29.017 4.603 RESID 372 (C): H 8.686 8.686 8.469 0.217 RESID 373 (W): N 130.488 130.488 128.844 1.644 RESID 373 (W): HA 4.246 4.246 4.553 -0.307 RESID 373 (W): CA 60.476 60.476 60.404 0.072 RESID 373 (W): CB 31.934 31.934 30.020 1.915 RESID 373 (W): H 9.841 9.841 8.894 0.947 RESID 374 (V): N 117.253 117.253 117.634 -0.381 RESID 374 (V): HA 3.480 3.480 3.679 -0.199 RESID 374 (V): CA 66.315 66.315 66.103 0.212 RESID 374 (V): CB 32.890 32.890 32.547 0.343 RESID 374 (V): H 8.979 8.979 7.731 1.248 RESID 375 (C): N 116.139 116.139 112.731 3.408 RESID 375 (C): HA 4.873 4.873 4.654 0.219 RESID 375 (C): CA 58.459 58.459 57.755 0.704 RESID 375 (C): CB 32.060 32.060 27.916 4.144 RESID 375 (C): H 8.136 8.136 7.695 0.441 RESID 376 (L): N 120.432 120.432 120.045 0.387 RESID 376 (L): HA 4.467 4.467 4.440 0.027 RESID 376 (L): CA 57.196 57.196 55.508 1.688 RESID 376 (L): CB 39.038 39.038 39.890 -0.852 RESID 376 (L): H 8.424 8.424 7.686 0.738 RESID 377 (G): N 111.781 111.781 107.036 4.745 RESID 377 (G): CA 43.562 43.562 44.100 -0.538 RESID 377 (G): H 9.332 9.332 7.658 1.674 RESID 378 (P): HA 4.720 4.720 4.372 0.348 RESID 378 (P): CA 62.727 62.727 62.488 0.239 RESID 378 (P): CB 31.920 31.920 32.635 -0.715 RESID 379 (W): N 122.708 122.708 121.007 1.701 RESID 379 (W): HA 4.157 4.157 4.376 -0.219 RESID 379 (W): CA 59.752 59.752 59.802 -0.050 RESID 379 (W): CB 30.060 30.060 28.539 1.521 RESID 379 (W): H 8.143 8.143 8.397 -0.254 RESID 380 (E): N 118.643 118.643 121.496 -2.853 RESID 380 (E): HA 3.880 3.880 4.029 -0.149 RESID 380 (E): CA 62.360 62.360 60.629 1.731 RESID 380 (E): CB 27.640 27.640 27.099 0.541 RESID 380 (E): H 9.078 9.078 8.052 1.026 RESID 381 (P): HA 4.181 4.181 4.201 -0.020 RESID 381 (P): CA 65.126 65.126 65.514 -0.389 RESID 381 (P): CB 30.998 30.998 31.199 -0.201 RESID 382 (H): N 114.442 114.442 118.315 -3.873 RESID 382 (H): HA 3.630 3.630 4.544 -0.914 RESID 382 (H): CA 58.814 58.814 59.696 -0.882 RESID 382 (H): CB 26.032 26.032 29.463 -3.431 RESID 382 (H): H 7.991 7.991 7.859 0.132 RESID 383 (G): N 107.158 107.158 104.452 2.706 RESID 383 (G): CA 45.699 45.699 45.157 0.541 RESID 383 (G): H 7.870 7.870 8.507 -0.637 RESID 384 (S): N 116.650 116.650 116.927 -0.277 RESID 384 (S): HA 4.286 4.286 4.467 -0.181 RESID 384 (S): CA 57.759 57.759 56.663 1.096 RESID 384 (S): CB 63.780 63.780 62.492 1.288 RESID 384 (S): H 7.594 7.594 7.291 0.303 RESID 385 (A): N 125.612 125.612 129.996 -4.384 RESID 385 (A): HA 4.234 4.234 4.243 -0.009 RESID 385 (A): CA 53.282 53.282 53.247 0.035 RESID 385 (A): CB 18.298 18.298 17.836 0.462 RESID 385 (A): H 8.366 8.366 8.535 -0.169 RESID 386 (W): N 114.748 114.748 115.537 -0.789 RESID 386 (W): HA 4.604 4.604 4.638 -0.034 RESID 386 (W): CA 56.654 56.654 57.476 -0.822 RESID 386 (W): CB 29.116 29.116 27.089 2.027 RESID 386 (W): H 7.365 7.365 7.513 -0.148 RESID 387 (Y): N 120.590 120.590 122.969 -2.379 RESID 387 (Y): HA 4.255 4.255 4.424 -0.169 RESID 387 (Y): CA 58.600 58.600 58.719 -0.119 RESID 387 (Y): CB 39.340 39.340 39.353 -0.013 RESID 387 (Y): H 7.320 7.320 7.832 -0.512 RESID 388 (N): N 123.078 123.078 125.316 -2.238 RESID 388 (N): HA 4.694 4.694 4.481 0.213 RESID 388 (N): CA 52.800 52.800 53.028 -0.228 RESID 388 (N): CB 39.700 39.700 38.441 1.259 RESID 388 (N): H 7.625 7.625 8.341 -0.716 RESID 389 (C): N 124.806 124.806 123.909 0.897 RESID 389 (C): HA 4.293 4.293 4.107 0.186 RESID 389 (C): CA 60.400 60.400 59.004 1.396 RESID 389 (C): CB 29.700 29.700 25.970 3.730 RESID 389 (C): H 8.054 8.054 8.545 -0.491 RESID 390 (N): N 123.811 123.811 126.890 -3.079 RESID 390 (N): HA 4.793 4.793 4.502 0.291 RESID 390 (N): CA 53.100 53.100 54.097 -0.997 RESID 390 (N): CB 39.300 39.300 39.212 0.088 RESID 390 (N): H 8.352 8.352 8.284 0.068 RESID 391 (R): N 121.091 121.091 124.382 -3.291 RESID 391 (R): HA 4.248 4.248 4.243 0.005 RESID 391 (R): CA 56.440 56.440 55.839 0.601 RESID 391 (R): CB 30.650 30.650 30.694 -0.044 RESID 391 (R): H 8.271 8.271 8.525 -0.254 RESID 392 (Y): N 120.924 120.924 119.129 1.795 RESID 392 (Y): HA 4.552 4.552 4.561 -0.009 RESID 392 (Y): CA 58.200 58.200 58.389 -0.189 RESID 392 (Y): CB 38.700 38.700 38.659 0.041 RESID 392 (Y): H 8.044 8.044 8.008 0.036 RESID 393 (N): N 120.939 120.939 118.089 2.850 RESID 393 (N): HA 4.687 4.687 4.745 -0.058 RESID 393 (N): CA 53.200 53.200 52.785 0.415 RESID 393 (N): CB 39.200 39.200 38.640 0.560 RESID 393 (N): H 8.193 8.193 7.587 0.606 RESID 394 (E): N 121.261 121.261 118.070 3.191 RESID 394 (E): CA 56.700 56.700 56.068 0.632 RESID 394 (E): CB 30.300 30.300 31.067 -0.766 RESID 394 (E): H 8.250 8.250 7.573 0.677 RESID 395 (D): N 121.056 121.056 121.223 -0.167 RESID 395 (D): HA 4.262 4.262 4.509 -0.247 RESID 395 (D): CA 54.400 54.400 55.219 -0.819 RESID 395 (D): CB 41.200 41.200 41.217 -0.017 RESID 395 (D): H 8.316 8.316 8.476 -0.160 N HA C CA CB H RESID 325 (K): -3.219 -0.060 ----- 0.568 -0.289 -0.088 RESID 326 (K): 0.850 -0.164 ----- 0.676 0.125 0.019 RESID 327 (C): 2.866 -0.042 ----- 0.438 -0.065 0.360 RESID 328 (D): 1.226 -0.122 ----- -0.103 0.698 0.056 RESID 329 (D): -1.959 -0.241 ----- 1.645 -2.447 0.294 RESID 330 (D): ----- ----- ----- 0.250 -1.478 ----- RESID 331 (S): 0.046 -0.091 ----- -0.516 -0.209 -0.309 RESID 332 (E): 2.540 0.103 ----- -0.642 0.152 -0.356 RESID 333 (T): 4.697 -0.161 ----- 1.479 0.963 0.296 RESID 334 (S): -0.963 -0.142 ----- 0.266 -0.524 0.775 RESID 335 (N): -4.144 0.011 ----- -1.682 -0.416 -0.627 RESID 336 (W): 2.070 -0.066 ----- -0.468 -0.064 -0.255 RESID 337 (I): 2.584 1.021 ----- -1.780 2.380 0.122 RESID 338 (A): 5.964 -0.295 ----- -0.820 0.434 0.468 RESID 339 (A): 1.743 0.095 ----- -1.004 -0.314 0.717 RESID 340 (N): 2.563 -0.328 ----- 0.067 -0.984 0.271 RESID 341 (T): 0.405 -0.068 ----- 0.165 0.127 0.398 RESID 342 (K): 0.625 -0.125 ----- 1.157 0.656 -0.366 RESID 343 (E): -0.818 -0.228 ----- -0.270 -0.216 -0.676 RESID 344 (C): 1.966 -0.468 ----- -0.692 3.380 -0.062 RESID 345 (P): ----- -0.182 ----- 0.048 1.131 ----- RESID 346 (K): 5.182 0.040 ----- 0.503 0.044 1.615 RESID 347 (C): 5.847 0.219 ----- 1.427 3.298 0.967 RESID 348 (H): 0.147 0.232 ----- 0.871 -0.659 -0.160 RESID 349 (V): 1.678 0.075 ----- 1.435 -0.655 1.035 RESID 350 (T): -0.756 -0.061 ----- 1.297 1.545 -0.309 RESID 351 (I): -0.707 -0.080 ----- 0.409 -0.235 0.134 RESID 352 (E): -1.537 0.371 ----- -0.618 0.095 -0.435 RESID 353 (K): 1.985 0.116 ----- 0.979 0.766 0.236 RESID 354 (D): 1.927 0.135 ----- -1.351 0.108 -0.528 RESID 355 (G): 2.010 ----- ----- 0.415 ----- -0.157 RESID 356 (G): -2.882 ----- ----- 0.846 ----- 0.069 RESID 357 (S): -2.783 0.121 ----- -1.048 -0.081 -0.471 RESID 358 (N): -2.319 -0.044 ----- -0.192 0.258 -0.089 RESID 359 (H): 1.633 -1.248 ----- -2.061 -1.913 -0.471 RESID 360 (M): 6.685 -0.285 ----- -1.475 -5.850 0.098 RESID 361 (V): 1.717 -0.057 ----- 0.981 -0.739 -0.120 RESID 362 (C): 4.255 -0.424 ----- 1.567 3.074 0.672 RESID 363 (R): -1.396 0.038 ----- -0.855 -0.232 -0.849 RESID 364 (N): 4.492 0.090 ----- 0.157 -1.155 1.736 RESID 365 (Q): 2.921 -0.184 ----- 0.260 -0.103 0.616 RESID 366 (N): -1.634 0.125 ----- -0.625 -1.387 -0.551 RESID 367 (C): 6.182 -0.313 ----- 1.813 2.415 0.419 RESID 368 (K): -9.556 0.127 ----- 0.839 0.056 -0.394 RESID 369 (A): 4.197 -0.191 ----- 2.791 -0.344 1.504 RESID 370 (E): -6.869 0.656 ----- -2.054 0.927 -0.107 RESID 371 (F): 4.755 0.465 ----- -0.568 0.810 0.080 RESID 372 (C): 3.201 0.514 ----- -1.184 4.603 0.217 RESID 373 (W): 1.644 -0.307 ----- 0.072 1.915 0.947 RESID 374 (V): -0.381 -0.199 ----- 0.212 0.343 1.248 RESID 375 (C): 3.408 0.219 ----- 0.704 4.144 0.441 RESID 376 (L): 0.387 0.027 ----- 1.688 -0.852 0.738 RESID 377 (G): 4.745 ----- ----- -0.538 ----- 1.674 RESID 378 (P): ----- 0.348 ----- 0.239 -0.715 ----- RESID 379 (W): 1.701 -0.219 ----- -0.050 1.521 -0.254 RESID 380 (E): -2.853 -0.149 ----- 1.731 0.541 1.026 RESID 381 (P): ----- -0.020 ----- -0.389 -0.201 ----- RESID 382 (H): -3.873 -0.914 ----- -0.882 -3.431 0.132 RESID 383 (G): 2.706 ----- ----- 0.541 ----- -0.637 RESID 384 (S): -0.277 -0.181 ----- 1.096 1.288 0.303 RESID 385 (A): -4.384 -0.009 ----- 0.035 0.462 -0.169 RESID 386 (W): -0.789 -0.034 ----- -0.822 2.027 -0.148 RESID 387 (Y): -2.379 -0.169 ----- -0.119 -0.013 -0.512 RESID 388 (N): -2.238 0.213 ----- -0.228 1.259 -0.716 RESID 389 (C): 0.897 0.186 ----- 1.396 3.730 -0.491 RESID 390 (N): -3.079 0.291 ----- -0.997 0.088 0.068 RESID 391 (R): -3.291 0.005 ----- 0.601 -0.044 -0.254 RESID 392 (Y): 1.795 -0.009 ----- -0.189 0.041 0.036 RESID 393 (N): 2.850 -0.058 ----- 0.415 0.560 0.606 RESID 394 (E): 3.191 ----- ----- 0.632 -0.766 0.677 RESID 395 (D): -0.167 -0.247 ----- -0.819 -0.017 -0.160 DATA CS_STAT_INFO N RMS: 3.245 ppm Count: 67 Average Difference: -0.702 +/- 3.192 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 73 Average Difference: 0.027 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 72 Average Difference: -0.109 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 68 Average Difference: -0.293 +/- 1.631 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 67 Average Difference: -0.154 +/- 0.609 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 57.843 0.619 RESID 324 (S): CB 64.065 64.065 64.329 -0.263 RESID 325 (K): N 123.560 123.560 121.531 2.029 RESID 325 (K): HA 4.519 4.519 4.447 0.072 RESID 325 (K): CA 56.536 56.536 55.921 0.615 RESID 325 (K): CB 33.117 33.117 33.335 -0.218 RESID 325 (K): H 8.444 8.444 8.434 0.010 RESID 326 (K): N 123.888 123.888 123.368 0.520 RESID 326 (K): HA 4.363 4.363 4.284 0.079 RESID 326 (K): CA 56.617 56.617 55.819 0.798 RESID 326 (K): CB 33.080 33.080 32.135 0.945 RESID 326 (K): H 8.516 8.516 7.893 0.623 RESID 327 (C): N 120.545 120.545 126.083 -5.538 RESID 327 (C): HA 4.505 4.505 4.474 0.031 RESID 327 (C): CA 58.350 58.350 58.783 -0.433 RESID 327 (C): CB 28.230 28.230 29.260 -1.030 RESID 327 (C): H 8.464 8.464 8.652 -0.188 RESID 328 (D): N 122.777 122.777 125.870 -3.093 RESID 328 (D): HA 4.534 4.534 4.487 0.047 RESID 328 (D): CA 54.556 54.556 54.382 0.174 RESID 328 (D): CB 40.982 40.982 41.029 -0.047 RESID 328 (D): H 8.462 8.462 8.496 -0.034 RESID 329 (D): N 120.251 120.251 120.976 -0.725 RESID 329 (D): HA 4.627 4.627 4.753 -0.126 RESID 329 (D): CA 54.556 54.556 53.791 0.765 RESID 329 (D): CB 41.265 41.265 42.960 -1.695 RESID 329 (D): H 8.175 8.175 7.609 0.566 RESID 330 (D): CA 54.544 54.544 54.884 -0.340 RESID 330 (D): CB 40.862 40.862 41.855 -0.994 RESID 331 (S): N 116.113 116.113 122.624 -6.511 RESID 331 (S): HA 4.369 4.369 4.604 -0.235 RESID 331 (S): CA 59.415 59.415 57.487 1.928 RESID 331 (S): CB 63.815 63.815 62.082 1.733 RESID 331 (S): H 8.306 8.306 8.487 -0.181 RESID 332 (E): N 122.479 122.479 120.164 2.315 RESID 332 (E): HA 4.348 4.348 4.050 0.298 RESID 332 (E): CA 57.103 57.103 58.263 -1.160 RESID 332 (E): CB 30.020 30.020 28.737 1.283 RESID 332 (E): H 8.452 8.452 8.760 -0.308 RESID 333 (T): N 114.075 114.075 111.364 2.711 RESID 333 (T): HA 4.280 4.280 4.471 -0.191 RESID 333 (T): CA 62.585 62.585 62.012 0.573 RESID 333 (T): CB 69.714 69.714 67.634 2.080 RESID 333 (T): H 8.107 8.107 8.196 -0.089 RESID 334 (S): N 117.720 117.720 120.053 -2.333 RESID 334 (S): HA 4.391 4.391 4.773 -0.382 RESID 334 (S): CA 59.127 59.127 57.877 1.250 RESID 334 (S): CB 63.502 63.502 61.431 2.071 RESID 334 (S): H 8.281 8.281 8.005 0.276 RESID 335 (N): N 120.849 120.849 122.518 -1.669 RESID 335 (N): HA 4.685 4.685 4.558 0.127 RESID 335 (N): CA 53.725 53.725 56.660 -2.935 RESID 335 (N): CB 38.865 38.865 38.734 0.131 RESID 335 (N): H 8.364 8.364 8.301 0.063 RESID 336 (W): N 121.716 121.716 119.473 2.243 RESID 336 (W): HA 4.600 4.600 4.588 0.012 RESID 336 (W): CA 58.250 58.250 59.108 -0.858 RESID 336 (W): CB 29.442 29.442 29.420 0.022 RESID 336 (W): H 8.071 8.071 8.230 -0.159 RESID 337 (I): N 122.887 122.887 121.612 1.275 RESID 337 (I): HA 3.966 3.966 2.902 1.064 RESID 337 (I): CA 61.674 61.674 63.349 -1.675 RESID 337 (I): CB 38.805 38.805 36.204 2.601 RESID 337 (I): H 7.920 7.920 6.806 1.114 RESID 338 (A): N 126.913 126.913 121.816 5.097 RESID 338 (A): HA 4.184 4.184 4.115 0.069 RESID 338 (A): CA 53.057 53.057 54.720 -1.663 RESID 338 (A): CB 19.087 19.087 18.430 0.657 RESID 338 (A): H 8.099 8.099 7.634 0.465 RESID 339 (A): N 122.081 122.081 118.662 3.419 RESID 339 (A): HA 4.364 4.364 4.222 0.142 RESID 339 (A): CA 52.892 52.892 53.606 -0.714 RESID 339 (A): CB 19.423 19.423 19.401 0.022 RESID 339 (A): H 8.119 8.119 7.308 0.811 RESID 340 (N): N 117.397 117.397 116.142 1.255 RESID 340 (N): HA 5.008 5.008 5.291 -0.283 RESID 340 (N): CA 53.423 53.423 53.069 0.354 RESID 340 (N): CB 39.299 39.299 39.475 -0.176 RESID 340 (N): H 8.425 8.425 7.852 0.573 RESID 341 (T): N 111.761 111.761 111.912 -0.151 RESID 341 (T): HA 5.387 5.387 5.472 -0.085 RESID 341 (T): CA 61.310 61.310 61.238 0.072 RESID 341 (T): CB 71.825 71.825 71.099 0.726 RESID 341 (T): H 7.800 7.800 7.496 0.304 RESID 342 (K): N 122.431 122.431 122.426 0.005 RESID 342 (K): HA 4.542 4.542 4.691 -0.149 RESID 342 (K): CA 55.551 55.551 54.507 1.044 RESID 342 (K): CB 37.098 37.098 36.113 0.985 RESID 342 (K): H 8.764 8.764 9.125 -0.361 RESID 343 (E): N 118.450 118.450 118.890 -0.440 RESID 343 (E): HA 4.626 4.626 4.826 -0.200 RESID 343 (E): CA 54.605 54.605 54.997 -0.392 RESID 343 (E): CB 32.034 32.034 31.437 0.597 RESID 343 (E): H 7.840 7.840 8.402 -0.562 RESID 344 (C): N 124.814 124.814 122.750 2.064 RESID 344 (C): HA 3.861 3.861 4.147 -0.286 RESID 344 (C): CA 56.215 56.215 56.524 -0.309 RESID 344 (C): CB 31.072 31.072 28.089 2.983 RESID 344 (C): H 8.442 8.442 8.458 -0.016 RESID 345 (P): HA 4.133 4.133 4.279 -0.146 RESID 345 (P): CA 63.482 63.482 63.443 0.039 RESID 345 (P): CB 32.365 32.365 31.243 1.122 RESID 346 (K): N 121.802 121.802 116.309 5.493 RESID 346 (K): HA 4.339 4.339 4.303 0.036 RESID 346 (K): CA 56.990 56.990 56.718 0.272 RESID 346 (K): CB 33.247 33.247 33.091 0.156 RESID 346 (K): H 9.097 9.097 7.399 1.698 RESID 347 (C): N 119.802 119.802 113.165 6.637 RESID 347 (C): HA 4.843 4.843 4.648 0.195 RESID 347 (C): CA 59.186 59.186 57.823 1.363 RESID 347 (C): CB 31.533 31.533 28.633 2.900 RESID 347 (C): H 8.579 8.579 7.494 1.085 RESID 348 (H): N 116.272 116.272 116.651 -0.379 RESID 348 (H): HA 4.455 4.455 4.241 0.214 RESID 348 (H): CA 57.580 57.580 56.625 0.955 RESID 348 (H): CB 25.861 25.861 26.477 -0.616 RESID 348 (H): H 7.677 7.677 7.858 -0.181 RESID 349 (V): N 121.807 121.807 120.969 0.838 RESID 349 (V): HA 4.262 4.262 4.160 0.102 RESID 349 (V): CA 63.720 63.720 62.246 1.474 RESID 349 (V): CB 32.061 32.061 32.708 -0.647 RESID 349 (V): H 8.419 8.419 7.428 0.991 RESID 350 (T): N 121.010 121.010 121.433 -0.423 RESID 350 (T): HA 4.498 4.498 4.516 -0.018 RESID 350 (T): CA 64.184 64.184 63.138 1.046 RESID 350 (T): CB 69.914 69.914 68.311 1.603 RESID 350 (T): H 8.351 8.351 8.609 -0.258 RESID 351 (I): N 125.134 125.134 126.443 -1.309 RESID 351 (I): HA 4.640 4.640 4.636 0.004 RESID 351 (I): CA 59.764 59.764 59.314 0.450 RESID 351 (I): CB 41.528 41.528 41.782 -0.254 RESID 351 (I): H 9.122 9.122 9.174 -0.052 RESID 352 (E): N 124.856 124.856 126.411 -1.555 RESID 352 (E): HA 5.018 5.018 4.658 0.360 RESID 352 (E): CA 54.444 54.444 55.521 -1.077 RESID 352 (E): CB 32.040 32.040 31.332 0.708 RESID 352 (E): H 8.182 8.182 8.629 -0.447 RESID 353 (K): N 125.146 125.146 123.188 1.958 RESID 353 (K): HA 3.603 3.603 3.182 0.421 RESID 353 (K): CA 56.558 56.558 55.653 0.905 RESID 353 (K): CB 32.862 32.862 32.328 0.534 RESID 353 (K): H 7.979 7.979 7.970 0.009 RESID 354 (D): N 126.881 126.881 125.120 1.761 RESID 354 (D): HA 4.657 4.657 4.416 0.241 RESID 354 (D): CA 53.240 53.240 55.245 -2.005 RESID 354 (D): CB 41.439 41.439 41.318 0.121 RESID 354 (D): H 8.278 8.278 8.539 -0.261 RESID 355 (G): N 109.705 109.705 107.317 2.388 RESID 355 (G): CA 45.211 45.211 44.808 0.403 RESID 355 (G): H 8.047 8.047 7.986 0.061 RESID 356 (G): N 107.360 107.360 109.876 -2.516 RESID 356 (G): CA 45.561 45.561 44.912 0.649 RESID 356 (G): H 8.382 8.382 8.080 0.302 RESID 357 (S): N 114.405 114.405 118.255 -3.850 RESID 357 (S): HA 4.420 4.420 4.378 0.042 RESID 357 (S): CA 57.440 57.440 59.198 -1.758 RESID 357 (S): CB 64.250 64.250 63.227 1.023 RESID 357 (S): H 7.848 7.848 8.435 -0.587 RESID 358 (N): N 119.779 119.779 124.130 -4.351 RESID 358 (N): HA 4.791 4.791 4.732 0.059 RESID 358 (N): CA 54.270 54.270 55.705 -1.435 RESID 358 (N): CB 39.487 39.487 39.314 0.173 RESID 358 (N): H 8.876 8.876 8.567 0.309 RESID 359 (H): N 120.336 120.336 118.764 1.572 RESID 359 (H): HA 3.345 3.345 4.802 -1.457 RESID 359 (H): CA 53.946 53.946 55.481 -1.535 RESID 359 (H): CB 26.960 26.960 29.166 -2.206 RESID 359 (H): H 7.985 7.985 8.419 -0.434 RESID 360 (M): N 129.038 129.038 124.374 4.664 RESID 360 (M): HA 4.486 4.486 4.840 -0.354 RESID 360 (M): CA 52.448 52.448 54.170 -1.722 RESID 360 (M): CB 30.449 30.449 36.106 -5.657 RESID 360 (M): H 8.736 8.736 8.662 0.073 RESID 361 (V): N 120.803 120.803 118.385 2.418 RESID 361 (V): HA 4.406 4.406 4.549 -0.143 RESID 361 (V): CA 60.918 60.918 61.069 -0.151 RESID 361 (V): CB 33.523 33.523 33.227 0.296 RESID 361 (V): H 7.724 7.724 8.370 -0.646 RESID 362 (C): N 130.486 130.486 127.312 3.174 RESID 362 (C): HA 4.061 4.061 4.513 -0.452 RESID 362 (C): CA 61.870 61.870 60.485 1.385 RESID 362 (C): CB 31.457 31.457 28.405 3.052 RESID 362 (C): H 9.336 9.336 8.784 0.552 RESID 363 (R): N 125.072 125.072 126.364 -1.292 RESID 363 (R): HA 4.233 4.233 4.302 -0.069 RESID 363 (R): CA 56.645 56.645 55.701 0.944 RESID 363 (R): CB 30.264 30.264 29.758 0.506 RESID 363 (R): H 7.912 7.912 8.765 -0.853 RESID 364 (N): N 124.371 124.371 120.458 3.913 RESID 364 (N): HA 4.760 4.760 4.680 0.080 RESID 364 (N): CA 53.160 53.160 53.092 0.068 RESID 364 (N): CB 38.128 38.128 39.159 -1.031 RESID 364 (N): H 9.468 9.468 7.656 1.812 RESID 365 (Q): N 129.368 129.368 126.968 2.400 RESID 365 (Q): HA 3.982 3.982 4.201 -0.219 RESID 365 (Q): CA 58.109 58.109 57.795 0.314 RESID 365 (Q): CB 28.170 28.170 28.156 0.014 RESID 365 (Q): H 9.428 9.428 8.881 0.547 RESID 366 (N): N 115.099 115.099 116.506 -1.407 RESID 366 (N): HA 4.766 4.766 4.696 0.070 RESID 366 (N): CA 53.479 53.479 53.645 -0.166 RESID 366 (N): CB 38.813 38.813 40.504 -1.690 RESID 366 (N): H 7.977 7.977 8.455 -0.478 RESID 367 (C): N 124.097 124.097 118.093 6.004 RESID 367 (C): HA 4.363 4.363 4.698 -0.335 RESID 367 (C): CA 60.880 60.880 59.362 1.518 RESID 367 (C): CB 32.564 32.564 30.107 2.457 RESID 367 (C): H 8.134 8.134 7.945 0.189 RESID 368 (K): N 109.366 109.366 118.596 -9.230 RESID 368 (K): HA 4.175 4.175 4.109 0.066 RESID 368 (K): CA 57.874 57.874 57.148 0.726 RESID 368 (K): CB 29.631 29.631 29.333 0.298 RESID 368 (K): H 7.838 7.838 8.187 -0.349 RESID 369 (A): N 125.636 125.636 121.643 3.993 RESID 369 (A): HA 4.213 4.213 4.306 -0.093 RESID 369 (A): CA 54.250 54.250 51.892 2.358 RESID 369 (A): CB 20.047 20.047 20.551 -0.504 RESID 369 (A): H 8.957 8.957 7.423 1.534 RESID 370 (E): N 117.214 117.214 121.326 -4.112 RESID 370 (E): HA 5.713 5.713 5.310 0.403 RESID 370 (E): CA 54.654 54.654 56.021 -1.367 RESID 370 (E): CB 31.640 31.640 31.471 0.169 RESID 370 (E): H 8.437 8.437 8.256 0.181 RESID 371 (F): N 122.060 122.060 116.015 6.045 RESID 371 (F): HA 5.586 5.586 5.028 0.558 RESID 371 (F): CA 55.373 55.373 56.293 -0.920 RESID 371 (F): CB 41.679 41.679 40.426 1.253 RESID 371 (F): H 8.689 8.689 8.484 0.205 RESID 372 (C): N 122.420 122.420 118.641 3.779 RESID 372 (C): HA 5.232 5.232 5.024 0.208 RESID 372 (C): CA 56.771 56.771 57.605 -0.834 RESID 372 (C): CB 33.620 33.620 29.934 3.686 RESID 372 (C): H 8.686 8.686 8.496 0.190 RESID 373 (W): N 130.488 130.488 127.973 2.515 RESID 373 (W): HA 4.246 4.246 4.756 -0.510 RESID 373 (W): CA 60.476 60.476 59.759 0.717 RESID 373 (W): CB 31.934 31.934 30.944 0.990 RESID 373 (W): H 9.841 9.841 9.018 0.823 RESID 374 (V): N 117.253 117.253 112.566 4.687 RESID 374 (V): HA 3.480 3.480 4.139 -0.659 RESID 374 (V): CA 66.315 66.315 63.999 2.316 RESID 374 (V): CB 32.890 32.890 31.546 1.344 RESID 374 (V): H 8.979 8.979 7.668 1.311 RESID 375 (C): N 116.139 116.139 113.918 2.221 RESID 375 (C): HA 4.873 4.873 4.684 0.189 RESID 375 (C): CA 58.459 58.459 58.159 0.300 RESID 375 (C): CB 32.060 32.060 28.414 3.646 RESID 375 (C): H 8.136 8.136 7.459 0.677 RESID 376 (L): N 120.432 120.432 120.914 -0.482 RESID 376 (L): HA 4.467 4.467 4.431 0.036 RESID 376 (L): CA 57.196 57.196 55.289 1.907 RESID 376 (L): CB 39.038 39.038 40.252 -1.214 RESID 376 (L): H 8.424 8.424 7.837 0.587 RESID 377 (G): N 111.781 111.781 106.024 5.757 RESID 377 (G): CA 43.562 43.562 43.977 -0.415 RESID 377 (G): H 9.332 9.332 7.638 1.694 RESID 378 (P): HA 4.720 4.720 4.401 0.319 RESID 378 (P): CA 62.727 62.727 62.472 0.255 RESID 378 (P): CB 31.920 31.920 32.862 -0.942 RESID 379 (W): N 122.708 122.708 119.654 3.054 RESID 379 (W): HA 4.157 4.157 4.529 -0.372 RESID 379 (W): CA 59.752 59.752 58.778 0.974 RESID 379 (W): CB 30.060 30.060 28.869 1.192 RESID 379 (W): H 8.143 8.143 8.195 -0.052 RESID 380 (E): N 118.643 118.643 122.676 -4.033 RESID 380 (E): HA 3.880 3.880 4.141 -0.261 RESID 380 (E): CA 62.360 62.360 60.017 2.344 RESID 380 (E): CB 27.640 27.640 27.326 0.314 RESID 380 (E): H 9.078 9.078 8.250 0.828 RESID 381 (P): HA 4.181 4.181 4.191 -0.010 RESID 381 (P): CA 65.126 65.126 65.748 -0.622 RESID 381 (P): CB 30.998 30.998 31.082 -0.085 RESID 382 (H): N 114.442 114.442 116.789 -2.347 RESID 382 (H): HA 3.630 3.630 4.707 -1.077 RESID 382 (H): CA 58.814 58.814 58.974 -0.160 RESID 382 (H): CB 26.032 26.032 29.035 -3.003 RESID 382 (H): H 7.991 7.991 8.076 -0.085 RESID 383 (G): N 107.158 107.158 106.320 0.838 RESID 383 (G): CA 45.699 45.699 45.691 0.007 RESID 383 (G): H 7.870 7.870 8.156 -0.286 RESID 384 (S): N 116.650 116.650 117.606 -0.956 RESID 384 (S): HA 4.286 4.286 4.260 0.026 RESID 384 (S): CA 57.759 57.759 60.376 -2.617 RESID 384 (S): CB 63.780 63.780 63.779 0.000 RESID 384 (S): H 7.594 7.594 7.900 -0.306 RESID 385 (A): N 125.612 125.612 120.556 5.056 RESID 385 (A): HA 4.234 4.234 4.429 -0.195 RESID 385 (A): CA 53.282 53.282 51.751 1.531 RESID 385 (A): CB 18.298 18.298 20.461 -2.163 RESID 385 (A): H 8.366 8.366 7.604 0.762 RESID 386 (W): N 114.748 114.748 121.753 -7.005 RESID 386 (W): HA 4.604 4.604 4.751 -0.147 RESID 386 (W): CA 56.654 56.654 56.939 -0.285 RESID 386 (W): CB 29.116 29.116 28.441 0.675 RESID 386 (W): H 7.365 7.365 8.625 -1.260 RESID 387 (Y): N 120.590 120.590 122.668 -2.078 RESID 387 (Y): HA 4.255 4.255 4.584 -0.329 RESID 387 (Y): CA 58.600 58.600 56.429 2.171 RESID 387 (Y): CB 39.340 39.340 38.893 0.447 RESID 387 (Y): H 7.320 7.320 7.978 -0.658 RESID 388 (N): N 123.078 123.078 121.482 1.596 RESID 388 (N): HA 4.694 4.694 4.545 0.149 RESID 388 (N): CA 52.800 52.800 53.733 -0.933 RESID 388 (N): CB 39.700 39.700 37.867 1.833 RESID 388 (N): H 7.625 7.625 8.840 -1.215 RESID 389 (C): N 124.806 124.806 122.927 1.879 RESID 389 (C): HA 4.293 4.293 4.441 -0.148 RESID 389 (C): CA 60.400 60.400 59.615 0.785 RESID 389 (C): CB 29.700 29.700 28.503 1.197 RESID 389 (C): H 8.054 8.054 8.504 -0.450 RESID 390 (N): N 123.811 123.811 118.192 5.619 RESID 390 (N): HA 4.793 4.793 4.793 0.000 RESID 390 (N): CA 53.100 53.100 53.636 -0.536 RESID 390 (N): CB 39.300 39.300 39.579 -0.279 RESID 390 (N): H 8.352 8.352 8.434 -0.082 RESID 391 (R): N 121.091 121.091 123.058 -1.967 RESID 391 (R): HA 4.248 4.248 4.672 -0.424 RESID 391 (R): CA 56.440 56.440 53.891 2.549 RESID 391 (R): CB 30.650 30.650 32.883 -2.233 RESID 391 (R): H 8.271 8.271 8.602 -0.331 RESID 392 (Y): N 120.924 120.924 115.541 5.383 RESID 392 (Y): HA 4.552 4.552 4.926 -0.374 RESID 392 (Y): CA 58.200 58.200 57.237 0.963 RESID 392 (Y): CB 38.700 38.700 38.627 0.073 RESID 392 (Y): H 8.044 8.044 8.033 0.011 RESID 393 (N): N 120.939 120.939 119.362 1.577 RESID 393 (N): HA 4.687 4.687 4.668 0.019 RESID 393 (N): CA 53.200 53.200 54.098 -0.898 RESID 393 (N): CB 39.200 39.200 38.612 0.588 RESID 393 (N): H 8.193 8.193 8.004 0.189 RESID 394 (E): N 121.261 121.261 119.078 2.183 RESID 394 (E): CA 56.700 56.700 55.515 1.185 RESID 394 (E): CB 30.300 30.300 31.593 -1.293 RESID 394 (E): H 8.250 8.250 7.997 0.253 RESID 395 (D): N 121.056 121.056 118.851 2.205 RESID 395 (D): HA 4.262 4.262 4.537 -0.275 RESID 395 (D): CA 54.400 54.400 55.272 -0.872 RESID 395 (D): CB 41.200 41.200 41.306 -0.106 RESID 395 (D): H 8.316 8.316 8.567 -0.251 N HA C CA CB H RESID 325 (K): 2.029 0.072 ----- 0.615 -0.218 0.010 RESID 326 (K): 0.520 0.079 ----- 0.798 0.945 0.623 RESID 327 (C): -5.538 0.031 ----- -0.433 -1.030 -0.188 RESID 328 (D): -3.093 0.047 ----- 0.174 -0.047 -0.034 RESID 329 (D): -0.725 -0.126 ----- 0.765 -1.695 0.566 RESID 330 (D): ----- ----- ----- -0.340 -0.994 ----- RESID 331 (S): -6.511 -0.235 ----- 1.928 1.733 -0.181 RESID 332 (E): 2.315 0.298 ----- -1.160 1.283 -0.308 RESID 333 (T): 2.711 -0.191 ----- 0.573 2.080 -0.089 RESID 334 (S): -2.333 -0.382 ----- 1.250 2.071 0.276 RESID 335 (N): -1.669 0.127 ----- -2.935 0.131 0.063 RESID 336 (W): 2.243 0.012 ----- -0.858 0.022 -0.159 RESID 337 (I): 1.275 1.064 ----- -1.675 2.601 1.114 RESID 338 (A): 5.097 0.069 ----- -1.663 0.657 0.465 RESID 339 (A): 3.419 0.142 ----- -0.714 0.022 0.811 RESID 340 (N): 1.255 -0.283 ----- 0.354 -0.176 0.573 RESID 341 (T): -0.151 -0.085 ----- 0.072 0.726 0.304 RESID 342 (K): 0.005 -0.149 ----- 1.044 0.985 -0.361 RESID 343 (E): -0.440 -0.200 ----- -0.392 0.597 -0.562 RESID 344 (C): 2.064 -0.286 ----- -0.309 2.983 -0.016 RESID 345 (P): ----- -0.146 ----- 0.039 1.122 ----- RESID 346 (K): 5.493 0.036 ----- 0.272 0.156 1.698 RESID 347 (C): 6.637 0.195 ----- 1.363 2.900 1.085 RESID 348 (H): -0.379 0.214 ----- 0.955 -0.616 -0.181 RESID 349 (V): 0.838 0.102 ----- 1.474 -0.647 0.991 RESID 350 (T): -0.423 -0.018 ----- 1.046 1.603 -0.258 RESID 351 (I): -1.309 0.004 ----- 0.450 -0.254 -0.052 RESID 352 (E): -1.555 0.360 ----- -1.077 0.708 -0.447 RESID 353 (K): 1.958 0.421 ----- 0.905 0.534 0.009 RESID 354 (D): 1.761 0.241 ----- -2.005 0.121 -0.261 RESID 355 (G): 2.388 ----- ----- 0.403 ----- 0.061 RESID 356 (G): -2.516 ----- ----- 0.649 ----- 0.302 RESID 357 (S): -3.850 0.042 ----- -1.758 1.023 -0.587 RESID 358 (N): -4.351 0.059 ----- -1.435 0.173 0.309 RESID 359 (H): 1.572 -1.457 ----- -1.535 -2.206 -0.434 RESID 360 (M): 4.664 -0.354 ----- -1.722 -5.657 0.073 RESID 361 (V): 2.418 -0.143 ----- -0.151 0.296 -0.646 RESID 362 (C): 3.174 -0.452 ----- 1.385 3.052 0.552 RESID 363 (R): -1.292 -0.069 ----- 0.944 0.506 -0.853 RESID 364 (N): 3.913 0.080 ----- 0.068 -1.031 1.812 RESID 365 (Q): 2.400 -0.219 ----- 0.314 0.014 0.547 RESID 366 (N): -1.407 0.070 ----- -0.166 -1.690 -0.478 RESID 367 (C): 6.004 -0.335 ----- 1.518 2.457 0.189 RESID 368 (K): -9.230 0.066 ----- 0.726 0.298 -0.349 RESID 369 (A): 3.993 -0.093 ----- 2.358 -0.504 1.534 RESID 370 (E): -4.112 0.403 ----- -1.367 0.169 0.181 RESID 371 (F): 6.045 0.558 ----- -0.920 1.253 0.205 RESID 372 (C): 3.779 0.208 ----- -0.834 3.686 0.190 RESID 373 (W): 2.515 -0.510 ----- 0.717 0.990 0.823 RESID 374 (V): 4.687 -0.659 ----- 2.316 1.344 1.311 RESID 375 (C): 2.221 0.189 ----- 0.300 3.646 0.677 RESID 376 (L): -0.482 0.036 ----- 1.907 -1.214 0.587 RESID 377 (G): 5.757 ----- ----- -0.415 ----- 1.694 RESID 378 (P): ----- 0.319 ----- 0.255 -0.942 ----- RESID 379 (W): 3.054 -0.372 ----- 0.974 1.192 -0.052 RESID 380 (E): -4.033 -0.261 ----- 2.344 0.314 0.828 RESID 381 (P): ----- -0.010 ----- -0.622 -0.085 ----- RESID 382 (H): -2.347 -1.077 ----- -0.160 -3.003 -0.085 RESID 383 (G): 0.838 ----- ----- 0.007 ----- -0.286 RESID 384 (S): -0.956 0.026 ----- -2.617 0.000 -0.306 RESID 385 (A): 5.056 -0.195 ----- 1.531 -2.163 0.762 RESID 386 (W): -7.005 -0.147 ----- -0.285 0.675 -1.260 RESID 387 (Y): -2.078 -0.329 ----- 2.171 0.447 -0.658 RESID 388 (N): 1.596 0.149 ----- -0.933 1.833 -1.215 RESID 389 (C): 1.879 -0.148 ----- 0.785 1.197 -0.450 RESID 390 (N): 5.619 0.000 ----- -0.536 -0.279 -0.082 RESID 391 (R): -1.967 -0.424 ----- 2.549 -2.233 -0.331 RESID 392 (Y): 5.383 -0.374 ----- 0.963 0.073 0.011 RESID 393 (N): 1.577 0.019 ----- -0.898 0.588 0.189 RESID 394 (E): 2.183 ----- ----- 1.185 -1.293 0.253 RESID 395 (D): 2.205 -0.275 ----- -0.872 -0.106 -0.251 DATA CS_STAT_INFO N RMS: 3.502 ppm Count: 67 Average Difference: -0.818 +/- 3.431 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 73 Average Difference: 0.072 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 72 Average Difference: -0.143 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.583 ppm Count: 68 Average Difference: -0.307 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 67 Average Difference: -0.153 +/- 0.651 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.211 0.252 RESID 324 (S): CB 64.065 64.065 64.658 -0.593 RESID 325 (K): N 123.560 123.560 120.020 3.540 RESID 325 (K): HA 4.519 4.519 3.951 0.568 RESID 325 (K): CA 56.536 56.536 57.204 -0.668 RESID 325 (K): CB 33.117 33.117 30.433 2.684 RESID 325 (K): H 8.444 8.444 8.382 0.062 RESID 326 (K): N 123.888 123.888 122.041 1.847 RESID 326 (K): HA 4.363 4.363 4.280 0.083 RESID 326 (K): CA 56.617 56.617 56.348 0.269 RESID 326 (K): CB 33.080 33.080 31.500 1.579 RESID 326 (K): H 8.516 8.516 7.857 0.659 RESID 327 (C): N 120.545 120.545 125.428 -4.883 RESID 327 (C): HA 4.505 4.505 4.652 -0.147 RESID 327 (C): CA 58.350 58.350 57.661 0.689 RESID 327 (C): CB 28.230 28.230 29.521 -1.291 RESID 327 (C): H 8.464 8.464 8.442 0.022 RESID 328 (D): N 122.777 122.777 120.797 1.980 RESID 328 (D): HA 4.534 4.534 4.465 0.069 RESID 328 (D): CA 54.556 54.556 54.530 0.026 RESID 328 (D): CB 40.982 40.982 40.098 0.884 RESID 328 (D): H 8.462 8.462 8.369 0.093 RESID 329 (D): N 120.251 120.251 124.703 -4.452 RESID 329 (D): HA 4.627 4.627 4.623 0.004 RESID 329 (D): CA 54.556 54.556 54.343 0.213 RESID 329 (D): CB 41.265 41.265 42.876 -1.611 RESID 329 (D): H 8.175 8.175 7.863 0.312 RESID 330 (D): CA 54.544 54.544 56.079 -1.535 RESID 330 (D): CB 40.862 40.862 41.455 -0.593 RESID 331 (S): N 116.113 116.113 111.338 4.775 RESID 331 (S): HA 4.369 4.369 4.075 0.294 RESID 331 (S): CA 59.415 59.415 59.653 -0.238 RESID 331 (S): CB 63.815 63.815 61.461 2.354 RESID 331 (S): H 8.306 8.306 8.128 0.178 RESID 332 (E): N 122.479 122.479 113.212 9.267 RESID 332 (E): HA 4.348 4.348 4.036 0.312 RESID 332 (E): CA 57.103 57.103 57.787 -0.684 RESID 332 (E): CB 30.020 30.020 27.128 2.892 RESID 332 (E): H 8.452 8.452 8.318 0.134 RESID 333 (T): N 114.075 114.075 107.609 6.466 RESID 333 (T): HA 4.280 4.280 4.326 -0.046 RESID 333 (T): CA 62.585 62.585 63.025 -0.440 RESID 333 (T): CB 69.714 69.714 69.414 0.300 RESID 333 (T): H 8.107 8.107 7.649 0.458 RESID 334 (S): N 117.720 117.720 119.419 -1.699 RESID 334 (S): HA 4.391 4.391 4.944 -0.553 RESID 334 (S): CA 59.127 59.127 58.104 1.023 RESID 334 (S): CB 63.502 63.502 63.184 0.318 RESID 334 (S): H 8.281 8.281 8.036 0.245 RESID 335 (N): N 120.849 120.849 124.786 -3.937 RESID 335 (N): HA 4.685 4.685 4.633 0.052 RESID 335 (N): CA 53.725 53.725 55.607 -1.882 RESID 335 (N): CB 38.865 38.865 39.161 -0.296 RESID 335 (N): H 8.364 8.364 8.564 -0.200 RESID 336 (W): N 121.716 121.716 119.026 2.690 RESID 336 (W): HA 4.600 4.600 4.562 0.038 RESID 336 (W): CA 58.250 58.250 58.368 -0.118 RESID 336 (W): CB 29.442 29.442 29.269 0.173 RESID 336 (W): H 8.071 8.071 8.404 -0.333 RESID 337 (I): N 122.887 122.887 121.067 1.820 RESID 337 (I): HA 3.966 3.966 3.013 0.953 RESID 337 (I): CA 61.674 61.674 63.067 -1.393 RESID 337 (I): CB 38.805 38.805 36.434 2.371 RESID 337 (I): H 7.920 7.920 7.433 0.487 RESID 338 (A): N 126.913 126.913 119.581 7.332 RESID 338 (A): HA 4.184 4.184 4.165 0.019 RESID 338 (A): CA 53.057 53.057 53.811 -0.754 RESID 338 (A): CB 19.087 19.087 18.579 0.508 RESID 338 (A): H 8.099 8.099 7.512 0.587 RESID 339 (A): N 122.081 122.081 118.044 4.037 RESID 339 (A): HA 4.364 4.364 4.327 0.037 RESID 339 (A): CA 52.892 52.892 52.798 0.094 RESID 339 (A): CB 19.423 19.423 20.646 -1.223 RESID 339 (A): H 8.119 8.119 7.410 0.709 RESID 340 (N): N 117.397 117.397 114.508 2.889 RESID 340 (N): HA 5.008 5.008 5.301 -0.293 RESID 340 (N): CA 53.423 53.423 53.871 -0.448 RESID 340 (N): CB 39.299 39.299 40.865 -1.566 RESID 340 (N): H 8.425 8.425 8.086 0.339 RESID 341 (T): N 111.761 111.761 112.202 -0.441 RESID 341 (T): HA 5.387 5.387 5.654 -0.267 RESID 341 (T): CA 61.310 61.310 61.268 0.042 RESID 341 (T): CB 71.825 71.825 71.071 0.754 RESID 341 (T): H 7.800 7.800 8.061 -0.261 RESID 342 (K): N 122.431 122.431 122.748 -0.317 RESID 342 (K): HA 4.542 4.542 4.736 -0.194 RESID 342 (K): CA 55.551 55.551 54.434 1.117 RESID 342 (K): CB 37.098 37.098 36.287 0.811 RESID 342 (K): H 8.764 8.764 9.405 -0.641 RESID 343 (E): N 118.450 118.450 119.188 -0.738 RESID 343 (E): HA 4.626 4.626 5.161 -0.535 RESID 343 (E): CA 54.605 54.605 54.805 -0.200 RESID 343 (E): CB 32.034 32.034 32.330 -0.296 RESID 343 (E): H 7.840 7.840 8.477 -0.637 RESID 344 (C): N 124.814 124.814 122.489 2.325 RESID 344 (C): HA 3.861 3.861 4.278 -0.417 RESID 344 (C): CA 56.215 56.215 56.652 -0.437 RESID 344 (C): CB 31.072 31.072 27.700 3.372 RESID 344 (C): H 8.442 8.442 8.440 0.002 RESID 345 (P): HA 4.133 4.133 4.218 -0.085 RESID 345 (P): CA 63.482 63.482 64.047 -0.565 RESID 345 (P): CB 32.365 32.365 31.418 0.948 RESID 346 (K): N 121.802 121.802 116.707 5.095 RESID 346 (K): HA 4.339 4.339 4.330 0.009 RESID 346 (K): CA 56.990 56.990 57.109 -0.119 RESID 346 (K): CB 33.247 33.247 32.998 0.249 RESID 346 (K): H 9.097 9.097 7.421 1.676 RESID 347 (C): N 119.802 119.802 113.192 6.610 RESID 347 (C): HA 4.843 4.843 4.663 0.180 RESID 347 (C): CA 59.186 59.186 57.933 1.253 RESID 347 (C): CB 31.533 31.533 27.986 3.547 RESID 347 (C): H 8.579 8.579 7.528 1.051 RESID 348 (H): N 116.272 116.272 117.061 -0.789 RESID 348 (H): HA 4.455 4.455 4.265 0.190 RESID 348 (H): CA 57.580 57.580 56.903 0.677 RESID 348 (H): CB 25.861 25.861 26.409 -0.548 RESID 348 (H): H 7.677 7.677 7.710 -0.033 RESID 349 (V): N 121.807 121.807 120.188 1.619 RESID 349 (V): HA 4.262 4.262 4.299 -0.037 RESID 349 (V): CA 63.720 63.720 61.226 2.494 RESID 349 (V): CB 32.061 32.061 33.318 -1.257 RESID 349 (V): H 8.419 8.419 7.397 1.022 RESID 350 (T): N 121.010 121.010 121.372 -0.362 RESID 350 (T): HA 4.498 4.498 4.723 -0.225 RESID 350 (T): CA 64.184 64.184 62.774 1.410 RESID 350 (T): CB 69.914 69.914 68.137 1.777 RESID 350 (T): H 8.351 8.351 8.387 -0.036 RESID 351 (I): N 125.134 125.134 126.942 -1.808 RESID 351 (I): HA 4.640 4.640 4.618 0.022 RESID 351 (I): CA 59.764 59.764 59.475 0.289 RESID 351 (I): CB 41.528 41.528 41.900 -0.372 RESID 351 (I): H 9.122 9.122 9.216 -0.094 RESID 352 (E): N 124.856 124.856 126.941 -2.085 RESID 352 (E): HA 5.018 5.018 4.810 0.208 RESID 352 (E): CA 54.444 54.444 55.161 -0.717 RESID 352 (E): CB 32.040 32.040 31.119 0.921 RESID 352 (E): H 8.182 8.182 8.777 -0.595 RESID 353 (K): N 125.146 125.146 122.720 2.426 RESID 353 (K): HA 3.603 3.603 3.020 0.583 RESID 353 (K): CA 56.558 56.558 56.075 0.483 RESID 353 (K): CB 32.862 32.862 32.185 0.677 RESID 353 (K): H 7.979 7.979 8.117 -0.138 RESID 354 (D): N 126.881 126.881 123.351 3.530 RESID 354 (D): HA 4.657 4.657 4.350 0.307 RESID 354 (D): CA 53.240 53.240 55.914 -2.674 RESID 354 (D): CB 41.439 41.439 41.312 0.127 RESID 354 (D): H 8.278 8.278 8.589 -0.311 RESID 355 (G): N 109.705 109.705 106.608 3.097 RESID 355 (G): CA 45.211 45.211 44.884 0.327 RESID 355 (G): H 8.047 8.047 7.784 0.263 RESID 356 (G): N 107.360 107.360 109.746 -2.386 RESID 356 (G): CA 45.561 45.561 44.707 0.854 RESID 356 (G): H 8.382 8.382 8.497 -0.115 RESID 357 (S): N 114.405 114.405 117.203 -2.798 RESID 357 (S): HA 4.420 4.420 4.175 0.245 RESID 357 (S): CA 57.440 57.440 58.214 -0.774 RESID 357 (S): CB 64.250 64.250 64.386 -0.136 RESID 357 (S): H 7.848 7.848 8.096 -0.248 RESID 358 (N): N 119.779 119.779 122.203 -2.424 RESID 358 (N): HA 4.791 4.791 4.707 0.084 RESID 358 (N): CA 54.270 54.270 54.365 -0.095 RESID 358 (N): CB 39.487 39.487 38.861 0.626 RESID 358 (N): H 8.876 8.876 8.491 0.385 RESID 359 (H): N 120.336 120.336 120.498 -0.162 RESID 359 (H): HA 3.345 3.345 4.501 -1.156 RESID 359 (H): CA 53.946 53.946 56.595 -2.649 RESID 359 (H): CB 26.960 26.960 29.131 -2.171 RESID 359 (H): H 7.985 7.985 8.399 -0.414 RESID 360 (M): N 129.038 129.038 121.967 7.071 RESID 360 (M): HA 4.486 4.486 4.929 -0.443 RESID 360 (M): CA 52.448 52.448 53.399 -0.951 RESID 360 (M): CB 30.449 30.449 36.439 -5.990 RESID 360 (M): H 8.736 8.736 8.319 0.417 RESID 361 (V): N 120.803 120.803 118.625 2.178 RESID 361 (V): HA 4.406 4.406 4.537 -0.131 RESID 361 (V): CA 60.918 60.918 59.955 0.963 RESID 361 (V): CB 33.523 33.523 33.872 -0.349 RESID 361 (V): H 7.724 7.724 7.927 -0.203 RESID 362 (C): N 130.486 130.486 125.788 4.698 RESID 362 (C): HA 4.061 4.061 4.600 -0.539 RESID 362 (C): CA 61.870 61.870 60.062 1.808 RESID 362 (C): CB 31.457 31.457 28.238 3.219 RESID 362 (C): H 9.336 9.336 8.722 0.614 RESID 363 (R): N 125.072 125.072 126.854 -1.782 RESID 363 (R): HA 4.233 4.233 4.072 0.161 RESID 363 (R): CA 56.645 56.645 57.739 -1.094 RESID 363 (R): CB 30.264 30.264 30.498 -0.234 RESID 363 (R): H 7.912 7.912 8.701 -0.789 RESID 364 (N): N 124.371 124.371 119.087 5.284 RESID 364 (N): HA 4.760 4.760 4.663 0.097 RESID 364 (N): CA 53.160 53.160 52.890 0.270 RESID 364 (N): CB 38.128 38.128 38.872 -0.744 RESID 364 (N): H 9.468 9.468 7.659 1.809 RESID 365 (Q): N 129.368 129.368 126.024 3.344 RESID 365 (Q): HA 3.982 3.982 4.218 -0.236 RESID 365 (Q): CA 58.109 58.109 57.862 0.247 RESID 365 (Q): CB 28.170 28.170 27.853 0.317 RESID 365 (Q): H 9.428 9.428 8.836 0.592 RESID 366 (N): N 115.099 115.099 116.837 -1.738 RESID 366 (N): HA 4.766 4.766 4.694 0.072 RESID 366 (N): CA 53.479 53.479 54.002 -0.523 RESID 366 (N): CB 38.813 38.813 40.178 -1.365 RESID 366 (N): H 7.977 7.977 8.247 -0.270 RESID 367 (C): N 124.097 124.097 117.949 6.148 RESID 367 (C): HA 4.363 4.363 4.686 -0.323 RESID 367 (C): CA 60.880 60.880 59.346 1.534 RESID 367 (C): CB 32.564 32.564 30.042 2.522 RESID 367 (C): H 8.134 8.134 7.886 0.248 RESID 368 (K): N 109.366 109.366 118.918 -9.552 RESID 368 (K): HA 4.175 4.175 4.147 0.028 RESID 368 (K): CA 57.874 57.874 57.141 0.733 RESID 368 (K): CB 29.631 29.631 29.590 0.041 RESID 368 (K): H 7.838 7.838 8.226 -0.388 RESID 369 (A): N 125.636 125.636 121.285 4.351 RESID 369 (A): HA 4.213 4.213 4.489 -0.276 RESID 369 (A): CA 54.250 54.250 51.717 2.533 RESID 369 (A): CB 20.047 20.047 20.730 -0.683 RESID 369 (A): H 8.957 8.957 7.482 1.475 RESID 370 (E): N 117.214 117.214 122.639 -5.425 RESID 370 (E): HA 5.713 5.713 5.280 0.433 RESID 370 (E): CA 54.654 54.654 55.882 -1.228 RESID 370 (E): CB 31.640 31.640 30.798 0.842 RESID 370 (E): H 8.437 8.437 8.657 -0.220 RESID 371 (F): N 122.060 122.060 119.380 2.680 RESID 371 (F): HA 5.586 5.586 5.523 0.063 RESID 371 (F): CA 55.373 55.373 55.518 -0.145 RESID 371 (F): CB 41.679 41.679 41.373 0.306 RESID 371 (F): H 8.689 8.689 8.617 0.072 RESID 372 (C): N 122.420 122.420 118.887 3.533 RESID 372 (C): HA 5.232 5.232 4.912 0.320 RESID 372 (C): CA 56.771 56.771 57.955 -1.184 RESID 372 (C): CB 33.620 33.620 29.760 3.860 RESID 372 (C): H 8.686 8.686 8.663 0.023 RESID 373 (W): N 130.488 130.488 127.799 2.689 RESID 373 (W): HA 4.246 4.246 4.611 -0.365 RESID 373 (W): CA 60.476 60.476 60.250 0.226 RESID 373 (W): CB 31.934 31.934 30.240 1.694 RESID 373 (W): H 9.841 9.841 8.882 0.959 RESID 374 (V): N 117.253 117.253 116.920 0.333 RESID 374 (V): HA 3.480 3.480 3.653 -0.173 RESID 374 (V): CA 66.315 66.315 65.960 0.355 RESID 374 (V): CB 32.890 32.890 32.669 0.221 RESID 374 (V): H 8.979 8.979 7.680 1.299 RESID 375 (C): N 116.139 116.139 115.114 1.025 RESID 375 (C): HA 4.873 4.873 4.646 0.227 RESID 375 (C): CA 58.459 58.459 58.221 0.238 RESID 375 (C): CB 32.060 32.060 27.669 4.391 RESID 375 (C): H 8.136 8.136 7.674 0.462 RESID 376 (L): N 120.432 120.432 119.351 1.081 RESID 376 (L): HA 4.467 4.467 4.596 -0.129 RESID 376 (L): CA 57.196 57.196 55.540 1.656 RESID 376 (L): CB 39.038 39.038 40.071 -1.033 RESID 376 (L): H 8.424 8.424 7.988 0.436 RESID 377 (G): N 111.781 111.781 106.859 4.922 RESID 377 (G): CA 43.562 43.562 43.660 -0.098 RESID 377 (G): H 9.332 9.332 7.687 1.645 RESID 378 (P): HA 4.720 4.720 4.501 0.219 RESID 378 (P): CA 62.727 62.727 62.581 0.146 RESID 378 (P): CB 31.920 31.920 32.671 -0.751 RESID 379 (W): N 122.708 122.708 119.213 3.495 RESID 379 (W): HA 4.157 4.157 4.494 -0.337 RESID 379 (W): CA 59.752 59.752 59.329 0.423 RESID 379 (W): CB 30.060 30.060 28.805 1.255 RESID 379 (W): H 8.143 8.143 8.526 -0.383 RESID 380 (E): N 118.643 118.643 122.494 -3.851 RESID 380 (E): HA 3.880 3.880 3.945 -0.065 RESID 380 (E): CA 62.360 62.360 59.508 2.853 RESID 380 (E): CB 27.640 27.640 27.124 0.516 RESID 380 (E): H 9.078 9.078 8.007 1.071 RESID 381 (P): HA 4.181 4.181 4.019 0.162 RESID 381 (P): CA 65.126 65.126 64.549 0.577 RESID 381 (P): CB 30.998 30.998 31.246 -0.248 RESID 382 (H): N 114.442 114.442 115.297 -0.855 RESID 382 (H): HA 3.630 3.630 4.760 -1.130 RESID 382 (H): CA 58.814 58.814 59.007 -0.193 RESID 382 (H): CB 26.032 26.032 31.077 -5.045 RESID 382 (H): H 7.991 7.991 7.899 0.092 RESID 383 (G): N 107.158 107.158 108.241 -1.083 RESID 383 (G): CA 45.699 45.699 47.050 -1.351 RESID 383 (G): H 7.870 7.870 8.826 -0.956 RESID 384 (S): N 116.650 116.650 116.520 0.130 RESID 384 (S): HA 4.286 4.286 4.436 -0.150 RESID 384 (S): CA 57.759 57.759 57.759 0.000 RESID 384 (S): CB 63.780 63.780 65.590 -1.810 RESID 384 (S): H 7.594 7.594 8.284 -0.690 RESID 385 (A): N 125.612 125.612 124.312 1.300 RESID 385 (A): HA 4.234 4.234 4.279 -0.045 RESID 385 (A): CA 53.282 53.282 51.031 2.251 RESID 385 (A): CB 18.298 18.298 20.853 -2.555 RESID 385 (A): H 8.366 8.366 7.575 0.791 RESID 386 (W): N 114.748 114.748 119.680 -4.932 RESID 386 (W): HA 4.604 4.604 5.045 -0.441 RESID 386 (W): CA 56.654 56.654 55.942 0.712 RESID 386 (W): CB 29.116 29.116 29.457 -0.341 RESID 386 (W): H 7.365 7.365 8.304 -0.939 RESID 387 (Y): N 120.590 120.590 122.892 -2.302 RESID 387 (Y): HA 4.255 4.255 4.569 -0.314 RESID 387 (Y): CA 58.600 58.600 56.448 2.152 RESID 387 (Y): CB 39.340 39.340 38.783 0.557 RESID 387 (Y): H 7.320 7.320 8.541 -1.221 RESID 388 (N): N 123.078 123.078 120.298 2.780 RESID 388 (N): HA 4.694 4.694 4.555 0.139 RESID 388 (N): CA 52.800 52.800 54.212 -1.412 RESID 388 (N): CB 39.700 39.700 37.298 2.402 RESID 388 (N): H 7.625 7.625 8.839 -1.214 RESID 389 (C): N 124.806 124.806 121.200 3.606 RESID 389 (C): HA 4.293 4.293 4.124 0.169 RESID 389 (C): CA 60.400 60.400 60.067 0.333 RESID 389 (C): CB 29.700 29.700 28.530 1.170 RESID 389 (C): H 8.054 8.054 8.415 -0.361 RESID 390 (N): N 123.811 123.811 118.520 5.291 RESID 390 (N): HA 4.793 4.793 4.705 0.088 RESID 390 (N): CA 53.100 53.100 53.768 -0.668 RESID 390 (N): CB 39.300 39.300 38.617 0.683 RESID 390 (N): H 8.352 8.352 8.218 0.134 RESID 391 (R): N 121.091 121.091 124.085 -2.994 RESID 391 (R): HA 4.248 4.248 4.685 -0.437 RESID 391 (R): CA 56.440 56.440 55.575 0.865 RESID 391 (R): CB 30.650 30.650 32.020 -1.370 RESID 391 (R): H 8.271 8.271 8.700 -0.428 RESID 392 (Y): N 120.924 120.924 117.478 3.446 RESID 392 (Y): HA 4.552 4.552 4.641 -0.089 RESID 392 (Y): CA 58.200 58.200 57.939 0.261 RESID 392 (Y): CB 38.700 38.700 38.773 -0.072 RESID 392 (Y): H 8.044 8.044 8.081 -0.037 RESID 393 (N): N 120.939 120.939 118.564 2.375 RESID 393 (N): HA 4.687 4.687 4.546 0.141 RESID 393 (N): CA 53.200 53.200 53.633 -0.433 RESID 393 (N): CB 39.200 39.200 38.129 1.071 RESID 393 (N): H 8.193 8.193 7.397 0.796 RESID 394 (E): N 121.261 121.261 118.883 2.378 RESID 394 (E): CA 56.700 56.700 56.079 0.621 RESID 394 (E): CB 30.300 30.300 30.168 0.133 RESID 394 (E): H 8.250 8.250 7.852 0.398 RESID 395 (D): N 121.056 121.056 119.140 1.916 RESID 395 (D): HA 4.262 4.262 4.511 -0.249 RESID 395 (D): CA 54.400 54.400 55.549 -1.149 RESID 395 (D): CB 41.200 41.200 41.375 -0.175 RESID 395 (D): H 8.316 8.316 8.515 -0.199 N HA C CA CB H RESID 325 (K): 3.540 0.568 ----- -0.668 2.684 0.062 RESID 326 (K): 1.847 0.083 ----- 0.269 1.579 0.659 RESID 327 (C): -4.883 -0.147 ----- 0.689 -1.291 0.022 RESID 328 (D): 1.980 0.069 ----- 0.026 0.884 0.093 RESID 329 (D): -4.452 0.004 ----- 0.213 -1.611 0.312 RESID 330 (D): ----- ----- ----- -1.535 -0.593 ----- RESID 331 (S): 4.775 0.294 ----- -0.238 2.354 0.178 RESID 332 (E): 9.267 0.312 ----- -0.684 2.892 0.134 RESID 333 (T): 6.466 -0.046 ----- -0.440 0.300 0.458 RESID 334 (S): -1.699 -0.553 ----- 1.023 0.318 0.245 RESID 335 (N): -3.937 0.052 ----- -1.882 -0.296 -0.200 RESID 336 (W): 2.690 0.038 ----- -0.118 0.173 -0.333 RESID 337 (I): 1.820 0.953 ----- -1.393 2.371 0.487 RESID 338 (A): 7.332 0.019 ----- -0.754 0.508 0.587 RESID 339 (A): 4.037 0.037 ----- 0.094 -1.223 0.709 RESID 340 (N): 2.889 -0.293 ----- -0.448 -1.566 0.339 RESID 341 (T): -0.441 -0.267 ----- 0.042 0.754 -0.261 RESID 342 (K): -0.317 -0.194 ----- 1.117 0.811 -0.641 RESID 343 (E): -0.738 -0.535 ----- -0.200 -0.296 -0.637 RESID 344 (C): 2.325 -0.417 ----- -0.437 3.372 0.002 RESID 345 (P): ----- -0.085 ----- -0.565 0.948 ----- RESID 346 (K): 5.095 0.009 ----- -0.119 0.249 1.676 RESID 347 (C): 6.610 0.180 ----- 1.253 3.547 1.051 RESID 348 (H): -0.789 0.190 ----- 0.677 -0.548 -0.033 RESID 349 (V): 1.619 -0.037 ----- 2.494 -1.257 1.022 RESID 350 (T): -0.362 -0.225 ----- 1.410 1.777 -0.036 RESID 351 (I): -1.808 0.022 ----- 0.289 -0.372 -0.094 RESID 352 (E): -2.085 0.208 ----- -0.717 0.921 -0.595 RESID 353 (K): 2.426 0.583 ----- 0.483 0.677 -0.138 RESID 354 (D): 3.530 0.307 ----- -2.674 0.127 -0.311 RESID 355 (G): 3.097 ----- ----- 0.327 ----- 0.263 RESID 356 (G): -2.386 ----- ----- 0.854 ----- -0.115 RESID 357 (S): -2.798 0.245 ----- -0.774 -0.136 -0.248 RESID 358 (N): -2.424 0.084 ----- -0.095 0.626 0.385 RESID 359 (H): -0.162 -1.156 ----- -2.649 -2.171 -0.414 RESID 360 (M): 7.071 -0.443 ----- -0.951 -5.990 0.417 RESID 361 (V): 2.178 -0.131 ----- 0.963 -0.349 -0.203 RESID 362 (C): 4.698 -0.539 ----- 1.808 3.219 0.614 RESID 363 (R): -1.782 0.161 ----- -1.094 -0.234 -0.789 RESID 364 (N): 5.284 0.097 ----- 0.270 -0.744 1.809 RESID 365 (Q): 3.344 -0.236 ----- 0.247 0.317 0.592 RESID 366 (N): -1.738 0.072 ----- -0.523 -1.365 -0.270 RESID 367 (C): 6.148 -0.323 ----- 1.534 2.522 0.248 RESID 368 (K): -9.552 0.028 ----- 0.733 0.041 -0.388 RESID 369 (A): 4.351 -0.276 ----- 2.533 -0.683 1.475 RESID 370 (E): -5.425 0.433 ----- -1.228 0.842 -0.220 RESID 371 (F): 2.680 0.063 ----- -0.145 0.306 0.072 RESID 372 (C): 3.533 0.320 ----- -1.184 3.860 0.023 RESID 373 (W): 2.689 -0.365 ----- 0.226 1.694 0.959 RESID 374 (V): 0.333 -0.173 ----- 0.355 0.221 1.299 RESID 375 (C): 1.025 0.227 ----- 0.238 4.391 0.462 RESID 376 (L): 1.081 -0.129 ----- 1.656 -1.033 0.436 RESID 377 (G): 4.922 ----- ----- -0.098 ----- 1.645 RESID 378 (P): ----- 0.219 ----- 0.146 -0.751 ----- RESID 379 (W): 3.495 -0.337 ----- 0.423 1.255 -0.383 RESID 380 (E): -3.851 -0.065 ----- 2.853 0.516 1.071 RESID 381 (P): ----- 0.162 ----- 0.577 -0.248 ----- RESID 382 (H): -0.855 -1.130 ----- -0.193 -5.045 0.092 RESID 383 (G): -1.083 ----- ----- -1.351 ----- -0.956 RESID 384 (S): 0.130 -0.150 ----- 0.000 -1.810 -0.690 RESID 385 (A): 1.300 -0.045 ----- 2.251 -2.555 0.791 RESID 386 (W): -4.932 -0.441 ----- 0.712 -0.341 -0.939 RESID 387 (Y): -2.302 -0.314 ----- 2.152 0.557 -1.221 RESID 388 (N): 2.780 0.139 ----- -1.412 2.402 -1.214 RESID 389 (C): 3.606 0.169 ----- 0.333 1.170 -0.361 RESID 390 (N): 5.291 0.088 ----- -0.668 0.683 0.134 RESID 391 (R): -2.994 -0.437 ----- 0.865 -1.370 -0.428 RESID 392 (Y): 3.446 -0.089 ----- 0.261 -0.072 -0.037 RESID 393 (N): 2.375 0.141 ----- -0.433 1.071 0.796 RESID 394 (E): 2.378 ----- ----- 0.621 0.133 0.398 RESID 395 (D): 1.916 -0.249 ----- -1.149 -0.175 -0.199 DATA CS_STAT_INFO N RMS: 3.772 ppm Count: 67 Average Difference: -1.248 +/- 3.587 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 73 Average Difference: 0.042 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 72 Average Difference: -0.090 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.802 ppm Count: 68 Average Difference: -0.270 +/- 1.795 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 67 Average Difference: -0.144 +/- 0.663 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 57.936 0.526 RESID 324 (S): CB 64.065 64.065 63.861 0.204 RESID 325 (K): N 123.560 123.560 122.847 0.713 RESID 325 (K): HA 4.519 4.519 4.008 0.511 RESID 325 (K): CA 56.536 56.536 57.004 -0.468 RESID 325 (K): CB 33.117 33.117 31.165 1.952 RESID 325 (K): H 8.444 8.444 8.678 -0.234 RESID 326 (K): N 123.888 123.888 121.527 2.361 RESID 326 (K): HA 4.363 4.363 4.734 -0.371 RESID 326 (K): CA 56.617 56.617 55.950 0.667 RESID 326 (K): CB 33.080 33.080 33.584 -0.504 RESID 326 (K): H 8.516 8.516 8.238 0.278 RESID 327 (C): N 120.545 120.545 122.220 -1.675 RESID 327 (C): HA 4.505 4.505 4.869 -0.364 RESID 327 (C): CA 58.350 58.350 56.834 1.516 RESID 327 (C): CB 28.230 28.230 30.198 -1.968 RESID 327 (C): H 8.464 8.464 8.769 -0.305 RESID 328 (D): N 122.777 122.777 120.049 2.728 RESID 328 (D): HA 4.534 4.534 4.441 0.093 RESID 328 (D): CA 54.556 54.556 55.732 -1.176 RESID 328 (D): CB 40.982 40.982 40.888 0.094 RESID 328 (D): H 8.462 8.462 8.468 -0.006 RESID 329 (D): N 120.251 120.251 120.512 -0.261 RESID 329 (D): HA 4.627 4.627 4.761 -0.134 RESID 329 (D): CA 54.556 54.556 53.474 1.082 RESID 329 (D): CB 41.265 41.265 41.930 -0.665 RESID 329 (D): H 8.175 8.175 7.960 0.215 RESID 330 (D): CA 54.544 54.544 53.996 0.548 RESID 330 (D): CB 40.862 40.862 42.395 -1.534 RESID 331 (S): N 116.113 116.113 117.045 -0.932 RESID 331 (S): HA 4.369 4.369 4.613 -0.244 RESID 331 (S): CA 59.415 59.415 57.168 2.247 RESID 331 (S): CB 63.815 63.815 61.920 1.895 RESID 331 (S): H 8.306 8.306 8.683 -0.377 RESID 332 (E): N 122.479 122.479 118.343 4.136 RESID 332 (E): HA 4.348 4.348 4.095 0.253 RESID 332 (E): CA 57.103 57.103 57.493 -0.390 RESID 332 (E): CB 30.020 30.020 27.860 2.160 RESID 332 (E): H 8.452 8.452 8.276 0.176 RESID 333 (T): N 114.075 114.075 106.776 7.299 RESID 333 (T): HA 4.280 4.280 4.358 -0.078 RESID 333 (T): CA 62.585 62.585 62.687 -0.102 RESID 333 (T): CB 69.714 69.714 69.049 0.665 RESID 333 (T): H 8.107 8.107 7.884 0.223 RESID 334 (S): N 117.720 117.720 119.217 -1.497 RESID 334 (S): HA 4.391 4.391 4.848 -0.457 RESID 334 (S): CA 59.127 59.127 57.846 1.281 RESID 334 (S): CB 63.502 63.502 62.074 1.428 RESID 334 (S): H 8.281 8.281 8.368 -0.087 RESID 335 (N): N 120.849 120.849 122.601 -1.752 RESID 335 (N): HA 4.685 4.685 4.583 0.102 RESID 335 (N): CA 53.725 53.725 56.371 -2.646 RESID 335 (N): CB 38.865 38.865 38.986 -0.121 RESID 335 (N): H 8.364 8.364 8.475 -0.111 RESID 336 (W): N 121.716 121.716 120.100 1.616 RESID 336 (W): HA 4.600 4.600 4.595 0.005 RESID 336 (W): CA 58.250 58.250 58.950 -0.700 RESID 336 (W): CB 29.442 29.442 29.210 0.232 RESID 336 (W): H 8.071 8.071 8.559 -0.488 RESID 337 (I): N 122.887 122.887 121.493 1.394 RESID 337 (I): HA 3.966 3.966 2.986 0.980 RESID 337 (I): CA 61.674 61.674 63.012 -1.338 RESID 337 (I): CB 38.805 38.805 36.352 2.453 RESID 337 (I): H 7.920 7.920 7.315 0.605 RESID 338 (A): N 126.913 126.913 122.156 4.757 RESID 338 (A): HA 4.184 4.184 4.132 0.052 RESID 338 (A): CA 53.057 53.057 54.599 -1.542 RESID 338 (A): CB 19.087 19.087 18.466 0.621 RESID 338 (A): H 8.099 8.099 7.585 0.514 RESID 339 (A): N 122.081 122.081 118.891 3.190 RESID 339 (A): HA 4.364 4.364 4.180 0.184 RESID 339 (A): CA 52.892 52.892 53.718 -0.826 RESID 339 (A): CB 19.423 19.423 19.813 -0.390 RESID 339 (A): H 8.119 8.119 7.384 0.735 RESID 340 (N): N 117.397 117.397 114.642 2.755 RESID 340 (N): HA 5.008 5.008 5.190 -0.182 RESID 340 (N): CA 53.423 53.423 53.560 -0.137 RESID 340 (N): CB 39.299 39.299 40.089 -0.790 RESID 340 (N): H 8.425 8.425 8.068 0.357 RESID 341 (T): N 111.761 111.761 111.069 0.692 RESID 341 (T): HA 5.387 5.387 5.480 -0.093 RESID 341 (T): CA 61.310 61.310 60.842 0.468 RESID 341 (T): CB 71.825 71.825 71.343 0.482 RESID 341 (T): H 7.800 7.800 7.508 0.292 RESID 342 (K): N 122.431 122.431 121.709 0.722 RESID 342 (K): HA 4.542 4.542 4.613 -0.071 RESID 342 (K): CA 55.551 55.551 54.505 1.046 RESID 342 (K): CB 37.098 37.098 36.519 0.579 RESID 342 (K): H 8.764 8.764 9.227 -0.463 RESID 343 (E): N 118.450 118.450 119.282 -0.832 RESID 343 (E): HA 4.626 4.626 4.789 -0.163 RESID 343 (E): CA 54.605 54.605 54.935 -0.330 RESID 343 (E): CB 32.034 32.034 32.150 -0.116 RESID 343 (E): H 7.840 7.840 8.492 -0.652 RESID 344 (C): N 124.814 124.814 122.814 2.000 RESID 344 (C): HA 3.861 3.861 4.283 -0.422 RESID 344 (C): CA 56.215 56.215 56.589 -0.374 RESID 344 (C): CB 31.072 31.072 27.622 3.450 RESID 344 (C): H 8.442 8.442 8.415 0.027 RESID 345 (P): HA 4.133 4.133 4.238 -0.105 RESID 345 (P): CA 63.482 63.482 63.853 -0.371 RESID 345 (P): CB 32.365 32.365 31.278 1.087 RESID 346 (K): N 121.802 121.802 116.800 5.002 RESID 346 (K): HA 4.339 4.339 4.306 0.033 RESID 346 (K): CA 56.990 56.990 56.752 0.238 RESID 346 (K): CB 33.247 33.247 33.348 -0.101 RESID 346 (K): H 9.097 9.097 7.541 1.556 RESID 347 (C): N 119.802 119.802 113.503 6.299 RESID 347 (C): HA 4.843 4.843 4.677 0.166 RESID 347 (C): CA 59.186 59.186 57.807 1.379 RESID 347 (C): CB 31.533 31.533 28.641 2.892 RESID 347 (C): H 8.579 8.579 7.516 1.063 RESID 348 (H): N 116.272 116.272 116.591 -0.319 RESID 348 (H): HA 4.455 4.455 4.214 0.241 RESID 348 (H): CA 57.580 57.580 56.787 0.793 RESID 348 (H): CB 25.861 25.861 26.533 -0.672 RESID 348 (H): H 7.677 7.677 7.821 -0.144 RESID 349 (V): N 121.807 121.807 120.098 1.709 RESID 349 (V): HA 4.262 4.262 4.224 0.038 RESID 349 (V): CA 63.720 63.720 62.032 1.688 RESID 349 (V): CB 32.061 32.061 32.848 -0.787 RESID 349 (V): H 8.419 8.419 7.400 1.019 RESID 350 (T): N 121.010 121.010 120.246 0.764 RESID 350 (T): HA 4.498 4.498 4.593 -0.095 RESID 350 (T): CA 64.184 64.184 62.583 1.601 RESID 350 (T): CB 69.914 69.914 69.014 0.900 RESID 350 (T): H 8.351 8.351 8.515 -0.164 RESID 351 (I): N 125.134 125.134 126.864 -1.730 RESID 351 (I): HA 4.640 4.640 4.645 -0.005 RESID 351 (I): CA 59.764 59.764 59.246 0.518 RESID 351 (I): CB 41.528 41.528 42.009 -0.481 RESID 351 (I): H 9.122 9.122 9.145 -0.023 RESID 352 (E): N 124.856 124.856 125.978 -1.122 RESID 352 (E): HA 5.018 5.018 4.946 0.072 RESID 352 (E): CA 54.444 54.444 54.764 -0.320 RESID 352 (E): CB 32.040 32.040 32.156 -0.116 RESID 352 (E): H 8.182 8.182 8.707 -0.525 RESID 353 (K): N 125.146 125.146 122.555 2.591 RESID 353 (K): HA 3.603 3.603 3.355 0.248 RESID 353 (K): CA 56.558 56.558 55.970 0.588 RESID 353 (K): CB 32.862 32.862 32.086 0.776 RESID 353 (K): H 7.979 7.979 8.297 -0.318 RESID 354 (D): N 126.881 126.881 125.243 1.638 RESID 354 (D): HA 4.657 4.657 4.502 0.155 RESID 354 (D): CA 53.240 53.240 54.538 -1.298 RESID 354 (D): CB 41.439 41.439 41.320 0.119 RESID 354 (D): H 8.278 8.278 8.532 -0.254 RESID 355 (G): N 109.705 109.705 107.050 2.655 RESID 355 (G): CA 45.211 45.211 44.291 0.920 RESID 355 (G): H 8.047 8.047 7.870 0.177 RESID 356 (G): N 107.360 107.360 113.721 -6.361 RESID 356 (G): CA 45.561 45.561 44.852 0.709 RESID 356 (G): H 8.382 8.382 8.325 0.057 RESID 357 (S): N 114.405 114.405 119.262 -4.857 RESID 357 (S): HA 4.420 4.420 4.514 -0.094 RESID 357 (S): CA 57.440 57.440 58.116 -0.676 RESID 357 (S): CB 64.250 64.250 63.768 0.482 RESID 357 (S): H 7.848 7.848 8.470 -0.622 RESID 358 (N): N 119.779 119.779 119.481 0.298 RESID 358 (N): HA 4.791 4.791 4.712 0.079 RESID 358 (N): CA 54.270 54.270 53.992 0.278 RESID 358 (N): CB 39.487 39.487 38.971 0.516 RESID 358 (N): H 8.876 8.876 8.931 -0.055 RESID 359 (H): N 120.336 120.336 119.828 0.508 RESID 359 (H): HA 3.345 3.345 4.635 -1.290 RESID 359 (H): CA 53.946 53.946 56.148 -2.202 RESID 359 (H): CB 26.960 26.960 29.322 -2.362 RESID 359 (H): H 7.985 7.985 8.264 -0.279 RESID 360 (M): N 129.038 129.038 124.258 4.780 RESID 360 (M): HA 4.486 4.486 4.867 -0.381 RESID 360 (M): CA 52.448 52.448 54.233 -1.785 RESID 360 (M): CB 30.449 30.449 36.070 -5.621 RESID 360 (M): H 8.736 8.736 8.409 0.327 RESID 361 (V): N 120.803 120.803 118.661 2.142 RESID 361 (V): HA 4.406 4.406 4.482 -0.076 RESID 361 (V): CA 60.918 60.918 60.669 0.249 RESID 361 (V): CB 33.523 33.523 33.906 -0.383 RESID 361 (V): H 7.724 7.724 8.138 -0.414 RESID 362 (C): N 130.486 130.486 125.187 5.299 RESID 362 (C): HA 4.061 4.061 4.524 -0.463 RESID 362 (C): CA 61.870 61.870 59.646 2.224 RESID 362 (C): CB 31.457 31.457 28.936 2.521 RESID 362 (C): H 9.336 9.336 8.458 0.878 RESID 363 (R): N 125.072 125.072 125.236 -0.164 RESID 363 (R): HA 4.233 4.233 4.301 -0.068 RESID 363 (R): CA 56.645 56.645 56.640 0.005 RESID 363 (R): CB 30.264 30.264 29.962 0.302 RESID 363 (R): H 7.912 7.912 8.734 -0.822 RESID 364 (N): N 124.371 124.371 120.393 3.978 RESID 364 (N): HA 4.760 4.760 4.689 0.071 RESID 364 (N): CA 53.160 53.160 53.155 0.005 RESID 364 (N): CB 38.128 38.128 39.325 -1.197 RESID 364 (N): H 9.468 9.468 7.753 1.715 RESID 365 (Q): N 129.368 129.368 125.414 3.954 RESID 365 (Q): HA 3.982 3.982 4.170 -0.188 RESID 365 (Q): CA 58.109 58.109 57.878 0.231 RESID 365 (Q): CB 28.170 28.170 28.495 -0.325 RESID 365 (Q): H 9.428 9.428 8.801 0.627 RESID 366 (N): N 115.099 115.099 116.827 -1.728 RESID 366 (N): HA 4.766 4.766 4.680 0.086 RESID 366 (N): CA 53.479 53.479 54.220 -0.741 RESID 366 (N): CB 38.813 38.813 40.034 -1.221 RESID 366 (N): H 7.977 7.977 8.506 -0.529 RESID 367 (C): N 124.097 124.097 118.025 6.072 RESID 367 (C): HA 4.363 4.363 4.713 -0.350 RESID 367 (C): CA 60.880 60.880 59.063 1.817 RESID 367 (C): CB 32.564 32.564 30.064 2.500 RESID 367 (C): H 8.134 8.134 7.703 0.431 RESID 368 (K): N 109.366 109.366 118.319 -8.953 RESID 368 (K): HA 4.175 4.175 4.054 0.121 RESID 368 (K): CA 57.874 57.874 57.106 0.768 RESID 368 (K): CB 29.631 29.631 29.729 -0.098 RESID 368 (K): H 7.838 7.838 8.274 -0.436 RESID 369 (A): N 125.636 125.636 121.443 4.193 RESID 369 (A): HA 4.213 4.213 4.451 -0.238 RESID 369 (A): CA 54.250 54.250 52.005 2.245 RESID 369 (A): CB 20.047 20.047 20.570 -0.523 RESID 369 (A): H 8.957 8.957 7.446 1.511 RESID 370 (E): N 117.214 117.214 122.805 -5.591 RESID 370 (E): HA 5.713 5.713 5.368 0.345 RESID 370 (E): CA 54.654 54.654 55.987 -1.333 RESID 370 (E): CB 31.640 31.640 31.050 0.590 RESID 370 (E): H 8.437 8.437 8.663 -0.226 RESID 371 (F): N 122.060 122.060 118.325 3.735 RESID 371 (F): HA 5.586 5.586 5.324 0.262 RESID 371 (F): CA 55.373 55.373 55.447 -0.073 RESID 371 (F): CB 41.679 41.679 41.453 0.226 RESID 371 (F): H 8.689 8.689 8.384 0.305 RESID 372 (C): N 122.420 122.420 119.312 3.108 RESID 372 (C): HA 5.232 5.232 4.680 0.552 RESID 372 (C): CA 56.771 56.771 58.431 -1.660 RESID 372 (C): CB 33.620 33.620 29.174 4.446 RESID 372 (C): H 8.686 8.686 8.589 0.097 RESID 373 (W): N 130.488 130.488 128.998 1.490 RESID 373 (W): HA 4.246 4.246 4.586 -0.340 RESID 373 (W): CA 60.476 60.476 60.001 0.475 RESID 373 (W): CB 31.934 31.934 30.107 1.827 RESID 373 (W): H 9.841 9.841 9.068 0.773 RESID 374 (V): N 117.253 117.253 118.444 -1.191 RESID 374 (V): HA 3.480 3.480 3.955 -0.475 RESID 374 (V): CA 66.315 66.315 66.105 0.210 RESID 374 (V): CB 32.890 32.890 32.465 0.425 RESID 374 (V): H 8.979 8.979 7.691 1.288 RESID 375 (C): N 116.139 116.139 113.773 2.366 RESID 375 (C): HA 4.873 4.873 4.740 0.133 RESID 375 (C): CA 58.459 58.459 57.748 0.711 RESID 375 (C): CB 32.060 32.060 28.573 3.487 RESID 375 (C): H 8.136 8.136 7.680 0.456 RESID 376 (L): N 120.432 120.432 119.965 0.467 RESID 376 (L): HA 4.467 4.467 4.519 -0.052 RESID 376 (L): CA 57.196 57.196 55.645 1.550 RESID 376 (L): CB 39.038 39.038 40.276 -1.238 RESID 376 (L): H 8.424 8.424 7.541 0.883 RESID 377 (G): N 111.781 111.781 106.954 4.827 RESID 377 (G): CA 43.562 43.562 43.754 -0.192 RESID 377 (G): H 9.332 9.332 7.752 1.580 RESID 378 (P): HA 4.720 4.720 4.327 0.393 RESID 378 (P): CA 62.727 62.727 62.528 0.199 RESID 378 (P): CB 31.920 31.920 32.531 -0.611 RESID 379 (W): N 122.708 122.708 119.818 2.890 RESID 379 (W): HA 4.157 4.157 4.417 -0.260 RESID 379 (W): CA 59.752 59.752 59.681 0.071 RESID 379 (W): CB 30.060 30.060 28.408 1.652 RESID 379 (W): H 8.143 8.143 8.089 0.054 RESID 380 (E): N 118.643 118.643 121.811 -3.168 RESID 380 (E): HA 3.880 3.880 4.188 -0.308 RESID 380 (E): CA 62.360 62.360 60.283 2.077 RESID 380 (E): CB 27.640 27.640 27.062 0.578 RESID 380 (E): H 9.078 9.078 8.184 0.894 RESID 381 (P): HA 4.181 4.181 4.084 0.097 RESID 381 (P): CA 65.126 65.126 64.049 1.077 RESID 381 (P): CB 30.998 30.998 30.306 0.692 RESID 382 (H): N 114.442 114.442 114.910 -0.468 RESID 382 (H): HA 3.630 3.630 4.977 -1.347 RESID 382 (H): CA 58.814 58.814 54.843 3.971 RESID 382 (H): CB 26.032 26.032 29.355 -3.323 RESID 382 (H): H 7.991 7.991 7.309 0.682 RESID 383 (G): N 107.158 107.158 109.407 -2.249 RESID 383 (G): CA 45.699 45.699 46.015 -0.316 RESID 383 (G): H 7.870 7.870 7.743 0.127 RESID 384 (S): N 116.650 116.650 116.547 0.103 RESID 384 (S): HA 4.286 4.286 4.304 -0.018 RESID 384 (S): CA 57.759 57.759 59.694 -1.935 RESID 384 (S): CB 63.780 63.780 63.542 0.238 RESID 384 (S): H 7.594 7.594 8.507 -0.913 RESID 385 (A): N 125.612 125.612 121.855 3.757 RESID 385 (A): HA 4.234 4.234 4.372 -0.138 RESID 385 (A): CA 53.282 53.282 51.418 1.864 RESID 385 (A): CB 18.298 18.298 20.785 -2.487 RESID 385 (A): H 8.366 8.366 7.460 0.906 RESID 386 (W): N 114.748 114.748 119.695 -4.947 RESID 386 (W): HA 4.604 4.604 4.876 -0.272 RESID 386 (W): CA 56.654 56.654 57.479 -0.825 RESID 386 (W): CB 29.116 29.116 30.029 -0.912 RESID 386 (W): H 7.365 7.365 8.436 -1.071 RESID 387 (Y): N 120.590 120.590 124.885 -4.295 RESID 387 (Y): HA 4.255 4.255 4.637 -0.382 RESID 387 (Y): CA 58.600 58.600 55.081 3.519 RESID 387 (Y): CB 39.340 39.340 38.732 0.608 RESID 387 (Y): H 7.320 7.320 8.473 -1.153 RESID 388 (N): N 123.078 123.078 119.372 3.706 RESID 388 (N): HA 4.694 4.694 4.553 0.141 RESID 388 (N): CA 52.800 52.800 53.277 -0.477 RESID 388 (N): CB 39.700 39.700 37.500 2.200 RESID 388 (N): H 7.625 7.625 8.331 -0.706 RESID 389 (C): N 124.806 124.806 122.552 2.254 RESID 389 (C): HA 4.293 4.293 4.246 0.047 RESID 389 (C): CA 60.400 60.400 58.022 2.378 RESID 389 (C): CB 29.700 29.700 25.082 4.618 RESID 389 (C): H 8.054 8.054 8.083 -0.029 RESID 390 (N): N 123.811 123.811 122.801 1.010 RESID 390 (N): HA 4.793 4.793 4.696 0.097 RESID 390 (N): CA 53.100 53.100 53.407 -0.308 RESID 390 (N): CB 39.300 39.300 39.340 -0.040 RESID 390 (N): H 8.352 8.352 8.124 0.228 RESID 391 (R): N 121.091 121.091 119.544 1.547 RESID 391 (R): HA 4.248 4.248 4.301 -0.053 RESID 391 (R): CA 56.440 56.440 55.381 1.059 RESID 391 (R): CB 30.650 30.650 31.292 -0.642 RESID 391 (R): H 8.271 8.271 8.659 -0.388 RESID 392 (Y): N 120.924 120.924 116.082 4.842 RESID 392 (Y): HA 4.552 4.552 4.675 -0.123 RESID 392 (Y): CA 58.200 58.200 58.408 -0.208 RESID 392 (Y): CB 38.700 38.700 38.247 0.453 RESID 392 (Y): H 8.044 8.044 7.369 0.675 RESID 393 (N): N 120.939 120.939 119.061 1.878 RESID 393 (N): HA 4.687 4.687 4.622 0.065 RESID 393 (N): CA 53.200 53.200 54.818 -1.618 RESID 393 (N): CB 39.200 39.200 38.669 0.532 RESID 393 (N): H 8.193 8.193 8.000 0.193 RESID 394 (E): N 121.261 121.261 118.174 3.087 RESID 394 (E): CA 56.700 56.700 55.426 1.274 RESID 394 (E): CB 30.300 30.300 31.525 -1.225 RESID 394 (E): H 8.250 8.250 7.740 0.510 RESID 395 (D): N 121.056 121.056 119.217 1.839 RESID 395 (D): HA 4.262 4.262 4.412 -0.150 RESID 395 (D): CA 54.400 54.400 55.947 -1.547 RESID 395 (D): CB 41.200 41.200 41.319 -0.119 RESID 395 (D): H 8.316 8.316 8.475 -0.159 N HA C CA CB H RESID 325 (K): 0.713 0.511 ----- -0.468 1.952 -0.234 RESID 326 (K): 2.361 -0.371 ----- 0.667 -0.504 0.278 RESID 327 (C): -1.675 -0.364 ----- 1.516 -1.968 -0.305 RESID 328 (D): 2.728 0.093 ----- -1.176 0.094 -0.006 RESID 329 (D): -0.261 -0.134 ----- 1.082 -0.665 0.215 RESID 330 (D): ----- ----- ----- 0.548 -1.534 ----- RESID 331 (S): -0.932 -0.244 ----- 2.247 1.895 -0.377 RESID 332 (E): 4.136 0.253 ----- -0.390 2.160 0.176 RESID 333 (T): 7.299 -0.078 ----- -0.102 0.665 0.223 RESID 334 (S): -1.497 -0.457 ----- 1.281 1.428 -0.087 RESID 335 (N): -1.752 0.102 ----- -2.646 -0.121 -0.111 RESID 336 (W): 1.616 0.005 ----- -0.700 0.232 -0.488 RESID 337 (I): 1.394 0.980 ----- -1.338 2.453 0.605 RESID 338 (A): 4.757 0.052 ----- -1.542 0.621 0.514 RESID 339 (A): 3.190 0.184 ----- -0.826 -0.390 0.735 RESID 340 (N): 2.755 -0.182 ----- -0.137 -0.790 0.357 RESID 341 (T): 0.692 -0.093 ----- 0.468 0.482 0.292 RESID 342 (K): 0.722 -0.071 ----- 1.046 0.579 -0.463 RESID 343 (E): -0.832 -0.163 ----- -0.330 -0.116 -0.652 RESID 344 (C): 2.000 -0.422 ----- -0.374 3.450 0.027 RESID 345 (P): ----- -0.105 ----- -0.371 1.087 ----- RESID 346 (K): 5.002 0.033 ----- 0.238 -0.101 1.556 RESID 347 (C): 6.299 0.166 ----- 1.379 2.892 1.063 RESID 348 (H): -0.319 0.241 ----- 0.793 -0.672 -0.144 RESID 349 (V): 1.709 0.038 ----- 1.688 -0.787 1.019 RESID 350 (T): 0.764 -0.095 ----- 1.601 0.900 -0.164 RESID 351 (I): -1.730 -0.005 ----- 0.518 -0.481 -0.023 RESID 352 (E): -1.122 0.072 ----- -0.320 -0.116 -0.525 RESID 353 (K): 2.591 0.248 ----- 0.588 0.776 -0.318 RESID 354 (D): 1.638 0.155 ----- -1.298 0.119 -0.254 RESID 355 (G): 2.655 ----- ----- 0.920 ----- 0.177 RESID 356 (G): -6.361 ----- ----- 0.709 ----- 0.057 RESID 357 (S): -4.857 -0.094 ----- -0.676 0.482 -0.622 RESID 358 (N): 0.298 0.079 ----- 0.278 0.516 -0.055 RESID 359 (H): 0.508 -1.290 ----- -2.202 -2.362 -0.279 RESID 360 (M): 4.780 -0.381 ----- -1.785 -5.621 0.327 RESID 361 (V): 2.142 -0.076 ----- 0.249 -0.383 -0.414 RESID 362 (C): 5.299 -0.463 ----- 2.224 2.521 0.878 RESID 363 (R): -0.164 -0.068 ----- 0.005 0.302 -0.822 RESID 364 (N): 3.978 0.071 ----- 0.005 -1.197 1.715 RESID 365 (Q): 3.954 -0.188 ----- 0.231 -0.325 0.627 RESID 366 (N): -1.728 0.086 ----- -0.741 -1.221 -0.529 RESID 367 (C): 6.072 -0.350 ----- 1.817 2.500 0.431 RESID 368 (K): -8.953 0.121 ----- 0.768 -0.098 -0.436 RESID 369 (A): 4.193 -0.238 ----- 2.245 -0.523 1.511 RESID 370 (E): -5.591 0.345 ----- -1.333 0.590 -0.226 RESID 371 (F): 3.735 0.262 ----- -0.073 0.226 0.305 RESID 372 (C): 3.108 0.552 ----- -1.660 4.446 0.097 RESID 373 (W): 1.490 -0.340 ----- 0.475 1.827 0.773 RESID 374 (V): -1.191 -0.475 ----- 0.210 0.425 1.288 RESID 375 (C): 2.366 0.133 ----- 0.711 3.487 0.456 RESID 376 (L): 0.467 -0.052 ----- 1.550 -1.238 0.883 RESID 377 (G): 4.827 ----- ----- -0.192 ----- 1.580 RESID 378 (P): ----- 0.393 ----- 0.199 -0.611 ----- RESID 379 (W): 2.890 -0.260 ----- 0.071 1.652 0.054 RESID 380 (E): -3.168 -0.308 ----- 2.077 0.578 0.894 RESID 381 (P): ----- 0.097 ----- 1.077 0.692 ----- RESID 382 (H): -0.468 -1.347 ----- 3.971 -3.323 0.682 RESID 383 (G): -2.249 ----- ----- -0.316 ----- 0.127 RESID 384 (S): 0.103 -0.018 ----- -1.935 0.238 -0.913 RESID 385 (A): 3.757 -0.138 ----- 1.864 -2.487 0.906 RESID 386 (W): -4.947 -0.272 ----- -0.825 -0.912 -1.071 RESID 387 (Y): -4.295 -0.382 ----- 3.519 0.608 -1.153 RESID 388 (N): 3.706 0.141 ----- -0.477 2.200 -0.706 RESID 389 (C): 2.254 0.047 ----- 2.378 4.618 -0.029 RESID 390 (N): 1.010 0.097 ----- -0.308 -0.040 0.228 RESID 391 (R): 1.547 -0.053 ----- 1.059 -0.642 -0.388 RESID 392 (Y): 4.842 -0.123 ----- -0.208 0.453 0.675 RESID 393 (N): 1.878 0.065 ----- -1.618 0.532 0.193 RESID 394 (E): 3.087 ----- ----- 1.274 -1.225 0.510 RESID 395 (D): 1.839 -0.150 ----- -1.547 -0.119 -0.159 DATA CS_STAT_INFO N RMS: 3.350 ppm Count: 67 Average Difference: -1.120 +/- 3.181 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 73 Average Difference: 0.046 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.318 ppm Count: 72 Average Difference: -0.252 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.697 ppm Count: 68 Average Difference: -0.299 +/- 1.683 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 67 Average Difference: -0.156 +/- 0.646 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.231 0.231 RESID 324 (S): CB 64.065 64.065 63.503 0.562 RESID 325 (K): N 123.560 123.560 121.340 2.220 RESID 325 (K): HA 4.519 4.519 4.222 0.297 RESID 325 (K): CA 56.536 56.536 56.454 0.082 RESID 325 (K): CB 33.117 33.117 32.846 0.271 RESID 325 (K): H 8.444 8.444 8.228 0.216 RESID 326 (K): N 123.888 123.888 117.937 5.951 RESID 326 (K): HA 4.363 4.363 4.357 0.006 RESID 326 (K): CA 56.617 56.617 55.324 1.293 RESID 326 (K): CB 33.080 33.080 34.190 -1.109 RESID 326 (K): H 8.516 8.516 7.643 0.873 RESID 327 (C): N 120.545 120.545 118.187 2.358 RESID 327 (C): HA 4.505 4.505 4.745 -0.240 RESID 327 (C): CA 58.350 58.350 58.775 -0.425 RESID 327 (C): CB 28.230 28.230 29.318 -1.088 RESID 327 (C): H 8.464 8.464 8.525 -0.061 RESID 328 (D): N 122.777 122.777 118.908 3.869 RESID 328 (D): HA 4.534 4.534 4.453 0.081 RESID 328 (D): CA 54.556 54.556 55.974 -1.418 RESID 328 (D): CB 40.982 40.982 39.902 1.080 RESID 328 (D): H 8.462 8.462 8.261 0.201 RESID 329 (D): N 120.251 120.251 119.853 0.398 RESID 329 (D): HA 4.627 4.627 4.526 0.101 RESID 329 (D): CA 54.556 54.556 54.987 -0.431 RESID 329 (D): CB 41.265 41.265 40.997 0.268 RESID 329 (D): H 8.175 8.175 7.917 0.258 RESID 330 (D): CA 54.544 54.544 53.462 1.082 RESID 330 (D): CB 40.862 40.862 44.047 -3.186 RESID 331 (S): N 116.113 116.113 115.850 0.263 RESID 331 (S): HA 4.369 4.369 4.670 -0.301 RESID 331 (S): CA 59.415 59.415 57.975 1.440 RESID 331 (S): CB 63.815 63.815 63.755 0.060 RESID 331 (S): H 8.306 8.306 8.610 -0.304 RESID 332 (E): N 122.479 122.479 119.528 2.951 RESID 332 (E): HA 4.348 4.348 4.030 0.318 RESID 332 (E): CA 57.103 57.103 57.776 -0.673 RESID 332 (E): CB 30.020 30.020 28.428 1.592 RESID 332 (E): H 8.452 8.452 8.675 -0.223 RESID 333 (T): N 114.075 114.075 111.829 2.246 RESID 333 (T): HA 4.280 4.280 4.580 -0.300 RESID 333 (T): CA 62.585 62.585 61.085 1.500 RESID 333 (T): CB 69.714 69.714 69.062 0.652 RESID 333 (T): H 8.107 8.107 8.209 -0.102 RESID 334 (S): N 117.720 117.720 119.333 -1.613 RESID 334 (S): HA 4.391 4.391 4.621 -0.230 RESID 334 (S): CA 59.127 59.127 59.458 -0.331 RESID 334 (S): CB 63.502 63.502 61.604 1.898 RESID 334 (S): H 8.281 8.281 8.370 -0.089 RESID 335 (N): N 120.849 120.849 123.937 -3.088 RESID 335 (N): HA 4.685 4.685 4.633 0.052 RESID 335 (N): CA 53.725 53.725 56.490 -2.765 RESID 335 (N): CB 38.865 38.865 38.905 -0.040 RESID 335 (N): H 8.364 8.364 8.607 -0.243 RESID 336 (W): N 121.716 121.716 119.853 1.863 RESID 336 (W): HA 4.600 4.600 4.543 0.057 RESID 336 (W): CA 58.250 58.250 59.186 -0.936 RESID 336 (W): CB 29.442 29.442 29.178 0.264 RESID 336 (W): H 8.071 8.071 8.463 -0.392 RESID 337 (I): N 122.887 122.887 121.272 1.615 RESID 337 (I): HA 3.966 3.966 2.938 1.028 RESID 337 (I): CA 61.674 61.674 63.317 -1.643 RESID 337 (I): CB 38.805 38.805 36.205 2.600 RESID 337 (I): H 7.920 7.920 7.398 0.522 RESID 338 (A): N 126.913 126.913 122.097 4.816 RESID 338 (A): HA 4.184 4.184 4.221 -0.037 RESID 338 (A): CA 53.057 53.057 54.532 -1.474 RESID 338 (A): CB 19.087 19.087 18.477 0.610 RESID 338 (A): H 8.099 8.099 7.559 0.540 RESID 339 (A): N 122.081 122.081 119.784 2.297 RESID 339 (A): HA 4.364 4.364 4.177 0.187 RESID 339 (A): CA 52.892 52.892 53.961 -1.069 RESID 339 (A): CB 19.423 19.423 19.387 0.036 RESID 339 (A): H 8.119 8.119 7.624 0.495 RESID 340 (N): N 117.397 117.397 115.546 1.851 RESID 340 (N): HA 5.008 5.008 5.230 -0.222 RESID 340 (N): CA 53.423 53.423 53.410 0.013 RESID 340 (N): CB 39.299 39.299 39.431 -0.132 RESID 340 (N): H 8.425 8.425 7.923 0.502 RESID 341 (T): N 111.761 111.761 111.500 0.261 RESID 341 (T): HA 5.387 5.387 5.498 -0.111 RESID 341 (T): CA 61.310 61.310 61.165 0.145 RESID 341 (T): CB 71.825 71.825 71.298 0.527 RESID 341 (T): H 7.800 7.800 7.398 0.402 RESID 342 (K): N 122.431 122.431 122.205 0.226 RESID 342 (K): HA 4.542 4.542 4.697 -0.155 RESID 342 (K): CA 55.551 55.551 54.417 1.134 RESID 342 (K): CB 37.098 37.098 36.234 0.864 RESID 342 (K): H 8.764 8.764 9.209 -0.445 RESID 343 (E): N 118.450 118.450 119.254 -0.804 RESID 343 (E): HA 4.626 4.626 4.923 -0.297 RESID 343 (E): CA 54.605 54.605 54.898 -0.293 RESID 343 (E): CB 32.034 32.034 32.258 -0.224 RESID 343 (E): H 7.840 7.840 8.412 -0.572 RESID 344 (C): N 124.814 124.814 123.270 1.544 RESID 344 (C): HA 3.861 3.861 4.107 -0.246 RESID 344 (C): CA 56.215 56.215 56.877 -0.662 RESID 344 (C): CB 31.072 31.072 28.119 2.953 RESID 344 (C): H 8.442 8.442 8.339 0.103 RESID 345 (P): HA 4.133 4.133 4.223 -0.090 RESID 345 (P): CA 63.482 63.482 63.663 -0.182 RESID 345 (P): CB 32.365 32.365 31.367 0.998 RESID 346 (K): N 121.802 121.802 116.222 5.580 RESID 346 (K): HA 4.339 4.339 4.347 -0.008 RESID 346 (K): CA 56.990 56.990 57.166 -0.176 RESID 346 (K): CB 33.247 33.247 33.369 -0.122 RESID 346 (K): H 9.097 9.097 7.514 1.583 RESID 347 (C): N 119.802 119.802 112.829 6.973 RESID 347 (C): HA 4.843 4.843 4.653 0.190 RESID 347 (C): CA 59.186 59.186 57.700 1.486 RESID 347 (C): CB 31.533 31.533 28.057 3.476 RESID 347 (C): H 8.579 8.579 7.500 1.079 RESID 348 (H): N 116.272 116.272 116.816 -0.544 RESID 348 (H): HA 4.455 4.455 4.277 0.178 RESID 348 (H): CA 57.580 57.580 56.666 0.914 RESID 348 (H): CB 25.861 25.861 26.677 -0.817 RESID 348 (H): H 7.677 7.677 7.665 0.012 RESID 349 (V): N 121.807 121.807 120.621 1.186 RESID 349 (V): HA 4.262 4.262 4.221 0.041 RESID 349 (V): CA 63.720 63.720 61.503 2.217 RESID 349 (V): CB 32.061 32.061 32.256 -0.195 RESID 349 (V): H 8.419 8.419 7.496 0.923 RESID 350 (T): N 121.010 121.010 121.094 -0.084 RESID 350 (T): HA 4.498 4.498 4.577 -0.079 RESID 350 (T): CA 64.184 64.184 62.746 1.438 RESID 350 (T): CB 69.914 69.914 68.036 1.878 RESID 350 (T): H 8.351 8.351 8.598 -0.247 RESID 351 (I): N 125.134 125.134 126.595 -1.461 RESID 351 (I): HA 4.640 4.640 4.642 -0.002 RESID 351 (I): CA 59.764 59.764 59.294 0.471 RESID 351 (I): CB 41.528 41.528 41.726 -0.198 RESID 351 (I): H 9.122 9.122 9.127 -0.005 RESID 352 (E): N 124.856 124.856 126.396 -1.540 RESID 352 (E): HA 5.018 5.018 4.824 0.194 RESID 352 (E): CA 54.444 54.444 55.108 -0.664 RESID 352 (E): CB 32.040 32.040 31.608 0.432 RESID 352 (E): H 8.182 8.182 8.677 -0.495 RESID 353 (K): N 125.146 125.146 122.501 2.645 RESID 353 (K): HA 3.603 3.603 3.327 0.276 RESID 353 (K): CA 56.558 56.558 55.438 1.119 RESID 353 (K): CB 32.862 32.862 32.074 0.788 RESID 353 (K): H 7.979 7.979 7.905 0.074 RESID 354 (D): N 126.881 126.881 125.474 1.407 RESID 354 (D): HA 4.657 4.657 4.378 0.279 RESID 354 (D): CA 53.240 53.240 54.801 -1.561 RESID 354 (D): CB 41.439 41.439 40.984 0.455 RESID 354 (D): H 8.278 8.278 8.480 -0.202 RESID 355 (G): N 109.705 109.705 106.145 3.560 RESID 355 (G): CA 45.211 45.211 44.830 0.381 RESID 355 (G): H 8.047 8.047 8.223 -0.176 RESID 356 (G): N 107.360 107.360 108.829 -1.469 RESID 356 (G): CA 45.561 45.561 43.828 1.733 RESID 356 (G): H 8.382 8.382 7.711 0.671 RESID 357 (S): N 114.405 114.405 115.546 -1.141 RESID 357 (S): HA 4.420 4.420 4.269 0.151 RESID 357 (S): CA 57.440 57.440 58.305 -0.865 RESID 357 (S): CB 64.250 64.250 64.330 -0.080 RESID 357 (S): H 7.848 7.848 8.442 -0.594 RESID 358 (N): N 119.779 119.779 118.245 1.534 RESID 358 (N): HA 4.791 4.791 4.627 0.164 RESID 358 (N): CA 54.270 54.270 55.005 -0.735 RESID 358 (N): CB 39.487 39.487 38.617 0.870 RESID 358 (N): H 8.876 8.876 8.491 0.385 RESID 359 (H): N 120.336 120.336 119.975 0.361 RESID 359 (H): HA 3.345 3.345 4.616 -1.271 RESID 359 (H): CA 53.946 53.946 56.217 -2.271 RESID 359 (H): CB 26.960 26.960 29.052 -2.092 RESID 359 (H): H 7.985 7.985 8.183 -0.198 RESID 360 (M): N 129.038 129.038 124.404 4.634 RESID 360 (M): HA 4.486 4.486 4.673 -0.188 RESID 360 (M): CA 52.448 52.448 53.810 -1.362 RESID 360 (M): CB 30.449 30.449 35.487 -5.038 RESID 360 (M): H 8.736 8.736 8.454 0.282 RESID 361 (V): N 120.803 120.803 119.655 1.148 RESID 361 (V): HA 4.406 4.406 4.437 -0.031 RESID 361 (V): CA 60.918 60.918 60.816 0.102 RESID 361 (V): CB 33.523 33.523 33.332 0.191 RESID 361 (V): H 7.724 7.724 8.099 -0.375 RESID 362 (C): N 130.486 130.486 125.656 4.830 RESID 362 (C): HA 4.061 4.061 4.538 -0.477 RESID 362 (C): CA 61.870 61.870 60.188 1.682 RESID 362 (C): CB 31.457 31.457 28.977 2.481 RESID 362 (C): H 9.336 9.336 8.502 0.834 RESID 363 (R): N 125.072 125.072 125.872 -0.800 RESID 363 (R): HA 4.233 4.233 4.252 -0.019 RESID 363 (R): CA 56.645 56.645 56.592 0.053 RESID 363 (R): CB 30.264 30.264 30.165 0.099 RESID 363 (R): H 7.912 7.912 8.706 -0.794 RESID 364 (N): N 124.371 124.371 120.087 4.284 RESID 364 (N): HA 4.760 4.760 4.664 0.096 RESID 364 (N): CA 53.160 53.160 53.195 -0.035 RESID 364 (N): CB 38.128 38.128 39.008 -0.880 RESID 364 (N): H 9.468 9.468 7.689 1.779 RESID 365 (Q): N 129.368 129.368 126.638 2.730 RESID 365 (Q): HA 3.982 3.982 4.128 -0.146 RESID 365 (Q): CA 58.109 58.109 57.871 0.238 RESID 365 (Q): CB 28.170 28.170 28.080 0.090 RESID 365 (Q): H 9.428 9.428 8.795 0.633 RESID 366 (N): N 115.099 115.099 116.816 -1.717 RESID 366 (N): HA 4.766 4.766 4.676 0.090 RESID 366 (N): CA 53.479 53.479 54.748 -1.269 RESID 366 (N): CB 38.813 38.813 39.683 -0.870 RESID 366 (N): H 7.977 7.977 8.360 -0.383 RESID 367 (C): N 124.097 124.097 117.814 6.283 RESID 367 (C): HA 4.363 4.363 4.713 -0.350 RESID 367 (C): CA 60.880 60.880 59.184 1.696 RESID 367 (C): CB 32.564 32.564 30.113 2.451 RESID 367 (C): H 8.134 8.134 7.885 0.249 RESID 368 (K): N 109.366 109.366 118.656 -9.290 RESID 368 (K): HA 4.175 4.175 4.132 0.043 RESID 368 (K): CA 57.874 57.874 57.107 0.767 RESID 368 (K): CB 29.631 29.631 29.689 -0.058 RESID 368 (K): H 7.838 7.838 8.236 -0.398 RESID 369 (A): N 125.636 125.636 121.638 3.998 RESID 369 (A): HA 4.213 4.213 4.405 -0.192 RESID 369 (A): CA 54.250 54.250 52.480 1.770 RESID 369 (A): CB 20.047 20.047 20.494 -0.447 RESID 369 (A): H 8.957 8.957 7.467 1.490 RESID 370 (E): N 117.214 117.214 122.095 -4.881 RESID 370 (E): HA 5.713 5.713 5.385 0.328 RESID 370 (E): CA 54.654 54.654 55.769 -1.115 RESID 370 (E): CB 31.640 31.640 31.199 0.441 RESID 370 (E): H 8.437 8.437 8.631 -0.194 RESID 371 (F): N 122.060 122.060 119.195 2.865 RESID 371 (F): HA 5.586 5.586 5.660 -0.074 RESID 371 (F): CA 55.373 55.373 55.635 -0.262 RESID 371 (F): CB 41.679 41.679 41.572 0.107 RESID 371 (F): H 8.689 8.689 8.646 0.043 RESID 372 (C): N 122.420 122.420 119.866 2.554 RESID 372 (C): HA 5.232 5.232 4.980 0.252 RESID 372 (C): CA 56.771 56.771 58.074 -1.303 RESID 372 (C): CB 33.620 33.620 28.843 4.777 RESID 372 (C): H 8.686 8.686 8.829 -0.143 RESID 373 (W): N 130.488 130.488 129.129 1.359 RESID 373 (W): HA 4.246 4.246 4.485 -0.239 RESID 373 (W): CA 60.476 60.476 60.545 -0.069 RESID 373 (W): CB 31.934 31.934 29.960 1.974 RESID 373 (W): H 9.841 9.841 9.018 0.823 RESID 374 (V): N 117.253 117.253 117.172 0.081 RESID 374 (V): HA 3.480 3.480 3.723 -0.243 RESID 374 (V): CA 66.315 66.315 66.137 0.178 RESID 374 (V): CB 32.890 32.890 32.062 0.828 RESID 374 (V): H 8.979 8.979 7.741 1.238 RESID 375 (C): N 116.139 116.139 112.620 3.519 RESID 375 (C): HA 4.873 4.873 4.713 0.160 RESID 375 (C): CA 58.459 58.459 57.712 0.747 RESID 375 (C): CB 32.060 32.060 27.897 4.163 RESID 375 (C): H 8.136 8.136 7.752 0.384 RESID 376 (L): N 120.432 120.432 120.185 0.247 RESID 376 (L): HA 4.467 4.467 4.501 -0.034 RESID 376 (L): CA 57.196 57.196 55.633 1.563 RESID 376 (L): CB 39.038 39.038 39.831 -0.793 RESID 376 (L): H 8.424 8.424 7.978 0.446 RESID 377 (G): N 111.781 111.781 106.958 4.823 RESID 377 (G): CA 43.562 43.562 43.788 -0.226 RESID 377 (G): H 9.332 9.332 7.689 1.643 RESID 378 (P): HA 4.720 4.720 4.531 0.189 RESID 378 (P): CA 62.727 62.727 62.450 0.277 RESID 378 (P): CB 31.920 31.920 32.749 -0.829 RESID 379 (W): N 122.708 122.708 120.041 2.667 RESID 379 (W): HA 4.157 4.157 4.547 -0.390 RESID 379 (W): CA 59.752 59.752 59.595 0.157 RESID 379 (W): CB 30.060 30.060 28.668 1.392 RESID 379 (W): H 8.143 8.143 8.468 -0.325 RESID 380 (E): N 118.643 118.643 121.919 -3.276 RESID 380 (E): HA 3.880 3.880 3.900 -0.020 RESID 380 (E): CA 62.360 62.360 60.266 2.094 RESID 380 (E): CB 27.640 27.640 27.436 0.204 RESID 380 (E): H 9.078 9.078 8.057 1.021 RESID 381 (P): HA 4.181 4.181 4.211 -0.030 RESID 381 (P): CA 65.126 65.126 65.206 -0.080 RESID 381 (P): CB 30.998 30.998 31.469 -0.471 RESID 382 (H): N 114.442 114.442 118.385 -3.943 RESID 382 (H): HA 3.630 3.630 4.432 -0.802 RESID 382 (H): CA 58.814 58.814 58.703 0.111 RESID 382 (H): CB 26.032 26.032 29.384 -3.352 RESID 382 (H): H 7.991 7.991 7.941 0.050 RESID 383 (G): N 107.158 107.158 106.201 0.957 RESID 383 (G): CA 45.699 45.699 45.745 -0.045 RESID 383 (G): H 7.870 7.870 7.966 -0.096 RESID 384 (S): N 116.650 116.650 118.932 -2.282 RESID 384 (S): HA 4.286 4.286 4.464 -0.178 RESID 384 (S): CA 57.759 57.759 59.005 -1.246 RESID 384 (S): CB 63.780 63.780 63.782 -0.002 RESID 384 (S): H 7.594 7.594 8.028 -0.434 RESID 385 (A): N 125.612 125.612 123.272 2.340 RESID 385 (A): HA 4.234 4.234 4.585 -0.351 RESID 385 (A): CA 53.282 53.282 52.162 1.120 RESID 385 (A): CB 18.298 18.298 20.007 -1.709 RESID 385 (A): H 8.366 8.366 8.162 0.204 RESID 386 (W): N 114.748 114.748 118.432 -3.684 RESID 386 (W): HA 4.604 4.604 4.453 0.151 RESID 386 (W): CA 56.654 56.654 58.562 -1.909 RESID 386 (W): CB 29.116 29.116 28.313 0.803 RESID 386 (W): H 7.365 7.365 7.562 -0.197 RESID 387 (Y): N 120.590 120.590 115.296 5.294 RESID 387 (Y): HA 4.255 4.255 4.812 -0.557 RESID 387 (Y): CA 58.600 58.600 56.073 2.527 RESID 387 (Y): CB 39.340 39.340 39.740 -0.400 RESID 387 (Y): H 7.320 7.320 8.146 -0.826 RESID 388 (N): N 123.078 123.078 121.217 1.861 RESID 388 (N): HA 4.694 4.694 4.818 -0.124 RESID 388 (N): CA 52.800 52.800 53.364 -0.564 RESID 388 (N): CB 39.700 39.700 38.260 1.440 RESID 388 (N): H 7.625 7.625 8.605 -0.980 RESID 389 (C): N 124.806 124.806 121.464 3.342 RESID 389 (C): HA 4.293 4.293 4.805 -0.512 RESID 389 (C): CA 60.400 60.400 56.441 3.959 RESID 389 (C): CB 29.700 29.700 26.455 3.245 RESID 389 (C): H 8.054 8.054 8.165 -0.111 RESID 390 (N): N 123.811 123.811 121.708 2.103 RESID 390 (N): HA 4.793 4.793 4.341 0.452 RESID 390 (N): CA 53.100 53.100 54.102 -1.002 RESID 390 (N): CB 39.300 39.300 37.422 1.878 RESID 390 (N): H 8.352 8.352 8.833 -0.481 RESID 391 (R): N 121.091 121.091 117.490 3.601 RESID 391 (R): HA 4.248 4.248 4.459 -0.211 RESID 391 (R): CA 56.440 56.440 55.400 1.040 RESID 391 (R): CB 30.650 30.650 30.874 -0.224 RESID 391 (R): H 8.271 8.271 8.265 0.006 RESID 392 (Y): N 120.924 120.924 119.411 1.513 RESID 392 (Y): HA 4.552 4.552 4.670 -0.118 RESID 392 (Y): CA 58.200 58.200 58.270 -0.070 RESID 392 (Y): CB 38.700 38.700 38.500 0.200 RESID 392 (Y): H 8.044 8.044 8.528 -0.484 RESID 393 (N): N 120.939 120.939 118.275 2.664 RESID 393 (N): HA 4.687 4.687 4.449 0.238 RESID 393 (N): CA 53.200 53.200 53.930 -0.730 RESID 393 (N): CB 39.200 39.200 38.374 0.826 RESID 393 (N): H 8.193 8.193 7.581 0.612 RESID 394 (E): N 121.261 121.261 117.994 3.267 RESID 394 (E): CA 56.700 56.700 56.320 0.380 RESID 394 (E): CB 30.300 30.300 30.664 -0.364 RESID 394 (E): H 8.250 8.250 7.773 0.477 RESID 395 (D): N 121.056 121.056 118.438 2.618 RESID 395 (D): HA 4.262 4.262 4.631 -0.369 RESID 395 (D): CA 54.400 54.400 54.552 -0.152 RESID 395 (D): CB 41.200 41.200 41.590 -0.390 RESID 395 (D): H 8.316 8.316 8.417 -0.101 N HA C CA CB H RESID 325 (K): 2.220 0.297 ----- 0.082 0.271 0.216 RESID 326 (K): 5.951 0.006 ----- 1.293 -1.109 0.873 RESID 327 (C): 2.358 -0.240 ----- -0.425 -1.088 -0.061 RESID 328 (D): 3.869 0.081 ----- -1.418 1.080 0.201 RESID 329 (D): 0.398 0.101 ----- -0.431 0.268 0.258 RESID 330 (D): ----- ----- ----- 1.082 -3.186 ----- RESID 331 (S): 0.263 -0.301 ----- 1.440 0.060 -0.304 RESID 332 (E): 2.951 0.318 ----- -0.673 1.592 -0.223 RESID 333 (T): 2.246 -0.300 ----- 1.500 0.652 -0.102 RESID 334 (S): -1.613 -0.230 ----- -0.331 1.898 -0.089 RESID 335 (N): -3.088 0.052 ----- -2.765 -0.040 -0.243 RESID 336 (W): 1.863 0.057 ----- -0.936 0.264 -0.392 RESID 337 (I): 1.615 1.028 ----- -1.643 2.600 0.522 RESID 338 (A): 4.816 -0.037 ----- -1.474 0.610 0.540 RESID 339 (A): 2.297 0.187 ----- -1.069 0.036 0.495 RESID 340 (N): 1.851 -0.222 ----- 0.013 -0.132 0.502 RESID 341 (T): 0.261 -0.111 ----- 0.145 0.527 0.402 RESID 342 (K): 0.226 -0.155 ----- 1.134 0.864 -0.445 RESID 343 (E): -0.804 -0.297 ----- -0.293 -0.224 -0.572 RESID 344 (C): 1.544 -0.246 ----- -0.662 2.953 0.103 RESID 345 (P): ----- -0.090 ----- -0.182 0.998 ----- RESID 346 (K): 5.580 -0.008 ----- -0.176 -0.122 1.583 RESID 347 (C): 6.973 0.190 ----- 1.486 3.476 1.079 RESID 348 (H): -0.544 0.178 ----- 0.914 -0.817 0.012 RESID 349 (V): 1.186 0.041 ----- 2.217 -0.195 0.923 RESID 350 (T): -0.084 -0.079 ----- 1.438 1.878 -0.247 RESID 351 (I): -1.461 -0.002 ----- 0.471 -0.198 -0.005 RESID 352 (E): -1.540 0.194 ----- -0.664 0.432 -0.495 RESID 353 (K): 2.645 0.276 ----- 1.119 0.788 0.074 RESID 354 (D): 1.407 0.279 ----- -1.561 0.455 -0.202 RESID 355 (G): 3.560 ----- ----- 0.381 ----- -0.176 RESID 356 (G): -1.469 ----- ----- 1.733 ----- 0.671 RESID 357 (S): -1.141 0.151 ----- -0.865 -0.080 -0.594 RESID 358 (N): 1.534 0.164 ----- -0.735 0.870 0.385 RESID 359 (H): 0.361 -1.271 ----- -2.271 -2.092 -0.198 RESID 360 (M): 4.634 -0.188 ----- -1.362 -5.038 0.282 RESID 361 (V): 1.148 -0.031 ----- 0.102 0.191 -0.375 RESID 362 (C): 4.830 -0.477 ----- 1.682 2.481 0.834 RESID 363 (R): -0.800 -0.019 ----- 0.053 0.099 -0.794 RESID 364 (N): 4.284 0.096 ----- -0.035 -0.880 1.779 RESID 365 (Q): 2.730 -0.146 ----- 0.238 0.090 0.633 RESID 366 (N): -1.717 0.090 ----- -1.269 -0.870 -0.383 RESID 367 (C): 6.283 -0.350 ----- 1.696 2.451 0.249 RESID 368 (K): -9.290 0.043 ----- 0.767 -0.058 -0.398 RESID 369 (A): 3.998 -0.192 ----- 1.770 -0.447 1.490 RESID 370 (E): -4.881 0.328 ----- -1.115 0.441 -0.194 RESID 371 (F): 2.865 -0.074 ----- -0.262 0.107 0.043 RESID 372 (C): 2.554 0.252 ----- -1.303 4.777 -0.143 RESID 373 (W): 1.359 -0.239 ----- -0.069 1.974 0.823 RESID 374 (V): 0.081 -0.243 ----- 0.178 0.828 1.238 RESID 375 (C): 3.519 0.160 ----- 0.747 4.163 0.384 RESID 376 (L): 0.247 -0.034 ----- 1.563 -0.793 0.446 RESID 377 (G): 4.823 ----- ----- -0.226 ----- 1.643 RESID 378 (P): ----- 0.189 ----- 0.277 -0.829 ----- RESID 379 (W): 2.667 -0.390 ----- 0.157 1.392 -0.325 RESID 380 (E): -3.276 -0.020 ----- 2.094 0.204 1.021 RESID 381 (P): ----- -0.030 ----- -0.080 -0.471 ----- RESID 382 (H): -3.943 -0.802 ----- 0.111 -3.352 0.050 RESID 383 (G): 0.957 ----- ----- -0.045 ----- -0.096 RESID 384 (S): -2.282 -0.178 ----- -1.246 -0.002 -0.434 RESID 385 (A): 2.340 -0.351 ----- 1.120 -1.709 0.204 RESID 386 (W): -3.684 0.151 ----- -1.909 0.803 -0.197 RESID 387 (Y): 5.294 -0.557 ----- 2.527 -0.400 -0.826 RESID 388 (N): 1.861 -0.124 ----- -0.564 1.440 -0.980 RESID 389 (C): 3.342 -0.512 ----- 3.959 3.245 -0.111 RESID 390 (N): 2.103 0.452 ----- -1.002 1.878 -0.481 RESID 391 (R): 3.601 -0.211 ----- 1.040 -0.224 0.006 RESID 392 (Y): 1.513 -0.118 ----- -0.070 0.200 -0.484 RESID 393 (N): 2.664 0.238 ----- -0.730 0.826 0.612 RESID 394 (E): 3.267 ----- ----- 0.380 -0.364 0.477 RESID 395 (D): 2.618 -0.369 ----- -0.152 -0.390 -0.101 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 67 Average Difference: -1.372 +/- 2.898 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 73 Average Difference: 0.043 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 72 Average Difference: -0.099 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.632 ppm Count: 68 Average Difference: -0.377 +/- 1.600 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 67 Average Difference: -0.155 +/- 0.609 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.133 0.329 RESID 324 (S): CB 64.065 64.065 63.361 0.704 RESID 325 (K): N 123.560 123.560 126.054 -2.494 RESID 325 (K): HA 4.519 4.519 4.475 0.044 RESID 325 (K): CA 56.536 56.536 56.754 -0.218 RESID 325 (K): CB 33.117 33.117 33.731 -0.614 RESID 325 (K): H 8.444 8.444 8.560 -0.116 RESID 326 (K): N 123.888 123.888 119.904 3.984 RESID 326 (K): HA 4.363 4.363 4.434 -0.071 RESID 326 (K): CA 56.617 56.617 56.267 0.350 RESID 326 (K): CB 33.080 33.080 31.928 1.152 RESID 326 (K): H 8.516 8.516 8.357 0.159 RESID 327 (C): N 120.545 120.545 121.519 -0.974 RESID 327 (C): HA 4.505 4.505 4.619 -0.114 RESID 327 (C): CA 58.350 58.350 57.769 0.581 RESID 327 (C): CB 28.230 28.230 27.235 0.995 RESID 327 (C): H 8.464 8.464 7.934 0.530 RESID 328 (D): N 122.777 122.777 128.269 -5.492 RESID 328 (D): HA 4.534 4.534 4.694 -0.160 RESID 328 (D): CA 54.556 54.556 54.853 -0.297 RESID 328 (D): CB 40.982 40.982 40.128 0.854 RESID 328 (D): H 8.462 8.462 8.760 -0.298 RESID 329 (D): N 120.251 120.251 121.338 -1.087 RESID 329 (D): HA 4.627 4.627 4.832 -0.205 RESID 329 (D): CA 54.556 54.556 52.783 1.772 RESID 329 (D): CB 41.265 41.265 43.371 -2.106 RESID 329 (D): H 8.175 8.175 7.890 0.285 RESID 330 (D): CA 54.544 54.544 54.024 0.520 RESID 330 (D): CB 40.862 40.862 43.055 -2.193 RESID 331 (S): N 116.113 116.113 119.539 -3.426 RESID 331 (S): HA 4.369 4.369 4.167 0.202 RESID 331 (S): CA 59.415 59.415 60.461 -1.046 RESID 331 (S): CB 63.815 63.815 63.402 0.413 RESID 331 (S): H 8.306 8.306 8.931 -0.625 RESID 332 (E): N 122.479 122.479 121.375 1.104 RESID 332 (E): HA 4.348 4.348 4.106 0.242 RESID 332 (E): CA 57.103 57.103 58.590 -1.487 RESID 332 (E): CB 30.020 30.020 29.477 0.544 RESID 332 (E): H 8.452 8.452 8.477 -0.025 RESID 333 (T): N 114.075 114.075 109.987 4.088 RESID 333 (T): HA 4.280 4.280 4.288 -0.008 RESID 333 (T): CA 62.585 62.585 63.355 -0.770 RESID 333 (T): CB 69.714 69.714 69.207 0.506 RESID 333 (T): H 8.107 8.107 7.536 0.571 RESID 334 (S): N 117.720 117.720 119.335 -1.615 RESID 334 (S): HA 4.391 4.391 4.882 -0.491 RESID 334 (S): CA 59.127 59.127 56.962 2.165 RESID 334 (S): CB 63.502 63.502 62.619 0.883 RESID 334 (S): H 8.281 8.281 7.659 0.622 RESID 335 (N): N 120.849 120.849 124.809 -3.960 RESID 335 (N): HA 4.685 4.685 4.520 0.165 RESID 335 (N): CA 53.725 53.725 57.055 -3.330 RESID 335 (N): CB 38.865 38.865 38.921 -0.056 RESID 335 (N): H 8.364 8.364 8.316 0.048 RESID 336 (W): N 121.716 121.716 118.696 3.020 RESID 336 (W): HA 4.600 4.600 4.525 0.075 RESID 336 (W): CA 58.250 58.250 59.627 -1.377 RESID 336 (W): CB 29.442 29.442 29.088 0.354 RESID 336 (W): H 8.071 8.071 8.361 -0.290 RESID 337 (I): N 122.887 122.887 120.296 2.591 RESID 337 (I): HA 3.966 3.966 2.894 1.072 RESID 337 (I): CA 61.674 61.674 63.510 -1.836 RESID 337 (I): CB 38.805 38.805 37.075 1.730 RESID 337 (I): H 7.920 7.920 7.087 0.833 RESID 338 (A): N 126.913 126.913 121.097 5.816 RESID 338 (A): HA 4.184 4.184 4.120 0.064 RESID 338 (A): CA 53.057 53.057 54.506 -1.449 RESID 338 (A): CB 19.087 19.087 18.943 0.144 RESID 338 (A): H 8.099 8.099 7.856 0.243 RESID 339 (A): N 122.081 122.081 119.335 2.746 RESID 339 (A): HA 4.364 4.364 4.195 0.169 RESID 339 (A): CA 52.892 52.892 54.115 -1.224 RESID 339 (A): CB 19.423 19.423 19.208 0.215 RESID 339 (A): H 8.119 8.119 7.907 0.212 RESID 340 (N): N 117.397 117.397 115.295 2.102 RESID 340 (N): HA 5.008 5.008 5.243 -0.235 RESID 340 (N): CA 53.423 53.423 53.495 -0.072 RESID 340 (N): CB 39.299 39.299 39.485 -0.186 RESID 340 (N): H 8.425 8.425 7.918 0.507 RESID 341 (T): N 111.761 111.761 110.800 0.961 RESID 341 (T): HA 5.387 5.387 5.402 -0.015 RESID 341 (T): CA 61.310 61.310 60.998 0.312 RESID 341 (T): CB 71.825 71.825 71.704 0.121 RESID 341 (T): H 7.800 7.800 7.468 0.332 RESID 342 (K): N 122.431 122.431 122.505 -0.074 RESID 342 (K): HA 4.542 4.542 4.659 -0.117 RESID 342 (K): CA 55.551 55.551 54.517 1.034 RESID 342 (K): CB 37.098 37.098 36.500 0.598 RESID 342 (K): H 8.764 8.764 9.237 -0.473 RESID 343 (E): N 118.450 118.450 119.148 -0.698 RESID 343 (E): HA 4.626 4.626 4.942 -0.316 RESID 343 (E): CA 54.605 54.605 54.738 -0.133 RESID 343 (E): CB 32.034 32.034 32.315 -0.281 RESID 343 (E): H 7.840 7.840 8.442 -0.602 RESID 344 (C): N 124.814 124.814 122.818 1.996 RESID 344 (C): HA 3.861 3.861 4.194 -0.333 RESID 344 (C): CA 56.215 56.215 57.039 -0.824 RESID 344 (C): CB 31.072 31.072 27.618 3.454 RESID 344 (C): H 8.442 8.442 8.411 0.031 RESID 345 (P): HA 4.133 4.133 4.249 -0.116 RESID 345 (P): CA 63.482 63.482 63.934 -0.452 RESID 345 (P): CB 32.365 32.365 31.400 0.965 RESID 346 (K): N 121.802 121.802 116.210 5.592 RESID 346 (K): HA 4.339 4.339 4.254 0.085 RESID 346 (K): CA 56.990 56.990 56.641 0.349 RESID 346 (K): CB 33.247 33.247 33.201 0.046 RESID 346 (K): H 9.097 9.097 7.339 1.758 RESID 347 (C): N 119.802 119.802 113.563 6.239 RESID 347 (C): HA 4.843 4.843 4.670 0.173 RESID 347 (C): CA 59.186 59.186 57.977 1.209 RESID 347 (C): CB 31.533 31.533 28.491 3.042 RESID 347 (C): H 8.579 8.579 7.578 1.001 RESID 348 (H): N 116.272 116.272 116.591 -0.319 RESID 348 (H): HA 4.455 4.455 4.223 0.232 RESID 348 (H): CA 57.580 57.580 56.737 0.843 RESID 348 (H): CB 25.861 25.861 26.569 -0.708 RESID 348 (H): H 7.677 7.677 7.671 0.006 RESID 349 (V): N 121.807 121.807 120.253 1.554 RESID 349 (V): HA 4.262 4.262 4.152 0.110 RESID 349 (V): CA 63.720 63.720 62.428 1.292 RESID 349 (V): CB 32.061 32.061 32.881 -0.820 RESID 349 (V): H 8.419 8.419 7.421 0.998 RESID 350 (T): N 121.010 121.010 121.287 -0.277 RESID 350 (T): HA 4.498 4.498 4.547 -0.049 RESID 350 (T): CA 64.184 64.184 62.735 1.449 RESID 350 (T): CB 69.914 69.914 67.680 2.235 RESID 350 (T): H 8.351 8.351 8.507 -0.156 RESID 351 (I): N 125.134 125.134 126.600 -1.466 RESID 351 (I): HA 4.640 4.640 4.569 0.071 RESID 351 (I): CA 59.764 59.764 59.491 0.273 RESID 351 (I): CB 41.528 41.528 41.034 0.494 RESID 351 (I): H 9.122 9.122 8.810 0.312 RESID 352 (E): N 124.856 124.856 126.371 -1.515 RESID 352 (E): HA 5.018 5.018 4.782 0.236 RESID 352 (E): CA 54.444 54.444 54.782 -0.339 RESID 352 (E): CB 32.040 32.040 31.989 0.051 RESID 352 (E): H 8.182 8.182 8.640 -0.458 RESID 353 (K): N 125.146 125.146 123.858 1.288 RESID 353 (K): HA 3.603 3.603 3.503 0.100 RESID 353 (K): CA 56.558 56.558 55.871 0.687 RESID 353 (K): CB 32.862 32.862 32.210 0.652 RESID 353 (K): H 7.979 7.979 8.383 -0.404 RESID 354 (D): N 126.881 126.881 124.126 2.755 RESID 354 (D): HA 4.657 4.657 4.591 0.066 RESID 354 (D): CA 53.240 53.240 53.752 -0.512 RESID 354 (D): CB 41.439 41.439 41.389 0.050 RESID 354 (D): H 8.278 8.278 8.472 -0.194 RESID 355 (G): N 109.705 109.705 106.590 3.115 RESID 355 (G): CA 45.211 45.211 44.078 1.133 RESID 355 (G): H 8.047 8.047 7.775 0.272 RESID 356 (G): N 107.360 107.360 111.736 -4.376 RESID 356 (G): CA 45.561 45.561 45.192 0.369 RESID 356 (G): H 8.382 8.382 8.463 -0.081 RESID 357 (S): N 114.405 114.405 119.048 -4.643 RESID 357 (S): HA 4.420 4.420 4.934 -0.514 RESID 357 (S): CA 57.440 57.440 57.082 0.358 RESID 357 (S): CB 64.250 64.250 65.750 -1.500 RESID 357 (S): H 7.848 7.848 8.023 -0.175 RESID 358 (N): N 119.779 119.779 122.592 -2.813 RESID 358 (N): HA 4.791 4.791 4.626 0.165 RESID 358 (N): CA 54.270 54.270 54.750 -0.480 RESID 358 (N): CB 39.487 39.487 38.915 0.572 RESID 358 (N): H 8.876 8.876 9.140 -0.264 RESID 359 (H): N 120.336 120.336 120.295 0.041 RESID 359 (H): HA 3.345 3.345 4.638 -1.293 RESID 359 (H): CA 53.946 53.946 56.700 -2.753 RESID 359 (H): CB 26.960 26.960 29.329 -2.369 RESID 359 (H): H 7.985 7.985 8.313 -0.328 RESID 360 (M): N 129.038 129.038 124.761 4.277 RESID 360 (M): HA 4.486 4.486 4.909 -0.423 RESID 360 (M): CA 52.448 52.448 54.139 -1.691 RESID 360 (M): CB 30.449 30.449 36.012 -5.563 RESID 360 (M): H 8.736 8.736 8.524 0.212 RESID 361 (V): N 120.803 120.803 118.188 2.615 RESID 361 (V): HA 4.406 4.406 4.506 -0.100 RESID 361 (V): CA 60.918 60.918 60.602 0.316 RESID 361 (V): CB 33.523 33.523 33.513 0.010 RESID 361 (V): H 7.724 7.724 8.090 -0.366 RESID 362 (C): N 130.486 130.486 125.694 4.792 RESID 362 (C): HA 4.061 4.061 4.552 -0.491 RESID 362 (C): CA 61.870 61.870 59.920 1.950 RESID 362 (C): CB 31.457 31.457 28.898 2.559 RESID 362 (C): H 9.336 9.336 8.665 0.671 RESID 363 (R): N 125.072 125.072 126.986 -1.914 RESID 363 (R): HA 4.233 4.233 4.247 -0.014 RESID 363 (R): CA 56.645 56.645 56.613 0.032 RESID 363 (R): CB 30.264 30.264 29.987 0.277 RESID 363 (R): H 7.912 7.912 8.736 -0.824 RESID 364 (N): N 124.371 124.371 119.981 4.390 RESID 364 (N): HA 4.760 4.760 4.671 0.089 RESID 364 (N): CA 53.160 53.160 53.312 -0.152 RESID 364 (N): CB 38.128 38.128 39.063 -0.935 RESID 364 (N): H 9.468 9.468 7.664 1.804 RESID 365 (Q): N 129.368 129.368 125.171 4.197 RESID 365 (Q): HA 3.982 3.982 4.149 -0.167 RESID 365 (Q): CA 58.109 58.109 57.873 0.236 RESID 365 (Q): CB 28.170 28.170 27.968 0.202 RESID 365 (Q): H 9.428 9.428 8.756 0.672 RESID 366 (N): N 115.099 115.099 116.497 -1.398 RESID 366 (N): HA 4.766 4.766 4.757 0.009 RESID 366 (N): CA 53.479 53.479 54.240 -0.762 RESID 366 (N): CB 38.813 38.813 39.656 -0.842 RESID 366 (N): H 7.977 7.977 8.173 -0.196 RESID 367 (C): N 124.097 124.097 118.080 6.017 RESID 367 (C): HA 4.363 4.363 4.693 -0.330 RESID 367 (C): CA 60.880 60.880 59.276 1.604 RESID 367 (C): CB 32.564 32.564 29.965 2.599 RESID 367 (C): H 8.134 8.134 7.839 0.295 RESID 368 (K): N 109.366 109.366 118.822 -9.456 RESID 368 (K): HA 4.175 4.175 4.068 0.107 RESID 368 (K): CA 57.874 57.874 57.137 0.737 RESID 368 (K): CB 29.631 29.631 29.642 -0.011 RESID 368 (K): H 7.838 7.838 8.183 -0.345 RESID 369 (A): N 125.636 125.636 121.453 4.183 RESID 369 (A): HA 4.213 4.213 4.399 -0.186 RESID 369 (A): CA 54.250 54.250 51.916 2.333 RESID 369 (A): CB 20.047 20.047 20.788 -0.741 RESID 369 (A): H 8.957 8.957 7.444 1.513 RESID 370 (E): N 117.214 117.214 121.847 -4.633 RESID 370 (E): HA 5.713 5.713 5.365 0.348 RESID 370 (E): CA 54.654 54.654 55.710 -1.056 RESID 370 (E): CB 31.640 31.640 31.139 0.501 RESID 370 (E): H 8.437 8.437 8.511 -0.074 RESID 371 (F): N 122.060 122.060 118.423 3.637 RESID 371 (F): HA 5.586 5.586 5.358 0.228 RESID 371 (F): CA 55.373 55.373 55.402 -0.029 RESID 371 (F): CB 41.679 41.679 41.452 0.227 RESID 371 (F): H 8.689 8.689 8.582 0.107 RESID 372 (C): N 122.420 122.420 119.251 3.169 RESID 372 (C): HA 5.232 5.232 4.686 0.546 RESID 372 (C): CA 56.771 56.771 58.399 -1.628 RESID 372 (C): CB 33.620 33.620 28.860 4.760 RESID 372 (C): H 8.686 8.686 8.759 -0.073 RESID 373 (W): N 130.488 130.488 128.716 1.772 RESID 373 (W): HA 4.246 4.246 4.537 -0.291 RESID 373 (W): CA 60.476 60.476 60.236 0.240 RESID 373 (W): CB 31.934 31.934 30.163 1.772 RESID 373 (W): H 9.841 9.841 9.011 0.830 RESID 374 (V): N 117.253 117.253 116.817 0.436 RESID 374 (V): HA 3.480 3.480 3.714 -0.234 RESID 374 (V): CA 66.315 66.315 65.897 0.418 RESID 374 (V): CB 32.890 32.890 31.895 0.995 RESID 374 (V): H 8.979 8.979 7.690 1.289 RESID 375 (C): N 116.139 116.139 112.984 3.155 RESID 375 (C): HA 4.873 4.873 4.616 0.257 RESID 375 (C): CA 58.459 58.459 57.653 0.806 RESID 375 (C): CB 32.060 32.060 28.081 3.979 RESID 375 (C): H 8.136 8.136 7.684 0.452 RESID 376 (L): N 120.432 120.432 120.277 0.155 RESID 376 (L): HA 4.467 4.467 4.451 0.016 RESID 376 (L): CA 57.196 57.196 55.529 1.667 RESID 376 (L): CB 39.038 39.038 39.938 -0.900 RESID 376 (L): H 8.424 8.424 7.769 0.655 RESID 377 (G): N 111.781 111.781 106.961 4.820 RESID 377 (G): CA 43.562 43.562 43.691 -0.129 RESID 377 (G): H 9.332 9.332 7.692 1.640 RESID 378 (P): HA 4.720 4.720 4.460 0.260 RESID 378 (P): CA 62.727 62.727 62.648 0.079 RESID 378 (P): CB 31.920 31.920 32.536 -0.616 RESID 379 (W): N 122.708 122.708 119.108 3.600 RESID 379 (W): HA 4.157 4.157 4.424 -0.267 RESID 379 (W): CA 59.752 59.752 59.505 0.247 RESID 379 (W): CB 30.060 30.060 28.676 1.384 RESID 379 (W): H 8.143 8.143 8.196 -0.053 RESID 380 (E): N 118.643 118.643 121.645 -3.002 RESID 380 (E): HA 3.880 3.880 3.964 -0.084 RESID 380 (E): CA 62.360 62.360 59.375 2.985 RESID 380 (E): CB 27.640 27.640 27.411 0.229 RESID 380 (E): H 9.078 9.078 7.965 1.113 RESID 381 (P): HA 4.181 4.181 4.145 0.036 RESID 381 (P): CA 65.126 65.126 63.940 1.186 RESID 381 (P): CB 30.998 30.998 31.005 -0.007 RESID 382 (H): N 114.442 114.442 114.870 -0.428 RESID 382 (H): HA 3.630 3.630 4.744 -1.114 RESID 382 (H): CA 58.814 58.814 57.839 0.975 RESID 382 (H): CB 26.032 26.032 30.919 -4.887 RESID 382 (H): H 7.991 7.991 7.263 0.728 RESID 383 (G): N 107.158 107.158 108.387 -1.229 RESID 383 (G): CA 45.699 45.699 47.072 -1.373 RESID 383 (G): H 7.870 7.870 8.407 -0.537 RESID 384 (S): N 116.650 116.650 118.772 -2.122 RESID 384 (S): HA 4.286 4.286 4.415 -0.129 RESID 384 (S): CA 57.759 57.759 57.708 0.051 RESID 384 (S): CB 63.780 63.780 64.492 -0.712 RESID 384 (S): H 7.594 7.594 8.198 -0.604 RESID 385 (A): N 125.612 125.612 123.469 2.143 RESID 385 (A): HA 4.234 4.234 4.327 -0.093 RESID 385 (A): CA 53.282 53.282 51.349 1.933 RESID 385 (A): CB 18.298 18.298 20.803 -2.505 RESID 385 (A): H 8.366 8.366 7.278 1.088 RESID 386 (W): N 114.748 114.748 120.104 -5.356 RESID 386 (W): HA 4.604 4.604 5.266 -0.662 RESID 386 (W): CA 56.654 56.654 55.940 0.714 RESID 386 (W): CB 29.116 29.116 30.019 -0.903 RESID 386 (W): H 7.365 7.365 8.425 -1.060 RESID 387 (Y): N 120.590 120.590 122.568 -1.978 RESID 387 (Y): HA 4.255 4.255 4.270 -0.015 RESID 387 (Y): CA 58.600 58.600 58.933 -0.333 RESID 387 (Y): CB 39.340 39.340 38.265 1.075 RESID 387 (Y): H 7.320 7.320 8.895 -1.575 RESID 388 (N): N 123.078 123.078 113.679 9.399 RESID 388 (N): HA 4.694 4.694 4.643 0.051 RESID 388 (N): CA 52.800 52.800 52.953 -0.153 RESID 388 (N): CB 39.700 39.700 39.178 0.522 RESID 388 (N): H 7.625 7.625 7.682 -0.057 RESID 389 (C): N 124.806 124.806 119.592 5.214 RESID 389 (C): HA 4.293 4.293 4.469 -0.176 RESID 389 (C): CA 60.400 60.400 58.828 1.572 RESID 389 (C): CB 29.700 29.700 25.182 4.518 RESID 389 (C): H 8.054 8.054 8.434 -0.380 RESID 390 (N): N 123.811 123.811 123.702 0.109 RESID 390 (N): HA 4.793 4.793 4.961 -0.168 RESID 390 (N): CA 53.100 53.100 51.689 1.411 RESID 390 (N): CB 39.300 39.300 40.328 -1.028 RESID 390 (N): H 8.352 8.352 8.097 0.255 RESID 391 (R): N 121.091 121.091 118.036 3.055 RESID 391 (R): HA 4.248 4.248 4.192 0.056 RESID 391 (R): CA 56.440 56.440 56.409 0.031 RESID 391 (R): CB 30.650 30.650 30.331 0.319 RESID 391 (R): H 8.271 8.271 8.352 -0.081 RESID 392 (Y): N 120.924 120.924 120.507 0.417 RESID 392 (Y): HA 4.552 4.552 4.559 -0.007 RESID 392 (Y): CA 58.200 58.200 58.956 -0.756 RESID 392 (Y): CB 38.700 38.700 38.476 0.224 RESID 392 (Y): H 8.044 8.044 7.714 0.330 RESID 393 (N): N 120.939 120.939 117.037 3.902 RESID 393 (N): HA 4.687 4.687 4.761 -0.074 RESID 393 (N): CA 53.200 53.200 53.341 -0.141 RESID 393 (N): CB 39.200 39.200 38.935 0.265 RESID 393 (N): H 8.193 8.193 7.675 0.518 RESID 394 (E): N 121.261 121.261 118.393 2.868 RESID 394 (E): CA 56.700 56.700 55.459 1.241 RESID 394 (E): CB 30.300 30.300 31.148 -0.848 RESID 394 (E): H 8.250 8.250 7.514 0.736 RESID 395 (D): N 121.056 121.056 119.011 2.045 RESID 395 (D): HA 4.262 4.262 4.532 -0.270 RESID 395 (D): CA 54.400 54.400 55.017 -0.617 RESID 395 (D): CB 41.200 41.200 41.360 -0.160 RESID 395 (D): H 8.316 8.316 8.339 -0.023 N HA C CA CB H RESID 325 (K): -2.494 0.044 ----- -0.218 -0.614 -0.116 RESID 326 (K): 3.984 -0.071 ----- 0.350 1.152 0.159 RESID 327 (C): -0.974 -0.114 ----- 0.581 0.995 0.530 RESID 328 (D): -5.492 -0.160 ----- -0.297 0.854 -0.298 RESID 329 (D): -1.087 -0.205 ----- 1.772 -2.106 0.285 RESID 330 (D): ----- ----- ----- 0.520 -2.193 ----- RESID 331 (S): -3.426 0.202 ----- -1.046 0.413 -0.625 RESID 332 (E): 1.104 0.242 ----- -1.487 0.544 -0.025 RESID 333 (T): 4.088 -0.008 ----- -0.770 0.506 0.571 RESID 334 (S): -1.615 -0.491 ----- 2.165 0.883 0.622 RESID 335 (N): -3.960 0.165 ----- -3.330 -0.056 0.048 RESID 336 (W): 3.020 0.075 ----- -1.377 0.354 -0.290 RESID 337 (I): 2.591 1.072 ----- -1.836 1.730 0.833 RESID 338 (A): 5.816 0.064 ----- -1.449 0.144 0.243 RESID 339 (A): 2.746 0.169 ----- -1.224 0.215 0.212 RESID 340 (N): 2.102 -0.235 ----- -0.072 -0.186 0.507 RESID 341 (T): 0.961 -0.015 ----- 0.312 0.121 0.332 RESID 342 (K): -0.074 -0.117 ----- 1.034 0.598 -0.473 RESID 343 (E): -0.698 -0.316 ----- -0.133 -0.281 -0.602 RESID 344 (C): 1.996 -0.333 ----- -0.824 3.454 0.031 RESID 345 (P): ----- -0.116 ----- -0.452 0.965 ----- RESID 346 (K): 5.592 0.085 ----- 0.349 0.046 1.758 RESID 347 (C): 6.239 0.173 ----- 1.209 3.042 1.001 RESID 348 (H): -0.319 0.232 ----- 0.843 -0.708 0.006 RESID 349 (V): 1.554 0.110 ----- 1.292 -0.820 0.998 RESID 350 (T): -0.277 -0.049 ----- 1.449 2.235 -0.156 RESID 351 (I): -1.466 0.071 ----- 0.273 0.494 0.312 RESID 352 (E): -1.515 0.236 ----- -0.339 0.051 -0.458 RESID 353 (K): 1.288 0.100 ----- 0.687 0.652 -0.404 RESID 354 (D): 2.755 0.066 ----- -0.512 0.050 -0.194 RESID 355 (G): 3.115 ----- ----- 1.133 ----- 0.272 RESID 356 (G): -4.376 ----- ----- 0.369 ----- -0.081 RESID 357 (S): -4.643 -0.514 ----- 0.358 -1.500 -0.175 RESID 358 (N): -2.813 0.165 ----- -0.480 0.572 -0.264 RESID 359 (H): 0.041 -1.293 ----- -2.753 -2.369 -0.328 RESID 360 (M): 4.277 -0.423 ----- -1.691 -5.563 0.212 RESID 361 (V): 2.615 -0.100 ----- 0.316 0.010 -0.366 RESID 362 (C): 4.792 -0.491 ----- 1.950 2.559 0.671 RESID 363 (R): -1.914 -0.014 ----- 0.032 0.277 -0.824 RESID 364 (N): 4.390 0.089 ----- -0.152 -0.935 1.804 RESID 365 (Q): 4.197 -0.167 ----- 0.236 0.202 0.672 RESID 366 (N): -1.398 0.009 ----- -0.762 -0.842 -0.196 RESID 367 (C): 6.017 -0.330 ----- 1.604 2.599 0.295 RESID 368 (K): -9.456 0.107 ----- 0.737 -0.011 -0.345 RESID 369 (A): 4.183 -0.186 ----- 2.333 -0.741 1.513 RESID 370 (E): -4.633 0.348 ----- -1.056 0.501 -0.074 RESID 371 (F): 3.637 0.228 ----- -0.029 0.227 0.107 RESID 372 (C): 3.169 0.546 ----- -1.628 4.760 -0.073 RESID 373 (W): 1.772 -0.291 ----- 0.240 1.772 0.830 RESID 374 (V): 0.436 -0.234 ----- 0.418 0.995 1.289 RESID 375 (C): 3.155 0.257 ----- 0.806 3.979 0.452 RESID 376 (L): 0.155 0.016 ----- 1.667 -0.900 0.655 RESID 377 (G): 4.820 ----- ----- -0.129 ----- 1.640 RESID 378 (P): ----- 0.260 ----- 0.079 -0.616 ----- RESID 379 (W): 3.600 -0.267 ----- 0.247 1.384 -0.053 RESID 380 (E): -3.002 -0.084 ----- 2.985 0.229 1.113 RESID 381 (P): ----- 0.036 ----- 1.186 -0.007 ----- RESID 382 (H): -0.428 -1.114 ----- 0.975 -4.887 0.728 RESID 383 (G): -1.229 ----- ----- -1.373 ----- -0.537 RESID 384 (S): -2.122 -0.129 ----- 0.051 -0.712 -0.604 RESID 385 (A): 2.143 -0.093 ----- 1.933 -2.505 1.088 RESID 386 (W): -5.356 -0.662 ----- 0.714 -0.903 -1.060 RESID 387 (Y): -1.978 -0.015 ----- -0.333 1.075 -1.575 RESID 388 (N): 9.399 0.051 ----- -0.153 0.522 -0.057 RESID 389 (C): 5.214 -0.176 ----- 1.572 4.518 -0.380 RESID 390 (N): 0.109 -0.168 ----- 1.411 -1.028 0.255 RESID 391 (R): 3.055 0.056 ----- 0.031 0.319 -0.081 RESID 392 (Y): 0.417 -0.007 ----- -0.756 0.224 0.330 RESID 393 (N): 3.902 -0.074 ----- -0.141 0.265 0.518 RESID 394 (E): 2.868 ----- ----- 1.241 -0.848 0.736 RESID 395 (D): 2.045 -0.270 ----- -0.617 -0.160 -0.023 DATA CS_STAT_INFO N RMS: 3.556 ppm Count: 67 Average Difference: -0.935 +/- 3.457 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 73 Average Difference: 0.039 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 72 Average Difference: -0.144 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.730 ppm Count: 68 Average Difference: -0.231 +/- 1.727 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 67 Average Difference: -0.192 +/- 0.657 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.510 -0.048 RESID 324 (S): CB 64.065 64.065 63.217 0.848 RESID 325 (K): N 123.560 123.560 123.916 -0.356 RESID 325 (K): HA 4.519 4.519 4.159 0.360 RESID 325 (K): CA 56.536 56.536 57.156 -0.620 RESID 325 (K): CB 33.117 33.117 32.647 0.470 RESID 325 (K): H 8.444 8.444 8.515 -0.071 RESID 326 (K): N 123.888 123.888 123.095 0.793 RESID 326 (K): HA 4.363 4.363 4.710 -0.347 RESID 326 (K): CA 56.617 56.617 55.373 1.244 RESID 326 (K): CB 33.080 33.080 33.528 -0.448 RESID 326 (K): H 8.516 8.516 8.151 0.365 RESID 327 (C): N 120.545 120.545 123.904 -3.359 RESID 327 (C): HA 4.505 4.505 4.768 -0.263 RESID 327 (C): CA 58.350 58.350 58.096 0.253 RESID 327 (C): CB 28.230 28.230 28.854 -0.624 RESID 327 (C): H 8.464 8.464 9.050 -0.586 RESID 328 (D): N 122.777 122.777 124.627 -1.850 RESID 328 (D): HA 4.534 4.534 4.398 0.136 RESID 328 (D): CA 54.556 54.556 55.714 -1.158 RESID 328 (D): CB 40.982 40.982 41.133 -0.151 RESID 328 (D): H 8.462 8.462 9.003 -0.541 RESID 329 (D): N 120.251 120.251 119.855 0.396 RESID 329 (D): HA 4.627 4.627 4.503 0.124 RESID 329 (D): CA 54.556 54.556 56.015 -1.459 RESID 329 (D): CB 41.265 41.265 41.197 0.068 RESID 329 (D): H 8.175 8.175 8.633 -0.458 RESID 330 (D): CA 54.544 54.544 53.763 0.781 RESID 330 (D): CB 40.862 40.862 41.956 -1.093 RESID 331 (S): N 116.113 116.113 114.234 1.879 RESID 331 (S): HA 4.369 4.369 4.622 -0.253 RESID 331 (S): CA 59.415 59.415 58.492 0.923 RESID 331 (S): CB 63.815 63.815 63.450 0.365 RESID 331 (S): H 8.306 8.306 8.626 -0.320 RESID 332 (E): N 122.479 122.479 122.415 0.064 RESID 332 (E): HA 4.348 4.348 4.189 0.159 RESID 332 (E): CA 57.103 57.103 58.607 -1.504 RESID 332 (E): CB 30.020 30.020 29.659 0.361 RESID 332 (E): H 8.452 8.452 7.942 0.510 RESID 333 (T): N 114.075 114.075 111.116 2.959 RESID 333 (T): HA 4.280 4.280 4.310 -0.030 RESID 333 (T): CA 62.585 62.585 63.562 -0.978 RESID 333 (T): CB 69.714 69.714 68.910 0.804 RESID 333 (T): H 8.107 8.107 8.717 -0.610 RESID 334 (S): N 117.720 117.720 119.075 -1.355 RESID 334 (S): HA 4.391 4.391 4.992 -0.601 RESID 334 (S): CA 59.127 59.127 57.346 1.782 RESID 334 (S): CB 63.502 63.502 61.615 1.887 RESID 334 (S): H 8.281 8.281 7.447 0.834 RESID 335 (N): N 120.849 120.849 123.040 -2.191 RESID 335 (N): HA 4.685 4.685 4.565 0.120 RESID 335 (N): CA 53.725 53.725 57.075 -3.350 RESID 335 (N): CB 38.865 38.865 38.954 -0.089 RESID 335 (N): H 8.364 8.364 8.101 0.263 RESID 336 (W): N 121.716 121.716 118.292 3.424 RESID 336 (W): HA 4.600 4.600 4.529 0.071 RESID 336 (W): CA 58.250 58.250 59.493 -1.243 RESID 336 (W): CB 29.442 29.442 29.067 0.375 RESID 336 (W): H 8.071 8.071 8.526 -0.455 RESID 337 (I): N 122.887 122.887 121.866 1.021 RESID 337 (I): HA 3.966 3.966 3.003 0.963 RESID 337 (I): CA 61.674 61.674 63.901 -2.227 RESID 337 (I): CB 38.805 38.805 36.873 1.932 RESID 337 (I): H 7.920 7.920 7.131 0.789 RESID 338 (A): N 126.913 126.913 121.962 4.951 RESID 338 (A): HA 4.184 4.184 4.110 0.074 RESID 338 (A): CA 53.057 53.057 54.697 -1.640 RESID 338 (A): CB 19.087 19.087 18.391 0.696 RESID 338 (A): H 8.099 8.099 7.820 0.279 RESID 339 (A): N 122.081 122.081 118.969 3.112 RESID 339 (A): HA 4.364 4.364 4.258 0.106 RESID 339 (A): CA 52.892 52.892 53.542 -0.650 RESID 339 (A): CB 19.423 19.423 19.562 -0.139 RESID 339 (A): H 8.119 8.119 7.310 0.809 RESID 340 (N): N 117.397 117.397 117.075 0.322 RESID 340 (N): HA 5.008 5.008 5.342 -0.334 RESID 340 (N): CA 53.423 53.423 53.392 0.032 RESID 340 (N): CB 39.299 39.299 39.331 -0.032 RESID 340 (N): H 8.425 8.425 7.950 0.475 RESID 341 (T): N 111.761 111.761 112.023 -0.262 RESID 341 (T): HA 5.387 5.387 5.432 -0.045 RESID 341 (T): CA 61.310 61.310 61.291 0.020 RESID 341 (T): CB 71.825 71.825 71.262 0.563 RESID 341 (T): H 7.800 7.800 7.519 0.281 RESID 342 (K): N 122.431 122.431 122.543 -0.112 RESID 342 (K): HA 4.542 4.542 4.684 -0.142 RESID 342 (K): CA 55.551 55.551 54.625 0.926 RESID 342 (K): CB 37.098 37.098 36.450 0.648 RESID 342 (K): H 8.764 8.764 9.081 -0.317 RESID 343 (E): N 118.450 118.450 119.322 -0.872 RESID 343 (E): HA 4.626 4.626 5.226 -0.600 RESID 343 (E): CA 54.605 54.605 54.919 -0.314 RESID 343 (E): CB 32.034 32.034 32.686 -0.652 RESID 343 (E): H 7.840 7.840 8.430 -0.590 RESID 344 (C): N 124.814 124.814 122.828 1.986 RESID 344 (C): HA 3.861 3.861 4.073 -0.212 RESID 344 (C): CA 56.215 56.215 57.009 -0.794 RESID 344 (C): CB 31.072 31.072 28.169 2.903 RESID 344 (C): H 8.442 8.442 8.508 -0.066 RESID 345 (P): HA 4.133 4.133 4.282 -0.149 RESID 345 (P): CA 63.482 63.482 63.641 -0.159 RESID 345 (P): CB 32.365 32.365 31.410 0.955 RESID 346 (K): N 121.802 121.802 116.534 5.268 RESID 346 (K): HA 4.339 4.339 4.305 0.034 RESID 346 (K): CA 56.990 56.990 56.977 0.013 RESID 346 (K): CB 33.247 33.247 33.070 0.177 RESID 346 (K): H 9.097 9.097 7.483 1.614 RESID 347 (C): N 119.802 119.802 112.894 6.908 RESID 347 (C): HA 4.843 4.843 4.629 0.214 RESID 347 (C): CA 59.186 59.186 57.904 1.282 RESID 347 (C): CB 31.533 31.533 28.310 3.223 RESID 347 (C): H 8.579 8.579 7.489 1.090 RESID 348 (H): N 116.272 116.272 117.038 -0.766 RESID 348 (H): HA 4.455 4.455 4.293 0.162 RESID 348 (H): CA 57.580 57.580 56.673 0.907 RESID 348 (H): CB 25.861 25.861 26.597 -0.736 RESID 348 (H): H 7.677 7.677 7.663 0.014 RESID 349 (V): N 121.807 121.807 119.857 1.950 RESID 349 (V): HA 4.262 4.262 4.323 -0.061 RESID 349 (V): CA 63.720 63.720 60.985 2.735 RESID 349 (V): CB 32.061 32.061 33.941 -1.880 RESID 349 (V): H 8.419 8.419 7.342 1.077 RESID 350 (T): N 121.010 121.010 123.193 -2.183 RESID 350 (T): HA 4.498 4.498 4.592 -0.094 RESID 350 (T): CA 64.184 64.184 63.132 1.052 RESID 350 (T): CB 69.914 69.914 68.789 1.125 RESID 350 (T): H 8.351 8.351 8.353 -0.002 RESID 351 (I): N 125.134 125.134 127.226 -2.092 RESID 351 (I): HA 4.640 4.640 4.603 0.037 RESID 351 (I): CA 59.764 59.764 59.324 0.440 RESID 351 (I): CB 41.528 41.528 41.982 -0.454 RESID 351 (I): H 9.122 9.122 9.211 -0.089 RESID 352 (E): N 124.856 124.856 126.994 -2.138 RESID 352 (E): HA 5.018 5.018 4.646 0.372 RESID 352 (E): CA 54.444 54.444 55.404 -0.960 RESID 352 (E): CB 32.040 32.040 31.431 0.609 RESID 352 (E): H 8.182 8.182 8.668 -0.486 RESID 353 (K): N 125.146 125.146 122.758 2.388 RESID 353 (K): HA 3.603 3.603 3.176 0.427 RESID 353 (K): CA 56.558 56.558 56.124 0.434 RESID 353 (K): CB 32.862 32.862 32.672 0.190 RESID 353 (K): H 7.979 7.979 7.875 0.104 RESID 354 (D): N 126.881 126.881 124.201 2.680 RESID 354 (D): HA 4.657 4.657 4.426 0.231 RESID 354 (D): CA 53.240 53.240 55.681 -2.441 RESID 354 (D): CB 41.439 41.439 41.498 -0.059 RESID 354 (D): H 8.278 8.278 8.630 -0.352 RESID 355 (G): N 109.705 109.705 104.431 5.274 RESID 355 (G): CA 45.211 45.211 45.498 -0.287 RESID 355 (G): H 8.047 8.047 7.818 0.229 RESID 356 (G): N 107.360 107.360 108.382 -1.022 RESID 356 (G): CA 45.561 45.561 44.525 1.036 RESID 356 (G): H 8.382 8.382 8.444 -0.062 RESID 357 (S): N 114.405 114.405 115.883 -1.478 RESID 357 (S): HA 4.420 4.420 4.329 0.091 RESID 357 (S): CA 57.440 57.440 58.429 -0.989 RESID 357 (S): CB 64.250 64.250 64.182 0.068 RESID 357 (S): H 7.848 7.848 7.964 -0.116 RESID 358 (N): N 119.779 119.779 120.740 -0.961 RESID 358 (N): HA 4.791 4.791 4.647 0.144 RESID 358 (N): CA 54.270 54.270 55.557 -1.287 RESID 358 (N): CB 39.487 39.487 38.794 0.693 RESID 358 (N): H 8.876 8.876 8.754 0.122 RESID 359 (H): N 120.336 120.336 120.586 -0.250 RESID 359 (H): HA 3.345 3.345 4.623 -1.278 RESID 359 (H): CA 53.946 53.946 56.361 -2.415 RESID 359 (H): CB 26.960 26.960 29.460 -2.500 RESID 359 (H): H 7.985 7.985 8.092 -0.107 RESID 360 (M): N 129.038 129.038 124.750 4.288 RESID 360 (M): HA 4.486 4.486 4.596 -0.110 RESID 360 (M): CA 52.448 52.448 53.813 -1.365 RESID 360 (M): CB 30.449 30.449 35.565 -5.116 RESID 360 (M): H 8.736 8.736 8.324 0.412 RESID 361 (V): N 120.803 120.803 119.415 1.388 RESID 361 (V): HA 4.406 4.406 4.324 0.082 RESID 361 (V): CA 60.918 60.918 60.985 -0.067 RESID 361 (V): CB 33.523 33.523 33.085 0.438 RESID 361 (V): H 7.724 7.724 8.100 -0.376 RESID 362 (C): N 130.486 130.486 125.995 4.491 RESID 362 (C): HA 4.061 4.061 4.528 -0.467 RESID 362 (C): CA 61.870 61.870 60.266 1.604 RESID 362 (C): CB 31.457 31.457 28.342 3.115 RESID 362 (C): H 9.336 9.336 8.600 0.736 RESID 363 (R): N 125.072 125.072 127.276 -2.204 RESID 363 (R): HA 4.233 4.233 4.174 0.059 RESID 363 (R): CA 56.645 56.645 56.425 0.220 RESID 363 (R): CB 30.264 30.264 29.871 0.393 RESID 363 (R): H 7.912 7.912 8.763 -0.851 RESID 364 (N): N 124.371 124.371 120.035 4.336 RESID 364 (N): HA 4.760 4.760 4.688 0.072 RESID 364 (N): CA 53.160 53.160 52.985 0.175 RESID 364 (N): CB 38.128 38.128 38.966 -0.838 RESID 364 (N): H 9.468 9.468 7.626 1.842 RESID 365 (Q): N 129.368 129.368 125.265 4.103 RESID 365 (Q): HA 3.982 3.982 4.151 -0.169 RESID 365 (Q): CA 58.109 58.109 57.745 0.364 RESID 365 (Q): CB 28.170 28.170 27.692 0.478 RESID 365 (Q): H 9.428 9.428 8.769 0.659 RESID 366 (N): N 115.099 115.099 116.143 -1.044 RESID 366 (N): HA 4.766 4.766 4.758 0.008 RESID 366 (N): CA 53.479 53.479 54.323 -0.844 RESID 366 (N): CB 38.813 38.813 39.855 -1.042 RESID 366 (N): H 7.977 7.977 8.167 -0.190 RESID 367 (C): N 124.097 124.097 118.000 6.097 RESID 367 (C): HA 4.363 4.363 4.708 -0.345 RESID 367 (C): CA 60.880 60.880 59.356 1.524 RESID 367 (C): CB 32.564 32.564 30.041 2.523 RESID 367 (C): H 8.134 8.134 7.891 0.242 RESID 368 (K): N 109.366 109.366 118.567 -9.201 RESID 368 (K): HA 4.175 4.175 4.178 -0.003 RESID 368 (K): CA 57.874 57.874 57.206 0.668 RESID 368 (K): CB 29.631 29.631 29.694 -0.063 RESID 368 (K): H 7.838 7.838 8.218 -0.380 RESID 369 (A): N 125.636 125.636 121.648 3.988 RESID 369 (A): HA 4.213 4.213 4.473 -0.260 RESID 369 (A): CA 54.250 54.250 52.319 1.931 RESID 369 (A): CB 20.047 20.047 20.608 -0.561 RESID 369 (A): H 8.957 8.957 7.440 1.517 RESID 370 (E): N 117.214 117.214 121.913 -4.699 RESID 370 (E): HA 5.713 5.713 5.149 0.564 RESID 370 (E): CA 54.654 54.654 56.094 -1.440 RESID 370 (E): CB 31.640 31.640 31.161 0.479 RESID 370 (E): H 8.437 8.437 8.691 -0.254 RESID 371 (F): N 122.060 122.060 118.292 3.768 RESID 371 (F): HA 5.586 5.586 5.373 0.213 RESID 371 (F): CA 55.373 55.373 55.577 -0.204 RESID 371 (F): CB 41.679 41.679 41.235 0.444 RESID 371 (F): H 8.689 8.689 8.376 0.313 RESID 372 (C): N 122.420 122.420 119.455 2.965 RESID 372 (C): HA 5.232 5.232 4.938 0.294 RESID 372 (C): CA 56.771 56.771 57.848 -1.077 RESID 372 (C): CB 33.620 33.620 28.944 4.676 RESID 372 (C): H 8.686 8.686 8.647 0.039 RESID 373 (W): N 130.488 130.488 129.040 1.448 RESID 373 (W): HA 4.246 4.246 4.558 -0.312 RESID 373 (W): CA 60.476 60.476 60.034 0.442 RESID 373 (W): CB 31.934 31.934 30.163 1.771 RESID 373 (W): H 9.841 9.841 9.295 0.546 RESID 374 (V): N 117.253 117.253 116.969 0.284 RESID 374 (V): HA 3.480 3.480 3.852 -0.372 RESID 374 (V): CA 66.315 66.315 65.710 0.605 RESID 374 (V): CB 32.890 32.890 32.005 0.885 RESID 374 (V): H 8.979 8.979 7.732 1.247 RESID 375 (C): N 116.139 116.139 112.609 3.530 RESID 375 (C): HA 4.873 4.873 4.780 0.093 RESID 375 (C): CA 58.459 58.459 57.412 1.047 RESID 375 (C): CB 32.060 32.060 28.561 3.499 RESID 375 (C): H 8.136 8.136 7.591 0.545 RESID 376 (L): N 120.432 120.432 121.064 -0.632 RESID 376 (L): HA 4.467 4.467 4.438 0.029 RESID 376 (L): CA 57.196 57.196 55.671 1.525 RESID 376 (L): CB 39.038 39.038 39.878 -0.840 RESID 376 (L): H 8.424 8.424 8.058 0.366 RESID 377 (G): N 111.781 111.781 106.767 5.014 RESID 377 (G): CA 43.562 43.562 43.514 0.048 RESID 377 (G): H 9.332 9.332 7.714 1.618 RESID 378 (P): HA 4.720 4.720 4.450 0.270 RESID 378 (P): CA 62.727 62.727 62.531 0.197 RESID 378 (P): CB 31.920 31.920 32.876 -0.956 RESID 379 (W): N 122.708 122.708 119.326 3.382 RESID 379 (W): HA 4.157 4.157 4.686 -0.529 RESID 379 (W): CA 59.752 59.752 59.802 -0.050 RESID 379 (W): CB 30.060 30.060 28.186 1.875 RESID 379 (W): H 8.143 8.143 8.345 -0.202 RESID 380 (E): N 118.643 118.643 122.044 -3.401 RESID 380 (E): HA 3.880 3.880 4.077 -0.197 RESID 380 (E): CA 62.360 62.360 59.944 2.416 RESID 380 (E): CB 27.640 27.640 26.938 0.702 RESID 380 (E): H 9.078 9.078 8.130 0.948 RESID 381 (P): HA 4.181 4.181 4.308 -0.127 RESID 381 (P): CA 65.126 65.126 65.133 -0.007 RESID 381 (P): CB 30.998 30.998 31.645 -0.647 RESID 382 (H): N 114.442 114.442 118.674 -4.232 RESID 382 (H): HA 3.630 3.630 4.364 -0.734 RESID 382 (H): CA 58.814 58.814 58.591 0.223 RESID 382 (H): CB 26.032 26.032 29.932 -3.900 RESID 382 (H): H 7.991 7.991 7.926 0.065 RESID 383 (G): N 107.158 107.158 107.200 -0.042 RESID 383 (G): CA 45.699 45.699 45.036 0.663 RESID 383 (G): H 7.870 7.870 8.444 -0.574 RESID 384 (S): N 116.650 116.650 116.701 -0.051 RESID 384 (S): HA 4.286 4.286 4.398 -0.112 RESID 384 (S): CA 57.759 57.759 58.860 -1.101 RESID 384 (S): CB 63.780 63.780 63.443 0.337 RESID 384 (S): H 7.594 7.594 7.810 -0.216 RESID 385 (A): N 125.612 125.612 123.466 2.146 RESID 385 (A): HA 4.234 4.234 4.152 0.082 RESID 385 (A): CA 53.282 53.282 52.630 0.652 RESID 385 (A): CB 18.298 18.298 18.282 0.016 RESID 385 (A): H 8.366 8.366 7.983 0.383 RESID 386 (W): N 114.748 114.748 124.001 -9.253 RESID 386 (W): HA 4.604 4.604 4.702 -0.098 RESID 386 (W): CA 56.654 56.654 57.958 -1.304 RESID 386 (W): CB 29.116 29.116 30.015 -0.899 RESID 386 (W): H 7.365 7.365 8.336 -0.971 RESID 387 (Y): N 120.590 120.590 119.746 0.844 RESID 387 (Y): HA 4.255 4.255 4.866 -0.611 RESID 387 (Y): CA 58.600 58.600 55.939 2.661 RESID 387 (Y): CB 39.340 39.340 40.455 -1.115 RESID 387 (Y): H 7.320 7.320 8.118 -0.798 RESID 388 (N): N 123.078 123.078 120.797 2.281 RESID 388 (N): HA 4.694 4.694 4.775 -0.081 RESID 388 (N): CA 52.800 52.800 54.608 -1.808 RESID 388 (N): CB 39.700 39.700 38.205 1.496 RESID 388 (N): H 7.625 7.625 8.726 -1.101 RESID 389 (C): N 124.806 124.806 123.727 1.079 RESID 389 (C): HA 4.293 4.293 4.666 -0.373 RESID 389 (C): CA 60.400 60.400 59.076 1.324 RESID 389 (C): CB 29.700 29.700 27.702 1.998 RESID 389 (C): H 8.054 8.054 8.636 -0.582 RESID 390 (N): N 123.811 123.811 118.736 5.075 RESID 390 (N): HA 4.793 4.793 4.461 0.332 RESID 390 (N): CA 53.100 53.100 54.022 -0.922 RESID 390 (N): CB 39.300 39.300 37.417 1.883 RESID 390 (N): H 8.352 8.352 8.292 0.060 RESID 391 (R): N 121.091 121.091 123.471 -2.380 RESID 391 (R): HA 4.248 4.248 4.621 -0.373 RESID 391 (R): CA 56.440 56.440 55.315 1.125 RESID 391 (R): CB 30.650 30.650 32.368 -1.718 RESID 391 (R): H 8.271 8.271 9.047 -0.776 RESID 392 (Y): N 120.924 120.924 119.590 1.334 RESID 392 (Y): HA 4.552 4.552 4.514 0.038 RESID 392 (Y): CA 58.200 58.200 58.237 -0.037 RESID 392 (Y): CB 38.700 38.700 38.695 0.005 RESID 392 (Y): H 8.044 8.044 8.499 -0.455 RESID 393 (N): N 120.939 120.939 116.836 4.103 RESID 393 (N): HA 4.687 4.687 4.664 0.023 RESID 393 (N): CA 53.200 53.200 52.377 0.823 RESID 393 (N): CB 39.200 39.200 38.651 0.549 RESID 393 (N): H 8.193 8.193 7.883 0.310 RESID 394 (E): N 121.261 121.261 119.655 1.606 RESID 394 (E): CA 56.700 56.700 56.450 0.250 RESID 394 (E): CB 30.300 30.300 29.938 0.362 RESID 394 (E): H 8.250 8.250 7.818 0.432 RESID 395 (D): N 121.056 121.056 122.904 -1.848 RESID 395 (D): HA 4.262 4.262 4.552 -0.290 RESID 395 (D): CA 54.400 54.400 54.329 0.071 RESID 395 (D): CB 41.200 41.200 41.151 0.049 RESID 395 (D): H 8.316 8.316 8.318 -0.002 N HA C CA CB H RESID 325 (K): -0.356 0.360 ----- -0.620 0.470 -0.071 RESID 326 (K): 0.793 -0.347 ----- 1.244 -0.448 0.365 RESID 327 (C): -3.359 -0.263 ----- 0.253 -0.624 -0.586 RESID 328 (D): -1.850 0.136 ----- -1.158 -0.151 -0.541 RESID 329 (D): 0.396 0.124 ----- -1.459 0.068 -0.458 RESID 330 (D): ----- ----- ----- 0.781 -1.093 ----- RESID 331 (S): 1.879 -0.253 ----- 0.923 0.365 -0.320 RESID 332 (E): 0.064 0.159 ----- -1.504 0.361 0.510 RESID 333 (T): 2.959 -0.030 ----- -0.978 0.804 -0.610 RESID 334 (S): -1.355 -0.601 ----- 1.782 1.887 0.834 RESID 335 (N): -2.191 0.120 ----- -3.350 -0.089 0.263 RESID 336 (W): 3.424 0.071 ----- -1.243 0.375 -0.455 RESID 337 (I): 1.021 0.963 ----- -2.227 1.932 0.789 RESID 338 (A): 4.951 0.074 ----- -1.640 0.696 0.279 RESID 339 (A): 3.112 0.106 ----- -0.650 -0.139 0.809 RESID 340 (N): 0.322 -0.334 ----- 0.032 -0.032 0.475 RESID 341 (T): -0.262 -0.045 ----- 0.020 0.563 0.281 RESID 342 (K): -0.112 -0.142 ----- 0.926 0.648 -0.317 RESID 343 (E): -0.872 -0.600 ----- -0.314 -0.652 -0.590 RESID 344 (C): 1.986 -0.212 ----- -0.794 2.903 -0.066 RESID 345 (P): ----- -0.149 ----- -0.159 0.955 ----- RESID 346 (K): 5.268 0.034 ----- 0.013 0.177 1.614 RESID 347 (C): 6.908 0.214 ----- 1.282 3.223 1.090 RESID 348 (H): -0.766 0.162 ----- 0.907 -0.736 0.014 RESID 349 (V): 1.950 -0.061 ----- 2.735 -1.880 1.077 RESID 350 (T): -2.183 -0.094 ----- 1.052 1.125 -0.002 RESID 351 (I): -2.092 0.037 ----- 0.440 -0.454 -0.089 RESID 352 (E): -2.138 0.372 ----- -0.960 0.609 -0.486 RESID 353 (K): 2.388 0.427 ----- 0.434 0.190 0.104 RESID 354 (D): 2.680 0.231 ----- -2.441 -0.059 -0.352 RESID 355 (G): 5.274 ----- ----- -0.287 ----- 0.229 RESID 356 (G): -1.022 ----- ----- 1.036 ----- -0.062 RESID 357 (S): -1.478 0.091 ----- -0.989 0.068 -0.116 RESID 358 (N): -0.961 0.144 ----- -1.287 0.693 0.122 RESID 359 (H): -0.250 -1.278 ----- -2.415 -2.500 -0.107 RESID 360 (M): 4.288 -0.110 ----- -1.365 -5.116 0.412 RESID 361 (V): 1.388 0.082 ----- -0.067 0.438 -0.376 RESID 362 (C): 4.491 -0.467 ----- 1.604 3.115 0.736 RESID 363 (R): -2.204 0.059 ----- 0.220 0.393 -0.851 RESID 364 (N): 4.336 0.072 ----- 0.175 -0.838 1.842 RESID 365 (Q): 4.103 -0.169 ----- 0.364 0.478 0.659 RESID 366 (N): -1.044 0.008 ----- -0.844 -1.042 -0.190 RESID 367 (C): 6.097 -0.345 ----- 1.524 2.523 0.242 RESID 368 (K): -9.201 -0.003 ----- 0.668 -0.063 -0.380 RESID 369 (A): 3.988 -0.260 ----- 1.931 -0.561 1.517 RESID 370 (E): -4.699 0.564 ----- -1.440 0.479 -0.254 RESID 371 (F): 3.768 0.213 ----- -0.204 0.444 0.313 RESID 372 (C): 2.965 0.294 ----- -1.077 4.676 0.039 RESID 373 (W): 1.448 -0.312 ----- 0.442 1.771 0.546 RESID 374 (V): 0.284 -0.372 ----- 0.605 0.885 1.247 RESID 375 (C): 3.530 0.093 ----- 1.047 3.499 0.545 RESID 376 (L): -0.632 0.029 ----- 1.525 -0.840 0.366 RESID 377 (G): 5.014 ----- ----- 0.048 ----- 1.618 RESID 378 (P): ----- 0.270 ----- 0.197 -0.956 ----- RESID 379 (W): 3.382 -0.529 ----- -0.050 1.875 -0.202 RESID 380 (E): -3.401 -0.197 ----- 2.416 0.702 0.948 RESID 381 (P): ----- -0.127 ----- -0.007 -0.647 ----- RESID 382 (H): -4.232 -0.734 ----- 0.223 -3.900 0.065 RESID 383 (G): -0.042 ----- ----- 0.663 ----- -0.574 RESID 384 (S): -0.051 -0.112 ----- -1.101 0.337 -0.216 RESID 385 (A): 2.146 0.082 ----- 0.652 0.016 0.383 RESID 386 (W): -9.253 -0.098 ----- -1.304 -0.899 -0.971 RESID 387 (Y): 0.844 -0.611 ----- 2.661 -1.115 -0.798 RESID 388 (N): 2.281 -0.081 ----- -1.808 1.496 -1.101 RESID 389 (C): 1.079 -0.373 ----- 1.324 1.998 -0.582 RESID 390 (N): 5.075 0.332 ----- -0.922 1.883 0.060 RESID 391 (R): -2.380 -0.373 ----- 1.125 -1.718 -0.776 RESID 392 (Y): 1.334 0.038 ----- -0.037 0.005 -0.455 RESID 393 (N): 4.103 0.023 ----- 0.823 0.549 0.310 RESID 394 (E): 1.606 ----- ----- 0.250 0.362 0.432 RESID 395 (D): -1.848 -0.290 ----- 0.071 0.049 -0.002 DATA CS_STAT_INFO N RMS: 3.288 ppm Count: 67 Average Difference: -0.786 +/- 3.216 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 73 Average Difference: 0.071 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 72 Average Difference: 0.005 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.559 ppm Count: 68 Average Difference: -0.300 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 67 Average Difference: -0.122 +/- 0.651 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 57.392 1.070 RESID 324 (S): CB 64.065 64.065 61.964 2.101 RESID 325 (K): N 123.560 123.560 121.056 2.504 RESID 325 (K): HA 4.519 4.519 4.163 0.356 RESID 325 (K): CA 56.536 56.536 56.311 0.225 RESID 325 (K): CB 33.117 33.117 32.513 0.605 RESID 325 (K): H 8.444 8.444 7.037 1.407 RESID 326 (K): N 123.888 123.888 118.667 5.221 RESID 326 (K): HA 4.363 4.363 4.282 0.081 RESID 326 (K): CA 56.617 56.617 56.880 -0.263 RESID 326 (K): CB 33.080 33.080 31.358 1.722 RESID 326 (K): H 8.516 8.516 8.347 0.169 RESID 327 (C): N 120.545 120.545 121.402 -0.857 RESID 327 (C): HA 4.505 4.505 4.734 -0.229 RESID 327 (C): CA 58.350 58.350 57.969 0.381 RESID 327 (C): CB 28.230 28.230 28.504 -0.274 RESID 327 (C): H 8.464 8.464 8.803 -0.339 RESID 328 (D): N 122.777 122.777 122.404 0.373 RESID 328 (D): HA 4.534 4.534 4.561 -0.027 RESID 328 (D): CA 54.556 54.556 55.709 -1.153 RESID 328 (D): CB 40.982 40.982 41.249 -0.267 RESID 328 (D): H 8.462 8.462 8.627 -0.165 RESID 329 (D): N 120.251 120.251 118.914 1.337 RESID 329 (D): HA 4.627 4.627 4.608 0.019 RESID 329 (D): CA 54.556 54.556 54.301 0.255 RESID 329 (D): CB 41.265 41.265 41.108 0.157 RESID 329 (D): H 8.175 8.175 8.097 0.078 RESID 330 (D): CA 54.544 54.544 55.174 -0.630 RESID 330 (D): CB 40.862 40.862 42.013 -1.151 RESID 331 (S): N 116.113 116.113 118.742 -2.629 RESID 331 (S): HA 4.369 4.369 4.597 -0.228 RESID 331 (S): CA 59.415 59.415 58.033 1.382 RESID 331 (S): CB 63.815 63.815 62.630 1.185 RESID 331 (S): H 8.306 8.306 8.699 -0.393 RESID 332 (E): N 122.479 122.479 116.697 5.782 RESID 332 (E): HA 4.348 4.348 3.910 0.438 RESID 332 (E): CA 57.103 57.103 57.763 -0.660 RESID 332 (E): CB 30.020 30.020 26.535 3.485 RESID 332 (E): H 8.452 8.452 8.421 0.031 RESID 333 (T): N 114.075 114.075 107.660 6.415 RESID 333 (T): HA 4.280 4.280 4.512 -0.232 RESID 333 (T): CA 62.585 62.585 61.480 1.105 RESID 333 (T): CB 69.714 69.714 69.647 0.067 RESID 333 (T): H 8.107 8.107 8.175 -0.068 RESID 334 (S): N 117.720 117.720 119.558 -1.838 RESID 334 (S): HA 4.391 4.391 4.566 -0.175 RESID 334 (S): CA 59.127 59.127 58.730 0.397 RESID 334 (S): CB 63.502 63.502 64.653 -1.151 RESID 334 (S): H 8.281 8.281 7.952 0.329 RESID 335 (N): N 120.849 120.849 124.333 -3.484 RESID 335 (N): HA 4.685 4.685 4.502 0.183 RESID 335 (N): CA 53.725 53.725 57.034 -3.309 RESID 335 (N): CB 38.865 38.865 38.686 0.179 RESID 335 (N): H 8.364 8.364 9.163 -0.799 RESID 336 (W): N 121.716 121.716 118.855 2.861 RESID 336 (W): HA 4.600 4.600 4.648 -0.048 RESID 336 (W): CA 58.250 58.250 59.069 -0.819 RESID 336 (W): CB 29.442 29.442 29.355 0.087 RESID 336 (W): H 8.071 8.071 8.395 -0.324 RESID 337 (I): N 122.887 122.887 122.057 0.830 RESID 337 (I): HA 3.966 3.966 2.942 1.024 RESID 337 (I): CA 61.674 61.674 63.032 -1.358 RESID 337 (I): CB 38.805 38.805 36.316 2.489 RESID 337 (I): H 7.920 7.920 7.461 0.459 RESID 338 (A): N 126.913 126.913 122.198 4.715 RESID 338 (A): HA 4.184 4.184 4.241 -0.057 RESID 338 (A): CA 53.057 53.057 54.542 -1.485 RESID 338 (A): CB 19.087 19.087 18.552 0.535 RESID 338 (A): H 8.099 8.099 8.421 -0.322 RESID 339 (A): N 122.081 122.081 121.050 1.031 RESID 339 (A): HA 4.364 4.364 4.201 0.163 RESID 339 (A): CA 52.892 52.892 54.277 -1.385 RESID 339 (A): CB 19.423 19.423 19.304 0.119 RESID 339 (A): H 8.119 8.119 7.800 0.319 RESID 340 (N): N 117.397 117.397 117.129 0.268 RESID 340 (N): HA 5.008 5.008 5.222 -0.214 RESID 340 (N): CA 53.423 53.423 53.863 -0.440 RESID 340 (N): CB 39.299 39.299 38.717 0.582 RESID 340 (N): H 8.425 8.425 8.177 0.248 RESID 341 (T): N 111.761 111.761 110.937 0.824 RESID 341 (T): HA 5.387 5.387 5.573 -0.186 RESID 341 (T): CA 61.310 61.310 60.952 0.358 RESID 341 (T): CB 71.825 71.825 71.632 0.193 RESID 341 (T): H 7.800 7.800 7.457 0.343 RESID 342 (K): N 122.431 122.431 122.682 -0.251 RESID 342 (K): HA 4.542 4.542 4.678 -0.136 RESID 342 (K): CA 55.551 55.551 54.467 1.084 RESID 342 (K): CB 37.098 37.098 36.399 0.699 RESID 342 (K): H 8.764 8.764 9.313 -0.549 RESID 343 (E): N 118.450 118.450 119.085 -0.635 RESID 343 (E): HA 4.626 4.626 4.973 -0.347 RESID 343 (E): CA 54.605 54.605 54.878 -0.273 RESID 343 (E): CB 32.034 32.034 32.669 -0.635 RESID 343 (E): H 7.840 7.840 8.418 -0.578 RESID 344 (C): N 124.814 124.814 123.105 1.709 RESID 344 (C): HA 3.861 3.861 4.046 -0.185 RESID 344 (C): CA 56.215 56.215 57.049 -0.834 RESID 344 (C): CB 31.072 31.072 28.140 2.932 RESID 344 (C): H 8.442 8.442 8.425 0.017 RESID 345 (P): HA 4.133 4.133 4.193 -0.060 RESID 345 (P): CA 63.482 63.482 63.666 -0.184 RESID 345 (P): CB 32.365 32.365 31.287 1.078 RESID 346 (K): N 121.802 121.802 116.878 4.924 RESID 346 (K): HA 4.339 4.339 4.325 0.014 RESID 346 (K): CA 56.990 56.990 57.245 -0.254 RESID 346 (K): CB 33.247 33.247 33.200 0.047 RESID 346 (K): H 9.097 9.097 7.465 1.632 RESID 347 (C): N 119.802 119.802 113.012 6.790 RESID 347 (C): HA 4.843 4.843 4.648 0.195 RESID 347 (C): CA 59.186 59.186 57.784 1.402 RESID 347 (C): CB 31.533 31.533 27.841 3.692 RESID 347 (C): H 8.579 8.579 7.542 1.037 RESID 348 (H): N 116.272 116.272 116.741 -0.469 RESID 348 (H): HA 4.455 4.455 4.304 0.151 RESID 348 (H): CA 57.580 57.580 56.756 0.824 RESID 348 (H): CB 25.861 25.861 26.749 -0.888 RESID 348 (H): H 7.677 7.677 7.597 0.080 RESID 349 (V): N 121.807 121.807 119.595 2.212 RESID 349 (V): HA 4.262 4.262 4.291 -0.029 RESID 349 (V): CA 63.720 63.720 61.439 2.281 RESID 349 (V): CB 32.061 32.061 32.436 -0.375 RESID 349 (V): H 8.419 8.419 7.429 0.990 RESID 350 (T): N 121.010 121.010 120.197 0.813 RESID 350 (T): HA 4.498 4.498 4.715 -0.217 RESID 350 (T): CA 64.184 64.184 62.877 1.307 RESID 350 (T): CB 69.914 69.914 68.953 0.961 RESID 350 (T): H 8.351 8.351 8.654 -0.303 RESID 351 (I): N 125.134 125.134 125.546 -0.412 RESID 351 (I): HA 4.640 4.640 4.724 -0.084 RESID 351 (I): CA 59.764 59.764 59.491 0.273 RESID 351 (I): CB 41.528 41.528 42.325 -0.797 RESID 351 (I): H 9.122 9.122 9.236 -0.114 RESID 352 (E): N 124.856 124.856 125.732 -0.876 RESID 352 (E): HA 5.018 5.018 4.909 0.109 RESID 352 (E): CA 54.444 54.444 54.959 -0.515 RESID 352 (E): CB 32.040 32.040 31.646 0.394 RESID 352 (E): H 8.182 8.182 8.631 -0.449 RESID 353 (K): N 125.146 125.146 122.720 2.426 RESID 353 (K): HA 3.603 3.603 3.304 0.299 RESID 353 (K): CA 56.558 56.558 55.888 0.670 RESID 353 (K): CB 32.862 32.862 32.117 0.745 RESID 353 (K): H 7.979 7.979 8.332 -0.353 RESID 354 (D): N 126.881 126.881 125.781 1.100 RESID 354 (D): HA 4.657 4.657 4.632 0.025 RESID 354 (D): CA 53.240 53.240 54.871 -1.631 RESID 354 (D): CB 41.439 41.439 42.020 -0.581 RESID 354 (D): H 8.278 8.278 8.517 -0.239 RESID 355 (G): N 109.705 109.705 106.454 3.251 RESID 355 (G): CA 45.211 45.211 44.574 0.637 RESID 355 (G): H 8.047 8.047 7.644 0.403 RESID 356 (G): N 107.360 107.360 109.510 -2.150 RESID 356 (G): CA 45.561 45.561 45.349 0.212 RESID 356 (G): H 8.382 8.382 8.379 0.003 RESID 357 (S): N 114.405 114.405 116.945 -2.540 RESID 357 (S): HA 4.420 4.420 4.281 0.139 RESID 357 (S): CA 57.440 57.440 58.300 -0.860 RESID 357 (S): CB 64.250 64.250 63.765 0.485 RESID 357 (S): H 7.848 7.848 7.937 -0.089 RESID 358 (N): N 119.779 119.779 123.761 -3.982 RESID 358 (N): HA 4.791 4.791 4.683 0.108 RESID 358 (N): CA 54.270 54.270 54.592 -0.322 RESID 358 (N): CB 39.487 39.487 39.250 0.237 RESID 358 (N): H 8.876 8.876 8.925 -0.049 RESID 359 (H): N 120.336 120.336 119.898 0.438 RESID 359 (H): HA 3.345 3.345 4.456 -1.111 RESID 359 (H): CA 53.946 53.946 55.437 -1.491 RESID 359 (H): CB 26.960 26.960 28.349 -1.389 RESID 359 (H): H 7.985 7.985 8.410 -0.425 RESID 360 (M): N 129.038 129.038 123.784 5.254 RESID 360 (M): HA 4.486 4.486 4.766 -0.280 RESID 360 (M): CA 52.448 52.448 54.021 -1.573 RESID 360 (M): CB 30.449 30.449 35.421 -4.972 RESID 360 (M): H 8.736 8.736 8.689 0.047 RESID 361 (V): N 120.803 120.803 118.798 2.005 RESID 361 (V): HA 4.406 4.406 4.767 -0.361 RESID 361 (V): CA 60.918 60.918 60.293 0.625 RESID 361 (V): CB 33.523 33.523 33.113 0.410 RESID 361 (V): H 7.724 7.724 8.076 -0.352 RESID 362 (C): N 130.486 130.486 125.670 4.816 RESID 362 (C): HA 4.061 4.061 4.566 -0.505 RESID 362 (C): CA 61.870 61.870 60.129 1.742 RESID 362 (C): CB 31.457 31.457 28.933 2.524 RESID 362 (C): H 9.336 9.336 8.768 0.568 RESID 363 (R): N 125.072 125.072 126.094 -1.022 RESID 363 (R): HA 4.233 4.233 4.236 -0.003 RESID 363 (R): CA 56.645 56.645 56.859 -0.214 RESID 363 (R): CB 30.264 30.264 29.968 0.296 RESID 363 (R): H 7.912 7.912 8.742 -0.830 RESID 364 (N): N 124.371 124.371 120.435 3.936 RESID 364 (N): HA 4.760 4.760 4.656 0.104 RESID 364 (N): CA 53.160 53.160 53.173 -0.013 RESID 364 (N): CB 38.128 38.128 39.232 -1.104 RESID 364 (N): H 9.468 9.468 7.760 1.708 RESID 365 (Q): N 129.368 129.368 125.269 4.099 RESID 365 (Q): HA 3.982 3.982 4.128 -0.146 RESID 365 (Q): CA 58.109 58.109 58.030 0.079 RESID 365 (Q): CB 28.170 28.170 27.911 0.259 RESID 365 (Q): H 9.428 9.428 8.767 0.661 RESID 366 (N): N 115.099 115.099 116.373 -1.274 RESID 366 (N): HA 4.766 4.766 4.739 0.027 RESID 366 (N): CA 53.479 53.479 54.402 -0.923 RESID 366 (N): CB 38.813 38.813 39.715 -0.902 RESID 366 (N): H 7.977 7.977 8.177 -0.200 RESID 367 (C): N 124.097 124.097 118.082 6.015 RESID 367 (C): HA 4.363 4.363 4.730 -0.367 RESID 367 (C): CA 60.880 60.880 59.076 1.804 RESID 367 (C): CB 32.564 32.564 30.072 2.492 RESID 367 (C): H 8.134 8.134 7.817 0.317 RESID 368 (K): N 109.366 109.366 118.857 -9.491 RESID 368 (K): HA 4.175 4.175 4.089 0.086 RESID 368 (K): CA 57.874 57.874 57.038 0.836 RESID 368 (K): CB 29.631 29.631 29.449 0.182 RESID 368 (K): H 7.838 7.838 8.137 -0.299 RESID 369 (A): N 125.636 125.636 121.988 3.648 RESID 369 (A): HA 4.213 4.213 4.363 -0.150 RESID 369 (A): CA 54.250 54.250 52.226 2.024 RESID 369 (A): CB 20.047 20.047 20.909 -0.862 RESID 369 (A): H 8.957 8.957 7.700 1.257 RESID 370 (E): N 117.214 117.214 119.276 -2.062 RESID 370 (E): HA 5.713 5.713 5.661 0.052 RESID 370 (E): CA 54.654 54.654 55.531 -0.877 RESID 370 (E): CB 31.640 31.640 31.451 0.189 RESID 370 (E): H 8.437 8.437 8.762 -0.325 RESID 371 (F): N 122.060 122.060 118.859 3.201 RESID 371 (F): HA 5.586 5.586 5.673 -0.087 RESID 371 (F): CA 55.373 55.373 55.545 -0.172 RESID 371 (F): CB 41.679 41.679 41.513 0.166 RESID 371 (F): H 8.689 8.689 8.585 0.104 RESID 372 (C): N 122.420 122.420 118.983 3.437 RESID 372 (C): HA 5.232 5.232 4.896 0.336 RESID 372 (C): CA 56.771 56.771 58.169 -1.398 RESID 372 (C): CB 33.620 33.620 29.980 3.640 RESID 372 (C): H 8.686 8.686 8.791 -0.105 RESID 373 (W): N 130.488 130.488 127.310 3.178 RESID 373 (W): HA 4.246 4.246 4.676 -0.430 RESID 373 (W): CA 60.476 60.476 60.053 0.423 RESID 373 (W): CB 31.934 31.934 30.779 1.155 RESID 373 (W): H 9.841 9.841 8.874 0.967 RESID 374 (V): N 117.253 117.253 114.001 3.252 RESID 374 (V): HA 3.480 3.480 4.151 -0.671 RESID 374 (V): CA 66.315 66.315 64.804 1.511 RESID 374 (V): CB 32.890 32.890 31.838 1.052 RESID 374 (V): H 8.979 8.979 7.728 1.251 RESID 375 (C): N 116.139 116.139 114.967 1.172 RESID 375 (C): HA 4.873 4.873 4.670 0.203 RESID 375 (C): CA 58.459 58.459 58.135 0.324 RESID 375 (C): CB 32.060 32.060 27.589 4.471 RESID 375 (C): H 8.136 8.136 7.637 0.499 RESID 376 (L): N 120.432 120.432 119.918 0.514 RESID 376 (L): HA 4.467 4.467 4.587 -0.120 RESID 376 (L): CA 57.196 57.196 55.403 1.793 RESID 376 (L): CB 39.038 39.038 40.436 -1.398 RESID 376 (L): H 8.424 8.424 7.839 0.585 RESID 377 (G): N 111.781 111.781 106.830 4.951 RESID 377 (G): CA 43.562 43.562 43.586 -0.024 RESID 377 (G): H 9.332 9.332 7.691 1.641 RESID 378 (P): HA 4.720 4.720 4.372 0.348 RESID 378 (P): CA 62.727 62.727 62.521 0.206 RESID 378 (P): CB 31.920 31.920 32.636 -0.717 RESID 379 (W): N 122.708 122.708 118.680 4.028 RESID 379 (W): HA 4.157 4.157 4.356 -0.199 RESID 379 (W): CA 59.752 59.752 58.869 0.883 RESID 379 (W): CB 30.060 30.060 28.214 1.846 RESID 379 (W): H 8.143 8.143 8.255 -0.112 RESID 380 (E): N 118.643 118.643 121.761 -3.118 RESID 380 (E): HA 3.880 3.880 4.037 -0.157 RESID 380 (E): CA 62.360 62.360 60.170 2.189 RESID 380 (E): CB 27.640 27.640 27.064 0.576 RESID 380 (E): H 9.078 9.078 8.165 0.913 RESID 381 (P): HA 4.181 4.181 4.114 0.067 RESID 381 (P): CA 65.126 65.126 64.784 0.341 RESID 381 (P): CB 30.998 30.998 31.415 -0.417 RESID 382 (H): N 114.442 114.442 115.922 -1.480 RESID 382 (H): HA 3.630 3.630 4.662 -1.032 RESID 382 (H): CA 58.814 58.814 58.334 0.480 RESID 382 (H): CB 26.032 26.032 30.756 -4.724 RESID 382 (H): H 7.991 7.991 7.879 0.112 RESID 383 (G): N 107.158 107.158 107.828 -0.670 RESID 383 (G): CA 45.699 45.699 45.814 -0.115 RESID 383 (G): H 7.870 7.870 8.371 -0.501 RESID 384 (S): N 116.650 116.650 118.189 -1.539 RESID 384 (S): HA 4.286 4.286 4.445 -0.159 RESID 384 (S): CA 57.759 57.759 59.135 -1.376 RESID 384 (S): CB 63.780 63.780 63.700 0.080 RESID 384 (S): H 7.594 7.594 8.514 -0.920 RESID 385 (A): N 125.612 125.612 125.192 0.420 RESID 385 (A): HA 4.234 4.234 4.583 -0.349 RESID 385 (A): CA 53.282 53.282 51.309 1.973 RESID 385 (A): CB 18.298 18.298 18.748 -0.450 RESID 385 (A): H 8.366 8.366 7.839 0.527 RESID 386 (W): N 114.748 114.748 124.907 -10.159 RESID 386 (W): HA 4.604 4.604 4.611 -0.007 RESID 386 (W): CA 56.654 56.654 58.028 -1.374 RESID 386 (W): CB 29.116 29.116 30.078 -0.962 RESID 386 (W): H 7.365 7.365 8.391 -1.026 RESID 387 (Y): N 120.590 120.590 117.021 3.569 RESID 387 (Y): HA 4.255 4.255 4.840 -0.585 RESID 387 (Y): CA 58.600 58.600 55.458 3.142 RESID 387 (Y): CB 39.340 39.340 40.946 -1.605 RESID 387 (Y): H 7.320 7.320 8.071 -0.751 RESID 388 (N): N 123.078 123.078 118.725 4.353 RESID 388 (N): HA 4.694 4.694 4.434 0.260 RESID 388 (N): CA 52.800 52.800 53.984 -1.184 RESID 388 (N): CB 39.700 39.700 38.182 1.518 RESID 388 (N): H 7.625 7.625 8.820 -1.195 RESID 389 (C): N 124.806 124.806 125.862 -1.056 RESID 389 (C): HA 4.293 4.293 4.608 -0.315 RESID 389 (C): CA 60.400 60.400 57.687 2.713 RESID 389 (C): CB 29.700 29.700 25.102 4.598 RESID 389 (C): H 8.054 8.054 8.717 -0.663 RESID 390 (N): N 123.811 123.811 117.594 6.217 RESID 390 (N): HA 4.793 4.793 4.458 0.335 RESID 390 (N): CA 53.100 53.100 54.519 -1.419 RESID 390 (N): CB 39.300 39.300 38.200 1.101 RESID 390 (N): H 8.352 8.352 8.651 -0.299 RESID 391 (R): N 121.091 121.091 118.700 2.391 RESID 391 (R): HA 4.248 4.248 4.677 -0.429 RESID 391 (R): CA 56.440 56.440 55.303 1.137 RESID 391 (R): CB 30.650 30.650 32.329 -1.679 RESID 391 (R): H 8.271 8.271 7.857 0.414 RESID 392 (Y): N 120.924 120.924 116.100 4.824 RESID 392 (Y): HA 4.552 4.552 4.745 -0.193 RESID 392 (Y): CA 58.200 58.200 56.559 1.641 RESID 392 (Y): CB 38.700 38.700 39.071 -0.371 RESID 392 (Y): H 8.044 8.044 7.886 0.158 RESID 393 (N): N 120.939 120.939 118.518 2.421 RESID 393 (N): HA 4.687 4.687 4.629 0.058 RESID 393 (N): CA 53.200 53.200 53.316 -0.116 RESID 393 (N): CB 39.200 39.200 38.416 0.784 RESID 393 (N): H 8.193 8.193 7.959 0.234 RESID 394 (E): N 121.261 121.261 118.512 2.749 RESID 394 (E): CA 56.700 56.700 56.160 0.540 RESID 394 (E): CB 30.300 30.300 29.957 0.343 RESID 394 (E): H 8.250 8.250 7.812 0.438 RESID 395 (D): N 121.056 121.056 120.189 0.867 RESID 395 (D): HA 4.262 4.262 4.568 -0.306 RESID 395 (D): CA 54.400 54.400 54.069 0.331 RESID 395 (D): CB 41.200 41.200 41.169 0.031 RESID 395 (D): H 8.316 8.316 8.333 -0.017 N HA C CA CB H RESID 325 (K): 2.504 0.356 ----- 0.225 0.605 1.407 RESID 326 (K): 5.221 0.081 ----- -0.263 1.722 0.169 RESID 327 (C): -0.857 -0.229 ----- 0.381 -0.274 -0.339 RESID 328 (D): 0.373 -0.027 ----- -1.153 -0.267 -0.165 RESID 329 (D): 1.337 0.019 ----- 0.255 0.157 0.078 RESID 330 (D): ----- ----- ----- -0.630 -1.151 ----- RESID 331 (S): -2.629 -0.228 ----- 1.382 1.185 -0.393 RESID 332 (E): 5.782 0.438 ----- -0.660 3.485 0.031 RESID 333 (T): 6.415 -0.232 ----- 1.105 0.067 -0.068 RESID 334 (S): -1.838 -0.175 ----- 0.397 -1.151 0.329 RESID 335 (N): -3.484 0.183 ----- -3.309 0.179 -0.799 RESID 336 (W): 2.861 -0.048 ----- -0.819 0.087 -0.324 RESID 337 (I): 0.830 1.024 ----- -1.358 2.489 0.459 RESID 338 (A): 4.715 -0.057 ----- -1.485 0.535 -0.322 RESID 339 (A): 1.031 0.163 ----- -1.385 0.119 0.319 RESID 340 (N): 0.268 -0.214 ----- -0.440 0.582 0.248 RESID 341 (T): 0.824 -0.186 ----- 0.358 0.193 0.343 RESID 342 (K): -0.251 -0.136 ----- 1.084 0.699 -0.549 RESID 343 (E): -0.635 -0.347 ----- -0.273 -0.635 -0.578 RESID 344 (C): 1.709 -0.185 ----- -0.834 2.932 0.017 RESID 345 (P): ----- -0.060 ----- -0.184 1.078 ----- RESID 346 (K): 4.924 0.014 ----- -0.254 0.047 1.632 RESID 347 (C): 6.790 0.195 ----- 1.402 3.692 1.037 RESID 348 (H): -0.469 0.151 ----- 0.824 -0.888 0.080 RESID 349 (V): 2.212 -0.029 ----- 2.281 -0.375 0.990 RESID 350 (T): 0.813 -0.217 ----- 1.307 0.961 -0.303 RESID 351 (I): -0.412 -0.084 ----- 0.273 -0.797 -0.114 RESID 352 (E): -0.876 0.109 ----- -0.515 0.394 -0.449 RESID 353 (K): 2.426 0.299 ----- 0.670 0.745 -0.353 RESID 354 (D): 1.100 0.025 ----- -1.631 -0.581 -0.239 RESID 355 (G): 3.251 ----- ----- 0.637 ----- 0.403 RESID 356 (G): -2.150 ----- ----- 0.212 ----- 0.003 RESID 357 (S): -2.540 0.139 ----- -0.860 0.485 -0.089 RESID 358 (N): -3.982 0.108 ----- -0.322 0.237 -0.049 RESID 359 (H): 0.438 -1.111 ----- -1.491 -1.389 -0.425 RESID 360 (M): 5.254 -0.280 ----- -1.573 -4.972 0.047 RESID 361 (V): 2.005 -0.361 ----- 0.625 0.410 -0.352 RESID 362 (C): 4.816 -0.505 ----- 1.742 2.524 0.568 RESID 363 (R): -1.022 -0.003 ----- -0.214 0.296 -0.830 RESID 364 (N): 3.936 0.104 ----- -0.013 -1.104 1.708 RESID 365 (Q): 4.099 -0.146 ----- 0.079 0.259 0.661 RESID 366 (N): -1.274 0.027 ----- -0.923 -0.902 -0.200 RESID 367 (C): 6.015 -0.367 ----- 1.804 2.492 0.317 RESID 368 (K): -9.491 0.086 ----- 0.836 0.182 -0.299 RESID 369 (A): 3.648 -0.150 ----- 2.024 -0.862 1.257 RESID 370 (E): -2.062 0.052 ----- -0.877 0.189 -0.325 RESID 371 (F): 3.201 -0.087 ----- -0.172 0.166 0.104 RESID 372 (C): 3.437 0.336 ----- -1.398 3.640 -0.105 RESID 373 (W): 3.178 -0.430 ----- 0.423 1.155 0.967 RESID 374 (V): 3.252 -0.671 ----- 1.511 1.052 1.251 RESID 375 (C): 1.172 0.203 ----- 0.324 4.471 0.499 RESID 376 (L): 0.514 -0.120 ----- 1.793 -1.398 0.585 RESID 377 (G): 4.951 ----- ----- -0.024 ----- 1.641 RESID 378 (P): ----- 0.348 ----- 0.206 -0.717 ----- RESID 379 (W): 4.028 -0.199 ----- 0.883 1.846 -0.112 RESID 380 (E): -3.118 -0.157 ----- 2.189 0.576 0.913 RESID 381 (P): ----- 0.067 ----- 0.341 -0.417 ----- RESID 382 (H): -1.480 -1.032 ----- 0.480 -4.724 0.112 RESID 383 (G): -0.670 ----- ----- -0.115 ----- -0.501 RESID 384 (S): -1.539 -0.159 ----- -1.376 0.080 -0.920 RESID 385 (A): 0.420 -0.349 ----- 1.973 -0.450 0.527 RESID 386 (W): -10.159 -0.007 ----- -1.374 -0.962 -1.026 RESID 387 (Y): 3.569 -0.585 ----- 3.142 -1.605 -0.751 RESID 388 (N): 4.353 0.260 ----- -1.184 1.518 -1.195 RESID 389 (C): -1.056 -0.315 ----- 2.713 4.598 -0.663 RESID 390 (N): 6.217 0.335 ----- -1.419 1.101 -0.299 RESID 391 (R): 2.391 -0.429 ----- 1.137 -1.679 0.414 RESID 392 (Y): 4.824 -0.193 ----- 1.641 -0.371 0.158 RESID 393 (N): 2.421 0.058 ----- -0.116 0.784 0.234 RESID 394 (E): 2.749 ----- ----- 0.540 0.343 0.438 RESID 395 (D): 0.867 -0.306 ----- 0.331 0.031 -0.017 DATA CS_STAT_INFO N RMS: 3.547 ppm Count: 67 Average Difference: -1.271 +/- 3.336 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 73 Average Difference: 0.065 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 72 Average Difference: -0.166 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.706 ppm Count: 68 Average Difference: -0.365 +/- 1.679 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 67 Average Difference: -0.101 +/- 0.648 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.510 -0.048 RESID 324 (S): CB 64.065 64.065 63.869 0.196 RESID 325 (K): N 123.560 123.560 123.299 0.261 RESID 325 (K): HA 4.519 4.519 4.230 0.289 RESID 325 (K): CA 56.536 56.536 56.212 0.324 RESID 325 (K): CB 33.117 33.117 32.408 0.709 RESID 325 (K): H 8.444 8.444 7.915 0.529 RESID 326 (K): N 123.888 123.888 124.708 -0.820 RESID 326 (K): HA 4.363 4.363 4.389 -0.026 RESID 326 (K): CA 56.617 56.617 57.891 -1.274 RESID 326 (K): CB 33.080 33.080 32.722 0.358 RESID 326 (K): H 8.516 8.516 8.526 -0.010 RESID 327 (C): N 120.545 120.545 116.114 4.431 RESID 327 (C): HA 4.505 4.505 4.699 -0.194 RESID 327 (C): CA 58.350 58.350 57.478 0.872 RESID 327 (C): CB 28.230 28.230 30.111 -1.881 RESID 327 (C): H 8.464 8.464 7.920 0.544 RESID 328 (D): N 122.777 122.777 120.088 2.689 RESID 328 (D): HA 4.534 4.534 4.551 -0.017 RESID 328 (D): CA 54.556 54.556 55.973 -1.417 RESID 328 (D): CB 40.982 40.982 41.485 -0.503 RESID 328 (D): H 8.462 8.462 8.513 -0.051 RESID 329 (D): N 120.251 120.251 119.833 0.418 RESID 329 (D): HA 4.627 4.627 4.837 -0.210 RESID 329 (D): CA 54.556 54.556 53.574 0.982 RESID 329 (D): CB 41.265 41.265 41.674 -0.409 RESID 329 (D): H 8.175 8.175 8.065 0.110 RESID 330 (D): CA 54.544 54.544 53.126 1.418 RESID 330 (D): CB 40.862 40.862 43.312 -2.450 RESID 331 (S): N 116.113 116.113 113.174 2.939 RESID 331 (S): HA 4.369 4.369 4.489 -0.120 RESID 331 (S): CA 59.415 59.415 57.978 1.437 RESID 331 (S): CB 63.815 63.815 63.480 0.335 RESID 331 (S): H 8.306 8.306 8.304 0.002 RESID 332 (E): N 122.479 122.479 119.961 2.518 RESID 332 (E): HA 4.348 4.348 3.915 0.433 RESID 332 (E): CA 57.103 57.103 58.051 -0.948 RESID 332 (E): CB 30.020 30.020 28.694 1.326 RESID 332 (E): H 8.452 8.452 8.836 -0.384 RESID 333 (T): N 114.075 114.075 115.808 -1.733 RESID 333 (T): HA 4.280 4.280 4.432 -0.152 RESID 333 (T): CA 62.585 62.585 62.297 0.288 RESID 333 (T): CB 69.714 69.714 68.038 1.676 RESID 333 (T): H 8.107 8.107 7.990 0.117 RESID 334 (S): N 117.720 117.720 118.470 -0.750 RESID 334 (S): HA 4.391 4.391 4.744 -0.353 RESID 334 (S): CA 59.127 59.127 57.389 1.738 RESID 334 (S): CB 63.502 63.502 66.485 -2.983 RESID 334 (S): H 8.281 8.281 7.511 0.770 RESID 335 (N): N 120.849 120.849 122.445 -1.596 RESID 335 (N): HA 4.685 4.685 4.610 0.075 RESID 335 (N): CA 53.725 53.725 56.191 -2.466 RESID 335 (N): CB 38.865 38.865 38.749 0.116 RESID 335 (N): H 8.364 8.364 8.843 -0.479 RESID 336 (W): N 121.716 121.716 119.652 2.064 RESID 336 (W): HA 4.600 4.600 4.641 -0.041 RESID 336 (W): CA 58.250 58.250 59.049 -0.799 RESID 336 (W): CB 29.442 29.442 29.237 0.205 RESID 336 (W): H 8.071 8.071 8.319 -0.248 RESID 337 (I): N 122.887 122.887 120.925 1.962 RESID 337 (I): HA 3.966 3.966 2.886 1.080 RESID 337 (I): CA 61.674 61.674 63.834 -2.160 RESID 337 (I): CB 38.805 38.805 36.983 1.822 RESID 337 (I): H 7.920 7.920 7.457 0.463 RESID 338 (A): N 126.913 126.913 121.955 4.958 RESID 338 (A): HA 4.184 4.184 4.161 0.023 RESID 338 (A): CA 53.057 53.057 54.557 -1.500 RESID 338 (A): CB 19.087 19.087 18.441 0.646 RESID 338 (A): H 8.099 8.099 8.027 0.072 RESID 339 (A): N 122.081 122.081 119.164 2.917 RESID 339 (A): HA 4.364 4.364 4.230 0.134 RESID 339 (A): CA 52.892 52.892 53.432 -0.540 RESID 339 (A): CB 19.423 19.423 19.673 -0.250 RESID 339 (A): H 8.119 8.119 7.308 0.811 RESID 340 (N): N 117.397 117.397 116.008 1.389 RESID 340 (N): HA 5.008 5.008 5.218 -0.210 RESID 340 (N): CA 53.423 53.423 53.191 0.232 RESID 340 (N): CB 39.299 39.299 40.104 -0.805 RESID 340 (N): H 8.425 8.425 7.858 0.567 RESID 341 (T): N 111.761 111.761 111.385 0.376 RESID 341 (T): HA 5.387 5.387 5.082 0.305 RESID 341 (T): CA 61.310 61.310 61.352 -0.042 RESID 341 (T): CB 71.825 71.825 70.985 0.840 RESID 341 (T): H 7.800 7.800 7.369 0.431 RESID 342 (K): N 122.431 122.431 122.842 -0.411 RESID 342 (K): HA 4.542 4.542 4.669 -0.127 RESID 342 (K): CA 55.551 55.551 54.581 0.970 RESID 342 (K): CB 37.098 37.098 36.251 0.847 RESID 342 (K): H 8.764 8.764 9.120 -0.356 RESID 343 (E): N 118.450 118.450 119.021 -0.571 RESID 343 (E): HA 4.626 4.626 5.274 -0.648 RESID 343 (E): CA 54.605 54.605 54.882 -0.277 RESID 343 (E): CB 32.034 32.034 32.910 -0.876 RESID 343 (E): H 7.840 7.840 8.482 -0.642 RESID 344 (C): N 124.814 124.814 121.885 2.929 RESID 344 (C): HA 3.861 3.861 4.276 -0.415 RESID 344 (C): CA 56.215 56.215 56.563 -0.348 RESID 344 (C): CB 31.072 31.072 27.855 3.216 RESID 344 (C): H 8.442 8.442 8.492 -0.050 RESID 345 (P): HA 4.133 4.133 4.320 -0.187 RESID 345 (P): CA 63.482 63.482 64.094 -0.612 RESID 345 (P): CB 32.365 32.365 31.123 1.242 RESID 346 (K): N 121.802 121.802 117.858 3.944 RESID 346 (K): HA 4.339 4.339 4.237 0.102 RESID 346 (K): CA 56.990 56.990 56.959 0.031 RESID 346 (K): CB 33.247 33.247 32.981 0.266 RESID 346 (K): H 9.097 9.097 7.502 1.595 RESID 347 (C): N 119.802 119.802 116.357 3.445 RESID 347 (C): HA 4.843 4.843 4.529 0.314 RESID 347 (C): CA 59.186 59.186 57.787 1.399 RESID 347 (C): CB 31.533 31.533 27.918 3.615 RESID 347 (C): H 8.579 8.579 7.729 0.850 RESID 348 (H): N 116.272 116.272 117.358 -1.086 RESID 348 (H): HA 4.455 4.455 4.304 0.151 RESID 348 (H): CA 57.580 57.580 56.738 0.842 RESID 348 (H): CB 25.861 25.861 26.820 -0.959 RESID 348 (H): H 7.677 7.677 7.699 -0.022 RESID 349 (V): N 121.807 121.807 120.614 1.193 RESID 349 (V): HA 4.262 4.262 4.319 -0.057 RESID 349 (V): CA 63.720 63.720 60.682 3.038 RESID 349 (V): CB 32.061 32.061 33.358 -1.297 RESID 349 (V): H 8.419 8.419 7.494 0.925 RESID 350 (T): N 121.010 121.010 122.585 -1.575 RESID 350 (T): HA 4.498 4.498 4.584 -0.086 RESID 350 (T): CA 64.184 64.184 62.628 1.556 RESID 350 (T): CB 69.914 69.914 68.085 1.829 RESID 350 (T): H 8.351 8.351 8.444 -0.093 RESID 351 (I): N 125.134 125.134 126.618 -1.484 RESID 351 (I): HA 4.640 4.640 4.654 -0.014 RESID 351 (I): CA 59.764 59.764 59.528 0.236 RESID 351 (I): CB 41.528 41.528 41.863 -0.335 RESID 351 (I): H 9.122 9.122 9.173 -0.051 RESID 352 (E): N 124.856 124.856 126.073 -1.217 RESID 352 (E): HA 5.018 5.018 4.583 0.435 RESID 352 (E): CA 54.444 54.444 55.191 -0.747 RESID 352 (E): CB 32.040 32.040 31.642 0.398 RESID 352 (E): H 8.182 8.182 8.622 -0.440 RESID 353 (K): N 125.146 125.146 121.288 3.858 RESID 353 (K): HA 3.603 3.603 3.081 0.522 RESID 353 (K): CA 56.558 56.558 55.602 0.955 RESID 353 (K): CB 32.862 32.862 32.203 0.659 RESID 353 (K): H 7.979 7.979 7.730 0.249 RESID 354 (D): N 126.881 126.881 125.910 0.971 RESID 354 (D): HA 4.657 4.657 4.385 0.272 RESID 354 (D): CA 53.240 53.240 55.079 -1.839 RESID 354 (D): CB 41.439 41.439 41.464 -0.025 RESID 354 (D): H 8.278 8.278 8.478 -0.200 RESID 355 (G): N 109.705 109.705 104.473 5.232 RESID 355 (G): CA 45.211 45.211 44.261 0.950 RESID 355 (G): H 8.047 8.047 7.370 0.677 RESID 356 (G): N 107.360 107.360 110.342 -2.982 RESID 356 (G): CA 45.561 45.561 45.595 -0.034 RESID 356 (G): H 8.382 8.382 8.614 -0.232 RESID 357 (S): N 114.405 114.405 118.140 -3.735 RESID 357 (S): HA 4.420 4.420 4.384 0.036 RESID 357 (S): CA 57.440 57.440 57.429 0.011 RESID 357 (S): CB 64.250 64.250 64.228 0.022 RESID 357 (S): H 7.848 7.848 8.385 -0.537 RESID 358 (N): N 119.779 119.779 117.942 1.837 RESID 358 (N): HA 4.791 4.791 4.631 0.160 RESID 358 (N): CA 54.270 54.270 54.569 -0.299 RESID 358 (N): CB 39.487 39.487 38.600 0.887 RESID 358 (N): H 8.876 8.876 8.587 0.289 RESID 359 (H): N 120.336 120.336 119.850 0.486 RESID 359 (H): HA 3.345 3.345 4.609 -1.264 RESID 359 (H): CA 53.946 53.946 55.919 -1.972 RESID 359 (H): CB 26.960 26.960 29.484 -2.524 RESID 359 (H): H 7.985 7.985 8.438 -0.453 RESID 360 (M): N 129.038 129.038 125.316 3.722 RESID 360 (M): HA 4.486 4.486 4.774 -0.288 RESID 360 (M): CA 52.448 52.448 54.317 -1.869 RESID 360 (M): CB 30.449 30.449 35.720 -5.271 RESID 360 (M): H 8.736 8.736 8.309 0.427 RESID 361 (V): N 120.803 120.803 118.336 2.467 RESID 361 (V): HA 4.406 4.406 4.565 -0.159 RESID 361 (V): CA 60.918 60.918 60.324 0.594 RESID 361 (V): CB 33.523 33.523 34.446 -0.923 RESID 361 (V): H 7.724 7.724 8.006 -0.282 RESID 362 (C): N 130.486 130.486 125.089 5.397 RESID 362 (C): HA 4.061 4.061 4.527 -0.466 RESID 362 (C): CA 61.870 61.870 59.970 1.900 RESID 362 (C): CB 31.457 31.457 28.820 2.638 RESID 362 (C): H 9.336 9.336 8.797 0.539 RESID 363 (R): N 125.072 125.072 126.885 -1.813 RESID 363 (R): HA 4.233 4.233 4.197 0.035 RESID 363 (R): CA 56.645 56.645 56.851 -0.206 RESID 363 (R): CB 30.264 30.264 30.067 0.197 RESID 363 (R): H 7.912 7.912 8.782 -0.870 RESID 364 (N): N 124.371 124.371 120.072 4.299 RESID 364 (N): HA 4.760 4.760 4.696 0.064 RESID 364 (N): CA 53.160 53.160 52.985 0.175 RESID 364 (N): CB 38.128 38.128 39.322 -1.194 RESID 364 (N): H 9.468 9.468 7.613 1.855 RESID 365 (Q): N 129.368 129.368 125.838 3.530 RESID 365 (Q): HA 3.982 3.982 4.205 -0.223 RESID 365 (Q): CA 58.109 58.109 57.899 0.210 RESID 365 (Q): CB 28.170 28.170 27.986 0.184 RESID 365 (Q): H 9.428 9.428 8.818 0.610 RESID 366 (N): N 115.099 115.099 116.415 -1.316 RESID 366 (N): HA 4.766 4.766 4.714 0.052 RESID 366 (N): CA 53.479 53.479 54.319 -0.840 RESID 366 (N): CB 38.813 38.813 39.153 -0.340 RESID 366 (N): H 7.977 7.977 8.335 -0.358 RESID 367 (C): N 124.097 124.097 117.752 6.345 RESID 367 (C): HA 4.363 4.363 4.696 -0.333 RESID 367 (C): CA 60.880 60.880 58.949 1.931 RESID 367 (C): CB 32.564 32.564 30.024 2.540 RESID 367 (C): H 8.134 8.134 7.759 0.375 RESID 368 (K): N 109.366 109.366 118.624 -9.258 RESID 368 (K): HA 4.175 4.175 4.141 0.034 RESID 368 (K): CA 57.874 57.874 56.987 0.887 RESID 368 (K): CB 29.631 29.631 29.319 0.312 RESID 368 (K): H 7.838 7.838 8.227 -0.389 RESID 369 (A): N 125.636 125.636 121.871 3.765 RESID 369 (A): HA 4.213 4.213 4.418 -0.205 RESID 369 (A): CA 54.250 54.250 52.065 2.185 RESID 369 (A): CB 20.047 20.047 20.991 -0.944 RESID 369 (A): H 8.957 8.957 7.705 1.252 RESID 370 (E): N 117.214 117.214 118.867 -1.653 RESID 370 (E): HA 5.713 5.713 5.396 0.317 RESID 370 (E): CA 54.654 54.654 55.618 -0.964 RESID 370 (E): CB 31.640 31.640 32.033 -0.393 RESID 370 (E): H 8.437 8.437 8.704 -0.267 RESID 371 (F): N 122.060 122.060 118.334 3.726 RESID 371 (F): HA 5.586 5.586 5.456 0.130 RESID 371 (F): CA 55.373 55.373 55.946 -0.573 RESID 371 (F): CB 41.679 41.679 41.252 0.427 RESID 371 (F): H 8.689 8.689 8.321 0.368 RESID 372 (C): N 122.420 122.420 119.688 2.732 RESID 372 (C): HA 5.232 5.232 4.693 0.539 RESID 372 (C): CA 56.771 56.771 58.373 -1.603 RESID 372 (C): CB 33.620 33.620 28.685 4.935 RESID 372 (C): H 8.686 8.686 8.790 -0.104 RESID 373 (W): N 130.488 130.488 129.228 1.260 RESID 373 (W): HA 4.246 4.246 4.512 -0.266 RESID 373 (W): CA 60.476 60.476 60.371 0.105 RESID 373 (W): CB 31.934 31.934 29.923 2.011 RESID 373 (W): H 9.841 9.841 9.187 0.654 RESID 374 (V): N 117.253 117.253 117.240 0.013 RESID 374 (V): HA 3.480 3.480 3.542 -0.062 RESID 374 (V): CA 66.315 66.315 65.977 0.338 RESID 374 (V): CB 32.890 32.890 32.409 0.481 RESID 374 (V): H 8.979 8.979 7.762 1.217 RESID 375 (C): N 116.139 116.139 112.586 3.553 RESID 375 (C): HA 4.873 4.873 4.771 0.102 RESID 375 (C): CA 58.459 58.459 57.617 0.842 RESID 375 (C): CB 32.060 32.060 28.183 3.877 RESID 375 (C): H 8.136 8.136 7.709 0.427 RESID 376 (L): N 120.432 120.432 120.443 -0.011 RESID 376 (L): HA 4.467 4.467 4.487 -0.020 RESID 376 (L): CA 57.196 57.196 55.515 1.681 RESID 376 (L): CB 39.038 39.038 39.584 -0.546 RESID 376 (L): H 8.424 8.424 7.979 0.445 RESID 377 (G): N 111.781 111.781 105.760 6.021 RESID 377 (G): CA 43.562 43.562 43.802 -0.240 RESID 377 (G): H 9.332 9.332 7.625 1.707 RESID 378 (P): HA 4.720 4.720 4.388 0.332 RESID 378 (P): CA 62.727 62.727 62.358 0.369 RESID 378 (P): CB 31.920 31.920 32.683 -0.763 RESID 379 (W): N 122.708 122.708 119.340 3.368 RESID 379 (W): HA 4.157 4.157 4.251 -0.094 RESID 379 (W): CA 59.752 59.752 59.157 0.595 RESID 379 (W): CB 30.060 30.060 28.619 1.441 RESID 379 (W): H 8.143 8.143 8.231 -0.088 RESID 380 (E): N 118.643 118.643 121.523 -2.880 RESID 380 (E): HA 3.880 3.880 4.064 -0.184 RESID 380 (E): CA 62.360 62.360 59.378 2.982 RESID 380 (E): CB 27.640 27.640 27.751 -0.111 RESID 380 (E): H 9.078 9.078 7.949 1.129 RESID 381 (P): HA 4.181 4.181 4.086 0.095 RESID 381 (P): CA 65.126 65.126 64.044 1.082 RESID 381 (P): CB 30.998 30.998 31.249 -0.251 RESID 382 (H): N 114.442 114.442 114.216 0.226 RESID 382 (H): HA 3.630 3.630 4.729 -1.099 RESID 382 (H): CA 58.814 58.814 54.724 4.090 RESID 382 (H): CB 26.032 26.032 28.783 -2.751 RESID 382 (H): H 7.991 7.991 7.674 0.317 RESID 383 (G): N 107.158 107.158 108.918 -1.760 RESID 383 (G): CA 45.699 45.699 44.304 1.395 RESID 383 (G): H 7.870 7.870 7.319 0.551 RESID 384 (S): N 116.650 116.650 115.740 0.910 RESID 384 (S): HA 4.286 4.286 4.175 0.111 RESID 384 (S): CA 57.759 57.759 60.112 -2.353 RESID 384 (S): CB 63.780 63.780 62.941 0.839 RESID 384 (S): H 7.594 7.594 8.348 -0.754 RESID 385 (A): N 125.612 125.612 124.203 1.409 RESID 385 (A): HA 4.234 4.234 4.494 -0.260 RESID 385 (A): CA 53.282 53.282 51.352 1.930 RESID 385 (A): CB 18.298 18.298 18.617 -0.319 RESID 385 (A): H 8.366 8.366 7.762 0.604 RESID 386 (W): N 114.748 114.748 125.449 -10.701 RESID 386 (W): HA 4.604 4.604 4.590 0.014 RESID 386 (W): CA 56.654 56.654 57.533 -0.879 RESID 386 (W): CB 29.116 29.116 29.652 -0.536 RESID 386 (W): H 7.365 7.365 8.470 -1.105 RESID 387 (Y): N 120.590 120.590 123.789 -3.199 RESID 387 (Y): HA 4.255 4.255 4.673 -0.418 RESID 387 (Y): CA 58.600 58.600 55.988 2.612 RESID 387 (Y): CB 39.340 39.340 39.229 0.111 RESID 387 (Y): H 7.320 7.320 8.558 -1.238 RESID 388 (N): N 123.078 123.078 119.967 3.111 RESID 388 (N): HA 4.694 4.694 4.542 0.152 RESID 388 (N): CA 52.800 52.800 54.165 -1.365 RESID 388 (N): CB 39.700 39.700 37.512 2.188 RESID 388 (N): H 7.625 7.625 8.732 -1.107 RESID 389 (C): N 124.806 124.806 120.861 3.945 RESID 389 (C): HA 4.293 4.293 4.265 0.028 RESID 389 (C): CA 60.400 60.400 57.408 2.992 RESID 389 (C): CB 29.700 29.700 27.503 2.197 RESID 389 (C): H 8.054 8.054 8.068 -0.014 RESID 390 (N): N 123.811 123.811 119.567 4.244 RESID 390 (N): HA 4.793 4.793 4.404 0.389 RESID 390 (N): CA 53.100 53.100 54.392 -1.292 RESID 390 (N): CB 39.300 39.300 38.921 0.379 RESID 390 (N): H 8.352 8.352 8.133 0.219 RESID 391 (R): N 121.091 121.091 124.904 -3.813 RESID 391 (R): HA 4.248 4.248 4.107 0.141 RESID 391 (R): CA 56.440 56.440 56.352 0.088 RESID 391 (R): CB 30.650 30.650 30.159 0.491 RESID 391 (R): H 8.271 8.271 8.089 0.182 RESID 392 (Y): N 120.924 120.924 118.074 2.850 RESID 392 (Y): HA 4.552 4.552 4.710 -0.158 RESID 392 (Y): CA 58.200 58.200 59.143 -0.943 RESID 392 (Y): CB 38.700 38.700 38.154 0.546 RESID 392 (Y): H 8.044 8.044 7.660 0.384 RESID 393 (N): N 120.939 120.939 117.177 3.762 RESID 393 (N): HA 4.687 4.687 4.680 0.007 RESID 393 (N): CA 53.200 53.200 53.516 -0.315 RESID 393 (N): CB 39.200 39.200 38.913 0.287 RESID 393 (N): H 8.193 8.193 7.604 0.589 RESID 394 (E): N 121.261 121.261 118.673 2.588 RESID 394 (E): CA 56.700 56.700 55.730 0.970 RESID 394 (E): CB 30.300 30.300 31.135 -0.835 RESID 394 (E): H 8.250 8.250 7.675 0.575 RESID 395 (D): N 121.056 121.056 119.384 1.672 RESID 395 (D): HA 4.262 4.262 4.541 -0.279 RESID 395 (D): CA 54.400 54.400 55.203 -0.802 RESID 395 (D): CB 41.200 41.200 41.601 -0.401 RESID 395 (D): H 8.316 8.316 8.325 -0.009 N HA C CA CB H RESID 325 (K): 0.261 0.289 ----- 0.324 0.709 0.529 RESID 326 (K): -0.820 -0.026 ----- -1.274 0.358 -0.010 RESID 327 (C): 4.431 -0.194 ----- 0.872 -1.881 0.544 RESID 328 (D): 2.689 -0.017 ----- -1.417 -0.503 -0.051 RESID 329 (D): 0.418 -0.210 ----- 0.982 -0.409 0.110 RESID 330 (D): ----- ----- ----- 1.418 -2.450 ----- RESID 331 (S): 2.939 -0.120 ----- 1.437 0.335 0.002 RESID 332 (E): 2.518 0.433 ----- -0.948 1.326 -0.384 RESID 333 (T): -1.733 -0.152 ----- 0.288 1.676 0.117 RESID 334 (S): -0.750 -0.353 ----- 1.738 -2.983 0.770 RESID 335 (N): -1.596 0.075 ----- -2.466 0.116 -0.479 RESID 336 (W): 2.064 -0.041 ----- -0.799 0.205 -0.248 RESID 337 (I): 1.962 1.080 ----- -2.160 1.822 0.463 RESID 338 (A): 4.958 0.023 ----- -1.500 0.646 0.072 RESID 339 (A): 2.917 0.134 ----- -0.540 -0.250 0.811 RESID 340 (N): 1.389 -0.210 ----- 0.232 -0.805 0.567 RESID 341 (T): 0.376 0.305 ----- -0.042 0.840 0.431 RESID 342 (K): -0.411 -0.127 ----- 0.970 0.847 -0.356 RESID 343 (E): -0.571 -0.648 ----- -0.277 -0.876 -0.642 RESID 344 (C): 2.929 -0.415 ----- -0.348 3.216 -0.050 RESID 345 (P): ----- -0.187 ----- -0.612 1.242 ----- RESID 346 (K): 3.944 0.102 ----- 0.031 0.266 1.595 RESID 347 (C): 3.445 0.314 ----- 1.399 3.615 0.850 RESID 348 (H): -1.086 0.151 ----- 0.842 -0.959 -0.022 RESID 349 (V): 1.193 -0.057 ----- 3.038 -1.297 0.925 RESID 350 (T): -1.575 -0.086 ----- 1.556 1.829 -0.093 RESID 351 (I): -1.484 -0.014 ----- 0.236 -0.335 -0.051 RESID 352 (E): -1.217 0.435 ----- -0.747 0.398 -0.440 RESID 353 (K): 3.858 0.522 ----- 0.955 0.659 0.249 RESID 354 (D): 0.971 0.272 ----- -1.839 -0.025 -0.200 RESID 355 (G): 5.232 ----- ----- 0.950 ----- 0.677 RESID 356 (G): -2.982 ----- ----- -0.034 ----- -0.232 RESID 357 (S): -3.735 0.036 ----- 0.011 0.022 -0.537 RESID 358 (N): 1.837 0.160 ----- -0.299 0.887 0.289 RESID 359 (H): 0.486 -1.264 ----- -1.972 -2.524 -0.453 RESID 360 (M): 3.722 -0.288 ----- -1.869 -5.271 0.427 RESID 361 (V): 2.467 -0.159 ----- 0.594 -0.923 -0.282 RESID 362 (C): 5.397 -0.466 ----- 1.900 2.638 0.539 RESID 363 (R): -1.813 0.035 ----- -0.206 0.197 -0.870 RESID 364 (N): 4.299 0.064 ----- 0.175 -1.194 1.855 RESID 365 (Q): 3.530 -0.223 ----- 0.210 0.184 0.610 RESID 366 (N): -1.316 0.052 ----- -0.840 -0.340 -0.358 RESID 367 (C): 6.345 -0.333 ----- 1.931 2.540 0.375 RESID 368 (K): -9.258 0.034 ----- 0.887 0.312 -0.389 RESID 369 (A): 3.765 -0.205 ----- 2.185 -0.944 1.252 RESID 370 (E): -1.653 0.317 ----- -0.964 -0.393 -0.267 RESID 371 (F): 3.726 0.130 ----- -0.573 0.427 0.368 RESID 372 (C): 2.732 0.539 ----- -1.603 4.935 -0.104 RESID 373 (W): 1.260 -0.266 ----- 0.105 2.011 0.654 RESID 374 (V): 0.013 -0.062 ----- 0.338 0.481 1.217 RESID 375 (C): 3.553 0.102 ----- 0.842 3.877 0.427 RESID 376 (L): -0.011 -0.020 ----- 1.681 -0.546 0.445 RESID 377 (G): 6.021 ----- ----- -0.240 ----- 1.707 RESID 378 (P): ----- 0.332 ----- 0.369 -0.763 ----- RESID 379 (W): 3.368 -0.094 ----- 0.595 1.441 -0.088 RESID 380 (E): -2.880 -0.184 ----- 2.982 -0.111 1.129 RESID 381 (P): ----- 0.095 ----- 1.082 -0.251 ----- RESID 382 (H): 0.226 -1.099 ----- 4.090 -2.751 0.317 RESID 383 (G): -1.760 ----- ----- 1.395 ----- 0.551 RESID 384 (S): 0.910 0.111 ----- -2.353 0.839 -0.754 RESID 385 (A): 1.409 -0.260 ----- 1.930 -0.319 0.604 RESID 386 (W): -10.701 0.014 ----- -0.879 -0.536 -1.105 RESID 387 (Y): -3.199 -0.418 ----- 2.612 0.111 -1.238 RESID 388 (N): 3.111 0.152 ----- -1.365 2.188 -1.107 RESID 389 (C): 3.945 0.028 ----- 2.992 2.197 -0.014 RESID 390 (N): 4.244 0.389 ----- -1.292 0.379 0.219 RESID 391 (R): -3.813 0.141 ----- 0.088 0.491 0.182 RESID 392 (Y): 2.850 -0.158 ----- -0.943 0.546 0.384 RESID 393 (N): 3.762 0.007 ----- -0.315 0.287 0.589 RESID 394 (E): 2.588 ----- ----- 0.970 -0.835 0.575 RESID 395 (D): 1.672 -0.279 ----- -0.802 -0.401 -0.009 DATA CS_STAT_INFO N RMS: 3.338 ppm Count: 67 Average Difference: -1.065 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 73 Average Difference: 0.003 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 72 Average Difference: -0.218 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 1.633 ppm Count: 68 Average Difference: -0.241 +/- 1.627 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 67 Average Difference: -0.188 +/- 0.637 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 57.676 0.786 RESID 324 (S): CB 64.065 64.065 65.367 -1.302 RESID 325 (K): N 123.560 123.560 121.713 1.847 RESID 325 (K): HA 4.519 4.519 4.767 -0.248 RESID 325 (K): CA 56.536 56.536 55.595 0.941 RESID 325 (K): CB 33.117 33.117 35.135 -2.018 RESID 325 (K): H 8.444 8.444 8.548 -0.104 RESID 326 (K): N 123.888 123.888 120.879 3.009 RESID 326 (K): HA 4.363 4.363 4.663 -0.300 RESID 326 (K): CA 56.617 56.617 55.373 1.244 RESID 326 (K): CB 33.080 33.080 33.764 -0.683 RESID 326 (K): H 8.516 8.516 8.428 0.088 RESID 327 (C): N 120.545 120.545 122.160 -1.615 RESID 327 (C): HA 4.505 4.505 4.312 0.193 RESID 327 (C): CA 58.350 58.350 59.310 -0.960 RESID 327 (C): CB 28.230 28.230 27.959 0.272 RESID 327 (C): H 8.464 8.464 8.280 0.184 RESID 328 (D): N 122.777 122.777 129.104 -6.327 RESID 328 (D): HA 4.534 4.534 4.722 -0.188 RESID 328 (D): CA 54.556 54.556 53.264 1.292 RESID 328 (D): CB 40.982 40.982 41.093 -0.111 RESID 328 (D): H 8.462 8.462 8.572 -0.110 RESID 329 (D): N 120.251 120.251 124.327 -4.076 RESID 329 (D): HA 4.627 4.627 4.486 0.141 RESID 329 (D): CA 54.556 54.556 54.142 0.414 RESID 329 (D): CB 41.265 41.265 41.658 -0.393 RESID 329 (D): H 8.175 8.175 7.864 0.311 RESID 330 (D): CA 54.544 54.544 54.515 0.029 RESID 330 (D): CB 40.862 40.862 41.546 -0.684 RESID 331 (S): N 116.113 116.113 115.331 0.782 RESID 331 (S): HA 4.369 4.369 4.742 -0.373 RESID 331 (S): CA 59.415 59.415 57.685 1.730 RESID 331 (S): CB 63.815 63.815 63.044 0.771 RESID 331 (S): H 8.306 8.306 8.575 -0.269 RESID 332 (E): N 122.479 122.479 120.198 2.281 RESID 332 (E): HA 4.348 4.348 4.411 -0.063 RESID 332 (E): CA 57.103 57.103 56.877 0.226 RESID 332 (E): CB 30.020 30.020 29.667 0.353 RESID 332 (E): H 8.452 8.452 8.319 0.133 RESID 333 (T): N 114.075 114.075 112.631 1.444 RESID 333 (T): HA 4.280 4.280 4.470 -0.190 RESID 333 (T): CA 62.585 62.585 61.100 1.485 RESID 333 (T): CB 69.714 69.714 67.591 2.123 RESID 333 (T): H 8.107 8.107 8.018 0.089 RESID 334 (S): N 117.720 117.720 116.678 1.042 RESID 334 (S): HA 4.391 4.391 4.341 0.050 RESID 334 (S): CA 59.127 59.127 57.922 1.204 RESID 334 (S): CB 63.502 63.502 62.817 0.685 RESID 334 (S): H 8.281 8.281 7.848 0.433 RESID 335 (N): N 120.849 120.849 122.717 -1.868 RESID 335 (N): HA 4.685 4.685 4.531 0.154 RESID 335 (N): CA 53.725 53.725 56.490 -2.765 RESID 335 (N): CB 38.865 38.865 38.631 0.234 RESID 335 (N): H 8.364 8.364 7.778 0.586 RESID 336 (W): N 121.716 121.716 118.671 3.045 RESID 336 (W): HA 4.600 4.600 4.723 -0.123 RESID 336 (W): CA 58.250 58.250 58.752 -0.502 RESID 336 (W): CB 29.442 29.442 29.700 -0.258 RESID 336 (W): H 8.071 8.071 8.192 -0.121 RESID 337 (I): N 122.887 122.887 121.812 1.075 RESID 337 (I): HA 3.966 3.966 2.798 1.168 RESID 337 (I): CA 61.674 61.674 64.363 -2.689 RESID 337 (I): CB 38.805 38.805 37.108 1.697 RESID 337 (I): H 7.920 7.920 7.339 0.581 RESID 338 (A): N 126.913 126.913 121.974 4.939 RESID 338 (A): HA 4.184 4.184 4.211 -0.027 RESID 338 (A): CA 53.057 53.057 54.674 -1.617 RESID 338 (A): CB 19.087 19.087 18.411 0.676 RESID 338 (A): H 8.099 8.099 8.277 -0.178 RESID 339 (A): N 122.081 122.081 119.390 2.691 RESID 339 (A): HA 4.364 4.364 4.139 0.225 RESID 339 (A): CA 52.892 52.892 54.317 -1.425 RESID 339 (A): CB 19.423 19.423 19.008 0.415 RESID 339 (A): H 8.119 8.119 7.578 0.541 RESID 340 (N): N 117.397 117.397 114.173 3.224 RESID 340 (N): HA 5.008 5.008 5.259 -0.251 RESID 340 (N): CA 53.423 53.423 53.015 0.408 RESID 340 (N): CB 39.299 39.299 39.887 -0.588 RESID 340 (N): H 8.425 8.425 7.821 0.604 RESID 341 (T): N 111.761 111.761 111.612 0.149 RESID 341 (T): HA 5.387 5.387 5.600 -0.213 RESID 341 (T): CA 61.310 61.310 60.914 0.396 RESID 341 (T): CB 71.825 71.825 71.628 0.197 RESID 341 (T): H 7.800 7.800 7.700 0.100 RESID 342 (K): N 122.431 122.431 122.648 -0.217 RESID 342 (K): HA 4.542 4.542 4.674 -0.132 RESID 342 (K): CA 55.551 55.551 54.486 1.065 RESID 342 (K): CB 37.098 37.098 36.449 0.649 RESID 342 (K): H 8.764 8.764 9.180 -0.416 RESID 343 (E): N 118.450 118.450 119.279 -0.829 RESID 343 (E): HA 4.626 4.626 4.855 -0.229 RESID 343 (E): CA 54.605 54.605 54.910 -0.305 RESID 343 (E): CB 32.034 32.034 32.165 -0.131 RESID 343 (E): H 7.840 7.840 8.431 -0.591 RESID 344 (C): N 124.814 124.814 123.678 1.136 RESID 344 (C): HA 3.861 3.861 4.016 -0.155 RESID 344 (C): CA 56.215 56.215 57.439 -1.224 RESID 344 (C): CB 31.072 31.072 27.931 3.141 RESID 344 (C): H 8.442 8.442 8.446 -0.004 RESID 345 (P): HA 4.133 4.133 4.241 -0.108 RESID 345 (P): CA 63.482 63.482 63.614 -0.133 RESID 345 (P): CB 32.365 32.365 31.303 1.062 RESID 346 (K): N 121.802 121.802 116.394 5.408 RESID 346 (K): HA 4.339 4.339 4.266 0.073 RESID 346 (K): CA 56.990 56.990 56.741 0.249 RESID 346 (K): CB 33.247 33.247 33.086 0.161 RESID 346 (K): H 9.097 9.097 7.404 1.693 RESID 347 (C): N 119.802 119.802 113.169 6.633 RESID 347 (C): HA 4.843 4.843 4.638 0.205 RESID 347 (C): CA 59.186 59.186 57.912 1.274 RESID 347 (C): CB 31.533 31.533 28.520 3.013 RESID 347 (C): H 8.579 8.579 7.512 1.067 RESID 348 (H): N 116.272 116.272 116.754 -0.482 RESID 348 (H): HA 4.455 4.455 4.288 0.167 RESID 348 (H): CA 57.580 57.580 56.587 0.994 RESID 348 (H): CB 25.861 25.861 26.675 -0.814 RESID 348 (H): H 7.677 7.677 7.655 0.022 RESID 349 (V): N 121.807 121.807 120.622 1.185 RESID 349 (V): HA 4.262 4.262 4.165 0.097 RESID 349 (V): CA 63.720 63.720 61.738 1.982 RESID 349 (V): CB 32.061 32.061 32.069 -0.008 RESID 349 (V): H 8.419 8.419 7.470 0.949 RESID 350 (T): N 121.010 121.010 124.075 -3.065 RESID 350 (T): HA 4.498 4.498 4.618 -0.120 RESID 350 (T): CA 64.184 64.184 63.827 0.357 RESID 350 (T): CB 69.914 69.914 68.194 1.720 RESID 350 (T): H 8.351 8.351 8.652 -0.301 RESID 351 (I): N 125.134 125.134 127.272 -2.138 RESID 351 (I): HA 4.640 4.640 4.637 0.003 RESID 351 (I): CA 59.764 59.764 59.133 0.631 RESID 351 (I): CB 41.528 41.528 41.651 -0.123 RESID 351 (I): H 9.122 9.122 9.256 -0.134 RESID 352 (E): N 124.856 124.856 127.102 -2.246 RESID 352 (E): HA 5.018 5.018 4.843 0.175 RESID 352 (E): CA 54.444 54.444 55.493 -1.049 RESID 352 (E): CB 32.040 32.040 31.215 0.826 RESID 352 (E): H 8.182 8.182 8.706 -0.524 RESID 353 (K): N 125.146 125.146 124.468 0.678 RESID 353 (K): HA 3.603 3.603 3.270 0.333 RESID 353 (K): CA 56.558 56.558 55.753 0.805 RESID 353 (K): CB 32.862 32.862 32.222 0.640 RESID 353 (K): H 7.979 7.979 8.325 -0.346 RESID 354 (D): N 126.881 126.881 125.747 1.134 RESID 354 (D): HA 4.657 4.657 4.343 0.314 RESID 354 (D): CA 53.240 53.240 55.821 -2.581 RESID 354 (D): CB 41.439 41.439 41.136 0.303 RESID 354 (D): H 8.278 8.278 8.446 -0.168 RESID 355 (G): N 109.705 109.705 105.731 3.974 RESID 355 (G): CA 45.211 45.211 44.729 0.482 RESID 355 (G): H 8.047 8.047 8.103 -0.056 RESID 356 (G): N 107.360 107.360 110.104 -2.744 RESID 356 (G): CA 45.561 45.561 45.004 0.557 RESID 356 (G): H 8.382 8.382 8.726 -0.344 RESID 357 (S): N 114.405 114.405 115.758 -1.353 RESID 357 (S): HA 4.420 4.420 4.578 -0.158 RESID 357 (S): CA 57.440 57.440 57.180 0.260 RESID 357 (S): CB 64.250 64.250 64.780 -0.530 RESID 357 (S): H 7.848 7.848 8.283 -0.435 RESID 358 (N): N 119.779 119.779 120.104 -0.325 RESID 358 (N): HA 4.791 4.791 4.741 0.050 RESID 358 (N): CA 54.270 54.270 54.443 -0.173 RESID 358 (N): CB 39.487 39.487 39.063 0.424 RESID 358 (N): H 8.876 8.876 8.817 0.059 RESID 359 (H): N 120.336 120.336 120.288 0.048 RESID 359 (H): HA 3.345 3.345 4.400 -1.055 RESID 359 (H): CA 53.946 53.946 56.815 -2.869 RESID 359 (H): CB 26.960 26.960 29.256 -2.296 RESID 359 (H): H 7.985 7.985 8.341 -0.356 RESID 360 (M): N 129.038 129.038 124.190 4.848 RESID 360 (M): HA 4.486 4.486 4.884 -0.398 RESID 360 (M): CA 52.448 52.448 53.953 -1.505 RESID 360 (M): CB 30.449 30.449 35.736 -5.287 RESID 360 (M): H 8.736 8.736 8.731 0.005 RESID 361 (V): N 120.803 120.803 119.570 1.233 RESID 361 (V): HA 4.406 4.406 4.732 -0.326 RESID 361 (V): CA 60.918 60.918 61.054 -0.136 RESID 361 (V): CB 33.523 33.523 33.554 -0.031 RESID 361 (V): H 7.724 7.724 8.275 -0.551 RESID 362 (C): N 130.486 130.486 126.448 4.038 RESID 362 (C): HA 4.061 4.061 4.689 -0.628 RESID 362 (C): CA 61.870 61.870 59.648 2.222 RESID 362 (C): CB 31.457 31.457 28.742 2.715 RESID 362 (C): H 9.336 9.336 8.890 0.446 RESID 363 (R): N 125.072 125.072 126.521 -1.449 RESID 363 (R): HA 4.233 4.233 4.272 -0.039 RESID 363 (R): CA 56.645 56.645 57.131 -0.486 RESID 363 (R): CB 30.264 30.264 30.649 -0.385 RESID 363 (R): H 7.912 7.912 8.747 -0.835 RESID 364 (N): N 124.371 124.371 119.942 4.429 RESID 364 (N): HA 4.760 4.760 4.642 0.118 RESID 364 (N): CA 53.160 53.160 53.346 -0.186 RESID 364 (N): CB 38.128 38.128 39.016 -0.888 RESID 364 (N): H 9.468 9.468 7.693 1.775 RESID 365 (Q): N 129.368 129.368 125.145 4.223 RESID 365 (Q): HA 3.982 3.982 4.192 -0.210 RESID 365 (Q): CA 58.109 58.109 57.748 0.361 RESID 365 (Q): CB 28.170 28.170 27.935 0.235 RESID 365 (Q): H 9.428 9.428 8.772 0.656 RESID 366 (N): N 115.099 115.099 116.958 -1.859 RESID 366 (N): HA 4.766 4.766 4.807 -0.041 RESID 366 (N): CA 53.479 53.479 54.254 -0.775 RESID 366 (N): CB 38.813 38.813 39.894 -1.081 RESID 366 (N): H 7.977 7.977 8.321 -0.344 RESID 367 (C): N 124.097 124.097 118.250 5.847 RESID 367 (C): HA 4.363 4.363 4.704 -0.341 RESID 367 (C): CA 60.880 60.880 59.291 1.589 RESID 367 (C): CB 32.564 32.564 29.975 2.589 RESID 367 (C): H 8.134 8.134 7.857 0.277 RESID 368 (K): N 109.366 109.366 118.736 -9.370 RESID 368 (K): HA 4.175 4.175 4.170 0.005 RESID 368 (K): CA 57.874 57.874 57.019 0.855 RESID 368 (K): CB 29.631 29.631 29.167 0.464 RESID 368 (K): H 7.838 7.838 8.139 -0.301 RESID 369 (A): N 125.636 125.636 122.031 3.605 RESID 369 (A): HA 4.213 4.213 4.421 -0.208 RESID 369 (A): CA 54.250 54.250 51.625 2.625 RESID 369 (A): CB 20.047 20.047 21.137 -1.090 RESID 369 (A): H 8.957 8.957 7.722 1.235 RESID 370 (E): N 117.214 117.214 120.010 -2.796 RESID 370 (E): HA 5.713 5.713 5.533 0.180 RESID 370 (E): CA 54.654 54.654 55.807 -1.153 RESID 370 (E): CB 31.640 31.640 31.294 0.346 RESID 370 (E): H 8.437 8.437 8.610 -0.173 RESID 371 (F): N 122.060 122.060 118.269 3.791 RESID 371 (F): HA 5.586 5.586 5.350 0.236 RESID 371 (F): CA 55.373 55.373 55.692 -0.319 RESID 371 (F): CB 41.679 41.679 41.040 0.639 RESID 371 (F): H 8.689 8.689 8.715 -0.026 RESID 372 (C): N 122.420 122.420 117.672 4.748 RESID 372 (C): HA 5.232 5.232 4.819 0.413 RESID 372 (C): CA 56.771 56.771 57.200 -0.429 RESID 372 (C): CB 33.620 33.620 29.994 3.626 RESID 372 (C): H 8.686 8.686 8.329 0.357 RESID 373 (W): N 130.488 130.488 125.446 5.042 RESID 373 (W): HA 4.246 4.246 4.788 -0.542 RESID 373 (W): CA 60.476 60.476 59.711 0.765 RESID 373 (W): CB 31.934 31.934 30.799 1.135 RESID 373 (W): H 9.841 9.841 8.854 0.987 RESID 374 (V): N 117.253 117.253 113.164 4.089 RESID 374 (V): HA 3.480 3.480 4.325 -0.845 RESID 374 (V): CA 66.315 66.315 64.757 1.558 RESID 374 (V): CB 32.890 32.890 32.678 0.211 RESID 374 (V): H 8.979 8.979 7.767 1.212 RESID 375 (C): N 116.139 116.139 114.038 2.101 RESID 375 (C): HA 4.873 4.873 4.718 0.155 RESID 375 (C): CA 58.459 58.459 57.910 0.549 RESID 375 (C): CB 32.060 32.060 28.686 3.374 RESID 375 (C): H 8.136 8.136 7.648 0.488 RESID 376 (L): N 120.432 120.432 119.828 0.604 RESID 376 (L): HA 4.467 4.467 4.525 -0.058 RESID 376 (L): CA 57.196 57.196 55.382 1.815 RESID 376 (L): CB 39.038 39.038 40.293 -1.255 RESID 376 (L): H 8.424 8.424 7.860 0.564 RESID 377 (G): N 111.781 111.781 106.996 4.785 RESID 377 (G): CA 43.562 43.562 43.839 -0.277 RESID 377 (G): H 9.332 9.332 7.686 1.646 RESID 378 (P): HA 4.720 4.720 4.258 0.463 RESID 378 (P): CA 62.727 62.727 62.511 0.216 RESID 378 (P): CB 31.920 31.920 32.469 -0.549 RESID 379 (W): N 122.708 122.708 119.491 3.217 RESID 379 (W): HA 4.157 4.157 4.209 -0.052 RESID 379 (W): CA 59.752 59.752 60.032 -0.280 RESID 379 (W): CB 30.060 30.060 28.108 1.952 RESID 379 (W): H 8.143 8.143 8.208 -0.065 RESID 380 (E): N 118.643 118.643 121.996 -3.353 RESID 380 (E): HA 3.880 3.880 4.067 -0.187 RESID 380 (E): CA 62.360 62.360 60.580 1.780 RESID 380 (E): CB 27.640 27.640 27.314 0.326 RESID 380 (E): H 9.078 9.078 8.069 1.009 RESID 381 (P): HA 4.181 4.181 4.269 -0.088 RESID 381 (P): CA 65.126 65.126 64.298 0.828 RESID 381 (P): CB 30.998 30.998 30.693 0.305 RESID 382 (H): N 114.442 114.442 116.244 -1.802 RESID 382 (H): HA 3.630 3.630 4.791 -1.161 RESID 382 (H): CA 58.814 58.814 56.685 2.128 RESID 382 (H): CB 26.032 26.032 31.132 -5.100 RESID 382 (H): H 7.991 7.991 7.439 0.552 RESID 383 (G): N 107.158 107.158 108.381 -1.223 RESID 383 (G): CA 45.699 45.699 45.966 -0.267 RESID 383 (G): H 7.870 7.870 8.398 -0.528 RESID 384 (S): N 116.650 116.650 117.920 -1.270 RESID 384 (S): HA 4.286 4.286 4.270 0.016 RESID 384 (S): CA 57.759 57.759 60.529 -2.770 RESID 384 (S): CB 63.780 63.780 63.510 0.271 RESID 384 (S): H 7.594 7.594 7.751 -0.157 RESID 385 (A): N 125.612 125.612 120.712 4.900 RESID 385 (A): HA 4.234 4.234 4.453 -0.219 RESID 385 (A): CA 53.282 53.282 51.625 1.657 RESID 385 (A): CB 18.298 18.298 20.595 -2.297 RESID 385 (A): H 8.366 8.366 7.333 1.033 RESID 386 (W): N 114.748 114.748 122.219 -7.471 RESID 386 (W): HA 4.604 4.604 4.740 -0.136 RESID 386 (W): CA 56.654 56.654 57.020 -0.366 RESID 386 (W): CB 29.116 29.116 29.932 -0.816 RESID 386 (W): H 7.365 7.365 8.630 -1.265 RESID 387 (Y): N 120.590 120.590 125.113 -4.523 RESID 387 (Y): HA 4.255 4.255 4.798 -0.543 RESID 387 (Y): CA 58.600 58.600 55.800 2.800 RESID 387 (Y): CB 39.340 39.340 39.321 0.019 RESID 387 (Y): H 7.320 7.320 8.564 -1.244 RESID 388 (N): N 123.078 123.078 119.979 3.099 RESID 388 (N): HA 4.694 4.694 4.617 0.077 RESID 388 (N): CA 52.800 52.800 53.917 -1.117 RESID 388 (N): CB 39.700 39.700 37.259 2.441 RESID 388 (N): H 7.625 7.625 8.651 -1.026 RESID 389 (C): N 124.806 124.806 123.243 1.563 RESID 389 (C): HA 4.293 4.293 4.337 -0.044 RESID 389 (C): CA 60.400 60.400 58.554 1.846 RESID 389 (C): CB 29.700 29.700 25.389 4.311 RESID 389 (C): H 8.054 8.054 8.124 -0.070 RESID 390 (N): N 123.811 123.811 124.243 -0.432 RESID 390 (N): HA 4.793 4.793 5.026 -0.233 RESID 390 (N): CA 53.100 53.100 52.691 0.409 RESID 390 (N): CB 39.300 39.300 39.584 -0.284 RESID 390 (N): H 8.352 8.352 8.440 -0.088 RESID 391 (R): N 121.091 121.091 120.394 0.697 RESID 391 (R): HA 4.248 4.248 4.502 -0.254 RESID 391 (R): CA 56.440 56.440 54.629 1.811 RESID 391 (R): CB 30.650 30.650 30.973 -0.323 RESID 391 (R): H 8.271 8.271 8.616 -0.345 RESID 392 (Y): N 120.924 120.924 118.651 2.273 RESID 392 (Y): HA 4.552 4.552 4.615 -0.063 RESID 392 (Y): CA 58.200 58.200 58.544 -0.344 RESID 392 (Y): CB 38.700 38.700 38.593 0.107 RESID 392 (Y): H 8.044 8.044 7.632 0.412 RESID 393 (N): N 120.939 120.939 119.088 1.851 RESID 393 (N): HA 4.687 4.687 4.670 0.017 RESID 393 (N): CA 53.200 53.200 53.206 -0.006 RESID 393 (N): CB 39.200 39.200 38.160 1.040 RESID 393 (N): H 8.193 8.193 7.545 0.648 RESID 394 (E): N 121.261 121.261 118.418 2.843 RESID 394 (E): CA 56.700 56.700 55.925 0.775 RESID 394 (E): CB 30.300 30.300 31.078 -0.778 RESID 394 (E): H 8.250 8.250 7.456 0.794 RESID 395 (D): N 121.056 121.056 124.109 -3.053 RESID 395 (D): HA 4.262 4.262 4.507 -0.245 RESID 395 (D): CA 54.400 54.400 55.382 -0.982 RESID 395 (D): CB 41.200 41.200 41.182 0.018 RESID 395 (D): H 8.316 8.316 8.475 -0.159 N HA C CA CB H RESID 325 (K): 1.847 -0.248 ----- 0.941 -2.018 -0.104 RESID 326 (K): 3.009 -0.300 ----- 1.244 -0.683 0.088 RESID 327 (C): -1.615 0.193 ----- -0.960 0.272 0.184 RESID 328 (D): -6.327 -0.188 ----- 1.292 -0.111 -0.110 RESID 329 (D): -4.076 0.141 ----- 0.414 -0.393 0.311 RESID 330 (D): ----- ----- ----- 0.029 -0.684 ----- RESID 331 (S): 0.782 -0.373 ----- 1.730 0.771 -0.269 RESID 332 (E): 2.281 -0.063 ----- 0.226 0.353 0.133 RESID 333 (T): 1.444 -0.190 ----- 1.485 2.123 0.089 RESID 334 (S): 1.042 0.050 ----- 1.204 0.685 0.433 RESID 335 (N): -1.868 0.154 ----- -2.765 0.234 0.586 RESID 336 (W): 3.045 -0.123 ----- -0.502 -0.258 -0.121 RESID 337 (I): 1.075 1.168 ----- -2.689 1.697 0.581 RESID 338 (A): 4.939 -0.027 ----- -1.617 0.676 -0.178 RESID 339 (A): 2.691 0.225 ----- -1.425 0.415 0.541 RESID 340 (N): 3.224 -0.251 ----- 0.408 -0.588 0.604 RESID 341 (T): 0.149 -0.213 ----- 0.396 0.197 0.100 RESID 342 (K): -0.217 -0.132 ----- 1.065 0.649 -0.416 RESID 343 (E): -0.829 -0.229 ----- -0.305 -0.131 -0.591 RESID 344 (C): 1.136 -0.155 ----- -1.224 3.141 -0.004 RESID 345 (P): ----- -0.108 ----- -0.133 1.062 ----- RESID 346 (K): 5.408 0.073 ----- 0.249 0.161 1.693 RESID 347 (C): 6.633 0.205 ----- 1.274 3.013 1.067 RESID 348 (H): -0.482 0.167 ----- 0.994 -0.814 0.022 RESID 349 (V): 1.185 0.097 ----- 1.982 -0.008 0.949 RESID 350 (T): -3.065 -0.120 ----- 0.357 1.720 -0.301 RESID 351 (I): -2.138 0.003 ----- 0.631 -0.123 -0.134 RESID 352 (E): -2.246 0.175 ----- -1.049 0.826 -0.524 RESID 353 (K): 0.678 0.333 ----- 0.805 0.640 -0.346 RESID 354 (D): 1.134 0.314 ----- -2.581 0.303 -0.168 RESID 355 (G): 3.974 ----- ----- 0.482 ----- -0.056 RESID 356 (G): -2.744 ----- ----- 0.557 ----- -0.344 RESID 357 (S): -1.353 -0.158 ----- 0.260 -0.530 -0.435 RESID 358 (N): -0.325 0.050 ----- -0.173 0.424 0.059 RESID 359 (H): 0.048 -1.055 ----- -2.869 -2.296 -0.356 RESID 360 (M): 4.848 -0.398 ----- -1.505 -5.287 0.005 RESID 361 (V): 1.233 -0.326 ----- -0.136 -0.031 -0.551 RESID 362 (C): 4.038 -0.628 ----- 2.222 2.715 0.446 RESID 363 (R): -1.449 -0.039 ----- -0.486 -0.385 -0.835 RESID 364 (N): 4.429 0.118 ----- -0.186 -0.888 1.775 RESID 365 (Q): 4.223 -0.210 ----- 0.361 0.235 0.656 RESID 366 (N): -1.859 -0.041 ----- -0.775 -1.081 -0.344 RESID 367 (C): 5.847 -0.341 ----- 1.589 2.589 0.277 RESID 368 (K): -9.370 0.005 ----- 0.855 0.464 -0.301 RESID 369 (A): 3.605 -0.208 ----- 2.625 -1.090 1.235 RESID 370 (E): -2.796 0.180 ----- -1.153 0.346 -0.173 RESID 371 (F): 3.791 0.236 ----- -0.319 0.639 -0.026 RESID 372 (C): 4.748 0.413 ----- -0.429 3.626 0.357 RESID 373 (W): 5.042 -0.542 ----- 0.765 1.135 0.987 RESID 374 (V): 4.089 -0.845 ----- 1.558 0.211 1.212 RESID 375 (C): 2.101 0.155 ----- 0.549 3.374 0.488 RESID 376 (L): 0.604 -0.058 ----- 1.815 -1.255 0.564 RESID 377 (G): 4.785 ----- ----- -0.277 ----- 1.646 RESID 378 (P): ----- 0.463 ----- 0.216 -0.549 ----- RESID 379 (W): 3.217 -0.052 ----- -0.280 1.952 -0.065 RESID 380 (E): -3.353 -0.187 ----- 1.780 0.326 1.009 RESID 381 (P): ----- -0.088 ----- 0.828 0.305 ----- RESID 382 (H): -1.802 -1.161 ----- 2.128 -5.100 0.552 RESID 383 (G): -1.223 ----- ----- -0.267 ----- -0.528 RESID 384 (S): -1.270 0.016 ----- -2.770 0.271 -0.157 RESID 385 (A): 4.900 -0.219 ----- 1.657 -2.297 1.033 RESID 386 (W): -7.471 -0.136 ----- -0.366 -0.816 -1.265 RESID 387 (Y): -4.523 -0.543 ----- 2.800 0.019 -1.244 RESID 388 (N): 3.099 0.077 ----- -1.117 2.441 -1.026 RESID 389 (C): 1.563 -0.044 ----- 1.846 4.311 -0.070 RESID 390 (N): -0.432 -0.233 ----- 0.409 -0.284 -0.088 RESID 391 (R): 0.697 -0.254 ----- 1.811 -0.323 -0.345 RESID 392 (Y): 2.273 -0.063 ----- -0.344 0.107 0.412 RESID 393 (N): 1.851 0.017 ----- -0.006 1.040 0.648 RESID 394 (E): 2.843 ----- ----- 0.775 -0.778 0.794 RESID 395 (D): -3.053 -0.245 ----- -0.982 0.018 -0.159 DATA CS_STAT_INFO N RMS: 3.369 ppm Count: 67 Average Difference: -0.801 +/- 3.297 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 73 Average Difference: 0.079 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 72 Average Difference: -0.218 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 1.645 ppm Count: 68 Average Difference: -0.226 +/- 1.642 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 67 Average Difference: -0.148 +/- 0.646 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.202 0.261 RESID 324 (S): CB 64.065 64.065 64.134 -0.069 RESID 325 (K): N 123.560 123.560 124.336 -0.776 RESID 325 (K): HA 4.519 4.519 4.204 0.315 RESID 325 (K): CA 56.536 56.536 55.696 0.840 RESID 325 (K): CB 33.117 33.117 31.779 1.338 RESID 325 (K): H 8.444 8.444 7.928 0.516 RESID 326 (K): N 123.888 123.888 124.966 -1.078 RESID 326 (K): HA 4.363 4.363 4.003 0.360 RESID 326 (K): CA 56.617 56.617 54.524 2.093 RESID 326 (K): CB 33.080 33.080 30.886 2.194 RESID 326 (K): H 8.516 8.516 8.185 0.331 RESID 327 (C): N 120.545 120.545 123.296 -2.751 RESID 327 (C): HA 4.505 4.505 4.439 0.066 RESID 327 (C): CA 58.350 58.350 59.447 -1.097 RESID 327 (C): CB 28.230 28.230 27.278 0.952 RESID 327 (C): H 8.464 8.464 8.041 0.423 RESID 328 (D): N 122.777 122.777 124.639 -1.862 RESID 328 (D): HA 4.534 4.534 4.854 -0.320 RESID 328 (D): CA 54.556 54.556 55.537 -0.981 RESID 328 (D): CB 40.982 40.982 41.674 -0.692 RESID 328 (D): H 8.462 8.462 8.798 -0.336 RESID 329 (D): N 120.251 120.251 119.025 1.226 RESID 329 (D): HA 4.627 4.627 4.483 0.144 RESID 329 (D): CA 54.556 54.556 54.764 -0.208 RESID 329 (D): CB 41.265 41.265 40.851 0.414 RESID 329 (D): H 8.175 8.175 8.247 -0.072 RESID 330 (D): CA 54.544 54.544 55.269 -0.725 RESID 330 (D): CB 40.862 40.862 39.373 1.489 RESID 331 (S): N 116.113 116.113 117.128 -1.015 RESID 331 (S): HA 4.369 4.369 4.418 -0.049 RESID 331 (S): CA 59.415 59.415 59.231 0.184 RESID 331 (S): CB 63.815 63.815 62.361 1.454 RESID 331 (S): H 8.306 8.306 8.486 -0.180 RESID 332 (E): N 122.479 122.479 119.092 3.387 RESID 332 (E): HA 4.348 4.348 3.999 0.349 RESID 332 (E): CA 57.103 57.103 57.980 -0.877 RESID 332 (E): CB 30.020 30.020 28.701 1.319 RESID 332 (E): H 8.452 8.452 8.544 -0.092 RESID 333 (T): N 114.075 114.075 107.408 6.667 RESID 333 (T): HA 4.280 4.280 4.423 -0.143 RESID 333 (T): CA 62.585 62.585 62.637 -0.052 RESID 333 (T): CB 69.714 69.714 69.356 0.358 RESID 333 (T): H 8.107 8.107 8.350 -0.243 RESID 334 (S): N 117.720 117.720 119.700 -1.980 RESID 334 (S): HA 4.391 4.391 4.927 -0.536 RESID 334 (S): CA 59.127 59.127 57.674 1.453 RESID 334 (S): CB 63.502 63.502 62.018 1.484 RESID 334 (S): H 8.281 8.281 8.086 0.195 RESID 335 (N): N 120.849 120.849 123.511 -2.662 RESID 335 (N): HA 4.685 4.685 4.558 0.127 RESID 335 (N): CA 53.725 53.725 56.637 -2.912 RESID 335 (N): CB 38.865 38.865 38.924 -0.059 RESID 335 (N): H 8.364 8.364 8.363 0.001 RESID 336 (W): N 121.716 121.716 118.599 3.117 RESID 336 (W): HA 4.600 4.600 4.515 0.085 RESID 336 (W): CA 58.250 58.250 59.739 -1.489 RESID 336 (W): CB 29.442 29.442 29.065 0.377 RESID 336 (W): H 8.071 8.071 8.578 -0.507 RESID 337 (I): N 122.887 122.887 120.890 1.997 RESID 337 (I): HA 3.966 3.966 3.040 0.926 RESID 337 (I): CA 61.674 61.674 62.796 -1.122 RESID 337 (I): CB 38.805 38.805 36.167 2.638 RESID 337 (I): H 7.920 7.920 6.941 0.979 RESID 338 (A): N 126.913 126.913 121.566 5.347 RESID 338 (A): HA 4.184 4.184 4.122 0.062 RESID 338 (A): CA 53.057 53.057 54.343 -1.286 RESID 338 (A): CB 19.087 19.087 18.687 0.400 RESID 338 (A): H 8.099 8.099 7.591 0.508 RESID 339 (A): N 122.081 122.081 117.375 4.706 RESID 339 (A): HA 4.364 4.364 4.383 -0.019 RESID 339 (A): CA 52.892 52.892 52.946 -0.054 RESID 339 (A): CB 19.423 19.423 20.398 -0.975 RESID 339 (A): H 8.119 8.119 7.476 0.643 RESID 340 (N): N 117.397 117.397 115.967 1.430 RESID 340 (N): HA 5.008 5.008 5.322 -0.314 RESID 340 (N): CA 53.423 53.423 53.297 0.126 RESID 340 (N): CB 39.299 39.299 41.425 -2.126 RESID 340 (N): H 8.425 8.425 8.018 0.407 RESID 341 (T): N 111.761 111.761 111.286 0.475 RESID 341 (T): HA 5.387 5.387 5.485 -0.098 RESID 341 (T): CA 61.310 61.310 60.712 0.598 RESID 341 (T): CB 71.825 71.825 71.272 0.553 RESID 341 (T): H 7.800 7.800 7.886 -0.086 RESID 342 (K): N 122.431 122.431 122.695 -0.264 RESID 342 (K): HA 4.542 4.542 4.643 -0.101 RESID 342 (K): CA 55.551 55.551 54.500 1.051 RESID 342 (K): CB 37.098 37.098 36.524 0.574 RESID 342 (K): H 8.764 8.764 9.291 -0.527 RESID 343 (E): N 118.450 118.450 118.890 -0.440 RESID 343 (E): HA 4.626 4.626 4.882 -0.256 RESID 343 (E): CA 54.605 54.605 54.924 -0.319 RESID 343 (E): CB 32.034 32.034 32.701 -0.667 RESID 343 (E): H 7.840 7.840 8.395 -0.555 RESID 344 (C): N 124.814 124.814 122.982 1.832 RESID 344 (C): HA 3.861 3.861 4.141 -0.280 RESID 344 (C): CA 56.215 56.215 56.944 -0.730 RESID 344 (C): CB 31.072 31.072 28.051 3.021 RESID 344 (C): H 8.442 8.442 8.340 0.102 RESID 345 (P): HA 4.133 4.133 4.203 -0.070 RESID 345 (P): CA 63.482 63.482 63.611 -0.129 RESID 345 (P): CB 32.365 32.365 31.221 1.144 RESID 346 (K): N 121.802 121.802 116.296 5.506 RESID 346 (K): HA 4.339 4.339 4.295 0.044 RESID 346 (K): CA 56.990 56.990 56.899 0.091 RESID 346 (K): CB 33.247 33.247 33.153 0.094 RESID 346 (K): H 9.097 9.097 7.430 1.667 RESID 347 (C): N 119.802 119.802 113.166 6.636 RESID 347 (C): HA 4.843 4.843 4.649 0.194 RESID 347 (C): CA 59.186 59.186 57.770 1.416 RESID 347 (C): CB 31.533 31.533 28.036 3.497 RESID 347 (C): H 8.579 8.579 7.535 1.044 RESID 348 (H): N 116.272 116.272 116.417 -0.145 RESID 348 (H): HA 4.455 4.455 4.269 0.186 RESID 348 (H): CA 57.580 57.580 56.671 0.909 RESID 348 (H): CB 25.861 25.861 26.698 -0.837 RESID 348 (H): H 7.677 7.677 7.720 -0.043 RESID 349 (V): N 121.807 121.807 120.750 1.057 RESID 349 (V): HA 4.262 4.262 4.140 0.122 RESID 349 (V): CA 63.720 63.720 61.852 1.868 RESID 349 (V): CB 32.061 32.061 31.826 0.235 RESID 349 (V): H 8.419 8.419 7.477 0.942 RESID 350 (T): N 121.010 121.010 124.032 -3.022 RESID 350 (T): HA 4.498 4.498 4.460 0.038 RESID 350 (T): CA 64.184 64.184 63.824 0.360 RESID 350 (T): CB 69.914 69.914 68.053 1.861 RESID 350 (T): H 8.351 8.351 8.664 -0.313 RESID 351 (I): N 125.134 125.134 127.175 -2.041 RESID 351 (I): HA 4.640 4.640 4.641 -0.001 RESID 351 (I): CA 59.764 59.764 59.244 0.520 RESID 351 (I): CB 41.528 41.528 41.824 -0.296 RESID 351 (I): H 9.122 9.122 9.171 -0.049 RESID 352 (E): N 124.856 124.856 126.417 -1.561 RESID 352 (E): HA 5.018 5.018 4.810 0.208 RESID 352 (E): CA 54.444 54.444 55.356 -0.912 RESID 352 (E): CB 32.040 32.040 31.507 0.533 RESID 352 (E): H 8.182 8.182 8.676 -0.494 RESID 353 (K): N 125.146 125.146 121.913 3.233 RESID 353 (K): HA 3.603 3.603 3.190 0.413 RESID 353 (K): CA 56.558 56.558 55.761 0.797 RESID 353 (K): CB 32.862 32.862 32.270 0.592 RESID 353 (K): H 7.979 7.979 8.124 -0.145 RESID 354 (D): N 126.881 126.881 125.624 1.257 RESID 354 (D): HA 4.657 4.657 4.283 0.374 RESID 354 (D): CA 53.240 53.240 55.776 -2.536 RESID 354 (D): CB 41.439 41.439 40.980 0.459 RESID 354 (D): H 8.278 8.278 8.492 -0.214 RESID 355 (G): N 109.705 109.705 106.329 3.376 RESID 355 (G): CA 45.211 45.211 44.953 0.258 RESID 355 (G): H 8.047 8.047 8.186 -0.139 RESID 356 (G): N 107.360 107.360 109.340 -1.980 RESID 356 (G): CA 45.561 45.561 45.077 0.484 RESID 356 (G): H 8.382 8.382 8.026 0.356 RESID 357 (S): N 114.405 114.405 118.192 -3.787 RESID 357 (S): HA 4.420 4.420 4.754 -0.334 RESID 357 (S): CA 57.440 57.440 57.097 0.343 RESID 357 (S): CB 64.250 64.250 66.393 -2.143 RESID 357 (S): H 7.848 7.848 8.872 -1.024 RESID 358 (N): N 119.779 119.779 119.385 0.394 RESID 358 (N): HA 4.791 4.791 4.706 0.085 RESID 358 (N): CA 54.270 54.270 54.173 0.097 RESID 358 (N): CB 39.487 39.487 39.576 -0.089 RESID 358 (N): H 8.876 8.876 8.848 0.028 RESID 359 (H): N 120.336 120.336 119.435 0.901 RESID 359 (H): HA 3.345 3.345 4.554 -1.209 RESID 359 (H): CA 53.946 53.946 55.445 -1.499 RESID 359 (H): CB 26.960 26.960 28.628 -1.668 RESID 359 (H): H 7.985 7.985 8.346 -0.361 RESID 360 (M): N 129.038 129.038 123.113 5.925 RESID 360 (M): HA 4.486 4.486 4.676 -0.190 RESID 360 (M): CA 52.448 52.448 54.464 -2.016 RESID 360 (M): CB 30.449 30.449 35.886 -5.437 RESID 360 (M): H 8.736 8.736 7.928 0.808 RESID 361 (V): N 120.803 120.803 118.042 2.761 RESID 361 (V): HA 4.406 4.406 4.673 -0.267 RESID 361 (V): CA 60.918 60.918 60.288 0.630 RESID 361 (V): CB 33.523 33.523 33.479 0.044 RESID 361 (V): H 7.724 7.724 7.899 -0.175 RESID 362 (C): N 130.486 130.486 125.857 4.629 RESID 362 (C): HA 4.061 4.061 4.486 -0.425 RESID 362 (C): CA 61.870 61.870 60.210 1.660 RESID 362 (C): CB 31.457 31.457 28.757 2.700 RESID 362 (C): H 9.336 9.336 8.811 0.525 RESID 363 (R): N 125.072 125.072 126.381 -1.309 RESID 363 (R): HA 4.233 4.233 4.330 -0.097 RESID 363 (R): CA 56.645 56.645 56.174 0.471 RESID 363 (R): CB 30.264 30.264 29.939 0.325 RESID 363 (R): H 7.912 7.912 8.739 -0.827 RESID 364 (N): N 124.371 124.371 120.454 3.917 RESID 364 (N): HA 4.760 4.760 4.654 0.106 RESID 364 (N): CA 53.160 53.160 53.300 -0.140 RESID 364 (N): CB 38.128 38.128 39.261 -1.133 RESID 364 (N): H 9.468 9.468 7.705 1.763 RESID 365 (Q): N 129.368 129.368 125.061 4.307 RESID 365 (Q): HA 3.982 3.982 4.113 -0.131 RESID 365 (Q): CA 58.109 58.109 58.204 -0.095 RESID 365 (Q): CB 28.170 28.170 28.185 -0.015 RESID 365 (Q): H 9.428 9.428 8.754 0.674 RESID 366 (N): N 115.099 115.099 117.185 -2.086 RESID 366 (N): HA 4.766 4.766 4.713 0.053 RESID 366 (N): CA 53.479 53.479 54.646 -1.167 RESID 366 (N): CB 38.813 38.813 39.511 -0.698 RESID 366 (N): H 7.977 7.977 8.317 -0.340 RESID 367 (C): N 124.097 124.097 118.027 6.070 RESID 367 (C): HA 4.363 4.363 4.697 -0.334 RESID 367 (C): CA 60.880 60.880 59.167 1.713 RESID 367 (C): CB 32.564 32.564 30.046 2.518 RESID 367 (C): H 8.134 8.134 7.778 0.356 RESID 368 (K): N 109.366 109.366 118.651 -9.285 RESID 368 (K): HA 4.175 4.175 4.129 0.046 RESID 368 (K): CA 57.874 57.874 57.107 0.767 RESID 368 (K): CB 29.631 29.631 29.734 -0.103 RESID 368 (K): H 7.838 7.838 8.233 -0.395 RESID 369 (A): N 125.636 125.636 121.433 4.203 RESID 369 (A): HA 4.213 4.213 4.454 -0.241 RESID 369 (A): CA 54.250 54.250 52.231 2.019 RESID 369 (A): CB 20.047 20.047 20.631 -0.584 RESID 369 (A): H 8.957 8.957 7.454 1.503 RESID 370 (E): N 117.214 117.214 122.071 -4.857 RESID 370 (E): HA 5.713 5.713 5.227 0.486 RESID 370 (E): CA 54.654 54.654 55.920 -1.266 RESID 370 (E): CB 31.640 31.640 31.066 0.574 RESID 370 (E): H 8.437 8.437 8.766 -0.329 RESID 371 (F): N 122.060 122.060 119.804 2.256 RESID 371 (F): HA 5.586 5.586 5.756 -0.170 RESID 371 (F): CA 55.373 55.373 55.657 -0.284 RESID 371 (F): CB 41.679 41.679 41.395 0.284 RESID 371 (F): H 8.689 8.689 8.654 0.035 RESID 372 (C): N 122.420 122.420 118.159 4.261 RESID 372 (C): HA 5.232 5.232 4.722 0.510 RESID 372 (C): CA 56.771 56.771 57.889 -1.118 RESID 372 (C): CB 33.620 33.620 30.524 3.096 RESID 372 (C): H 8.686 8.686 8.711 -0.025 RESID 373 (W): N 130.488 130.488 125.502 4.986 RESID 373 (W): HA 4.246 4.246 4.807 -0.561 RESID 373 (W): CA 60.476 60.476 59.520 0.956 RESID 373 (W): CB 31.934 31.934 31.210 0.724 RESID 373 (W): H 9.841 9.841 8.954 0.887 RESID 374 (V): N 117.253 117.253 113.768 3.485 RESID 374 (V): HA 3.480 3.480 4.231 -0.751 RESID 374 (V): CA 66.315 66.315 64.239 2.076 RESID 374 (V): CB 32.890 32.890 32.019 0.871 RESID 374 (V): H 8.979 8.979 7.774 1.205 RESID 375 (C): N 116.139 116.139 114.328 1.811 RESID 375 (C): HA 4.873 4.873 4.758 0.115 RESID 375 (C): CA 58.459 58.459 57.993 0.466 RESID 375 (C): CB 32.060 32.060 28.454 3.606 RESID 375 (C): H 8.136 8.136 7.591 0.545 RESID 376 (L): N 120.432 120.432 120.561 -0.129 RESID 376 (L): HA 4.467 4.467 4.529 -0.062 RESID 376 (L): CA 57.196 57.196 55.479 1.717 RESID 376 (L): CB 39.038 39.038 40.390 -1.352 RESID 376 (L): H 8.424 8.424 7.898 0.526 RESID 377 (G): N 111.781 111.781 106.846 4.935 RESID 377 (G): CA 43.562 43.562 43.584 -0.021 RESID 377 (G): H 9.332 9.332 7.680 1.652 RESID 378 (P): HA 4.720 4.720 4.543 0.177 RESID 378 (P): CA 62.727 62.727 62.260 0.467 RESID 378 (P): CB 31.920 31.920 32.960 -1.040 RESID 379 (W): N 122.708 122.708 118.063 4.645 RESID 379 (W): HA 4.157 4.157 4.561 -0.404 RESID 379 (W): CA 59.752 59.752 59.037 0.715 RESID 379 (W): CB 30.060 30.060 28.422 1.638 RESID 379 (W): H 8.143 8.143 8.200 -0.057 RESID 380 (E): N 118.643 118.643 122.631 -3.988 RESID 380 (E): HA 3.880 3.880 3.874 0.006 RESID 380 (E): CA 62.360 62.360 60.857 1.503 RESID 380 (E): CB 27.640 27.640 26.846 0.794 RESID 380 (E): H 9.078 9.078 8.102 0.976 RESID 381 (P): HA 4.181 4.181 4.192 -0.011 RESID 381 (P): CA 65.126 65.126 63.703 1.423 RESID 381 (P): CB 30.998 30.998 30.834 0.164 RESID 382 (H): N 114.442 114.442 115.532 -1.090 RESID 382 (H): HA 3.630 3.630 4.266 -0.636 RESID 382 (H): CA 58.814 58.814 54.634 4.180 RESID 382 (H): CB 26.032 26.032 29.205 -3.173 RESID 382 (H): H 7.991 7.991 7.788 0.203 RESID 383 (G): N 107.158 107.158 109.313 -2.155 RESID 383 (G): CA 45.699 45.699 45.236 0.463 RESID 383 (G): H 7.870 7.870 7.392 0.478 RESID 384 (S): N 116.650 116.650 115.979 0.671 RESID 384 (S): HA 4.286 4.286 4.491 -0.205 RESID 384 (S): CA 57.759 57.759 59.948 -2.189 RESID 384 (S): CB 63.780 63.780 63.225 0.555 RESID 384 (S): H 7.594 7.594 8.441 -0.847 RESID 385 (A): N 125.612 125.612 124.131 1.481 RESID 385 (A): HA 4.234 4.234 4.698 -0.464 RESID 385 (A): CA 53.282 53.282 51.606 1.676 RESID 385 (A): CB 18.298 18.298 20.225 -1.927 RESID 385 (A): H 8.366 8.366 7.713 0.653 RESID 386 (W): N 114.748 114.748 124.829 -10.081 RESID 386 (W): HA 4.604 4.604 4.847 -0.243 RESID 386 (W): CA 56.654 56.654 57.230 -0.576 RESID 386 (W): CB 29.116 29.116 30.014 -0.898 RESID 386 (W): H 7.365 7.365 8.548 -1.183 RESID 387 (Y): N 120.590 120.590 125.590 -5.000 RESID 387 (Y): HA 4.255 4.255 4.716 -0.461 RESID 387 (Y): CA 58.600 58.600 55.715 2.885 RESID 387 (Y): CB 39.340 39.340 39.235 0.105 RESID 387 (Y): H 7.320 7.320 9.031 -1.711 RESID 388 (N): N 123.078 123.078 119.203 3.875 RESID 388 (N): HA 4.694 4.694 4.529 0.165 RESID 388 (N): CA 52.800 52.800 53.136 -0.336 RESID 388 (N): CB 39.700 39.700 37.368 2.332 RESID 388 (N): H 7.625 7.625 8.342 -0.717 RESID 389 (C): N 124.806 124.806 123.173 1.633 RESID 389 (C): HA 4.293 4.293 4.154 0.139 RESID 389 (C): CA 60.400 60.400 59.078 1.322 RESID 389 (C): CB 29.700 29.700 26.835 2.865 RESID 389 (C): H 8.054 8.054 8.036 0.018 RESID 390 (N): N 123.811 123.811 124.612 -0.801 RESID 390 (N): HA 4.793 4.793 4.667 0.126 RESID 390 (N): CA 53.100 53.100 53.771 -0.671 RESID 390 (N): CB 39.300 39.300 39.245 0.055 RESID 390 (N): H 8.352 8.352 8.618 -0.266 RESID 391 (R): N 121.091 121.091 123.568 -2.477 RESID 391 (R): HA 4.248 4.248 4.589 -0.341 RESID 391 (R): CA 56.440 56.440 54.811 1.629 RESID 391 (R): CB 30.650 30.650 31.338 -0.688 RESID 391 (R): H 8.271 8.271 8.781 -0.510 RESID 392 (Y): N 120.924 120.924 118.891 2.033 RESID 392 (Y): HA 4.552 4.552 4.640 -0.088 RESID 392 (Y): CA 58.200 58.200 57.665 0.535 RESID 392 (Y): CB 38.700 38.700 38.642 0.057 RESID 392 (Y): H 8.044 8.044 8.120 -0.076 RESID 393 (N): N 120.939 120.939 118.665 2.274 RESID 393 (N): HA 4.687 4.687 4.615 0.072 RESID 393 (N): CA 53.200 53.200 52.861 0.339 RESID 393 (N): CB 39.200 39.200 38.297 0.902 RESID 393 (N): H 8.193 8.193 7.931 0.262 RESID 394 (E): N 121.261 121.261 118.349 2.912 RESID 394 (E): CA 56.700 56.700 55.953 0.747 RESID 394 (E): CB 30.300 30.300 30.916 -0.616 RESID 394 (E): H 8.250 8.250 7.781 0.469 RESID 395 (D): N 121.056 121.056 121.423 -0.367 RESID 395 (D): HA 4.262 4.262 4.503 -0.241 RESID 395 (D): CA 54.400 54.400 55.460 -1.060 RESID 395 (D): CB 41.200 41.200 41.382 -0.182 RESID 395 (D): H 8.316 8.316 8.462 -0.146 N HA C CA CB H RESID 325 (K): -0.776 0.315 ----- 0.840 1.338 0.516 RESID 326 (K): -1.078 0.360 ----- 2.093 2.194 0.331 RESID 327 (C): -2.751 0.066 ----- -1.097 0.952 0.423 RESID 328 (D): -1.862 -0.320 ----- -0.981 -0.692 -0.336 RESID 329 (D): 1.226 0.144 ----- -0.208 0.414 -0.072 RESID 330 (D): ----- ----- ----- -0.725 1.489 ----- RESID 331 (S): -1.015 -0.049 ----- 0.184 1.454 -0.180 RESID 332 (E): 3.387 0.349 ----- -0.877 1.319 -0.092 RESID 333 (T): 6.667 -0.143 ----- -0.052 0.358 -0.243 RESID 334 (S): -1.980 -0.536 ----- 1.453 1.484 0.195 RESID 335 (N): -2.662 0.127 ----- -2.912 -0.059 0.001 RESID 336 (W): 3.117 0.085 ----- -1.489 0.377 -0.507 RESID 337 (I): 1.997 0.926 ----- -1.122 2.638 0.979 RESID 338 (A): 5.347 0.062 ----- -1.286 0.400 0.508 RESID 339 (A): 4.706 -0.019 ----- -0.054 -0.975 0.643 RESID 340 (N): 1.430 -0.314 ----- 0.126 -2.126 0.407 RESID 341 (T): 0.475 -0.098 ----- 0.598 0.553 -0.086 RESID 342 (K): -0.264 -0.101 ----- 1.051 0.574 -0.527 RESID 343 (E): -0.440 -0.256 ----- -0.319 -0.667 -0.555 RESID 344 (C): 1.832 -0.280 ----- -0.730 3.021 0.102 RESID 345 (P): ----- -0.070 ----- -0.129 1.144 ----- RESID 346 (K): 5.506 0.044 ----- 0.091 0.094 1.667 RESID 347 (C): 6.636 0.194 ----- 1.416 3.497 1.044 RESID 348 (H): -0.145 0.186 ----- 0.909 -0.837 -0.043 RESID 349 (V): 1.057 0.122 ----- 1.868 0.235 0.942 RESID 350 (T): -3.022 0.038 ----- 0.360 1.861 -0.313 RESID 351 (I): -2.041 -0.001 ----- 0.520 -0.296 -0.049 RESID 352 (E): -1.561 0.208 ----- -0.912 0.533 -0.494 RESID 353 (K): 3.233 0.413 ----- 0.797 0.592 -0.145 RESID 354 (D): 1.257 0.374 ----- -2.536 0.459 -0.214 RESID 355 (G): 3.376 ----- ----- 0.258 ----- -0.139 RESID 356 (G): -1.980 ----- ----- 0.484 ----- 0.356 RESID 357 (S): -3.787 -0.334 ----- 0.343 -2.143 -1.024 RESID 358 (N): 0.394 0.085 ----- 0.097 -0.089 0.028 RESID 359 (H): 0.901 -1.209 ----- -1.499 -1.668 -0.361 RESID 360 (M): 5.925 -0.190 ----- -2.016 -5.437 0.808 RESID 361 (V): 2.761 -0.267 ----- 0.630 0.044 -0.175 RESID 362 (C): 4.629 -0.425 ----- 1.660 2.700 0.525 RESID 363 (R): -1.309 -0.097 ----- 0.471 0.325 -0.827 RESID 364 (N): 3.917 0.106 ----- -0.140 -1.133 1.763 RESID 365 (Q): 4.307 -0.131 ----- -0.095 -0.015 0.674 RESID 366 (N): -2.086 0.053 ----- -1.167 -0.698 -0.340 RESID 367 (C): 6.070 -0.334 ----- 1.713 2.518 0.356 RESID 368 (K): -9.285 0.046 ----- 0.767 -0.103 -0.395 RESID 369 (A): 4.203 -0.241 ----- 2.019 -0.584 1.503 RESID 370 (E): -4.857 0.486 ----- -1.266 0.574 -0.329 RESID 371 (F): 2.256 -0.170 ----- -0.284 0.284 0.035 RESID 372 (C): 4.261 0.510 ----- -1.118 3.096 -0.025 RESID 373 (W): 4.986 -0.561 ----- 0.956 0.724 0.887 RESID 374 (V): 3.485 -0.751 ----- 2.076 0.871 1.205 RESID 375 (C): 1.811 0.115 ----- 0.466 3.606 0.545 RESID 376 (L): -0.129 -0.062 ----- 1.717 -1.352 0.526 RESID 377 (G): 4.935 ----- ----- -0.021 ----- 1.652 RESID 378 (P): ----- 0.177 ----- 0.467 -1.040 ----- RESID 379 (W): 4.645 -0.404 ----- 0.715 1.638 -0.057 RESID 380 (E): -3.988 0.006 ----- 1.503 0.794 0.976 RESID 381 (P): ----- -0.011 ----- 1.423 0.164 ----- RESID 382 (H): -1.090 -0.636 ----- 4.180 -3.173 0.203 RESID 383 (G): -2.155 ----- ----- 0.463 ----- 0.478 RESID 384 (S): 0.671 -0.205 ----- -2.189 0.555 -0.847 RESID 385 (A): 1.481 -0.464 ----- 1.676 -1.927 0.653 RESID 386 (W): -10.081 -0.243 ----- -0.576 -0.898 -1.183 RESID 387 (Y): -5.000 -0.461 ----- 2.885 0.105 -1.711 RESID 388 (N): 3.875 0.165 ----- -0.336 2.332 -0.717 RESID 389 (C): 1.633 0.139 ----- 1.322 2.865 0.018 RESID 390 (N): -0.801 0.126 ----- -0.671 0.055 -0.266 RESID 391 (R): -2.477 -0.341 ----- 1.629 -0.688 -0.510 RESID 392 (Y): 2.033 -0.088 ----- 0.535 0.057 -0.076 RESID 393 (N): 2.274 0.072 ----- 0.339 0.902 0.262 RESID 394 (E): 2.912 ----- ----- 0.747 -0.616 0.469 RESID 395 (D): -0.367 -0.241 ----- -1.060 -0.182 -0.146 DATA CS_STAT_INFO N RMS: 3.578 ppm Count: 67 Average Difference: -0.845 +/- 3.503 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 73 Average Difference: 0.044 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 72 Average Difference: -0.226 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.590 ppm Count: 68 Average Difference: -0.349 +/- 1.562 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 67 Average Difference: -0.130 +/- 0.676 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.726 -0.264 RESID 324 (S): CB 64.065 64.065 63.801 0.264 RESID 325 (K): N 123.560 123.560 119.499 4.061 RESID 325 (K): HA 4.519 4.519 4.106 0.413 RESID 325 (K): CA 56.536 56.536 57.358 -0.822 RESID 325 (K): CB 33.117 33.117 32.462 0.654 RESID 325 (K): H 8.444 8.444 8.197 0.247 RESID 326 (K): N 123.888 123.888 119.606 4.282 RESID 326 (K): HA 4.363 4.363 4.358 0.005 RESID 326 (K): CA 56.617 56.617 58.306 -1.689 RESID 326 (K): CB 33.080 33.080 33.044 0.036 RESID 326 (K): H 8.516 8.516 8.285 0.231 RESID 327 (C): N 120.545 120.545 116.519 4.026 RESID 327 (C): HA 4.505 4.505 4.700 -0.195 RESID 327 (C): CA 58.350 58.350 57.612 0.737 RESID 327 (C): CB 28.230 28.230 29.799 -1.569 RESID 327 (C): H 8.464 8.464 7.852 0.612 RESID 328 (D): N 122.777 122.777 121.123 1.654 RESID 328 (D): HA 4.534 4.534 4.566 -0.032 RESID 328 (D): CA 54.556 54.556 55.934 -1.378 RESID 328 (D): CB 40.982 40.982 41.240 -0.258 RESID 328 (D): H 8.462 8.462 8.394 0.068 RESID 329 (D): N 120.251 120.251 117.577 2.674 RESID 329 (D): HA 4.627 4.627 4.643 -0.016 RESID 329 (D): CA 54.556 54.556 53.136 1.420 RESID 329 (D): CB 41.265 41.265 41.916 -0.651 RESID 329 (D): H 8.175 8.175 7.864 0.311 RESID 330 (D): CA 54.544 54.544 53.424 1.120 RESID 330 (D): CB 40.862 40.862 43.008 -2.146 RESID 331 (S): N 116.113 116.113 119.795 -3.682 RESID 331 (S): HA 4.369 4.369 4.605 -0.236 RESID 331 (S): CA 59.415 59.415 58.559 0.856 RESID 331 (S): CB 63.815 63.815 61.671 2.144 RESID 331 (S): H 8.306 8.306 8.708 -0.402 RESID 332 (E): N 122.479 122.479 117.080 5.399 RESID 332 (E): HA 4.348 4.348 3.986 0.362 RESID 332 (E): CA 57.103 57.103 58.258 -1.155 RESID 332 (E): CB 30.020 30.020 27.522 2.498 RESID 332 (E): H 8.452 8.452 8.215 0.237 RESID 333 (T): N 114.075 114.075 106.968 7.107 RESID 333 (T): HA 4.280 4.280 4.341 -0.061 RESID 333 (T): CA 62.585 62.585 62.798 -0.213 RESID 333 (T): CB 69.714 69.714 69.792 -0.078 RESID 333 (T): H 8.107 8.107 8.501 -0.394 RESID 334 (S): N 117.720 117.720 119.491 -1.771 RESID 334 (S): HA 4.391 4.391 4.832 -0.441 RESID 334 (S): CA 59.127 59.127 57.489 1.638 RESID 334 (S): CB 63.502 63.502 63.636 -0.134 RESID 334 (S): H 8.281 8.281 8.419 -0.138 RESID 335 (N): N 120.849 120.849 124.922 -4.073 RESID 335 (N): HA 4.685 4.685 4.470 0.215 RESID 335 (N): CA 53.725 53.725 56.875 -3.150 RESID 335 (N): CB 38.865 38.865 38.967 -0.102 RESID 335 (N): H 8.364 8.364 8.772 -0.408 RESID 336 (W): N 121.716 121.716 118.494 3.222 RESID 336 (W): HA 4.600 4.600 4.577 0.023 RESID 336 (W): CA 58.250 58.250 58.895 -0.645 RESID 336 (W): CB 29.442 29.442 29.331 0.111 RESID 336 (W): H 8.071 8.071 8.376 -0.305 RESID 337 (I): N 122.887 122.887 120.234 2.653 RESID 337 (I): HA 3.966 3.966 2.842 1.124 RESID 337 (I): CA 61.674 61.674 63.664 -1.990 RESID 337 (I): CB 38.805 38.805 37.063 1.742 RESID 337 (I): H 7.920 7.920 7.218 0.702 RESID 338 (A): N 126.913 126.913 119.374 7.539 RESID 338 (A): HA 4.184 4.184 4.228 -0.044 RESID 338 (A): CA 53.057 53.057 53.748 -0.691 RESID 338 (A): CB 19.087 19.087 19.597 -0.510 RESID 338 (A): H 8.099 8.099 7.504 0.595 RESID 339 (A): N 122.081 122.081 120.031 2.050 RESID 339 (A): HA 4.364 4.364 4.083 0.281 RESID 339 (A): CA 52.892 52.892 54.345 -1.453 RESID 339 (A): CB 19.423 19.423 18.946 0.477 RESID 339 (A): H 8.119 8.119 8.115 0.004 RESID 340 (N): N 117.397 117.397 114.807 2.590 RESID 340 (N): HA 5.008 5.008 5.168 -0.160 RESID 340 (N): CA 53.423 53.423 53.766 -0.343 RESID 340 (N): CB 39.299 39.299 39.663 -0.364 RESID 340 (N): H 8.425 8.425 8.067 0.358 RESID 341 (T): N 111.761 111.761 111.409 0.352 RESID 341 (T): HA 5.387 5.387 5.334 0.053 RESID 341 (T): CA 61.310 61.310 61.337 -0.027 RESID 341 (T): CB 71.825 71.825 71.488 0.337 RESID 341 (T): H 7.800 7.800 7.539 0.261 RESID 342 (K): N 122.431 122.431 122.294 0.137 RESID 342 (K): HA 4.542 4.542 4.660 -0.118 RESID 342 (K): CA 55.551 55.551 54.609 0.942 RESID 342 (K): CB 37.098 37.098 36.665 0.433 RESID 342 (K): H 8.764 8.764 9.086 -0.322 RESID 343 (E): N 118.450 118.450 119.283 -0.833 RESID 343 (E): HA 4.626 4.626 4.887 -0.261 RESID 343 (E): CA 54.605 54.605 54.899 -0.294 RESID 343 (E): CB 32.034 32.034 32.287 -0.253 RESID 343 (E): H 7.840 7.840 8.497 -0.657 RESID 344 (C): N 124.814 124.814 122.757 2.057 RESID 344 (C): HA 3.861 3.861 4.175 -0.314 RESID 344 (C): CA 56.215 56.215 57.092 -0.877 RESID 344 (C): CB 31.072 31.072 27.570 3.502 RESID 344 (C): H 8.442 8.442 8.465 -0.023 RESID 345 (P): HA 4.133 4.133 4.287 -0.154 RESID 345 (P): CA 63.482 63.482 63.968 -0.486 RESID 345 (P): CB 32.365 32.365 31.411 0.954 RESID 346 (K): N 121.802 121.802 116.659 5.143 RESID 346 (K): HA 4.339 4.339 4.255 0.084 RESID 346 (K): CA 56.990 56.990 56.989 0.001 RESID 346 (K): CB 33.247 33.247 33.132 0.115 RESID 346 (K): H 9.097 9.097 7.389 1.708 RESID 347 (C): N 119.802 119.802 113.158 6.644 RESID 347 (C): HA 4.843 4.843 4.614 0.229 RESID 347 (C): CA 59.186 59.186 57.823 1.363 RESID 347 (C): CB 31.533 31.533 28.193 3.340 RESID 347 (C): H 8.579 8.579 7.515 1.064 RESID 348 (H): N 116.272 116.272 116.513 -0.241 RESID 348 (H): HA 4.455 4.455 4.291 0.164 RESID 348 (H): CA 57.580 57.580 56.713 0.867 RESID 348 (H): CB 25.861 25.861 26.729 -0.868 RESID 348 (H): H 7.677 7.677 7.635 0.042 RESID 349 (V): N 121.807 121.807 120.316 1.491 RESID 349 (V): HA 4.262 4.262 4.223 0.039 RESID 349 (V): CA 63.720 63.720 61.678 2.042 RESID 349 (V): CB 32.061 32.061 32.120 -0.059 RESID 349 (V): H 8.419 8.419 7.405 1.014 RESID 350 (T): N 121.010 121.010 120.492 0.518 RESID 350 (T): HA 4.498 4.498 4.551 -0.053 RESID 350 (T): CA 64.184 64.184 63.068 1.116 RESID 350 (T): CB 69.914 69.914 68.509 1.405 RESID 350 (T): H 8.351 8.351 8.548 -0.197 RESID 351 (I): N 125.134 125.134 126.737 -1.603 RESID 351 (I): HA 4.640 4.640 4.621 0.019 RESID 351 (I): CA 59.764 59.764 59.511 0.253 RESID 351 (I): CB 41.528 41.528 42.058 -0.530 RESID 351 (I): H 9.122 9.122 9.120 0.002 RESID 352 (E): N 124.856 124.856 126.962 -2.106 RESID 352 (E): HA 5.018 5.018 4.554 0.464 RESID 352 (E): CA 54.444 54.444 55.627 -1.183 RESID 352 (E): CB 32.040 32.040 31.272 0.768 RESID 352 (E): H 8.182 8.182 8.720 -0.538 RESID 353 (K): N 125.146 125.146 123.672 1.474 RESID 353 (K): HA 3.603 3.603 2.960 0.643 RESID 353 (K): CA 56.558 56.558 56.124 0.434 RESID 353 (K): CB 32.862 32.862 32.165 0.697 RESID 353 (K): H 7.979 7.979 7.956 0.023 RESID 354 (D): N 126.881 126.881 125.639 1.242 RESID 354 (D): HA 4.657 4.657 4.332 0.325 RESID 354 (D): CA 53.240 53.240 56.327 -3.087 RESID 354 (D): CB 41.439 41.439 41.438 0.001 RESID 354 (D): H 8.278 8.278 8.349 -0.071 RESID 355 (G): N 109.705 109.705 106.927 2.778 RESID 355 (G): CA 45.211 45.211 44.888 0.323 RESID 355 (G): H 8.047 8.047 7.600 0.447 RESID 356 (G): N 107.360 107.360 112.111 -4.751 RESID 356 (G): CA 45.561 45.561 45.186 0.375 RESID 356 (G): H 8.382 8.382 8.542 -0.160 RESID 357 (S): N 114.405 114.405 115.955 -1.550 RESID 357 (S): HA 4.420 4.420 4.662 -0.242 RESID 357 (S): CA 57.440 57.440 57.717 -0.277 RESID 357 (S): CB 64.250 64.250 65.356 -1.106 RESID 357 (S): H 7.848 7.848 7.921 -0.073 RESID 358 (N): N 119.779 119.779 120.228 -0.449 RESID 358 (N): HA 4.791 4.791 4.760 0.031 RESID 358 (N): CA 54.270 54.270 54.860 -0.590 RESID 358 (N): CB 39.487 39.487 40.007 -0.520 RESID 358 (N): H 8.876 8.876 8.870 0.006 RESID 359 (H): N 120.336 120.336 118.957 1.379 RESID 359 (H): HA 3.345 3.345 4.877 -1.532 RESID 359 (H): CA 53.946 53.946 55.340 -1.395 RESID 359 (H): CB 26.960 26.960 29.212 -2.252 RESID 359 (H): H 7.985 7.985 8.158 -0.173 RESID 360 (M): N 129.038 129.038 124.872 4.166 RESID 360 (M): HA 4.486 4.486 4.842 -0.356 RESID 360 (M): CA 52.448 52.448 54.206 -1.758 RESID 360 (M): CB 30.449 30.449 35.435 -4.986 RESID 360 (M): H 8.736 8.736 8.143 0.593 RESID 361 (V): N 120.803 120.803 119.096 1.707 RESID 361 (V): HA 4.406 4.406 4.317 0.089 RESID 361 (V): CA 60.918 60.918 60.292 0.626 RESID 361 (V): CB 33.523 33.523 33.029 0.494 RESID 361 (V): H 7.724 7.724 8.036 -0.312 RESID 362 (C): N 130.486 130.486 125.267 5.219 RESID 362 (C): HA 4.061 4.061 4.505 -0.444 RESID 362 (C): CA 61.870 61.870 59.639 2.231 RESID 362 (C): CB 31.457 31.457 29.157 2.300 RESID 362 (C): H 9.336 9.336 8.293 1.043 RESID 363 (R): N 125.072 125.072 126.279 -1.207 RESID 363 (R): HA 4.233 4.233 4.237 -0.004 RESID 363 (R): CA 56.645 56.645 56.964 -0.319 RESID 363 (R): CB 30.264 30.264 30.103 0.161 RESID 363 (R): H 7.912 7.912 8.752 -0.840 RESID 364 (N): N 124.371 124.371 120.410 3.961 RESID 364 (N): HA 4.760 4.760 4.651 0.109 RESID 364 (N): CA 53.160 53.160 53.169 -0.009 RESID 364 (N): CB 38.128 38.128 39.191 -1.063 RESID 364 (N): H 9.468 9.468 7.695 1.773 RESID 365 (Q): N 129.368 129.368 126.093 3.275 RESID 365 (Q): HA 3.982 3.982 4.159 -0.177 RESID 365 (Q): CA 58.109 58.109 58.139 -0.030 RESID 365 (Q): CB 28.170 28.170 28.010 0.160 RESID 365 (Q): H 9.428 9.428 8.808 0.620 RESID 366 (N): N 115.099 115.099 117.004 -1.905 RESID 366 (N): HA 4.766 4.766 4.656 0.110 RESID 366 (N): CA 53.479 53.479 53.862 -0.383 RESID 366 (N): CB 38.813 38.813 39.582 -0.769 RESID 366 (N): H 7.977 7.977 8.388 -0.411 RESID 367 (C): N 124.097 124.097 117.817 6.280 RESID 367 (C): HA 4.363 4.363 4.682 -0.319 RESID 367 (C): CA 60.880 60.880 59.125 1.755 RESID 367 (C): CB 32.564 32.564 29.976 2.588 RESID 367 (C): H 8.134 8.134 7.760 0.374 RESID 368 (K): N 109.366 109.366 118.224 -8.858 RESID 368 (K): HA 4.175 4.175 4.063 0.112 RESID 368 (K): CA 57.874 57.874 57.153 0.721 RESID 368 (K): CB 29.631 29.631 29.653 -0.022 RESID 368 (K): H 7.838 7.838 8.225 -0.387 RESID 369 (A): N 125.636 125.636 121.524 4.112 RESID 369 (A): HA 4.213 4.213 4.264 -0.051 RESID 369 (A): CA 54.250 54.250 52.020 2.230 RESID 369 (A): CB 20.047 20.047 20.329 -0.282 RESID 369 (A): H 8.957 8.957 7.354 1.603 RESID 370 (E): N 117.214 117.214 122.163 -4.949 RESID 370 (E): HA 5.713 5.713 5.255 0.458 RESID 370 (E): CA 54.654 54.654 55.688 -1.034 RESID 370 (E): CB 31.640 31.640 31.096 0.544 RESID 370 (E): H 8.437 8.437 8.295 0.142 RESID 371 (F): N 122.060 122.060 118.515 3.545 RESID 371 (F): HA 5.586 5.586 5.131 0.455 RESID 371 (F): CA 55.373 55.373 55.400 -0.027 RESID 371 (F): CB 41.679 41.679 41.251 0.428 RESID 371 (F): H 8.689 8.689 8.352 0.337 RESID 372 (C): N 122.420 122.420 119.202 3.218 RESID 372 (C): HA 5.232 5.232 4.483 0.749 RESID 372 (C): CA 56.771 56.771 58.253 -1.482 RESID 372 (C): CB 33.620 33.620 28.725 4.895 RESID 372 (C): H 8.686 8.686 8.504 0.182 RESID 373 (W): N 130.488 130.488 129.396 1.092 RESID 373 (W): HA 4.246 4.246 4.514 -0.268 RESID 373 (W): CA 60.476 60.476 60.465 0.011 RESID 373 (W): CB 31.934 31.934 29.866 2.068 RESID 373 (W): H 9.841 9.841 9.135 0.706 RESID 374 (V): N 117.253 117.253 117.723 -0.470 RESID 374 (V): HA 3.480 3.480 3.560 -0.080 RESID 374 (V): CA 66.315 66.315 66.824 -0.509 RESID 374 (V): CB 32.890 32.890 31.991 0.899 RESID 374 (V): H 8.979 8.979 7.749 1.230 RESID 375 (C): N 116.139 116.139 112.497 3.642 RESID 375 (C): HA 4.873 4.873 4.669 0.204 RESID 375 (C): CA 58.459 58.459 58.467 -0.008 RESID 375 (C): CB 32.060 32.060 28.032 4.029 RESID 375 (C): H 8.136 8.136 7.674 0.462 RESID 376 (L): N 120.432 120.432 119.766 0.666 RESID 376 (L): HA 4.467 4.467 4.435 0.032 RESID 376 (L): CA 57.196 57.196 55.435 1.761 RESID 376 (L): CB 39.038 39.038 39.701 -0.663 RESID 376 (L): H 8.424 8.424 7.915 0.509 RESID 377 (G): N 111.781 111.781 107.071 4.710 RESID 377 (G): CA 43.562 43.562 43.859 -0.298 RESID 377 (G): H 9.332 9.332 7.600 1.732 RESID 378 (P): HA 4.720 4.720 4.519 0.201 RESID 378 (P): CA 62.727 62.727 62.688 0.040 RESID 378 (P): CB 31.920 31.920 32.969 -1.049 RESID 379 (W): N 122.708 122.708 121.430 1.278 RESID 379 (W): HA 4.157 4.157 4.536 -0.379 RESID 379 (W): CA 59.752 59.752 57.730 2.022 RESID 379 (W): CB 30.060 30.060 28.099 1.960 RESID 379 (W): H 8.143 8.143 8.744 -0.601 RESID 380 (E): N 118.643 118.643 122.419 -3.776 RESID 380 (E): HA 3.880 3.880 3.868 0.012 RESID 380 (E): CA 62.360 62.360 59.207 3.153 RESID 380 (E): CB 27.640 27.640 27.375 0.265 RESID 380 (E): H 9.078 9.078 8.751 0.327 RESID 381 (P): HA 4.181 4.181 4.238 -0.057 RESID 381 (P): CA 65.126 65.126 64.583 0.543 RESID 381 (P): CB 30.998 30.998 31.819 -0.821 RESID 382 (H): N 114.442 114.442 116.805 -2.363 RESID 382 (H): HA 3.630 3.630 4.713 -1.083 RESID 382 (H): CA 58.814 58.814 57.963 0.851 RESID 382 (H): CB 26.032 26.032 30.297 -4.266 RESID 382 (H): H 7.991 7.991 7.714 0.277 RESID 383 (G): N 107.158 107.158 107.427 -0.269 RESID 383 (G): CA 45.699 45.699 44.974 0.725 RESID 383 (G): H 7.870 7.870 7.826 0.044 RESID 384 (S): N 116.650 116.650 115.149 1.501 RESID 384 (S): HA 4.286 4.286 4.080 0.206 RESID 384 (S): CA 57.759 57.759 58.724 -0.965 RESID 384 (S): CB 63.780 63.780 62.712 1.068 RESID 384 (S): H 7.594 7.594 8.157 -0.563 RESID 385 (A): N 125.612 125.612 124.580 1.032 RESID 385 (A): HA 4.234 4.234 4.272 -0.038 RESID 385 (A): CA 53.282 53.282 52.439 0.843 RESID 385 (A): CB 18.298 18.298 19.401 -1.103 RESID 385 (A): H 8.366 8.366 8.116 0.250 RESID 386 (W): N 114.748 114.748 122.402 -7.654 RESID 386 (W): HA 4.604 4.604 4.943 -0.339 RESID 386 (W): CA 56.654 56.654 57.065 -0.411 RESID 386 (W): CB 29.116 29.116 30.229 -1.113 RESID 386 (W): H 7.365 7.365 8.520 -1.155 RESID 387 (Y): N 120.590 120.590 120.262 0.328 RESID 387 (Y): HA 4.255 4.255 4.858 -0.603 RESID 387 (Y): CA 58.600 58.600 56.388 2.212 RESID 387 (Y): CB 39.340 39.340 40.638 -1.298 RESID 387 (Y): H 7.320 7.320 8.324 -1.004 RESID 388 (N): N 123.078 123.078 122.308 0.770 RESID 388 (N): HA 4.694 4.694 4.808 -0.114 RESID 388 (N): CA 52.800 52.800 53.545 -0.745 RESID 388 (N): CB 39.700 39.700 38.605 1.095 RESID 388 (N): H 7.625 7.625 8.811 -1.186 RESID 389 (C): N 124.806 124.806 121.514 3.292 RESID 389 (C): HA 4.293 4.293 4.489 -0.196 RESID 389 (C): CA 60.400 60.400 56.438 3.962 RESID 389 (C): CB 29.700 29.700 24.581 5.119 RESID 389 (C): H 8.054 8.054 8.288 -0.234 RESID 390 (N): N 123.811 123.811 119.544 4.267 RESID 390 (N): HA 4.793 4.793 4.446 0.347 RESID 390 (N): CA 53.100 53.100 54.077 -0.977 RESID 390 (N): CB 39.300 39.300 38.335 0.965 RESID 390 (N): H 8.352 8.352 8.307 0.045 RESID 391 (R): N 121.091 121.091 124.913 -3.822 RESID 391 (R): HA 4.248 4.248 4.542 -0.294 RESID 391 (R): CA 56.440 56.440 55.273 1.167 RESID 391 (R): CB 30.650 30.650 30.969 -0.319 RESID 391 (R): H 8.271 8.271 8.313 -0.042 RESID 392 (Y): N 120.924 120.924 118.767 2.157 RESID 392 (Y): HA 4.552 4.552 4.699 -0.147 RESID 392 (Y): CA 58.200 58.200 58.887 -0.687 RESID 392 (Y): CB 38.700 38.700 38.231 0.469 RESID 392 (Y): H 8.044 8.044 8.168 -0.124 RESID 393 (N): N 120.939 120.939 119.880 1.059 RESID 393 (N): HA 4.687 4.687 4.377 0.310 RESID 393 (N): CA 53.200 53.200 54.648 -1.448 RESID 393 (N): CB 39.200 39.200 37.701 1.499 RESID 393 (N): H 8.193 8.193 7.818 0.375 RESID 394 (E): N 121.261 121.261 118.877 2.384 RESID 394 (E): CA 56.700 56.700 58.628 -1.928 RESID 394 (E): CB 30.300 30.300 29.572 0.728 RESID 394 (E): H 8.250 8.250 8.144 0.106 RESID 395 (D): N 121.056 121.056 118.003 3.053 RESID 395 (D): HA 4.262 4.262 4.614 -0.352 RESID 395 (D): CA 54.400 54.400 54.256 0.144 RESID 395 (D): CB 41.200 41.200 41.601 -0.401 RESID 395 (D): H 8.316 8.316 8.139 0.177 N HA C CA CB H RESID 325 (K): 4.061 0.413 ----- -0.822 0.654 0.247 RESID 326 (K): 4.282 0.005 ----- -1.689 0.036 0.231 RESID 327 (C): 4.026 -0.195 ----- 0.737 -1.569 0.612 RESID 328 (D): 1.654 -0.032 ----- -1.378 -0.258 0.068 RESID 329 (D): 2.674 -0.016 ----- 1.420 -0.651 0.311 RESID 330 (D): ----- ----- ----- 1.120 -2.146 ----- RESID 331 (S): -3.682 -0.236 ----- 0.856 2.144 -0.402 RESID 332 (E): 5.399 0.362 ----- -1.155 2.498 0.237 RESID 333 (T): 7.107 -0.061 ----- -0.213 -0.078 -0.394 RESID 334 (S): -1.771 -0.441 ----- 1.638 -0.134 -0.138 RESID 335 (N): -4.073 0.215 ----- -3.150 -0.102 -0.408 RESID 336 (W): 3.222 0.023 ----- -0.645 0.111 -0.305 RESID 337 (I): 2.653 1.124 ----- -1.990 1.742 0.702 RESID 338 (A): 7.539 -0.044 ----- -0.691 -0.510 0.595 RESID 339 (A): 2.050 0.281 ----- -1.453 0.477 0.004 RESID 340 (N): 2.590 -0.160 ----- -0.343 -0.364 0.358 RESID 341 (T): 0.352 0.053 ----- -0.027 0.337 0.261 RESID 342 (K): 0.137 -0.118 ----- 0.942 0.433 -0.322 RESID 343 (E): -0.833 -0.261 ----- -0.294 -0.253 -0.657 RESID 344 (C): 2.057 -0.314 ----- -0.877 3.502 -0.023 RESID 345 (P): ----- -0.154 ----- -0.486 0.954 ----- RESID 346 (K): 5.143 0.084 ----- 0.001 0.115 1.708 RESID 347 (C): 6.644 0.229 ----- 1.363 3.340 1.064 RESID 348 (H): -0.241 0.164 ----- 0.867 -0.868 0.042 RESID 349 (V): 1.491 0.039 ----- 2.042 -0.059 1.014 RESID 350 (T): 0.518 -0.053 ----- 1.116 1.405 -0.197 RESID 351 (I): -1.603 0.019 ----- 0.253 -0.530 0.002 RESID 352 (E): -2.106 0.464 ----- -1.183 0.768 -0.538 RESID 353 (K): 1.474 0.643 ----- 0.434 0.697 0.023 RESID 354 (D): 1.242 0.325 ----- -3.087 0.001 -0.071 RESID 355 (G): 2.778 ----- ----- 0.323 ----- 0.447 RESID 356 (G): -4.751 ----- ----- 0.375 ----- -0.160 RESID 357 (S): -1.550 -0.242 ----- -0.277 -1.106 -0.073 RESID 358 (N): -0.449 0.031 ----- -0.590 -0.520 0.006 RESID 359 (H): 1.379 -1.532 ----- -1.395 -2.252 -0.173 RESID 360 (M): 4.166 -0.356 ----- -1.758 -4.986 0.593 RESID 361 (V): 1.707 0.089 ----- 0.626 0.494 -0.312 RESID 362 (C): 5.219 -0.444 ----- 2.231 2.300 1.043 RESID 363 (R): -1.207 -0.004 ----- -0.319 0.161 -0.840 RESID 364 (N): 3.961 0.109 ----- -0.009 -1.063 1.773 RESID 365 (Q): 3.275 -0.177 ----- -0.030 0.160 0.620 RESID 366 (N): -1.905 0.110 ----- -0.383 -0.769 -0.411 RESID 367 (C): 6.280 -0.319 ----- 1.755 2.588 0.374 RESID 368 (K): -8.858 0.112 ----- 0.721 -0.022 -0.387 RESID 369 (A): 4.112 -0.051 ----- 2.230 -0.282 1.603 RESID 370 (E): -4.949 0.458 ----- -1.034 0.544 0.142 RESID 371 (F): 3.545 0.455 ----- -0.027 0.428 0.337 RESID 372 (C): 3.218 0.749 ----- -1.482 4.895 0.182 RESID 373 (W): 1.092 -0.268 ----- 0.011 2.068 0.706 RESID 374 (V): -0.470 -0.080 ----- -0.509 0.899 1.230 RESID 375 (C): 3.642 0.204 ----- -0.008 4.029 0.462 RESID 376 (L): 0.666 0.032 ----- 1.761 -0.663 0.509 RESID 377 (G): 4.710 ----- ----- -0.298 ----- 1.732 RESID 378 (P): ----- 0.201 ----- 0.040 -1.049 ----- RESID 379 (W): 1.278 -0.379 ----- 2.022 1.960 -0.601 RESID 380 (E): -3.776 0.012 ----- 3.153 0.265 0.327 RESID 381 (P): ----- -0.057 ----- 0.543 -0.821 ----- RESID 382 (H): -2.363 -1.083 ----- 0.851 -4.266 0.277 RESID 383 (G): -0.269 ----- ----- 0.725 ----- 0.044 RESID 384 (S): 1.501 0.206 ----- -0.965 1.068 -0.563 RESID 385 (A): 1.032 -0.038 ----- 0.843 -1.103 0.250 RESID 386 (W): -7.654 -0.339 ----- -0.411 -1.113 -1.155 RESID 387 (Y): 0.328 -0.603 ----- 2.212 -1.298 -1.004 RESID 388 (N): 0.770 -0.114 ----- -0.745 1.095 -1.186 RESID 389 (C): 3.292 -0.196 ----- 3.962 5.119 -0.234 RESID 390 (N): 4.267 0.347 ----- -0.977 0.965 0.045 RESID 391 (R): -3.822 -0.294 ----- 1.167 -0.319 -0.042 RESID 392 (Y): 2.157 -0.147 ----- -0.687 0.469 -0.124 RESID 393 (N): 1.059 0.310 ----- -1.448 1.499 0.375 RESID 394 (E): 2.384 ----- ----- -1.928 0.728 0.106 RESID 395 (D): 3.053 -0.352 ----- 0.144 -0.401 0.177 DATA CS_STAT_INFO N RMS: 3.519 ppm Count: 67 Average Difference: -1.207 +/- 3.331 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 73 Average Difference: 0.009 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 72 Average Difference: -0.048 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.731 ppm Count: 68 Average Difference: -0.319 +/- 1.715 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 67 Average Difference: -0.151 +/- 0.632 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 57.986 0.476 RESID 324 (S): CB 64.065 64.065 63.894 0.171 RESID 325 (K): N 123.560 123.560 123.146 0.414 RESID 325 (K): HA 4.519 4.519 4.351 0.168 RESID 325 (K): CA 56.536 56.536 55.830 0.706 RESID 325 (K): CB 33.117 33.117 32.125 0.992 RESID 325 (K): H 8.444 8.444 8.399 0.045 RESID 326 (K): N 123.888 123.888 123.647 0.241 RESID 326 (K): HA 4.363 4.363 4.505 -0.142 RESID 326 (K): CA 56.617 56.617 55.475 1.142 RESID 326 (K): CB 33.080 33.080 34.469 -1.389 RESID 326 (K): H 8.516 8.516 8.482 0.034 RESID 327 (C): N 120.545 120.545 122.473 -1.928 RESID 327 (C): HA 4.505 4.505 4.313 0.192 RESID 327 (C): CA 58.350 58.350 59.979 -1.629 RESID 327 (C): CB 28.230 28.230 27.725 0.505 RESID 327 (C): H 8.464 8.464 8.666 -0.202 RESID 328 (D): N 122.777 122.777 126.637 -3.860 RESID 328 (D): HA 4.534 4.534 4.650 -0.116 RESID 328 (D): CA 54.556 54.556 53.434 1.122 RESID 328 (D): CB 40.982 40.982 41.478 -0.496 RESID 328 (D): H 8.462 8.462 8.509 -0.047 RESID 329 (D): N 120.251 120.251 124.748 -4.497 RESID 329 (D): HA 4.627 4.627 4.572 0.055 RESID 329 (D): CA 54.556 54.556 53.876 0.680 RESID 329 (D): CB 41.265 41.265 42.161 -0.896 RESID 329 (D): H 8.175 8.175 8.150 0.025 RESID 330 (D): CA 54.544 54.544 53.898 0.646 RESID 330 (D): CB 40.862 40.862 41.910 -1.048 RESID 331 (S): N 116.113 116.113 119.165 -3.052 RESID 331 (S): HA 4.369 4.369 4.433 -0.064 RESID 331 (S): CA 59.415 59.415 58.254 1.161 RESID 331 (S): CB 63.815 63.815 61.432 2.383 RESID 331 (S): H 8.306 8.306 8.522 -0.216 RESID 332 (E): N 122.479 122.479 120.913 1.566 RESID 332 (E): HA 4.348 4.348 4.039 0.309 RESID 332 (E): CA 57.103 57.103 57.382 -0.279 RESID 332 (E): CB 30.020 30.020 28.461 1.559 RESID 332 (E): H 8.452 8.452 8.248 0.204 RESID 333 (T): N 114.075 114.075 114.658 -0.583 RESID 333 (T): HA 4.280 4.280 4.596 -0.316 RESID 333 (T): CA 62.585 62.585 61.161 1.423 RESID 333 (T): CB 69.714 69.714 68.208 1.506 RESID 333 (T): H 8.107 8.107 9.309 -1.202 RESID 334 (S): N 117.720 117.720 121.526 -3.806 RESID 334 (S): HA 4.391 4.391 4.581 -0.190 RESID 334 (S): CA 59.127 59.127 57.983 1.144 RESID 334 (S): CB 63.502 63.502 61.956 1.546 RESID 334 (S): H 8.281 8.281 7.940 0.341 RESID 335 (N): N 120.849 120.849 123.995 -3.146 RESID 335 (N): HA 4.685 4.685 4.676 0.009 RESID 335 (N): CA 53.725 53.725 56.347 -2.622 RESID 335 (N): CB 38.865 38.865 39.069 -0.204 RESID 335 (N): H 8.364 8.364 8.426 -0.062 RESID 336 (W): N 121.716 121.716 119.609 2.107 RESID 336 (W): HA 4.600 4.600 4.628 -0.028 RESID 336 (W): CA 58.250 58.250 58.968 -0.718 RESID 336 (W): CB 29.442 29.442 29.287 0.155 RESID 336 (W): H 8.071 8.071 8.482 -0.411 RESID 337 (I): N 122.887 122.887 120.860 2.027 RESID 337 (I): HA 3.966 3.966 2.813 1.153 RESID 337 (I): CA 61.674 61.674 63.988 -2.314 RESID 337 (I): CB 38.805 38.805 36.979 1.826 RESID 337 (I): H 7.920 7.920 7.418 0.502 RESID 338 (A): N 126.913 126.913 121.614 5.299 RESID 338 (A): HA 4.184 4.184 4.270 -0.086 RESID 338 (A): CA 53.057 53.057 54.398 -1.341 RESID 338 (A): CB 19.087 19.087 18.470 0.617 RESID 338 (A): H 8.099 8.099 7.556 0.543 RESID 339 (A): N 122.081 122.081 120.237 1.844 RESID 339 (A): HA 4.364 4.364 4.139 0.225 RESID 339 (A): CA 52.892 52.892 54.283 -1.391 RESID 339 (A): CB 19.423 19.423 19.203 0.220 RESID 339 (A): H 8.119 8.119 7.583 0.536 RESID 340 (N): N 117.397 117.397 114.554 2.843 RESID 340 (N): HA 5.008 5.008 5.238 -0.230 RESID 340 (N): CA 53.423 53.423 52.940 0.483 RESID 340 (N): CB 39.299 39.299 40.382 -1.083 RESID 340 (N): H 8.425 8.425 7.974 0.451 RESID 341 (T): N 111.761 111.761 111.725 0.036 RESID 341 (T): HA 5.387 5.387 5.459 -0.072 RESID 341 (T): CA 61.310 61.310 61.303 0.007 RESID 341 (T): CB 71.825 71.825 71.663 0.162 RESID 341 (T): H 7.800 7.800 7.443 0.357 RESID 342 (K): N 122.431 122.431 121.822 0.609 RESID 342 (K): HA 4.542 4.542 4.674 -0.132 RESID 342 (K): CA 55.551 55.551 54.447 1.104 RESID 342 (K): CB 37.098 37.098 36.523 0.576 RESID 342 (K): H 8.764 8.764 9.235 -0.471 RESID 343 (E): N 118.450 118.450 119.296 -0.846 RESID 343 (E): HA 4.626 4.626 4.912 -0.286 RESID 343 (E): CA 54.605 54.605 54.919 -0.314 RESID 343 (E): CB 32.034 32.034 32.360 -0.326 RESID 343 (E): H 7.840 7.840 8.510 -0.670 RESID 344 (C): N 124.814 124.814 122.829 1.985 RESID 344 (C): HA 3.861 3.861 4.235 -0.374 RESID 344 (C): CA 56.215 56.215 56.931 -0.716 RESID 344 (C): CB 31.072 31.072 27.652 3.420 RESID 344 (C): H 8.442 8.442 8.482 -0.040 RESID 345 (P): HA 4.133 4.133 4.251 -0.118 RESID 345 (P): CA 63.482 63.482 63.513 -0.031 RESID 345 (P): CB 32.365 32.365 31.258 1.107 RESID 346 (K): N 121.802 121.802 116.413 5.389 RESID 346 (K): HA 4.339 4.339 4.342 -0.003 RESID 346 (K): CA 56.990 56.990 57.011 -0.021 RESID 346 (K): CB 33.247 33.247 33.427 -0.180 RESID 346 (K): H 9.097 9.097 7.527 1.570 RESID 347 (C): N 119.802 119.802 113.048 6.754 RESID 347 (C): HA 4.843 4.843 4.639 0.204 RESID 347 (C): CA 59.186 59.186 57.678 1.508 RESID 347 (C): CB 31.533 31.533 27.998 3.535 RESID 347 (C): H 8.579 8.579 7.510 1.069 RESID 348 (H): N 116.272 116.272 116.481 -0.209 RESID 348 (H): HA 4.455 4.455 4.234 0.221 RESID 348 (H): CA 57.580 57.580 56.797 0.783 RESID 348 (H): CB 25.861 25.861 26.574 -0.713 RESID 348 (H): H 7.677 7.677 7.659 0.018 RESID 349 (V): N 121.807 121.807 119.944 1.863 RESID 349 (V): HA 4.262 4.262 4.219 0.043 RESID 349 (V): CA 63.720 63.720 61.983 1.737 RESID 349 (V): CB 32.061 32.061 32.979 -0.918 RESID 349 (V): H 8.419 8.419 7.326 1.093 RESID 350 (T): N 121.010 121.010 119.999 1.011 RESID 350 (T): HA 4.498 4.498 4.695 -0.197 RESID 350 (T): CA 64.184 64.184 63.015 1.169 RESID 350 (T): CB 69.914 69.914 68.844 1.070 RESID 350 (T): H 8.351 8.351 8.463 -0.112 RESID 351 (I): N 125.134 125.134 127.124 -1.990 RESID 351 (I): HA 4.640 4.640 4.626 0.014 RESID 351 (I): CA 59.764 59.764 59.631 0.133 RESID 351 (I): CB 41.528 41.528 42.154 -0.626 RESID 351 (I): H 9.122 9.122 9.118 0.004 RESID 352 (E): N 124.856 124.856 126.757 -1.901 RESID 352 (E): HA 5.018 5.018 4.695 0.323 RESID 352 (E): CA 54.444 54.444 55.302 -0.858 RESID 352 (E): CB 32.040 32.040 30.939 1.101 RESID 352 (E): H 8.182 8.182 8.642 -0.460 RESID 353 (K): N 125.146 125.146 122.792 2.354 RESID 353 (K): HA 3.603 3.603 3.195 0.408 RESID 353 (K): CA 56.558 56.558 55.380 1.179 RESID 353 (K): CB 32.862 32.862 32.162 0.700 RESID 353 (K): H 7.979 7.979 7.992 -0.013 RESID 354 (D): N 126.881 126.881 126.740 0.141 RESID 354 (D): HA 4.657 4.657 4.337 0.320 RESID 354 (D): CA 53.240 53.240 55.896 -2.656 RESID 354 (D): CB 41.439 41.439 41.240 0.199 RESID 354 (D): H 8.278 8.278 8.499 -0.221 RESID 355 (G): N 109.705 109.705 106.970 2.735 RESID 355 (G): CA 45.211 45.211 44.866 0.345 RESID 355 (G): H 8.047 8.047 8.168 -0.121 RESID 356 (G): N 107.360 107.360 109.774 -2.414 RESID 356 (G): CA 45.561 45.561 45.119 0.442 RESID 356 (G): H 8.382 8.382 8.915 -0.533 RESID 357 (S): N 114.405 114.405 117.025 -2.620 RESID 357 (S): HA 4.420 4.420 4.667 -0.247 RESID 357 (S): CA 57.440 57.440 57.565 -0.125 RESID 357 (S): CB 64.250 64.250 64.811 -0.561 RESID 357 (S): H 7.848 7.848 8.853 -1.005 RESID 358 (N): N 119.779 119.779 122.411 -2.632 RESID 358 (N): HA 4.791 4.791 4.738 0.053 RESID 358 (N): CA 54.270 54.270 54.326 -0.056 RESID 358 (N): CB 39.487 39.487 39.543 -0.056 RESID 358 (N): H 8.876 8.876 8.964 -0.088 RESID 359 (H): N 120.336 120.336 119.941 0.395 RESID 359 (H): HA 3.345 3.345 4.652 -1.307 RESID 359 (H): CA 53.946 53.946 56.194 -2.248 RESID 359 (H): CB 26.960 26.960 29.095 -2.135 RESID 359 (H): H 7.985 7.985 8.367 -0.382 RESID 360 (M): N 129.038 129.038 124.250 4.788 RESID 360 (M): HA 4.486 4.486 4.777 -0.291 RESID 360 (M): CA 52.448 52.448 54.458 -2.010 RESID 360 (M): CB 30.449 30.449 34.794 -4.346 RESID 360 (M): H 8.736 8.736 8.230 0.506 RESID 361 (V): N 120.803 120.803 118.808 1.995 RESID 361 (V): HA 4.406 4.406 4.408 -0.002 RESID 361 (V): CA 60.918 60.918 60.202 0.716 RESID 361 (V): CB 33.523 33.523 32.843 0.680 RESID 361 (V): H 7.724 7.724 7.928 -0.204 RESID 362 (C): N 130.486 130.486 126.139 4.347 RESID 362 (C): HA 4.061 4.061 4.464 -0.403 RESID 362 (C): CA 61.870 61.870 60.133 1.737 RESID 362 (C): CB 31.457 31.457 28.822 2.635 RESID 362 (C): H 9.336 9.336 8.436 0.900 RESID 363 (R): N 125.072 125.072 126.422 -1.350 RESID 363 (R): HA 4.233 4.233 4.171 0.062 RESID 363 (R): CA 56.645 56.645 57.291 -0.646 RESID 363 (R): CB 30.264 30.264 30.013 0.251 RESID 363 (R): H 7.912 7.912 8.753 -0.841 RESID 364 (N): N 124.371 124.371 120.206 4.165 RESID 364 (N): HA 4.760 4.760 4.656 0.104 RESID 364 (N): CA 53.160 53.160 53.264 -0.104 RESID 364 (N): CB 38.128 38.128 38.920 -0.792 RESID 364 (N): H 9.468 9.468 7.776 1.692 RESID 365 (Q): N 129.368 129.368 125.127 4.241 RESID 365 (Q): HA 3.982 3.982 4.214 -0.232 RESID 365 (Q): CA 58.109 58.109 57.682 0.427 RESID 365 (Q): CB 28.170 28.170 28.038 0.133 RESID 365 (Q): H 9.428 9.428 8.767 0.661 RESID 366 (N): N 115.099 115.099 116.938 -1.839 RESID 366 (N): HA 4.766 4.766 4.712 0.054 RESID 366 (N): CA 53.479 53.479 54.088 -0.609 RESID 366 (N): CB 38.813 38.813 40.386 -1.573 RESID 366 (N): H 7.977 7.977 8.506 -0.529 RESID 367 (C): N 124.097 124.097 118.122 5.975 RESID 367 (C): HA 4.363 4.363 4.722 -0.359 RESID 367 (C): CA 60.880 60.880 59.201 1.679 RESID 367 (C): CB 32.564 32.564 30.175 2.389 RESID 367 (C): H 8.134 8.134 7.803 0.331 RESID 368 (K): N 109.366 109.366 118.336 -8.970 RESID 368 (K): HA 4.175 4.175 4.070 0.105 RESID 368 (K): CA 57.874 57.874 57.083 0.791 RESID 368 (K): CB 29.631 29.631 29.564 0.067 RESID 368 (K): H 7.838 7.838 8.324 -0.486 RESID 369 (A): N 125.636 125.636 121.841 3.795 RESID 369 (A): HA 4.213 4.213 4.372 -0.159 RESID 369 (A): CA 54.250 54.250 52.457 1.793 RESID 369 (A): CB 20.047 20.047 20.265 -0.218 RESID 369 (A): H 8.957 8.957 7.460 1.497 RESID 370 (E): N 117.214 117.214 123.184 -5.970 RESID 370 (E): HA 5.713 5.713 5.316 0.397 RESID 370 (E): CA 54.654 54.654 55.995 -1.341 RESID 370 (E): CB 31.640 31.640 30.957 0.683 RESID 370 (E): H 8.437 8.437 8.582 -0.145 RESID 371 (F): N 122.060 122.060 118.256 3.804 RESID 371 (F): HA 5.586 5.586 5.214 0.372 RESID 371 (F): CA 55.373 55.373 55.303 0.070 RESID 371 (F): CB 41.679 41.679 41.225 0.454 RESID 371 (F): H 8.689 8.689 8.469 0.220 RESID 372 (C): N 122.420 122.420 118.813 3.607 RESID 372 (C): HA 5.232 5.232 4.747 0.485 RESID 372 (C): CA 56.771 56.771 58.162 -1.391 RESID 372 (C): CB 33.620 33.620 29.559 4.061 RESID 372 (C): H 8.686 8.686 8.484 0.202 RESID 373 (W): N 130.488 130.488 127.626 2.862 RESID 373 (W): HA 4.246 4.246 4.721 -0.475 RESID 373 (W): CA 60.476 60.476 59.787 0.689 RESID 373 (W): CB 31.934 31.934 31.112 0.822 RESID 373 (W): H 9.841 9.841 8.897 0.944 RESID 374 (V): N 117.253 117.253 114.029 3.224 RESID 374 (V): HA 3.480 3.480 4.241 -0.761 RESID 374 (V): CA 66.315 66.315 64.681 1.634 RESID 374 (V): CB 32.890 32.890 31.201 1.689 RESID 374 (V): H 8.979 8.979 7.956 1.023 RESID 375 (C): N 116.139 116.139 112.602 3.537 RESID 375 (C): HA 4.873 4.873 4.681 0.192 RESID 375 (C): CA 58.459 58.459 57.224 1.235 RESID 375 (C): CB 32.060 32.060 28.910 3.150 RESID 375 (C): H 8.136 8.136 7.414 0.722 RESID 376 (L): N 120.432 120.432 120.892 -0.460 RESID 376 (L): HA 4.467 4.467 4.486 -0.019 RESID 376 (L): CA 57.196 57.196 55.635 1.561 RESID 376 (L): CB 39.038 39.038 40.063 -1.025 RESID 376 (L): H 8.424 8.424 7.653 0.771 RESID 377 (G): N 111.781 111.781 106.994 4.787 RESID 377 (G): CA 43.562 43.562 43.942 -0.380 RESID 377 (G): H 9.332 9.332 7.787 1.545 RESID 378 (P): HA 4.720 4.720 4.401 0.319 RESID 378 (P): CA 62.727 62.727 62.158 0.569 RESID 378 (P): CB 31.920 31.920 32.861 -0.941 RESID 379 (W): N 122.708 122.708 120.027 2.681 RESID 379 (W): HA 4.157 4.157 4.491 -0.334 RESID 379 (W): CA 59.752 59.752 58.965 0.787 RESID 379 (W): CB 30.060 30.060 28.314 1.746 RESID 379 (W): H 8.143 8.143 8.272 -0.129 RESID 380 (E): N 118.643 118.643 122.131 -3.488 RESID 380 (E): HA 3.880 3.880 3.997 -0.117 RESID 380 (E): CA 62.360 62.360 60.972 1.388 RESID 380 (E): CB 27.640 27.640 27.156 0.484 RESID 380 (E): H 9.078 9.078 8.085 0.993 RESID 381 (P): HA 4.181 4.181 4.135 0.046 RESID 381 (P): CA 65.126 65.126 65.755 -0.629 RESID 381 (P): CB 30.998 30.998 31.029 -0.031 RESID 382 (H): N 114.442 114.442 116.882 -2.440 RESID 382 (H): HA 3.630 3.630 4.455 -0.825 RESID 382 (H): CA 58.814 58.814 58.694 0.120 RESID 382 (H): CB 26.032 26.032 28.792 -2.760 RESID 382 (H): H 7.991 7.991 7.782 0.209 RESID 383 (G): N 107.158 107.158 105.678 1.480 RESID 383 (G): CA 45.699 45.699 46.108 -0.409 RESID 383 (G): H 7.870 7.870 8.147 -0.277 RESID 384 (S): N 116.650 116.650 117.692 -1.042 RESID 384 (S): HA 4.286 4.286 4.307 -0.021 RESID 384 (S): CA 57.759 57.759 60.550 -2.791 RESID 384 (S): CB 63.780 63.780 63.843 -0.062 RESID 384 (S): H 7.594 7.594 7.741 -0.147 RESID 385 (A): N 125.612 125.612 120.356 5.256 RESID 385 (A): HA 4.234 4.234 4.449 -0.215 RESID 385 (A): CA 53.282 53.282 51.780 1.502 RESID 385 (A): CB 18.298 18.298 20.226 -1.928 RESID 385 (A): H 8.366 8.366 7.606 0.760 RESID 386 (W): N 114.748 114.748 121.976 -7.228 RESID 386 (W): HA 4.604 4.604 4.818 -0.214 RESID 386 (W): CA 56.654 56.654 56.890 -0.236 RESID 386 (W): CB 29.116 29.116 29.115 0.001 RESID 386 (W): H 7.365 7.365 8.583 -1.218 RESID 387 (Y): N 120.590 120.590 124.187 -3.597 RESID 387 (Y): HA 4.255 4.255 4.689 -0.434 RESID 387 (Y): CA 58.600 58.600 55.495 3.106 RESID 387 (Y): CB 39.340 39.340 39.059 0.281 RESID 387 (Y): H 7.320 7.320 8.340 -1.020 RESID 388 (N): N 123.078 123.078 119.843 3.235 RESID 388 (N): HA 4.694 4.694 4.510 0.184 RESID 388 (N): CA 52.800 52.800 52.984 -0.184 RESID 388 (N): CB 39.700 39.700 37.663 2.037 RESID 388 (N): H 7.625 7.625 8.601 -0.976 RESID 389 (C): N 124.806 124.806 122.986 1.820 RESID 389 (C): HA 4.293 4.293 3.644 0.649 RESID 389 (C): CA 60.400 60.400 58.327 2.073 RESID 389 (C): CB 29.700 29.700 27.530 2.170 RESID 389 (C): H 8.054 8.054 7.928 0.126 RESID 390 (N): N 123.811 123.811 127.534 -3.723 RESID 390 (N): HA 4.793 4.793 4.532 0.261 RESID 390 (N): CA 53.100 53.100 54.373 -1.273 RESID 390 (N): CB 39.300 39.300 38.557 0.743 RESID 390 (N): H 8.352 8.352 8.673 -0.321 RESID 391 (R): N 121.091 121.091 122.742 -1.651 RESID 391 (R): HA 4.248 4.248 4.473 -0.225 RESID 391 (R): CA 56.440 56.440 55.377 1.063 RESID 391 (R): CB 30.650 30.650 32.062 -1.412 RESID 391 (R): H 8.271 8.271 7.981 0.290 RESID 392 (Y): N 120.924 120.924 115.654 5.270 RESID 392 (Y): HA 4.552 4.552 4.774 -0.222 RESID 392 (Y): CA 58.200 58.200 58.032 0.168 RESID 392 (Y): CB 38.700 38.700 38.761 -0.061 RESID 392 (Y): H 8.044 8.044 8.210 -0.166 RESID 393 (N): N 120.939 120.939 118.943 1.996 RESID 393 (N): HA 4.687 4.687 4.509 0.178 RESID 393 (N): CA 53.200 53.200 53.946 -0.746 RESID 393 (N): CB 39.200 39.200 38.253 0.947 RESID 393 (N): H 8.193 8.193 7.480 0.713 RESID 394 (E): N 121.261 121.261 117.819 3.442 RESID 394 (E): CA 56.700 56.700 56.854 -0.154 RESID 394 (E): CB 30.300 30.300 30.387 -0.087 RESID 394 (E): H 8.250 8.250 7.915 0.335 RESID 395 (D): N 121.056 121.056 120.157 0.899 RESID 395 (D): HA 4.262 4.262 4.623 -0.361 RESID 395 (D): CA 54.400 54.400 54.244 0.156 RESID 395 (D): CB 41.200 41.200 41.508 -0.308 RESID 395 (D): H 8.316 8.316 8.421 -0.105 N HA C CA CB H RESID 325 (K): 0.414 0.168 ----- 0.706 0.992 0.045 RESID 326 (K): 0.241 -0.142 ----- 1.142 -1.389 0.034 RESID 327 (C): -1.928 0.192 ----- -1.629 0.505 -0.202 RESID 328 (D): -3.860 -0.116 ----- 1.122 -0.496 -0.047 RESID 329 (D): -4.497 0.055 ----- 0.680 -0.896 0.025 RESID 330 (D): ----- ----- ----- 0.646 -1.048 ----- RESID 331 (S): -3.052 -0.064 ----- 1.161 2.383 -0.216 RESID 332 (E): 1.566 0.309 ----- -0.279 1.559 0.204 RESID 333 (T): -0.583 -0.316 ----- 1.423 1.506 -1.202 RESID 334 (S): -3.806 -0.190 ----- 1.144 1.546 0.341 RESID 335 (N): -3.146 0.009 ----- -2.622 -0.204 -0.062 RESID 336 (W): 2.107 -0.028 ----- -0.718 0.155 -0.411 RESID 337 (I): 2.027 1.153 ----- -2.314 1.826 0.502 RESID 338 (A): 5.299 -0.086 ----- -1.341 0.617 0.543 RESID 339 (A): 1.844 0.225 ----- -1.391 0.220 0.536 RESID 340 (N): 2.843 -0.230 ----- 0.483 -1.083 0.451 RESID 341 (T): 0.036 -0.072 ----- 0.007 0.162 0.357 RESID 342 (K): 0.609 -0.132 ----- 1.104 0.576 -0.471 RESID 343 (E): -0.846 -0.286 ----- -0.314 -0.326 -0.670 RESID 344 (C): 1.985 -0.374 ----- -0.716 3.420 -0.040 RESID 345 (P): ----- -0.118 ----- -0.031 1.107 ----- RESID 346 (K): 5.389 -0.003 ----- -0.021 -0.180 1.570 RESID 347 (C): 6.754 0.204 ----- 1.508 3.535 1.069 RESID 348 (H): -0.209 0.221 ----- 0.783 -0.713 0.018 RESID 349 (V): 1.863 0.043 ----- 1.737 -0.918 1.093 RESID 350 (T): 1.011 -0.197 ----- 1.169 1.070 -0.112 RESID 351 (I): -1.990 0.014 ----- 0.133 -0.626 0.004 RESID 352 (E): -1.901 0.323 ----- -0.858 1.101 -0.460 RESID 353 (K): 2.354 0.408 ----- 1.179 0.700 -0.013 RESID 354 (D): 0.141 0.320 ----- -2.656 0.199 -0.221 RESID 355 (G): 2.735 ----- ----- 0.345 ----- -0.121 RESID 356 (G): -2.414 ----- ----- 0.442 ----- -0.533 RESID 357 (S): -2.620 -0.247 ----- -0.125 -0.561 -1.005 RESID 358 (N): -2.632 0.053 ----- -0.056 -0.056 -0.088 RESID 359 (H): 0.395 -1.307 ----- -2.248 -2.135 -0.382 RESID 360 (M): 4.788 -0.291 ----- -2.010 -4.346 0.506 RESID 361 (V): 1.995 -0.002 ----- 0.716 0.680 -0.204 RESID 362 (C): 4.347 -0.403 ----- 1.737 2.635 0.900 RESID 363 (R): -1.350 0.062 ----- -0.646 0.251 -0.841 RESID 364 (N): 4.165 0.104 ----- -0.104 -0.792 1.692 RESID 365 (Q): 4.241 -0.232 ----- 0.427 0.133 0.661 RESID 366 (N): -1.839 0.054 ----- -0.609 -1.573 -0.529 RESID 367 (C): 5.975 -0.359 ----- 1.679 2.389 0.331 RESID 368 (K): -8.970 0.105 ----- 0.791 0.067 -0.486 RESID 369 (A): 3.795 -0.159 ----- 1.793 -0.218 1.497 RESID 370 (E): -5.970 0.397 ----- -1.341 0.683 -0.145 RESID 371 (F): 3.804 0.372 ----- 0.070 0.454 0.220 RESID 372 (C): 3.607 0.485 ----- -1.391 4.061 0.202 RESID 373 (W): 2.862 -0.475 ----- 0.689 0.822 0.944 RESID 374 (V): 3.224 -0.761 ----- 1.634 1.689 1.023 RESID 375 (C): 3.537 0.192 ----- 1.235 3.150 0.722 RESID 376 (L): -0.460 -0.019 ----- 1.561 -1.025 0.771 RESID 377 (G): 4.787 ----- ----- -0.380 ----- 1.545 RESID 378 (P): ----- 0.319 ----- 0.569 -0.941 ----- RESID 379 (W): 2.681 -0.334 ----- 0.787 1.746 -0.129 RESID 380 (E): -3.488 -0.117 ----- 1.388 0.484 0.993 RESID 381 (P): ----- 0.046 ----- -0.629 -0.031 ----- RESID 382 (H): -2.440 -0.825 ----- 0.120 -2.760 0.209 RESID 383 (G): 1.480 ----- ----- -0.409 ----- -0.277 RESID 384 (S): -1.042 -0.021 ----- -2.791 -0.062 -0.147 RESID 385 (A): 5.256 -0.215 ----- 1.502 -1.928 0.760 RESID 386 (W): -7.228 -0.214 ----- -0.236 0.001 -1.218 RESID 387 (Y): -3.597 -0.434 ----- 3.106 0.281 -1.020 RESID 388 (N): 3.235 0.184 ----- -0.184 2.037 -0.976 RESID 389 (C): 1.820 0.649 ----- 2.073 2.170 0.126 RESID 390 (N): -3.723 0.261 ----- -1.273 0.743 -0.321 RESID 391 (R): -1.651 -0.225 ----- 1.063 -1.412 0.290 RESID 392 (Y): 5.270 -0.222 ----- 0.168 -0.061 -0.166 RESID 393 (N): 1.996 0.178 ----- -0.746 0.947 0.713 RESID 394 (E): 3.442 ----- ----- -0.154 -0.087 0.335 RESID 395 (D): 0.899 -0.361 ----- 0.156 -0.308 -0.105 DATA CS_STAT_INFO N RMS: 3.409 ppm Count: 67 Average Difference: -0.621 +/- 3.378 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 73 Average Difference: 0.036 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 72 Average Difference: -0.145 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.502 ppm Count: 68 Average Difference: -0.332 +/- 1.476 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 67 Average Difference: -0.126 +/- 0.660 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.044 0.419 RESID 324 (S): CB 64.065 64.065 64.157 -0.092 RESID 325 (K): N 123.560 123.560 122.456 1.104 RESID 325 (K): HA 4.519 4.519 4.601 -0.082 RESID 325 (K): CA 56.536 56.536 55.519 1.017 RESID 325 (K): CB 33.117 33.117 33.385 -0.268 RESID 325 (K): H 8.444 8.444 8.400 0.044 RESID 326 (K): N 123.888 123.888 121.844 2.044 RESID 326 (K): HA 4.363 4.363 4.709 -0.346 RESID 326 (K): CA 56.617 56.617 55.682 0.935 RESID 326 (K): CB 33.080 33.080 34.508 -1.428 RESID 326 (K): H 8.516 8.516 8.477 0.039 RESID 327 (C): N 120.545 120.545 118.907 1.638 RESID 327 (C): HA 4.505 4.505 4.695 -0.190 RESID 327 (C): CA 58.350 58.350 58.418 -0.068 RESID 327 (C): CB 28.230 28.230 29.545 -1.315 RESID 327 (C): H 8.464 8.464 8.807 -0.343 RESID 328 (D): N 122.777 122.777 120.463 2.314 RESID 328 (D): HA 4.534 4.534 4.547 -0.013 RESID 328 (D): CA 54.556 54.556 53.774 0.782 RESID 328 (D): CB 40.982 40.982 39.871 1.111 RESID 328 (D): H 8.462 8.462 8.430 0.032 RESID 329 (D): N 120.251 120.251 122.460 -2.209 RESID 329 (D): HA 4.627 4.627 4.489 0.138 RESID 329 (D): CA 54.556 54.556 56.127 -1.571 RESID 329 (D): CB 41.265 41.265 41.384 -0.119 RESID 329 (D): H 8.175 8.175 7.625 0.550 RESID 330 (D): CA 54.544 54.544 55.903 -1.359 RESID 330 (D): CB 40.862 40.862 39.527 1.335 RESID 331 (S): N 116.113 116.113 116.914 -0.801 RESID 331 (S): HA 4.369 4.369 4.435 -0.066 RESID 331 (S): CA 59.415 59.415 59.254 0.161 RESID 331 (S): CB 63.815 63.815 62.579 1.236 RESID 331 (S): H 8.306 8.306 7.813 0.493 RESID 332 (E): N 122.479 122.479 118.048 4.431 RESID 332 (E): HA 4.348 4.348 3.944 0.404 RESID 332 (E): CA 57.103 57.103 57.874 -0.771 RESID 332 (E): CB 30.020 30.020 28.660 1.360 RESID 332 (E): H 8.452 8.452 8.299 0.153 RESID 333 (T): N 114.075 114.075 109.721 4.354 RESID 333 (T): HA 4.280 4.280 4.410 -0.130 RESID 333 (T): CA 62.585 62.585 62.013 0.572 RESID 333 (T): CB 69.714 69.714 68.331 1.383 RESID 333 (T): H 8.107 8.107 8.122 -0.015 RESID 334 (S): N 117.720 117.720 119.089 -1.369 RESID 334 (S): HA 4.391 4.391 4.638 -0.247 RESID 334 (S): CA 59.127 59.127 58.368 0.758 RESID 334 (S): CB 63.502 63.502 61.616 1.886 RESID 334 (S): H 8.281 8.281 8.303 -0.022 RESID 335 (N): N 120.849 120.849 122.915 -2.066 RESID 335 (N): HA 4.685 4.685 4.562 0.123 RESID 335 (N): CA 53.725 53.725 57.022 -3.297 RESID 335 (N): CB 38.865 38.865 38.775 0.090 RESID 335 (N): H 8.364 8.364 8.231 0.133 RESID 336 (W): N 121.716 121.716 119.072 2.644 RESID 336 (W): HA 4.600 4.600 4.541 0.059 RESID 336 (W): CA 58.250 58.250 59.579 -1.329 RESID 336 (W): CB 29.442 29.442 29.391 0.051 RESID 336 (W): H 8.071 8.071 8.562 -0.491 RESID 337 (I): N 122.887 122.887 120.808 2.079 RESID 337 (I): HA 3.966 3.966 2.972 0.994 RESID 337 (I): CA 61.674 61.674 63.156 -1.482 RESID 337 (I): CB 38.805 38.805 36.275 2.530 RESID 337 (I): H 7.920 7.920 7.150 0.770 RESID 338 (A): N 126.913 126.913 122.712 4.201 RESID 338 (A): HA 4.184 4.184 4.229 -0.045 RESID 338 (A): CA 53.057 53.057 54.685 -1.628 RESID 338 (A): CB 19.087 19.087 18.489 0.598 RESID 338 (A): H 8.099 8.099 7.879 0.220 RESID 339 (A): N 122.081 122.081 118.839 3.242 RESID 339 (A): HA 4.364 4.364 4.181 0.183 RESID 339 (A): CA 52.892 52.892 53.915 -1.023 RESID 339 (A): CB 19.423 19.423 19.198 0.225 RESID 339 (A): H 8.119 8.119 7.582 0.537 RESID 340 (N): N 117.397 117.397 114.752 2.645 RESID 340 (N): HA 5.008 5.008 5.389 -0.381 RESID 340 (N): CA 53.423 53.423 53.028 0.395 RESID 340 (N): CB 39.299 39.299 40.107 -0.808 RESID 340 (N): H 8.425 8.425 7.766 0.659 RESID 341 (T): N 111.761 111.761 112.170 -0.409 RESID 341 (T): HA 5.387 5.387 5.427 -0.040 RESID 341 (T): CA 61.310 61.310 61.260 0.050 RESID 341 (T): CB 71.825 71.825 71.026 0.799 RESID 341 (T): H 7.800 7.800 7.442 0.358 RESID 342 (K): N 122.431 122.431 122.802 -0.371 RESID 342 (K): HA 4.542 4.542 4.742 -0.200 RESID 342 (K): CA 55.551 55.551 54.416 1.135 RESID 342 (K): CB 37.098 37.098 36.133 0.965 RESID 342 (K): H 8.764 8.764 9.240 -0.476 RESID 343 (E): N 118.450 118.450 119.155 -0.705 RESID 343 (E): HA 4.626 4.626 5.040 -0.414 RESID 343 (E): CA 54.605 54.605 54.927 -0.322 RESID 343 (E): CB 32.034 32.034 32.648 -0.614 RESID 343 (E): H 7.840 7.840 8.432 -0.592 RESID 344 (C): N 124.814 124.814 122.950 1.864 RESID 344 (C): HA 3.861 3.861 4.123 -0.262 RESID 344 (C): CA 56.215 56.215 57.005 -0.790 RESID 344 (C): CB 31.072 31.072 28.156 2.916 RESID 344 (C): H 8.442 8.442 8.434 0.008 RESID 345 (P): HA 4.133 4.133 4.261 -0.128 RESID 345 (P): CA 63.482 63.482 63.540 -0.058 RESID 345 (P): CB 32.365 32.365 31.226 1.139 RESID 346 (K): N 121.802 121.802 116.597 5.205 RESID 346 (K): HA 4.339 4.339 4.322 0.017 RESID 346 (K): CA 56.990 56.990 56.923 0.067 RESID 346 (K): CB 33.247 33.247 33.249 -0.002 RESID 346 (K): H 9.097 9.097 7.463 1.634 RESID 347 (C): N 119.802 119.802 113.279 6.523 RESID 347 (C): HA 4.843 4.843 4.641 0.202 RESID 347 (C): CA 59.186 59.186 57.760 1.426 RESID 347 (C): CB 31.533 31.533 28.206 3.327 RESID 347 (C): H 8.579 8.579 7.526 1.053 RESID 348 (H): N 116.272 116.272 116.920 -0.648 RESID 348 (H): HA 4.455 4.455 4.301 0.154 RESID 348 (H): CA 57.580 57.580 56.676 0.904 RESID 348 (H): CB 25.861 25.861 26.689 -0.828 RESID 348 (H): H 7.677 7.677 7.648 0.029 RESID 349 (V): N 121.807 121.807 120.123 1.684 RESID 349 (V): HA 4.262 4.262 4.270 -0.008 RESID 349 (V): CA 63.720 63.720 61.409 2.311 RESID 349 (V): CB 32.061 32.061 32.380 -0.319 RESID 349 (V): H 8.419 8.419 7.469 0.950 RESID 350 (T): N 121.010 121.010 120.195 0.815 RESID 350 (T): HA 4.498 4.498 4.670 -0.172 RESID 350 (T): CA 64.184 64.184 62.969 1.215 RESID 350 (T): CB 69.914 69.914 68.676 1.238 RESID 350 (T): H 8.351 8.351 8.530 -0.179 RESID 351 (I): N 125.134 125.134 126.541 -1.407 RESID 351 (I): HA 4.640 4.640 4.649 -0.009 RESID 351 (I): CA 59.764 59.764 59.620 0.145 RESID 351 (I): CB 41.528 41.528 42.127 -0.599 RESID 351 (I): H 9.122 9.122 9.206 -0.084 RESID 352 (E): N 124.856 124.856 125.813 -0.957 RESID 352 (E): HA 5.018 5.018 4.671 0.347 RESID 352 (E): CA 54.444 54.444 55.092 -0.648 RESID 352 (E): CB 32.040 32.040 31.986 0.054 RESID 352 (E): H 8.182 8.182 8.604 -0.422 RESID 353 (K): N 125.146 125.146 121.832 3.314 RESID 353 (K): HA 3.603 3.603 3.700 -0.097 RESID 353 (K): CA 56.558 56.558 55.081 1.477 RESID 353 (K): CB 32.862 32.862 32.067 0.795 RESID 353 (K): H 7.979 7.979 7.762 0.217 RESID 354 (D): N 126.881 126.881 123.936 2.945 RESID 354 (D): HA 4.657 4.657 4.505 0.152 RESID 354 (D): CA 53.240 53.240 53.932 -0.692 RESID 354 (D): CB 41.439 41.439 41.240 0.199 RESID 354 (D): H 8.278 8.278 8.560 -0.282 RESID 355 (G): N 109.705 109.705 105.760 3.945 RESID 355 (G): CA 45.211 45.211 43.933 1.278 RESID 355 (G): H 8.047 8.047 7.588 0.459 RESID 356 (G): N 107.360 107.360 110.681 -3.321 RESID 356 (G): CA 45.561 45.561 45.554 0.007 RESID 356 (G): H 8.382 8.382 8.383 -0.001 RESID 357 (S): N 114.405 114.405 119.378 -4.973 RESID 357 (S): HA 4.420 4.420 4.025 0.395 RESID 357 (S): CA 57.440 57.440 58.178 -0.738 RESID 357 (S): CB 64.250 64.250 63.835 0.415 RESID 357 (S): H 7.848 7.848 8.258 -0.410 RESID 358 (N): N 119.779 119.779 121.282 -1.503 RESID 358 (N): HA 4.791 4.791 4.666 0.125 RESID 358 (N): CA 54.270 54.270 54.679 -0.409 RESID 358 (N): CB 39.487 39.487 38.965 0.522 RESID 358 (N): H 8.876 8.876 8.873 0.003 RESID 359 (H): N 120.336 120.336 119.722 0.614 RESID 359 (H): HA 3.345 3.345 4.412 -1.067 RESID 359 (H): CA 53.946 53.946 56.643 -2.697 RESID 359 (H): CB 26.960 26.960 29.616 -2.656 RESID 359 (H): H 7.985 7.985 8.285 -0.300 RESID 360 (M): N 129.038 129.038 123.385 5.653 RESID 360 (M): HA 4.486 4.486 4.870 -0.384 RESID 360 (M): CA 52.448 52.448 53.861 -1.413 RESID 360 (M): CB 30.449 30.449 36.351 -5.902 RESID 360 (M): H 8.736 8.736 8.071 0.665 RESID 361 (V): N 120.803 120.803 119.055 1.748 RESID 361 (V): HA 4.406 4.406 4.430 -0.024 RESID 361 (V): CA 60.918 60.918 60.068 0.850 RESID 361 (V): CB 33.523 33.523 34.558 -1.035 RESID 361 (V): H 7.724 7.724 7.881 -0.157 RESID 362 (C): N 130.486 130.486 127.142 3.344 RESID 362 (C): HA 4.061 4.061 4.511 -0.450 RESID 362 (C): CA 61.870 61.870 60.621 1.249 RESID 362 (C): CB 31.457 31.457 28.136 3.321 RESID 362 (C): H 9.336 9.336 8.818 0.518 RESID 363 (R): N 125.072 125.072 126.005 -0.933 RESID 363 (R): HA 4.233 4.233 4.365 -0.132 RESID 363 (R): CA 56.645 56.645 55.683 0.962 RESID 363 (R): CB 30.264 30.264 29.806 0.458 RESID 363 (R): H 7.912 7.912 8.739 -0.827 RESID 364 (N): N 124.371 124.371 120.901 3.470 RESID 364 (N): HA 4.760 4.760 4.653 0.107 RESID 364 (N): CA 53.160 53.160 53.285 -0.125 RESID 364 (N): CB 38.128 38.128 39.373 -1.244 RESID 364 (N): H 9.468 9.468 7.735 1.733 RESID 365 (Q): N 129.368 129.368 125.766 3.602 RESID 365 (Q): HA 3.982 3.982 4.126 -0.144 RESID 365 (Q): CA 58.109 58.109 57.882 0.227 RESID 365 (Q): CB 28.170 28.170 28.165 0.005 RESID 365 (Q): H 9.428 9.428 8.761 0.667 RESID 366 (N): N 115.099 115.099 116.821 -1.722 RESID 366 (N): HA 4.766 4.766 4.673 0.093 RESID 366 (N): CA 53.479 53.479 54.699 -1.220 RESID 366 (N): CB 38.813 38.813 39.570 -0.757 RESID 366 (N): H 7.977 7.977 8.392 -0.415 RESID 367 (C): N 124.097 124.097 117.843 6.254 RESID 367 (C): HA 4.363 4.363 4.705 -0.342 RESID 367 (C): CA 60.880 60.880 59.175 1.705 RESID 367 (C): CB 32.564 32.564 30.086 2.478 RESID 367 (C): H 8.134 8.134 7.804 0.330 RESID 368 (K): N 109.366 109.366 118.818 -9.452 RESID 368 (K): HA 4.175 4.175 4.097 0.078 RESID 368 (K): CA 57.874 57.874 57.120 0.754 RESID 368 (K): CB 29.631 29.631 29.729 -0.098 RESID 368 (K): H 7.838 7.838 8.279 -0.441 RESID 369 (A): N 125.636 125.636 121.469 4.167 RESID 369 (A): HA 4.213 4.213 4.559 -0.346 RESID 369 (A): CA 54.250 54.250 51.531 2.719 RESID 369 (A): CB 20.047 20.047 20.451 -0.404 RESID 369 (A): H 8.957 8.957 7.483 1.474 RESID 370 (E): N 117.214 117.214 124.086 -6.872 RESID 370 (E): HA 5.713 5.713 4.921 0.792 RESID 370 (E): CA 54.654 54.654 56.853 -2.199 RESID 370 (E): CB 31.640 31.640 30.613 1.027 RESID 370 (E): H 8.437 8.437 8.806 -0.369 RESID 371 (F): N 122.060 122.060 117.722 4.338 RESID 371 (F): HA 5.586 5.586 5.275 0.311 RESID 371 (F): CA 55.373 55.373 56.058 -0.685 RESID 371 (F): CB 41.679 41.679 40.877 0.802 RESID 371 (F): H 8.689 8.689 8.574 0.115 RESID 372 (C): N 122.420 122.420 119.017 3.403 RESID 372 (C): HA 5.232 5.232 4.772 0.460 RESID 372 (C): CA 56.771 56.771 58.313 -1.542 RESID 372 (C): CB 33.620 33.620 29.666 3.954 RESID 372 (C): H 8.686 8.686 8.685 0.001 RESID 373 (W): N 130.488 130.488 127.747 2.741 RESID 373 (W): HA 4.246 4.246 4.632 -0.386 RESID 373 (W): CA 60.476 60.476 60.087 0.389 RESID 373 (W): CB 31.934 31.934 30.385 1.549 RESID 373 (W): H 9.841 9.841 8.694 1.147 RESID 374 (V): N 117.253 117.253 117.078 0.175 RESID 374 (V): HA 3.480 3.480 3.655 -0.175 RESID 374 (V): CA 66.315 66.315 66.116 0.199 RESID 374 (V): CB 32.890 32.890 31.704 1.186 RESID 374 (V): H 8.979 8.979 7.825 1.154 RESID 375 (C): N 116.139 116.139 113.289 2.850 RESID 375 (C): HA 4.873 4.873 4.506 0.367 RESID 375 (C): CA 58.459 58.459 57.662 0.797 RESID 375 (C): CB 32.060 32.060 27.978 4.082 RESID 375 (C): H 8.136 8.136 7.518 0.618 RESID 376 (L): N 120.432 120.432 119.426 1.006 RESID 376 (L): HA 4.467 4.467 4.578 -0.111 RESID 376 (L): CA 57.196 57.196 55.446 1.750 RESID 376 (L): CB 39.038 39.038 40.279 -1.240 RESID 376 (L): H 8.424 8.424 7.849 0.575 RESID 377 (G): N 111.781 111.781 106.790 4.991 RESID 377 (G): CA 43.562 43.562 43.698 -0.136 RESID 377 (G): H 9.332 9.332 7.592 1.740 RESID 378 (P): HA 4.720 4.720 4.388 0.332 RESID 378 (P): CA 62.727 62.727 62.906 -0.178 RESID 378 (P): CB 31.920 31.920 32.747 -0.827 RESID 379 (W): N 122.708 122.708 119.888 2.820 RESID 379 (W): HA 4.157 4.157 4.572 -0.415 RESID 379 (W): CA 59.752 59.752 59.136 0.616 RESID 379 (W): CB 30.060 30.060 28.578 1.482 RESID 379 (W): H 8.143 8.143 8.258 -0.115 RESID 380 (E): N 118.643 118.643 122.324 -3.681 RESID 380 (E): HA 3.880 3.880 4.053 -0.173 RESID 380 (E): CA 62.360 62.360 60.777 1.583 RESID 380 (E): CB 27.640 27.640 26.875 0.765 RESID 380 (E): H 9.078 9.078 8.017 1.061 RESID 381 (P): HA 4.181 4.181 4.147 0.034 RESID 381 (P): CA 65.126 65.126 64.632 0.494 RESID 381 (P): CB 30.998 30.998 31.190 -0.192 RESID 382 (H): N 114.442 114.442 115.133 -0.691 RESID 382 (H): HA 3.630 3.630 4.960 -1.330 RESID 382 (H): CA 58.814 58.814 56.333 2.481 RESID 382 (H): CB 26.032 26.032 29.696 -3.664 RESID 382 (H): H 7.991 7.991 7.489 0.502 RESID 383 (G): N 107.158 107.158 108.885 -1.727 RESID 383 (G): CA 45.699 45.699 45.682 0.017 RESID 383 (G): H 7.870 7.870 7.923 -0.053 RESID 384 (S): N 116.650 116.650 117.056 -0.406 RESID 384 (S): HA 4.286 4.286 4.250 0.036 RESID 384 (S): CA 57.759 57.759 60.295 -2.536 RESID 384 (S): CB 63.780 63.780 63.328 0.452 RESID 384 (S): H 7.594 7.594 7.929 -0.335 RESID 385 (A): N 125.612 125.612 120.871 4.741 RESID 385 (A): HA 4.234 4.234 4.405 -0.171 RESID 385 (A): CA 53.282 53.282 51.531 1.751 RESID 385 (A): CB 18.298 18.298 20.080 -1.782 RESID 385 (A): H 8.366 8.366 7.166 1.200 RESID 386 (W): N 114.748 114.748 121.841 -7.093 RESID 386 (W): HA 4.604 4.604 4.727 -0.123 RESID 386 (W): CA 56.654 56.654 56.883 -0.229 RESID 386 (W): CB 29.116 29.116 28.784 0.332 RESID 386 (W): H 7.365 7.365 8.633 -1.268 RESID 387 (Y): N 120.590 120.590 124.402 -3.812 RESID 387 (Y): HA 4.255 4.255 4.434 -0.179 RESID 387 (Y): CA 58.600 58.600 58.333 0.267 RESID 387 (Y): CB 39.340 39.340 39.060 0.280 RESID 387 (Y): H 7.320 7.320 8.113 -0.793 RESID 388 (N): N 123.078 123.078 124.108 -1.030 RESID 388 (N): HA 4.694 4.694 4.497 0.197 RESID 388 (N): CA 52.800 52.800 53.834 -1.034 RESID 388 (N): CB 39.700 39.700 38.758 0.942 RESID 388 (N): H 7.625 7.625 8.967 -1.342 RESID 389 (C): N 124.806 124.806 113.337 11.469 RESID 389 (C): HA 4.293 4.293 3.150 1.143 RESID 389 (C): CA 60.400 60.400 57.841 2.559 RESID 389 (C): CB 29.700 29.700 24.943 4.757 RESID 389 (C): H 8.054 8.054 6.964 1.090 RESID 390 (N): N 123.811 123.811 113.407 10.404 RESID 390 (N): HA 4.793 4.793 4.512 0.281 RESID 390 (N): CA 53.100 53.100 54.236 -1.137 RESID 390 (N): CB 39.300 39.300 37.588 1.712 RESID 390 (N): H 8.352 8.352 8.105 0.247 RESID 391 (R): N 121.091 121.091 121.555 -0.464 RESID 391 (R): HA 4.248 4.248 4.505 -0.257 RESID 391 (R): CA 56.440 56.440 54.629 1.811 RESID 391 (R): CB 30.650 30.650 30.727 -0.077 RESID 391 (R): H 8.271 8.271 9.088 -0.817 RESID 392 (Y): N 120.924 120.924 116.385 4.539 RESID 392 (Y): HA 4.552 4.552 4.757 -0.205 RESID 392 (Y): CA 58.200 58.200 58.245 -0.045 RESID 392 (Y): CB 38.700 38.700 39.133 -0.433 RESID 392 (Y): H 8.044 8.044 7.640 0.404 RESID 393 (N): N 120.939 120.939 118.709 2.230 RESID 393 (N): HA 4.687 4.687 4.682 0.005 RESID 393 (N): CA 53.200 53.200 52.940 0.260 RESID 393 (N): CB 39.200 39.200 38.902 0.298 RESID 393 (N): H 8.193 8.193 8.012 0.181 RESID 394 (E): N 121.261 121.261 120.126 1.135 RESID 394 (E): CA 56.700 56.700 56.356 0.344 RESID 394 (E): CB 30.300 30.300 30.127 0.173 RESID 394 (E): H 8.250 8.250 7.700 0.550 RESID 395 (D): N 121.056 121.056 119.115 1.941 RESID 395 (D): HA 4.262 4.262 4.613 -0.351 RESID 395 (D): CA 54.400 54.400 55.407 -1.007 RESID 395 (D): CB 41.200 41.200 41.289 -0.090 RESID 395 (D): H 8.316 8.316 8.605 -0.289 N HA C CA CB H RESID 325 (K): 1.104 -0.082 ----- 1.017 -0.268 0.044 RESID 326 (K): 2.044 -0.346 ----- 0.935 -1.428 0.039 RESID 327 (C): 1.638 -0.190 ----- -0.068 -1.315 -0.343 RESID 328 (D): 2.314 -0.013 ----- 0.782 1.111 0.032 RESID 329 (D): -2.209 0.138 ----- -1.571 -0.119 0.550 RESID 330 (D): ----- ----- ----- -1.359 1.335 ----- RESID 331 (S): -0.801 -0.066 ----- 0.161 1.236 0.493 RESID 332 (E): 4.431 0.404 ----- -0.771 1.360 0.153 RESID 333 (T): 4.354 -0.130 ----- 0.572 1.383 -0.015 RESID 334 (S): -1.369 -0.247 ----- 0.758 1.886 -0.022 RESID 335 (N): -2.066 0.123 ----- -3.297 0.090 0.133 RESID 336 (W): 2.644 0.059 ----- -1.329 0.051 -0.491 RESID 337 (I): 2.079 0.994 ----- -1.482 2.530 0.770 RESID 338 (A): 4.201 -0.045 ----- -1.628 0.598 0.220 RESID 339 (A): 3.242 0.183 ----- -1.023 0.225 0.537 RESID 340 (N): 2.645 -0.381 ----- 0.395 -0.808 0.659 RESID 341 (T): -0.409 -0.040 ----- 0.050 0.799 0.358 RESID 342 (K): -0.371 -0.200 ----- 1.135 0.965 -0.476 RESID 343 (E): -0.705 -0.414 ----- -0.322 -0.614 -0.592 RESID 344 (C): 1.864 -0.262 ----- -0.790 2.916 0.008 RESID 345 (P): ----- -0.128 ----- -0.058 1.139 ----- RESID 346 (K): 5.205 0.017 ----- 0.067 -0.002 1.634 RESID 347 (C): 6.523 0.202 ----- 1.426 3.327 1.053 RESID 348 (H): -0.648 0.154 ----- 0.904 -0.828 0.029 RESID 349 (V): 1.684 -0.008 ----- 2.311 -0.319 0.950 RESID 350 (T): 0.815 -0.172 ----- 1.215 1.238 -0.179 RESID 351 (I): -1.407 -0.009 ----- 0.145 -0.599 -0.084 RESID 352 (E): -0.957 0.347 ----- -0.648 0.054 -0.422 RESID 353 (K): 3.314 -0.097 ----- 1.477 0.795 0.217 RESID 354 (D): 2.945 0.152 ----- -0.692 0.199 -0.282 RESID 355 (G): 3.945 ----- ----- 1.278 ----- 0.459 RESID 356 (G): -3.321 ----- ----- 0.007 ----- -0.001 RESID 357 (S): -4.973 0.395 ----- -0.738 0.415 -0.410 RESID 358 (N): -1.503 0.125 ----- -0.409 0.522 0.003 RESID 359 (H): 0.614 -1.067 ----- -2.697 -2.656 -0.300 RESID 360 (M): 5.653 -0.384 ----- -1.413 -5.902 0.665 RESID 361 (V): 1.748 -0.024 ----- 0.850 -1.035 -0.157 RESID 362 (C): 3.344 -0.450 ----- 1.249 3.321 0.518 RESID 363 (R): -0.933 -0.132 ----- 0.962 0.458 -0.827 RESID 364 (N): 3.470 0.107 ----- -0.125 -1.244 1.733 RESID 365 (Q): 3.602 -0.144 ----- 0.227 0.005 0.667 RESID 366 (N): -1.722 0.093 ----- -1.220 -0.757 -0.415 RESID 367 (C): 6.254 -0.342 ----- 1.705 2.478 0.330 RESID 368 (K): -9.452 0.078 ----- 0.754 -0.098 -0.441 RESID 369 (A): 4.167 -0.346 ----- 2.719 -0.404 1.474 RESID 370 (E): -6.872 0.792 ----- -2.199 1.027 -0.369 RESID 371 (F): 4.338 0.311 ----- -0.685 0.802 0.115 RESID 372 (C): 3.403 0.460 ----- -1.542 3.954 0.001 RESID 373 (W): 2.741 -0.386 ----- 0.389 1.549 1.147 RESID 374 (V): 0.175 -0.175 ----- 0.199 1.186 1.154 RESID 375 (C): 2.850 0.367 ----- 0.797 4.082 0.618 RESID 376 (L): 1.006 -0.111 ----- 1.750 -1.240 0.575 RESID 377 (G): 4.991 ----- ----- -0.136 ----- 1.740 RESID 378 (P): ----- 0.332 ----- -0.178 -0.827 ----- RESID 379 (W): 2.820 -0.415 ----- 0.616 1.482 -0.115 RESID 380 (E): -3.681 -0.173 ----- 1.583 0.765 1.061 RESID 381 (P): ----- 0.034 ----- 0.494 -0.192 ----- RESID 382 (H): -0.691 -1.330 ----- 2.481 -3.664 0.502 RESID 383 (G): -1.727 ----- ----- 0.017 ----- -0.053 RESID 384 (S): -0.406 0.036 ----- -2.536 0.452 -0.335 RESID 385 (A): 4.741 -0.171 ----- 1.751 -1.782 1.200 RESID 386 (W): -7.093 -0.123 ----- -0.229 0.332 -1.268 RESID 387 (Y): -3.812 -0.179 ----- 0.267 0.280 -0.793 RESID 388 (N): -1.030 0.197 ----- -1.034 0.942 -1.342 RESID 389 (C): 11.469 1.143 ----- 2.559 4.757 1.090 RESID 390 (N): 10.404 0.281 ----- -1.137 1.712 0.247 RESID 391 (R): -0.464 -0.257 ----- 1.811 -0.077 -0.817 RESID 392 (Y): 4.539 -0.205 ----- -0.045 -0.433 0.404 RESID 393 (N): 2.230 0.005 ----- 0.260 0.298 0.181 RESID 394 (E): 1.135 ----- ----- 0.344 0.173 0.550 RESID 395 (D): 1.941 -0.351 ----- -1.007 -0.090 -0.289 DATA CS_STAT_INFO N RMS: 3.841 ppm Count: 67 Average Difference: -1.284 +/- 3.648 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 73 Average Difference: 0.015 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 72 Average Difference: -0.090 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.711 ppm Count: 68 Average Difference: -0.403 +/- 1.675 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 67 Average Difference: -0.201 +/- 0.667 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.070 0.392 RESID 324 (S): CB 64.065 64.065 63.922 0.143 RESID 325 (K): N 123.560 123.560 126.036 -2.476 RESID 325 (K): HA 4.519 4.519 4.295 0.224 RESID 325 (K): CA 56.536 56.536 55.701 0.835 RESID 325 (K): CB 33.117 33.117 32.595 0.522 RESID 325 (K): H 8.444 8.444 8.547 -0.103 RESID 326 (K): N 123.888 123.888 125.371 -1.483 RESID 326 (K): HA 4.363 4.363 4.101 0.262 RESID 326 (K): CA 56.617 56.617 55.920 0.697 RESID 326 (K): CB 33.080 33.080 31.958 1.122 RESID 326 (K): H 8.516 8.516 8.535 -0.019 RESID 327 (C): N 120.545 120.545 125.444 -4.899 RESID 327 (C): HA 4.505 4.505 4.500 0.005 RESID 327 (C): CA 58.350 58.350 58.398 -0.048 RESID 327 (C): CB 28.230 28.230 29.471 -1.240 RESID 327 (C): H 8.464 8.464 8.551 -0.087 RESID 328 (D): N 122.777 122.777 122.192 0.585 RESID 328 (D): HA 4.534 4.534 4.554 -0.020 RESID 328 (D): CA 54.556 54.556 53.759 0.797 RESID 328 (D): CB 40.982 40.982 40.965 0.017 RESID 328 (D): H 8.462 8.462 8.375 0.087 RESID 329 (D): N 120.251 120.251 121.954 -1.703 RESID 329 (D): HA 4.627 4.627 4.563 0.064 RESID 329 (D): CA 54.556 54.556 54.369 0.187 RESID 329 (D): CB 41.265 41.265 41.818 -0.553 RESID 329 (D): H 8.175 8.175 7.698 0.477 RESID 330 (D): CA 54.544 54.544 55.758 -1.214 RESID 330 (D): CB 40.862 40.862 41.414 -0.553 RESID 331 (S): N 116.113 116.113 118.481 -2.368 RESID 331 (S): HA 4.369 4.369 4.504 -0.135 RESID 331 (S): CA 59.415 59.415 58.914 0.501 RESID 331 (S): CB 63.815 63.815 62.787 1.028 RESID 331 (S): H 8.306 8.306 8.638 -0.332 RESID 332 (E): N 122.479 122.479 119.980 2.499 RESID 332 (E): HA 4.348 4.348 4.367 -0.019 RESID 332 (E): CA 57.103 57.103 56.439 0.664 RESID 332 (E): CB 30.020 30.020 27.820 2.200 RESID 332 (E): H 8.452 8.452 8.521 -0.069 RESID 333 (T): N 114.075 114.075 114.487 -0.412 RESID 333 (T): HA 4.280 4.280 4.636 -0.356 RESID 333 (T): CA 62.585 62.585 60.977 1.608 RESID 333 (T): CB 69.714 69.714 69.724 -0.010 RESID 333 (T): H 8.107 8.107 7.562 0.544 RESID 334 (S): N 117.720 117.720 124.701 -6.981 RESID 334 (S): HA 4.391 4.391 4.458 -0.067 RESID 334 (S): CA 59.127 59.127 58.273 0.854 RESID 334 (S): CB 63.502 63.502 63.035 0.467 RESID 334 (S): H 8.281 8.281 8.939 -0.658 RESID 335 (N): N 120.849 120.849 122.535 -1.686 RESID 335 (N): HA 4.685 4.685 4.481 0.204 RESID 335 (N): CA 53.725 53.725 56.670 -2.945 RESID 335 (N): CB 38.865 38.865 38.767 0.097 RESID 335 (N): H 8.364 8.364 7.902 0.462 RESID 336 (W): N 121.716 121.716 118.734 2.982 RESID 336 (W): HA 4.600 4.600 4.640 -0.040 RESID 336 (W): CA 58.250 58.250 59.057 -0.807 RESID 336 (W): CB 29.442 29.442 29.527 -0.085 RESID 336 (W): H 8.071 8.071 8.290 -0.219 RESID 337 (I): N 122.887 122.887 121.651 1.236 RESID 337 (I): HA 3.966 3.966 2.815 1.151 RESID 337 (I): CA 61.674 61.674 64.294 -2.620 RESID 337 (I): CB 38.805 38.805 37.067 1.738 RESID 337 (I): H 7.920 7.920 7.254 0.666 RESID 338 (A): N 126.913 126.913 121.327 5.586 RESID 338 (A): HA 4.184 4.184 4.273 -0.089 RESID 338 (A): CA 53.057 53.057 54.363 -1.306 RESID 338 (A): CB 19.087 19.087 18.469 0.618 RESID 338 (A): H 8.099 8.099 8.181 -0.082 RESID 339 (A): N 122.081 122.081 119.546 2.535 RESID 339 (A): HA 4.364 4.364 4.185 0.179 RESID 339 (A): CA 52.892 52.892 53.892 -1.000 RESID 339 (A): CB 19.423 19.423 19.359 0.064 RESID 339 (A): H 8.119 8.119 7.411 0.708 RESID 340 (N): N 117.397 117.397 115.411 1.986 RESID 340 (N): HA 5.008 5.008 5.343 -0.335 RESID 340 (N): CA 53.423 53.423 53.083 0.340 RESID 340 (N): CB 39.299 39.299 39.506 -0.207 RESID 340 (N): H 8.425 8.425 7.939 0.486 RESID 341 (T): N 111.761 111.761 111.394 0.367 RESID 341 (T): HA 5.387 5.387 5.365 0.022 RESID 341 (T): CA 61.310 61.310 61.125 0.185 RESID 341 (T): CB 71.825 71.825 71.472 0.353 RESID 341 (T): H 7.800 7.800 7.511 0.289 RESID 342 (K): N 122.431 122.431 122.848 -0.417 RESID 342 (K): HA 4.542 4.542 4.682 -0.140 RESID 342 (K): CA 55.551 55.551 54.750 0.801 RESID 342 (K): CB 37.098 37.098 36.345 0.753 RESID 342 (K): H 8.764 8.764 9.252 -0.488 RESID 343 (E): N 118.450 118.450 118.938 -0.488 RESID 343 (E): HA 4.626 4.626 5.007 -0.381 RESID 343 (E): CA 54.605 54.605 54.840 -0.235 RESID 343 (E): CB 32.034 32.034 32.621 -0.587 RESID 343 (E): H 7.840 7.840 8.378 -0.538 RESID 344 (C): N 124.814 124.814 122.495 2.319 RESID 344 (C): HA 3.861 3.861 4.107 -0.246 RESID 344 (C): CA 56.215 56.215 56.483 -0.268 RESID 344 (C): CB 31.072 31.072 28.327 2.745 RESID 344 (C): H 8.442 8.442 8.516 -0.074 RESID 345 (P): HA 4.133 4.133 4.265 -0.132 RESID 345 (P): CA 63.482 63.482 63.491 -0.009 RESID 345 (P): CB 32.365 32.365 31.345 1.020 RESID 346 (K): N 121.802 121.802 116.812 4.990 RESID 346 (K): HA 4.339 4.339 4.288 0.051 RESID 346 (K): CA 56.990 56.990 57.147 -0.157 RESID 346 (K): CB 33.247 33.247 33.262 -0.015 RESID 346 (K): H 9.097 9.097 7.445 1.652 RESID 347 (C): N 119.802 119.802 112.877 6.925 RESID 347 (C): HA 4.843 4.843 4.631 0.212 RESID 347 (C): CA 59.186 59.186 57.767 1.419 RESID 347 (C): CB 31.533 31.533 28.074 3.459 RESID 347 (C): H 8.579 8.579 7.526 1.053 RESID 348 (H): N 116.272 116.272 117.236 -0.964 RESID 348 (H): HA 4.455 4.455 4.288 0.167 RESID 348 (H): CA 57.580 57.580 56.803 0.777 RESID 348 (H): CB 25.861 25.861 26.366 -0.505 RESID 348 (H): H 7.677 7.677 7.673 0.004 RESID 349 (V): N 121.807 121.807 119.739 2.068 RESID 349 (V): HA 4.262 4.262 4.396 -0.134 RESID 349 (V): CA 63.720 63.720 60.511 3.209 RESID 349 (V): CB 32.061 32.061 33.619 -1.558 RESID 349 (V): H 8.419 8.419 7.434 0.985 RESID 350 (T): N 121.010 121.010 120.914 0.096 RESID 350 (T): HA 4.498 4.498 4.648 -0.150 RESID 350 (T): CA 64.184 64.184 62.540 1.644 RESID 350 (T): CB 69.914 69.914 69.018 0.896 RESID 350 (T): H 8.351 8.351 8.353 -0.002 RESID 351 (I): N 125.134 125.134 126.338 -1.204 RESID 351 (I): HA 4.640 4.640 4.636 0.004 RESID 351 (I): CA 59.764 59.764 59.636 0.128 RESID 351 (I): CB 41.528 41.528 42.183 -0.655 RESID 351 (I): H 9.122 9.122 9.194 -0.072 RESID 352 (E): N 124.856 124.856 125.876 -1.020 RESID 352 (E): HA 5.018 5.018 4.798 0.220 RESID 352 (E): CA 54.444 54.444 55.171 -0.727 RESID 352 (E): CB 32.040 32.040 31.738 0.302 RESID 352 (E): H 8.182 8.182 8.641 -0.459 RESID 353 (K): N 125.146 125.146 122.488 2.658 RESID 353 (K): HA 3.603 3.603 3.118 0.485 RESID 353 (K): CA 56.558 56.558 56.080 0.478 RESID 353 (K): CB 32.862 32.862 32.148 0.714 RESID 353 (K): H 7.979 7.979 8.326 -0.347 RESID 354 (D): N 126.881 126.881 125.209 1.672 RESID 354 (D): HA 4.657 4.657 4.387 0.270 RESID 354 (D): CA 53.240 53.240 55.895 -2.655 RESID 354 (D): CB 41.439 41.439 41.318 0.121 RESID 354 (D): H 8.278 8.278 8.619 -0.341 RESID 355 (G): N 109.705 109.705 106.348 3.357 RESID 355 (G): CA 45.211 45.211 44.919 0.292 RESID 355 (G): H 8.047 8.047 7.627 0.420 RESID 356 (G): N 107.360 107.360 110.672 -3.312 RESID 356 (G): CA 45.561 45.561 45.136 0.425 RESID 356 (G): H 8.382 8.382 8.669 -0.287 RESID 357 (S): N 114.405 114.405 115.882 -1.477 RESID 357 (S): HA 4.420 4.420 4.419 0.001 RESID 357 (S): CA 57.440 57.440 57.449 -0.009 RESID 357 (S): CB 64.250 64.250 64.734 -0.484 RESID 357 (S): H 7.848 7.848 8.006 -0.158 RESID 358 (N): N 119.779 119.779 120.668 -0.889 RESID 358 (N): HA 4.791 4.791 4.654 0.137 RESID 358 (N): CA 54.270 54.270 54.111 0.159 RESID 358 (N): CB 39.487 39.487 38.855 0.632 RESID 358 (N): H 8.876 8.876 8.933 -0.057 RESID 359 (H): N 120.336 120.336 119.584 0.752 RESID 359 (H): HA 3.345 3.345 4.598 -1.253 RESID 359 (H): CA 53.946 53.946 56.153 -2.207 RESID 359 (H): CB 26.960 26.960 29.422 -2.462 RESID 359 (H): H 7.985 7.985 8.269 -0.284 RESID 360 (M): N 129.038 129.038 124.208 4.830 RESID 360 (M): HA 4.486 4.486 4.964 -0.478 RESID 360 (M): CA 52.448 52.448 54.401 -1.953 RESID 360 (M): CB 30.449 30.449 35.789 -5.340 RESID 360 (M): H 8.736 8.736 7.856 0.880 RESID 361 (V): N 120.803 120.803 118.657 2.146 RESID 361 (V): HA 4.406 4.406 4.623 -0.217 RESID 361 (V): CA 60.918 60.918 59.803 1.115 RESID 361 (V): CB 33.523 33.523 33.339 0.184 RESID 361 (V): H 7.724 7.724 7.933 -0.209 RESID 362 (C): N 130.486 130.486 125.680 4.806 RESID 362 (C): HA 4.061 4.061 4.466 -0.405 RESID 362 (C): CA 61.870 61.870 60.512 1.358 RESID 362 (C): CB 31.457 31.457 28.552 2.905 RESID 362 (C): H 9.336 9.336 8.678 0.658 RESID 363 (R): N 125.072 125.072 127.012 -1.940 RESID 363 (R): HA 4.233 4.233 4.171 0.062 RESID 363 (R): CA 56.645 56.645 56.968 -0.323 RESID 363 (R): CB 30.264 30.264 30.037 0.227 RESID 363 (R): H 7.912 7.912 8.743 -0.831 RESID 364 (N): N 124.371 124.371 120.046 4.325 RESID 364 (N): HA 4.760 4.760 4.617 0.143 RESID 364 (N): CA 53.160 53.160 53.019 0.141 RESID 364 (N): CB 38.128 38.128 38.701 -0.573 RESID 364 (N): H 9.468 9.468 7.779 1.689 RESID 365 (Q): N 129.368 129.368 125.388 3.980 RESID 365 (Q): HA 3.982 3.982 4.190 -0.208 RESID 365 (Q): CA 58.109 58.109 57.899 0.210 RESID 365 (Q): CB 28.170 28.170 27.816 0.354 RESID 365 (Q): H 9.428 9.428 8.842 0.586 RESID 366 (N): N 115.099 115.099 116.750 -1.651 RESID 366 (N): HA 4.766 4.766 4.677 0.089 RESID 366 (N): CA 53.479 53.479 53.994 -0.515 RESID 366 (N): CB 38.813 38.813 39.635 -0.822 RESID 366 (N): H 7.977 7.977 8.353 -0.376 RESID 367 (C): N 124.097 124.097 117.927 6.170 RESID 367 (C): HA 4.363 4.363 4.708 -0.345 RESID 367 (C): CA 60.880 60.880 59.249 1.631 RESID 367 (C): CB 32.564 32.564 29.938 2.627 RESID 367 (C): H 8.134 8.134 7.825 0.309 RESID 368 (K): N 109.366 109.366 118.534 -9.168 RESID 368 (K): HA 4.175 4.175 4.111 0.064 RESID 368 (K): CA 57.874 57.874 57.151 0.723 RESID 368 (K): CB 29.631 29.631 29.654 -0.023 RESID 368 (K): H 7.838 7.838 8.245 -0.407 RESID 369 (A): N 125.636 125.636 121.533 4.103 RESID 369 (A): HA 4.213 4.213 4.331 -0.118 RESID 369 (A): CA 54.250 54.250 52.311 1.939 RESID 369 (A): CB 20.047 20.047 20.507 -0.460 RESID 369 (A): H 8.957 8.957 7.406 1.551 RESID 370 (E): N 117.214 117.214 121.929 -4.715 RESID 370 (E): HA 5.713 5.713 5.298 0.415 RESID 370 (E): CA 54.654 54.654 55.323 -0.669 RESID 370 (E): CB 31.640 31.640 31.198 0.442 RESID 370 (E): H 8.437 8.437 8.465 -0.028 RESID 371 (F): N 122.060 122.060 119.186 2.874 RESID 371 (F): HA 5.586 5.586 5.292 0.294 RESID 371 (F): CA 55.373 55.373 55.308 0.065 RESID 371 (F): CB 41.679 41.679 41.324 0.355 RESID 371 (F): H 8.689 8.689 8.188 0.501 RESID 372 (C): N 122.420 122.420 118.793 3.627 RESID 372 (C): HA 5.232 5.232 4.413 0.819 RESID 372 (C): CA 56.771 56.771 58.507 -1.736 RESID 372 (C): CB 33.620 33.620 29.588 4.032 RESID 372 (C): H 8.686 8.686 8.835 -0.149 RESID 373 (W): N 130.488 130.488 127.382 3.106 RESID 373 (W): HA 4.246 4.246 4.755 -0.509 RESID 373 (W): CA 60.476 60.476 59.609 0.867 RESID 373 (W): CB 31.934 31.934 31.081 0.853 RESID 373 (W): H 9.841 9.841 8.846 0.995 RESID 374 (V): N 117.253 117.253 112.984 4.269 RESID 374 (V): HA 3.480 3.480 3.973 -0.493 RESID 374 (V): CA 66.315 66.315 64.169 2.146 RESID 374 (V): CB 32.890 32.890 31.209 1.681 RESID 374 (V): H 8.979 8.979 7.978 1.001 RESID 375 (C): N 116.139 116.139 112.934 3.205 RESID 375 (C): HA 4.873 4.873 4.712 0.161 RESID 375 (C): CA 58.459 58.459 57.787 0.672 RESID 375 (C): CB 32.060 32.060 28.593 3.467 RESID 375 (C): H 8.136 8.136 7.423 0.713 RESID 376 (L): N 120.432 120.432 120.434 -0.002 RESID 376 (L): HA 4.467 4.467 4.550 -0.083 RESID 376 (L): CA 57.196 57.196 55.579 1.617 RESID 376 (L): CB 39.038 39.038 40.343 -1.305 RESID 376 (L): H 8.424 8.424 7.538 0.886 RESID 377 (G): N 111.781 111.781 106.935 4.846 RESID 377 (G): CA 43.562 43.562 43.849 -0.287 RESID 377 (G): H 9.332 9.332 7.746 1.586 RESID 378 (P): HA 4.720 4.720 4.546 0.174 RESID 378 (P): CA 62.727 62.727 62.618 0.109 RESID 378 (P): CB 31.920 31.920 33.107 -1.187 RESID 379 (W): N 122.708 122.708 121.299 1.409 RESID 379 (W): HA 4.157 4.157 4.366 -0.209 RESID 379 (W): CA 59.752 59.752 58.648 1.104 RESID 379 (W): CB 30.060 30.060 28.235 1.825 RESID 379 (W): H 8.143 8.143 8.486 -0.343 RESID 380 (E): N 118.643 118.643 121.493 -2.850 RESID 380 (E): HA 3.880 3.880 3.452 0.428 RESID 380 (E): CA 62.360 62.360 60.366 1.994 RESID 380 (E): CB 27.640 27.640 27.217 0.423 RESID 380 (E): H 9.078 9.078 8.810 0.268 RESID 381 (P): HA 4.181 4.181 4.339 -0.158 RESID 381 (P): CA 65.126 65.126 63.659 1.467 RESID 381 (P): CB 30.998 30.998 31.091 -0.093 RESID 382 (H): N 114.442 114.442 116.702 -2.260 RESID 382 (H): HA 3.630 3.630 4.919 -1.289 RESID 382 (H): CA 58.814 58.814 55.789 3.025 RESID 382 (H): CB 26.032 26.032 30.019 -3.987 RESID 382 (H): H 7.991 7.991 7.555 0.436 RESID 383 (G): N 107.158 107.158 108.324 -1.166 RESID 383 (G): CA 45.699 45.699 46.370 -0.671 RESID 383 (G): H 7.870 7.870 7.950 -0.080 RESID 384 (S): N 116.650 116.650 115.693 0.957 RESID 384 (S): HA 4.286 4.286 4.318 -0.032 RESID 384 (S): CA 57.759 57.759 59.355 -1.596 RESID 384 (S): CB 63.780 63.780 63.782 -0.002 RESID 384 (S): H 7.594 7.594 8.153 -0.559 RESID 385 (A): N 125.612 125.612 123.490 2.122 RESID 385 (A): HA 4.234 4.234 4.590 -0.356 RESID 385 (A): CA 53.282 53.282 51.381 1.901 RESID 385 (A): CB 18.298 18.298 21.182 -2.884 RESID 385 (A): H 8.366 8.366 7.876 0.490 RESID 386 (W): N 114.748 114.748 121.039 -6.291 RESID 386 (W): HA 4.604 4.604 4.948 -0.344 RESID 386 (W): CA 56.654 56.654 56.003 0.651 RESID 386 (W): CB 29.116 29.116 30.077 -0.961 RESID 386 (W): H 7.365 7.365 8.674 -1.309 RESID 387 (Y): N 120.590 120.590 124.617 -4.027 RESID 387 (Y): HA 4.255 4.255 4.417 -0.162 RESID 387 (Y): CA 58.600 58.600 56.397 2.203 RESID 387 (Y): CB 39.340 39.340 36.043 3.297 RESID 387 (Y): H 7.320 7.320 8.625 -1.305 RESID 388 (N): N 123.078 123.078 114.795 8.283 RESID 388 (N): HA 4.694 4.694 4.228 0.466 RESID 388 (N): CA 52.800 52.800 53.417 -0.617 RESID 388 (N): CB 39.700 39.700 36.890 2.810 RESID 388 (N): H 7.625 7.625 7.991 -0.366 RESID 389 (C): N 124.806 124.806 121.367 3.439 RESID 389 (C): HA 4.293 4.293 4.248 0.045 RESID 389 (C): CA 60.400 60.400 58.551 1.849 RESID 389 (C): CB 29.700 29.700 25.448 4.252 RESID 389 (C): H 8.054 8.054 8.168 -0.114 RESID 390 (N): N 123.811 123.811 125.354 -1.543 RESID 390 (N): HA 4.793 4.793 4.322 0.471 RESID 390 (N): CA 53.100 53.100 54.395 -1.295 RESID 390 (N): CB 39.300 39.300 37.998 1.302 RESID 390 (N): H 8.352 8.352 8.598 -0.246 RESID 391 (R): N 121.091 121.091 121.381 -0.290 RESID 391 (R): HA 4.248 4.248 4.626 -0.378 RESID 391 (R): CA 56.440 56.440 55.469 0.971 RESID 391 (R): CB 30.650 30.650 33.583 -2.933 RESID 391 (R): H 8.271 8.271 7.970 0.301 RESID 392 (Y): N 120.924 120.924 115.367 5.557 RESID 392 (Y): HA 4.552 4.552 4.848 -0.296 RESID 392 (Y): CA 58.200 58.200 57.959 0.241 RESID 392 (Y): CB 38.700 38.700 38.691 0.009 RESID 392 (Y): H 8.044 8.044 8.137 -0.093 RESID 393 (N): N 120.939 120.939 117.829 3.110 RESID 393 (N): HA 4.687 4.687 4.596 0.091 RESID 393 (N): CA 53.200 53.200 52.706 0.494 RESID 393 (N): CB 39.200 39.200 38.417 0.783 RESID 393 (N): H 8.193 8.193 7.823 0.370 RESID 394 (E): N 121.261 121.261 119.398 1.863 RESID 394 (E): CA 56.700 56.700 57.028 -0.328 RESID 394 (E): CB 30.300 30.300 29.859 0.441 RESID 394 (E): H 8.250 8.250 7.814 0.436 RESID 395 (D): N 121.056 121.056 121.550 -0.494 RESID 395 (D): HA 4.262 4.262 4.574 -0.312 RESID 395 (D): CA 54.400 54.400 54.406 -0.006 RESID 395 (D): CB 41.200 41.200 41.123 0.077 RESID 395 (D): H 8.316 8.316 8.328 -0.012 N HA C CA CB H RESID 325 (K): -2.476 0.224 ----- 0.835 0.522 -0.103 RESID 326 (K): -1.483 0.262 ----- 0.697 1.122 -0.019 RESID 327 (C): -4.899 0.005 ----- -0.048 -1.240 -0.087 RESID 328 (D): 0.585 -0.020 ----- 0.797 0.017 0.087 RESID 329 (D): -1.703 0.064 ----- 0.187 -0.553 0.477 RESID 330 (D): ----- ----- ----- -1.214 -0.553 ----- RESID 331 (S): -2.368 -0.135 ----- 0.501 1.028 -0.332 RESID 332 (E): 2.499 -0.019 ----- 0.664 2.200 -0.069 RESID 333 (T): -0.412 -0.356 ----- 1.608 -0.010 0.544 RESID 334 (S): -6.981 -0.067 ----- 0.854 0.467 -0.658 RESID 335 (N): -1.686 0.204 ----- -2.945 0.097 0.462 RESID 336 (W): 2.982 -0.040 ----- -0.807 -0.085 -0.219 RESID 337 (I): 1.236 1.151 ----- -2.620 1.738 0.666 RESID 338 (A): 5.586 -0.089 ----- -1.306 0.618 -0.082 RESID 339 (A): 2.535 0.179 ----- -1.000 0.064 0.708 RESID 340 (N): 1.986 -0.335 ----- 0.340 -0.207 0.486 RESID 341 (T): 0.367 0.022 ----- 0.185 0.353 0.289 RESID 342 (K): -0.417 -0.140 ----- 0.801 0.753 -0.488 RESID 343 (E): -0.488 -0.381 ----- -0.235 -0.587 -0.538 RESID 344 (C): 2.319 -0.246 ----- -0.268 2.745 -0.074 RESID 345 (P): ----- -0.132 ----- -0.009 1.020 ----- RESID 346 (K): 4.990 0.051 ----- -0.157 -0.015 1.652 RESID 347 (C): 6.925 0.212 ----- 1.419 3.459 1.053 RESID 348 (H): -0.964 0.167 ----- 0.777 -0.505 0.004 RESID 349 (V): 2.068 -0.134 ----- 3.209 -1.558 0.985 RESID 350 (T): 0.096 -0.150 ----- 1.644 0.896 -0.002 RESID 351 (I): -1.204 0.004 ----- 0.128 -0.655 -0.072 RESID 352 (E): -1.020 0.220 ----- -0.727 0.302 -0.459 RESID 353 (K): 2.658 0.485 ----- 0.478 0.714 -0.347 RESID 354 (D): 1.672 0.270 ----- -2.655 0.121 -0.341 RESID 355 (G): 3.357 ----- ----- 0.292 ----- 0.420 RESID 356 (G): -3.312 ----- ----- 0.425 ----- -0.287 RESID 357 (S): -1.477 0.001 ----- -0.009 -0.484 -0.158 RESID 358 (N): -0.889 0.137 ----- 0.159 0.632 -0.057 RESID 359 (H): 0.752 -1.253 ----- -2.207 -2.462 -0.284 RESID 360 (M): 4.830 -0.478 ----- -1.953 -5.340 0.880 RESID 361 (V): 2.146 -0.217 ----- 1.115 0.184 -0.209 RESID 362 (C): 4.806 -0.405 ----- 1.358 2.905 0.658 RESID 363 (R): -1.940 0.062 ----- -0.323 0.227 -0.831 RESID 364 (N): 4.325 0.143 ----- 0.141 -0.573 1.689 RESID 365 (Q): 3.980 -0.208 ----- 0.210 0.354 0.586 RESID 366 (N): -1.651 0.089 ----- -0.515 -0.822 -0.376 RESID 367 (C): 6.170 -0.345 ----- 1.631 2.627 0.309 RESID 368 (K): -9.168 0.064 ----- 0.723 -0.023 -0.407 RESID 369 (A): 4.103 -0.118 ----- 1.939 -0.460 1.551 RESID 370 (E): -4.715 0.415 ----- -0.669 0.442 -0.028 RESID 371 (F): 2.874 0.294 ----- 0.065 0.355 0.501 RESID 372 (C): 3.627 0.819 ----- -1.736 4.032 -0.149 RESID 373 (W): 3.106 -0.509 ----- 0.867 0.853 0.995 RESID 374 (V): 4.269 -0.493 ----- 2.146 1.681 1.001 RESID 375 (C): 3.205 0.161 ----- 0.672 3.467 0.713 RESID 376 (L): -0.002 -0.083 ----- 1.617 -1.305 0.886 RESID 377 (G): 4.846 ----- ----- -0.287 ----- 1.586 RESID 378 (P): ----- 0.174 ----- 0.109 -1.187 ----- RESID 379 (W): 1.409 -0.209 ----- 1.104 1.825 -0.343 RESID 380 (E): -2.850 0.428 ----- 1.994 0.423 0.268 RESID 381 (P): ----- -0.158 ----- 1.467 -0.093 ----- RESID 382 (H): -2.260 -1.289 ----- 3.025 -3.987 0.436 RESID 383 (G): -1.166 ----- ----- -0.671 ----- -0.080 RESID 384 (S): 0.957 -0.032 ----- -1.596 -0.002 -0.559 RESID 385 (A): 2.122 -0.356 ----- 1.901 -2.884 0.490 RESID 386 (W): -6.291 -0.344 ----- 0.651 -0.961 -1.309 RESID 387 (Y): -4.027 -0.162 ----- 2.203 3.297 -1.305 RESID 388 (N): 8.283 0.466 ----- -0.617 2.810 -0.366 RESID 389 (C): 3.439 0.045 ----- 1.849 4.252 -0.114 RESID 390 (N): -1.543 0.471 ----- -1.295 1.302 -0.246 RESID 391 (R): -0.290 -0.378 ----- 0.971 -2.933 0.301 RESID 392 (Y): 5.557 -0.296 ----- 0.241 0.009 -0.093 RESID 393 (N): 3.110 0.091 ----- 0.494 0.783 0.370 RESID 394 (E): 1.863 ----- ----- -0.328 0.441 0.436 RESID 395 (D): -0.494 -0.312 ----- -0.006 0.077 -0.012 DATA CS_STAT_INFO N RMS: 3.487 ppm Count: 67 Average Difference: -0.798 +/- 3.420 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 73 Average Difference: 0.028 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 72 Average Difference: -0.259 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.729 ppm Count: 68 Average Difference: -0.322 +/- 1.711 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 67 Average Difference: -0.155 +/- 0.630 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.042 0.420 RESID 324 (S): CB 64.065 64.065 64.055 0.010 RESID 325 (K): N 123.560 123.560 121.153 2.407 RESID 325 (K): HA 4.519 4.519 4.429 0.090 RESID 325 (K): CA 56.536 56.536 55.739 0.797 RESID 325 (K): CB 33.117 33.117 32.799 0.318 RESID 325 (K): H 8.444 8.444 7.519 0.925 RESID 326 (K): N 123.888 123.888 122.419 1.469 RESID 326 (K): HA 4.363 4.363 3.923 0.440 RESID 326 (K): CA 56.617 56.617 56.894 -0.277 RESID 326 (K): CB 33.080 33.080 30.808 2.272 RESID 326 (K): H 8.516 8.516 8.762 -0.246 RESID 327 (C): N 120.545 120.545 120.264 0.281 RESID 327 (C): HA 4.505 4.505 4.695 -0.190 RESID 327 (C): CA 58.350 58.350 57.166 1.184 RESID 327 (C): CB 28.230 28.230 30.027 -1.797 RESID 327 (C): H 8.464 8.464 8.552 -0.088 RESID 328 (D): N 122.777 122.777 122.042 0.735 RESID 328 (D): HA 4.534 4.534 4.482 0.052 RESID 328 (D): CA 54.556 54.556 55.271 -0.715 RESID 328 (D): CB 40.982 40.982 40.799 0.183 RESID 328 (D): H 8.462 8.462 8.457 0.005 RESID 329 (D): N 120.251 120.251 119.776 0.475 RESID 329 (D): HA 4.627 4.627 4.622 0.005 RESID 329 (D): CA 54.556 54.556 52.914 1.641 RESID 329 (D): CB 41.265 41.265 43.709 -2.444 RESID 329 (D): H 8.175 8.175 7.469 0.706 RESID 330 (D): CA 54.544 54.544 54.101 0.443 RESID 330 (D): CB 40.862 40.862 41.548 -0.686 RESID 331 (S): N 116.113 116.113 121.164 -5.051 RESID 331 (S): HA 4.369 4.369 4.539 -0.170 RESID 331 (S): CA 59.415 59.415 57.306 2.109 RESID 331 (S): CB 63.815 63.815 61.483 2.333 RESID 331 (S): H 8.306 8.306 8.673 -0.367 RESID 332 (E): N 122.479 122.479 118.464 4.015 RESID 332 (E): HA 4.348 4.348 4.093 0.255 RESID 332 (E): CA 57.103 57.103 57.548 -0.445 RESID 332 (E): CB 30.020 30.020 29.239 0.781 RESID 332 (E): H 8.452 8.452 8.054 0.398 RESID 333 (T): N 114.075 114.075 110.270 3.805 RESID 333 (T): HA 4.280 4.280 4.506 -0.226 RESID 333 (T): CA 62.585 62.585 61.376 1.209 RESID 333 (T): CB 69.714 69.714 68.410 1.304 RESID 333 (T): H 8.107 8.107 8.022 0.085 RESID 334 (S): N 117.720 117.720 123.783 -6.063 RESID 334 (S): HA 4.391 4.391 4.397 -0.006 RESID 334 (S): CA 59.127 59.127 58.080 1.047 RESID 334 (S): CB 63.502 63.502 61.368 2.134 RESID 334 (S): H 8.281 8.281 8.368 -0.087 RESID 335 (N): N 120.849 120.849 122.409 -1.560 RESID 335 (N): HA 4.685 4.685 4.598 0.087 RESID 335 (N): CA 53.725 53.725 56.631 -2.906 RESID 335 (N): CB 38.865 38.865 38.761 0.103 RESID 335 (N): H 8.364 8.364 8.421 -0.057 RESID 336 (W): N 121.716 121.716 119.083 2.633 RESID 336 (W): HA 4.600 4.600 4.645 -0.045 RESID 336 (W): CA 58.250 58.250 59.031 -0.780 RESID 336 (W): CB 29.442 29.442 29.506 -0.065 RESID 336 (W): H 8.071 8.071 8.233 -0.162 RESID 337 (I): N 122.887 122.887 122.235 0.652 RESID 337 (I): HA 3.966 3.966 2.967 0.999 RESID 337 (I): CA 61.674 61.674 63.239 -1.565 RESID 337 (I): CB 38.805 38.805 36.224 2.581 RESID 337 (I): H 7.920 7.920 7.263 0.657 RESID 338 (A): N 126.913 126.913 121.602 5.311 RESID 338 (A): HA 4.184 4.184 4.152 0.032 RESID 338 (A): CA 53.057 53.057 54.388 -1.331 RESID 338 (A): CB 19.087 19.087 18.677 0.410 RESID 338 (A): H 8.099 8.099 7.797 0.302 RESID 339 (A): N 122.081 122.081 118.209 3.872 RESID 339 (A): HA 4.364 4.364 4.239 0.125 RESID 339 (A): CA 52.892 52.892 53.708 -0.816 RESID 339 (A): CB 19.423 19.423 19.913 -0.490 RESID 339 (A): H 8.119 8.119 7.457 0.662 RESID 340 (N): N 117.397 117.397 113.463 3.934 RESID 340 (N): HA 5.008 5.008 5.362 -0.354 RESID 340 (N): CA 53.423 53.423 53.100 0.323 RESID 340 (N): CB 39.299 39.299 39.931 -0.632 RESID 340 (N): H 8.425 8.425 8.092 0.333 RESID 341 (T): N 111.761 111.761 111.245 0.516 RESID 341 (T): HA 5.387 5.387 5.424 -0.037 RESID 341 (T): CA 61.310 61.310 61.080 0.231 RESID 341 (T): CB 71.825 71.825 70.638 1.187 RESID 341 (T): H 7.800 7.800 7.714 0.086 RESID 342 (K): N 122.431 122.431 122.751 -0.320 RESID 342 (K): HA 4.542 4.542 4.716 -0.174 RESID 342 (K): CA 55.551 55.551 54.647 0.904 RESID 342 (K): CB 37.098 37.098 36.241 0.857 RESID 342 (K): H 8.764 8.764 9.243 -0.479 RESID 343 (E): N 118.450 118.450 118.822 -0.372 RESID 343 (E): HA 4.626 4.626 4.951 -0.325 RESID 343 (E): CA 54.605 54.605 54.779 -0.174 RESID 343 (E): CB 32.034 32.034 32.693 -0.659 RESID 343 (E): H 7.840 7.840 8.363 -0.523 RESID 344 (C): N 124.814 124.814 122.660 2.154 RESID 344 (C): HA 3.861 3.861 4.118 -0.257 RESID 344 (C): CA 56.215 56.215 56.424 -0.209 RESID 344 (C): CB 31.072 31.072 28.294 2.778 RESID 344 (C): H 8.442 8.442 8.383 0.059 RESID 345 (P): HA 4.133 4.133 4.187 -0.054 RESID 345 (P): CA 63.482 63.482 63.923 -0.441 RESID 345 (P): CB 32.365 32.365 31.334 1.030 RESID 346 (K): N 121.802 121.802 115.890 5.912 RESID 346 (K): HA 4.339 4.339 4.238 0.101 RESID 346 (K): CA 56.990 56.990 56.565 0.425 RESID 346 (K): CB 33.247 33.247 33.111 0.136 RESID 346 (K): H 9.097 9.097 7.293 1.804 RESID 347 (C): N 119.802 119.802 113.641 6.161 RESID 347 (C): HA 4.843 4.843 4.674 0.169 RESID 347 (C): CA 59.186 59.186 58.010 1.176 RESID 347 (C): CB 31.533 31.533 28.498 3.035 RESID 347 (C): H 8.579 8.579 7.565 1.014 RESID 348 (H): N 116.272 116.272 117.073 -0.801 RESID 348 (H): HA 4.455 4.455 4.217 0.238 RESID 348 (H): CA 57.580 57.580 56.923 0.657 RESID 348 (H): CB 25.861 25.861 26.315 -0.454 RESID 348 (H): H 7.677 7.677 7.765 -0.088 RESID 349 (V): N 121.807 121.807 119.725 2.082 RESID 349 (V): HA 4.262 4.262 4.255 0.007 RESID 349 (V): CA 63.720 63.720 61.756 1.964 RESID 349 (V): CB 32.061 32.061 33.097 -1.036 RESID 349 (V): H 8.419 8.419 7.375 1.044 RESID 350 (T): N 121.010 121.010 119.920 1.090 RESID 350 (T): HA 4.498 4.498 4.605 -0.107 RESID 350 (T): CA 64.184 64.184 62.441 1.743 RESID 350 (T): CB 69.914 69.914 68.707 1.207 RESID 350 (T): H 8.351 8.351 8.525 -0.174 RESID 351 (I): N 125.134 125.134 127.175 -2.041 RESID 351 (I): HA 4.640 4.640 4.616 0.024 RESID 351 (I): CA 59.764 59.764 59.283 0.481 RESID 351 (I): CB 41.528 41.528 41.724 -0.196 RESID 351 (I): H 9.122 9.122 8.999 0.123 RESID 352 (E): N 124.856 124.856 126.023 -1.167 RESID 352 (E): HA 5.018 5.018 4.841 0.177 RESID 352 (E): CA 54.444 54.444 54.760 -0.316 RESID 352 (E): CB 32.040 32.040 31.932 0.108 RESID 352 (E): H 8.182 8.182 8.636 -0.454 RESID 353 (K): N 125.146 125.146 123.008 2.138 RESID 353 (K): HA 3.603 3.603 3.323 0.280 RESID 353 (K): CA 56.558 56.558 55.852 0.706 RESID 353 (K): CB 32.862 32.862 32.224 0.638 RESID 353 (K): H 7.979 7.979 8.171 -0.192 RESID 354 (D): N 126.881 126.881 124.902 1.979 RESID 354 (D): HA 4.657 4.657 4.542 0.115 RESID 354 (D): CA 53.240 53.240 54.111 -0.871 RESID 354 (D): CB 41.439 41.439 41.360 0.079 RESID 354 (D): H 8.278 8.278 8.564 -0.286 RESID 355 (G): N 109.705 109.705 107.085 2.620 RESID 355 (G): CA 45.211 45.211 44.704 0.507 RESID 355 (G): H 8.047 8.047 7.691 0.356 RESID 356 (G): N 107.360 107.360 114.728 -7.368 RESID 356 (G): CA 45.561 45.561 45.523 0.038 RESID 356 (G): H 8.382 8.382 8.521 -0.139 RESID 357 (S): N 114.405 114.405 119.372 -4.967 RESID 357 (S): HA 4.420 4.420 4.298 0.122 RESID 357 (S): CA 57.440 57.440 58.915 -1.475 RESID 357 (S): CB 64.250 64.250 63.677 0.573 RESID 357 (S): H 7.848 7.848 8.138 -0.290 RESID 358 (N): N 119.779 119.779 120.752 -0.973 RESID 358 (N): HA 4.791 4.791 4.791 -0.000 RESID 358 (N): CA 54.270 54.270 54.935 -0.666 RESID 358 (N): CB 39.487 39.487 39.027 0.460 RESID 358 (N): H 8.876 8.876 8.747 0.129 RESID 359 (H): N 120.336 120.336 119.978 0.358 RESID 359 (H): HA 3.345 3.345 4.610 -1.265 RESID 359 (H): CA 53.946 53.946 56.586 -2.640 RESID 359 (H): CB 26.960 26.960 29.589 -2.629 RESID 359 (H): H 7.985 7.985 8.330 -0.345 RESID 360 (M): N 129.038 129.038 125.001 4.037 RESID 360 (M): HA 4.486 4.486 4.895 -0.409 RESID 360 (M): CA 52.448 52.448 54.093 -1.645 RESID 360 (M): CB 30.449 30.449 35.794 -5.345 RESID 360 (M): H 8.736 8.736 8.593 0.143 RESID 361 (V): N 120.803 120.803 118.932 1.871 RESID 361 (V): HA 4.406 4.406 4.463 -0.057 RESID 361 (V): CA 60.918 60.918 61.201 -0.283 RESID 361 (V): CB 33.523 33.523 32.827 0.696 RESID 361 (V): H 7.724 7.724 7.952 -0.228 RESID 362 (C): N 130.486 130.486 126.635 3.851 RESID 362 (C): HA 4.061 4.061 4.519 -0.458 RESID 362 (C): CA 61.870 61.870 60.123 1.748 RESID 362 (C): CB 31.457 31.457 28.541 2.916 RESID 362 (C): H 9.336 9.336 8.587 0.749 RESID 363 (R): N 125.072 125.072 125.156 -0.084 RESID 363 (R): HA 4.233 4.233 4.357 -0.124 RESID 363 (R): CA 56.645 56.645 55.925 0.720 RESID 363 (R): CB 30.264 30.264 29.926 0.338 RESID 363 (R): H 7.912 7.912 8.730 -0.818 RESID 364 (N): N 124.371 124.371 120.639 3.732 RESID 364 (N): HA 4.760 4.760 4.706 0.054 RESID 364 (N): CA 53.160 53.160 52.987 0.173 RESID 364 (N): CB 38.128 38.128 39.435 -1.307 RESID 364 (N): H 9.468 9.468 7.703 1.765 RESID 365 (Q): N 129.368 129.368 125.571 3.797 RESID 365 (Q): HA 3.982 3.982 4.205 -0.223 RESID 365 (Q): CA 58.109 58.109 57.785 0.324 RESID 365 (Q): CB 28.170 28.170 28.471 -0.301 RESID 365 (Q): H 9.428 9.428 8.854 0.574 RESID 366 (N): N 115.099 115.099 116.863 -1.764 RESID 366 (N): HA 4.766 4.766 4.697 0.069 RESID 366 (N): CA 53.479 53.479 54.025 -0.546 RESID 366 (N): CB 38.813 38.813 40.072 -1.260 RESID 366 (N): H 7.977 7.977 8.556 -0.579 RESID 367 (C): N 124.097 124.097 118.132 5.965 RESID 367 (C): HA 4.363 4.363 4.705 -0.342 RESID 367 (C): CA 60.880 60.880 59.147 1.733 RESID 367 (C): CB 32.564 32.564 30.073 2.491 RESID 367 (C): H 8.134 8.134 7.705 0.429 RESID 368 (K): N 109.366 109.366 118.800 -9.434 RESID 368 (K): HA 4.175 4.175 4.044 0.131 RESID 368 (K): CA 57.874 57.874 57.112 0.762 RESID 368 (K): CB 29.631 29.631 29.735 -0.104 RESID 368 (K): H 7.838 7.838 8.261 -0.423 RESID 369 (A): N 125.636 125.636 121.331 4.305 RESID 369 (A): HA 4.213 4.213 4.516 -0.303 RESID 369 (A): CA 54.250 54.250 51.789 2.461 RESID 369 (A): CB 20.047 20.047 20.822 -0.774 RESID 369 (A): H 8.957 8.957 7.470 1.487 RESID 370 (E): N 117.214 117.214 122.038 -4.824 RESID 370 (E): HA 5.713 5.713 5.343 0.370 RESID 370 (E): CA 54.654 54.654 55.936 -1.282 RESID 370 (E): CB 31.640 31.640 31.352 0.288 RESID 370 (E): H 8.437 8.437 8.664 -0.227 RESID 371 (F): N 122.060 122.060 117.532 4.528 RESID 371 (F): HA 5.586 5.586 5.191 0.395 RESID 371 (F): CA 55.373 55.373 55.650 -0.277 RESID 371 (F): CB 41.679 41.679 40.979 0.700 RESID 371 (F): H 8.689 8.689 8.450 0.239 RESID 372 (C): N 122.420 122.420 118.939 3.481 RESID 372 (C): HA 5.232 5.232 4.797 0.435 RESID 372 (C): CA 56.771 56.771 57.796 -1.025 RESID 372 (C): CB 33.620 33.620 29.224 4.396 RESID 372 (C): H 8.686 8.686 8.490 0.196 RESID 373 (W): N 130.488 130.488 128.704 1.784 RESID 373 (W): HA 4.246 4.246 4.611 -0.365 RESID 373 (W): CA 60.476 60.476 60.204 0.272 RESID 373 (W): CB 31.934 31.934 30.161 1.773 RESID 373 (W): H 9.841 9.841 9.137 0.704 RESID 374 (V): N 117.253 117.253 117.624 -0.371 RESID 374 (V): HA 3.480 3.480 3.910 -0.430 RESID 374 (V): CA 66.315 66.315 66.808 -0.493 RESID 374 (V): CB 32.890 32.890 32.431 0.459 RESID 374 (V): H 8.979 8.979 7.725 1.254 RESID 375 (C): N 116.139 116.139 114.006 2.133 RESID 375 (C): HA 4.873 4.873 4.783 0.090 RESID 375 (C): CA 58.459 58.459 57.838 0.621 RESID 375 (C): CB 32.060 32.060 28.186 3.874 RESID 375 (C): H 8.136 8.136 7.650 0.486 RESID 376 (L): N 120.432 120.432 120.077 0.355 RESID 376 (L): HA 4.467 4.467 4.451 0.016 RESID 376 (L): CA 57.196 57.196 55.550 1.646 RESID 376 (L): CB 39.038 39.038 40.107 -1.069 RESID 376 (L): H 8.424 8.424 7.497 0.927 RESID 377 (G): N 111.781 111.781 106.784 4.997 RESID 377 (G): CA 43.562 43.562 43.572 -0.010 RESID 377 (G): H 9.332 9.332 7.640 1.692 RESID 378 (P): HA 4.720 4.720 4.268 0.452 RESID 378 (P): CA 62.727 62.727 62.553 0.174 RESID 378 (P): CB 31.920 31.920 32.611 -0.691 RESID 379 (W): N 122.708 122.708 118.316 4.392 RESID 379 (W): HA 4.157 4.157 4.504 -0.347 RESID 379 (W): CA 59.752 59.752 58.047 1.705 RESID 379 (W): CB 30.060 30.060 28.642 1.418 RESID 379 (W): H 8.143 8.143 8.119 0.024 RESID 380 (E): N 118.643 118.643 120.520 -1.877 RESID 380 (E): HA 3.880 3.880 4.233 -0.353 RESID 380 (E): CA 62.360 62.360 59.220 3.140 RESID 380 (E): CB 27.640 27.640 27.225 0.415 RESID 380 (E): H 9.078 9.078 8.054 1.024 RESID 381 (P): HA 4.181 4.181 4.166 0.015 RESID 381 (P): CA 65.126 65.126 64.028 1.098 RESID 381 (P): CB 30.998 30.998 30.607 0.391 RESID 382 (H): N 114.442 114.442 114.746 -0.304 RESID 382 (H): HA 3.630 3.630 4.677 -1.047 RESID 382 (H): CA 58.814 58.814 54.891 3.923 RESID 382 (H): CB 26.032 26.032 28.712 -2.680 RESID 382 (H): H 7.991 7.991 7.888 0.103 RESID 383 (G): N 107.158 107.158 109.154 -1.996 RESID 383 (G): CA 45.699 45.699 45.413 0.286 RESID 383 (G): H 7.870 7.870 7.432 0.438 RESID 384 (S): N 116.650 116.650 115.246 1.404 RESID 384 (S): HA 4.286 4.286 4.277 0.009 RESID 384 (S): CA 57.759 57.759 59.935 -2.176 RESID 384 (S): CB 63.780 63.780 63.371 0.409 RESID 384 (S): H 7.594 7.594 8.360 -0.766 RESID 385 (A): N 125.612 125.612 123.381 2.231 RESID 385 (A): HA 4.234 4.234 4.470 -0.236 RESID 385 (A): CA 53.282 53.282 52.495 0.787 RESID 385 (A): CB 18.298 18.298 19.191 -0.893 RESID 385 (A): H 8.366 8.366 8.152 0.214 RESID 386 (W): N 114.748 114.748 115.656 -0.908 RESID 386 (W): HA 4.604 4.604 4.608 -0.004 RESID 386 (W): CA 56.654 56.654 58.094 -1.440 RESID 386 (W): CB 29.116 29.116 28.300 0.816 RESID 386 (W): H 7.365 7.365 7.506 -0.141 RESID 387 (Y): N 120.590 120.590 117.818 2.772 RESID 387 (Y): HA 4.255 4.255 4.865 -0.610 RESID 387 (Y): CA 58.600 58.600 56.816 1.784 RESID 387 (Y): CB 39.340 39.340 40.563 -1.223 RESID 387 (Y): H 7.320 7.320 8.734 -1.414 RESID 388 (N): N 123.078 123.078 120.778 2.300 RESID 388 (N): HA 4.694 4.694 4.570 0.124 RESID 388 (N): CA 52.800 52.800 52.943 -0.143 RESID 388 (N): CB 39.700 39.700 37.470 2.230 RESID 388 (N): H 7.625 7.625 8.469 -0.844 RESID 389 (C): N 124.806 124.806 121.506 3.300 RESID 389 (C): HA 4.293 4.293 3.907 0.386 RESID 389 (C): CA 60.400 60.400 58.800 1.600 RESID 389 (C): CB 29.700 29.700 24.865 4.835 RESID 389 (C): H 8.054 8.054 8.026 0.028 RESID 390 (N): N 123.811 123.811 124.809 -0.998 RESID 390 (N): HA 4.793 4.793 4.795 -0.002 RESID 390 (N): CA 53.100 53.100 52.958 0.142 RESID 390 (N): CB 39.300 39.300 40.375 -1.075 RESID 390 (N): H 8.352 8.352 8.110 0.242 RESID 391 (R): N 121.091 121.091 120.712 0.379 RESID 391 (R): HA 4.248 4.248 4.397 -0.149 RESID 391 (R): CA 56.440 56.440 56.195 0.245 RESID 391 (R): CB 30.650 30.650 30.877 -0.227 RESID 391 (R): H 8.271 8.271 8.559 -0.288 RESID 392 (Y): N 120.924 120.924 114.899 6.025 RESID 392 (Y): HA 4.552 4.552 4.616 -0.064 RESID 392 (Y): CA 58.200 58.200 57.957 0.243 RESID 392 (Y): CB 38.700 38.700 38.657 0.043 RESID 392 (Y): H 8.044 8.044 8.019 0.025 RESID 393 (N): N 120.939 120.939 118.733 2.206 RESID 393 (N): HA 4.687 4.687 4.662 0.025 RESID 393 (N): CA 53.200 53.200 52.637 0.563 RESID 393 (N): CB 39.200 39.200 38.429 0.771 RESID 393 (N): H 8.193 8.193 7.777 0.416 RESID 394 (E): N 121.261 121.261 119.356 1.905 RESID 394 (E): CA 56.700 56.700 56.461 0.239 RESID 394 (E): CB 30.300 30.300 30.306 -0.006 RESID 394 (E): H 8.250 8.250 7.791 0.459 RESID 395 (D): N 121.056 121.056 120.541 0.515 RESID 395 (D): HA 4.262 4.262 4.589 -0.327 RESID 395 (D): CA 54.400 54.400 54.505 -0.105 RESID 395 (D): CB 41.200 41.200 41.324 -0.124 RESID 395 (D): H 8.316 8.316 8.603 -0.287 N HA C CA CB H RESID 325 (K): 2.407 0.090 ----- 0.797 0.318 0.925 RESID 326 (K): 1.469 0.440 ----- -0.277 2.272 -0.246 RESID 327 (C): 0.281 -0.190 ----- 1.184 -1.797 -0.088 RESID 328 (D): 0.735 0.052 ----- -0.715 0.183 0.005 RESID 329 (D): 0.475 0.005 ----- 1.641 -2.444 0.706 RESID 330 (D): ----- ----- ----- 0.443 -0.686 ----- RESID 331 (S): -5.051 -0.170 ----- 2.109 2.333 -0.367 RESID 332 (E): 4.015 0.255 ----- -0.445 0.781 0.398 RESID 333 (T): 3.805 -0.226 ----- 1.209 1.304 0.085 RESID 334 (S): -6.063 -0.006 ----- 1.047 2.134 -0.087 RESID 335 (N): -1.560 0.087 ----- -2.906 0.103 -0.057 RESID 336 (W): 2.633 -0.045 ----- -0.780 -0.065 -0.162 RESID 337 (I): 0.652 0.999 ----- -1.565 2.581 0.657 RESID 338 (A): 5.311 0.032 ----- -1.331 0.410 0.302 RESID 339 (A): 3.872 0.125 ----- -0.816 -0.490 0.662 RESID 340 (N): 3.934 -0.354 ----- 0.323 -0.632 0.333 RESID 341 (T): 0.516 -0.037 ----- 0.231 1.187 0.086 RESID 342 (K): -0.320 -0.174 ----- 0.904 0.857 -0.479 RESID 343 (E): -0.372 -0.325 ----- -0.174 -0.659 -0.523 RESID 344 (C): 2.154 -0.257 ----- -0.209 2.778 0.059 RESID 345 (P): ----- -0.054 ----- -0.441 1.030 ----- RESID 346 (K): 5.912 0.101 ----- 0.425 0.136 1.804 RESID 347 (C): 6.161 0.169 ----- 1.176 3.035 1.014 RESID 348 (H): -0.801 0.238 ----- 0.657 -0.454 -0.088 RESID 349 (V): 2.082 0.007 ----- 1.964 -1.036 1.044 RESID 350 (T): 1.090 -0.107 ----- 1.743 1.207 -0.174 RESID 351 (I): -2.041 0.024 ----- 0.481 -0.196 0.123 RESID 352 (E): -1.167 0.177 ----- -0.316 0.108 -0.454 RESID 353 (K): 2.138 0.280 ----- 0.706 0.638 -0.192 RESID 354 (D): 1.979 0.115 ----- -0.871 0.079 -0.286 RESID 355 (G): 2.620 ----- ----- 0.507 ----- 0.356 RESID 356 (G): -7.368 ----- ----- 0.038 ----- -0.139 RESID 357 (S): -4.967 0.122 ----- -1.475 0.573 -0.290 RESID 358 (N): -0.973 -0.000 ----- -0.666 0.460 0.129 RESID 359 (H): 0.358 -1.265 ----- -2.640 -2.629 -0.345 RESID 360 (M): 4.037 -0.409 ----- -1.645 -5.345 0.143 RESID 361 (V): 1.871 -0.057 ----- -0.283 0.696 -0.228 RESID 362 (C): 3.851 -0.458 ----- 1.748 2.916 0.749 RESID 363 (R): -0.084 -0.124 ----- 0.720 0.338 -0.818 RESID 364 (N): 3.732 0.054 ----- 0.173 -1.307 1.765 RESID 365 (Q): 3.797 -0.223 ----- 0.324 -0.301 0.574 RESID 366 (N): -1.764 0.069 ----- -0.546 -1.260 -0.579 RESID 367 (C): 5.965 -0.342 ----- 1.733 2.491 0.429 RESID 368 (K): -9.434 0.131 ----- 0.762 -0.104 -0.423 RESID 369 (A): 4.305 -0.303 ----- 2.461 -0.774 1.487 RESID 370 (E): -4.824 0.370 ----- -1.282 0.288 -0.227 RESID 371 (F): 4.528 0.395 ----- -0.277 0.700 0.239 RESID 372 (C): 3.481 0.435 ----- -1.025 4.396 0.196 RESID 373 (W): 1.784 -0.365 ----- 0.272 1.773 0.704 RESID 374 (V): -0.371 -0.430 ----- -0.493 0.459 1.254 RESID 375 (C): 2.133 0.090 ----- 0.621 3.874 0.486 RESID 376 (L): 0.355 0.016 ----- 1.646 -1.069 0.927 RESID 377 (G): 4.997 ----- ----- -0.010 ----- 1.692 RESID 378 (P): ----- 0.452 ----- 0.174 -0.691 ----- RESID 379 (W): 4.392 -0.347 ----- 1.705 1.418 0.024 RESID 380 (E): -1.877 -0.353 ----- 3.140 0.415 1.024 RESID 381 (P): ----- 0.015 ----- 1.098 0.391 ----- RESID 382 (H): -0.304 -1.047 ----- 3.923 -2.680 0.103 RESID 383 (G): -1.996 ----- ----- 0.286 ----- 0.438 RESID 384 (S): 1.404 0.009 ----- -2.176 0.409 -0.766 RESID 385 (A): 2.231 -0.236 ----- 0.787 -0.893 0.214 RESID 386 (W): -0.908 -0.004 ----- -1.440 0.816 -0.141 RESID 387 (Y): 2.772 -0.610 ----- 1.784 -1.223 -1.414 RESID 388 (N): 2.300 0.124 ----- -0.143 2.230 -0.844 RESID 389 (C): 3.300 0.386 ----- 1.600 4.835 0.028 RESID 390 (N): -0.998 -0.002 ----- 0.142 -1.075 0.242 RESID 391 (R): 0.379 -0.149 ----- 0.245 -0.227 -0.288 RESID 392 (Y): 6.025 -0.064 ----- 0.243 0.043 0.025 RESID 393 (N): 2.206 0.025 ----- 0.563 0.771 0.416 RESID 394 (E): 1.905 ----- ----- 0.239 -0.006 0.459 RESID 395 (D): 0.515 -0.327 ----- -0.105 -0.124 -0.287 DATA CS_STAT_INFO N RMS: 3.364 ppm Count: 67 Average Difference: -1.099 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 73 Average Difference: 0.024 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 72 Average Difference: -0.269 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.700 ppm Count: 68 Average Difference: -0.377 +/- 1.670 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 67 Average Difference: -0.184 +/- 0.631 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 324 (S): CA 58.462 58.462 58.302 0.160 RESID 324 (S): CB 64.065 64.065 63.561 0.504 RESID 325 (K): N 123.560 123.560 124.040 -0.480 RESID 325 (K): HA 4.519 4.519 4.640 -0.121 RESID 325 (K): CA 56.536 56.536 56.172 0.364 RESID 325 (K): CB 33.117 33.117 32.258 0.860 RESID 325 (K): H 8.444 8.444 8.562 -0.118 RESID 326 (K): N 123.888 123.888 122.330 1.558 RESID 326 (K): HA 4.363 4.363 4.393 -0.030 RESID 326 (K): CA 56.617 56.617 55.890 0.727 RESID 326 (K): CB 33.080 33.080 33.680 -0.600 RESID 326 (K): H 8.516 8.516 8.537 -0.021 RESID 327 (C): N 120.545 120.545 119.545 1.000 RESID 327 (C): HA 4.505 4.505 4.476 0.029 RESID 327 (C): CA 58.350 58.350 59.313 -0.964 RESID 327 (C): CB 28.230 28.230 27.545 0.685 RESID 327 (C): H 8.464 8.464 8.704 -0.240 RESID 328 (D): N 122.777 122.777 120.498 2.279 RESID 328 (D): HA 4.534 4.534 4.230 0.304 RESID 328 (D): CA 54.556 54.556 56.191 -1.635 RESID 328 (D): CB 40.982 40.982 40.147 0.835 RESID 328 (D): H 8.462 8.462 8.245 0.217 RESID 329 (D): N 120.251 120.251 122.541 -2.290 RESID 329 (D): HA 4.627 4.627 4.571 0.056 RESID 329 (D): CA 54.556 54.556 54.750 -0.194 RESID 329 (D): CB 41.265 41.265 41.686 -0.421 RESID 329 (D): H 8.175 8.175 8.114 0.061 RESID 330 (D): CA 54.544 54.544 54.271 0.273 RESID 330 (D): CB 40.862 40.862 42.141 -1.279 RESID 331 (S): N 116.113 116.113 121.365 -5.252 RESID 331 (S): HA 4.369 4.369 4.560 -0.191 RESID 331 (S): CA 59.415 59.415 58.121 1.294 RESID 331 (S): CB 63.815 63.815 62.634 1.181 RESID 331 (S): H 8.306 8.306 8.603 -0.297 RESID 332 (E): N 122.479 122.479 120.836 1.643 RESID 332 (E): HA 4.348 4.348 4.227 0.121 RESID 332 (E): CA 57.103 57.103 56.842 0.261 RESID 332 (E): CB 30.020 30.020 29.647 0.373 RESID 332 (E): H 8.452 8.452 7.609 0.843 RESID 333 (T): N 114.075 114.075 109.268 4.807 RESID 333 (T): HA 4.280 4.280 4.299 -0.019 RESID 333 (T): CA 62.585 62.585 61.590 0.995 RESID 333 (T): CB 69.714 69.714 68.457 1.257 RESID 333 (T): H 8.107 8.107 7.728 0.379 RESID 334 (S): N 117.720 117.720 119.105 -1.385 RESID 334 (S): HA 4.391 4.391 4.383 0.008 RESID 334 (S): CA 59.127 59.127 59.611 -0.484 RESID 334 (S): CB 63.502 63.502 64.677 -1.175 RESID 334 (S): H 8.281 8.281 7.914 0.367 RESID 335 (N): N 120.849 120.849 123.493 -2.644 RESID 335 (N): HA 4.685 4.685 4.493 0.192 RESID 335 (N): CA 53.725 53.725 57.170 -3.445 RESID 335 (N): CB 38.865 38.865 38.744 0.121 RESID 335 (N): H 8.364 8.364 8.988 -0.624 RESID 336 (W): N 121.716 121.716 118.984 2.732 RESID 336 (W): HA 4.600 4.600 4.644 -0.044 RESID 336 (W): CA 58.250 58.250 58.864 -0.614 RESID 336 (W): CB 29.442 29.442 29.318 0.124 RESID 336 (W): H 8.071 8.071 8.280 -0.209 RESID 337 (I): N 122.887 122.887 121.465 1.422 RESID 337 (I): HA 3.966 3.966 2.817 1.149 RESID 337 (I): CA 61.674 61.674 63.762 -2.088 RESID 337 (I): CB 38.805 38.805 36.996 1.808 RESID 337 (I): H 7.920 7.920 7.366 0.554 RESID 338 (A): N 126.913 126.913 121.810 5.103 RESID 338 (A): HA 4.184 4.184 4.163 0.021 RESID 338 (A): CA 53.057 53.057 54.588 -1.531 RESID 338 (A): CB 19.087 19.087 18.456 0.631 RESID 338 (A): H 8.099 8.099 8.437 -0.338 RESID 339 (A): N 122.081 122.081 117.433 4.648 RESID 339 (A): HA 4.364 4.364 4.297 0.067 RESID 339 (A): CA 52.892 52.892 52.885 0.007 RESID 339 (A): CB 19.423 19.423 19.678 -0.255 RESID 339 (A): H 8.119 8.119 7.309 0.810 RESID 340 (N): N 117.397 117.397 116.876 0.521 RESID 340 (N): HA 5.008 5.008 5.287 -0.279 RESID 340 (N): CA 53.423 53.423 52.925 0.498 RESID 340 (N): CB 39.299 39.299 39.611 -0.312 RESID 340 (N): H 8.425 8.425 7.695 0.730 RESID 341 (T): N 111.761 111.761 111.418 0.343 RESID 341 (T): HA 5.387 5.387 5.575 -0.188 RESID 341 (T): CA 61.310 61.310 60.864 0.446 RESID 341 (T): CB 71.825 71.825 71.744 0.081 RESID 341 (T): H 7.800 7.800 7.501 0.299 RESID 342 (K): N 122.431 122.431 122.222 0.209 RESID 342 (K): HA 4.542 4.542 4.674 -0.132 RESID 342 (K): CA 55.551 55.551 54.533 1.018 RESID 342 (K): CB 37.098 37.098 36.599 0.499 RESID 342 (K): H 8.764 8.764 9.181 -0.417 RESID 343 (E): N 118.450 118.450 119.397 -0.947 RESID 343 (E): HA 4.626 4.626 4.945 -0.319 RESID 343 (E): CA 54.605 54.605 55.199 -0.594 RESID 343 (E): CB 32.034 32.034 31.179 0.855 RESID 343 (E): H 7.840 7.840 8.415 -0.575 RESID 344 (C): N 124.814 124.814 123.063 1.751 RESID 344 (C): HA 3.861 3.861 4.114 -0.253 RESID 344 (C): CA 56.215 56.215 57.016 -0.801 RESID 344 (C): CB 31.072 31.072 28.031 3.041 RESID 344 (C): H 8.442 8.442 8.400 0.042 RESID 345 (P): HA 4.133 4.133 4.188 -0.055 RESID 345 (P): CA 63.482 63.482 63.669 -0.187 RESID 345 (P): CB 32.365 32.365 31.363 1.002 RESID 346 (K): N 121.802 121.802 116.500 5.302 RESID 346 (K): HA 4.339 4.339 4.325 0.014 RESID 346 (K): CA 56.990 56.990 57.136 -0.146 RESID 346 (K): CB 33.247 33.247 33.112 0.135 RESID 346 (K): H 9.097 9.097 7.445 1.652 RESID 347 (C): N 119.802 119.802 112.790 7.012 RESID 347 (C): HA 4.843 4.843 4.674 0.169 RESID 347 (C): CA 59.186 59.186 57.830 1.356 RESID 347 (C): CB 31.533 31.533 28.101 3.432 RESID 347 (C): H 8.579 8.579 7.465 1.114 RESID 348 (H): N 116.272 116.272 116.625 -0.353 RESID 348 (H): HA 4.455 4.455 4.272 0.183 RESID 348 (H): CA 57.580 57.580 56.785 0.795 RESID 348 (H): CB 25.861 25.861 26.645 -0.784 RESID 348 (H): H 7.677 7.677 7.602 0.075 RESID 349 (V): N 121.807 121.807 120.440 1.367 RESID 349 (V): HA 4.262 4.262 4.163 0.099 RESID 349 (V): CA 63.720 63.720 62.221 1.499 RESID 349 (V): CB 32.061 32.061 32.845 -0.784 RESID 349 (V): H 8.419 8.419 7.338 1.081 RESID 350 (T): N 121.010 121.010 123.510 -2.500 RESID 350 (T): HA 4.498 4.498 4.544 -0.046 RESID 350 (T): CA 64.184 64.184 63.902 0.282 RESID 350 (T): CB 69.914 69.914 68.251 1.663 RESID 350 (T): H 8.351 8.351 8.566 -0.215 RESID 351 (I): N 125.134 125.134 127.141 -2.007 RESID 351 (I): HA 4.640 4.640 4.638 0.002 RESID 351 (I): CA 59.764 59.764 59.088 0.676 RESID 351 (I): CB 41.528 41.528 41.667 -0.139 RESID 351 (I): H 9.122 9.122 9.295 -0.173 RESID 352 (E): N 124.856 124.856 126.854 -1.998 RESID 352 (E): HA 5.018 5.018 4.695 0.323 RESID 352 (E): CA 54.444 54.444 55.385 -0.941 RESID 352 (E): CB 32.040 32.040 31.343 0.697 RESID 352 (E): H 8.182 8.182 8.681 -0.499 RESID 353 (K): N 125.146 125.146 123.177 1.969 RESID 353 (K): HA 3.603 3.603 3.297 0.306 RESID 353 (K): CA 56.558 56.558 56.124 0.434 RESID 353 (K): CB 32.862 32.862 32.371 0.491 RESID 353 (K): H 7.979 7.979 7.974 0.005 RESID 354 (D): N 126.881 126.881 124.987 1.894 RESID 354 (D): HA 4.657 4.657 4.455 0.202 RESID 354 (D): CA 53.240 53.240 55.722 -2.482 RESID 354 (D): CB 41.439 41.439 41.565 -0.126 RESID 354 (D): H 8.278 8.278 8.547 -0.269 RESID 355 (G): N 109.705 109.705 105.898 3.807 RESID 355 (G): CA 45.211 45.211 45.535 -0.325 RESID 355 (G): H 8.047 8.047 7.774 0.273 RESID 356 (G): N 107.360 107.360 108.580 -1.220 RESID 356 (G): CA 45.561 45.561 44.600 0.961 RESID 356 (G): H 8.382 8.382 8.413 -0.031 RESID 357 (S): N 114.405 114.405 114.843 -0.438 RESID 357 (S): HA 4.420 4.420 4.474 -0.054 RESID 357 (S): CA 57.440 57.440 57.409 0.031 RESID 357 (S): CB 64.250 64.250 64.714 -0.464 RESID 357 (S): H 7.848 7.848 7.487 0.361 RESID 358 (N): N 119.779 119.779 119.683 0.096 RESID 358 (N): HA 4.791 4.791 4.777 0.014 RESID 358 (N): CA 54.270 54.270 54.823 -0.553 RESID 358 (N): CB 39.487 39.487 39.203 0.284 RESID 358 (N): H 8.876 8.876 8.937 -0.061 RESID 359 (H): N 120.336 120.336 119.709 0.627 RESID 359 (H): HA 3.345 3.345 4.542 -1.197 RESID 359 (H): CA 53.946 53.946 56.029 -2.083 RESID 359 (H): CB 26.960 26.960 29.784 -2.824 RESID 359 (H): H 7.985 7.985 8.159 -0.174 RESID 360 (M): N 129.038 129.038 124.699 4.339 RESID 360 (M): HA 4.486 4.486 4.955 -0.469 RESID 360 (M): CA 52.448 52.448 54.180 -1.732 RESID 360 (M): CB 30.449 30.449 35.949 -5.500 RESID 360 (M): H 8.736 8.736 8.398 0.338 RESID 361 (V): N 120.803 120.803 119.700 1.103 RESID 361 (V): HA 4.406 4.406 4.496 -0.090 RESID 361 (V): CA 60.918 60.918 59.983 0.935 RESID 361 (V): CB 33.523 33.523 33.074 0.449 RESID 361 (V): H 7.724 7.724 8.014 -0.290 RESID 362 (C): N 130.486 130.486 125.216 5.270 RESID 362 (C): HA 4.061 4.061 4.521 -0.460 RESID 362 (C): CA 61.870 61.870 60.011 1.859 RESID 362 (C): CB 31.457 31.457 28.952 2.505 RESID 362 (C): H 9.336 9.336 8.467 0.869 RESID 363 (R): N 125.072 125.072 125.480 -0.408 RESID 363 (R): HA 4.233 4.233 4.359 -0.126 RESID 363 (R): CA 56.645 56.645 56.407 0.238 RESID 363 (R): CB 30.264 30.264 29.964 0.300 RESID 363 (R): H 7.912 7.912 8.727 -0.815 RESID 364 (N): N 124.371 124.371 120.502 3.869 RESID 364 (N): HA 4.760 4.760 4.657 0.103 RESID 364 (N): CA 53.160 53.160 53.330 -0.170 RESID 364 (N): CB 38.128 38.128 39.304 -1.177 RESID 364 (N): H 9.468 9.468 7.775 1.693 RESID 365 (Q): N 129.368 129.368 125.243 4.125 RESID 365 (Q): HA 3.982 3.982 4.124 -0.142 RESID 365 (Q): CA 58.109 58.109 57.963 0.146 RESID 365 (Q): CB 28.170 28.170 28.461 -0.291 RESID 365 (Q): H 9.428 9.428 8.717 0.711 RESID 366 (N): N 115.099 115.099 116.828 -1.729 RESID 366 (N): HA 4.766 4.766 4.707 0.059 RESID 366 (N): CA 53.479 53.479 54.720 -1.241 RESID 366 (N): CB 38.813 38.813 39.571 -0.758 RESID 366 (N): H 7.977 7.977 8.302 -0.325 RESID 367 (C): N 124.097 124.097 118.242 5.855 RESID 367 (C): HA 4.363 4.363 4.709 -0.346 RESID 367 (C): CA 60.880 60.880 59.087 1.792 RESID 367 (C): CB 32.564 32.564 30.079 2.485 RESID 367 (C): H 8.134 8.134 7.762 0.372 RESID 368 (K): N 109.366 109.366 118.264 -8.898 RESID 368 (K): HA 4.175 4.175 4.096 0.079 RESID 368 (K): CA 57.874 57.874 57.174 0.700 RESID 368 (K): CB 29.631 29.631 29.752 -0.120 RESID 368 (K): H 7.838 7.838 8.219 -0.381 RESID 369 (A): N 125.636 125.636 121.490 4.146 RESID 369 (A): HA 4.213 4.213 4.421 -0.208 RESID 369 (A): CA 54.250 54.250 52.148 2.102 RESID 369 (A): CB 20.047 20.047 20.627 -0.580 RESID 369 (A): H 8.957 8.957 7.419 1.538 RESID 370 (E): N 117.214 117.214 121.456 -4.242 RESID 370 (E): HA 5.713 5.713 5.282 0.431 RESID 370 (E): CA 54.654 54.654 55.947 -1.293 RESID 370 (E): CB 31.640 31.640 31.075 0.565 RESID 370 (E): H 8.437 8.437 8.560 -0.123 RESID 371 (F): N 122.060 122.060 118.633 3.427 RESID 371 (F): HA 5.586 5.586 5.348 0.238 RESID 371 (F): CA 55.373 55.373 55.675 -0.301 RESID 371 (F): CB 41.679 41.679 41.252 0.427 RESID 371 (F): H 8.689 8.689 8.562 0.127 RESID 372 (C): N 122.420 122.420 118.994 3.426 RESID 372 (C): HA 5.232 5.232 5.119 0.113 RESID 372 (C): CA 56.771 56.771 57.475 -0.704 RESID 372 (C): CB 33.620 33.620 29.671 3.949 RESID 372 (C): H 8.686 8.686 8.535 0.151 RESID 373 (W): N 130.488 130.488 128.209 2.279 RESID 373 (W): HA 4.246 4.246 4.634 -0.388 RESID 373 (W): CA 60.476 60.476 59.955 0.521 RESID 373 (W): CB 31.934 31.934 30.151 1.783 RESID 373 (W): H 9.841 9.841 8.985 0.856 RESID 374 (V): N 117.253 117.253 116.820 0.433 RESID 374 (V): HA 3.480 3.480 3.751 -0.271 RESID 374 (V): CA 66.315 66.315 65.513 0.802 RESID 374 (V): CB 32.890 32.890 32.894 -0.004 RESID 374 (V): H 8.979 8.979 7.653 1.326 RESID 375 (C): N 116.139 116.139 114.450 1.689 RESID 375 (C): HA 4.873 4.873 4.702 0.171 RESID 375 (C): CA 58.459 58.459 57.809 0.650 RESID 375 (C): CB 32.060 32.060 28.039 4.021 RESID 375 (C): H 8.136 8.136 7.687 0.449 RESID 376 (L): N 120.432 120.432 120.175 0.257 RESID 376 (L): HA 4.467 4.467 4.493 -0.026 RESID 376 (L): CA 57.196 57.196 55.648 1.548 RESID 376 (L): CB 39.038 39.038 40.338 -1.300 RESID 376 (L): H 8.424 8.424 7.566 0.858 RESID 377 (G): N 111.781 111.781 106.903 4.878 RESID 377 (G): CA 43.562 43.562 43.968 -0.406 RESID 377 (G): H 9.332 9.332 7.707 1.625 RESID 378 (P): HA 4.720 4.720 4.520 0.200 RESID 378 (P): CA 62.727 62.727 62.111 0.616 RESID 378 (P): CB 31.920 31.920 33.196 -1.276 RESID 379 (W): N 122.708 122.708 118.188 4.520 RESID 379 (W): HA 4.157 4.157 4.518 -0.361 RESID 379 (W): CA 59.752 59.752 59.712 0.040 RESID 379 (W): CB 30.060 30.060 28.201 1.859 RESID 379 (W): H 8.143 8.143 8.201 -0.058 RESID 380 (E): N 118.643 118.643 122.377 -3.734 RESID 380 (E): HA 3.880 3.880 4.020 -0.140 RESID 380 (E): CA 62.360 62.360 61.497 0.863 RESID 380 (E): CB 27.640 27.640 26.887 0.753 RESID 380 (E): H 9.078 9.078 8.276 0.802 RESID 381 (P): HA 4.181 4.181 4.258 -0.077 RESID 381 (P): CA 65.126 65.126 64.772 0.354 RESID 381 (P): CB 30.998 30.998 31.295 -0.297 RESID 382 (H): N 114.442 114.442 117.112 -2.670 RESID 382 (H): HA 3.630 3.630 4.914 -1.284 RESID 382 (H): CA 58.814 58.814 57.450 1.364 RESID 382 (H): CB 26.032 26.032 30.701 -4.670 RESID 382 (H): H 7.991 7.991 7.559 0.432 RESID 383 (G): N 107.158 107.158 107.590 -0.432 RESID 383 (G): CA 45.699 45.699 46.318 -0.619 RESID 383 (G): H 7.870 7.870 8.581 -0.711 RESID 384 (S): N 116.650 116.650 117.953 -1.303 RESID 384 (S): HA 4.286 4.286 4.250 0.036 RESID 384 (S): CA 57.759 57.759 60.584 -2.825 RESID 384 (S): CB 63.780 63.780 63.912 -0.132 RESID 384 (S): H 7.594 7.594 7.904 -0.310 RESID 385 (A): N 125.612 125.612 122.555 3.057 RESID 385 (A): HA 4.234 4.234 4.437 -0.203 RESID 385 (A): CA 53.282 53.282 51.025 2.257 RESID 385 (A): CB 18.298 18.298 21.278 -2.980 RESID 385 (A): H 8.366 8.366 7.372 0.994 RESID 386 (W): N 114.748 114.748 123.249 -8.501 RESID 386 (W): HA 4.604 4.604 4.704 -0.100 RESID 386 (W): CA 56.654 56.654 57.128 -0.474 RESID 386 (W): CB 29.116 29.116 28.999 0.117 RESID 386 (W): H 7.365 7.365 8.599 -1.234 RESID 387 (Y): N 120.590 120.590 123.559 -2.969 RESID 387 (Y): HA 4.255 4.255 4.733 -0.478 RESID 387 (Y): CA 58.600 58.600 56.367 2.233 RESID 387 (Y): CB 39.340 39.340 39.848 -0.508 RESID 387 (Y): H 7.320 7.320 7.947 -0.627 RESID 388 (N): N 123.078 123.078 117.785 5.293 RESID 388 (N): HA 4.694 4.694 4.674 0.020 RESID 388 (N): CA 52.800 52.800 52.999 -0.199 RESID 388 (N): CB 39.700 39.700 37.469 2.231 RESID 388 (N): H 7.625 7.625 8.433 -0.808 RESID 389 (C): N 124.806 124.806 126.005 -1.199 RESID 389 (C): HA 4.293 4.293 4.225 0.068 RESID 389 (C): CA 60.400 60.400 57.909 2.491 RESID 389 (C): CB 29.700 29.700 25.265 4.435 RESID 389 (C): H 8.054 8.054 8.128 -0.074 RESID 390 (N): N 123.811 123.811 121.738 2.073 RESID 390 (N): HA 4.793 4.793 4.391 0.402 RESID 390 (N): CA 53.100 53.100 54.014 -0.914 RESID 390 (N): CB 39.300 39.300 37.658 1.641 RESID 390 (N): H 8.352 8.352 8.455 -0.103 RESID 391 (R): N 121.091 121.091 116.551 4.540 RESID 391 (R): HA 4.248 4.248 4.437 -0.189 RESID 391 (R): CA 56.440 56.440 55.553 0.887 RESID 391 (R): CB 30.650 30.650 31.221 -0.571 RESID 391 (R): H 8.271 8.271 7.858 0.413 RESID 392 (Y): N 120.924 120.924 115.313 5.611 RESID 392 (Y): HA 4.552 4.552 4.691 -0.140 RESID 392 (Y): CA 58.200 58.200 57.311 0.889 RESID 392 (Y): CB 38.700 38.700 39.082 -0.382 RESID 392 (Y): H 8.044 8.044 8.468 -0.424 RESID 393 (N): N 120.939 120.939 117.952 2.987 RESID 393 (N): HA 4.687 4.687 4.493 0.194 RESID 393 (N): CA 53.200 53.200 52.493 0.707 RESID 393 (N): CB 39.200 39.200 38.512 0.688 RESID 393 (N): H 8.193 8.193 7.818 0.375 RESID 394 (E): N 121.261 121.261 119.282 1.979 RESID 394 (E): CA 56.700 56.700 56.273 0.427 RESID 394 (E): CB 30.300 30.300 29.888 0.412 RESID 394 (E): H 8.250 8.250 7.775 0.475 RESID 395 (D): N 121.056 121.056 122.273 -1.217 RESID 395 (D): HA 4.262 4.262 4.573 -0.311 RESID 395 (D): CA 54.400 54.400 55.034 -0.634 RESID 395 (D): CB 41.200 41.200 41.413 -0.212 RESID 395 (D): H 8.316 8.316 8.373 -0.057 N HA C CA CB H RESID 325 (K): -0.480 -0.121 ----- 0.364 0.860 -0.118 RESID 326 (K): 1.558 -0.030 ----- 0.727 -0.600 -0.021 RESID 327 (C): 1.000 0.029 ----- -0.964 0.685 -0.240 RESID 328 (D): 2.279 0.304 ----- -1.635 0.835 0.217 RESID 329 (D): -2.290 0.056 ----- -0.194 -0.421 0.061 RESID 330 (D): ----- ----- ----- 0.273 -1.279 ----- RESID 331 (S): -5.252 -0.191 ----- 1.294 1.181 -0.297 RESID 332 (E): 1.643 0.121 ----- 0.261 0.373 0.843 RESID 333 (T): 4.807 -0.019 ----- 0.995 1.257 0.379 RESID 334 (S): -1.385 0.008 ----- -0.484 -1.175 0.367 RESID 335 (N): -2.644 0.192 ----- -3.445 0.121 -0.624 RESID 336 (W): 2.732 -0.044 ----- -0.614 0.124 -0.209 RESID 337 (I): 1.422 1.149 ----- -2.088 1.808 0.554 RESID 338 (A): 5.103 0.021 ----- -1.531 0.631 -0.338 RESID 339 (A): 4.648 0.067 ----- 0.007 -0.255 0.810 RESID 340 (N): 0.521 -0.279 ----- 0.498 -0.312 0.730 RESID 341 (T): 0.343 -0.188 ----- 0.446 0.081 0.299 RESID 342 (K): 0.209 -0.132 ----- 1.018 0.499 -0.417 RESID 343 (E): -0.947 -0.319 ----- -0.594 0.855 -0.575 RESID 344 (C): 1.751 -0.253 ----- -0.801 3.041 0.042 RESID 345 (P): ----- -0.055 ----- -0.187 1.002 ----- RESID 346 (K): 5.302 0.014 ----- -0.146 0.135 1.652 RESID 347 (C): 7.012 0.169 ----- 1.356 3.432 1.114 RESID 348 (H): -0.353 0.183 ----- 0.795 -0.784 0.075 RESID 349 (V): 1.367 0.099 ----- 1.499 -0.784 1.081 RESID 350 (T): -2.500 -0.046 ----- 0.282 1.663 -0.215 RESID 351 (I): -2.007 0.002 ----- 0.676 -0.139 -0.173 RESID 352 (E): -1.998 0.323 ----- -0.941 0.697 -0.499 RESID 353 (K): 1.969 0.306 ----- 0.434 0.491 0.005 RESID 354 (D): 1.894 0.202 ----- -2.482 -0.126 -0.269 RESID 355 (G): 3.807 ----- ----- -0.325 ----- 0.273 RESID 356 (G): -1.220 ----- ----- 0.961 ----- -0.031 RESID 357 (S): -0.438 -0.054 ----- 0.031 -0.464 0.361 RESID 358 (N): 0.096 0.014 ----- -0.553 0.284 -0.061 RESID 359 (H): 0.627 -1.197 ----- -2.083 -2.824 -0.174 RESID 360 (M): 4.339 -0.469 ----- -1.732 -5.500 0.338 RESID 361 (V): 1.103 -0.090 ----- 0.935 0.449 -0.290 RESID 362 (C): 5.270 -0.460 ----- 1.859 2.505 0.869 RESID 363 (R): -0.408 -0.126 ----- 0.238 0.300 -0.815 RESID 364 (N): 3.869 0.103 ----- -0.170 -1.177 1.693 RESID 365 (Q): 4.125 -0.142 ----- 0.146 -0.291 0.711 RESID 366 (N): -1.729 0.059 ----- -1.241 -0.758 -0.325 RESID 367 (C): 5.855 -0.346 ----- 1.792 2.485 0.372 RESID 368 (K): -8.898 0.079 ----- 0.700 -0.120 -0.381 RESID 369 (A): 4.146 -0.208 ----- 2.102 -0.580 1.538 RESID 370 (E): -4.242 0.431 ----- -1.293 0.565 -0.123 RESID 371 (F): 3.427 0.238 ----- -0.301 0.427 0.127 RESID 372 (C): 3.426 0.113 ----- -0.704 3.949 0.151 RESID 373 (W): 2.279 -0.388 ----- 0.521 1.783 0.856 RESID 374 (V): 0.433 -0.271 ----- 0.802 -0.004 1.326 RESID 375 (C): 1.689 0.171 ----- 0.650 4.021 0.449 RESID 376 (L): 0.257 -0.026 ----- 1.548 -1.300 0.858 RESID 377 (G): 4.878 ----- ----- -0.406 ----- 1.625 RESID 378 (P): ----- 0.200 ----- 0.616 -1.276 ----- RESID 379 (W): 4.520 -0.361 ----- 0.040 1.859 -0.058 RESID 380 (E): -3.734 -0.140 ----- 0.863 0.753 0.802 RESID 381 (P): ----- -0.077 ----- 0.354 -0.297 ----- RESID 382 (H): -2.670 -1.284 ----- 1.364 -4.670 0.432 RESID 383 (G): -0.432 ----- ----- -0.619 ----- -0.711 RESID 384 (S): -1.303 0.036 ----- -2.825 -0.132 -0.310 RESID 385 (A): 3.057 -0.203 ----- 2.257 -2.980 0.994 RESID 386 (W): -8.501 -0.100 ----- -0.474 0.117 -1.234 RESID 387 (Y): -2.969 -0.478 ----- 2.233 -0.508 -0.627 RESID 388 (N): 5.293 0.020 ----- -0.199 2.231 -0.808 RESID 389 (C): -1.199 0.068 ----- 2.491 4.435 -0.074 RESID 390 (N): 2.073 0.402 ----- -0.914 1.641 -0.103 RESID 391 (R): 4.540 -0.189 ----- 0.887 -0.571 0.413 RESID 392 (Y): 5.611 -0.140 ----- 0.889 -0.382 -0.424 RESID 393 (N): 2.987 0.194 ----- 0.707 0.688 0.375 RESID 394 (E): 1.979 ----- ----- 0.427 0.412 0.475 RESID 395 (D): -1.217 -0.311 ----- -0.634 -0.212 -0.057 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 67 Average Difference: -0.991 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 73 Average Difference: 0.053 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 72 Average Difference: -0.082 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.700 ppm Count: 68 Average Difference: -0.283 +/- 1.689 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 67 Average Difference: -0.189 +/- 0.637 ppm