For BMRB entry 25931: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 122.479 -1.007 RESID 431 (K): C 176.470 176.470 176.676 -0.206 RESID 431 (K): CA 56.046 56.046 55.862 0.184 RESID 431 (K): CB 32.213 32.213 32.972 -0.759 RESID 431 (K): H 8.503 8.503 8.168 0.335 RESID 432 (R): N 122.845 122.845 121.750 1.095 RESID 432 (R): C 176.155 176.155 175.105 1.050 RESID 432 (R): CA 55.385 55.385 56.052 -0.667 RESID 432 (R): CB 29.615 29.615 29.824 -0.209 RESID 432 (R): H 8.403 8.403 7.809 0.594 RESID 433 (S): N 117.709 117.709 117.153 0.556 RESID 433 (S): C 174.350 174.350 174.942 -0.592 RESID 433 (S): CA 57.970 57.970 59.065 -1.095 RESID 433 (S): CB 63.389 63.389 62.250 1.139 RESID 433 (S): H 8.219 8.219 8.446 -0.227 RESID 434 (W): N 122.436 122.436 126.590 -4.154 RESID 434 (W): C 175.682 175.682 177.607 -1.925 RESID 434 (W): CA 56.945 56.945 59.631 -2.686 RESID 434 (W): CB 28.749 28.749 29.492 -0.743 RESID 434 (W): H 8.143 8.143 8.187 -0.044 RESID 435 (D): N 119.681 119.681 116.312 3.369 RESID 435 (D): C 175.734 175.734 176.762 -1.028 RESID 435 (D): CA 53.097 53.097 56.564 -3.467 RESID 435 (D): CB 38.446 38.446 40.181 -1.735 RESID 435 (D): H 8.107 8.107 8.549 -0.442 RESID 436 (T): N 113.878 113.878 115.825 -1.947 RESID 436 (T): C 174.841 174.841 175.350 -0.509 RESID 436 (T): CA 62.342 62.342 62.734 -0.392 RESID 436 (T): CB 68.789 68.789 68.662 0.127 RESID 436 (T): H 7.890 7.890 8.590 -0.700 RESID 437 (E): N 121.040 121.040 125.490 -4.450 RESID 437 (E): C 176.085 176.085 175.561 0.524 RESID 437 (E): CA 56.271 56.271 58.925 -2.655 RESID 437 (E): CB 27.760 27.760 30.061 -2.301 RESID 437 (E): H 8.178 8.178 8.671 -0.493 RESID 438 (S): N 115.041 115.041 107.452 7.589 RESID 438 (S): C 174.622 174.622 174.112 0.510 RESID 438 (S): CA 58.337 58.337 57.448 0.889 RESID 438 (S): CB 63.257 63.257 65.005 -1.748 RESID 438 (S): H 8.014 8.014 7.275 0.739 RESID 439 (V): N 119.164 119.164 121.631 -2.467 RESID 439 (V): C 175.866 175.866 174.759 1.107 RESID 439 (V): CA 62.223 62.223 64.951 -2.728 RESID 439 (V): CB 31.602 31.602 31.976 -0.374 RESID 439 (V): H 7.867 7.867 8.447 -0.580 RESID 440 (L): N 122.292 122.292 120.974 1.318 RESID 440 (L): CA 54.619 54.619 51.422 3.196 RESID 440 (L): CB 31.602 31.602 43.462 -11.860 RESID 440 (L): H 7.951 7.951 7.356 0.595 RESID 442 (M): C 178.354 178.354 178.194 0.160 RESID 443 (W): N 117.586 117.586 118.684 -1.098 RESID 443 (W): CA 59.593 59.593 60.038 -0.445 RESID 443 (W): CB 28.461 28.461 27.680 0.780 RESID 443 (W): H 8.163 8.163 8.039 0.124 RESID 444 (V): C 177.425 177.425 177.788 -0.363 RESID 444 (V): CA 65.850 65.850 65.280 0.570 RESID 445 (L): N 119.396 119.396 120.569 -1.173 RESID 445 (L): C 178.275 178.275 178.401 -0.126 RESID 445 (L): CA 57.792 57.792 57.753 0.039 RESID 445 (L): CB 40.192 40.192 41.363 -1.171 RESID 445 (L): H 7.598 7.598 7.512 0.086 RESID 446 (A): N 119.287 119.287 121.549 -2.262 RESID 446 (A): C 178.827 178.827 179.810 -0.983 RESID 446 (A): CA 55.134 55.134 55.057 0.077 RESID 446 (A): CB 17.032 17.032 18.297 -1.265 RESID 446 (A): H 8.360 8.360 8.528 -0.168 RESID 447 (L): N 117.101 117.101 119.580 -2.479 RESID 447 (L): C 178.564 178.564 179.139 -0.575 RESID 447 (L): CA 57.818 57.818 57.907 -0.089 RESID 447 (L): CB 40.615 40.615 41.995 -1.380 RESID 447 (L): H 7.906 7.906 8.354 -0.448 RESID 448 (I): N 118.874 118.874 119.400 -0.526 RESID 448 (I): C 177.504 177.504 178.066 -0.562 RESID 448 (I): CA 65.667 65.667 65.845 -0.178 RESID 448 (I): CB 36.492 36.492 37.781 -1.289 RESID 448 (I): H 8.206 8.206 7.679 0.527 RESID 449 (V): N 118.932 118.932 119.994 -1.062 RESID 449 (V): C 179.107 179.107 178.162 0.945 RESID 449 (V): CA 66.917 66.917 67.005 -0.088 RESID 449 (V): CB 30.226 30.226 31.685 -1.459 RESID 449 (V): H 8.271 8.271 7.385 0.886 RESID 450 (I): N 123.013 123.013 120.181 2.832 RESID 450 (I): C 177.092 177.092 178.205 -1.113 RESID 450 (I): CA 65.594 65.594 64.994 0.600 RESID 450 (I): CB 36.594 36.594 37.578 -0.984 RESID 450 (I): H 8.603 8.603 7.557 1.046 RESID 451 (F): N 119.352 119.352 119.244 0.108 RESID 451 (F): C 177.408 177.408 178.091 -0.683 RESID 451 (F): CA 61.389 61.389 62.768 -1.379 RESID 451 (F): CB 37.970 37.970 38.305 -0.335 RESID 451 (F): H 8.630 8.630 8.090 0.540 RESID 452 (L): N 118.462 118.462 118.949 -0.487 RESID 452 (L): C 177.959 177.959 179.025 -1.066 RESID 452 (L): CA 57.606 57.606 58.126 -0.520 RESID 452 (L): CB 40.924 40.924 41.610 -0.686 RESID 452 (L): H 8.732 8.732 8.196 0.536 RESID 453 (T): N 116.076 116.076 117.110 -1.034 RESID 453 (T): C 176.199 176.199 177.011 -0.812 RESID 453 (T): CA 67.919 67.919 66.818 1.101 RESID 453 (T): CB 67.006 67.006 68.397 -1.391 RESID 453 (T): H 8.107 8.107 8.417 -0.310 RESID 454 (I): N 120.174 120.174 121.320 -1.146 RESID 454 (I): C 176.934 176.934 177.453 -0.519 RESID 454 (I): CA 65.145 65.145 65.273 -0.128 RESID 454 (I): CB 36.595 36.595 37.434 -0.839 RESID 454 (I): H 8.050 8.050 8.551 -0.501 RESID 455 (A): N 121.197 121.197 123.297 -2.100 RESID 455 (A): C 178.897 178.897 179.722 -0.825 RESID 455 (A): CA 55.346 55.346 55.609 -0.263 RESID 455 (A): CB 17.074 17.074 18.097 -1.023 RESID 455 (A): H 8.255 8.255 8.043 0.212 RESID 456 (V): N 116.760 116.760 118.882 -2.122 RESID 456 (V): C 177.513 177.513 178.011 -0.498 RESID 456 (V): CA 66.494 66.494 66.598 -0.104 RESID 456 (V): CB 30.226 30.226 31.540 -1.313 RESID 456 (V): H 8.215 8.215 8.130 0.085 RESID 457 (L): N 119.491 119.491 120.037 -0.546 RESID 457 (L): C 179.589 179.589 179.146 0.443 RESID 457 (L): CA 58.056 58.056 58.220 -0.164 RESID 457 (L): CB 40.414 40.414 41.622 -1.208 RESID 457 (L): H 8.157 8.157 7.632 0.525 RESID 458 (L): N 118.534 118.534 118.930 -0.396 RESID 458 (L): C 178.949 178.949 178.776 0.173 RESID 458 (L): CA 57.395 57.395 57.785 -0.390 RESID 458 (L): CB 40.615 40.615 41.381 -0.766 RESID 458 (L): H 8.562 8.562 8.531 0.031 RESID 459 (A): N 122.364 122.364 122.366 -0.002 RESID 459 (A): C 179.842 179.842 179.622 0.220 RESID 459 (A): CA 55.173 55.173 54.948 0.225 RESID 459 (A): CB 17.083 17.083 18.451 -1.367 RESID 459 (A): H 8.403 8.403 8.118 0.285 RESID 460 (L): N 118.056 118.056 117.792 0.264 RESID 460 (L): C 179.308 179.308 178.365 0.943 RESID 460 (L): CA 57.673 57.673 57.394 0.279 RESID 460 (L): CB 40.414 40.414 41.692 -1.278 RESID 460 (L): H 8.530 8.530 7.799 0.731 RESID 461 (R): N 119.570 119.570 117.974 1.596 RESID 461 (R): C 178.608 178.608 178.610 -0.002 RESID 461 (R): CA 57.818 57.818 58.679 -0.861 RESID 461 (R): CB 28.607 28.607 30.525 -1.918 RESID 461 (R): H 8.051 8.051 7.422 0.629 RESID 462 (F): N 118.758 118.758 119.825 -1.067 RESID 462 (F): C 177.180 177.180 177.635 -0.455 RESID 462 (F): CA 60.701 60.701 61.198 -0.497 RESID 462 (F): CB 38.530 38.530 38.855 -0.325 RESID 462 (F): H 8.463 8.463 8.154 0.309 RESID 463 (C): N 116.550 116.550 117.008 -0.458 RESID 463 (C): C 176.092 176.092 176.777 -0.685 RESID 463 (C): CA 62.129 62.129 62.166 -0.037 RESID 463 (C): CB 26.966 26.966 26.816 0.150 RESID 463 (C): H 8.317 8.317 7.695 0.622 RESID 464 (G): N 107.731 107.731 110.691 -2.960 RESID 464 (G): C 174.972 174.972 175.935 -0.963 RESID 464 (G): CA 46.074 46.074 47.183 -1.109 RESID 464 (G): H 8.079 8.079 7.928 0.151 RESID 465 (I): N 120.035 120.035 120.812 -0.777 RESID 465 (I): C 176.563 176.563 177.556 -0.993 RESID 465 (I): CA 62.500 62.500 64.198 -1.698 RESID 465 (I): CB 37.409 37.409 37.919 -0.509 RESID 465 (I): H 7.771 7.771 7.603 0.168 RESID 466 (Y): N 118.754 118.754 116.762 1.992 RESID 466 (Y): C 176.313 176.313 176.318 -0.005 RESID 466 (Y): CA 58.506 58.506 59.815 -1.308 RESID 466 (Y): CB 37.917 37.917 38.503 -0.586 RESID 466 (Y): H 7.830 7.830 7.534 0.296 RESID 467 (G): N 108.001 108.001 105.689 2.312 RESID 467 (G): C 174.271 174.271 174.702 -0.431 RESID 467 (G): CA 45.624 45.624 45.299 0.325 RESID 467 (G): H 7.912 7.912 7.690 0.222 RESID 468 (Y): N 119.906 119.906 119.653 0.253 RESID 468 (Y): C 175.743 175.743 174.778 0.965 RESID 468 (Y): CA 58.268 58.268 61.236 -2.967 RESID 468 (Y): CB 37.613 37.613 37.642 -0.029 RESID 468 (Y): H 7.891 7.891 8.884 -0.993 RESID 469 (R): N 120.994 120.994 119.037 1.957 RESID 469 (R): C 175.945 175.945 174.638 1.307 RESID 469 (R): CA 55.536 55.536 55.579 -0.043 RESID 469 (R): CB 30.035 30.035 31.837 -1.802 RESID 469 (R): H 7.868 7.868 8.023 -0.155 RESID 470 (L): N 121.404 121.404 118.027 3.377 RESID 470 (L): C 176.689 176.689 176.696 -0.007 RESID 470 (L): CA 54.908 54.908 54.862 0.046 RESID 470 (L): CB 41.077 41.077 41.874 -0.797 RESID 470 (L): H 7.906 7.906 7.992 -0.086 RESID 471 (R): N 120.513 120.513 121.266 -0.753 RESID 471 (R): C 175.778 175.778 176.439 -0.661 RESID 471 (R): CA 55.358 55.358 58.690 -3.332 RESID 471 (R): CB 29.982 29.982 29.002 0.980 RESID 471 (R): H 7.902 7.902 8.504 -0.602 RESID 472 (R): N 122.770 122.770 121.663 1.107 RESID 472 (R): C 175.428 175.428 176.569 -1.141 RESID 472 (R): CA 55.596 55.596 58.061 -2.465 RESID 472 (R): CB 29.982 29.982 30.296 -0.314 RESID 472 (R): H 8.220 8.220 8.351 -0.131 N HA C CA CB H RESID 432 (R): 1.095 ----- 1.050 -0.667 -0.209 0.594 RESID 433 (S): 0.556 ----- -0.592 -1.095 1.139 -0.227 RESID 434 (W): -4.154 ----- -1.925 -2.686 -0.743 -0.044 RESID 435 (D): 3.369 ----- -1.028 -3.467 -1.735 -0.442 RESID 436 (T): -1.947 ----- -0.509 -0.392 0.127 -0.700 RESID 437 (E): -4.450 ----- 0.524 -2.655 -2.301 -0.493 RESID 438 (S): 7.589 ----- 0.510 0.889 -1.748 0.739 RESID 439 (V): -2.467 ----- 1.107 -2.728 -0.374 -0.580 RESID 440 (L): 1.318 ----- ----- 3.196 -11.860 0.595 RESID 442 (M): ----- ----- 0.160 ----- ----- ----- RESID 443 (W): -1.098 ----- ----- -0.445 0.780 0.124 RESID 444 (V): ----- ----- -0.363 0.570 ----- ----- RESID 445 (L): -1.173 ----- -0.126 0.039 -1.171 0.086 RESID 446 (A): -2.262 ----- -0.983 0.077 -1.265 -0.168 RESID 447 (L): -2.479 ----- -0.575 -0.089 -1.380 -0.448 RESID 448 (I): -0.526 ----- -0.562 -0.178 -1.289 0.527 RESID 449 (V): -1.062 ----- 0.945 -0.088 -1.459 0.886 RESID 450 (I): 2.832 ----- -1.113 0.600 -0.984 1.046 RESID 451 (F): 0.108 ----- -0.683 -1.379 -0.335 0.540 RESID 452 (L): -0.487 ----- -1.066 -0.520 -0.686 0.536 RESID 453 (T): -1.034 ----- -0.812 1.101 -1.391 -0.310 RESID 454 (I): -1.146 ----- -0.519 -0.128 -0.839 -0.501 RESID 455 (A): -2.100 ----- -0.825 -0.263 -1.023 0.212 RESID 456 (V): -2.122 ----- -0.498 -0.104 -1.313 0.085 RESID 457 (L): -0.546 ----- 0.443 -0.164 -1.208 0.525 RESID 458 (L): -0.396 ----- 0.173 -0.390 -0.766 0.031 RESID 459 (A): -0.002 ----- 0.220 0.225 -1.367 0.285 RESID 460 (L): 0.264 ----- 0.943 0.279 -1.278 0.731 RESID 461 (R): 1.596 ----- -0.002 -0.861 -1.918 0.629 RESID 462 (F): -1.067 ----- -0.455 -0.497 -0.325 0.309 RESID 463 (C): -0.458 ----- -0.685 -0.037 0.150 0.622 RESID 464 (G): -2.960 ----- -0.963 -1.109 ----- 0.151 RESID 465 (I): -0.777 ----- -0.993 -1.698 -0.509 0.168 RESID 466 (Y): 1.992 ----- -0.005 -1.308 -0.586 0.296 RESID 467 (G): 2.312 ----- -0.431 0.325 ----- 0.222 RESID 468 (Y): 0.253 ----- 0.965 -2.967 -0.029 -0.993 RESID 469 (R): 1.957 ----- 1.307 -0.043 -1.802 -0.155 RESID 470 (L): 3.377 ----- -0.007 0.046 -0.797 -0.086 RESID 471 (R): -0.753 ----- -0.661 -3.332 0.980 -0.602 RESID 472 (R): 1.107 ----- -1.141 -2.465 -0.314 -0.131 DATA CS_STAT_INFO N RMS: 2.237 ppm Count: 39 Average Difference: 0.173 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.784 ppm Count: 39 Average Difference: 0.241 +/- 0.756 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 40 Average Difference: 0.606 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 2.241 ppm Count: 37 Average Difference: 1.097 +/- 1.981 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 39 Average Difference: -0.113 +/- 0.485 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 119.587 1.885 RESID 431 (K): C 176.470 176.470 178.702 -2.232 RESID 431 (K): CA 56.046 56.046 57.939 -1.893 RESID 431 (K): CB 32.213 32.213 32.707 -0.494 RESID 431 (K): H 8.503 8.503 8.461 0.042 RESID 432 (R): N 122.845 122.845 119.864 2.981 RESID 432 (R): C 176.155 176.155 176.447 -0.292 RESID 432 (R): CA 55.385 55.385 57.659 -2.274 RESID 432 (R): CB 29.615 29.615 30.444 -0.829 RESID 432 (R): H 8.403 8.403 8.552 -0.149 RESID 433 (S): N 117.709 117.709 110.957 6.752 RESID 433 (S): C 174.350 174.350 173.620 0.730 RESID 433 (S): CA 57.970 57.970 57.339 0.631 RESID 433 (S): CB 63.389 63.389 65.529 -2.140 RESID 433 (S): H 8.219 8.219 7.732 0.487 RESID 434 (W): N 122.436 122.436 124.212 -1.776 RESID 434 (W): C 175.682 175.682 175.692 -0.010 RESID 434 (W): CA 56.945 56.945 59.559 -2.615 RESID 434 (W): CB 28.749 28.749 29.584 -0.835 RESID 434 (W): H 8.143 8.143 8.690 -0.547 RESID 435 (D): N 119.681 119.681 119.955 -0.274 RESID 435 (D): C 175.734 175.734 176.006 -0.272 RESID 435 (D): CA 53.097 53.097 53.026 0.071 RESID 435 (D): CB 38.446 38.446 41.168 -2.722 RESID 435 (D): H 8.107 8.107 8.076 0.031 RESID 436 (T): N 113.878 113.878 117.346 -3.468 RESID 436 (T): C 174.841 174.841 174.461 0.380 RESID 436 (T): CA 62.342 62.342 61.433 0.909 RESID 436 (T): CB 68.789 68.789 70.183 -1.394 RESID 436 (T): H 7.890 7.890 8.173 -0.283 RESID 437 (E): N 121.040 121.040 122.611 -1.571 RESID 437 (E): C 176.085 176.085 175.513 0.572 RESID 437 (E): CA 56.271 56.271 56.112 0.159 RESID 437 (E): CB 27.760 27.760 30.943 -3.183 RESID 437 (E): H 8.178 8.178 8.624 -0.446 RESID 438 (S): N 115.041 115.041 118.883 -3.842 RESID 438 (S): C 174.622 174.622 174.063 0.559 RESID 438 (S): CA 58.337 58.337 57.860 0.477 RESID 438 (S): CB 63.257 63.257 64.945 -1.688 RESID 438 (S): H 8.014 8.014 8.392 -0.378 RESID 439 (V): N 119.164 119.164 120.990 -1.826 RESID 439 (V): C 175.866 175.866 176.142 -0.276 RESID 439 (V): CA 62.223 62.223 64.566 -2.342 RESID 439 (V): CB 31.602 31.602 31.690 -0.088 RESID 439 (V): H 7.867 7.867 8.555 -0.688 RESID 440 (L): N 122.292 122.292 121.152 1.140 RESID 440 (L): CA 54.619 54.619 52.394 2.225 RESID 440 (L): CB 31.602 31.602 42.554 -10.952 RESID 440 (L): H 7.951 7.951 7.639 0.312 RESID 442 (M): C 178.354 178.354 178.335 0.019 RESID 443 (W): N 117.586 117.586 118.220 -0.634 RESID 443 (W): CA 59.593 59.593 59.808 -0.215 RESID 443 (W): CB 28.461 28.461 27.799 0.662 RESID 443 (W): H 8.163 8.163 8.011 0.152 RESID 444 (V): C 177.425 177.425 177.673 -0.248 RESID 444 (V): CA 65.850 65.850 65.174 0.675 RESID 445 (L): N 119.396 119.396 120.263 -0.867 RESID 445 (L): C 178.275 178.275 178.227 0.048 RESID 445 (L): CA 57.792 57.792 57.665 0.127 RESID 445 (L): CB 40.192 40.192 41.354 -1.162 RESID 445 (L): H 7.598 7.598 7.305 0.293 RESID 446 (A): N 119.287 119.287 121.709 -2.422 RESID 446 (A): C 178.827 178.827 179.800 -0.973 RESID 446 (A): CA 55.134 55.134 55.087 0.047 RESID 446 (A): CB 17.032 17.032 18.204 -1.172 RESID 446 (A): H 8.360 8.360 7.940 0.420 RESID 447 (L): N 117.101 117.101 119.226 -2.125 RESID 447 (L): C 178.564 178.564 179.127 -0.563 RESID 447 (L): CA 57.818 57.818 57.853 -0.035 RESID 447 (L): CB 40.615 40.615 41.955 -1.340 RESID 447 (L): H 7.906 7.906 7.910 -0.004 RESID 448 (I): N 118.874 118.874 119.477 -0.603 RESID 448 (I): C 177.504 177.504 178.137 -0.633 RESID 448 (I): CA 65.667 65.667 65.601 0.066 RESID 448 (I): CB 36.492 36.492 37.718 -1.226 RESID 448 (I): H 8.206 8.206 7.531 0.675 RESID 449 (V): N 118.932 118.932 119.815 -0.883 RESID 449 (V): C 179.107 179.107 178.262 0.845 RESID 449 (V): CA 66.917 66.917 67.015 -0.098 RESID 449 (V): CB 30.226 30.226 31.244 -1.018 RESID 449 (V): H 8.271 8.271 7.541 0.730 RESID 450 (I): N 123.013 123.013 120.479 2.534 RESID 450 (I): C 177.092 177.092 177.888 -0.796 RESID 450 (I): CA 65.594 65.594 65.374 0.220 RESID 450 (I): CB 36.594 36.594 37.580 -0.986 RESID 450 (I): H 8.603 8.603 7.501 1.102 RESID 451 (F): N 119.352 119.352 118.715 0.637 RESID 451 (F): C 177.408 177.408 178.014 -0.606 RESID 451 (F): CA 61.389 61.389 62.508 -1.119 RESID 451 (F): CB 37.970 37.970 38.305 -0.335 RESID 451 (F): H 8.630 8.630 7.650 0.980 RESID 452 (L): N 118.462 118.462 119.043 -0.581 RESID 452 (L): C 177.959 177.959 179.018 -1.059 RESID 452 (L): CA 57.606 57.606 57.977 -0.371 RESID 452 (L): CB 40.924 40.924 41.496 -0.572 RESID 452 (L): H 8.732 8.732 7.960 0.772 RESID 453 (T): N 116.076 116.076 116.571 -0.495 RESID 453 (T): C 176.199 176.199 176.611 -0.412 RESID 453 (T): CA 67.919 67.919 67.242 0.677 RESID 453 (T): CB 67.006 67.006 68.535 -1.530 RESID 453 (T): H 8.107 8.107 8.162 -0.055 RESID 454 (I): N 120.174 120.174 118.379 1.795 RESID 454 (I): C 176.934 176.934 177.308 -0.374 RESID 454 (I): CA 65.145 65.145 64.824 0.321 RESID 454 (I): CB 36.595 36.595 37.224 -0.629 RESID 454 (I): H 8.050 8.050 8.011 0.039 RESID 455 (A): N 121.197 121.197 123.475 -2.278 RESID 455 (A): C 178.897 178.897 179.733 -0.836 RESID 455 (A): CA 55.346 55.346 55.369 -0.023 RESID 455 (A): CB 17.074 17.074 18.263 -1.189 RESID 455 (A): H 8.255 8.255 7.902 0.353 RESID 456 (V): N 116.760 116.760 118.852 -2.092 RESID 456 (V): C 177.513 177.513 178.072 -0.559 RESID 456 (V): CA 66.494 66.494 67.067 -0.573 RESID 456 (V): CB 30.226 30.226 31.405 -1.179 RESID 456 (V): H 8.215 8.215 7.869 0.346 RESID 457 (L): N 119.491 119.491 119.811 -0.320 RESID 457 (L): C 179.589 179.589 179.347 0.242 RESID 457 (L): CA 58.056 58.056 58.019 0.037 RESID 457 (L): CB 40.414 40.414 41.632 -1.218 RESID 457 (L): H 8.157 8.157 7.499 0.658 RESID 458 (L): N 118.534 118.534 119.018 -0.484 RESID 458 (L): C 178.949 178.949 178.936 0.013 RESID 458 (L): CA 57.395 57.395 57.833 -0.438 RESID 458 (L): CB 40.615 40.615 41.376 -0.761 RESID 458 (L): H 8.562 8.562 8.092 0.470 RESID 459 (A): N 122.364 122.364 122.688 -0.324 RESID 459 (A): C 179.842 179.842 179.689 0.153 RESID 459 (A): CA 55.173 55.173 55.176 -0.003 RESID 459 (A): CB 17.083 17.083 18.387 -1.304 RESID 459 (A): H 8.403 8.403 8.279 0.124 RESID 460 (L): N 118.056 118.056 119.787 -1.731 RESID 460 (L): C 179.308 179.308 179.292 0.016 RESID 460 (L): CA 57.673 57.673 58.321 -0.648 RESID 460 (L): CB 40.414 40.414 41.338 -0.924 RESID 460 (L): H 8.530 8.530 7.774 0.756 RESID 461 (R): N 119.570 119.570 119.776 -0.206 RESID 461 (R): C 178.608 178.608 178.701 -0.093 RESID 461 (R): CA 57.818 57.818 59.248 -1.430 RESID 461 (R): CB 28.607 28.607 29.952 -1.345 RESID 461 (R): H 8.051 8.051 7.631 0.420 RESID 462 (F): N 118.758 118.758 120.970 -2.212 RESID 462 (F): C 177.180 177.180 177.639 -0.459 RESID 462 (F): CA 60.701 60.701 61.580 -0.879 RESID 462 (F): CB 38.530 38.530 39.106 -0.576 RESID 462 (F): H 8.463 8.463 8.353 0.110 RESID 463 (C): N 116.550 116.550 117.374 -0.824 RESID 463 (C): C 176.092 176.092 177.369 -1.277 RESID 463 (C): CA 62.129 62.129 62.309 -0.180 RESID 463 (C): CB 26.966 26.966 27.152 -0.186 RESID 463 (C): H 8.317 8.317 9.027 -0.710 RESID 464 (G): N 107.731 107.731 109.940 -2.209 RESID 464 (G): C 174.972 174.972 175.886 -0.914 RESID 464 (G): CA 46.074 46.074 47.041 -0.966 RESID 464 (G): H 8.079 8.079 8.453 -0.374 RESID 465 (I): N 120.035 120.035 121.099 -1.064 RESID 465 (I): C 176.563 176.563 177.775 -1.212 RESID 465 (I): CA 62.500 62.500 64.070 -1.570 RESID 465 (I): CB 37.409 37.409 38.011 -0.602 RESID 465 (I): H 7.771 7.771 7.387 0.384 RESID 466 (Y): N 118.754 118.754 117.117 1.637 RESID 466 (Y): C 176.313 176.313 176.721 -0.408 RESID 466 (Y): CA 58.506 58.506 59.241 -0.735 RESID 466 (Y): CB 37.917 37.917 38.871 -0.954 RESID 466 (Y): H 7.830 7.830 7.499 0.331 RESID 467 (G): N 108.001 108.001 107.144 0.857 RESID 467 (G): C 174.271 174.271 174.417 -0.146 RESID 467 (G): CA 45.624 45.624 45.317 0.307 RESID 467 (G): H 7.912 7.912 7.835 0.077 RESID 468 (Y): N 119.906 119.906 121.418 -1.512 RESID 468 (Y): C 175.743 175.743 175.226 0.517 RESID 468 (Y): CA 58.268 58.268 61.233 -2.966 RESID 468 (Y): CB 37.613 37.613 39.133 -1.520 RESID 468 (Y): H 7.891 7.891 7.969 -0.078 RESID 469 (R): N 120.994 120.994 117.067 3.927 RESID 469 (R): C 175.945 175.945 176.191 -0.246 RESID 469 (R): CA 55.536 55.536 54.810 0.726 RESID 469 (R): CB 30.035 30.035 32.447 -2.412 RESID 469 (R): H 7.868 7.868 8.039 -0.171 RESID 470 (L): N 121.404 121.404 125.035 -3.631 RESID 470 (L): C 176.689 176.689 178.517 -1.828 RESID 470 (L): CA 54.908 54.908 57.366 -2.458 RESID 470 (L): CB 41.077 41.077 41.994 -0.917 RESID 470 (L): H 7.906 7.906 8.842 -0.936 RESID 471 (R): N 120.513 120.513 119.691 0.822 RESID 471 (R): C 175.778 175.778 178.461 -2.683 RESID 471 (R): CA 55.358 55.358 58.610 -3.252 RESID 471 (R): CB 29.982 29.982 30.244 -0.262 RESID 471 (R): H 7.902 7.902 8.041 -0.139 RESID 472 (R): N 122.770 122.770 117.620 5.150 RESID 472 (R): C 175.428 175.428 177.537 -2.109 RESID 472 (R): CA 55.596 55.596 58.096 -2.500 RESID 472 (R): CB 29.982 29.982 30.709 -0.727 RESID 472 (R): H 8.220 8.220 8.192 0.028 N HA C CA CB H RESID 432 (R): 2.981 ----- -0.292 -2.274 -0.829 -0.149 RESID 433 (S): 6.752 ----- 0.730 0.631 -2.140 0.487 RESID 434 (W): -1.776 ----- -0.010 -2.615 -0.835 -0.547 RESID 435 (D): -0.274 ----- -0.272 0.071 -2.722 0.031 RESID 436 (T): -3.468 ----- 0.380 0.909 -1.394 -0.283 RESID 437 (E): -1.571 ----- 0.572 0.159 -3.183 -0.446 RESID 438 (S): -3.842 ----- 0.559 0.477 -1.688 -0.378 RESID 439 (V): -1.826 ----- -0.276 -2.342 -0.088 -0.688 RESID 440 (L): 1.140 ----- ----- 2.225 -10.952 0.312 RESID 442 (M): ----- ----- 0.019 ----- ----- ----- RESID 443 (W): -0.634 ----- ----- -0.215 0.662 0.152 RESID 444 (V): ----- ----- -0.248 0.675 ----- ----- RESID 445 (L): -0.867 ----- 0.048 0.127 -1.162 0.293 RESID 446 (A): -2.422 ----- -0.973 0.047 -1.172 0.420 RESID 447 (L): -2.125 ----- -0.563 -0.035 -1.340 -0.004 RESID 448 (I): -0.603 ----- -0.633 0.066 -1.226 0.675 RESID 449 (V): -0.883 ----- 0.845 -0.098 -1.018 0.730 RESID 450 (I): 2.534 ----- -0.796 0.220 -0.986 1.102 RESID 451 (F): 0.637 ----- -0.606 -1.119 -0.335 0.980 RESID 452 (L): -0.581 ----- -1.059 -0.371 -0.572 0.772 RESID 453 (T): -0.495 ----- -0.412 0.677 -1.530 -0.055 RESID 454 (I): 1.795 ----- -0.374 0.321 -0.629 0.039 RESID 455 (A): -2.278 ----- -0.836 -0.023 -1.189 0.353 RESID 456 (V): -2.092 ----- -0.559 -0.573 -1.179 0.346 RESID 457 (L): -0.320 ----- 0.242 0.037 -1.218 0.658 RESID 458 (L): -0.484 ----- 0.013 -0.438 -0.761 0.470 RESID 459 (A): -0.324 ----- 0.153 -0.003 -1.304 0.124 RESID 460 (L): -1.731 ----- 0.016 -0.648 -0.924 0.756 RESID 461 (R): -0.206 ----- -0.093 -1.430 -1.345 0.420 RESID 462 (F): -2.212 ----- -0.459 -0.879 -0.576 0.110 RESID 463 (C): -0.824 ----- -1.277 -0.180 -0.186 -0.710 RESID 464 (G): -2.209 ----- -0.914 -0.966 ----- -0.374 RESID 465 (I): -1.064 ----- -1.212 -1.570 -0.602 0.384 RESID 466 (Y): 1.637 ----- -0.408 -0.735 -0.954 0.331 RESID 467 (G): 0.857 ----- -0.146 0.307 ----- 0.077 RESID 468 (Y): -1.512 ----- 0.517 -2.966 -1.520 -0.078 RESID 469 (R): 3.927 ----- -0.246 0.726 -2.412 -0.171 RESID 470 (L): -3.631 ----- -1.828 -2.458 -0.917 -0.936 RESID 471 (R): 0.822 ----- -2.683 -3.252 -0.262 -0.139 RESID 472 (R): 5.150 ----- -2.109 -2.500 -0.727 0.028 DATA CS_STAT_INFO N RMS: 2.290 ppm Count: 39 Average Difference: 0.260 +/- 2.305 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 39 Average Difference: 0.447 +/- 0.801 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 40 Average Difference: 0.548 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 2.209 ppm Count: 37 Average Difference: 1.343 +/- 1.778 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 39 Average Difference: -0.132 +/- 0.471 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 122.307 -0.835 RESID 431 (K): C 176.470 176.470 176.822 -0.352 RESID 431 (K): CA 56.046 56.046 55.739 0.307 RESID 431 (K): CB 32.213 32.213 33.801 -1.588 RESID 431 (K): H 8.503 8.503 8.197 0.306 RESID 432 (R): N 122.845 122.845 120.756 2.089 RESID 432 (R): C 176.155 176.155 176.071 0.084 RESID 432 (R): CA 55.385 55.385 57.478 -2.093 RESID 432 (R): CB 29.615 29.615 30.550 -0.935 RESID 432 (R): H 8.403 8.403 8.588 -0.185 RESID 433 (S): N 117.709 117.709 111.750 5.959 RESID 433 (S): C 174.350 174.350 172.723 1.627 RESID 433 (S): CA 57.970 57.970 57.329 0.641 RESID 433 (S): CB 63.389 63.389 64.666 -1.277 RESID 433 (S): H 8.219 8.219 7.466 0.753 RESID 434 (W): N 122.436 122.436 122.263 0.173 RESID 434 (W): C 175.682 175.682 176.633 -0.951 RESID 434 (W): CA 56.945 56.945 56.458 0.487 RESID 434 (W): CB 28.749 28.749 30.224 -1.475 RESID 434 (W): H 8.143 8.143 8.364 -0.221 RESID 435 (D): N 119.681 119.681 121.188 -1.507 RESID 435 (D): C 175.734 175.734 176.562 -0.828 RESID 435 (D): CA 53.097 53.097 55.912 -2.815 RESID 435 (D): CB 38.446 38.446 41.116 -2.670 RESID 435 (D): H 8.107 8.107 8.636 -0.529 RESID 436 (T): N 113.878 113.878 112.041 1.837 RESID 436 (T): C 174.841 174.841 173.561 1.280 RESID 436 (T): CA 62.342 62.342 61.265 1.077 RESID 436 (T): CB 68.789 68.789 70.119 -1.330 RESID 436 (T): H 7.890 7.890 7.714 0.176 RESID 437 (E): N 121.040 121.040 121.521 -0.481 RESID 437 (E): C 176.085 176.085 176.210 -0.125 RESID 437 (E): CA 56.271 56.271 55.648 0.623 RESID 437 (E): CB 27.760 27.760 31.440 -3.680 RESID 437 (E): H 8.178 8.178 8.514 -0.336 RESID 438 (S): N 115.041 115.041 120.705 -5.664 RESID 438 (S): C 174.622 174.622 175.649 -1.027 RESID 438 (S): CA 58.337 58.337 57.659 0.678 RESID 438 (S): CB 63.257 63.257 64.188 -0.931 RESID 438 (S): H 8.014 8.014 8.719 -0.705 RESID 439 (V): N 119.164 119.164 120.127 -0.963 RESID 439 (V): C 175.866 175.866 176.262 -0.396 RESID 439 (V): CA 62.223 62.223 64.283 -2.060 RESID 439 (V): CB 31.602 31.602 32.004 -0.402 RESID 439 (V): H 7.867 7.867 8.313 -0.446 RESID 440 (L): N 122.292 122.292 121.883 0.409 RESID 440 (L): CA 54.619 54.619 52.518 2.101 RESID 440 (L): CB 31.602 31.602 42.739 -11.137 RESID 440 (L): H 7.951 7.951 7.654 0.297 RESID 442 (M): C 178.354 178.354 177.844 0.510 RESID 443 (W): N 117.586 117.586 118.552 -0.966 RESID 443 (W): CA 59.593 59.593 59.717 -0.124 RESID 443 (W): CB 28.461 28.461 27.658 0.803 RESID 443 (W): H 8.163 8.163 8.472 -0.309 RESID 444 (V): C 177.425 177.425 177.874 -0.449 RESID 444 (V): CA 65.850 65.850 65.519 0.331 RESID 445 (L): N 119.396 119.396 119.265 0.131 RESID 445 (L): C 178.275 178.275 178.770 -0.495 RESID 445 (L): CA 57.792 57.792 57.800 -0.008 RESID 445 (L): CB 40.192 40.192 41.348 -1.156 RESID 445 (L): H 7.598 7.598 7.254 0.344 RESID 446 (A): N 119.287 119.287 121.994 -2.707 RESID 446 (A): C 178.827 178.827 179.728 -0.901 RESID 446 (A): CA 55.134 55.134 55.101 0.033 RESID 446 (A): CB 17.032 17.032 18.221 -1.189 RESID 446 (A): H 8.360 8.360 7.833 0.527 RESID 447 (L): N 117.101 117.101 119.420 -2.319 RESID 447 (L): C 178.564 178.564 179.109 -0.545 RESID 447 (L): CA 57.818 57.818 57.954 -0.136 RESID 447 (L): CB 40.615 40.615 41.828 -1.213 RESID 447 (L): H 7.906 7.906 7.892 0.014 RESID 448 (I): N 118.874 118.874 119.295 -0.421 RESID 448 (I): C 177.504 177.504 178.040 -0.536 RESID 448 (I): CA 65.667 65.667 65.686 -0.019 RESID 448 (I): CB 36.492 36.492 37.738 -1.246 RESID 448 (I): H 8.206 8.206 7.458 0.748 RESID 449 (V): N 118.932 118.932 120.177 -1.245 RESID 449 (V): C 179.107 179.107 178.059 1.048 RESID 449 (V): CA 66.917 66.917 67.230 -0.313 RESID 449 (V): CB 30.226 30.226 31.732 -1.506 RESID 449 (V): H 8.271 8.271 7.536 0.735 RESID 450 (I): N 123.013 123.013 120.611 2.402 RESID 450 (I): C 177.092 177.092 178.026 -0.934 RESID 450 (I): CA 65.594 65.594 65.516 0.078 RESID 450 (I): CB 36.594 36.594 37.943 -1.349 RESID 450 (I): H 8.603 8.603 7.756 0.847 RESID 451 (F): N 119.352 119.352 119.321 0.031 RESID 451 (F): C 177.408 177.408 177.955 -0.547 RESID 451 (F): CA 61.389 61.389 62.607 -1.218 RESID 451 (F): CB 37.970 37.970 38.487 -0.517 RESID 451 (F): H 8.630 8.630 8.300 0.330 RESID 452 (L): N 118.462 118.462 119.142 -0.680 RESID 452 (L): C 177.959 177.959 179.159 -1.200 RESID 452 (L): CA 57.606 57.606 58.292 -0.686 RESID 452 (L): CB 40.924 40.924 41.571 -0.647 RESID 452 (L): H 8.732 8.732 8.497 0.235 RESID 453 (T): N 116.076 116.076 116.999 -0.923 RESID 453 (T): C 176.199 176.199 176.934 -0.735 RESID 453 (T): CA 67.919 67.919 67.527 0.392 RESID 453 (T): CB 67.006 67.006 68.753 -1.747 RESID 453 (T): H 8.107 8.107 8.294 -0.187 RESID 454 (I): N 120.174 120.174 121.363 -1.189 RESID 454 (I): C 176.934 176.934 177.501 -0.567 RESID 454 (I): CA 65.145 65.145 65.177 -0.032 RESID 454 (I): CB 36.595 36.595 37.495 -0.900 RESID 454 (I): H 8.050 8.050 8.433 -0.383 RESID 455 (A): N 121.197 121.197 122.952 -1.755 RESID 455 (A): C 178.897 178.897 179.643 -0.746 RESID 455 (A): CA 55.346 55.346 55.506 -0.160 RESID 455 (A): CB 17.074 17.074 18.146 -1.072 RESID 455 (A): H 8.255 8.255 8.051 0.204 RESID 456 (V): N 116.760 116.760 119.255 -2.495 RESID 456 (V): C 177.513 177.513 178.029 -0.516 RESID 456 (V): CA 66.494 66.494 66.295 0.199 RESID 456 (V): CB 30.226 30.226 31.401 -1.175 RESID 456 (V): H 8.215 8.215 8.006 0.209 RESID 457 (L): N 119.491 119.491 119.714 -0.223 RESID 457 (L): C 179.589 179.589 179.166 0.423 RESID 457 (L): CA 58.056 58.056 58.094 -0.038 RESID 457 (L): CB 40.414 40.414 41.558 -1.144 RESID 457 (L): H 8.157 8.157 7.629 0.528 RESID 458 (L): N 118.534 118.534 119.042 -0.508 RESID 458 (L): C 178.949 178.949 178.913 0.036 RESID 458 (L): CA 57.395 57.395 57.841 -0.446 RESID 458 (L): CB 40.615 40.615 41.377 -0.762 RESID 458 (L): H 8.562 8.562 8.178 0.384 RESID 459 (A): N 122.364 122.364 122.449 -0.085 RESID 459 (A): C 179.842 179.842 179.694 0.148 RESID 459 (A): CA 55.173 55.173 55.181 -0.008 RESID 459 (A): CB 17.083 17.083 18.279 -1.196 RESID 459 (A): H 8.403 8.403 8.293 0.110 RESID 460 (L): N 118.056 118.056 119.380 -1.324 RESID 460 (L): C 179.308 179.308 179.380 -0.072 RESID 460 (L): CA 57.673 57.673 57.839 -0.166 RESID 460 (L): CB 40.414 40.414 41.533 -1.119 RESID 460 (L): H 8.530 8.530 7.941 0.589 RESID 461 (R): N 119.570 119.570 119.532 0.038 RESID 461 (R): C 178.608 178.608 178.670 -0.062 RESID 461 (R): CA 57.818 57.818 58.914 -1.096 RESID 461 (R): CB 28.607 28.607 29.723 -1.116 RESID 461 (R): H 8.051 8.051 7.648 0.403 RESID 462 (F): N 118.758 118.758 121.166 -2.408 RESID 462 (F): C 177.180 177.180 177.602 -0.422 RESID 462 (F): CA 60.701 60.701 61.679 -0.978 RESID 462 (F): CB 38.530 38.530 39.008 -0.478 RESID 462 (F): H 8.463 8.463 8.234 0.229 RESID 463 (C): N 116.550 116.550 117.613 -1.063 RESID 463 (C): C 176.092 176.092 177.538 -1.446 RESID 463 (C): CA 62.129 62.129 61.710 0.419 RESID 463 (C): CB 26.966 26.966 26.593 0.373 RESID 463 (C): H 8.317 8.317 8.938 -0.621 RESID 464 (G): N 107.731 107.731 109.919 -2.188 RESID 464 (G): C 174.972 174.972 176.100 -1.128 RESID 464 (G): CA 46.074 46.074 46.971 -0.897 RESID 464 (G): H 8.079 8.079 8.400 -0.321 RESID 465 (I): N 120.035 120.035 121.568 -1.533 RESID 465 (I): C 176.563 176.563 177.802 -1.239 RESID 465 (I): CA 62.500 62.500 64.195 -1.695 RESID 465 (I): CB 37.409 37.409 38.077 -0.668 RESID 465 (I): H 7.771 7.771 7.578 0.193 RESID 466 (Y): N 118.754 118.754 116.738 2.016 RESID 466 (Y): C 176.313 176.313 176.494 -0.181 RESID 466 (Y): CA 58.506 58.506 59.185 -0.679 RESID 466 (Y): CB 37.917 37.917 38.608 -0.691 RESID 466 (Y): H 7.830 7.830 7.516 0.314 RESID 467 (G): N 108.001 108.001 105.572 2.429 RESID 467 (G): C 174.271 174.271 173.656 0.615 RESID 467 (G): CA 45.624 45.624 45.239 0.385 RESID 467 (G): H 7.912 7.912 8.037 -0.125 RESID 468 (Y): N 119.906 119.906 119.113 0.793 RESID 468 (Y): C 175.743 175.743 175.848 -0.105 RESID 468 (Y): CA 58.268 58.268 58.724 -0.455 RESID 468 (Y): CB 37.613 37.613 38.707 -1.094 RESID 468 (Y): H 7.891 7.891 8.218 -0.327 RESID 469 (R): N 120.994 120.994 124.676 -3.682 RESID 469 (R): C 175.945 175.945 176.173 -0.228 RESID 469 (R): CA 55.536 55.536 58.276 -2.740 RESID 469 (R): CB 30.035 30.035 30.704 -0.669 RESID 469 (R): H 7.868 7.868 8.639 -0.771 RESID 470 (L): N 121.404 121.404 120.540 0.864 RESID 470 (L): C 176.689 176.689 175.902 0.787 RESID 470 (L): CA 54.908 54.908 53.904 1.004 RESID 470 (L): CB 41.077 41.077 42.861 -1.784 RESID 470 (L): H 7.906 7.906 8.043 -0.137 RESID 471 (R): N 120.513 120.513 121.356 -0.843 RESID 471 (R): C 175.778 175.778 176.182 -0.404 RESID 471 (R): CA 55.358 55.358 55.302 0.056 RESID 471 (R): CB 29.982 29.982 32.254 -2.272 RESID 471 (R): H 7.902 7.902 8.541 -0.639 RESID 472 (R): N 122.770 122.770 121.778 0.992 RESID 472 (R): C 175.428 175.428 176.810 -1.382 RESID 472 (R): CA 55.596 55.596 57.665 -2.069 RESID 472 (R): CB 29.982 29.982 30.326 -0.344 RESID 472 (R): H 8.220 8.220 8.584 -0.364 N HA C CA CB H RESID 432 (R): 2.089 ----- 0.084 -2.093 -0.935 -0.185 RESID 433 (S): 5.959 ----- 1.627 0.641 -1.277 0.753 RESID 434 (W): 0.173 ----- -0.951 0.487 -1.475 -0.221 RESID 435 (D): -1.507 ----- -0.828 -2.815 -2.670 -0.529 RESID 436 (T): 1.837 ----- 1.280 1.077 -1.330 0.176 RESID 437 (E): -0.481 ----- -0.125 0.623 -3.680 -0.336 RESID 438 (S): -5.664 ----- -1.027 0.678 -0.931 -0.705 RESID 439 (V): -0.963 ----- -0.396 -2.060 -0.402 -0.446 RESID 440 (L): 0.409 ----- ----- 2.101 -11.137 0.297 RESID 442 (M): ----- ----- 0.510 ----- ----- ----- RESID 443 (W): -0.966 ----- ----- -0.124 0.803 -0.309 RESID 444 (V): ----- ----- -0.449 0.331 ----- ----- RESID 445 (L): 0.131 ----- -0.495 -0.008 -1.156 0.344 RESID 446 (A): -2.707 ----- -0.901 0.033 -1.189 0.527 RESID 447 (L): -2.319 ----- -0.545 -0.136 -1.213 0.014 RESID 448 (I): -0.421 ----- -0.536 -0.019 -1.246 0.748 RESID 449 (V): -1.245 ----- 1.048 -0.313 -1.506 0.735 RESID 450 (I): 2.402 ----- -0.934 0.078 -1.349 0.847 RESID 451 (F): 0.031 ----- -0.547 -1.218 -0.517 0.330 RESID 452 (L): -0.680 ----- -1.200 -0.686 -0.647 0.235 RESID 453 (T): -0.923 ----- -0.735 0.392 -1.747 -0.187 RESID 454 (I): -1.189 ----- -0.567 -0.032 -0.900 -0.383 RESID 455 (A): -1.755 ----- -0.746 -0.160 -1.072 0.204 RESID 456 (V): -2.495 ----- -0.516 0.199 -1.175 0.209 RESID 457 (L): -0.223 ----- 0.423 -0.038 -1.144 0.528 RESID 458 (L): -0.508 ----- 0.036 -0.446 -0.762 0.384 RESID 459 (A): -0.085 ----- 0.148 -0.008 -1.196 0.110 RESID 460 (L): -1.324 ----- -0.072 -0.166 -1.119 0.589 RESID 461 (R): 0.038 ----- -0.062 -1.096 -1.116 0.403 RESID 462 (F): -2.408 ----- -0.422 -0.978 -0.478 0.229 RESID 463 (C): -1.063 ----- -1.446 0.419 0.373 -0.621 RESID 464 (G): -2.188 ----- -1.128 -0.897 ----- -0.321 RESID 465 (I): -1.533 ----- -1.239 -1.695 -0.668 0.193 RESID 466 (Y): 2.016 ----- -0.181 -0.679 -0.691 0.314 RESID 467 (G): 2.429 ----- 0.615 0.385 ----- -0.125 RESID 468 (Y): 0.793 ----- -0.105 -0.455 -1.094 -0.327 RESID 469 (R): -3.682 ----- -0.228 -2.740 -0.669 -0.771 RESID 470 (L): 0.864 ----- 0.787 1.004 -1.784 -0.137 RESID 471 (R): -0.843 ----- -0.404 0.056 -2.272 -0.639 RESID 472 (R): 0.992 ----- -1.382 -2.069 -0.344 -0.364 DATA CS_STAT_INFO N RMS: 1.997 ppm Count: 39 Average Difference: 0.458 +/- 1.970 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.771 ppm Count: 39 Average Difference: 0.307 +/- 0.717 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 40 Average Difference: 0.303 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 2.263 ppm Count: 37 Average Difference: 1.387 +/- 1.813 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 39 Average Difference: -0.048 +/- 0.444 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 124.501 -3.029 RESID 431 (K): C 176.470 176.470 177.549 -1.079 RESID 431 (K): CA 56.046 56.046 58.090 -2.044 RESID 431 (K): CB 32.213 32.213 32.580 -0.367 RESID 431 (K): H 8.503 8.503 8.568 -0.065 RESID 432 (R): N 122.845 122.845 119.197 3.648 RESID 432 (R): C 176.155 176.155 176.287 -0.132 RESID 432 (R): CA 55.385 55.385 57.028 -1.643 RESID 432 (R): CB 29.615 29.615 30.060 -0.445 RESID 432 (R): H 8.403 8.403 8.094 0.309 RESID 433 (S): N 117.709 117.709 114.580 3.129 RESID 433 (S): C 174.350 174.350 173.101 1.249 RESID 433 (S): CA 57.970 57.970 58.528 -0.557 RESID 433 (S): CB 63.389 63.389 64.180 -0.791 RESID 433 (S): H 8.219 8.219 7.585 0.634 RESID 434 (W): N 122.436 122.436 121.481 0.955 RESID 434 (W): C 175.682 175.682 176.838 -1.156 RESID 434 (W): CA 56.945 56.945 56.760 0.185 RESID 434 (W): CB 28.749 28.749 31.386 -2.637 RESID 434 (W): H 8.143 8.143 8.322 -0.179 RESID 435 (D): N 119.681 119.681 121.631 -1.950 RESID 435 (D): C 175.734 175.734 176.314 -0.580 RESID 435 (D): CA 53.097 53.097 55.289 -2.192 RESID 435 (D): CB 38.446 38.446 40.235 -1.789 RESID 435 (D): H 8.107 8.107 8.661 -0.554 RESID 436 (T): N 113.878 113.878 115.773 -1.895 RESID 436 (T): C 174.841 174.841 174.110 0.731 RESID 436 (T): CA 62.342 62.342 61.558 0.784 RESID 436 (T): CB 68.789 68.789 71.198 -2.409 RESID 436 (T): H 7.890 7.890 7.777 0.113 RESID 437 (E): N 121.040 121.040 125.025 -3.985 RESID 437 (E): C 176.085 176.085 176.370 -0.285 RESID 437 (E): CA 56.271 56.271 57.871 -1.600 RESID 437 (E): CB 27.760 27.760 30.233 -2.474 RESID 437 (E): H 8.178 8.178 8.764 -0.586 RESID 438 (S): N 115.041 115.041 115.020 0.021 RESID 438 (S): C 174.622 174.622 175.301 -0.679 RESID 438 (S): CA 58.337 58.337 58.654 -0.317 RESID 438 (S): CB 63.257 63.257 64.091 -0.834 RESID 438 (S): H 8.014 8.014 8.021 -0.007 RESID 439 (V): N 119.164 119.164 123.195 -4.031 RESID 439 (V): C 175.866 175.866 175.575 0.291 RESID 439 (V): CA 62.223 62.223 64.481 -2.258 RESID 439 (V): CB 31.602 31.602 31.765 -0.163 RESID 439 (V): H 7.867 7.867 8.211 -0.344 RESID 440 (L): N 122.292 122.292 119.309 2.983 RESID 440 (L): CA 54.619 54.619 52.188 2.431 RESID 440 (L): CB 31.602 31.602 43.143 -11.541 RESID 440 (L): H 7.951 7.951 7.396 0.555 RESID 442 (M): C 178.354 178.354 177.850 0.504 RESID 443 (W): N 117.586 117.586 118.548 -0.962 RESID 443 (W): CA 59.593 59.593 59.730 -0.137 RESID 443 (W): CB 28.461 28.461 27.615 0.846 RESID 443 (W): H 8.163 8.163 8.439 -0.276 RESID 444 (V): C 177.425 177.425 177.933 -0.508 RESID 444 (V): CA 65.850 65.850 65.340 0.510 RESID 445 (L): N 119.396 119.396 120.307 -0.911 RESID 445 (L): C 178.275 178.275 178.224 0.051 RESID 445 (L): CA 57.792 57.792 57.647 0.145 RESID 445 (L): CB 40.192 40.192 41.334 -1.142 RESID 445 (L): H 7.598 7.598 7.501 0.097 RESID 446 (A): N 119.287 119.287 121.759 -2.472 RESID 446 (A): C 178.827 178.827 179.784 -0.957 RESID 446 (A): CA 55.134 55.134 55.111 0.023 RESID 446 (A): CB 17.032 17.032 18.161 -1.129 RESID 446 (A): H 8.360 8.360 8.109 0.251 RESID 447 (L): N 117.101 117.101 119.488 -2.387 RESID 447 (L): C 178.564 178.564 179.224 -0.660 RESID 447 (L): CA 57.818 57.818 57.770 0.048 RESID 447 (L): CB 40.615 40.615 41.869 -1.254 RESID 447 (L): H 7.906 7.906 7.819 0.087 RESID 448 (I): N 118.874 118.874 119.283 -0.409 RESID 448 (I): C 177.504 177.504 178.381 -0.877 RESID 448 (I): CA 65.667 65.667 64.160 1.507 RESID 448 (I): CB 36.492 36.492 36.663 -0.171 RESID 448 (I): H 8.206 8.206 7.570 0.636 RESID 449 (V): N 118.932 118.932 120.170 -1.238 RESID 449 (V): C 179.107 179.107 178.123 0.984 RESID 449 (V): CA 66.917 66.917 67.276 -0.359 RESID 449 (V): CB 30.226 30.226 31.688 -1.462 RESID 449 (V): H 8.271 8.271 7.636 0.635 RESID 450 (I): N 123.013 123.013 120.453 2.560 RESID 450 (I): C 177.092 177.092 177.797 -0.705 RESID 450 (I): CA 65.594 65.594 65.259 0.335 RESID 450 (I): CB 36.594 36.594 37.587 -0.993 RESID 450 (I): H 8.603 8.603 7.565 1.038 RESID 451 (F): N 119.352 119.352 118.722 0.630 RESID 451 (F): C 177.408 177.408 178.080 -0.672 RESID 451 (F): CA 61.389 61.389 62.312 -0.923 RESID 451 (F): CB 37.970 37.970 38.273 -0.303 RESID 451 (F): H 8.630 8.630 7.817 0.813 RESID 452 (L): N 118.462 118.462 119.917 -1.455 RESID 452 (L): C 177.959 177.959 178.789 -0.830 RESID 452 (L): CA 57.606 57.606 58.298 -0.692 RESID 452 (L): CB 40.924 40.924 41.715 -0.791 RESID 452 (L): H 8.732 8.732 8.231 0.501 RESID 453 (T): N 116.076 116.076 116.551 -0.475 RESID 453 (T): C 176.199 176.199 176.971 -0.772 RESID 453 (T): CA 67.919 67.919 67.592 0.327 RESID 453 (T): CB 67.006 67.006 68.670 -1.664 RESID 453 (T): H 8.107 8.107 8.325 -0.218 RESID 454 (I): N 120.174 120.174 121.407 -1.233 RESID 454 (I): C 176.934 176.934 176.800 0.134 RESID 454 (I): CA 65.145 65.145 64.331 0.814 RESID 454 (I): CB 36.595 36.595 37.754 -1.159 RESID 454 (I): H 8.050 8.050 8.282 -0.232 RESID 455 (A): N 121.197 121.197 122.979 -1.782 RESID 455 (A): C 178.897 178.897 179.567 -0.670 RESID 455 (A): CA 55.346 55.346 55.521 -0.175 RESID 455 (A): CB 17.074 17.074 18.109 -1.035 RESID 455 (A): H 8.255 8.255 7.932 0.323 RESID 456 (V): N 116.760 116.760 119.197 -2.437 RESID 456 (V): C 177.513 177.513 177.961 -0.448 RESID 456 (V): CA 66.494 66.494 66.082 0.412 RESID 456 (V): CB 30.226 30.226 31.379 -1.153 RESID 456 (V): H 8.215 8.215 7.816 0.399 RESID 457 (L): N 119.491 119.491 119.696 -0.205 RESID 457 (L): C 179.589 179.589 179.168 0.421 RESID 457 (L): CA 58.056 58.056 58.071 -0.015 RESID 457 (L): CB 40.414 40.414 41.574 -1.160 RESID 457 (L): H 8.157 8.157 7.469 0.688 RESID 458 (L): N 118.534 118.534 119.042 -0.508 RESID 458 (L): C 178.949 178.949 178.920 0.029 RESID 458 (L): CA 57.395 57.395 57.868 -0.473 RESID 458 (L): CB 40.615 40.615 41.385 -0.769 RESID 458 (L): H 8.562 8.562 8.092 0.470 RESID 459 (A): N 122.364 122.364 122.425 -0.061 RESID 459 (A): C 179.842 179.842 179.775 0.067 RESID 459 (A): CA 55.173 55.173 55.288 -0.115 RESID 459 (A): CB 17.083 17.083 18.134 -1.051 RESID 459 (A): H 8.403 8.403 8.152 0.251 RESID 460 (L): N 118.056 118.056 119.704 -1.648 RESID 460 (L): C 179.308 179.308 179.498 -0.190 RESID 460 (L): CA 57.673 57.673 57.472 0.201 RESID 460 (L): CB 40.414 40.414 41.597 -1.183 RESID 460 (L): H 8.530 8.530 7.920 0.610 RESID 461 (R): N 119.570 119.570 119.232 0.338 RESID 461 (R): C 178.608 178.608 178.324 0.284 RESID 461 (R): CA 57.818 57.818 58.991 -1.173 RESID 461 (R): CB 28.607 28.607 29.983 -1.376 RESID 461 (R): H 8.051 8.051 7.668 0.383 RESID 462 (F): N 118.758 118.758 121.408 -2.650 RESID 462 (F): C 177.180 177.180 177.640 -0.460 RESID 462 (F): CA 60.701 60.701 61.376 -0.675 RESID 462 (F): CB 38.530 38.530 39.258 -0.728 RESID 462 (F): H 8.463 8.463 8.473 -0.010 RESID 463 (C): N 116.550 116.550 116.996 -0.446 RESID 463 (C): C 176.092 176.092 177.400 -1.308 RESID 463 (C): CA 62.129 62.129 60.968 1.161 RESID 463 (C): CB 26.966 26.966 27.824 -0.858 RESID 463 (C): H 8.317 8.317 9.020 -0.703 RESID 464 (G): N 107.731 107.731 111.065 -3.334 RESID 464 (G): C 174.972 174.972 176.249 -1.277 RESID 464 (G): CA 46.074 46.074 47.173 -1.099 RESID 464 (G): H 8.079 8.079 8.233 -0.154 RESID 465 (I): N 120.035 120.035 121.280 -1.245 RESID 465 (I): C 176.563 176.563 178.143 -1.580 RESID 465 (I): CA 62.500 62.500 62.772 -0.272 RESID 465 (I): CB 37.409 37.409 37.005 0.404 RESID 465 (I): H 7.771 7.771 7.659 0.112 RESID 466 (Y): N 118.754 118.754 117.685 1.069 RESID 466 (Y): C 176.313 176.313 177.043 -0.730 RESID 466 (Y): CA 58.506 58.506 59.462 -0.956 RESID 466 (Y): CB 37.917 37.917 38.812 -0.895 RESID 466 (Y): H 7.830 7.830 7.644 0.186 RESID 467 (G): N 108.001 108.001 105.789 2.212 RESID 467 (G): C 174.271 174.271 174.729 -0.458 RESID 467 (G): CA 45.624 45.624 45.326 0.298 RESID 467 (G): H 7.912 7.912 7.910 0.002 RESID 468 (Y): N 119.906 119.906 118.635 1.271 RESID 468 (Y): C 175.743 175.743 176.340 -0.597 RESID 468 (Y): CA 58.268 58.268 57.698 0.570 RESID 468 (Y): CB 37.613 37.613 38.101 -0.488 RESID 468 (Y): H 7.891 7.891 8.452 -0.561 RESID 469 (R): N 120.994 120.994 120.300 0.694 RESID 469 (R): C 175.945 175.945 176.133 -0.188 RESID 469 (R): CA 55.536 55.536 58.250 -2.714 RESID 469 (R): CB 30.035 30.035 30.830 -0.795 RESID 469 (R): H 7.868 7.868 7.794 0.074 RESID 470 (L): N 121.404 121.404 118.686 2.718 RESID 470 (L): C 176.689 176.689 177.202 -0.513 RESID 470 (L): CA 54.908 54.908 53.329 1.579 RESID 470 (L): CB 41.077 41.077 42.873 -1.796 RESID 470 (L): H 7.906 7.906 7.848 0.058 RESID 471 (R): N 120.513 120.513 122.789 -2.276 RESID 471 (R): C 175.778 175.778 178.093 -2.315 RESID 471 (R): CA 55.358 55.358 58.482 -3.124 RESID 471 (R): CB 29.982 29.982 30.284 -0.302 RESID 471 (R): H 7.902 7.902 8.777 -0.875 RESID 472 (R): N 122.770 122.770 120.669 2.101 RESID 472 (R): C 175.428 175.428 176.132 -0.704 RESID 472 (R): CA 55.596 55.596 58.171 -2.575 RESID 472 (R): CB 29.982 29.982 30.321 -0.339 RESID 472 (R): H 8.220 8.220 8.098 0.122 N HA C CA CB H RESID 432 (R): 3.648 ----- -0.132 -1.643 -0.445 0.309 RESID 433 (S): 3.129 ----- 1.249 -0.557 -0.791 0.634 RESID 434 (W): 0.955 ----- -1.156 0.185 -2.637 -0.179 RESID 435 (D): -1.950 ----- -0.580 -2.192 -1.789 -0.554 RESID 436 (T): -1.895 ----- 0.731 0.784 -2.409 0.113 RESID 437 (E): -3.985 ----- -0.285 -1.600 -2.474 -0.586 RESID 438 (S): 0.021 ----- -0.679 -0.317 -0.834 -0.007 RESID 439 (V): -4.031 ----- 0.291 -2.258 -0.163 -0.344 RESID 440 (L): 2.983 ----- ----- 2.431 -11.541 0.555 RESID 442 (M): ----- ----- 0.504 ----- ----- ----- RESID 443 (W): -0.962 ----- ----- -0.137 0.846 -0.276 RESID 444 (V): ----- ----- -0.508 0.510 ----- ----- RESID 445 (L): -0.911 ----- 0.051 0.145 -1.142 0.097 RESID 446 (A): -2.472 ----- -0.957 0.023 -1.129 0.251 RESID 447 (L): -2.387 ----- -0.660 0.048 -1.254 0.087 RESID 448 (I): -0.409 ----- -0.877 1.507 -0.171 0.636 RESID 449 (V): -1.238 ----- 0.984 -0.359 -1.462 0.635 RESID 450 (I): 2.560 ----- -0.705 0.335 -0.993 1.038 RESID 451 (F): 0.630 ----- -0.672 -0.923 -0.303 0.813 RESID 452 (L): -1.455 ----- -0.830 -0.692 -0.791 0.501 RESID 453 (T): -0.475 ----- -0.772 0.327 -1.664 -0.218 RESID 454 (I): -1.233 ----- 0.134 0.814 -1.159 -0.232 RESID 455 (A): -1.782 ----- -0.670 -0.175 -1.035 0.323 RESID 456 (V): -2.437 ----- -0.448 0.412 -1.153 0.399 RESID 457 (L): -0.205 ----- 0.421 -0.015 -1.160 0.688 RESID 458 (L): -0.508 ----- 0.029 -0.473 -0.769 0.470 RESID 459 (A): -0.061 ----- 0.067 -0.115 -1.051 0.251 RESID 460 (L): -1.648 ----- -0.190 0.201 -1.183 0.610 RESID 461 (R): 0.338 ----- 0.284 -1.173 -1.376 0.383 RESID 462 (F): -2.650 ----- -0.460 -0.675 -0.728 -0.010 RESID 463 (C): -0.446 ----- -1.308 1.161 -0.858 -0.703 RESID 464 (G): -3.334 ----- -1.277 -1.099 ----- -0.154 RESID 465 (I): -1.245 ----- -1.580 -0.272 0.404 0.112 RESID 466 (Y): 1.069 ----- -0.730 -0.956 -0.895 0.186 RESID 467 (G): 2.212 ----- -0.458 0.298 ----- 0.002 RESID 468 (Y): 1.271 ----- -0.597 0.570 -0.488 -0.561 RESID 469 (R): 0.694 ----- -0.188 -2.714 -0.795 0.074 RESID 470 (L): 2.718 ----- -0.513 1.579 -1.796 0.058 RESID 471 (R): -2.276 ----- -2.315 -3.124 -0.302 -0.875 RESID 472 (R): 2.101 ----- -0.704 -2.575 -0.339 0.122 DATA CS_STAT_INFO N RMS: 2.056 ppm Count: 39 Average Difference: 0.479 +/- 2.026 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 39 Average Difference: 0.425 +/- 0.700 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 40 Average Difference: 0.369 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 2.236 ppm Count: 37 Average Difference: 1.249 +/- 1.881 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 39 Average Difference: -0.118 +/- 0.440 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 121.347 0.125 RESID 431 (K): C 176.470 176.470 175.586 0.884 RESID 431 (K): CA 56.046 56.046 55.607 0.439 RESID 431 (K): CB 32.213 32.213 34.099 -1.886 RESID 431 (K): H 8.503 8.503 8.274 0.229 RESID 432 (R): N 122.845 122.845 123.430 -0.585 RESID 432 (R): C 176.155 176.155 176.150 0.005 RESID 432 (R): CA 55.385 55.385 56.184 -0.799 RESID 432 (R): CB 29.615 29.615 30.486 -0.871 RESID 432 (R): H 8.403 8.403 8.394 0.009 RESID 433 (S): N 117.709 117.709 118.702 -0.993 RESID 433 (S): C 174.350 174.350 173.202 1.148 RESID 433 (S): CA 57.970 57.970 57.722 0.248 RESID 433 (S): CB 63.389 63.389 64.396 -1.007 RESID 433 (S): H 8.219 8.219 8.242 -0.023 RESID 434 (W): N 122.436 122.436 122.215 0.221 RESID 434 (W): C 175.682 175.682 175.728 -0.046 RESID 434 (W): CA 56.945 56.945 56.414 0.531 RESID 434 (W): CB 28.749 28.749 31.038 -2.289 RESID 434 (W): H 8.143 8.143 8.252 -0.109 RESID 435 (D): N 119.681 119.681 123.062 -3.381 RESID 435 (D): C 175.734 175.734 176.607 -0.873 RESID 435 (D): CA 53.097 53.097 54.449 -1.351 RESID 435 (D): CB 38.446 38.446 41.657 -3.211 RESID 435 (D): H 8.107 8.107 8.483 -0.376 RESID 436 (T): N 113.878 113.878 117.663 -3.785 RESID 436 (T): C 174.841 174.841 174.601 0.240 RESID 436 (T): CA 62.342 62.342 63.277 -0.935 RESID 436 (T): CB 68.789 68.789 69.454 -0.665 RESID 436 (T): H 7.890 7.890 8.289 -0.399 RESID 437 (E): N 121.040 121.040 127.328 -6.288 RESID 437 (E): C 176.085 176.085 176.147 -0.062 RESID 437 (E): CA 56.271 56.271 55.928 0.343 RESID 437 (E): CB 27.760 27.760 30.163 -2.403 RESID 437 (E): H 8.178 8.178 8.757 -0.579 RESID 438 (S): N 115.041 115.041 121.046 -6.005 RESID 438 (S): C 174.622 174.622 175.585 -0.963 RESID 438 (S): CA 58.337 58.337 61.323 -2.986 RESID 438 (S): CB 63.257 63.257 63.274 -0.017 RESID 438 (S): H 8.014 8.014 8.920 -0.906 RESID 439 (V): N 119.164 119.164 116.973 2.191 RESID 439 (V): C 175.866 175.866 175.886 -0.020 RESID 439 (V): CA 62.223 62.223 64.157 -1.934 RESID 439 (V): CB 31.602 31.602 32.023 -0.421 RESID 439 (V): H 7.867 7.867 7.771 0.096 RESID 440 (L): N 122.292 122.292 121.707 0.585 RESID 440 (L): CA 54.619 54.619 52.482 2.137 RESID 440 (L): CB 31.602 31.602 42.423 -10.821 RESID 440 (L): H 7.951 7.951 7.747 0.204 RESID 442 (M): C 178.354 178.354 177.845 0.509 RESID 443 (W): N 117.586 117.586 118.990 -1.404 RESID 443 (W): CA 59.593 59.593 59.988 -0.395 RESID 443 (W): CB 28.461 28.461 27.697 0.764 RESID 443 (W): H 8.163 8.163 8.031 0.132 RESID 444 (V): C 177.425 177.425 177.825 -0.400 RESID 444 (V): CA 65.850 65.850 65.397 0.453 RESID 445 (L): N 119.396 119.396 119.322 0.074 RESID 445 (L): C 178.275 178.275 178.783 -0.508 RESID 445 (L): CA 57.792 57.792 57.798 -0.006 RESID 445 (L): CB 40.192 40.192 41.343 -1.151 RESID 445 (L): H 7.598 7.598 7.291 0.307 RESID 446 (A): N 119.287 119.287 121.983 -2.696 RESID 446 (A): C 178.827 178.827 179.685 -0.858 RESID 446 (A): CA 55.134 55.134 55.077 0.057 RESID 446 (A): CB 17.032 17.032 18.188 -1.156 RESID 446 (A): H 8.360 8.360 7.777 0.583 RESID 447 (L): N 117.101 117.101 119.236 -2.135 RESID 447 (L): C 178.564 178.564 179.116 -0.552 RESID 447 (L): CA 57.818 57.818 57.853 -0.035 RESID 447 (L): CB 40.615 40.615 41.927 -1.312 RESID 447 (L): H 7.906 7.906 7.810 0.096 RESID 448 (I): N 118.874 118.874 119.539 -0.665 RESID 448 (I): C 177.504 177.504 178.083 -0.579 RESID 448 (I): CA 65.667 65.667 65.572 0.095 RESID 448 (I): CB 36.492 36.492 37.668 -1.176 RESID 448 (I): H 8.206 8.206 7.507 0.699 RESID 449 (V): N 118.932 118.932 120.048 -1.116 RESID 449 (V): C 179.107 179.107 177.967 1.140 RESID 449 (V): CA 66.917 66.917 66.904 0.013 RESID 449 (V): CB 30.226 30.226 31.213 -0.987 RESID 449 (V): H 8.271 8.271 7.552 0.719 RESID 450 (I): N 123.013 123.013 120.333 2.680 RESID 450 (I): C 177.092 177.092 177.748 -0.656 RESID 450 (I): CA 65.594 65.594 65.368 0.226 RESID 450 (I): CB 36.594 36.594 37.560 -0.966 RESID 450 (I): H 8.603 8.603 7.520 1.083 RESID 451 (F): N 119.352 119.352 118.699 0.653 RESID 451 (F): C 177.408 177.408 178.081 -0.673 RESID 451 (F): CA 61.389 61.389 62.349 -0.960 RESID 451 (F): CB 37.970 37.970 38.279 -0.309 RESID 451 (F): H 8.630 8.630 7.858 0.772 RESID 452 (L): N 118.462 118.462 119.928 -1.466 RESID 452 (L): C 177.959 177.959 178.637 -0.678 RESID 452 (L): CA 57.606 57.606 58.264 -0.658 RESID 452 (L): CB 40.924 40.924 41.575 -0.651 RESID 452 (L): H 8.732 8.732 8.238 0.494 RESID 453 (T): N 116.076 116.076 116.595 -0.519 RESID 453 (T): C 176.199 176.199 176.980 -0.781 RESID 453 (T): CA 67.919 67.919 67.256 0.663 RESID 453 (T): CB 67.006 67.006 68.404 -1.398 RESID 453 (T): H 8.107 8.107 8.309 -0.202 RESID 454 (I): N 120.174 120.174 121.052 -0.878 RESID 454 (I): C 176.934 176.934 176.772 0.162 RESID 454 (I): CA 65.145 65.145 64.294 0.851 RESID 454 (I): CB 36.595 36.595 37.726 -1.131 RESID 454 (I): H 8.050 8.050 8.288 -0.238 RESID 455 (A): N 121.197 121.197 122.900 -1.703 RESID 455 (A): C 178.897 178.897 179.698 -0.801 RESID 455 (A): CA 55.346 55.346 55.509 -0.163 RESID 455 (A): CB 17.074 17.074 18.101 -1.027 RESID 455 (A): H 8.255 8.255 7.903 0.352 RESID 456 (V): N 116.760 116.760 118.832 -2.072 RESID 456 (V): C 177.513 177.513 178.118 -0.605 RESID 456 (V): CA 66.494 66.494 67.076 -0.582 RESID 456 (V): CB 30.226 30.226 31.387 -1.161 RESID 456 (V): H 8.215 8.215 7.826 0.389 RESID 457 (L): N 119.491 119.491 119.901 -0.410 RESID 457 (L): C 179.589 179.589 179.329 0.260 RESID 457 (L): CA 58.056 58.056 58.046 0.010 RESID 457 (L): CB 40.414 40.414 41.631 -1.217 RESID 457 (L): H 8.157 8.157 7.496 0.661 RESID 458 (L): N 118.534 118.534 119.047 -0.513 RESID 458 (L): C 178.949 178.949 178.948 0.001 RESID 458 (L): CA 57.395 57.395 57.875 -0.480 RESID 458 (L): CB 40.615 40.615 41.410 -0.795 RESID 458 (L): H 8.562 8.562 8.237 0.325 RESID 459 (A): N 122.364 122.364 122.470 -0.106 RESID 459 (A): C 179.842 179.842 179.731 0.111 RESID 459 (A): CA 55.173 55.173 55.228 -0.055 RESID 459 (A): CB 17.083 17.083 18.301 -1.218 RESID 459 (A): H 8.403 8.403 8.314 0.089 RESID 460 (L): N 118.056 118.056 119.433 -1.377 RESID 460 (L): C 179.308 179.308 179.399 -0.091 RESID 460 (L): CA 57.673 57.673 57.823 -0.150 RESID 460 (L): CB 40.414 40.414 41.503 -1.089 RESID 460 (L): H 8.530 8.530 7.931 0.599 RESID 461 (R): N 119.570 119.570 119.496 0.074 RESID 461 (R): C 178.608 178.608 178.713 -0.105 RESID 461 (R): CA 57.818 57.818 58.929 -1.111 RESID 461 (R): CB 28.607 28.607 29.743 -1.136 RESID 461 (R): H 8.051 8.051 7.654 0.397 RESID 462 (F): N 118.758 118.758 121.083 -2.325 RESID 462 (F): C 177.180 177.180 177.687 -0.507 RESID 462 (F): CA 60.701 60.701 61.672 -0.971 RESID 462 (F): CB 38.530 38.530 39.080 -0.549 RESID 462 (F): H 8.463 8.463 8.272 0.191 RESID 463 (C): N 116.550 116.550 117.566 -1.016 RESID 463 (C): C 176.092 176.092 177.488 -1.396 RESID 463 (C): CA 62.129 62.129 61.908 0.221 RESID 463 (C): CB 26.966 26.966 27.056 -0.090 RESID 463 (C): H 8.317 8.317 9.086 -0.769 RESID 464 (G): N 107.731 107.731 110.029 -2.298 RESID 464 (G): C 174.972 174.972 176.087 -1.115 RESID 464 (G): CA 46.074 46.074 47.044 -0.970 RESID 464 (G): H 8.079 8.079 8.434 -0.355 RESID 465 (I): N 120.035 120.035 121.745 -1.710 RESID 465 (I): C 176.563 176.563 177.032 -0.469 RESID 465 (I): CA 62.500 62.500 64.254 -1.754 RESID 465 (I): CB 37.409 37.409 37.950 -0.541 RESID 465 (I): H 7.771 7.771 7.482 0.289 RESID 466 (Y): N 118.754 118.754 116.288 2.466 RESID 466 (Y): C 176.313 176.313 177.049 -0.736 RESID 466 (Y): CA 58.506 58.506 59.366 -0.860 RESID 466 (Y): CB 37.917 37.917 38.981 -1.064 RESID 466 (Y): H 7.830 7.830 7.516 0.314 RESID 467 (G): N 108.001 108.001 106.303 1.698 RESID 467 (G): C 174.271 174.271 174.557 -0.286 RESID 467 (G): CA 45.624 45.624 45.243 0.381 RESID 467 (G): H 7.912 7.912 8.116 -0.204 RESID 468 (Y): N 119.906 119.906 118.393 1.513 RESID 468 (Y): C 175.743 175.743 174.720 1.023 RESID 468 (Y): CA 58.268 58.268 59.284 -1.016 RESID 468 (Y): CB 37.613 37.613 37.394 0.219 RESID 468 (Y): H 7.891 7.891 8.361 -0.470 RESID 469 (R): N 120.994 120.994 118.362 2.632 RESID 469 (R): C 175.945 175.945 176.180 -0.235 RESID 469 (R): CA 55.536 55.536 58.174 -2.638 RESID 469 (R): CB 30.035 30.035 30.738 -0.702 RESID 469 (R): H 7.868 7.868 7.764 0.104 RESID 470 (L): N 121.404 121.404 119.690 1.714 RESID 470 (L): C 176.689 176.689 176.440 0.249 RESID 470 (L): CA 54.908 54.908 54.686 0.222 RESID 470 (L): CB 41.077 41.077 42.165 -1.088 RESID 470 (L): H 7.906 7.906 7.651 0.255 RESID 471 (R): N 120.513 120.513 119.925 0.588 RESID 471 (R): C 175.778 175.778 176.259 -0.481 RESID 471 (R): CA 55.358 55.358 55.137 0.221 RESID 471 (R): CB 29.982 29.982 31.990 -2.008 RESID 471 (R): H 7.902 7.902 8.261 -0.359 RESID 472 (R): N 122.770 122.770 124.775 -2.005 RESID 472 (R): C 175.428 175.428 176.449 -1.021 RESID 472 (R): CA 55.596 55.596 57.622 -2.026 RESID 472 (R): CB 29.982 29.982 30.410 -0.428 RESID 472 (R): H 8.220 8.220 8.844 -0.624 N HA C CA CB H RESID 432 (R): -0.585 ----- 0.005 -0.799 -0.871 0.009 RESID 433 (S): -0.993 ----- 1.148 0.248 -1.007 -0.023 RESID 434 (W): 0.221 ----- -0.046 0.531 -2.289 -0.109 RESID 435 (D): -3.381 ----- -0.873 -1.351 -3.211 -0.376 RESID 436 (T): -3.785 ----- 0.240 -0.935 -0.665 -0.399 RESID 437 (E): -6.288 ----- -0.062 0.343 -2.403 -0.579 RESID 438 (S): -6.005 ----- -0.963 -2.986 -0.017 -0.906 RESID 439 (V): 2.191 ----- -0.020 -1.934 -0.421 0.096 RESID 440 (L): 0.585 ----- ----- 2.137 -10.821 0.204 RESID 442 (M): ----- ----- 0.509 ----- ----- ----- RESID 443 (W): -1.404 ----- ----- -0.395 0.764 0.132 RESID 444 (V): ----- ----- -0.400 0.453 ----- ----- RESID 445 (L): 0.074 ----- -0.508 -0.006 -1.151 0.307 RESID 446 (A): -2.696 ----- -0.858 0.057 -1.156 0.583 RESID 447 (L): -2.135 ----- -0.552 -0.035 -1.312 0.096 RESID 448 (I): -0.665 ----- -0.579 0.095 -1.176 0.699 RESID 449 (V): -1.116 ----- 1.140 0.013 -0.987 0.719 RESID 450 (I): 2.680 ----- -0.656 0.226 -0.966 1.083 RESID 451 (F): 0.653 ----- -0.673 -0.960 -0.309 0.772 RESID 452 (L): -1.466 ----- -0.678 -0.658 -0.651 0.494 RESID 453 (T): -0.519 ----- -0.781 0.663 -1.398 -0.202 RESID 454 (I): -0.878 ----- 0.162 0.851 -1.131 -0.238 RESID 455 (A): -1.703 ----- -0.801 -0.163 -1.027 0.352 RESID 456 (V): -2.072 ----- -0.605 -0.582 -1.161 0.389 RESID 457 (L): -0.410 ----- 0.260 0.010 -1.217 0.661 RESID 458 (L): -0.513 ----- 0.001 -0.480 -0.795 0.325 RESID 459 (A): -0.106 ----- 0.111 -0.055 -1.218 0.089 RESID 460 (L): -1.377 ----- -0.091 -0.150 -1.089 0.599 RESID 461 (R): 0.074 ----- -0.105 -1.111 -1.136 0.397 RESID 462 (F): -2.325 ----- -0.507 -0.971 -0.549 0.191 RESID 463 (C): -1.016 ----- -1.396 0.221 -0.090 -0.769 RESID 464 (G): -2.298 ----- -1.115 -0.970 ----- -0.355 RESID 465 (I): -1.710 ----- -0.469 -1.754 -0.541 0.289 RESID 466 (Y): 2.466 ----- -0.736 -0.860 -1.064 0.314 RESID 467 (G): 1.698 ----- -0.286 0.381 ----- -0.204 RESID 468 (Y): 1.513 ----- 1.023 -1.016 0.219 -0.470 RESID 469 (R): 2.632 ----- -0.235 -2.638 -0.702 0.104 RESID 470 (L): 1.714 ----- 0.249 0.222 -1.088 0.255 RESID 471 (R): 0.588 ----- -0.481 0.221 -2.008 -0.359 RESID 472 (R): -2.005 ----- -1.021 -2.026 -0.428 -0.624 DATA CS_STAT_INFO N RMS: 2.171 ppm Count: 39 Average Difference: 0.775 +/- 2.055 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.661 ppm Count: 39 Average Difference: 0.250 +/- 0.619 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 40 Average Difference: 0.393 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 2.159 ppm Count: 37 Average Difference: 1.269 +/- 1.771 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 39 Average Difference: -0.097 +/- 0.456 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 124.824 -3.352 RESID 431 (K): C 176.470 176.470 178.449 -1.979 RESID 431 (K): CA 56.046 56.046 59.064 -3.018 RESID 431 (K): CB 32.213 32.213 32.734 -0.521 RESID 431 (K): H 8.503 8.503 8.697 -0.194 RESID 432 (R): N 122.845 122.845 119.035 3.810 RESID 432 (R): C 176.155 176.155 178.687 -2.532 RESID 432 (R): CA 55.385 55.385 59.454 -4.069 RESID 432 (R): CB 29.615 29.615 29.704 -0.089 RESID 432 (R): H 8.403 8.403 8.632 -0.229 RESID 433 (S): N 117.709 117.709 116.072 1.637 RESID 433 (S): C 174.350 174.350 175.271 -0.921 RESID 433 (S): CA 57.970 57.970 61.105 -3.135 RESID 433 (S): CB 63.389 63.389 62.686 0.703 RESID 433 (S): H 8.219 8.219 8.147 0.072 RESID 434 (W): N 122.436 122.436 121.691 0.745 RESID 434 (W): C 175.682 175.682 177.395 -1.713 RESID 434 (W): CA 56.945 56.945 60.207 -3.262 RESID 434 (W): CB 28.749 28.749 29.604 -0.855 RESID 434 (W): H 8.143 8.143 7.926 0.217 RESID 435 (D): N 119.681 119.681 118.531 1.150 RESID 435 (D): C 175.734 175.734 177.426 -1.692 RESID 435 (D): CA 53.097 53.097 56.107 -3.010 RESID 435 (D): CB 38.446 38.446 41.425 -2.979 RESID 435 (D): H 8.107 8.107 7.895 0.212 RESID 436 (T): N 113.878 113.878 112.362 1.516 RESID 436 (T): C 174.841 174.841 173.812 1.029 RESID 436 (T): CA 62.342 62.342 61.365 0.977 RESID 436 (T): CB 68.789 68.789 70.105 -1.316 RESID 436 (T): H 7.890 7.890 7.625 0.265 RESID 437 (E): N 121.040 121.040 120.316 0.724 RESID 437 (E): C 176.085 176.085 176.539 -0.454 RESID 437 (E): CA 56.271 56.271 55.442 0.829 RESID 437 (E): CB 27.760 27.760 31.934 -4.175 RESID 437 (E): H 8.178 8.178 8.350 -0.172 RESID 438 (S): N 115.041 115.041 117.908 -2.867 RESID 438 (S): C 174.622 174.622 175.510 -0.888 RESID 438 (S): CA 58.337 58.337 58.052 0.285 RESID 438 (S): CB 63.257 63.257 64.000 -0.743 RESID 438 (S): H 8.014 8.014 8.434 -0.420 RESID 439 (V): N 119.164 119.164 120.527 -1.363 RESID 439 (V): C 175.866 175.866 176.210 -0.344 RESID 439 (V): CA 62.223 62.223 63.989 -1.766 RESID 439 (V): CB 31.602 31.602 31.912 -0.310 RESID 439 (V): H 7.867 7.867 8.116 -0.249 RESID 440 (L): N 122.292 122.292 122.046 0.246 RESID 440 (L): CA 54.619 54.619 52.668 1.951 RESID 440 (L): CB 31.602 31.602 41.787 -10.185 RESID 440 (L): H 7.951 7.951 7.643 0.308 RESID 442 (M): C 178.354 178.354 177.872 0.482 RESID 443 (W): N 117.586 117.586 119.574 -1.988 RESID 443 (W): CA 59.593 59.593 59.849 -0.256 RESID 443 (W): CB 28.461 28.461 27.901 0.560 RESID 443 (W): H 8.163 8.163 8.359 -0.196 RESID 444 (V): C 177.425 177.425 177.582 -0.157 RESID 444 (V): CA 65.850 65.850 64.611 1.239 RESID 445 (L): N 119.396 119.396 121.134 -1.738 RESID 445 (L): C 178.275 178.275 178.318 -0.043 RESID 445 (L): CA 57.792 57.792 57.733 0.059 RESID 445 (L): CB 40.192 40.192 41.051 -0.859 RESID 445 (L): H 7.598 7.598 7.313 0.285 RESID 446 (A): N 119.287 119.287 121.611 -2.324 RESID 446 (A): C 178.827 178.827 179.730 -0.903 RESID 446 (A): CA 55.134 55.134 55.068 0.066 RESID 446 (A): CB 17.032 17.032 18.159 -1.127 RESID 446 (A): H 8.360 8.360 8.219 0.141 RESID 447 (L): N 117.101 117.101 119.235 -2.134 RESID 447 (L): C 178.564 178.564 179.128 -0.564 RESID 447 (L): CA 57.818 57.818 57.842 -0.024 RESID 447 (L): CB 40.615 40.615 41.955 -1.340 RESID 447 (L): H 7.906 7.906 7.676 0.230 RESID 448 (I): N 118.874 118.874 119.208 -0.334 RESID 448 (I): C 177.504 177.504 178.135 -0.631 RESID 448 (I): CA 65.667 65.667 65.543 0.124 RESID 448 (I): CB 36.492 36.492 37.711 -1.219 RESID 448 (I): H 8.206 8.206 7.535 0.671 RESID 449 (V): N 118.932 118.932 119.744 -0.812 RESID 449 (V): C 179.107 179.107 178.129 0.978 RESID 449 (V): CA 66.917 66.917 66.990 -0.073 RESID 449 (V): CB 30.226 30.226 31.258 -1.032 RESID 449 (V): H 8.271 8.271 7.621 0.650 RESID 450 (I): N 123.013 123.013 117.686 5.327 RESID 450 (I): C 177.092 177.092 177.529 -0.437 RESID 450 (I): CA 65.594 65.594 65.098 0.496 RESID 450 (I): CB 36.594 36.594 37.144 -0.549 RESID 450 (I): H 8.603 8.603 7.487 1.116 RESID 451 (F): N 119.352 119.352 120.041 -0.689 RESID 451 (F): C 177.408 177.408 177.998 -0.590 RESID 451 (F): CA 61.389 61.389 62.329 -0.940 RESID 451 (F): CB 37.970 37.970 38.253 -0.283 RESID 451 (F): H 8.630 8.630 7.516 1.114 RESID 452 (L): N 118.462 118.462 119.427 -0.965 RESID 452 (L): C 177.959 177.959 179.035 -1.076 RESID 452 (L): CA 57.606 57.606 58.114 -0.508 RESID 452 (L): CB 40.924 40.924 41.459 -0.535 RESID 452 (L): H 8.732 8.732 8.088 0.644 RESID 453 (T): N 116.076 116.076 116.618 -0.542 RESID 453 (T): C 176.199 176.199 176.739 -0.540 RESID 453 (T): CA 67.919 67.919 67.151 0.768 RESID 453 (T): CB 67.006 67.006 68.415 -1.409 RESID 453 (T): H 8.107 8.107 8.331 -0.224 RESID 454 (I): N 120.174 120.174 121.047 -0.873 RESID 454 (I): C 176.934 176.934 177.451 -0.517 RESID 454 (I): CA 65.145 65.145 65.449 -0.304 RESID 454 (I): CB 36.595 36.595 37.582 -0.987 RESID 454 (I): H 8.050 8.050 8.359 -0.309 RESID 455 (A): N 121.197 121.197 122.893 -1.696 RESID 455 (A): C 178.897 178.897 179.691 -0.794 RESID 455 (A): CA 55.346 55.346 55.521 -0.175 RESID 455 (A): CB 17.074 17.074 18.157 -1.083 RESID 455 (A): H 8.255 8.255 8.047 0.208 RESID 456 (V): N 116.760 116.760 119.296 -2.536 RESID 456 (V): C 177.513 177.513 178.017 -0.504 RESID 456 (V): CA 66.494 66.494 66.131 0.363 RESID 456 (V): CB 30.226 30.226 31.355 -1.129 RESID 456 (V): H 8.215 8.215 7.998 0.217 RESID 457 (L): N 119.491 119.491 119.750 -0.259 RESID 457 (L): C 179.589 179.589 179.191 0.398 RESID 457 (L): CA 58.056 58.056 58.109 -0.053 RESID 457 (L): CB 40.414 40.414 41.572 -1.158 RESID 457 (L): H 8.157 8.157 7.606 0.551 RESID 458 (L): N 118.534 118.534 119.059 -0.525 RESID 458 (L): C 178.949 178.949 178.949 0.000 RESID 458 (L): CA 57.395 57.395 57.877 -0.482 RESID 458 (L): CB 40.615 40.615 41.408 -0.793 RESID 458 (L): H 8.562 8.562 8.224 0.338 RESID 459 (A): N 122.364 122.364 122.475 -0.111 RESID 459 (A): C 179.842 179.842 179.742 0.100 RESID 459 (A): CA 55.173 55.173 55.225 -0.052 RESID 459 (A): CB 17.083 17.083 18.307 -1.224 RESID 459 (A): H 8.403 8.403 8.300 0.103 RESID 460 (L): N 118.056 118.056 119.425 -1.369 RESID 460 (L): C 179.308 179.308 179.407 -0.099 RESID 460 (L): CA 57.673 57.673 57.828 -0.155 RESID 460 (L): CB 40.414 40.414 41.506 -1.092 RESID 460 (L): H 8.530 8.530 7.916 0.614 RESID 461 (R): N 119.570 119.570 119.523 0.047 RESID 461 (R): C 178.608 178.608 178.725 -0.117 RESID 461 (R): CA 57.818 57.818 58.928 -1.110 RESID 461 (R): CB 28.607 28.607 29.749 -1.142 RESID 461 (R): H 8.051 8.051 7.659 0.392 RESID 462 (F): N 118.758 118.758 120.770 -2.012 RESID 462 (F): C 177.180 177.180 177.746 -0.566 RESID 462 (F): CA 60.701 60.701 61.581 -0.881 RESID 462 (F): CB 38.530 38.530 39.104 -0.574 RESID 462 (F): H 8.463 8.463 8.181 0.282 RESID 463 (C): N 116.550 116.550 117.343 -0.793 RESID 463 (C): C 176.092 176.092 177.362 -1.270 RESID 463 (C): CA 62.129 62.129 63.540 -1.411 RESID 463 (C): CB 26.966 26.966 28.052 -1.086 RESID 463 (C): H 8.317 8.317 9.098 -0.781 RESID 464 (G): N 107.731 107.731 110.134 -2.403 RESID 464 (G): C 174.972 174.972 176.130 -1.158 RESID 464 (G): CA 46.074 46.074 47.112 -1.038 RESID 464 (G): H 8.079 8.079 8.525 -0.446 RESID 465 (I): N 120.035 120.035 120.732 -0.697 RESID 465 (I): C 176.563 176.563 177.686 -1.123 RESID 465 (I): CA 62.500 62.500 63.380 -0.880 RESID 465 (I): CB 37.409 37.409 37.132 0.277 RESID 465 (I): H 7.771 7.771 7.738 0.033 RESID 466 (Y): N 118.754 118.754 118.167 0.587 RESID 466 (Y): C 176.313 176.313 176.758 -0.445 RESID 466 (Y): CA 58.506 58.506 59.511 -1.005 RESID 466 (Y): CB 37.917 37.917 38.604 -0.687 RESID 466 (Y): H 7.830 7.830 7.683 0.147 RESID 467 (G): N 108.001 108.001 104.339 3.662 RESID 467 (G): C 174.271 174.271 174.600 -0.329 RESID 467 (G): CA 45.624 45.624 45.127 0.497 RESID 467 (G): H 7.912 7.912 8.106 -0.194 RESID 468 (Y): N 119.906 119.906 120.524 -0.618 RESID 468 (Y): C 175.743 175.743 174.763 0.980 RESID 468 (Y): CA 58.268 58.268 60.892 -2.624 RESID 468 (Y): CB 37.613 37.613 37.868 -0.255 RESID 468 (Y): H 7.891 7.891 8.439 -0.548 RESID 469 (R): N 120.994 120.994 121.578 -0.584 RESID 469 (R): C 175.945 175.945 175.799 0.146 RESID 469 (R): CA 55.536 55.536 55.117 0.419 RESID 469 (R): CB 30.035 30.035 30.897 -0.862 RESID 469 (R): H 7.868 7.868 8.458 -0.590 RESID 470 (L): N 121.404 121.404 124.993 -3.589 RESID 470 (L): C 176.689 176.689 177.082 -0.393 RESID 470 (L): CA 54.908 54.908 54.565 0.344 RESID 470 (L): CB 41.077 41.077 42.171 -1.094 RESID 470 (L): H 7.906 7.906 8.542 -0.636 RESID 471 (R): N 120.513 120.513 120.733 -0.220 RESID 471 (R): C 175.778 175.778 177.403 -1.625 RESID 471 (R): CA 55.358 55.358 55.792 -0.434 RESID 471 (R): CB 29.982 29.982 30.829 -0.847 RESID 471 (R): H 7.902 7.902 7.739 0.163 RESID 472 (R): N 122.770 122.770 123.569 -0.799 RESID 472 (R): C 175.428 175.428 176.956 -1.528 RESID 472 (R): CA 55.596 55.596 58.356 -2.760 RESID 472 (R): CB 29.982 29.982 30.728 -0.746 RESID 472 (R): H 8.220 8.220 8.783 -0.563 N HA C CA CB H RESID 432 (R): 3.810 ----- -2.532 -4.069 -0.089 -0.229 RESID 433 (S): 1.637 ----- -0.921 -3.135 0.703 0.072 RESID 434 (W): 0.745 ----- -1.713 -3.262 -0.855 0.217 RESID 435 (D): 1.150 ----- -1.692 -3.010 -2.979 0.212 RESID 436 (T): 1.516 ----- 1.029 0.977 -1.316 0.265 RESID 437 (E): 0.724 ----- -0.454 0.829 -4.175 -0.172 RESID 438 (S): -2.867 ----- -0.888 0.285 -0.743 -0.420 RESID 439 (V): -1.363 ----- -0.344 -1.766 -0.310 -0.249 RESID 440 (L): 0.246 ----- ----- 1.951 -10.185 0.308 RESID 442 (M): ----- ----- 0.482 ----- ----- ----- RESID 443 (W): -1.988 ----- ----- -0.256 0.560 -0.196 RESID 444 (V): ----- ----- -0.157 1.239 ----- ----- RESID 445 (L): -1.738 ----- -0.043 0.059 -0.859 0.285 RESID 446 (A): -2.324 ----- -0.903 0.066 -1.127 0.141 RESID 447 (L): -2.134 ----- -0.564 -0.024 -1.340 0.230 RESID 448 (I): -0.334 ----- -0.631 0.124 -1.219 0.671 RESID 449 (V): -0.812 ----- 0.978 -0.073 -1.032 0.650 RESID 450 (I): 5.327 ----- -0.437 0.496 -0.549 1.116 RESID 451 (F): -0.689 ----- -0.590 -0.940 -0.283 1.114 RESID 452 (L): -0.965 ----- -1.076 -0.508 -0.535 0.644 RESID 453 (T): -0.542 ----- -0.540 0.768 -1.409 -0.224 RESID 454 (I): -0.873 ----- -0.517 -0.304 -0.987 -0.309 RESID 455 (A): -1.696 ----- -0.794 -0.175 -1.083 0.208 RESID 456 (V): -2.536 ----- -0.504 0.363 -1.129 0.217 RESID 457 (L): -0.259 ----- 0.398 -0.053 -1.158 0.551 RESID 458 (L): -0.525 ----- 0.000 -0.482 -0.793 0.338 RESID 459 (A): -0.111 ----- 0.100 -0.052 -1.224 0.103 RESID 460 (L): -1.369 ----- -0.099 -0.155 -1.092 0.614 RESID 461 (R): 0.047 ----- -0.117 -1.110 -1.142 0.392 RESID 462 (F): -2.012 ----- -0.566 -0.881 -0.574 0.282 RESID 463 (C): -0.793 ----- -1.270 -1.411 -1.086 -0.781 RESID 464 (G): -2.403 ----- -1.158 -1.038 ----- -0.446 RESID 465 (I): -0.697 ----- -1.123 -0.880 0.277 0.033 RESID 466 (Y): 0.587 ----- -0.445 -1.005 -0.687 0.147 RESID 467 (G): 3.662 ----- -0.329 0.497 ----- -0.194 RESID 468 (Y): -0.618 ----- 0.980 -2.624 -0.255 -0.548 RESID 469 (R): -0.584 ----- 0.146 0.419 -0.862 -0.590 RESID 470 (L): -3.589 ----- -0.393 0.344 -1.094 -0.636 RESID 471 (R): -0.220 ----- -1.625 -0.434 -0.847 0.163 RESID 472 (R): -0.799 ----- -1.528 -2.760 -0.746 -0.563 DATA CS_STAT_INFO N RMS: 1.910 ppm Count: 39 Average Difference: 0.481 +/- 1.873 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 39 Average Difference: 0.559 +/- 0.794 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 40 Average Difference: 0.625 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 2.066 ppm Count: 37 Average Difference: 1.155 +/- 1.737 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 39 Average Difference: -0.083 +/- 0.455 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 122.921 -1.449 RESID 431 (K): C 176.470 176.470 177.739 -1.269 RESID 431 (K): CA 56.046 56.046 58.186 -2.140 RESID 431 (K): CB 32.213 32.213 32.306 -0.093 RESID 431 (K): H 8.503 8.503 8.389 0.114 RESID 432 (R): N 122.845 122.845 119.886 2.959 RESID 432 (R): C 176.155 176.155 177.447 -1.292 RESID 432 (R): CA 55.385 55.385 58.235 -2.850 RESID 432 (R): CB 29.615 29.615 29.837 -0.222 RESID 432 (R): H 8.403 8.403 8.204 0.199 RESID 433 (S): N 117.709 117.709 111.924 5.785 RESID 433 (S): C 174.350 174.350 173.883 0.467 RESID 433 (S): CA 57.970 57.970 58.313 -0.343 RESID 433 (S): CB 63.389 63.389 63.091 0.298 RESID 433 (S): H 8.219 8.219 7.798 0.421 RESID 434 (W): N 122.436 122.436 122.131 0.305 RESID 434 (W): C 175.682 175.682 175.507 0.175 RESID 434 (W): CA 56.945 56.945 57.712 -0.767 RESID 434 (W): CB 28.749 28.749 28.696 0.053 RESID 434 (W): H 8.143 8.143 6.770 1.373 RESID 435 (D): N 119.681 119.681 122.507 -2.826 RESID 435 (D): C 175.734 175.734 177.114 -1.380 RESID 435 (D): CA 53.097 53.097 53.218 -0.120 RESID 435 (D): CB 38.446 38.446 41.683 -3.237 RESID 435 (D): H 8.107 8.107 8.421 -0.314 RESID 436 (T): N 113.878 113.878 120.281 -6.403 RESID 436 (T): C 174.841 174.841 175.615 -0.774 RESID 436 (T): CA 62.342 62.342 63.918 -1.576 RESID 436 (T): CB 68.789 68.789 69.250 -0.461 RESID 436 (T): H 7.890 7.890 8.590 -0.700 RESID 437 (E): N 121.040 121.040 121.364 -0.324 RESID 437 (E): C 176.085 176.085 175.972 0.113 RESID 437 (E): CA 56.271 56.271 56.128 0.143 RESID 437 (E): CB 27.760 27.760 30.517 -2.757 RESID 437 (E): H 8.178 8.178 8.131 0.047 RESID 438 (S): N 115.041 115.041 118.028 -2.987 RESID 438 (S): C 174.622 174.622 174.875 -0.253 RESID 438 (S): CA 58.337 58.337 57.980 0.357 RESID 438 (S): CB 63.257 63.257 64.074 -0.817 RESID 438 (S): H 8.014 8.014 8.313 -0.299 RESID 439 (V): N 119.164 119.164 122.300 -3.136 RESID 439 (V): C 175.866 175.866 176.253 -0.387 RESID 439 (V): CA 62.223 62.223 64.336 -2.113 RESID 439 (V): CB 31.602 31.602 31.752 -0.150 RESID 439 (V): H 7.867 7.867 8.424 -0.556 RESID 440 (L): N 122.292 122.292 120.886 1.406 RESID 440 (L): CA 54.619 54.619 52.671 1.948 RESID 440 (L): CB 31.602 31.602 42.436 -10.834 RESID 440 (L): H 7.951 7.951 7.655 0.296 RESID 442 (M): C 178.354 178.354 177.825 0.529 RESID 443 (W): N 117.586 117.586 119.929 -2.343 RESID 443 (W): CA 59.593 59.593 60.400 -0.807 RESID 443 (W): CB 28.461 28.461 27.707 0.754 RESID 443 (W): H 8.163 8.163 7.949 0.214 RESID 444 (V): C 177.425 177.425 177.146 0.279 RESID 444 (V): CA 65.850 65.850 64.828 1.022 RESID 445 (L): N 119.396 119.396 120.631 -1.235 RESID 445 (L): C 178.275 178.275 178.162 0.113 RESID 445 (L): CA 57.792 57.792 57.698 0.094 RESID 445 (L): CB 40.192 40.192 41.183 -0.991 RESID 445 (L): H 7.598 7.598 7.303 0.295 RESID 446 (A): N 119.287 119.287 121.558 -2.271 RESID 446 (A): C 178.827 178.827 179.779 -0.952 RESID 446 (A): CA 55.134 55.134 55.062 0.072 RESID 446 (A): CB 17.032 17.032 18.164 -1.132 RESID 446 (A): H 8.360 8.360 8.108 0.252 RESID 447 (L): N 117.101 117.101 119.267 -2.166 RESID 447 (L): C 178.564 178.564 179.116 -0.552 RESID 447 (L): CA 57.818 57.818 57.808 0.010 RESID 447 (L): CB 40.615 40.615 41.927 -1.312 RESID 447 (L): H 7.906 7.906 7.611 0.295 RESID 448 (I): N 118.874 118.874 119.471 -0.597 RESID 448 (I): C 177.504 177.504 178.171 -0.667 RESID 448 (I): CA 65.667 65.667 65.621 0.046 RESID 448 (I): CB 36.492 36.492 37.719 -1.228 RESID 448 (I): H 8.206 8.206 7.698 0.508 RESID 449 (V): N 118.932 118.932 120.095 -1.163 RESID 449 (V): C 179.107 179.107 178.450 0.657 RESID 449 (V): CA 66.917 66.917 66.819 0.098 RESID 449 (V): CB 30.226 30.226 31.204 -0.978 RESID 449 (V): H 8.271 8.271 7.554 0.717 RESID 450 (I): N 123.013 123.013 120.154 2.859 RESID 450 (I): C 177.092 177.092 178.511 -1.419 RESID 450 (I): CA 65.594 65.594 63.476 2.118 RESID 450 (I): CB 36.594 36.594 36.308 0.286 RESID 450 (I): H 8.603 8.603 7.654 0.949 RESID 451 (F): N 119.352 119.352 119.193 0.159 RESID 451 (F): C 177.408 177.408 178.293 -0.885 RESID 451 (F): CA 61.389 61.389 62.666 -1.276 RESID 451 (F): CB 37.970 37.970 38.130 -0.160 RESID 451 (F): H 8.630 8.630 7.754 0.876 RESID 452 (L): N 118.462 118.462 119.104 -0.642 RESID 452 (L): C 177.959 177.959 178.886 -0.927 RESID 452 (L): CA 57.606 57.606 57.969 -0.364 RESID 452 (L): CB 40.924 40.924 41.402 -0.478 RESID 452 (L): H 8.732 8.732 8.073 0.659 RESID 453 (T): N 116.076 116.076 116.866 -0.790 RESID 453 (T): C 176.199 176.199 176.662 -0.463 RESID 453 (T): CA 67.919 67.919 67.625 0.294 RESID 453 (T): CB 67.006 67.006 68.616 -1.610 RESID 453 (T): H 8.107 8.107 8.126 -0.019 RESID 454 (I): N 120.174 120.174 121.258 -1.084 RESID 454 (I): C 176.934 176.934 177.328 -0.394 RESID 454 (I): CA 65.145 65.145 65.308 -0.163 RESID 454 (I): CB 36.595 36.595 37.640 -1.045 RESID 454 (I): H 8.050 8.050 8.045 0.005 RESID 455 (A): N 121.197 121.197 122.726 -1.529 RESID 455 (A): C 178.897 178.897 179.665 -0.768 RESID 455 (A): CA 55.346 55.346 55.442 -0.096 RESID 455 (A): CB 17.074 17.074 17.998 -0.924 RESID 455 (A): H 8.255 8.255 7.813 0.442 RESID 456 (V): N 116.760 116.760 118.954 -2.194 RESID 456 (V): C 177.513 177.513 177.938 -0.425 RESID 456 (V): CA 66.494 66.494 66.772 -0.278 RESID 456 (V): CB 30.226 30.226 31.761 -1.535 RESID 456 (V): H 8.215 8.215 7.741 0.474 RESID 457 (L): N 119.491 119.491 119.849 -0.358 RESID 457 (L): C 179.589 179.589 179.155 0.434 RESID 457 (L): CA 58.056 58.056 57.922 0.134 RESID 457 (L): CB 40.414 40.414 41.569 -1.155 RESID 457 (L): H 8.157 8.157 7.508 0.649 RESID 458 (L): N 118.534 118.534 118.989 -0.455 RESID 458 (L): C 178.949 178.949 178.883 0.066 RESID 458 (L): CA 57.395 57.395 57.841 -0.446 RESID 458 (L): CB 40.615 40.615 41.354 -0.739 RESID 458 (L): H 8.562 8.562 8.242 0.320 RESID 459 (A): N 122.364 122.364 122.410 -0.046 RESID 459 (A): C 179.842 179.842 179.819 0.023 RESID 459 (A): CA 55.173 55.173 55.223 -0.050 RESID 459 (A): CB 17.083 17.083 18.203 -1.120 RESID 459 (A): H 8.403 8.403 8.024 0.379 RESID 460 (L): N 118.056 118.056 119.577 -1.521 RESID 460 (L): C 179.308 179.308 179.285 0.023 RESID 460 (L): CA 57.673 57.673 58.257 -0.584 RESID 460 (L): CB 40.414 40.414 41.400 -0.986 RESID 460 (L): H 8.530 8.530 7.812 0.718 RESID 461 (R): N 119.570 119.570 119.562 0.008 RESID 461 (R): C 178.608 178.608 178.823 -0.215 RESID 461 (R): CA 57.818 57.818 59.018 -1.200 RESID 461 (R): CB 28.607 28.607 29.739 -1.133 RESID 461 (R): H 8.051 8.051 7.522 0.529 RESID 462 (F): N 118.758 118.758 120.055 -1.297 RESID 462 (F): C 177.180 177.180 178.336 -1.156 RESID 462 (F): CA 60.701 60.701 61.411 -0.710 RESID 462 (F): CB 38.530 38.530 39.065 -0.535 RESID 462 (F): H 8.463 8.463 7.959 0.504 RESID 463 (C): N 116.550 116.550 118.238 -1.688 RESID 463 (C): C 176.092 176.092 177.038 -0.946 RESID 463 (C): CA 62.129 62.129 64.062 -1.933 RESID 463 (C): CB 26.966 26.966 27.661 -0.695 RESID 463 (C): H 8.317 8.317 8.375 -0.058 RESID 464 (G): N 107.731 107.731 109.231 -1.500 RESID 464 (G): C 174.972 174.972 175.740 -0.768 RESID 464 (G): CA 46.074 46.074 47.032 -0.958 RESID 464 (G): H 8.079 8.079 8.560 -0.481 RESID 465 (I): N 120.035 120.035 120.475 -0.440 RESID 465 (I): C 176.563 176.563 177.351 -0.788 RESID 465 (I): CA 62.500 62.500 63.164 -0.664 RESID 465 (I): CB 37.409 37.409 36.893 0.516 RESID 465 (I): H 7.771 7.771 7.451 0.320 RESID 466 (Y): N 118.754 118.754 118.195 0.559 RESID 466 (Y): C 176.313 176.313 176.829 -0.516 RESID 466 (Y): CA 58.506 58.506 59.587 -1.081 RESID 466 (Y): CB 37.917 37.917 38.628 -0.711 RESID 466 (Y): H 7.830 7.830 7.683 0.147 RESID 467 (G): N 108.001 108.001 103.836 4.165 RESID 467 (G): C 174.271 174.271 174.703 -0.432 RESID 467 (G): CA 45.624 45.624 45.021 0.603 RESID 467 (G): H 7.912 7.912 7.880 0.032 RESID 468 (Y): N 119.906 119.906 121.105 -1.199 RESID 468 (Y): C 175.743 175.743 174.752 0.991 RESID 468 (Y): CA 58.268 58.268 60.903 -2.635 RESID 468 (Y): CB 37.613 37.613 37.960 -0.347 RESID 468 (Y): H 7.891 7.891 8.309 -0.418 RESID 469 (R): N 120.994 120.994 121.146 -0.152 RESID 469 (R): C 175.945 175.945 174.842 1.103 RESID 469 (R): CA 55.536 55.536 55.189 0.347 RESID 469 (R): CB 30.035 30.035 32.016 -1.981 RESID 469 (R): H 7.868 7.868 8.382 -0.514 RESID 470 (L): N 121.404 121.404 126.104 -4.700 RESID 470 (L): C 176.689 176.689 177.285 -0.596 RESID 470 (L): CA 54.908 54.908 54.182 0.726 RESID 470 (L): CB 41.077 41.077 43.113 -2.036 RESID 470 (L): H 7.906 7.906 8.562 -0.656 RESID 471 (R): N 120.513 120.513 122.384 -1.871 RESID 471 (R): C 175.778 175.778 176.848 -1.070 RESID 471 (R): CA 55.358 55.358 57.644 -2.286 RESID 471 (R): CB 29.982 29.982 30.657 -0.675 RESID 471 (R): H 7.902 7.902 8.560 -0.658 RESID 472 (R): N 122.770 122.770 120.780 1.990 RESID 472 (R): C 175.428 175.428 175.731 -0.303 RESID 472 (R): CA 55.596 55.596 55.548 0.048 RESID 472 (R): CB 29.982 29.982 31.248 -1.266 RESID 472 (R): H 8.220 8.220 8.085 0.135 N HA C CA CB H RESID 432 (R): 2.959 ----- -1.292 -2.850 -0.222 0.199 RESID 433 (S): 5.785 ----- 0.467 -0.343 0.298 0.421 RESID 434 (W): 0.305 ----- 0.175 -0.767 0.053 1.373 RESID 435 (D): -2.826 ----- -1.380 -0.120 -3.237 -0.314 RESID 436 (T): -6.403 ----- -0.774 -1.576 -0.461 -0.700 RESID 437 (E): -0.324 ----- 0.113 0.143 -2.757 0.047 RESID 438 (S): -2.987 ----- -0.253 0.357 -0.817 -0.299 RESID 439 (V): -3.136 ----- -0.387 -2.113 -0.150 -0.556 RESID 440 (L): 1.406 ----- ----- 1.948 -10.834 0.296 RESID 442 (M): ----- ----- 0.529 ----- ----- ----- RESID 443 (W): -2.343 ----- ----- -0.807 0.754 0.214 RESID 444 (V): ----- ----- 0.279 1.022 ----- ----- RESID 445 (L): -1.235 ----- 0.113 0.094 -0.991 0.295 RESID 446 (A): -2.271 ----- -0.952 0.072 -1.132 0.252 RESID 447 (L): -2.166 ----- -0.552 0.010 -1.312 0.295 RESID 448 (I): -0.597 ----- -0.667 0.046 -1.228 0.508 RESID 449 (V): -1.163 ----- 0.657 0.098 -0.978 0.717 RESID 450 (I): 2.859 ----- -1.419 2.118 0.286 0.949 RESID 451 (F): 0.159 ----- -0.885 -1.276 -0.160 0.876 RESID 452 (L): -0.642 ----- -0.927 -0.364 -0.478 0.659 RESID 453 (T): -0.790 ----- -0.463 0.294 -1.610 -0.019 RESID 454 (I): -1.084 ----- -0.394 -0.163 -1.045 0.005 RESID 455 (A): -1.529 ----- -0.768 -0.096 -0.924 0.442 RESID 456 (V): -2.194 ----- -0.425 -0.278 -1.535 0.474 RESID 457 (L): -0.358 ----- 0.434 0.134 -1.155 0.649 RESID 458 (L): -0.455 ----- 0.066 -0.446 -0.739 0.320 RESID 459 (A): -0.046 ----- 0.023 -0.050 -1.120 0.379 RESID 460 (L): -1.521 ----- 0.023 -0.584 -0.986 0.718 RESID 461 (R): 0.008 ----- -0.215 -1.200 -1.133 0.529 RESID 462 (F): -1.297 ----- -1.156 -0.710 -0.535 0.504 RESID 463 (C): -1.688 ----- -0.946 -1.933 -0.695 -0.058 RESID 464 (G): -1.500 ----- -0.768 -0.958 ----- -0.481 RESID 465 (I): -0.440 ----- -0.788 -0.664 0.516 0.320 RESID 466 (Y): 0.559 ----- -0.516 -1.081 -0.711 0.147 RESID 467 (G): 4.165 ----- -0.432 0.603 ----- 0.032 RESID 468 (Y): -1.199 ----- 0.991 -2.635 -0.347 -0.418 RESID 469 (R): -0.152 ----- 1.103 0.347 -1.981 -0.514 RESID 470 (L): -4.700 ----- -0.596 0.726 -2.036 -0.656 RESID 471 (R): -1.871 ----- -1.070 -2.286 -0.675 -0.658 RESID 472 (R): 1.990 ----- -0.303 0.048 -1.266 0.135 DATA CS_STAT_INFO N RMS: 2.313 ppm Count: 39 Average Difference: 0.722 +/- 2.226 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.741 ppm Count: 39 Average Difference: 0.375 +/- 0.648 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 40 Average Difference: 0.435 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 2.130 ppm Count: 37 Average Difference: 1.120 +/- 1.837 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 39 Average Difference: -0.185 +/- 0.482 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 121.712 -0.240 RESID 431 (K): C 176.470 176.470 176.149 0.321 RESID 431 (K): CA 56.046 56.046 55.219 0.827 RESID 431 (K): CB 32.213 32.213 33.418 -1.205 RESID 431 (K): H 8.503 8.503 7.973 0.530 RESID 432 (R): N 122.845 122.845 122.383 0.462 RESID 432 (R): C 176.155 176.155 176.017 0.138 RESID 432 (R): CA 55.385 55.385 56.010 -0.625 RESID 432 (R): CB 29.615 29.615 30.707 -1.093 RESID 432 (R): H 8.403 8.403 8.341 0.062 RESID 433 (S): N 117.709 117.709 116.943 0.766 RESID 433 (S): C 174.350 174.350 173.564 0.786 RESID 433 (S): CA 57.970 57.970 57.882 0.088 RESID 433 (S): CB 63.389 63.389 63.909 -0.520 RESID 433 (S): H 8.219 8.219 8.272 -0.053 RESID 434 (W): N 122.436 122.436 121.152 1.284 RESID 434 (W): C 175.682 175.682 175.878 -0.196 RESID 434 (W): CA 56.945 56.945 56.727 0.218 RESID 434 (W): CB 28.749 28.749 30.687 -1.938 RESID 434 (W): H 8.143 8.143 8.180 -0.037 RESID 435 (D): N 119.681 119.681 123.556 -3.875 RESID 435 (D): C 175.734 175.734 177.053 -1.319 RESID 435 (D): CA 53.097 53.097 53.559 -0.462 RESID 435 (D): CB 38.446 38.446 41.937 -3.491 RESID 435 (D): H 8.107 8.107 8.676 -0.569 RESID 436 (T): N 113.878 113.878 116.374 -2.496 RESID 436 (T): C 174.841 174.841 175.360 -0.519 RESID 436 (T): CA 62.342 62.342 63.197 -0.855 RESID 436 (T): CB 68.789 68.789 69.319 -0.530 RESID 436 (T): H 7.890 7.890 8.457 -0.567 RESID 437 (E): N 121.040 121.040 122.128 -1.088 RESID 437 (E): C 176.085 176.085 174.811 1.274 RESID 437 (E): CA 56.271 56.271 55.176 1.095 RESID 437 (E): CB 27.760 27.760 30.749 -2.989 RESID 437 (E): H 8.178 8.178 8.162 0.016 RESID 438 (S): N 115.041 115.041 120.884 -5.843 RESID 438 (S): C 174.622 174.622 176.048 -1.426 RESID 438 (S): CA 58.337 58.337 57.976 0.361 RESID 438 (S): CB 63.257 63.257 64.184 -0.927 RESID 438 (S): H 8.014 8.014 8.027 -0.013 RESID 439 (V): N 119.164 119.164 122.040 -2.876 RESID 439 (V): C 175.866 175.866 176.139 -0.273 RESID 439 (V): CA 62.223 62.223 64.518 -2.295 RESID 439 (V): CB 31.602 31.602 31.884 -0.283 RESID 439 (V): H 7.867 7.867 8.339 -0.472 RESID 440 (L): N 122.292 122.292 122.245 0.047 RESID 440 (L): CA 54.619 54.619 54.463 0.156 RESID 440 (L): CB 31.602 31.602 41.593 -9.991 RESID 440 (L): H 7.951 7.951 7.905 0.046 RESID 442 (M): C 178.354 178.354 178.046 0.308 RESID 443 (W): N 117.586 117.586 118.425 -0.839 RESID 443 (W): CA 59.593 59.593 59.551 0.042 RESID 443 (W): CB 28.461 28.461 28.149 0.312 RESID 443 (W): H 8.163 8.163 7.840 0.323 RESID 444 (V): C 177.425 177.425 178.156 -0.731 RESID 444 (V): CA 65.850 65.850 66.180 -0.330 RESID 445 (L): N 119.396 119.396 119.620 -0.224 RESID 445 (L): C 178.275 178.275 178.825 -0.550 RESID 445 (L): CA 57.792 57.792 57.900 -0.108 RESID 445 (L): CB 40.192 40.192 41.203 -1.011 RESID 445 (L): H 7.598 7.598 7.550 0.048 RESID 446 (A): N 119.287 119.287 122.126 -2.839 RESID 446 (A): C 178.827 178.827 179.677 -0.850 RESID 446 (A): CA 55.134 55.134 55.105 0.029 RESID 446 (A): CB 17.032 17.032 18.271 -1.239 RESID 446 (A): H 8.360 8.360 7.718 0.642 RESID 447 (L): N 117.101 117.101 119.711 -2.610 RESID 447 (L): C 178.564 178.564 178.961 -0.397 RESID 447 (L): CA 57.818 57.818 58.275 -0.457 RESID 447 (L): CB 40.615 40.615 41.926 -1.311 RESID 447 (L): H 7.906 7.906 7.769 0.137 RESID 448 (I): N 118.874 118.874 119.584 -0.710 RESID 448 (I): C 177.504 177.504 178.024 -0.520 RESID 448 (I): CA 65.667 65.667 65.657 0.010 RESID 448 (I): CB 36.492 36.492 37.635 -1.143 RESID 448 (I): H 8.206 8.206 7.499 0.707 RESID 449 (V): N 118.932 118.932 120.051 -1.119 RESID 449 (V): C 179.107 179.107 178.130 0.977 RESID 449 (V): CA 66.917 66.917 66.749 0.168 RESID 449 (V): CB 30.226 30.226 31.058 -0.832 RESID 449 (V): H 8.271 8.271 7.618 0.653 RESID 450 (I): N 123.013 123.013 120.301 2.712 RESID 450 (I): C 177.092 177.092 178.122 -1.030 RESID 450 (I): CA 65.594 65.594 64.008 1.586 RESID 450 (I): CB 36.594 36.594 36.547 0.047 RESID 450 (I): H 8.603 8.603 7.517 1.086 RESID 451 (F): N 119.352 119.352 119.341 0.011 RESID 451 (F): C 177.408 177.408 178.325 -0.917 RESID 451 (F): CA 61.389 61.389 62.694 -1.305 RESID 451 (F): CB 37.970 37.970 38.104 -0.134 RESID 451 (F): H 8.630 8.630 7.848 0.782 RESID 452 (L): N 118.462 118.462 119.295 -0.833 RESID 452 (L): C 177.959 177.959 179.190 -1.231 RESID 452 (L): CA 57.606 57.606 58.242 -0.636 RESID 452 (L): CB 40.924 40.924 41.531 -0.607 RESID 452 (L): H 8.732 8.732 8.381 0.351 RESID 453 (T): N 116.076 116.076 116.922 -0.846 RESID 453 (T): C 176.199 176.199 176.930 -0.731 RESID 453 (T): CA 67.919 67.919 67.458 0.461 RESID 453 (T): CB 67.006 67.006 68.708 -1.702 RESID 453 (T): H 8.107 8.107 8.229 -0.122 RESID 454 (I): N 120.174 120.174 121.322 -1.148 RESID 454 (I): C 176.934 176.934 177.523 -0.589 RESID 454 (I): CA 65.145 65.145 65.258 -0.113 RESID 454 (I): CB 36.595 36.595 37.595 -1.000 RESID 454 (I): H 8.050 8.050 8.317 -0.267 RESID 455 (A): N 121.197 121.197 122.832 -1.635 RESID 455 (A): C 178.897 178.897 179.651 -0.754 RESID 455 (A): CA 55.346 55.346 55.483 -0.137 RESID 455 (A): CB 17.074 17.074 18.152 -1.078 RESID 455 (A): H 8.255 8.255 7.973 0.282 RESID 456 (V): N 116.760 116.760 119.341 -2.581 RESID 456 (V): C 177.513 177.513 177.928 -0.415 RESID 456 (V): CA 66.494 66.494 66.421 0.073 RESID 456 (V): CB 30.226 30.226 31.471 -1.245 RESID 456 (V): H 8.215 8.215 7.992 0.223 RESID 457 (L): N 119.491 119.491 119.678 -0.187 RESID 457 (L): C 179.589 179.589 179.173 0.416 RESID 457 (L): CA 58.056 58.056 58.082 -0.026 RESID 457 (L): CB 40.414 40.414 41.565 -1.151 RESID 457 (L): H 8.157 8.157 7.589 0.568 RESID 458 (L): N 118.534 118.534 119.053 -0.519 RESID 458 (L): C 178.949 178.949 178.921 0.028 RESID 458 (L): CA 57.395 57.395 57.856 -0.461 RESID 458 (L): CB 40.615 40.615 41.360 -0.745 RESID 458 (L): H 8.562 8.562 8.071 0.491 RESID 459 (A): N 122.364 122.364 122.854 -0.490 RESID 459 (A): C 179.842 179.842 179.853 -0.011 RESID 459 (A): CA 55.173 55.173 55.367 -0.194 RESID 459 (A): CB 17.083 17.083 18.169 -1.086 RESID 459 (A): H 8.403 8.403 8.263 0.140 RESID 460 (L): N 118.056 118.056 119.646 -1.590 RESID 460 (L): C 179.308 179.308 179.484 -0.176 RESID 460 (L): CA 57.673 57.673 57.941 -0.269 RESID 460 (L): CB 40.414 40.414 40.789 -0.376 RESID 460 (L): H 8.530 8.530 7.859 0.671 RESID 461 (R): N 119.570 119.570 119.438 0.132 RESID 461 (R): C 178.608 178.608 178.543 0.065 RESID 461 (R): CA 57.818 57.818 59.079 -1.261 RESID 461 (R): CB 28.607 28.607 29.986 -1.379 RESID 461 (R): H 8.051 8.051 7.701 0.350 RESID 462 (F): N 118.758 118.758 121.242 -2.484 RESID 462 (F): C 177.180 177.180 177.711 -0.531 RESID 462 (F): CA 60.701 60.701 61.330 -0.629 RESID 462 (F): CB 38.530 38.530 39.322 -0.792 RESID 462 (F): H 8.463 8.463 8.556 -0.093 RESID 463 (C): N 116.550 116.550 116.837 -0.287 RESID 463 (C): C 176.092 176.092 177.341 -1.249 RESID 463 (C): CA 62.129 62.129 60.767 1.362 RESID 463 (C): CB 26.966 26.966 27.815 -0.849 RESID 463 (C): H 8.317 8.317 9.023 -0.706 RESID 464 (G): N 107.731 107.731 110.781 -3.050 RESID 464 (G): C 174.972 174.972 175.935 -0.963 RESID 464 (G): CA 46.074 46.074 47.110 -1.036 RESID 464 (G): H 8.079 8.079 8.282 -0.203 RESID 465 (I): N 120.035 120.035 121.092 -1.057 RESID 465 (I): C 176.563 176.563 177.786 -1.223 RESID 465 (I): CA 62.500 62.500 64.018 -1.518 RESID 465 (I): CB 37.409 37.409 38.029 -0.620 RESID 465 (I): H 7.771 7.771 7.396 0.375 RESID 466 (Y): N 118.754 118.754 117.091 1.663 RESID 466 (Y): C 176.313 176.313 176.743 -0.430 RESID 466 (Y): CA 58.506 58.506 59.364 -0.858 RESID 466 (Y): CB 37.917 37.917 38.817 -0.900 RESID 466 (Y): H 7.830 7.830 7.549 0.281 RESID 467 (G): N 108.001 108.001 106.297 1.704 RESID 467 (G): C 174.271 174.271 174.862 -0.591 RESID 467 (G): CA 45.624 45.624 45.368 0.256 RESID 467 (G): H 7.912 7.912 7.890 0.022 RESID 468 (Y): N 119.906 119.906 121.563 -1.657 RESID 468 (Y): C 175.743 175.743 176.594 -0.851 RESID 468 (Y): CA 58.268 58.268 62.431 -4.163 RESID 468 (Y): CB 37.613 37.613 38.838 -1.225 RESID 468 (Y): H 7.891 7.891 8.330 -0.439 RESID 469 (R): N 120.994 120.994 117.921 3.073 RESID 469 (R): C 175.945 175.945 178.294 -2.349 RESID 469 (R): CA 55.536 55.536 59.211 -3.675 RESID 469 (R): CB 30.035 30.035 29.526 0.509 RESID 469 (R): H 7.868 7.868 8.510 -0.642 RESID 470 (L): N 121.404 121.404 119.776 1.628 RESID 470 (L): C 176.689 176.689 178.179 -1.490 RESID 470 (L): CA 54.908 54.908 57.711 -2.803 RESID 470 (L): CB 41.077 41.077 41.673 -0.596 RESID 470 (L): H 7.906 7.906 7.744 0.162 RESID 471 (R): N 120.513 120.513 119.076 1.437 RESID 471 (R): C 175.778 175.778 178.142 -2.364 RESID 471 (R): CA 55.358 55.358 58.347 -2.989 RESID 471 (R): CB 29.982 29.982 30.228 -0.246 RESID 471 (R): H 7.902 7.902 8.204 -0.302 RESID 472 (R): N 122.770 122.770 118.453 4.317 RESID 472 (R): C 175.428 175.428 176.880 -1.452 RESID 472 (R): CA 55.596 55.596 58.093 -2.497 RESID 472 (R): CB 29.982 29.982 30.591 -0.609 RESID 472 (R): H 8.220 8.220 7.589 0.631 N HA C CA CB H RESID 432 (R): 0.462 ----- 0.138 -0.625 -1.093 0.062 RESID 433 (S): 0.766 ----- 0.786 0.088 -0.520 -0.053 RESID 434 (W): 1.284 ----- -0.196 0.218 -1.938 -0.037 RESID 435 (D): -3.875 ----- -1.319 -0.462 -3.491 -0.569 RESID 436 (T): -2.496 ----- -0.519 -0.855 -0.530 -0.567 RESID 437 (E): -1.088 ----- 1.274 1.095 -2.989 0.016 RESID 438 (S): -5.843 ----- -1.426 0.361 -0.927 -0.013 RESID 439 (V): -2.876 ----- -0.273 -2.295 -0.283 -0.472 RESID 440 (L): 0.047 ----- ----- 0.156 -9.991 0.046 RESID 442 (M): ----- ----- 0.308 ----- ----- ----- RESID 443 (W): -0.839 ----- ----- 0.042 0.312 0.323 RESID 444 (V): ----- ----- -0.731 -0.330 ----- ----- RESID 445 (L): -0.224 ----- -0.550 -0.108 -1.011 0.048 RESID 446 (A): -2.839 ----- -0.850 0.029 -1.239 0.642 RESID 447 (L): -2.610 ----- -0.397 -0.457 -1.311 0.137 RESID 448 (I): -0.710 ----- -0.520 0.010 -1.143 0.707 RESID 449 (V): -1.119 ----- 0.977 0.168 -0.832 0.653 RESID 450 (I): 2.712 ----- -1.030 1.586 0.047 1.086 RESID 451 (F): 0.011 ----- -0.917 -1.305 -0.134 0.782 RESID 452 (L): -0.833 ----- -1.231 -0.636 -0.607 0.351 RESID 453 (T): -0.846 ----- -0.731 0.461 -1.702 -0.122 RESID 454 (I): -1.148 ----- -0.589 -0.113 -1.000 -0.267 RESID 455 (A): -1.635 ----- -0.754 -0.137 -1.078 0.282 RESID 456 (V): -2.581 ----- -0.415 0.073 -1.245 0.223 RESID 457 (L): -0.187 ----- 0.416 -0.026 -1.151 0.568 RESID 458 (L): -0.519 ----- 0.028 -0.461 -0.745 0.491 RESID 459 (A): -0.490 ----- -0.011 -0.194 -1.086 0.140 RESID 460 (L): -1.590 ----- -0.176 -0.269 -0.376 0.671 RESID 461 (R): 0.132 ----- 0.065 -1.261 -1.379 0.350 RESID 462 (F): -2.484 ----- -0.531 -0.629 -0.792 -0.093 RESID 463 (C): -0.287 ----- -1.249 1.362 -0.849 -0.706 RESID 464 (G): -3.050 ----- -0.963 -1.036 ----- -0.203 RESID 465 (I): -1.057 ----- -1.223 -1.518 -0.620 0.375 RESID 466 (Y): 1.663 ----- -0.430 -0.858 -0.900 0.281 RESID 467 (G): 1.704 ----- -0.591 0.256 ----- 0.022 RESID 468 (Y): -1.657 ----- -0.851 -4.163 -1.225 -0.439 RESID 469 (R): 3.073 ----- -2.349 -3.675 0.509 -0.642 RESID 470 (L): 1.628 ----- -1.490 -2.803 -0.596 0.162 RESID 471 (R): 1.437 ----- -2.364 -2.989 -0.246 -0.302 RESID 472 (R): 4.317 ----- -1.452 -2.497 -0.609 0.631 DATA CS_STAT_INFO N RMS: 2.058 ppm Count: 39 Average Difference: 0.612 +/- 1.990 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 39 Average Difference: 0.559 +/- 0.787 ppm DATA CS_STAT_INFO CA RMS: 1.380 ppm Count: 40 Average Difference: 0.574 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 2.029 ppm Count: 37 Average Difference: 1.188 +/- 1.668 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 39 Average Difference: -0.131 +/- 0.433 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 121.136 0.336 RESID 431 (K): C 176.470 176.470 178.275 -1.805 RESID 431 (K): CA 56.046 56.046 58.410 -2.364 RESID 431 (K): CB 32.213 32.213 32.650 -0.437 RESID 431 (K): H 8.503 8.503 8.540 -0.037 RESID 432 (R): N 122.845 122.845 117.794 5.051 RESID 432 (R): C 176.155 176.155 177.527 -1.372 RESID 432 (R): CA 55.385 55.385 59.112 -3.727 RESID 432 (R): CB 29.615 29.615 29.998 -0.383 RESID 432 (R): H 8.403 8.403 8.434 -0.031 RESID 433 (S): N 117.709 117.709 113.621 4.088 RESID 433 (S): C 174.350 174.350 174.901 -0.551 RESID 433 (S): CA 57.970 57.970 61.300 -3.330 RESID 433 (S): CB 63.389 63.389 62.772 0.617 RESID 433 (S): H 8.219 8.219 8.007 0.212 RESID 434 (W): N 122.436 122.436 121.545 0.891 RESID 434 (W): C 175.682 175.682 175.986 -0.304 RESID 434 (W): CA 56.945 56.945 57.968 -1.024 RESID 434 (W): CB 28.749 28.749 30.193 -1.444 RESID 434 (W): H 8.143 8.143 7.689 0.454 RESID 435 (D): N 119.681 119.681 119.251 0.430 RESID 435 (D): C 175.734 175.734 175.461 0.273 RESID 435 (D): CA 53.097 53.097 53.578 -0.481 RESID 435 (D): CB 38.446 38.446 41.119 -2.673 RESID 435 (D): H 8.107 8.107 7.746 0.361 RESID 436 (T): N 113.878 113.878 120.500 -6.622 RESID 436 (T): C 174.841 174.841 173.836 1.005 RESID 436 (T): CA 62.342 62.342 61.931 0.411 RESID 436 (T): CB 68.789 68.789 70.211 -1.422 RESID 436 (T): H 7.890 7.890 8.154 -0.264 RESID 437 (E): N 121.040 121.040 125.959 -4.919 RESID 437 (E): C 176.085 176.085 176.130 -0.045 RESID 437 (E): CA 56.271 56.271 57.918 -1.647 RESID 437 (E): CB 27.760 27.760 29.771 -2.011 RESID 437 (E): H 8.178 8.178 8.726 -0.548 RESID 438 (S): N 115.041 115.041 116.883 -1.842 RESID 438 (S): C 174.622 174.622 176.097 -1.475 RESID 438 (S): CA 58.337 58.337 60.977 -2.640 RESID 438 (S): CB 63.257 63.257 63.311 -0.054 RESID 438 (S): H 8.014 8.014 8.443 -0.429 RESID 439 (V): N 119.164 119.164 120.876 -1.712 RESID 439 (V): C 175.866 175.866 175.617 0.249 RESID 439 (V): CA 62.223 62.223 64.522 -2.299 RESID 439 (V): CB 31.602 31.602 32.194 -0.592 RESID 439 (V): H 7.867 7.867 7.555 0.312 RESID 440 (L): N 122.292 122.292 118.975 3.317 RESID 440 (L): CA 54.619 54.619 52.196 2.423 RESID 440 (L): CB 31.602 31.602 42.743 -11.141 RESID 440 (L): H 7.951 7.951 7.607 0.344 RESID 442 (M): C 178.354 178.354 178.345 0.009 RESID 443 (W): N 117.586 117.586 117.364 0.222 RESID 443 (W): CA 59.593 59.593 59.334 0.259 RESID 443 (W): CB 28.461 28.461 27.929 0.532 RESID 443 (W): H 8.163 8.163 8.131 0.032 RESID 444 (V): C 177.425 177.425 177.973 -0.548 RESID 444 (V): CA 65.850 65.850 65.623 0.227 RESID 445 (L): N 119.396 119.396 119.184 0.212 RESID 445 (L): C 178.275 178.275 178.611 -0.336 RESID 445 (L): CA 57.792 57.792 57.701 0.091 RESID 445 (L): CB 40.192 40.192 41.332 -1.140 RESID 445 (L): H 7.598 7.598 7.169 0.429 RESID 446 (A): N 119.287 119.287 122.186 -2.899 RESID 446 (A): C 178.827 178.827 179.877 -1.050 RESID 446 (A): CA 55.134 55.134 55.138 -0.004 RESID 446 (A): CB 17.032 17.032 18.263 -1.231 RESID 446 (A): H 8.360 8.360 7.609 0.751 RESID 447 (L): N 117.101 117.101 119.307 -2.206 RESID 447 (L): C 178.564 178.564 179.223 -0.659 RESID 447 (L): CA 57.818 57.818 58.121 -0.303 RESID 447 (L): CB 40.615 40.615 41.416 -0.801 RESID 447 (L): H 7.906 7.906 7.851 0.055 RESID 448 (I): N 118.874 118.874 119.584 -0.710 RESID 448 (I): C 177.504 177.504 178.305 -0.801 RESID 448 (I): CA 65.667 65.667 65.975 -0.308 RESID 448 (I): CB 36.492 36.492 37.914 -1.422 RESID 448 (I): H 8.206 8.206 7.710 0.496 RESID 449 (V): N 118.932 118.932 120.033 -1.101 RESID 449 (V): C 179.107 179.107 177.935 1.172 RESID 449 (V): CA 66.917 66.917 66.992 -0.075 RESID 449 (V): CB 30.226 30.226 31.760 -1.534 RESID 449 (V): H 8.271 8.271 7.536 0.735 RESID 450 (I): N 123.013 123.013 120.209 2.804 RESID 450 (I): C 177.092 177.092 178.110 -1.018 RESID 450 (I): CA 65.594 65.594 65.144 0.450 RESID 450 (I): CB 36.594 36.594 37.764 -1.171 RESID 450 (I): H 8.603 8.603 7.500 1.103 RESID 451 (F): N 119.352 119.352 118.533 0.819 RESID 451 (F): C 177.408 177.408 178.089 -0.681 RESID 451 (F): CA 61.389 61.389 62.403 -1.014 RESID 451 (F): CB 37.970 37.970 38.243 -0.273 RESID 451 (F): H 8.630 8.630 7.780 0.850 RESID 452 (L): N 118.462 118.462 119.870 -1.408 RESID 452 (L): C 177.959 177.959 178.650 -0.691 RESID 452 (L): CA 57.606 57.606 58.288 -0.682 RESID 452 (L): CB 40.924 40.924 41.628 -0.704 RESID 452 (L): H 8.732 8.732 7.930 0.802 RESID 453 (T): N 116.076 116.076 116.784 -0.708 RESID 453 (T): C 176.199 176.199 177.143 -0.944 RESID 453 (T): CA 67.919 67.919 67.115 0.804 RESID 453 (T): CB 67.006 67.006 68.402 -1.396 RESID 453 (T): H 8.107 8.107 8.223 -0.116 RESID 454 (I): N 120.174 120.174 121.418 -1.244 RESID 454 (I): C 176.934 176.934 177.418 -0.484 RESID 454 (I): CA 65.145 65.145 65.319 -0.174 RESID 454 (I): CB 36.595 36.595 37.417 -0.822 RESID 454 (I): H 8.050 8.050 8.440 -0.390 RESID 455 (A): N 121.197 121.197 122.781 -1.584 RESID 455 (A): C 178.897 178.897 179.639 -0.742 RESID 455 (A): CA 55.346 55.346 55.468 -0.121 RESID 455 (A): CB 17.074 17.074 17.952 -0.878 RESID 455 (A): H 8.255 8.255 7.817 0.438 RESID 456 (V): N 116.760 116.760 119.019 -2.259 RESID 456 (V): C 177.513 177.513 177.970 -0.457 RESID 456 (V): CA 66.494 66.494 66.847 -0.353 RESID 456 (V): CB 30.226 30.226 31.782 -1.556 RESID 456 (V): H 8.215 8.215 7.576 0.639 RESID 457 (L): N 119.491 119.491 119.995 -0.504 RESID 457 (L): C 179.589 179.589 179.177 0.412 RESID 457 (L): CA 58.056 58.056 58.013 0.043 RESID 457 (L): CB 40.414 40.414 41.593 -1.179 RESID 457 (L): H 8.157 8.157 7.542 0.615 RESID 458 (L): N 118.534 118.534 119.017 -0.483 RESID 458 (L): C 178.949 178.949 178.933 0.016 RESID 458 (L): CA 57.395 57.395 57.879 -0.484 RESID 458 (L): CB 40.615 40.615 41.395 -0.780 RESID 458 (L): H 8.562 8.562 8.352 0.210 RESID 459 (A): N 122.364 122.364 122.253 0.111 RESID 459 (A): C 179.842 179.842 179.853 -0.011 RESID 459 (A): CA 55.173 55.173 55.170 0.003 RESID 459 (A): CB 17.083 17.083 18.143 -1.060 RESID 459 (A): H 8.403 8.403 8.101 0.302 RESID 460 (L): N 118.056 118.056 119.087 -1.031 RESID 460 (L): C 179.308 179.308 179.290 0.018 RESID 460 (L): CA 57.673 57.673 57.674 -0.001 RESID 460 (L): CB 40.414 40.414 41.647 -1.233 RESID 460 (L): H 8.530 8.530 7.994 0.536 RESID 461 (R): N 119.570 119.570 119.467 0.103 RESID 461 (R): C 178.608 178.608 178.666 -0.058 RESID 461 (R): CA 57.818 57.818 59.016 -1.198 RESID 461 (R): CB 28.607 28.607 29.688 -1.081 RESID 461 (R): H 8.051 8.051 7.635 0.416 RESID 462 (F): N 118.758 118.758 119.882 -1.124 RESID 462 (F): C 177.180 177.180 178.169 -0.989 RESID 462 (F): CA 60.701 60.701 61.305 -0.604 RESID 462 (F): CB 38.530 38.530 39.038 -0.508 RESID 462 (F): H 8.463 8.463 7.882 0.581 RESID 463 (C): N 116.550 116.550 118.091 -1.541 RESID 463 (C): C 176.092 176.092 176.628 -0.536 RESID 463 (C): CA 62.129 62.129 63.866 -1.737 RESID 463 (C): CB 26.966 26.966 27.377 -0.411 RESID 463 (C): H 8.317 8.317 8.157 0.160 RESID 464 (G): N 107.731 107.731 108.668 -0.937 RESID 464 (G): C 174.972 174.972 175.172 -0.200 RESID 464 (G): CA 46.074 46.074 46.534 -0.460 RESID 464 (G): H 8.079 8.079 8.181 -0.102 RESID 465 (I): N 120.035 120.035 120.392 -0.357 RESID 465 (I): C 176.563 176.563 177.048 -0.485 RESID 465 (I): CA 62.500 62.500 63.820 -1.320 RESID 465 (I): CB 37.409 37.409 37.755 -0.346 RESID 465 (I): H 7.771 7.771 7.264 0.507 RESID 466 (Y): N 118.754 118.754 117.185 1.569 RESID 466 (Y): C 176.313 176.313 176.603 -0.290 RESID 466 (Y): CA 58.506 58.506 59.554 -1.048 RESID 466 (Y): CB 37.917 37.917 38.538 -0.621 RESID 466 (Y): H 7.830 7.830 7.463 0.367 RESID 467 (G): N 108.001 108.001 105.155 2.846 RESID 467 (G): C 174.271 174.271 174.586 -0.315 RESID 467 (G): CA 45.624 45.624 44.905 0.719 RESID 467 (G): H 7.912 7.912 7.326 0.586 RESID 468 (Y): N 119.906 119.906 117.118 2.788 RESID 468 (Y): C 175.743 175.743 175.399 0.344 RESID 468 (Y): CA 58.268 58.268 58.514 -0.246 RESID 468 (Y): CB 37.613 37.613 37.121 0.492 RESID 468 (Y): H 7.891 7.891 7.649 0.242 RESID 469 (R): N 120.994 120.994 121.392 -0.398 RESID 469 (R): C 175.945 175.945 176.571 -0.626 RESID 469 (R): CA 55.536 55.536 57.738 -2.202 RESID 469 (R): CB 30.035 30.035 30.583 -0.548 RESID 469 (R): H 7.868 7.868 8.341 -0.473 RESID 470 (L): N 121.404 121.404 121.061 0.343 RESID 470 (L): C 176.689 176.689 176.527 0.162 RESID 470 (L): CA 54.908 54.908 55.159 -0.251 RESID 470 (L): CB 41.077 41.077 42.112 -1.035 RESID 470 (L): H 7.906 7.906 7.911 -0.005 RESID 471 (R): N 120.513 120.513 123.399 -2.886 RESID 471 (R): C 175.778 175.778 174.759 1.019 RESID 471 (R): CA 55.358 55.358 54.772 0.586 RESID 471 (R): CB 29.982 29.982 32.644 -2.662 RESID 471 (R): H 7.902 7.902 8.404 -0.502 RESID 472 (R): N 122.770 122.770 121.953 0.817 RESID 472 (R): C 175.428 175.428 175.789 -0.361 RESID 472 (R): CA 55.596 55.596 55.575 0.021 RESID 472 (R): CB 29.982 29.982 31.986 -2.004 RESID 472 (R): H 8.220 8.220 8.701 -0.481 N HA C CA CB H RESID 432 (R): 5.051 ----- -1.372 -3.727 -0.383 -0.031 RESID 433 (S): 4.088 ----- -0.551 -3.330 0.617 0.212 RESID 434 (W): 0.891 ----- -0.304 -1.024 -1.444 0.454 RESID 435 (D): 0.430 ----- 0.273 -0.481 -2.673 0.361 RESID 436 (T): -6.622 ----- 1.005 0.411 -1.422 -0.264 RESID 437 (E): -4.919 ----- -0.045 -1.647 -2.011 -0.548 RESID 438 (S): -1.842 ----- -1.475 -2.640 -0.054 -0.429 RESID 439 (V): -1.712 ----- 0.249 -2.299 -0.592 0.312 RESID 440 (L): 3.317 ----- ----- 2.423 -11.141 0.344 RESID 442 (M): ----- ----- 0.009 ----- ----- ----- RESID 443 (W): 0.222 ----- ----- 0.259 0.532 0.032 RESID 444 (V): ----- ----- -0.548 0.227 ----- ----- RESID 445 (L): 0.212 ----- -0.336 0.091 -1.140 0.429 RESID 446 (A): -2.899 ----- -1.050 -0.004 -1.231 0.751 RESID 447 (L): -2.206 ----- -0.659 -0.303 -0.801 0.055 RESID 448 (I): -0.710 ----- -0.801 -0.308 -1.422 0.496 RESID 449 (V): -1.101 ----- 1.172 -0.075 -1.534 0.735 RESID 450 (I): 2.804 ----- -1.018 0.450 -1.171 1.103 RESID 451 (F): 0.819 ----- -0.681 -1.014 -0.273 0.850 RESID 452 (L): -1.408 ----- -0.691 -0.682 -0.704 0.802 RESID 453 (T): -0.708 ----- -0.944 0.804 -1.396 -0.116 RESID 454 (I): -1.244 ----- -0.484 -0.174 -0.822 -0.390 RESID 455 (A): -1.584 ----- -0.742 -0.121 -0.878 0.438 RESID 456 (V): -2.259 ----- -0.457 -0.353 -1.556 0.639 RESID 457 (L): -0.504 ----- 0.412 0.043 -1.179 0.615 RESID 458 (L): -0.483 ----- 0.016 -0.484 -0.780 0.210 RESID 459 (A): 0.111 ----- -0.011 0.003 -1.060 0.302 RESID 460 (L): -1.031 ----- 0.018 -0.001 -1.233 0.536 RESID 461 (R): 0.103 ----- -0.058 -1.198 -1.081 0.416 RESID 462 (F): -1.124 ----- -0.989 -0.604 -0.508 0.581 RESID 463 (C): -1.541 ----- -0.536 -1.737 -0.411 0.160 RESID 464 (G): -0.937 ----- -0.200 -0.460 ----- -0.102 RESID 465 (I): -0.357 ----- -0.485 -1.320 -0.346 0.507 RESID 466 (Y): 1.569 ----- -0.290 -1.048 -0.621 0.367 RESID 467 (G): 2.846 ----- -0.315 0.719 ----- 0.586 RESID 468 (Y): 2.788 ----- 0.344 -0.246 0.492 0.242 RESID 469 (R): -0.398 ----- -0.626 -2.202 -0.548 -0.473 RESID 470 (L): 0.343 ----- 0.162 -0.251 -1.035 -0.005 RESID 471 (R): -2.886 ----- 1.019 0.586 -2.662 -0.502 RESID 472 (R): 0.817 ----- -0.361 0.021 -2.004 -0.481 DATA CS_STAT_INFO N RMS: 2.252 ppm Count: 39 Average Difference: 0.301 +/- 2.261 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.721 ppm Count: 39 Average Difference: 0.337 +/- 0.646 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 40 Average Difference: 0.601 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 2.180 ppm Count: 37 Average Difference: 1.214 +/- 1.836 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 39 Average Difference: -0.235 +/- 0.421 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 122.779 -1.307 RESID 431 (K): C 176.470 176.470 176.049 0.421 RESID 431 (K): CA 56.046 56.046 55.776 0.270 RESID 431 (K): CB 32.213 32.213 34.254 -2.041 RESID 431 (K): H 8.503 8.503 8.305 0.198 RESID 432 (R): N 122.845 122.845 122.346 0.499 RESID 432 (R): C 176.155 176.155 177.599 -1.444 RESID 432 (R): CA 55.385 55.385 55.969 -0.584 RESID 432 (R): CB 29.615 29.615 31.269 -1.654 RESID 432 (R): H 8.403 8.403 8.635 -0.232 RESID 433 (S): N 117.709 117.709 118.395 -0.686 RESID 433 (S): C 174.350 174.350 176.183 -1.833 RESID 433 (S): CA 57.970 57.970 61.303 -3.333 RESID 433 (S): CB 63.389 63.389 63.219 0.170 RESID 433 (S): H 8.219 8.219 8.767 -0.548 RESID 434 (W): N 122.436 122.436 119.387 3.049 RESID 434 (W): C 175.682 175.682 177.057 -1.375 RESID 434 (W): CA 56.945 56.945 59.170 -2.225 RESID 434 (W): CB 28.749 28.749 28.802 -0.053 RESID 434 (W): H 8.143 8.143 8.039 0.104 RESID 435 (D): N 119.681 119.681 116.688 2.993 RESID 435 (D): C 175.734 175.734 176.972 -1.238 RESID 435 (D): CA 53.097 53.097 55.294 -2.197 RESID 435 (D): CB 38.446 38.446 41.144 -2.698 RESID 435 (D): H 8.107 8.107 7.855 0.252 RESID 436 (T): N 113.878 113.878 111.060 2.818 RESID 436 (T): C 174.841 174.841 173.003 1.838 RESID 436 (T): CA 62.342 62.342 60.596 1.746 RESID 436 (T): CB 68.789 68.789 71.847 -3.058 RESID 436 (T): H 7.890 7.890 7.667 0.223 RESID 437 (E): N 121.040 121.040 121.599 -0.559 RESID 437 (E): C 176.085 176.085 176.312 -0.227 RESID 437 (E): CA 56.271 56.271 55.535 0.736 RESID 437 (E): CB 27.760 27.760 30.994 -3.234 RESID 437 (E): H 8.178 8.178 8.513 -0.335 RESID 438 (S): N 115.041 115.041 119.232 -4.191 RESID 438 (S): C 174.622 174.622 175.966 -1.344 RESID 438 (S): CA 58.337 58.337 57.653 0.684 RESID 438 (S): CB 63.257 63.257 64.047 -0.790 RESID 438 (S): H 8.014 8.014 8.409 -0.395 RESID 439 (V): N 119.164 119.164 123.077 -3.913 RESID 439 (V): C 175.866 175.866 176.106 -0.240 RESID 439 (V): CA 62.223 62.223 63.825 -1.602 RESID 439 (V): CB 31.602 31.602 31.743 -0.141 RESID 439 (V): H 7.867 7.867 8.262 -0.395 RESID 440 (L): N 122.292 122.292 120.250 2.042 RESID 440 (L): CA 54.619 54.619 52.369 2.250 RESID 440 (L): CB 31.602 31.602 42.922 -11.320 RESID 440 (L): H 7.951 7.951 7.445 0.506 RESID 442 (M): C 178.354 178.354 178.203 0.151 RESID 443 (W): N 117.586 117.586 119.459 -1.873 RESID 443 (W): CA 59.593 59.593 59.706 -0.113 RESID 443 (W): CB 28.461 28.461 27.979 0.482 RESID 443 (W): H 8.163 8.163 8.248 -0.085 RESID 444 (V): C 177.425 177.425 177.649 -0.224 RESID 444 (V): CA 65.850 65.850 64.591 1.259 RESID 445 (L): N 119.396 119.396 120.695 -1.299 RESID 445 (L): C 178.275 178.275 178.643 -0.368 RESID 445 (L): CA 57.792 57.792 57.772 0.021 RESID 445 (L): CB 40.192 40.192 40.401 -0.209 RESID 445 (L): H 7.598 7.598 7.339 0.259 RESID 446 (A): N 119.287 119.287 121.863 -2.576 RESID 446 (A): C 178.827 178.827 179.905 -1.078 RESID 446 (A): CA 55.134 55.134 55.111 0.023 RESID 446 (A): CB 17.032 17.032 18.259 -1.227 RESID 446 (A): H 8.360 8.360 7.886 0.474 RESID 447 (L): N 117.101 117.101 119.320 -2.219 RESID 447 (L): C 178.564 178.564 179.155 -0.591 RESID 447 (L): CA 57.818 57.818 57.874 -0.056 RESID 447 (L): CB 40.615 40.615 41.945 -1.330 RESID 447 (L): H 7.906 7.906 7.816 0.090 RESID 448 (I): N 118.874 118.874 119.537 -0.663 RESID 448 (I): C 177.504 177.504 178.107 -0.603 RESID 448 (I): CA 65.667 65.667 65.605 0.062 RESID 448 (I): CB 36.492 36.492 37.712 -1.220 RESID 448 (I): H 8.206 8.206 7.691 0.515 RESID 449 (V): N 118.932 118.932 120.129 -1.197 RESID 449 (V): C 179.107 179.107 178.093 1.014 RESID 449 (V): CA 66.917 66.917 66.707 0.210 RESID 449 (V): CB 30.226 30.226 31.072 -0.846 RESID 449 (V): H 8.271 8.271 7.589 0.682 RESID 450 (I): N 123.013 123.013 120.995 2.018 RESID 450 (I): C 177.092 177.092 178.617 -1.525 RESID 450 (I): CA 65.594 65.594 63.337 2.257 RESID 450 (I): CB 36.594 36.594 36.709 -0.115 RESID 450 (I): H 8.603 8.603 7.623 0.980 RESID 451 (F): N 119.352 119.352 119.189 0.163 RESID 451 (F): C 177.408 177.408 178.237 -0.829 RESID 451 (F): CA 61.389 61.389 62.353 -0.965 RESID 451 (F): CB 37.970 37.970 38.077 -0.107 RESID 451 (F): H 8.630 8.630 7.809 0.821 RESID 452 (L): N 118.462 118.462 120.176 -1.714 RESID 452 (L): C 177.959 177.959 178.322 -0.363 RESID 452 (L): CA 57.606 57.606 58.077 -0.471 RESID 452 (L): CB 40.924 40.924 41.682 -0.758 RESID 452 (L): H 8.732 8.732 8.278 0.454 RESID 453 (T): N 116.076 116.076 114.337 1.739 RESID 453 (T): C 176.199 176.199 177.025 -0.826 RESID 453 (T): CA 67.919 67.919 66.631 1.288 RESID 453 (T): CB 67.006 67.006 68.614 -1.608 RESID 453 (T): H 8.107 8.107 8.228 -0.121 RESID 454 (I): N 120.174 120.174 122.012 -1.838 RESID 454 (I): C 176.934 176.934 177.761 -0.827 RESID 454 (I): CA 65.145 65.145 65.011 0.134 RESID 454 (I): CB 36.595 36.595 37.586 -0.991 RESID 454 (I): H 8.050 8.050 8.041 0.009 RESID 455 (A): N 121.197 121.197 122.665 -1.468 RESID 455 (A): C 178.897 178.897 179.619 -0.722 RESID 455 (A): CA 55.346 55.346 55.404 -0.058 RESID 455 (A): CB 17.074 17.074 18.162 -1.088 RESID 455 (A): H 8.255 8.255 8.032 0.223 RESID 456 (V): N 116.760 116.760 118.860 -2.100 RESID 456 (V): C 177.513 177.513 177.693 -0.180 RESID 456 (V): CA 66.494 66.494 65.684 0.810 RESID 456 (V): CB 30.226 30.226 31.445 -1.219 RESID 456 (V): H 8.215 8.215 7.814 0.401 RESID 457 (L): N 119.491 119.491 120.211 -0.720 RESID 457 (L): C 179.589 179.589 179.302 0.287 RESID 457 (L): CA 58.056 58.056 58.080 -0.024 RESID 457 (L): CB 40.414 40.414 41.634 -1.220 RESID 457 (L): H 8.157 8.157 7.510 0.647 RESID 458 (L): N 118.534 118.534 119.047 -0.513 RESID 458 (L): C 178.949 178.949 178.937 0.012 RESID 458 (L): CA 57.395 57.395 57.862 -0.467 RESID 458 (L): CB 40.615 40.615 41.403 -0.788 RESID 458 (L): H 8.562 8.562 8.097 0.465 RESID 459 (A): N 122.364 122.364 122.477 -0.113 RESID 459 (A): C 179.842 179.842 179.741 0.101 RESID 459 (A): CA 55.173 55.173 55.210 -0.037 RESID 459 (A): CB 17.083 17.083 18.299 -1.216 RESID 459 (A): H 8.403 8.403 8.207 0.196 RESID 460 (L): N 118.056 118.056 119.438 -1.382 RESID 460 (L): C 179.308 179.308 179.293 0.015 RESID 460 (L): CA 57.673 57.673 57.859 -0.186 RESID 460 (L): CB 40.414 40.414 41.537 -1.123 RESID 460 (L): H 8.530 8.530 7.992 0.538 RESID 461 (R): N 119.570 119.570 119.762 -0.192 RESID 461 (R): C 178.608 178.608 178.594 0.014 RESID 461 (R): CA 57.818 57.818 59.174 -1.356 RESID 461 (R): CB 28.607 28.607 29.944 -1.337 RESID 461 (R): H 8.051 8.051 7.666 0.385 RESID 462 (F): N 118.758 118.758 121.158 -2.400 RESID 462 (F): C 177.180 177.180 177.642 -0.462 RESID 462 (F): CA 60.701 60.701 61.657 -0.956 RESID 462 (F): CB 38.530 38.530 39.035 -0.505 RESID 462 (F): H 8.463 8.463 8.244 0.219 RESID 463 (C): N 116.550 116.550 117.664 -1.114 RESID 463 (C): C 176.092 176.092 177.519 -1.427 RESID 463 (C): CA 62.129 62.129 63.312 -1.183 RESID 463 (C): CB 26.966 26.966 27.503 -0.537 RESID 463 (C): H 8.317 8.317 9.038 -0.721 RESID 464 (G): N 107.731 107.731 109.886 -2.155 RESID 464 (G): C 174.972 174.972 176.254 -1.282 RESID 464 (G): CA 46.074 46.074 47.071 -0.997 RESID 464 (G): H 8.079 8.079 8.392 -0.313 RESID 465 (I): N 120.035 120.035 121.422 -1.387 RESID 465 (I): C 176.563 176.563 178.115 -1.552 RESID 465 (I): CA 62.500 62.500 62.797 -0.297 RESID 465 (I): CB 37.409 37.409 37.008 0.401 RESID 465 (I): H 7.771 7.771 7.719 0.052 RESID 466 (Y): N 118.754 118.754 117.403 1.351 RESID 466 (Y): C 176.313 176.313 176.600 -0.287 RESID 466 (Y): CA 58.506 58.506 59.565 -1.059 RESID 466 (Y): CB 37.917 37.917 38.676 -0.759 RESID 466 (Y): H 7.830 7.830 7.640 0.190 RESID 467 (G): N 108.001 108.001 105.509 2.492 RESID 467 (G): C 174.271 174.271 175.136 -0.865 RESID 467 (G): CA 45.624 45.624 45.771 -0.147 RESID 467 (G): H 7.912 7.912 8.141 -0.229 RESID 468 (Y): N 119.906 119.906 121.822 -1.916 RESID 468 (Y): C 175.743 175.743 175.967 -0.224 RESID 468 (Y): CA 58.268 58.268 61.932 -3.664 RESID 468 (Y): CB 37.613 37.613 38.456 -0.843 RESID 468 (Y): H 7.891 7.891 7.828 0.063 RESID 469 (R): N 120.994 120.994 118.616 2.378 RESID 469 (R): C 175.945 175.945 177.660 -1.715 RESID 469 (R): CA 55.536 55.536 58.465 -2.929 RESID 469 (R): CB 30.035 30.035 30.364 -0.329 RESID 469 (R): H 7.868 7.868 7.685 0.183 RESID 470 (L): N 121.404 121.404 117.919 3.485 RESID 470 (L): C 176.689 176.689 177.217 -0.528 RESID 470 (L): CA 54.908 54.908 56.918 -2.010 RESID 470 (L): CB 41.077 41.077 42.125 -1.048 RESID 470 (L): H 7.906 7.906 8.120 -0.214 RESID 471 (R): N 120.513 120.513 118.679 1.834 RESID 471 (R): C 175.778 175.778 175.480 0.298 RESID 471 (R): CA 55.358 55.358 55.789 -0.431 RESID 471 (R): CB 29.982 29.982 30.787 -0.805 RESID 471 (R): H 7.902 7.902 7.795 0.107 RESID 472 (R): N 122.770 122.770 121.783 0.987 RESID 472 (R): C 175.428 175.428 176.504 -1.076 RESID 472 (R): CA 55.596 55.596 55.461 0.135 RESID 472 (R): CB 29.982 29.982 30.756 -0.774 RESID 472 (R): H 8.220 8.220 8.355 -0.135 N HA C CA CB H RESID 432 (R): 0.499 ----- -1.444 -0.584 -1.654 -0.232 RESID 433 (S): -0.686 ----- -1.833 -3.333 0.170 -0.548 RESID 434 (W): 3.049 ----- -1.375 -2.225 -0.053 0.104 RESID 435 (D): 2.993 ----- -1.238 -2.197 -2.698 0.252 RESID 436 (T): 2.818 ----- 1.838 1.746 -3.058 0.223 RESID 437 (E): -0.559 ----- -0.227 0.736 -3.234 -0.335 RESID 438 (S): -4.191 ----- -1.344 0.684 -0.790 -0.395 RESID 439 (V): -3.913 ----- -0.240 -1.602 -0.141 -0.395 RESID 440 (L): 2.042 ----- ----- 2.250 -11.320 0.506 RESID 442 (M): ----- ----- 0.151 ----- ----- ----- RESID 443 (W): -1.873 ----- ----- -0.113 0.482 -0.085 RESID 444 (V): ----- ----- -0.224 1.259 ----- ----- RESID 445 (L): -1.299 ----- -0.368 0.021 -0.209 0.259 RESID 446 (A): -2.576 ----- -1.078 0.023 -1.227 0.474 RESID 447 (L): -2.219 ----- -0.591 -0.056 -1.330 0.090 RESID 448 (I): -0.663 ----- -0.603 0.062 -1.220 0.515 RESID 449 (V): -1.197 ----- 1.014 0.210 -0.846 0.682 RESID 450 (I): 2.018 ----- -1.525 2.257 -0.115 0.980 RESID 451 (F): 0.163 ----- -0.829 -0.965 -0.107 0.821 RESID 452 (L): -1.714 ----- -0.363 -0.471 -0.758 0.454 RESID 453 (T): 1.739 ----- -0.826 1.288 -1.608 -0.121 RESID 454 (I): -1.838 ----- -0.827 0.134 -0.991 0.009 RESID 455 (A): -1.468 ----- -0.722 -0.058 -1.088 0.223 RESID 456 (V): -2.100 ----- -0.180 0.810 -1.219 0.401 RESID 457 (L): -0.720 ----- 0.287 -0.024 -1.220 0.647 RESID 458 (L): -0.513 ----- 0.012 -0.467 -0.788 0.465 RESID 459 (A): -0.113 ----- 0.101 -0.037 -1.216 0.196 RESID 460 (L): -1.382 ----- 0.015 -0.186 -1.123 0.538 RESID 461 (R): -0.192 ----- 0.014 -1.356 -1.337 0.385 RESID 462 (F): -2.400 ----- -0.462 -0.956 -0.505 0.219 RESID 463 (C): -1.114 ----- -1.427 -1.183 -0.537 -0.721 RESID 464 (G): -2.155 ----- -1.282 -0.997 ----- -0.313 RESID 465 (I): -1.387 ----- -1.552 -0.297 0.401 0.052 RESID 466 (Y): 1.351 ----- -0.287 -1.059 -0.759 0.190 RESID 467 (G): 2.492 ----- -0.865 -0.147 ----- -0.229 RESID 468 (Y): -1.916 ----- -0.224 -3.664 -0.843 0.063 RESID 469 (R): 2.378 ----- -1.715 -2.929 -0.329 0.183 RESID 470 (L): 3.485 ----- -0.528 -2.010 -1.048 -0.214 RESID 471 (R): 1.834 ----- 0.298 -0.431 -0.805 0.107 RESID 472 (R): 0.987 ----- -1.076 0.135 -0.774 -0.135 DATA CS_STAT_INFO N RMS: 1.992 ppm Count: 39 Average Difference: 0.299 +/- 1.995 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 39 Average Difference: 0.541 +/- 0.775 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 40 Average Difference: 0.387 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 2.245 ppm Count: 37 Average Difference: 1.241 +/- 1.896 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 39 Average Difference: -0.141 +/- 0.381 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 122.631 -1.159 RESID 431 (K): C 176.470 176.470 177.136 -0.666 RESID 431 (K): CA 56.046 56.046 55.769 0.277 RESID 431 (K): CB 32.213 32.213 34.407 -2.194 RESID 431 (K): H 8.503 8.503 8.219 0.284 RESID 432 (R): N 122.845 122.845 121.145 1.700 RESID 432 (R): C 176.155 176.155 176.825 -0.670 RESID 432 (R): CA 55.385 55.385 57.800 -2.415 RESID 432 (R): CB 29.615 29.615 30.769 -1.154 RESID 432 (R): H 8.403 8.403 8.688 -0.285 RESID 433 (S): N 117.709 117.709 111.295 6.414 RESID 433 (S): C 174.350 174.350 173.787 0.563 RESID 433 (S): CA 57.970 57.970 57.280 0.690 RESID 433 (S): CB 63.389 63.389 64.234 -0.845 RESID 433 (S): H 8.219 8.219 7.647 0.572 RESID 434 (W): N 122.436 122.436 123.585 -1.149 RESID 434 (W): C 175.682 175.682 175.984 -0.302 RESID 434 (W): CA 56.945 56.945 59.396 -2.451 RESID 434 (W): CB 28.749 28.749 29.693 -0.944 RESID 434 (W): H 8.143 8.143 8.657 -0.514 RESID 435 (D): N 119.681 119.681 117.685 1.996 RESID 435 (D): C 175.734 175.734 175.437 0.297 RESID 435 (D): CA 53.097 53.097 53.107 -0.010 RESID 435 (D): CB 38.446 38.446 40.320 -1.874 RESID 435 (D): H 8.107 8.107 8.114 -0.007 RESID 436 (T): N 113.878 113.878 119.408 -5.530 RESID 436 (T): C 174.841 174.841 174.392 0.449 RESID 436 (T): CA 62.342 62.342 61.767 0.575 RESID 436 (T): CB 68.789 68.789 70.435 -1.646 RESID 436 (T): H 7.890 7.890 8.119 -0.229 RESID 437 (E): N 121.040 121.040 126.329 -5.289 RESID 437 (E): C 176.085 176.085 176.491 -0.406 RESID 437 (E): CA 56.271 56.271 56.486 -0.214 RESID 437 (E): CB 27.760 27.760 30.415 -2.655 RESID 437 (E): H 8.178 8.178 8.527 -0.349 RESID 438 (S): N 115.041 115.041 116.964 -1.923 RESID 438 (S): C 174.622 174.622 175.779 -1.157 RESID 438 (S): CA 58.337 58.337 57.478 0.859 RESID 438 (S): CB 63.257 63.257 64.376 -1.119 RESID 438 (S): H 8.014 8.014 8.241 -0.227 RESID 439 (V): N 119.164 119.164 119.727 -0.563 RESID 439 (V): C 175.866 175.866 176.617 -0.751 RESID 439 (V): CA 62.223 62.223 64.510 -2.287 RESID 439 (V): CB 31.602 31.602 31.802 -0.200 RESID 439 (V): H 7.867 7.867 8.358 -0.491 RESID 440 (L): N 122.292 122.292 120.520 1.772 RESID 440 (L): CA 54.619 54.619 52.438 2.180 RESID 440 (L): CB 31.602 31.602 43.036 -11.434 RESID 440 (L): H 7.951 7.951 7.619 0.332 RESID 442 (M): C 178.354 178.354 177.846 0.508 RESID 443 (W): N 117.586 117.586 117.431 0.155 RESID 443 (W): CA 59.593 59.593 59.292 0.301 RESID 443 (W): CB 28.461 28.461 27.779 0.682 RESID 443 (W): H 8.163 8.163 8.374 -0.211 RESID 444 (V): C 177.425 177.425 177.311 0.114 RESID 444 (V): CA 65.850 65.850 65.414 0.436 RESID 445 (L): N 119.396 119.396 121.194 -1.798 RESID 445 (L): C 178.275 178.275 178.190 0.085 RESID 445 (L): CA 57.792 57.792 57.446 0.346 RESID 445 (L): CB 40.192 40.192 41.200 -1.008 RESID 445 (L): H 7.598 7.598 7.356 0.242 RESID 446 (A): N 119.287 119.287 121.696 -2.409 RESID 446 (A): C 178.827 178.827 179.806 -0.979 RESID 446 (A): CA 55.134 55.134 55.083 0.051 RESID 446 (A): CB 17.032 17.032 18.175 -1.143 RESID 446 (A): H 8.360 8.360 7.511 0.849 RESID 447 (L): N 117.101 117.101 119.306 -2.205 RESID 447 (L): C 178.564 178.564 179.139 -0.575 RESID 447 (L): CA 57.818 57.818 57.890 -0.072 RESID 447 (L): CB 40.615 40.615 41.957 -1.342 RESID 447 (L): H 7.906 7.906 7.767 0.139 RESID 448 (I): N 118.874 118.874 119.431 -0.557 RESID 448 (I): C 177.504 177.504 178.069 -0.565 RESID 448 (I): CA 65.667 65.667 65.821 -0.154 RESID 448 (I): CB 36.492 36.492 37.849 -1.357 RESID 448 (I): H 8.206 8.206 7.556 0.650 RESID 449 (V): N 118.932 118.932 120.186 -1.254 RESID 449 (V): C 179.107 179.107 177.933 1.174 RESID 449 (V): CA 66.917 66.917 67.325 -0.408 RESID 449 (V): CB 30.226 30.226 31.706 -1.480 RESID 449 (V): H 8.271 8.271 7.599 0.672 RESID 450 (I): N 123.013 123.013 120.481 2.532 RESID 450 (I): C 177.092 177.092 177.792 -0.700 RESID 450 (I): CA 65.594 65.594 65.302 0.292 RESID 450 (I): CB 36.594 36.594 37.623 -1.029 RESID 450 (I): H 8.603 8.603 7.592 1.011 RESID 451 (F): N 119.352 119.352 118.935 0.417 RESID 451 (F): C 177.408 177.408 178.031 -0.623 RESID 451 (F): CA 61.389 61.389 62.540 -1.151 RESID 451 (F): CB 37.970 37.970 38.307 -0.337 RESID 451 (F): H 8.630 8.630 7.794 0.836 RESID 452 (L): N 118.462 118.462 119.310 -0.848 RESID 452 (L): C 177.959 177.959 179.226 -1.267 RESID 452 (L): CA 57.606 57.606 58.263 -0.657 RESID 452 (L): CB 40.924 40.924 41.525 -0.601 RESID 452 (L): H 8.732 8.732 8.400 0.332 RESID 453 (T): N 116.076 116.076 116.878 -0.802 RESID 453 (T): C 176.199 176.199 176.989 -0.790 RESID 453 (T): CA 67.919 67.919 67.264 0.655 RESID 453 (T): CB 67.006 67.006 68.674 -1.668 RESID 453 (T): H 8.107 8.107 8.328 -0.221 RESID 454 (I): N 120.174 120.174 121.243 -1.069 RESID 454 (I): C 176.934 176.934 177.555 -0.621 RESID 454 (I): CA 65.145 65.145 65.208 -0.063 RESID 454 (I): CB 36.595 36.595 37.554 -0.959 RESID 454 (I): H 8.050 8.050 8.411 -0.361 RESID 455 (A): N 121.197 121.197 123.129 -1.932 RESID 455 (A): C 178.897 178.897 179.648 -0.751 RESID 455 (A): CA 55.346 55.346 55.555 -0.209 RESID 455 (A): CB 17.074 17.074 18.150 -1.076 RESID 455 (A): H 8.255 8.255 8.076 0.179 RESID 456 (V): N 116.760 116.760 119.251 -2.491 RESID 456 (V): C 177.513 177.513 178.017 -0.504 RESID 456 (V): CA 66.494 66.494 66.377 0.117 RESID 456 (V): CB 30.226 30.226 31.458 -1.232 RESID 456 (V): H 8.215 8.215 7.966 0.249 RESID 457 (L): N 119.491 119.491 119.678 -0.187 RESID 457 (L): C 179.589 179.589 179.166 0.423 RESID 457 (L): CA 58.056 58.056 58.089 -0.033 RESID 457 (L): CB 40.414 40.414 41.576 -1.162 RESID 457 (L): H 8.157 8.157 7.605 0.552 RESID 458 (L): N 118.534 118.534 119.096 -0.562 RESID 458 (L): C 178.949 178.949 178.936 0.013 RESID 458 (L): CA 57.395 57.395 57.880 -0.485 RESID 458 (L): CB 40.615 40.615 41.396 -0.781 RESID 458 (L): H 8.562 8.562 8.206 0.356 RESID 459 (A): N 122.364 122.364 122.540 -0.176 RESID 459 (A): C 179.842 179.842 179.787 0.055 RESID 459 (A): CA 55.173 55.173 55.363 -0.190 RESID 459 (A): CB 17.083 17.083 18.157 -1.074 RESID 459 (A): H 8.403 8.403 8.332 0.071 RESID 460 (L): N 118.056 118.056 119.780 -1.724 RESID 460 (L): C 179.308 179.308 179.602 -0.294 RESID 460 (L): CA 57.673 57.673 57.496 0.177 RESID 460 (L): CB 40.414 40.414 41.573 -1.159 RESID 460 (L): H 8.530 8.530 7.945 0.585 RESID 461 (R): N 119.570 119.570 118.999 0.571 RESID 461 (R): C 178.608 178.608 178.512 0.096 RESID 461 (R): CA 57.818 57.818 58.667 -0.849 RESID 461 (R): CB 28.607 28.607 29.761 -1.154 RESID 461 (R): H 8.051 8.051 7.675 0.376 RESID 462 (F): N 118.758 118.758 121.184 -2.426 RESID 462 (F): C 177.180 177.180 177.781 -0.601 RESID 462 (F): CA 60.701 60.701 61.446 -0.745 RESID 462 (F): CB 38.530 38.530 39.351 -0.821 RESID 462 (F): H 8.463 8.463 8.522 -0.059 RESID 463 (C): N 116.550 116.550 117.137 -0.587 RESID 463 (C): C 176.092 176.092 177.487 -1.395 RESID 463 (C): CA 62.129 62.129 60.842 1.288 RESID 463 (C): CB 26.966 26.966 27.956 -0.990 RESID 463 (C): H 8.317 8.317 9.139 -0.822 RESID 464 (G): N 107.731 107.731 110.624 -2.893 RESID 464 (G): C 174.972 174.972 175.981 -1.009 RESID 464 (G): CA 46.074 46.074 46.843 -0.769 RESID 464 (G): H 8.079 8.079 8.307 -0.228 RESID 465 (I): N 120.035 120.035 120.692 -0.657 RESID 465 (I): C 176.563 176.563 176.827 -0.264 RESID 465 (I): CA 62.500 62.500 63.626 -1.126 RESID 465 (I): CB 37.409 37.409 38.325 -0.916 RESID 465 (I): H 7.771 7.771 7.632 0.139 RESID 466 (Y): N 118.754 118.754 117.046 1.708 RESID 466 (Y): C 176.313 176.313 176.403 -0.090 RESID 466 (Y): CA 58.506 58.506 59.551 -1.046 RESID 466 (Y): CB 37.917 37.917 38.859 -0.942 RESID 466 (Y): H 7.830 7.830 7.540 0.290 RESID 467 (G): N 108.001 108.001 106.723 1.278 RESID 467 (G): C 174.271 174.271 173.852 0.419 RESID 467 (G): CA 45.624 45.624 45.303 0.321 RESID 467 (G): H 7.912 7.912 7.875 0.037 RESID 468 (Y): N 119.906 119.906 121.896 -1.990 RESID 468 (Y): C 175.743 175.743 175.264 0.479 RESID 468 (Y): CA 58.268 58.268 58.181 0.087 RESID 468 (Y): CB 37.613 37.613 39.106 -1.494 RESID 468 (Y): H 7.891 7.891 7.592 0.299 RESID 469 (R): N 120.994 120.994 126.047 -5.053 RESID 469 (R): C 175.945 175.945 174.267 1.678 RESID 469 (R): CA 55.536 55.536 56.613 -1.077 RESID 469 (R): CB 30.035 30.035 28.831 1.204 RESID 469 (R): H 7.868 7.868 8.084 -0.216 RESID 470 (L): N 121.404 121.404 123.707 -2.303 RESID 470 (L): C 176.689 176.689 176.505 0.184 RESID 470 (L): CA 54.908 54.908 54.064 0.844 RESID 470 (L): CB 41.077 41.077 43.654 -2.577 RESID 470 (L): H 7.906 7.906 8.331 -0.425 RESID 471 (R): N 120.513 120.513 125.353 -4.840 RESID 471 (R): C 175.778 175.778 175.729 0.049 RESID 471 (R): CA 55.358 55.358 55.900 -0.542 RESID 471 (R): CB 29.982 29.982 31.072 -1.090 RESID 471 (R): H 7.902 7.902 8.485 -0.583 RESID 472 (R): N 122.770 122.770 121.991 0.779 RESID 472 (R): C 175.428 175.428 175.386 0.042 RESID 472 (R): CA 55.596 55.596 55.405 0.191 RESID 472 (R): CB 29.982 29.982 32.036 -2.054 RESID 472 (R): H 8.220 8.220 8.536 -0.316 N HA C CA CB H RESID 432 (R): 1.700 ----- -0.670 -2.415 -1.154 -0.285 RESID 433 (S): 6.414 ----- 0.563 0.690 -0.845 0.572 RESID 434 (W): -1.149 ----- -0.302 -2.451 -0.944 -0.514 RESID 435 (D): 1.996 ----- 0.297 -0.010 -1.874 -0.007 RESID 436 (T): -5.530 ----- 0.449 0.575 -1.646 -0.229 RESID 437 (E): -5.289 ----- -0.406 -0.214 -2.655 -0.349 RESID 438 (S): -1.923 ----- -1.157 0.859 -1.119 -0.227 RESID 439 (V): -0.563 ----- -0.751 -2.287 -0.200 -0.491 RESID 440 (L): 1.772 ----- ----- 2.180 -11.434 0.332 RESID 442 (M): ----- ----- 0.508 ----- ----- ----- RESID 443 (W): 0.155 ----- ----- 0.301 0.682 -0.211 RESID 444 (V): ----- ----- 0.114 0.436 ----- ----- RESID 445 (L): -1.798 ----- 0.085 0.346 -1.008 0.242 RESID 446 (A): -2.409 ----- -0.979 0.051 -1.143 0.849 RESID 447 (L): -2.205 ----- -0.575 -0.072 -1.342 0.139 RESID 448 (I): -0.557 ----- -0.565 -0.154 -1.357 0.650 RESID 449 (V): -1.254 ----- 1.174 -0.408 -1.480 0.672 RESID 450 (I): 2.532 ----- -0.700 0.292 -1.029 1.011 RESID 451 (F): 0.417 ----- -0.623 -1.151 -0.337 0.836 RESID 452 (L): -0.848 ----- -1.267 -0.657 -0.601 0.332 RESID 453 (T): -0.802 ----- -0.790 0.655 -1.668 -0.221 RESID 454 (I): -1.069 ----- -0.621 -0.063 -0.959 -0.361 RESID 455 (A): -1.932 ----- -0.751 -0.209 -1.076 0.179 RESID 456 (V): -2.491 ----- -0.504 0.117 -1.232 0.249 RESID 457 (L): -0.187 ----- 0.423 -0.033 -1.162 0.552 RESID 458 (L): -0.562 ----- 0.013 -0.485 -0.781 0.356 RESID 459 (A): -0.176 ----- 0.055 -0.190 -1.074 0.071 RESID 460 (L): -1.724 ----- -0.294 0.177 -1.159 0.585 RESID 461 (R): 0.571 ----- 0.096 -0.849 -1.154 0.376 RESID 462 (F): -2.426 ----- -0.601 -0.745 -0.821 -0.059 RESID 463 (C): -0.587 ----- -1.395 1.288 -0.990 -0.822 RESID 464 (G): -2.893 ----- -1.009 -0.769 ----- -0.228 RESID 465 (I): -0.657 ----- -0.264 -1.126 -0.916 0.139 RESID 466 (Y): 1.708 ----- -0.090 -1.046 -0.942 0.290 RESID 467 (G): 1.278 ----- 0.419 0.321 ----- 0.037 RESID 468 (Y): -1.990 ----- 0.479 0.087 -1.494 0.299 RESID 469 (R): -5.053 ----- 1.678 -1.077 1.204 -0.216 RESID 470 (L): -2.303 ----- 0.184 0.844 -2.577 -0.425 RESID 471 (R): -4.840 ----- 0.049 -0.542 -1.090 -0.583 RESID 472 (R): 0.779 ----- 0.042 0.191 -2.054 -0.316 DATA CS_STAT_INFO N RMS: 2.446 ppm Count: 39 Average Difference: 0.899 +/- 2.304 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.683 ppm Count: 39 Average Difference: 0.214 +/- 0.657 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 40 Average Difference: 0.182 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 2.293 ppm Count: 37 Average Difference: 1.395 +/- 1.844 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 39 Average Difference: -0.090 +/- 0.440 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 123.108 -1.636 RESID 431 (K): C 176.470 176.470 177.300 -0.830 RESID 431 (K): CA 56.046 56.046 55.986 0.060 RESID 431 (K): CB 32.213 32.213 33.262 -1.049 RESID 431 (K): H 8.503 8.503 8.110 0.393 RESID 432 (R): N 122.845 122.845 124.330 -1.485 RESID 432 (R): C 176.155 176.155 176.116 0.039 RESID 432 (R): CA 55.385 55.385 57.686 -2.301 RESID 432 (R): CB 29.615 29.615 30.640 -1.025 RESID 432 (R): H 8.403 8.403 8.642 -0.239 RESID 433 (S): N 117.709 117.709 112.563 5.146 RESID 433 (S): C 174.350 174.350 173.940 0.410 RESID 433 (S): CA 57.970 57.970 57.867 0.103 RESID 433 (S): CB 63.389 63.389 64.029 -0.640 RESID 433 (S): H 8.219 8.219 7.786 0.433 RESID 434 (W): N 122.436 122.436 121.825 0.611 RESID 434 (W): C 175.682 175.682 176.840 -1.158 RESID 434 (W): CA 56.945 56.945 55.358 1.587 RESID 434 (W): CB 28.749 28.749 29.984 -1.235 RESID 434 (W): H 8.143 8.143 8.231 -0.088 RESID 435 (D): N 119.681 119.681 120.136 -0.455 RESID 435 (D): C 175.734 175.734 176.663 -0.929 RESID 435 (D): CA 53.097 53.097 55.792 -2.695 RESID 435 (D): CB 38.446 38.446 41.355 -2.909 RESID 435 (D): H 8.107 8.107 8.526 -0.419 RESID 436 (T): N 113.878 113.878 108.363 5.515 RESID 436 (T): C 174.841 174.841 174.151 0.690 RESID 436 (T): CA 62.342 62.342 60.448 1.894 RESID 436 (T): CB 68.789 68.789 71.877 -3.088 RESID 436 (T): H 7.890 7.890 7.543 0.347 RESID 437 (E): N 121.040 121.040 120.300 0.740 RESID 437 (E): C 176.085 176.085 176.948 -0.863 RESID 437 (E): CA 56.271 56.271 57.884 -1.613 RESID 437 (E): CB 27.760 27.760 30.312 -2.552 RESID 437 (E): H 8.178 8.178 8.774 -0.596 RESID 438 (S): N 115.041 115.041 111.200 3.841 RESID 438 (S): C 174.622 174.622 174.638 -0.016 RESID 438 (S): CA 58.337 58.337 57.084 1.253 RESID 438 (S): CB 63.257 63.257 64.442 -1.185 RESID 438 (S): H 8.014 8.014 7.705 0.309 RESID 439 (V): N 119.164 119.164 123.816 -4.652 RESID 439 (V): C 175.866 175.866 175.847 0.019 RESID 439 (V): CA 62.223 62.223 64.749 -2.526 RESID 439 (V): CB 31.602 31.602 32.194 -0.592 RESID 439 (V): H 7.867 7.867 8.655 -0.788 RESID 440 (L): N 122.292 122.292 119.668 2.624 RESID 440 (L): CA 54.619 54.619 52.592 2.027 RESID 440 (L): CB 31.602 31.602 42.604 -11.002 RESID 440 (L): H 7.951 7.951 7.615 0.336 RESID 442 (M): C 178.354 178.354 177.479 0.875 RESID 443 (W): N 117.586 117.586 117.301 0.285 RESID 443 (W): CA 59.593 59.593 59.213 0.380 RESID 443 (W): CB 28.461 28.461 28.040 0.421 RESID 443 (W): H 8.163 8.163 7.962 0.201 RESID 444 (V): C 177.425 177.425 177.384 0.041 RESID 444 (V): CA 65.850 65.850 64.183 1.667 RESID 445 (L): N 119.396 119.396 120.817 -1.421 RESID 445 (L): C 178.275 178.275 178.275 0.000 RESID 445 (L): CA 57.792 57.792 57.736 0.056 RESID 445 (L): CB 40.192 40.192 41.120 -0.928 RESID 445 (L): H 7.598 7.598 7.187 0.411 RESID 446 (A): N 119.287 119.287 121.660 -2.373 RESID 446 (A): C 178.827 178.827 179.836 -1.009 RESID 446 (A): CA 55.134 55.134 55.035 0.099 RESID 446 (A): CB 17.032 17.032 18.206 -1.174 RESID 446 (A): H 8.360 8.360 7.637 0.723 RESID 447 (L): N 117.101 117.101 119.216 -2.115 RESID 447 (L): C 178.564 178.564 179.134 -0.570 RESID 447 (L): CA 57.818 57.818 57.816 0.002 RESID 447 (L): CB 40.615 40.615 41.953 -1.338 RESID 447 (L): H 7.906 7.906 7.726 0.180 RESID 448 (I): N 118.874 118.874 119.643 -0.769 RESID 448 (I): C 177.504 177.504 178.001 -0.497 RESID 448 (I): CA 65.667 65.667 65.817 -0.149 RESID 448 (I): CB 36.492 36.492 37.862 -1.370 RESID 448 (I): H 8.206 8.206 7.466 0.740 RESID 449 (V): N 118.932 118.932 120.266 -1.334 RESID 449 (V): C 179.107 179.107 178.119 0.988 RESID 449 (V): CA 66.917 66.917 67.075 -0.158 RESID 449 (V): CB 30.226 30.226 31.644 -1.418 RESID 449 (V): H 8.271 8.271 7.518 0.753 RESID 450 (I): N 123.013 123.013 120.146 2.867 RESID 450 (I): C 177.092 177.092 178.070 -0.978 RESID 450 (I): CA 65.594 65.594 63.744 1.850 RESID 450 (I): CB 36.594 36.594 36.576 0.018 RESID 450 (I): H 8.603 8.603 7.574 1.029 RESID 451 (F): N 119.352 119.352 119.338 0.014 RESID 451 (F): C 177.408 177.408 178.260 -0.852 RESID 451 (F): CA 61.389 61.389 62.416 -1.026 RESID 451 (F): CB 37.970 37.970 38.087 -0.117 RESID 451 (F): H 8.630 8.630 7.816 0.814 RESID 452 (L): N 118.462 118.462 120.042 -1.580 RESID 452 (L): C 177.959 177.959 178.599 -0.640 RESID 452 (L): CA 57.606 57.606 58.215 -0.609 RESID 452 (L): CB 40.924 40.924 41.662 -0.738 RESID 452 (L): H 8.732 8.732 8.338 0.394 RESID 453 (T): N 116.076 116.076 117.132 -1.056 RESID 453 (T): C 176.199 176.199 176.986 -0.787 RESID 453 (T): CA 67.919 67.919 67.465 0.454 RESID 453 (T): CB 67.006 67.006 68.728 -1.722 RESID 453 (T): H 8.107 8.107 8.278 -0.171 RESID 454 (I): N 120.174 120.174 120.977 -0.803 RESID 454 (I): C 176.934 176.934 177.842 -0.908 RESID 454 (I): CA 65.145 65.145 63.422 1.722 RESID 454 (I): CB 36.595 36.595 36.737 -0.142 RESID 454 (I): H 8.050 8.050 8.439 -0.389 RESID 455 (A): N 121.197 121.197 123.054 -1.857 RESID 455 (A): C 178.897 178.897 179.956 -1.059 RESID 455 (A): CA 55.346 55.346 55.569 -0.223 RESID 455 (A): CB 17.074 17.074 18.180 -1.106 RESID 455 (A): H 8.255 8.255 8.108 0.147 RESID 456 (V): N 116.760 116.760 119.335 -2.575 RESID 456 (V): C 177.513 177.513 178.006 -0.493 RESID 456 (V): CA 66.494 66.494 66.371 0.123 RESID 456 (V): CB 30.226 30.226 31.467 -1.241 RESID 456 (V): H 8.215 8.215 8.013 0.202 RESID 457 (L): N 119.491 119.491 119.773 -0.282 RESID 457 (L): C 179.589 179.589 179.177 0.412 RESID 457 (L): CA 58.056 58.056 58.122 -0.066 RESID 457 (L): CB 40.414 40.414 41.583 -1.169 RESID 457 (L): H 8.157 8.157 7.638 0.519 RESID 458 (L): N 118.534 118.534 119.058 -0.524 RESID 458 (L): C 178.949 178.949 178.934 0.015 RESID 458 (L): CA 57.395 57.395 57.878 -0.483 RESID 458 (L): CB 40.615 40.615 41.402 -0.787 RESID 458 (L): H 8.562 8.562 8.232 0.330 RESID 459 (A): N 122.364 122.364 122.430 -0.066 RESID 459 (A): C 179.842 179.842 179.710 0.132 RESID 459 (A): CA 55.173 55.173 55.184 -0.011 RESID 459 (A): CB 17.083 17.083 18.313 -1.230 RESID 459 (A): H 8.403 8.403 8.263 0.140 RESID 460 (L): N 118.056 118.056 119.453 -1.397 RESID 460 (L): C 179.308 179.308 179.322 -0.014 RESID 460 (L): CA 57.673 57.673 57.714 -0.041 RESID 460 (L): CB 40.414 40.414 41.616 -1.202 RESID 460 (L): H 8.530 8.530 7.942 0.588 RESID 461 (R): N 119.570 119.570 119.230 0.340 RESID 461 (R): C 178.608 178.608 178.319 0.289 RESID 461 (R): CA 57.818 57.818 59.140 -1.322 RESID 461 (R): CB 28.607 28.607 29.981 -1.374 RESID 461 (R): H 8.051 8.051 7.660 0.391 RESID 462 (F): N 118.758 118.758 120.825 -2.067 RESID 462 (F): C 177.180 177.180 177.511 -0.331 RESID 462 (F): CA 60.701 60.701 61.464 -0.763 RESID 462 (F): CB 38.530 38.530 39.066 -0.536 RESID 462 (F): H 8.463 8.463 8.137 0.326 RESID 463 (C): N 116.550 116.550 117.046 -0.496 RESID 463 (C): C 176.092 176.092 176.747 -0.655 RESID 463 (C): CA 62.129 62.129 63.112 -0.983 RESID 463 (C): CB 26.966 26.966 27.247 -0.281 RESID 463 (C): H 8.317 8.317 8.796 -0.479 RESID 464 (G): N 107.731 107.731 109.763 -2.032 RESID 464 (G): C 174.972 174.972 175.648 -0.676 RESID 464 (G): CA 46.074 46.074 46.882 -0.807 RESID 464 (G): H 8.079 8.079 8.029 0.050 RESID 465 (I): N 120.035 120.035 121.627 -1.592 RESID 465 (I): C 176.563 176.563 177.360 -0.797 RESID 465 (I): CA 62.500 62.500 64.509 -2.009 RESID 465 (I): CB 37.409 37.409 38.019 -0.610 RESID 465 (I): H 7.771 7.771 7.445 0.326 RESID 466 (Y): N 118.754 118.754 116.772 1.982 RESID 466 (Y): C 176.313 176.313 177.149 -0.836 RESID 466 (Y): CA 58.506 58.506 59.659 -1.153 RESID 466 (Y): CB 37.917 37.917 38.668 -0.751 RESID 466 (Y): H 7.830 7.830 7.427 0.403 RESID 467 (G): N 108.001 108.001 104.425 3.576 RESID 467 (G): C 174.271 174.271 173.769 0.502 RESID 467 (G): CA 45.624 45.624 45.102 0.522 RESID 467 (G): H 7.912 7.912 7.666 0.246 RESID 468 (Y): N 119.906 119.906 117.280 2.626 RESID 468 (Y): C 175.743 175.743 176.505 -0.762 RESID 468 (Y): CA 58.268 58.268 59.659 -1.391 RESID 468 (Y): CB 37.613 37.613 37.626 -0.013 RESID 468 (Y): H 7.891 7.891 7.964 -0.073 RESID 469 (R): N 120.994 120.994 119.351 1.643 RESID 469 (R): C 175.945 175.945 177.262 -1.317 RESID 469 (R): CA 55.536 55.536 58.537 -3.001 RESID 469 (R): CB 30.035 30.035 30.032 0.003 RESID 469 (R): H 7.868 7.868 8.629 -0.761 RESID 470 (L): N 121.404 121.404 117.546 3.858 RESID 470 (L): C 176.689 176.689 177.365 -0.676 RESID 470 (L): CA 54.908 54.908 56.665 -1.757 RESID 470 (L): CB 41.077 41.077 42.371 -1.294 RESID 470 (L): H 7.906 7.906 7.931 -0.025 RESID 471 (R): N 120.513 120.513 116.676 3.837 RESID 471 (R): C 175.778 175.778 174.956 0.822 RESID 471 (R): CA 55.358 55.358 55.101 0.257 RESID 471 (R): CB 29.982 29.982 32.063 -2.081 RESID 471 (R): H 7.902 7.902 7.895 0.007 RESID 472 (R): N 122.770 122.770 121.672 1.098 RESID 472 (R): C 175.428 175.428 176.153 -0.725 RESID 472 (R): CA 55.596 55.596 59.110 -3.514 RESID 472 (R): CB 29.982 29.982 30.892 -0.909 RESID 472 (R): H 8.220 8.220 8.610 -0.390 N HA C CA CB H RESID 432 (R): -1.485 ----- 0.039 -2.301 -1.025 -0.239 RESID 433 (S): 5.146 ----- 0.410 0.103 -0.640 0.433 RESID 434 (W): 0.611 ----- -1.158 1.587 -1.235 -0.088 RESID 435 (D): -0.455 ----- -0.929 -2.695 -2.909 -0.419 RESID 436 (T): 5.515 ----- 0.690 1.894 -3.088 0.347 RESID 437 (E): 0.740 ----- -0.863 -1.613 -2.552 -0.596 RESID 438 (S): 3.841 ----- -0.016 1.253 -1.185 0.309 RESID 439 (V): -4.652 ----- 0.019 -2.526 -0.592 -0.788 RESID 440 (L): 2.624 ----- ----- 2.027 -11.002 0.336 RESID 442 (M): ----- ----- 0.875 ----- ----- ----- RESID 443 (W): 0.285 ----- ----- 0.380 0.421 0.201 RESID 444 (V): ----- ----- 0.041 1.667 ----- ----- RESID 445 (L): -1.421 ----- 0.000 0.056 -0.928 0.411 RESID 446 (A): -2.373 ----- -1.009 0.099 -1.174 0.723 RESID 447 (L): -2.115 ----- -0.570 0.002 -1.338 0.180 RESID 448 (I): -0.769 ----- -0.497 -0.149 -1.370 0.740 RESID 449 (V): -1.334 ----- 0.988 -0.158 -1.418 0.753 RESID 450 (I): 2.867 ----- -0.978 1.850 0.018 1.029 RESID 451 (F): 0.014 ----- -0.852 -1.026 -0.117 0.814 RESID 452 (L): -1.580 ----- -0.640 -0.609 -0.738 0.394 RESID 453 (T): -1.056 ----- -0.787 0.454 -1.722 -0.171 RESID 454 (I): -0.803 ----- -0.908 1.722 -0.142 -0.389 RESID 455 (A): -1.857 ----- -1.059 -0.223 -1.106 0.147 RESID 456 (V): -2.575 ----- -0.493 0.123 -1.241 0.202 RESID 457 (L): -0.282 ----- 0.412 -0.066 -1.169 0.519 RESID 458 (L): -0.524 ----- 0.015 -0.483 -0.787 0.330 RESID 459 (A): -0.066 ----- 0.132 -0.011 -1.230 0.140 RESID 460 (L): -1.397 ----- -0.014 -0.041 -1.202 0.588 RESID 461 (R): 0.340 ----- 0.289 -1.322 -1.374 0.391 RESID 462 (F): -2.067 ----- -0.331 -0.763 -0.536 0.326 RESID 463 (C): -0.496 ----- -0.655 -0.983 -0.281 -0.479 RESID 464 (G): -2.032 ----- -0.676 -0.807 ----- 0.050 RESID 465 (I): -1.592 ----- -0.797 -2.009 -0.610 0.326 RESID 466 (Y): 1.982 ----- -0.836 -1.153 -0.751 0.403 RESID 467 (G): 3.576 ----- 0.502 0.522 ----- 0.246 RESID 468 (Y): 2.626 ----- -0.762 -1.391 -0.013 -0.073 RESID 469 (R): 1.643 ----- -1.317 -3.001 0.003 -0.761 RESID 470 (L): 3.858 ----- -0.676 -1.757 -1.294 -0.025 RESID 471 (R): 3.837 ----- 0.822 0.257 -2.081 0.007 RESID 472 (R): 1.098 ----- -0.725 -3.514 -0.909 -0.390 DATA CS_STAT_INFO N RMS: 2.343 ppm Count: 39 Average Difference: -0.206 +/- 2.364 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.704 ppm Count: 39 Average Difference: 0.337 +/- 0.626 ppm DATA CS_STAT_INFO CA RMS: 1.420 ppm Count: 40 Average Difference: 0.364 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 2.210 ppm Count: 37 Average Difference: 1.307 +/- 1.807 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 39 Average Difference: -0.162 +/- 0.434 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 121.540 -0.068 RESID 431 (K): C 176.470 176.470 176.509 -0.039 RESID 431 (K): CA 56.046 56.046 55.652 0.394 RESID 431 (K): CB 32.213 32.213 33.749 -1.536 RESID 431 (K): H 8.503 8.503 7.699 0.804 RESID 432 (R): N 122.845 122.845 121.072 1.773 RESID 432 (R): C 176.155 176.155 176.028 0.127 RESID 432 (R): CA 55.385 55.385 57.276 -1.891 RESID 432 (R): CB 29.615 29.615 30.794 -1.179 RESID 432 (R): H 8.403 8.403 8.496 -0.093 RESID 433 (S): N 117.709 117.709 111.469 6.240 RESID 433 (S): C 174.350 174.350 174.372 -0.022 RESID 433 (S): CA 57.970 57.970 57.146 0.824 RESID 433 (S): CB 63.389 63.389 64.310 -0.921 RESID 433 (S): H 8.219 8.219 7.587 0.632 RESID 434 (W): N 122.436 122.436 123.626 -1.190 RESID 434 (W): C 175.682 175.682 176.459 -0.777 RESID 434 (W): CA 56.945 56.945 58.527 -1.582 RESID 434 (W): CB 28.749 28.749 29.720 -0.971 RESID 434 (W): H 8.143 8.143 8.429 -0.286 RESID 435 (D): N 119.681 119.681 118.638 1.043 RESID 435 (D): C 175.734 175.734 175.989 -0.255 RESID 435 (D): CA 53.097 53.097 53.542 -0.445 RESID 435 (D): CB 38.446 38.446 41.377 -2.931 RESID 435 (D): H 8.107 8.107 7.958 0.149 RESID 436 (T): N 113.878 113.878 119.975 -6.097 RESID 436 (T): C 174.841 174.841 174.702 0.139 RESID 436 (T): CA 62.342 62.342 63.247 -0.905 RESID 436 (T): CB 68.789 68.789 69.585 -0.796 RESID 436 (T): H 7.890 7.890 8.291 -0.401 RESID 437 (E): N 121.040 121.040 125.015 -3.975 RESID 437 (E): C 176.085 176.085 176.765 -0.680 RESID 437 (E): CA 56.271 56.271 56.708 -0.437 RESID 437 (E): CB 27.760 27.760 30.275 -2.515 RESID 437 (E): H 8.178 8.178 8.417 -0.239 RESID 438 (S): N 115.041 115.041 118.455 -3.414 RESID 438 (S): C 174.622 174.622 174.807 -0.185 RESID 438 (S): CA 58.337 58.337 57.785 0.552 RESID 438 (S): CB 63.257 63.257 64.216 -0.959 RESID 438 (S): H 8.014 8.014 8.287 -0.273 RESID 439 (V): N 119.164 119.164 120.326 -1.162 RESID 439 (V): C 175.866 175.866 176.405 -0.539 RESID 439 (V): CA 62.223 62.223 64.020 -1.798 RESID 439 (V): CB 31.602 31.602 31.786 -0.184 RESID 439 (V): H 7.867 7.867 8.432 -0.565 RESID 440 (L): N 122.292 122.292 121.539 0.753 RESID 440 (L): CA 54.619 54.619 51.862 2.757 RESID 440 (L): CB 31.602 31.602 42.620 -11.018 RESID 440 (L): H 7.951 7.951 7.787 0.164 RESID 442 (M): C 178.354 178.354 177.925 0.429 RESID 443 (W): N 117.586 117.586 120.567 -2.981 RESID 443 (W): CA 59.593 59.593 59.900 -0.307 RESID 443 (W): CB 28.461 28.461 28.235 0.226 RESID 443 (W): H 8.163 8.163 8.449 -0.286 RESID 444 (V): C 177.425 177.425 177.270 0.155 RESID 444 (V): CA 65.850 65.850 64.034 1.816 RESID 445 (L): N 119.396 119.396 119.597 -0.201 RESID 445 (L): C 178.275 178.275 178.598 -0.323 RESID 445 (L): CA 57.792 57.792 57.798 -0.006 RESID 445 (L): CB 40.192 40.192 41.055 -0.863 RESID 445 (L): H 7.598 7.598 7.452 0.146 RESID 446 (A): N 119.287 119.287 122.123 -2.836 RESID 446 (A): C 178.827 178.827 179.667 -0.840 RESID 446 (A): CA 55.134 55.134 55.129 0.005 RESID 446 (A): CB 17.032 17.032 18.254 -1.222 RESID 446 (A): H 8.360 8.360 7.782 0.578 RESID 447 (L): N 117.101 117.101 119.361 -2.260 RESID 447 (L): C 178.564 178.564 178.982 -0.418 RESID 447 (L): CA 57.818 57.818 58.099 -0.281 RESID 447 (L): CB 40.615 40.615 41.849 -1.234 RESID 447 (L): H 7.906 7.906 7.499 0.407 RESID 448 (I): N 118.874 118.874 119.351 -0.477 RESID 448 (I): C 177.504 177.504 178.054 -0.550 RESID 448 (I): CA 65.667 65.667 65.628 0.039 RESID 448 (I): CB 36.492 36.492 37.720 -1.228 RESID 448 (I): H 8.206 8.206 7.521 0.685 RESID 449 (V): N 118.932 118.932 118.349 0.583 RESID 449 (V): C 179.107 179.107 178.041 1.066 RESID 449 (V): CA 66.917 66.917 66.322 0.595 RESID 449 (V): CB 30.226 30.226 30.819 -0.593 RESID 449 (V): H 8.271 8.271 7.639 0.632 RESID 450 (I): N 123.013 123.013 121.635 1.378 RESID 450 (I): C 177.092 177.092 178.193 -1.101 RESID 450 (I): CA 65.594 65.594 63.641 1.953 RESID 450 (I): CB 36.594 36.594 36.216 0.378 RESID 450 (I): H 8.603 8.603 7.462 1.141 RESID 451 (F): N 119.352 119.352 119.260 0.092 RESID 451 (F): C 177.408 177.408 178.278 -0.870 RESID 451 (F): CA 61.389 61.389 62.437 -1.048 RESID 451 (F): CB 37.970 37.970 38.076 -0.106 RESID 451 (F): H 8.630 8.630 7.766 0.864 RESID 452 (L): N 118.462 118.462 119.580 -1.118 RESID 452 (L): C 177.959 177.959 178.588 -0.629 RESID 452 (L): CA 57.606 57.606 58.217 -0.611 RESID 452 (L): CB 40.924 40.924 41.568 -0.644 RESID 452 (L): H 8.732 8.732 7.890 0.842 RESID 453 (T): N 116.076 116.076 116.990 -0.914 RESID 453 (T): C 176.199 176.199 177.038 -0.839 RESID 453 (T): CA 67.919 67.919 67.071 0.848 RESID 453 (T): CB 67.006 67.006 68.265 -1.259 RESID 453 (T): H 8.107 8.107 7.951 0.156 RESID 454 (I): N 120.174 120.174 121.127 -0.953 RESID 454 (I): C 176.934 176.934 177.462 -0.528 RESID 454 (I): CA 65.145 65.145 65.495 -0.350 RESID 454 (I): CB 36.595 36.595 37.523 -0.928 RESID 454 (I): H 8.050 8.050 8.200 -0.150 RESID 455 (A): N 121.197 121.197 122.864 -1.667 RESID 455 (A): C 178.897 178.897 179.681 -0.784 RESID 455 (A): CA 55.346 55.346 55.536 -0.190 RESID 455 (A): CB 17.074 17.074 18.146 -1.072 RESID 455 (A): H 8.255 8.255 7.946 0.309 RESID 456 (V): N 116.760 116.760 119.272 -2.512 RESID 456 (V): C 177.513 177.513 178.001 -0.488 RESID 456 (V): CA 66.494 66.494 66.332 0.162 RESID 456 (V): CB 30.226 30.226 31.445 -1.219 RESID 456 (V): H 8.215 8.215 7.909 0.306 RESID 457 (L): N 119.491 119.491 119.768 -0.277 RESID 457 (L): C 179.589 179.589 179.187 0.402 RESID 457 (L): CA 58.056 58.056 58.122 -0.066 RESID 457 (L): CB 40.414 40.414 41.573 -1.159 RESID 457 (L): H 8.157 8.157 7.669 0.488 RESID 458 (L): N 118.534 118.534 119.053 -0.519 RESID 458 (L): C 178.949 178.949 178.945 0.004 RESID 458 (L): CA 57.395 57.395 57.874 -0.479 RESID 458 (L): CB 40.615 40.615 41.399 -0.784 RESID 458 (L): H 8.562 8.562 8.310 0.252 RESID 459 (A): N 122.364 122.364 122.581 -0.217 RESID 459 (A): C 179.842 179.842 179.781 0.061 RESID 459 (A): CA 55.173 55.173 55.357 -0.184 RESID 459 (A): CB 17.083 17.083 18.146 -1.063 RESID 459 (A): H 8.403 8.403 8.336 0.067 RESID 460 (L): N 118.056 118.056 119.751 -1.695 RESID 460 (L): C 179.308 179.308 179.537 -0.229 RESID 460 (L): CA 57.673 57.673 57.467 0.206 RESID 460 (L): CB 40.414 40.414 41.589 -1.175 RESID 460 (L): H 8.530 8.530 7.970 0.560 RESID 461 (R): N 119.570 119.570 119.197 0.373 RESID 461 (R): C 178.608 178.608 178.335 0.273 RESID 461 (R): CA 57.818 57.818 58.972 -1.154 RESID 461 (R): CB 28.607 28.607 29.980 -1.373 RESID 461 (R): H 8.051 8.051 7.682 0.369 RESID 462 (F): N 118.758 118.758 121.358 -2.600 RESID 462 (F): C 177.180 177.180 177.750 -0.570 RESID 462 (F): CA 60.701 60.701 61.409 -0.708 RESID 462 (F): CB 38.530 38.530 39.381 -0.851 RESID 462 (F): H 8.463 8.463 8.555 -0.092 RESID 463 (C): N 116.550 116.550 117.072 -0.522 RESID 463 (C): C 176.092 176.092 177.484 -1.392 RESID 463 (C): CA 62.129 62.129 60.808 1.321 RESID 463 (C): CB 26.966 26.966 27.983 -1.017 RESID 463 (C): H 8.317 8.317 9.136 -0.819 RESID 464 (G): N 107.731 107.731 110.680 -2.949 RESID 464 (G): C 174.972 174.972 175.989 -1.017 RESID 464 (G): CA 46.074 46.074 46.858 -0.784 RESID 464 (G): H 8.079 8.079 8.220 -0.141 RESID 465 (I): N 120.035 120.035 120.715 -0.680 RESID 465 (I): C 176.563 176.563 176.807 -0.244 RESID 465 (I): CA 62.500 62.500 63.617 -1.117 RESID 465 (I): CB 37.409 37.409 38.329 -0.920 RESID 465 (I): H 7.771 7.771 7.623 0.148 RESID 466 (Y): N 118.754 118.754 117.281 1.473 RESID 466 (Y): C 176.313 176.313 176.176 0.137 RESID 466 (Y): CA 58.506 58.506 59.655 -1.149 RESID 466 (Y): CB 37.917 37.917 38.812 -0.895 RESID 466 (Y): H 7.830 7.830 7.501 0.329 RESID 467 (G): N 108.001 108.001 106.047 1.954 RESID 467 (G): C 174.271 174.271 174.462 -0.191 RESID 467 (G): CA 45.624 45.624 45.128 0.496 RESID 467 (G): H 7.912 7.912 7.830 0.082 RESID 468 (Y): N 119.906 119.906 118.857 1.049 RESID 468 (Y): C 175.743 175.743 174.457 1.286 RESID 468 (Y): CA 58.268 58.268 58.823 -0.555 RESID 468 (Y): CB 37.613 37.613 38.987 -1.374 RESID 468 (Y): H 7.891 7.891 7.959 -0.068 RESID 469 (R): N 120.994 120.994 125.790 -4.796 RESID 469 (R): C 175.945 175.945 175.176 0.769 RESID 469 (R): CA 55.536 55.536 54.871 0.665 RESID 469 (R): CB 30.035 30.035 30.786 -0.751 RESID 469 (R): H 7.868 7.868 7.997 -0.129 RESID 470 (L): N 121.404 121.404 122.602 -1.198 RESID 470 (L): C 176.689 176.689 177.721 -1.032 RESID 470 (L): CA 54.908 54.908 55.223 -0.315 RESID 470 (L): CB 41.077 41.077 42.449 -1.372 RESID 470 (L): H 7.906 7.906 8.383 -0.477 RESID 471 (R): N 120.513 120.513 123.279 -2.766 RESID 471 (R): C 175.778 175.778 177.868 -2.090 RESID 471 (R): CA 55.358 55.358 58.428 -3.070 RESID 471 (R): CB 29.982 29.982 30.254 -0.272 RESID 471 (R): H 7.902 7.902 8.683 -0.781 RESID 472 (R): N 122.770 122.770 120.034 2.736 RESID 472 (R): C 175.428 175.428 177.137 -1.709 RESID 472 (R): CA 55.596 55.596 57.808 -2.212 RESID 472 (R): CB 29.982 29.982 30.003 -0.021 RESID 472 (R): H 8.220 8.220 8.176 0.044 N HA C CA CB H RESID 432 (R): 1.773 ----- 0.127 -1.891 -1.179 -0.093 RESID 433 (S): 6.240 ----- -0.022 0.824 -0.921 0.632 RESID 434 (W): -1.190 ----- -0.777 -1.582 -0.971 -0.286 RESID 435 (D): 1.043 ----- -0.255 -0.445 -2.931 0.149 RESID 436 (T): -6.097 ----- 0.139 -0.905 -0.796 -0.401 RESID 437 (E): -3.975 ----- -0.680 -0.437 -2.515 -0.239 RESID 438 (S): -3.414 ----- -0.185 0.552 -0.959 -0.273 RESID 439 (V): -1.162 ----- -0.539 -1.798 -0.184 -0.565 RESID 440 (L): 0.753 ----- ----- 2.757 -11.018 0.164 RESID 442 (M): ----- ----- 0.429 ----- ----- ----- RESID 443 (W): -2.981 ----- ----- -0.307 0.226 -0.286 RESID 444 (V): ----- ----- 0.155 1.816 ----- ----- RESID 445 (L): -0.201 ----- -0.323 -0.006 -0.863 0.146 RESID 446 (A): -2.836 ----- -0.840 0.005 -1.222 0.578 RESID 447 (L): -2.260 ----- -0.418 -0.281 -1.234 0.407 RESID 448 (I): -0.477 ----- -0.550 0.039 -1.228 0.685 RESID 449 (V): 0.583 ----- 1.066 0.595 -0.593 0.632 RESID 450 (I): 1.378 ----- -1.101 1.953 0.378 1.141 RESID 451 (F): 0.092 ----- -0.870 -1.048 -0.106 0.864 RESID 452 (L): -1.118 ----- -0.629 -0.611 -0.644 0.842 RESID 453 (T): -0.914 ----- -0.839 0.848 -1.259 0.156 RESID 454 (I): -0.953 ----- -0.528 -0.350 -0.928 -0.150 RESID 455 (A): -1.667 ----- -0.784 -0.190 -1.072 0.309 RESID 456 (V): -2.512 ----- -0.488 0.162 -1.219 0.306 RESID 457 (L): -0.277 ----- 0.402 -0.066 -1.159 0.488 RESID 458 (L): -0.519 ----- 0.004 -0.479 -0.784 0.252 RESID 459 (A): -0.217 ----- 0.061 -0.184 -1.063 0.067 RESID 460 (L): -1.695 ----- -0.229 0.206 -1.175 0.560 RESID 461 (R): 0.373 ----- 0.273 -1.154 -1.373 0.369 RESID 462 (F): -2.600 ----- -0.570 -0.708 -0.851 -0.092 RESID 463 (C): -0.522 ----- -1.392 1.321 -1.017 -0.819 RESID 464 (G): -2.949 ----- -1.017 -0.784 ----- -0.141 RESID 465 (I): -0.680 ----- -0.244 -1.117 -0.920 0.148 RESID 466 (Y): 1.473 ----- 0.137 -1.149 -0.895 0.329 RESID 467 (G): 1.954 ----- -0.191 0.496 ----- 0.082 RESID 468 (Y): 1.049 ----- 1.286 -0.555 -1.374 -0.068 RESID 469 (R): -4.796 ----- 0.769 0.665 -0.751 -0.129 RESID 470 (L): -1.198 ----- -1.032 -0.315 -1.372 -0.477 RESID 471 (R): -2.766 ----- -2.090 -3.070 -0.272 -0.781 RESID 472 (R): 2.736 ----- -1.709 -2.212 -0.021 0.044 DATA CS_STAT_INFO N RMS: 2.343 ppm Count: 39 Average Difference: 0.785 +/- 2.236 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.762 ppm Count: 39 Average Difference: 0.346 +/- 0.687 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 40 Average Difference: 0.225 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 2.137 ppm Count: 37 Average Difference: 1.238 +/- 1.766 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 39 Average Difference: -0.137 +/- 0.458 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 120.406 1.066 RESID 431 (K): C 176.470 176.470 176.287 0.183 RESID 431 (K): CA 56.046 56.046 57.181 -1.135 RESID 431 (K): CB 32.213 32.213 32.689 -0.476 RESID 431 (K): H 8.503 8.503 8.363 0.140 RESID 432 (R): N 122.845 122.845 120.397 2.448 RESID 432 (R): C 176.155 176.155 176.280 -0.125 RESID 432 (R): CA 55.385 55.385 55.913 -0.527 RESID 432 (R): CB 29.615 29.615 31.089 -1.474 RESID 432 (R): H 8.403 8.403 8.066 0.337 RESID 433 (S): N 117.709 117.709 117.864 -0.155 RESID 433 (S): C 174.350 174.350 174.005 0.345 RESID 433 (S): CA 57.970 57.970 59.480 -1.510 RESID 433 (S): CB 63.389 63.389 62.928 0.461 RESID 433 (S): H 8.219 8.219 8.294 -0.075 RESID 434 (W): N 122.436 122.436 121.342 1.094 RESID 434 (W): C 175.682 175.682 174.734 0.948 RESID 434 (W): CA 56.945 56.945 56.119 0.826 RESID 434 (W): CB 28.749 28.749 31.108 -2.360 RESID 434 (W): H 8.143 8.143 7.349 0.794 RESID 435 (D): N 119.681 119.681 121.815 -2.134 RESID 435 (D): C 175.734 175.734 175.879 -0.145 RESID 435 (D): CA 53.097 53.097 53.832 -0.735 RESID 435 (D): CB 38.446 38.446 41.112 -2.666 RESID 435 (D): H 8.107 8.107 8.074 0.033 RESID 436 (T): N 113.878 113.878 114.880 -1.002 RESID 436 (T): C 174.841 174.841 175.313 -0.472 RESID 436 (T): CA 62.342 62.342 61.943 0.399 RESID 436 (T): CB 68.789 68.789 69.768 -0.979 RESID 436 (T): H 7.890 7.890 8.084 -0.194 RESID 437 (E): N 121.040 121.040 120.191 0.849 RESID 437 (E): C 176.085 176.085 176.866 -0.781 RESID 437 (E): CA 56.271 56.271 57.149 -0.878 RESID 437 (E): CB 27.760 27.760 29.359 -1.599 RESID 437 (E): H 8.178 8.178 8.082 0.096 RESID 438 (S): N 115.041 115.041 115.087 -0.046 RESID 438 (S): C 174.622 174.622 175.893 -1.271 RESID 438 (S): CA 58.337 58.337 57.275 1.062 RESID 438 (S): CB 63.257 63.257 64.033 -0.776 RESID 438 (S): H 8.014 8.014 7.676 0.338 RESID 439 (V): N 119.164 119.164 122.118 -2.954 RESID 439 (V): C 175.866 175.866 175.856 0.010 RESID 439 (V): CA 62.223 62.223 64.424 -2.201 RESID 439 (V): CB 31.602 31.602 31.831 -0.229 RESID 439 (V): H 7.867 7.867 8.351 -0.484 RESID 440 (L): N 122.292 122.292 121.065 1.227 RESID 440 (L): CA 54.619 54.619 52.174 2.445 RESID 440 (L): CB 31.602 31.602 42.900 -11.298 RESID 440 (L): H 7.951 7.951 7.604 0.347 RESID 442 (M): C 178.354 178.354 177.938 0.416 RESID 443 (W): N 117.586 117.586 119.707 -2.121 RESID 443 (W): CA 59.593 59.593 58.986 0.607 RESID 443 (W): CB 28.461 28.461 27.996 0.465 RESID 443 (W): H 8.163 8.163 7.392 0.771 RESID 444 (V): C 177.425 177.425 177.487 -0.062 RESID 444 (V): CA 65.850 65.850 65.234 0.616 RESID 445 (L): N 119.396 119.396 119.807 -0.411 RESID 445 (L): C 178.275 178.275 179.062 -0.787 RESID 445 (L): CA 57.792 57.792 57.768 0.024 RESID 445 (L): CB 40.192 40.192 40.505 -0.313 RESID 445 (L): H 7.598 7.598 7.016 0.582 RESID 446 (A): N 119.287 119.287 121.907 -2.620 RESID 446 (A): C 178.827 178.827 179.989 -1.162 RESID 446 (A): CA 55.134 55.134 55.085 0.049 RESID 446 (A): CB 17.032 17.032 18.259 -1.227 RESID 446 (A): H 8.360 8.360 7.722 0.638 RESID 447 (L): N 117.101 117.101 119.463 -2.362 RESID 447 (L): C 178.564 178.564 179.114 -0.550 RESID 447 (L): CA 57.818 57.818 57.895 -0.077 RESID 447 (L): CB 40.615 40.615 42.030 -1.415 RESID 447 (L): H 7.906 7.906 7.553 0.353 RESID 448 (I): N 118.874 118.874 119.523 -0.649 RESID 448 (I): C 177.504 177.504 178.113 -0.609 RESID 448 (I): CA 65.667 65.667 65.614 0.053 RESID 448 (I): CB 36.492 36.492 37.705 -1.213 RESID 448 (I): H 8.206 8.206 7.604 0.602 RESID 449 (V): N 118.932 118.932 120.157 -1.225 RESID 449 (V): C 179.107 179.107 178.092 1.015 RESID 449 (V): CA 66.917 66.917 66.781 0.136 RESID 449 (V): CB 30.226 30.226 31.104 -0.878 RESID 449 (V): H 8.271 8.271 7.586 0.685 RESID 450 (I): N 123.013 123.013 120.384 2.629 RESID 450 (I): C 177.092 177.092 178.113 -1.021 RESID 450 (I): CA 65.594 65.594 63.809 1.785 RESID 450 (I): CB 36.594 36.594 36.484 0.110 RESID 450 (I): H 8.603 8.603 7.510 1.093 RESID 451 (F): N 119.352 119.352 119.323 0.029 RESID 451 (F): C 177.408 177.408 178.313 -0.905 RESID 451 (F): CA 61.389 61.389 62.768 -1.379 RESID 451 (F): CB 37.970 37.970 38.072 -0.101 RESID 451 (F): H 8.630 8.630 7.803 0.827 RESID 452 (L): N 118.462 118.462 119.300 -0.838 RESID 452 (L): C 177.959 177.959 179.088 -1.129 RESID 452 (L): CA 57.606 57.606 58.164 -0.558 RESID 452 (L): CB 40.924 40.924 41.467 -0.543 RESID 452 (L): H 8.732 8.732 8.439 0.293 RESID 453 (T): N 116.076 116.076 116.625 -0.549 RESID 453 (T): C 176.199 176.199 176.827 -0.628 RESID 453 (T): CA 67.919 67.919 66.942 0.977 RESID 453 (T): CB 67.006 67.006 68.385 -1.379 RESID 453 (T): H 8.107 8.107 8.288 -0.181 RESID 454 (I): N 120.174 120.174 121.152 -0.978 RESID 454 (I): C 176.934 176.934 177.398 -0.464 RESID 454 (I): CA 65.145 65.145 65.448 -0.303 RESID 454 (I): CB 36.595 36.595 37.556 -0.961 RESID 454 (I): H 8.050 8.050 8.432 -0.382 RESID 455 (A): N 121.197 121.197 122.966 -1.769 RESID 455 (A): C 178.897 178.897 179.724 -0.827 RESID 455 (A): CA 55.346 55.346 55.569 -0.223 RESID 455 (A): CB 17.074 17.074 18.157 -1.083 RESID 455 (A): H 8.255 8.255 8.155 0.100 RESID 456 (V): N 116.760 116.760 119.140 -2.380 RESID 456 (V): C 177.513 177.513 177.999 -0.486 RESID 456 (V): CA 66.494 66.494 66.397 0.097 RESID 456 (V): CB 30.226 30.226 31.478 -1.252 RESID 456 (V): H 8.215 8.215 7.985 0.230 RESID 457 (L): N 119.491 119.491 119.802 -0.311 RESID 457 (L): C 179.589 179.589 179.193 0.396 RESID 457 (L): CA 58.056 58.056 58.114 -0.058 RESID 457 (L): CB 40.414 40.414 41.591 -1.177 RESID 457 (L): H 8.157 8.157 7.571 0.586 RESID 458 (L): N 118.534 118.534 119.036 -0.502 RESID 458 (L): C 178.949 178.949 178.970 -0.021 RESID 458 (L): CA 57.395 57.395 57.889 -0.494 RESID 458 (L): CB 40.615 40.615 41.402 -0.787 RESID 458 (L): H 8.562 8.562 8.309 0.253 RESID 459 (A): N 122.364 122.364 122.627 -0.263 RESID 459 (A): C 179.842 179.842 179.797 0.045 RESID 459 (A): CA 55.173 55.173 55.265 -0.092 RESID 459 (A): CB 17.083 17.083 18.344 -1.261 RESID 459 (A): H 8.403 8.403 8.277 0.126 RESID 460 (L): N 118.056 118.056 119.285 -1.229 RESID 460 (L): C 179.308 179.308 179.371 -0.063 RESID 460 (L): CA 57.673 57.673 57.808 -0.135 RESID 460 (L): CB 40.414 40.414 41.583 -1.169 RESID 460 (L): H 8.530 8.530 7.950 0.580 RESID 461 (R): N 119.570 119.570 119.588 -0.018 RESID 461 (R): C 178.608 178.608 178.647 -0.039 RESID 461 (R): CA 57.818 57.818 59.130 -1.312 RESID 461 (R): CB 28.607 28.607 29.974 -1.367 RESID 461 (R): H 8.051 8.051 7.644 0.407 RESID 462 (F): N 118.758 118.758 121.177 -2.419 RESID 462 (F): C 177.180 177.180 177.691 -0.511 RESID 462 (F): CA 60.701 60.701 61.626 -0.925 RESID 462 (F): CB 38.530 38.530 39.191 -0.661 RESID 462 (F): H 8.463 8.463 8.440 0.023 RESID 463 (C): N 116.550 116.550 117.493 -0.943 RESID 463 (C): C 176.092 176.092 177.414 -1.322 RESID 463 (C): CA 62.129 62.129 61.533 0.596 RESID 463 (C): CB 26.966 26.966 26.913 0.053 RESID 463 (C): H 8.317 8.317 9.096 -0.779 RESID 464 (G): N 107.731 107.731 109.919 -2.188 RESID 464 (G): C 174.972 174.972 176.039 -1.067 RESID 464 (G): CA 46.074 46.074 47.039 -0.965 RESID 464 (G): H 8.079 8.079 8.260 -0.181 RESID 465 (I): N 120.035 120.035 120.834 -0.799 RESID 465 (I): C 176.563 176.563 177.229 -0.666 RESID 465 (I): CA 62.500 62.500 64.005 -1.505 RESID 465 (I): CB 37.409 37.409 37.792 -0.383 RESID 465 (I): H 7.771 7.771 7.497 0.274 RESID 466 (Y): N 118.754 118.754 117.974 0.780 RESID 466 (Y): C 176.313 176.313 177.007 -0.694 RESID 466 (Y): CA 58.506 58.506 59.346 -0.840 RESID 466 (Y): CB 37.917 37.917 38.596 -0.679 RESID 466 (Y): H 7.830 7.830 7.448 0.382 RESID 467 (G): N 108.001 108.001 106.371 1.630 RESID 467 (G): C 174.271 174.271 174.343 -0.072 RESID 467 (G): CA 45.624 45.624 45.413 0.211 RESID 467 (G): H 7.912 7.912 8.152 -0.240 RESID 468 (Y): N 119.906 119.906 119.476 0.430 RESID 468 (Y): C 175.743 175.743 175.918 -0.175 RESID 468 (Y): CA 58.268 58.268 56.678 1.590 RESID 468 (Y): CB 37.613 37.613 37.643 -0.030 RESID 468 (Y): H 7.891 7.891 7.995 -0.104 RESID 469 (R): N 120.994 120.994 118.741 2.253 RESID 469 (R): C 175.945 175.945 176.406 -0.461 RESID 469 (R): CA 55.536 55.536 58.129 -2.593 RESID 469 (R): CB 30.035 30.035 30.512 -0.477 RESID 469 (R): H 7.868 7.868 8.361 -0.493 RESID 470 (L): N 121.404 121.404 119.878 1.526 RESID 470 (L): C 176.689 176.689 176.867 -0.178 RESID 470 (L): CA 54.908 54.908 54.418 0.490 RESID 470 (L): CB 41.077 41.077 42.437 -1.360 RESID 470 (L): H 7.906 7.906 8.003 -0.097 RESID 471 (R): N 120.513 120.513 121.221 -0.708 RESID 471 (R): C 175.778 175.778 176.635 -0.857 RESID 471 (R): CA 55.358 55.358 55.634 -0.276 RESID 471 (R): CB 29.982 29.982 31.192 -1.210 RESID 471 (R): H 7.902 7.902 8.502 -0.600 RESID 472 (R): N 122.770 122.770 122.885 -0.115 RESID 472 (R): C 175.428 175.428 176.850 -1.422 RESID 472 (R): CA 55.596 55.596 57.766 -2.170 RESID 472 (R): CB 29.982 29.982 30.458 -0.476 RESID 472 (R): H 8.220 8.220 8.726 -0.506 N HA C CA CB H RESID 432 (R): 2.448 ----- -0.125 -0.527 -1.474 0.337 RESID 433 (S): -0.155 ----- 0.345 -1.510 0.461 -0.075 RESID 434 (W): 1.094 ----- 0.948 0.826 -2.360 0.794 RESID 435 (D): -2.134 ----- -0.145 -0.735 -2.666 0.033 RESID 436 (T): -1.002 ----- -0.472 0.399 -0.979 -0.194 RESID 437 (E): 0.849 ----- -0.781 -0.878 -1.599 0.096 RESID 438 (S): -0.046 ----- -1.271 1.062 -0.776 0.338 RESID 439 (V): -2.954 ----- 0.010 -2.201 -0.229 -0.484 RESID 440 (L): 1.227 ----- ----- 2.445 -11.298 0.347 RESID 442 (M): ----- ----- 0.416 ----- ----- ----- RESID 443 (W): -2.121 ----- ----- 0.607 0.465 0.771 RESID 444 (V): ----- ----- -0.062 0.616 ----- ----- RESID 445 (L): -0.411 ----- -0.787 0.024 -0.313 0.582 RESID 446 (A): -2.620 ----- -1.162 0.049 -1.227 0.638 RESID 447 (L): -2.362 ----- -0.550 -0.077 -1.415 0.353 RESID 448 (I): -0.649 ----- -0.609 0.053 -1.213 0.602 RESID 449 (V): -1.225 ----- 1.015 0.136 -0.878 0.685 RESID 450 (I): 2.629 ----- -1.021 1.785 0.110 1.093 RESID 451 (F): 0.029 ----- -0.905 -1.379 -0.101 0.827 RESID 452 (L): -0.838 ----- -1.129 -0.558 -0.543 0.293 RESID 453 (T): -0.549 ----- -0.628 0.977 -1.379 -0.181 RESID 454 (I): -0.978 ----- -0.464 -0.303 -0.961 -0.382 RESID 455 (A): -1.769 ----- -0.827 -0.223 -1.083 0.100 RESID 456 (V): -2.380 ----- -0.486 0.097 -1.252 0.230 RESID 457 (L): -0.311 ----- 0.396 -0.058 -1.177 0.586 RESID 458 (L): -0.502 ----- -0.021 -0.494 -0.787 0.253 RESID 459 (A): -0.263 ----- 0.045 -0.092 -1.261 0.126 RESID 460 (L): -1.229 ----- -0.063 -0.135 -1.169 0.580 RESID 461 (R): -0.018 ----- -0.039 -1.312 -1.367 0.407 RESID 462 (F): -2.419 ----- -0.511 -0.925 -0.661 0.023 RESID 463 (C): -0.943 ----- -1.322 0.596 0.053 -0.779 RESID 464 (G): -2.188 ----- -1.067 -0.965 ----- -0.181 RESID 465 (I): -0.799 ----- -0.666 -1.505 -0.383 0.274 RESID 466 (Y): 0.780 ----- -0.694 -0.840 -0.679 0.382 RESID 467 (G): 1.630 ----- -0.072 0.211 ----- -0.240 RESID 468 (Y): 0.430 ----- -0.175 1.590 -0.030 -0.104 RESID 469 (R): 2.253 ----- -0.461 -2.593 -0.477 -0.493 RESID 470 (L): 1.526 ----- -0.178 0.490 -1.360 -0.097 RESID 471 (R): -0.708 ----- -0.857 -0.276 -1.210 -0.600 RESID 472 (R): -0.115 ----- -1.422 -2.170 -0.476 -0.506 DATA CS_STAT_INFO N RMS: 1.494 ppm Count: 39 Average Difference: 0.403 +/- 1.457 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.704 ppm Count: 39 Average Difference: 0.400 +/- 0.587 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 40 Average Difference: 0.223 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 2.148 ppm Count: 37 Average Difference: 1.140 +/- 1.846 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 39 Average Difference: -0.169 +/- 0.441 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 120.280 1.192 RESID 431 (K): C 176.470 176.470 177.198 -0.728 RESID 431 (K): CA 56.046 56.046 56.547 -0.501 RESID 431 (K): CB 32.213 32.213 32.675 -0.462 RESID 431 (K): H 8.503 8.503 8.084 0.419 RESID 432 (R): N 122.845 122.845 121.718 1.127 RESID 432 (R): C 176.155 176.155 175.430 0.725 RESID 432 (R): CA 55.385 55.385 55.965 -0.580 RESID 432 (R): CB 29.615 29.615 30.559 -0.944 RESID 432 (R): H 8.403 8.403 7.637 0.766 RESID 433 (S): N 117.709 117.709 119.741 -2.032 RESID 433 (S): C 174.350 174.350 173.322 1.028 RESID 433 (S): CA 57.970 57.970 58.112 -0.142 RESID 433 (S): CB 63.389 63.389 64.140 -0.751 RESID 433 (S): H 8.219 8.219 8.133 0.086 RESID 434 (W): N 122.436 122.436 121.174 1.262 RESID 434 (W): C 175.682 175.682 175.705 -0.023 RESID 434 (W): CA 56.945 56.945 56.501 0.444 RESID 434 (W): CB 28.749 28.749 30.837 -2.087 RESID 434 (W): H 8.143 8.143 8.131 0.012 RESID 435 (D): N 119.681 119.681 124.446 -4.765 RESID 435 (D): C 175.734 175.734 176.662 -0.928 RESID 435 (D): CA 53.097 53.097 53.765 -0.668 RESID 435 (D): CB 38.446 38.446 41.583 -3.137 RESID 435 (D): H 8.107 8.107 8.566 -0.459 RESID 436 (T): N 113.878 113.878 115.637 -1.759 RESID 436 (T): C 174.841 174.841 175.470 -0.629 RESID 436 (T): CA 62.342 62.342 61.188 1.154 RESID 436 (T): CB 68.789 68.789 70.431 -1.642 RESID 436 (T): H 7.890 7.890 8.253 -0.363 RESID 437 (E): N 121.040 121.040 121.226 -0.186 RESID 437 (E): C 176.085 176.085 176.171 -0.086 RESID 437 (E): CA 56.271 56.271 58.263 -1.992 RESID 437 (E): CB 27.760 27.760 30.015 -2.255 RESID 437 (E): H 8.178 8.178 8.866 -0.688 RESID 438 (S): N 115.041 115.041 109.020 6.021 RESID 438 (S): C 174.622 174.622 174.867 -0.245 RESID 438 (S): CA 58.337 58.337 57.260 1.077 RESID 438 (S): CB 63.257 63.257 65.779 -2.522 RESID 438 (S): H 8.014 8.014 7.410 0.604 RESID 439 (V): N 119.164 119.164 119.503 -0.339 RESID 439 (V): C 175.866 175.866 176.057 -0.191 RESID 439 (V): CA 62.223 62.223 64.475 -2.252 RESID 439 (V): CB 31.602 31.602 31.247 0.355 RESID 439 (V): H 7.867 7.867 8.464 -0.597 RESID 440 (L): N 122.292 122.292 118.380 3.912 RESID 440 (L): CA 54.619 54.619 52.310 2.309 RESID 440 (L): CB 31.602 31.602 41.232 -9.630 RESID 440 (L): H 7.951 7.951 7.635 0.316 RESID 442 (M): C 178.354 178.354 178.103 0.251 RESID 443 (W): N 117.586 117.586 118.135 -0.549 RESID 443 (W): CA 59.593 59.593 59.744 -0.151 RESID 443 (W): CB 28.461 28.461 27.611 0.850 RESID 443 (W): H 8.163 8.163 8.484 -0.321 RESID 444 (V): C 177.425 177.425 178.154 -0.729 RESID 444 (V): CA 65.850 65.850 65.529 0.321 RESID 445 (L): N 119.396 119.396 119.253 0.143 RESID 445 (L): C 178.275 178.275 178.603 -0.328 RESID 445 (L): CA 57.792 57.792 57.846 -0.054 RESID 445 (L): CB 40.192 40.192 41.281 -1.089 RESID 445 (L): H 7.598 7.598 7.206 0.392 RESID 446 (A): N 119.287 119.287 122.071 -2.784 RESID 446 (A): C 178.827 178.827 179.714 -0.887 RESID 446 (A): CA 55.134 55.134 55.084 0.050 RESID 446 (A): CB 17.032 17.032 18.203 -1.171 RESID 446 (A): H 8.360 8.360 7.734 0.626 RESID 447 (L): N 117.101 117.101 119.254 -2.153 RESID 447 (L): C 178.564 178.564 179.130 -0.566 RESID 447 (L): CA 57.818 57.818 57.864 -0.046 RESID 447 (L): CB 40.615 40.615 41.955 -1.340 RESID 447 (L): H 7.906 7.906 7.914 -0.008 RESID 448 (I): N 118.874 118.874 119.295 -0.421 RESID 448 (I): C 177.504 177.504 178.057 -0.553 RESID 448 (I): CA 65.667 65.667 65.780 -0.113 RESID 448 (I): CB 36.492 36.492 37.833 -1.341 RESID 448 (I): H 8.206 8.206 7.543 0.663 RESID 449 (V): N 118.932 118.932 119.988 -1.056 RESID 449 (V): C 179.107 179.107 177.956 1.151 RESID 449 (V): CA 66.917 66.917 67.084 -0.167 RESID 449 (V): CB 30.226 30.226 31.664 -1.438 RESID 449 (V): H 8.271 8.271 7.497 0.774 RESID 450 (I): N 123.013 123.013 120.457 2.556 RESID 450 (I): C 177.092 177.092 177.745 -0.653 RESID 450 (I): CA 65.594 65.594 65.229 0.365 RESID 450 (I): CB 36.594 36.594 37.616 -1.022 RESID 450 (I): H 8.603 8.603 7.457 1.146 RESID 451 (F): N 119.352 119.352 118.819 0.533 RESID 451 (F): C 177.408 177.408 178.059 -0.651 RESID 451 (F): CA 61.389 61.389 62.503 -1.114 RESID 451 (F): CB 37.970 37.970 38.299 -0.329 RESID 451 (F): H 8.630 8.630 7.665 0.965 RESID 452 (L): N 118.462 118.462 119.106 -0.644 RESID 452 (L): C 177.959 177.959 179.222 -1.263 RESID 452 (L): CA 57.606 57.606 58.140 -0.534 RESID 452 (L): CB 40.924 40.924 41.590 -0.666 RESID 452 (L): H 8.732 8.732 8.073 0.659 RESID 453 (T): N 116.076 116.076 116.685 -0.609 RESID 453 (T): C 176.199 176.199 176.843 -0.644 RESID 453 (T): CA 67.919 67.919 67.065 0.854 RESID 453 (T): CB 67.006 67.006 68.716 -1.710 RESID 453 (T): H 8.107 8.107 8.184 -0.077 RESID 454 (I): N 120.174 120.174 121.678 -1.504 RESID 454 (I): C 176.934 176.934 176.819 0.115 RESID 454 (I): CA 65.145 65.145 63.383 1.762 RESID 454 (I): CB 36.595 36.595 37.641 -1.046 RESID 454 (I): H 8.050 8.050 8.200 -0.150 RESID 455 (A): N 121.197 121.197 122.692 -1.495 RESID 455 (A): C 178.897 178.897 179.872 -0.975 RESID 455 (A): CA 55.346 55.346 55.537 -0.191 RESID 455 (A): CB 17.074 17.074 18.091 -1.017 RESID 455 (A): H 8.255 8.255 7.884 0.371 RESID 456 (V): N 116.760 116.760 118.853 -2.093 RESID 456 (V): C 177.513 177.513 178.145 -0.632 RESID 456 (V): CA 66.494 66.494 66.975 -0.481 RESID 456 (V): CB 30.226 30.226 31.356 -1.130 RESID 456 (V): H 8.215 8.215 7.835 0.380 RESID 457 (L): N 119.491 119.491 119.914 -0.423 RESID 457 (L): C 179.589 179.589 179.345 0.244 RESID 457 (L): CA 58.056 58.056 58.076 -0.020 RESID 457 (L): CB 40.414 40.414 41.631 -1.217 RESID 457 (L): H 8.157 8.157 7.536 0.621 RESID 458 (L): N 118.534 118.534 119.060 -0.526 RESID 458 (L): C 178.949 178.949 178.956 -0.007 RESID 458 (L): CA 57.395 57.395 57.884 -0.489 RESID 458 (L): CB 40.615 40.615 41.417 -0.802 RESID 458 (L): H 8.562 8.562 8.275 0.287 RESID 459 (A): N 122.364 122.364 122.557 -0.193 RESID 459 (A): C 179.842 179.842 179.787 0.055 RESID 459 (A): CA 55.173 55.173 55.250 -0.077 RESID 459 (A): CB 17.083 17.083 18.343 -1.260 RESID 459 (A): H 8.403 8.403 8.350 0.053 RESID 460 (L): N 118.056 118.056 119.351 -1.295 RESID 460 (L): C 179.308 179.308 179.344 -0.036 RESID 460 (L): CA 57.673 57.673 57.806 -0.133 RESID 460 (L): CB 40.414 40.414 41.546 -1.132 RESID 460 (L): H 8.530 8.530 7.951 0.579 RESID 461 (R): N 119.570 119.570 119.667 -0.097 RESID 461 (R): C 178.608 178.608 178.642 -0.034 RESID 461 (R): CA 57.818 57.818 59.132 -1.314 RESID 461 (R): CB 28.607 28.607 29.957 -1.350 RESID 461 (R): H 8.051 8.051 7.655 0.396 RESID 462 (F): N 118.758 118.758 121.239 -2.481 RESID 462 (F): C 177.180 177.180 177.674 -0.494 RESID 462 (F): CA 60.701 60.701 61.659 -0.958 RESID 462 (F): CB 38.530 38.530 39.181 -0.651 RESID 462 (F): H 8.463 8.463 8.349 0.114 RESID 463 (C): N 116.550 116.550 117.590 -1.040 RESID 463 (C): C 176.092 176.092 177.516 -1.424 RESID 463 (C): CA 62.129 62.129 61.880 0.249 RESID 463 (C): CB 26.966 26.966 26.998 -0.032 RESID 463 (C): H 8.317 8.317 9.068 -0.751 RESID 464 (G): N 107.731 107.731 109.900 -2.169 RESID 464 (G): C 174.972 174.972 176.084 -1.112 RESID 464 (G): CA 46.074 46.074 46.999 -0.925 RESID 464 (G): H 8.079 8.079 8.280 -0.201 RESID 465 (I): N 120.035 120.035 121.848 -1.813 RESID 465 (I): C 176.563 176.563 177.222 -0.659 RESID 465 (I): CA 62.500 62.500 64.388 -1.888 RESID 465 (I): CB 37.409 37.409 37.843 -0.434 RESID 465 (I): H 7.771 7.771 7.358 0.413 RESID 466 (Y): N 118.754 118.754 116.255 2.499 RESID 466 (Y): C 176.313 176.313 177.047 -0.734 RESID 466 (Y): CA 58.506 58.506 59.450 -0.944 RESID 466 (Y): CB 37.917 37.917 38.883 -0.966 RESID 466 (Y): H 7.830 7.830 7.324 0.506 RESID 467 (G): N 108.001 108.001 107.257 0.744 RESID 467 (G): C 174.271 174.271 174.508 -0.237 RESID 467 (G): CA 45.624 45.624 45.356 0.268 RESID 467 (G): H 7.912 7.912 8.202 -0.290 RESID 468 (Y): N 119.906 119.906 117.490 2.416 RESID 468 (Y): C 175.743 175.743 174.286 1.457 RESID 468 (Y): CA 58.268 58.268 60.222 -1.954 RESID 468 (Y): CB 37.613 37.613 37.994 -0.381 RESID 468 (Y): H 7.891 7.891 8.239 -0.348 RESID 469 (R): N 120.994 120.994 118.033 2.961 RESID 469 (R): C 175.945 175.945 174.756 1.189 RESID 469 (R): CA 55.536 55.536 54.480 1.056 RESID 469 (R): CB 30.035 30.035 33.170 -3.135 RESID 469 (R): H 7.868 7.868 7.409 0.459 RESID 470 (L): N 121.404 121.404 122.904 -1.500 RESID 470 (L): C 176.689 176.689 176.921 -0.232 RESID 470 (L): CA 54.908 54.908 54.127 0.781 RESID 470 (L): CB 41.077 41.077 42.840 -1.763 RESID 470 (L): H 7.906 7.906 8.342 -0.436 RESID 471 (R): N 120.513 120.513 122.777 -2.264 RESID 471 (R): C 175.778 175.778 175.827 -0.049 RESID 471 (R): CA 55.358 55.358 55.379 -0.021 RESID 471 (R): CB 29.982 29.982 31.329 -1.347 RESID 471 (R): H 7.902 7.902 8.483 -0.581 RESID 472 (R): N 122.770 122.770 122.533 0.237 RESID 472 (R): C 175.428 175.428 176.252 -0.824 RESID 472 (R): CA 55.596 55.596 56.108 -0.512 RESID 472 (R): CB 29.982 29.982 30.843 -0.861 RESID 472 (R): H 8.220 8.220 8.504 -0.284 N HA C CA CB H RESID 432 (R): 1.127 ----- 0.725 -0.580 -0.944 0.766 RESID 433 (S): -2.032 ----- 1.028 -0.142 -0.751 0.086 RESID 434 (W): 1.262 ----- -0.023 0.444 -2.087 0.012 RESID 435 (D): -4.765 ----- -0.928 -0.668 -3.137 -0.459 RESID 436 (T): -1.759 ----- -0.629 1.154 -1.642 -0.363 RESID 437 (E): -0.186 ----- -0.086 -1.992 -2.255 -0.688 RESID 438 (S): 6.021 ----- -0.245 1.077 -2.522 0.604 RESID 439 (V): -0.339 ----- -0.191 -2.252 0.355 -0.597 RESID 440 (L): 3.912 ----- ----- 2.309 -9.630 0.316 RESID 442 (M): ----- ----- 0.251 ----- ----- ----- RESID 443 (W): -0.549 ----- ----- -0.151 0.850 -0.321 RESID 444 (V): ----- ----- -0.729 0.321 ----- ----- RESID 445 (L): 0.143 ----- -0.328 -0.054 -1.089 0.392 RESID 446 (A): -2.784 ----- -0.887 0.050 -1.171 0.626 RESID 447 (L): -2.153 ----- -0.566 -0.046 -1.340 -0.008 RESID 448 (I): -0.421 ----- -0.553 -0.113 -1.341 0.663 RESID 449 (V): -1.056 ----- 1.151 -0.167 -1.438 0.774 RESID 450 (I): 2.556 ----- -0.653 0.365 -1.022 1.146 RESID 451 (F): 0.533 ----- -0.651 -1.114 -0.329 0.965 RESID 452 (L): -0.644 ----- -1.263 -0.534 -0.666 0.659 RESID 453 (T): -0.609 ----- -0.644 0.854 -1.710 -0.077 RESID 454 (I): -1.504 ----- 0.115 1.762 -1.046 -0.150 RESID 455 (A): -1.495 ----- -0.975 -0.191 -1.017 0.371 RESID 456 (V): -2.093 ----- -0.632 -0.481 -1.130 0.380 RESID 457 (L): -0.423 ----- 0.244 -0.020 -1.217 0.621 RESID 458 (L): -0.526 ----- -0.007 -0.489 -0.802 0.287 RESID 459 (A): -0.193 ----- 0.055 -0.077 -1.260 0.053 RESID 460 (L): -1.295 ----- -0.036 -0.133 -1.132 0.579 RESID 461 (R): -0.097 ----- -0.034 -1.314 -1.350 0.396 RESID 462 (F): -2.481 ----- -0.494 -0.958 -0.651 0.114 RESID 463 (C): -1.040 ----- -1.424 0.249 -0.032 -0.751 RESID 464 (G): -2.169 ----- -1.112 -0.925 ----- -0.201 RESID 465 (I): -1.813 ----- -0.659 -1.888 -0.434 0.413 RESID 466 (Y): 2.499 ----- -0.734 -0.944 -0.966 0.506 RESID 467 (G): 0.744 ----- -0.237 0.268 ----- -0.290 RESID 468 (Y): 2.416 ----- 1.457 -1.954 -0.381 -0.348 RESID 469 (R): 2.961 ----- 1.189 1.056 -3.135 0.459 RESID 470 (L): -1.500 ----- -0.232 0.781 -1.763 -0.436 RESID 471 (R): -2.264 ----- -0.049 -0.021 -1.347 -0.581 RESID 472 (R): 0.237 ----- -0.824 -0.512 -0.861 -0.284 DATA CS_STAT_INFO N RMS: 2.042 ppm Count: 39 Average Difference: 0.271 +/- 2.050 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.716 ppm Count: 39 Average Difference: 0.265 +/- 0.674 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 40 Average Difference: 0.188 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 2.104 ppm Count: 37 Average Difference: 1.374 +/- 1.614 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 39 Average Difference: -0.155 +/- 0.491 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 121.286 0.186 RESID 431 (K): C 176.470 176.470 176.532 -0.062 RESID 431 (K): CA 56.046 56.046 56.896 -0.850 RESID 431 (K): CB 32.213 32.213 32.793 -0.580 RESID 431 (K): H 8.503 8.503 8.046 0.457 RESID 432 (R): N 122.845 122.845 119.846 2.999 RESID 432 (R): C 176.155 176.155 175.631 0.524 RESID 432 (R): CA 55.385 55.385 55.472 -0.087 RESID 432 (R): CB 29.615 29.615 31.281 -1.666 RESID 432 (R): H 8.403 8.403 8.125 0.278 RESID 433 (S): N 117.709 117.709 118.615 -0.906 RESID 433 (S): C 174.350 174.350 174.779 -0.429 RESID 433 (S): CA 57.970 57.970 58.428 -0.458 RESID 433 (S): CB 63.389 63.389 63.498 -0.109 RESID 433 (S): H 8.219 8.219 8.364 -0.145 RESID 434 (W): N 122.436 122.436 120.741 1.695 RESID 434 (W): C 175.682 175.682 174.985 0.697 RESID 434 (W): CA 56.945 56.945 56.842 0.103 RESID 434 (W): CB 28.749 28.749 29.078 -0.329 RESID 434 (W): H 8.143 8.143 8.400 -0.257 RESID 435 (D): N 119.681 119.681 121.826 -2.145 RESID 435 (D): C 175.734 175.734 176.745 -1.011 RESID 435 (D): CA 53.097 53.097 53.934 -0.837 RESID 435 (D): CB 38.446 38.446 40.949 -2.502 RESID 435 (D): H 8.107 8.107 8.499 -0.392 RESID 436 (T): N 113.878 113.878 114.669 -0.791 RESID 436 (T): C 174.841 174.841 174.931 -0.090 RESID 436 (T): CA 62.342 62.342 63.612 -1.270 RESID 436 (T): CB 68.789 68.789 69.538 -0.749 RESID 436 (T): H 7.890 7.890 8.491 -0.601 RESID 437 (E): N 121.040 121.040 120.946 0.094 RESID 437 (E): C 176.085 176.085 174.962 1.123 RESID 437 (E): CA 56.271 56.271 55.839 0.432 RESID 437 (E): CB 27.760 27.760 31.457 -3.697 RESID 437 (E): H 8.178 8.178 8.005 0.173 RESID 438 (S): N 115.041 115.041 118.168 -3.127 RESID 438 (S): C 174.622 174.622 174.064 0.558 RESID 438 (S): CA 58.337 58.337 57.889 0.448 RESID 438 (S): CB 63.257 63.257 64.631 -1.374 RESID 438 (S): H 8.014 8.014 8.286 -0.272 RESID 439 (V): N 119.164 119.164 121.029 -1.865 RESID 439 (V): C 175.866 175.866 175.426 0.440 RESID 439 (V): CA 62.223 62.223 64.675 -2.452 RESID 439 (V): CB 31.602 31.602 32.016 -0.414 RESID 439 (V): H 7.867 7.867 8.306 -0.439 RESID 440 (L): N 122.292 122.292 120.706 1.586 RESID 440 (L): CA 54.619 54.619 52.260 2.359 RESID 440 (L): CB 31.602 31.602 42.708 -11.106 RESID 440 (L): H 7.951 7.951 7.650 0.301 RESID 442 (M): C 178.354 178.354 178.325 0.029 RESID 443 (W): N 117.586 117.586 118.967 -1.381 RESID 443 (W): CA 59.593 59.593 59.998 -0.405 RESID 443 (W): CB 28.461 28.461 27.529 0.932 RESID 443 (W): H 8.163 8.163 8.356 -0.193 RESID 444 (V): C 177.425 177.425 177.472 -0.047 RESID 444 (V): CA 65.850 65.850 64.363 1.487 RESID 445 (L): N 119.396 119.396 121.434 -2.038 RESID 445 (L): C 178.275 178.275 178.255 0.020 RESID 445 (L): CA 57.792 57.792 57.630 0.162 RESID 445 (L): CB 40.192 40.192 41.119 -0.927 RESID 445 (L): H 7.598 7.598 7.173 0.425 RESID 446 (A): N 119.287 119.287 121.661 -2.374 RESID 446 (A): C 178.827 178.827 179.779 -0.952 RESID 446 (A): CA 55.134 55.134 55.071 0.063 RESID 446 (A): CB 17.032 17.032 18.181 -1.149 RESID 446 (A): H 8.360 8.360 7.665 0.695 RESID 447 (L): N 117.101 117.101 119.185 -2.084 RESID 447 (L): C 178.564 178.564 179.137 -0.573 RESID 447 (L): CA 57.818 57.818 57.842 -0.024 RESID 447 (L): CB 40.615 40.615 41.939 -1.324 RESID 447 (L): H 7.906 7.906 7.732 0.174 RESID 448 (I): N 118.874 118.874 119.296 -0.422 RESID 448 (I): C 177.504 177.504 178.061 -0.557 RESID 448 (I): CA 65.667 65.667 65.756 -0.089 RESID 448 (I): CB 36.492 36.492 37.815 -1.323 RESID 448 (I): H 8.206 8.206 7.567 0.639 RESID 449 (V): N 118.932 118.932 120.191 -1.259 RESID 449 (V): C 179.107 179.107 178.091 1.016 RESID 449 (V): CA 66.917 66.917 66.994 -0.077 RESID 449 (V): CB 30.226 30.226 31.637 -1.411 RESID 449 (V): H 8.271 8.271 7.510 0.761 RESID 450 (I): N 123.013 123.013 120.107 2.906 RESID 450 (I): C 177.092 177.092 178.084 -0.992 RESID 450 (I): CA 65.594 65.594 63.434 2.159 RESID 450 (I): CB 36.594 36.594 36.337 0.257 RESID 450 (I): H 8.603 8.603 7.492 1.111 RESID 451 (F): N 119.352 119.352 119.235 0.117 RESID 451 (F): C 177.408 177.408 178.247 -0.839 RESID 451 (F): CA 61.389 61.389 62.396 -1.007 RESID 451 (F): CB 37.970 37.970 38.001 -0.031 RESID 451 (F): H 8.630 8.630 7.688 0.942 RESID 452 (L): N 118.462 118.462 120.069 -1.607 RESID 452 (L): C 177.959 177.959 178.588 -0.629 RESID 452 (L): CA 57.606 57.606 58.240 -0.635 RESID 452 (L): CB 40.924 40.924 41.668 -0.744 RESID 452 (L): H 8.732 8.732 8.233 0.499 RESID 453 (T): N 116.076 116.076 117.120 -1.044 RESID 453 (T): C 176.199 176.199 176.931 -0.732 RESID 453 (T): CA 67.919 67.919 67.600 0.319 RESID 453 (T): CB 67.006 67.006 68.669 -1.663 RESID 453 (T): H 8.107 8.107 8.211 -0.104 RESID 454 (I): N 120.174 120.174 121.489 -1.315 RESID 454 (I): C 176.934 176.934 177.574 -0.640 RESID 454 (I): CA 65.145 65.145 65.243 -0.098 RESID 454 (I): CB 36.595 36.595 37.667 -1.072 RESID 454 (I): H 8.050 8.050 8.463 -0.413 RESID 455 (A): N 121.197 121.197 122.708 -1.511 RESID 455 (A): C 178.897 178.897 179.649 -0.752 RESID 455 (A): CA 55.346 55.346 55.448 -0.102 RESID 455 (A): CB 17.074 17.074 18.111 -1.038 RESID 455 (A): H 8.255 8.255 8.005 0.250 RESID 456 (V): N 116.760 116.760 119.160 -2.400 RESID 456 (V): C 177.513 177.513 178.015 -0.502 RESID 456 (V): CA 66.494 66.494 66.851 -0.357 RESID 456 (V): CB 30.226 30.226 31.812 -1.586 RESID 456 (V): H 8.215 8.215 7.968 0.247 RESID 457 (L): N 119.491 119.491 119.837 -0.346 RESID 457 (L): C 179.589 179.589 179.155 0.434 RESID 457 (L): CA 58.056 58.056 57.973 0.083 RESID 457 (L): CB 40.414 40.414 41.642 -1.228 RESID 457 (L): H 8.157 8.157 7.607 0.550 RESID 458 (L): N 118.534 118.534 119.079 -0.545 RESID 458 (L): C 178.949 178.949 178.933 0.016 RESID 458 (L): CA 57.395 57.395 57.893 -0.498 RESID 458 (L): CB 40.615 40.615 41.403 -0.788 RESID 458 (L): H 8.562 8.562 8.239 0.323 RESID 459 (A): N 122.364 122.364 122.478 -0.114 RESID 459 (A): C 179.842 179.842 179.783 0.059 RESID 459 (A): CA 55.173 55.173 55.335 -0.162 RESID 459 (A): CB 17.083 17.083 18.153 -1.070 RESID 459 (A): H 8.403 8.403 8.278 0.125 RESID 460 (L): N 118.056 118.056 119.770 -1.714 RESID 460 (L): C 179.308 179.308 179.593 -0.285 RESID 460 (L): CA 57.673 57.673 57.486 0.187 RESID 460 (L): CB 40.414 40.414 41.587 -1.173 RESID 460 (L): H 8.530 8.530 7.942 0.588 RESID 461 (R): N 119.570 119.570 118.953 0.617 RESID 461 (R): C 178.608 178.608 178.522 0.086 RESID 461 (R): CA 57.818 57.818 58.641 -0.823 RESID 461 (R): CB 28.607 28.607 29.754 -1.147 RESID 461 (R): H 8.051 8.051 7.658 0.393 RESID 462 (F): N 118.758 118.758 121.003 -2.245 RESID 462 (F): C 177.180 177.180 177.783 -0.603 RESID 462 (F): CA 60.701 60.701 61.379 -0.678 RESID 462 (F): CB 38.530 38.530 39.354 -0.824 RESID 462 (F): H 8.463 8.463 8.477 -0.014 RESID 463 (C): N 116.550 116.550 116.893 -0.343 RESID 463 (C): C 176.092 176.092 177.355 -1.263 RESID 463 (C): CA 62.129 62.129 60.715 1.414 RESID 463 (C): CB 26.966 26.966 27.929 -0.963 RESID 463 (C): H 8.317 8.317 9.096 -0.779 RESID 464 (G): N 107.731 107.731 110.684 -2.953 RESID 464 (G): C 174.972 174.972 175.841 -0.869 RESID 464 (G): CA 46.074 46.074 46.958 -0.884 RESID 464 (G): H 8.079 8.079 8.368 -0.289 RESID 465 (I): N 120.035 120.035 120.895 -0.860 RESID 465 (I): C 176.563 176.563 177.254 -0.691 RESID 465 (I): CA 62.500 62.500 63.364 -0.864 RESID 465 (I): CB 37.409 37.409 38.066 -0.657 RESID 465 (I): H 7.771 7.771 7.312 0.459 RESID 466 (Y): N 118.754 118.754 117.122 1.632 RESID 466 (Y): C 176.313 176.313 176.659 -0.346 RESID 466 (Y): CA 58.506 58.506 59.194 -0.688 RESID 466 (Y): CB 37.917 37.917 38.823 -0.906 RESID 466 (Y): H 7.830 7.830 7.342 0.488 RESID 467 (G): N 108.001 108.001 105.894 2.107 RESID 467 (G): C 174.271 174.271 174.989 -0.718 RESID 467 (G): CA 45.624 45.624 45.359 0.265 RESID 467 (G): H 7.912 7.912 8.004 -0.092 RESID 468 (Y): N 119.906 119.906 118.555 1.351 RESID 468 (Y): C 175.743 175.743 176.578 -0.835 RESID 468 (Y): CA 58.268 58.268 57.466 0.802 RESID 468 (Y): CB 37.613 37.613 38.133 -0.520 RESID 468 (Y): H 7.891 7.891 8.189 -0.298 RESID 469 (R): N 120.994 120.994 119.661 1.333 RESID 469 (R): C 175.945 175.945 176.110 -0.165 RESID 469 (R): CA 55.536 55.536 57.791 -2.255 RESID 469 (R): CB 30.035 30.035 30.299 -0.264 RESID 469 (R): H 7.868 7.868 7.932 -0.064 RESID 470 (L): N 121.404 121.404 120.034 1.370 RESID 470 (L): C 176.689 176.689 176.953 -0.264 RESID 470 (L): CA 54.908 54.908 53.289 1.619 RESID 470 (L): CB 41.077 41.077 43.752 -2.675 RESID 470 (L): H 7.906 7.906 7.670 0.236 RESID 471 (R): N 120.513 120.513 126.107 -5.594 RESID 471 (R): C 175.778 175.778 176.593 -0.815 RESID 471 (R): CA 55.358 55.358 57.941 -2.583 RESID 471 (R): CB 29.982 29.982 30.639 -0.657 RESID 471 (R): H 7.902 7.902 8.633 -0.731 RESID 472 (R): N 122.770 122.770 119.846 2.924 RESID 472 (R): C 175.428 175.428 175.027 0.401 RESID 472 (R): CA 55.596 55.596 55.316 0.279 RESID 472 (R): CB 29.982 29.982 31.487 -1.505 RESID 472 (R): H 8.220 8.220 7.905 0.315 N HA C CA CB H RESID 432 (R): 2.999 ----- 0.524 -0.087 -1.666 0.278 RESID 433 (S): -0.906 ----- -0.429 -0.458 -0.109 -0.145 RESID 434 (W): 1.695 ----- 0.697 0.103 -0.329 -0.257 RESID 435 (D): -2.145 ----- -1.011 -0.837 -2.502 -0.392 RESID 436 (T): -0.791 ----- -0.090 -1.270 -0.749 -0.601 RESID 437 (E): 0.094 ----- 1.123 0.432 -3.697 0.173 RESID 438 (S): -3.127 ----- 0.558 0.448 -1.374 -0.272 RESID 439 (V): -1.865 ----- 0.440 -2.452 -0.414 -0.439 RESID 440 (L): 1.586 ----- ----- 2.359 -11.106 0.301 RESID 442 (M): ----- ----- 0.029 ----- ----- ----- RESID 443 (W): -1.381 ----- ----- -0.405 0.932 -0.193 RESID 444 (V): ----- ----- -0.047 1.487 ----- ----- RESID 445 (L): -2.038 ----- 0.020 0.162 -0.927 0.425 RESID 446 (A): -2.374 ----- -0.952 0.063 -1.149 0.695 RESID 447 (L): -2.084 ----- -0.573 -0.024 -1.324 0.174 RESID 448 (I): -0.422 ----- -0.557 -0.089 -1.323 0.639 RESID 449 (V): -1.259 ----- 1.016 -0.077 -1.411 0.761 RESID 450 (I): 2.906 ----- -0.992 2.159 0.257 1.111 RESID 451 (F): 0.117 ----- -0.839 -1.007 -0.031 0.942 RESID 452 (L): -1.607 ----- -0.629 -0.635 -0.744 0.499 RESID 453 (T): -1.044 ----- -0.732 0.319 -1.663 -0.104 RESID 454 (I): -1.315 ----- -0.640 -0.098 -1.072 -0.413 RESID 455 (A): -1.511 ----- -0.752 -0.102 -1.038 0.250 RESID 456 (V): -2.400 ----- -0.502 -0.357 -1.586 0.247 RESID 457 (L): -0.346 ----- 0.434 0.083 -1.228 0.550 RESID 458 (L): -0.545 ----- 0.016 -0.498 -0.788 0.323 RESID 459 (A): -0.114 ----- 0.059 -0.162 -1.070 0.125 RESID 460 (L): -1.714 ----- -0.285 0.187 -1.173 0.588 RESID 461 (R): 0.617 ----- 0.086 -0.823 -1.147 0.393 RESID 462 (F): -2.245 ----- -0.603 -0.678 -0.824 -0.014 RESID 463 (C): -0.343 ----- -1.263 1.414 -0.963 -0.779 RESID 464 (G): -2.953 ----- -0.869 -0.884 ----- -0.289 RESID 465 (I): -0.860 ----- -0.691 -0.864 -0.657 0.459 RESID 466 (Y): 1.632 ----- -0.346 -0.688 -0.906 0.488 RESID 467 (G): 2.107 ----- -0.718 0.265 ----- -0.092 RESID 468 (Y): 1.351 ----- -0.835 0.802 -0.520 -0.298 RESID 469 (R): 1.333 ----- -0.165 -2.255 -0.264 -0.064 RESID 470 (L): 1.370 ----- -0.264 1.619 -2.675 0.236 RESID 471 (R): -5.594 ----- -0.815 -2.583 -0.657 -0.731 RESID 472 (R): 2.924 ----- 0.401 0.279 -1.505 0.315 DATA CS_STAT_INFO N RMS: 1.923 ppm Count: 39 Average Difference: 0.515 +/- 1.877 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.638 ppm Count: 39 Average Difference: 0.263 +/- 0.589 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 40 Average Difference: 0.150 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 2.235 ppm Count: 37 Average Difference: 1.297 +/- 1.845 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 39 Average Difference: -0.137 +/- 0.453 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 119.909 1.563 RESID 431 (K): C 176.470 176.470 177.907 -1.437 RESID 431 (K): CA 56.046 56.046 57.835 -1.789 RESID 431 (K): CB 32.213 32.213 32.466 -0.253 RESID 431 (K): H 8.503 8.503 8.312 0.191 RESID 432 (R): N 122.845 122.845 118.654 4.191 RESID 432 (R): C 176.155 176.155 176.489 -0.334 RESID 432 (R): CA 55.385 55.385 57.113 -1.728 RESID 432 (R): CB 29.615 29.615 30.445 -0.830 RESID 432 (R): H 8.403 8.403 8.018 0.385 RESID 433 (S): N 117.709 117.709 113.243 4.466 RESID 433 (S): C 174.350 174.350 173.949 0.401 RESID 433 (S): CA 57.970 57.970 56.258 1.712 RESID 433 (S): CB 63.389 63.389 63.872 -0.483 RESID 433 (S): H 8.219 8.219 7.635 0.584 RESID 434 (W): N 122.436 122.436 125.186 -2.750 RESID 434 (W): C 175.682 175.682 176.852 -1.170 RESID 434 (W): CA 56.945 56.945 58.563 -1.618 RESID 434 (W): CB 28.749 28.749 29.719 -0.970 RESID 434 (W): H 8.143 8.143 8.390 -0.247 RESID 435 (D): N 119.681 119.681 119.080 0.601 RESID 435 (D): C 175.734 175.734 175.962 -0.228 RESID 435 (D): CA 53.097 53.097 53.614 -0.517 RESID 435 (D): CB 38.446 38.446 41.559 -3.113 RESID 435 (D): H 8.107 8.107 7.840 0.267 RESID 436 (T): N 113.878 113.878 116.411 -2.533 RESID 436 (T): C 174.841 174.841 175.434 -0.593 RESID 436 (T): CA 62.342 62.342 60.726 1.616 RESID 436 (T): CB 68.789 68.789 70.619 -1.830 RESID 436 (T): H 7.890 7.890 7.972 -0.082 RESID 437 (E): N 121.040 121.040 120.694 0.346 RESID 437 (E): C 176.085 176.085 178.652 -2.567 RESID 437 (E): CA 56.271 56.271 59.475 -3.204 RESID 437 (E): CB 27.760 27.760 29.495 -1.735 RESID 437 (E): H 8.178 8.178 8.910 -0.732 RESID 438 (S): N 115.041 115.041 115.880 -0.839 RESID 438 (S): C 174.622 174.622 175.925 -1.303 RESID 438 (S): CA 58.337 58.337 61.418 -3.081 RESID 438 (S): CB 63.257 63.257 63.017 0.240 RESID 438 (S): H 8.014 8.014 8.491 -0.477 RESID 439 (V): N 119.164 119.164 116.705 2.459 RESID 439 (V): C 175.866 175.866 175.557 0.309 RESID 439 (V): CA 62.223 62.223 64.530 -2.307 RESID 439 (V): CB 31.602 31.602 32.295 -0.693 RESID 439 (V): H 7.867 7.867 7.511 0.356 RESID 440 (L): N 122.292 122.292 122.160 0.132 RESID 440 (L): CA 54.619 54.619 52.366 2.253 RESID 440 (L): CB 31.602 31.602 43.310 -11.708 RESID 440 (L): H 7.951 7.951 7.570 0.381 RESID 442 (M): C 178.354 178.354 178.240 0.114 RESID 443 (W): N 117.586 117.586 118.539 -0.953 RESID 443 (W): CA 59.593 59.593 59.801 -0.208 RESID 443 (W): CB 28.461 28.461 27.920 0.541 RESID 443 (W): H 8.163 8.163 7.982 0.181 RESID 444 (V): C 177.425 177.425 177.854 -0.429 RESID 444 (V): CA 65.850 65.850 65.550 0.300 RESID 445 (L): N 119.396 119.396 119.424 -0.028 RESID 445 (L): C 178.275 178.275 178.751 -0.476 RESID 445 (L): CA 57.792 57.792 57.850 -0.058 RESID 445 (L): CB 40.192 40.192 41.299 -1.107 RESID 445 (L): H 7.598 7.598 7.466 0.132 RESID 446 (A): N 119.287 119.287 121.950 -2.663 RESID 446 (A): C 178.827 178.827 179.744 -0.917 RESID 446 (A): CA 55.134 55.134 55.100 0.034 RESID 446 (A): CB 17.032 17.032 18.193 -1.161 RESID 446 (A): H 8.360 8.360 7.906 0.454 RESID 447 (L): N 117.101 117.101 119.178 -2.077 RESID 447 (L): C 178.564 178.564 179.117 -0.553 RESID 447 (L): CA 57.818 57.818 57.813 0.005 RESID 447 (L): CB 40.615 40.615 41.975 -1.360 RESID 447 (L): H 7.906 7.906 7.763 0.143 RESID 448 (I): N 118.874 118.874 119.178 -0.304 RESID 448 (I): C 177.504 177.504 178.035 -0.531 RESID 448 (I): CA 65.667 65.667 65.567 0.100 RESID 448 (I): CB 36.492 36.492 37.859 -1.367 RESID 448 (I): H 8.206 8.206 7.699 0.507 RESID 449 (V): N 118.932 118.932 118.166 0.766 RESID 449 (V): C 179.107 179.107 178.115 0.992 RESID 449 (V): CA 66.917 66.917 66.237 0.680 RESID 449 (V): CB 30.226 30.226 31.143 -0.917 RESID 449 (V): H 8.271 8.271 7.670 0.602 RESID 450 (I): N 123.013 123.013 121.445 1.568 RESID 450 (I): C 177.092 177.092 178.060 -0.968 RESID 450 (I): CA 65.594 65.594 62.995 2.599 RESID 450 (I): CB 36.594 36.594 36.091 0.503 RESID 450 (I): H 8.603 8.603 7.489 1.114 RESID 451 (F): N 119.352 119.352 119.244 0.108 RESID 451 (F): C 177.408 177.408 178.409 -1.001 RESID 451 (F): CA 61.389 61.389 62.383 -0.994 RESID 451 (F): CB 37.970 37.970 38.158 -0.188 RESID 451 (F): H 8.630 8.630 7.623 1.007 RESID 452 (L): N 118.462 118.462 119.219 -0.757 RESID 452 (L): C 177.959 177.959 179.255 -1.296 RESID 452 (L): CA 57.606 57.606 57.998 -0.392 RESID 452 (L): CB 40.924 40.924 40.634 0.290 RESID 452 (L): H 8.732 8.732 7.830 0.902 RESID 453 (T): N 116.076 116.076 116.781 -0.705 RESID 453 (T): C 176.199 176.199 176.906 -0.707 RESID 453 (T): CA 67.919 67.919 67.196 0.723 RESID 453 (T): CB 67.006 67.006 68.448 -1.442 RESID 453 (T): H 8.107 8.107 8.196 -0.089 RESID 454 (I): N 120.174 120.174 121.070 -0.896 RESID 454 (I): C 176.934 176.934 177.398 -0.464 RESID 454 (I): CA 65.145 65.145 65.369 -0.224 RESID 454 (I): CB 36.595 36.595 37.512 -0.917 RESID 454 (I): H 8.050 8.050 8.201 -0.151 RESID 455 (A): N 121.197 121.197 122.627 -1.430 RESID 455 (A): C 178.897 178.897 179.662 -0.765 RESID 455 (A): CA 55.346 55.346 55.388 -0.042 RESID 455 (A): CB 17.074 17.074 17.999 -0.925 RESID 455 (A): H 8.255 8.255 7.809 0.446 RESID 456 (V): N 116.760 116.760 119.127 -2.367 RESID 456 (V): C 177.513 177.513 177.930 -0.417 RESID 456 (V): CA 66.494 66.494 66.703 -0.209 RESID 456 (V): CB 30.226 30.226 31.774 -1.548 RESID 456 (V): H 8.215 8.215 7.606 0.609 RESID 457 (L): N 119.491 119.491 120.035 -0.544 RESID 457 (L): C 179.589 179.589 179.148 0.441 RESID 457 (L): CA 58.056 58.056 57.963 0.093 RESID 457 (L): CB 40.414 40.414 41.596 -1.182 RESID 457 (L): H 8.157 8.157 7.507 0.650 RESID 458 (L): N 118.534 118.534 119.025 -0.491 RESID 458 (L): C 178.949 178.949 178.917 0.032 RESID 458 (L): CA 57.395 57.395 57.860 -0.465 RESID 458 (L): CB 40.615 40.615 41.384 -0.769 RESID 458 (L): H 8.562 8.562 8.266 0.296 RESID 459 (A): N 122.364 122.364 122.243 0.121 RESID 459 (A): C 179.842 179.842 179.854 -0.012 RESID 459 (A): CA 55.173 55.173 55.181 -0.008 RESID 459 (A): CB 17.083 17.083 18.131 -1.048 RESID 459 (A): H 8.403 8.403 8.064 0.339 RESID 460 (L): N 118.056 118.056 119.051 -0.995 RESID 460 (L): C 179.308 179.308 179.253 0.055 RESID 460 (L): CA 57.673 57.673 57.609 0.064 RESID 460 (L): CB 40.414 40.414 41.539 -1.125 RESID 460 (L): H 8.530 8.530 7.899 0.631 RESID 461 (R): N 119.570 119.570 119.701 -0.131 RESID 461 (R): C 178.608 178.608 178.730 -0.122 RESID 461 (R): CA 57.818 57.818 59.200 -1.382 RESID 461 (R): CB 28.607 28.607 29.849 -1.242 RESID 461 (R): H 8.051 8.051 7.568 0.483 RESID 462 (F): N 118.758 118.758 120.262 -1.504 RESID 462 (F): C 177.180 177.180 178.262 -1.082 RESID 462 (F): CA 60.701 60.701 61.450 -0.749 RESID 462 (F): CB 38.530 38.530 39.076 -0.546 RESID 462 (F): H 8.463 8.463 8.000 0.463 RESID 463 (C): N 116.550 116.550 118.382 -1.832 RESID 463 (C): C 176.092 176.092 177.172 -1.080 RESID 463 (C): CA 62.129 62.129 62.663 -0.534 RESID 463 (C): CB 26.966 26.966 26.896 0.070 RESID 463 (C): H 8.317 8.317 8.355 -0.038 RESID 464 (G): N 107.731 107.731 109.357 -1.626 RESID 464 (G): C 174.972 174.972 175.775 -0.803 RESID 464 (G): CA 46.074 46.074 47.098 -1.024 RESID 464 (G): H 8.079 8.079 8.493 -0.414 RESID 465 (I): N 120.035 120.035 120.326 -0.291 RESID 465 (I): C 176.563 176.563 177.355 -0.792 RESID 465 (I): CA 62.500 62.500 62.954 -0.454 RESID 465 (I): CB 37.409 37.409 36.737 0.672 RESID 465 (I): H 7.771 7.771 7.472 0.299 RESID 466 (Y): N 118.754 118.754 117.348 1.406 RESID 466 (Y): C 176.313 176.313 176.862 -0.549 RESID 466 (Y): CA 58.506 58.506 59.576 -1.070 RESID 466 (Y): CB 37.917 37.917 38.639 -0.722 RESID 466 (Y): H 7.830 7.830 7.612 0.218 RESID 467 (G): N 108.001 108.001 104.570 3.431 RESID 467 (G): C 174.271 174.271 174.472 -0.201 RESID 467 (G): CA 45.624 45.624 44.883 0.741 RESID 467 (G): H 7.912 7.912 7.690 0.222 RESID 468 (Y): N 119.906 119.906 119.232 0.674 RESID 468 (Y): C 175.743 175.743 174.332 1.411 RESID 468 (Y): CA 58.268 58.268 58.550 -0.282 RESID 468 (Y): CB 37.613 37.613 38.662 -1.049 RESID 468 (Y): H 7.891 7.891 8.041 -0.150 RESID 469 (R): N 120.994 120.994 126.680 -5.686 RESID 469 (R): C 175.945 175.945 174.836 1.109 RESID 469 (R): CA 55.536 55.536 55.240 0.296 RESID 469 (R): CB 30.035 30.035 30.945 -0.910 RESID 469 (R): H 7.868 7.868 7.973 -0.105 RESID 470 (L): N 121.404 121.404 124.995 -3.591 RESID 470 (L): C 176.689 176.689 177.084 -0.395 RESID 470 (L): CA 54.908 54.908 53.977 0.931 RESID 470 (L): CB 41.077 41.077 42.941 -1.864 RESID 470 (L): H 7.906 7.906 8.428 -0.522 RESID 471 (R): N 120.513 120.513 122.924 -2.411 RESID 471 (R): C 175.778 175.778 177.382 -1.604 RESID 471 (R): CA 55.358 55.358 58.340 -2.982 RESID 471 (R): CB 29.982 29.982 30.309 -0.327 RESID 471 (R): H 7.902 7.902 8.649 -0.747 RESID 472 (R): N 122.770 122.770 119.554 3.216 RESID 472 (R): C 175.428 175.428 176.581 -1.153 RESID 472 (R): CA 55.596 55.596 57.127 -1.531 RESID 472 (R): CB 29.982 29.982 30.180 -0.198 RESID 472 (R): H 8.220 8.220 8.181 0.039 N HA C CA CB H RESID 432 (R): 4.191 ----- -0.334 -1.728 -0.830 0.385 RESID 433 (S): 4.466 ----- 0.401 1.712 -0.483 0.584 RESID 434 (W): -2.750 ----- -1.170 -1.618 -0.970 -0.247 RESID 435 (D): 0.601 ----- -0.228 -0.517 -3.113 0.267 RESID 436 (T): -2.533 ----- -0.593 1.616 -1.830 -0.082 RESID 437 (E): 0.346 ----- -2.567 -3.204 -1.735 -0.732 RESID 438 (S): -0.839 ----- -1.303 -3.081 0.240 -0.477 RESID 439 (V): 2.459 ----- 0.309 -2.307 -0.693 0.356 RESID 440 (L): 0.132 ----- ----- 2.253 -11.708 0.381 RESID 442 (M): ----- ----- 0.114 ----- ----- ----- RESID 443 (W): -0.953 ----- ----- -0.208 0.541 0.181 RESID 444 (V): ----- ----- -0.429 0.300 ----- ----- RESID 445 (L): -0.028 ----- -0.476 -0.058 -1.107 0.132 RESID 446 (A): -2.663 ----- -0.917 0.034 -1.161 0.454 RESID 447 (L): -2.077 ----- -0.553 0.005 -1.360 0.143 RESID 448 (I): -0.304 ----- -0.531 0.100 -1.367 0.507 RESID 449 (V): 0.766 ----- 0.992 0.680 -0.917 0.602 RESID 450 (I): 1.568 ----- -0.968 2.599 0.503 1.114 RESID 451 (F): 0.108 ----- -1.001 -0.994 -0.188 1.007 RESID 452 (L): -0.757 ----- -1.296 -0.392 0.290 0.902 RESID 453 (T): -0.705 ----- -0.707 0.723 -1.442 -0.089 RESID 454 (I): -0.896 ----- -0.464 -0.224 -0.917 -0.151 RESID 455 (A): -1.430 ----- -0.765 -0.042 -0.925 0.446 RESID 456 (V): -2.367 ----- -0.417 -0.209 -1.548 0.609 RESID 457 (L): -0.544 ----- 0.441 0.093 -1.182 0.650 RESID 458 (L): -0.491 ----- 0.032 -0.465 -0.769 0.296 RESID 459 (A): 0.121 ----- -0.012 -0.008 -1.048 0.339 RESID 460 (L): -0.995 ----- 0.055 0.064 -1.125 0.631 RESID 461 (R): -0.131 ----- -0.122 -1.382 -1.242 0.483 RESID 462 (F): -1.504 ----- -1.082 -0.749 -0.546 0.463 RESID 463 (C): -1.832 ----- -1.080 -0.534 0.070 -0.038 RESID 464 (G): -1.626 ----- -0.803 -1.024 ----- -0.414 RESID 465 (I): -0.291 ----- -0.792 -0.454 0.672 0.299 RESID 466 (Y): 1.406 ----- -0.549 -1.070 -0.722 0.218 RESID 467 (G): 3.431 ----- -0.201 0.741 ----- 0.222 RESID 468 (Y): 0.674 ----- 1.411 -0.282 -1.049 -0.150 RESID 469 (R): -5.686 ----- 1.109 0.296 -0.910 -0.105 RESID 470 (L): -3.591 ----- -0.395 0.931 -1.864 -0.522 RESID 471 (R): -2.411 ----- -1.604 -2.982 -0.327 -0.747 RESID 472 (R): 3.216 ----- -1.153 -1.531 -0.198 0.039 DATA CS_STAT_INFO N RMS: 2.098 ppm Count: 39 Average Difference: 0.317 +/- 2.101 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 39 Average Difference: 0.489 +/- 0.770 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 40 Average Difference: 0.368 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 2.220 ppm Count: 37 Average Difference: 1.114 +/- 1.946 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 39 Average Difference: -0.209 +/- 0.437 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 122.329 -0.857 RESID 431 (K): C 176.470 176.470 175.315 1.155 RESID 431 (K): CA 56.046 56.046 55.984 0.062 RESID 431 (K): CB 32.213 32.213 33.621 -1.408 RESID 431 (K): H 8.503 8.503 8.280 0.223 RESID 432 (R): N 122.845 122.845 121.788 1.057 RESID 432 (R): C 176.155 176.155 176.233 -0.078 RESID 432 (R): CA 55.385 55.385 55.767 -0.382 RESID 432 (R): CB 29.615 29.615 31.964 -2.349 RESID 432 (R): H 8.403 8.403 8.706 -0.303 RESID 433 (S): N 117.709 117.709 116.492 1.217 RESID 433 (S): C 174.350 174.350 174.690 -0.340 RESID 433 (S): CA 57.970 57.970 59.418 -1.448 RESID 433 (S): CB 63.389 63.389 62.606 0.783 RESID 433 (S): H 8.219 8.219 8.831 -0.612 RESID 434 (W): N 122.436 122.436 122.089 0.347 RESID 434 (W): C 175.682 175.682 175.842 -0.160 RESID 434 (W): CA 56.945 56.945 58.830 -1.885 RESID 434 (W): CB 28.749 28.749 29.393 -0.644 RESID 434 (W): H 8.143 8.143 8.136 0.007 RESID 435 (D): N 119.681 119.681 119.270 0.411 RESID 435 (D): C 175.734 175.734 175.041 0.693 RESID 435 (D): CA 53.097 53.097 55.318 -2.221 RESID 435 (D): CB 38.446 38.446 40.969 -2.523 RESID 435 (D): H 8.107 8.107 7.991 0.116 RESID 436 (T): N 113.878 113.878 115.062 -1.184 RESID 436 (T): C 174.841 174.841 173.751 1.090 RESID 436 (T): CA 62.342 62.342 60.617 1.725 RESID 436 (T): CB 68.789 68.789 70.638 -1.849 RESID 436 (T): H 7.890 7.890 7.673 0.217 RESID 437 (E): N 121.040 121.040 123.826 -2.786 RESID 437 (E): C 176.085 176.085 175.584 0.501 RESID 437 (E): CA 56.271 56.271 56.988 -0.717 RESID 437 (E): CB 27.760 27.760 30.187 -2.427 RESID 437 (E): H 8.178 8.178 8.542 -0.364 RESID 438 (S): N 115.041 115.041 117.691 -2.650 RESID 438 (S): C 174.622 174.622 175.114 -0.492 RESID 438 (S): CA 58.337 58.337 57.422 0.915 RESID 438 (S): CB 63.257 63.257 65.116 -1.859 RESID 438 (S): H 8.014 8.014 8.057 -0.043 RESID 439 (V): N 119.164 119.164 120.770 -1.606 RESID 439 (V): C 175.866 175.866 175.477 0.389 RESID 439 (V): CA 62.223 62.223 63.604 -1.381 RESID 439 (V): CB 31.602 31.602 31.826 -0.224 RESID 439 (V): H 7.867 7.867 8.595 -0.728 RESID 440 (L): N 122.292 122.292 124.238 -1.946 RESID 440 (L): CA 54.619 54.619 55.421 -0.802 RESID 440 (L): CB 31.602 31.602 41.473 -9.871 RESID 440 (L): H 7.951 7.951 8.151 -0.200 RESID 442 (M): C 178.354 178.354 178.179 0.175 RESID 443 (W): N 117.586 117.586 118.834 -1.248 RESID 443 (W): CA 59.593 59.593 59.696 -0.103 RESID 443 (W): CB 28.461 28.461 27.767 0.694 RESID 443 (W): H 8.163 8.163 7.899 0.264 RESID 444 (V): C 177.425 177.425 177.917 -0.492 RESID 444 (V): CA 65.850 65.850 65.416 0.434 RESID 445 (L): N 119.396 119.396 120.750 -1.354 RESID 445 (L): C 178.275 178.275 178.268 0.007 RESID 445 (L): CA 57.792 57.792 57.752 0.040 RESID 445 (L): CB 40.192 40.192 41.196 -1.004 RESID 445 (L): H 7.598 7.598 7.626 -0.028 RESID 446 (A): N 119.287 119.287 121.817 -2.530 RESID 446 (A): C 178.827 178.827 179.725 -0.898 RESID 446 (A): CA 55.134 55.134 55.154 -0.020 RESID 446 (A): CB 17.032 17.032 18.203 -1.171 RESID 446 (A): H 8.360 8.360 7.762 0.598 RESID 447 (L): N 117.101 117.101 119.543 -2.442 RESID 447 (L): C 178.564 178.564 178.995 -0.431 RESID 447 (L): CA 57.818 57.818 58.256 -0.438 RESID 447 (L): CB 40.615 40.615 41.949 -1.334 RESID 447 (L): H 7.906 7.906 7.785 0.121 RESID 448 (I): N 118.874 118.874 119.426 -0.552 RESID 448 (I): C 177.504 177.504 178.105 -0.601 RESID 448 (I): CA 65.667 65.667 65.886 -0.219 RESID 448 (I): CB 36.492 36.492 37.803 -1.310 RESID 448 (I): H 8.206 8.206 7.582 0.624 RESID 449 (V): N 118.932 118.932 119.898 -0.966 RESID 449 (V): C 179.107 179.107 178.428 0.679 RESID 449 (V): CA 66.917 66.917 66.993 -0.076 RESID 449 (V): CB 30.226 30.226 31.742 -1.516 RESID 449 (V): H 8.271 8.271 7.576 0.695 RESID 450 (I): N 123.013 123.013 120.686 2.327 RESID 450 (I): C 177.092 177.092 177.911 -0.819 RESID 450 (I): CA 65.594 65.594 65.050 0.544 RESID 450 (I): CB 36.594 36.594 37.748 -1.154 RESID 450 (I): H 8.603 8.603 7.560 1.043 RESID 451 (F): N 119.352 119.352 118.770 0.582 RESID 451 (F): C 177.408 177.408 178.010 -0.602 RESID 451 (F): CA 61.389 61.389 62.613 -1.224 RESID 451 (F): CB 37.970 37.970 38.275 -0.305 RESID 451 (F): H 8.630 8.630 7.673 0.957 RESID 452 (L): N 118.462 118.462 119.069 -0.607 RESID 452 (L): C 177.959 177.959 178.970 -1.011 RESID 452 (L): CA 57.606 57.606 58.010 -0.404 RESID 452 (L): CB 40.924 40.924 41.481 -0.557 RESID 452 (L): H 8.732 8.732 7.988 0.744 RESID 453 (T): N 116.076 116.076 116.768 -0.692 RESID 453 (T): C 176.199 176.199 176.847 -0.648 RESID 453 (T): CA 67.919 67.919 67.052 0.867 RESID 453 (T): CB 67.006 67.006 68.657 -1.651 RESID 453 (T): H 8.107 8.107 8.136 -0.029 RESID 454 (I): N 120.174 120.174 121.398 -1.224 RESID 454 (I): C 176.934 176.934 177.387 -0.453 RESID 454 (I): CA 65.145 65.145 65.193 -0.048 RESID 454 (I): CB 36.595 36.595 37.640 -1.045 RESID 454 (I): H 8.050 8.050 8.248 -0.198 RESID 455 (A): N 121.197 121.197 122.593 -1.396 RESID 455 (A): C 178.897 178.897 179.793 -0.896 RESID 455 (A): CA 55.346 55.346 55.456 -0.110 RESID 455 (A): CB 17.074 17.074 17.972 -0.898 RESID 455 (A): H 8.255 8.255 7.817 0.438 RESID 456 (V): N 116.760 116.760 118.536 -1.776 RESID 456 (V): C 177.513 177.513 177.845 -0.332 RESID 456 (V): CA 66.494 66.494 66.828 -0.334 RESID 456 (V): CB 30.226 30.226 31.277 -1.051 RESID 456 (V): H 8.215 8.215 7.530 0.685 RESID 457 (L): N 119.491 119.491 120.101 -0.610 RESID 457 (L): C 179.589 179.589 179.372 0.217 RESID 457 (L): CA 58.056 58.056 58.302 -0.246 RESID 457 (L): CB 40.414 40.414 41.445 -1.031 RESID 457 (L): H 8.157 8.157 7.246 0.911 RESID 458 (L): N 118.534 118.534 119.635 -1.101 RESID 458 (L): C 178.949 178.949 178.880 0.069 RESID 458 (L): CA 57.395 57.395 58.220 -0.825 RESID 458 (L): CB 40.615 40.615 41.005 -0.390 RESID 458 (L): H 8.562 8.562 8.044 0.518 RESID 459 (A): N 122.364 122.364 122.136 0.228 RESID 459 (A): C 179.842 179.842 180.013 -0.171 RESID 459 (A): CA 55.173 55.173 55.139 0.034 RESID 459 (A): CB 17.083 17.083 18.099 -1.016 RESID 459 (A): H 8.403 8.403 8.011 0.392 RESID 460 (L): N 118.056 118.056 119.039 -0.983 RESID 460 (L): C 179.308 179.308 179.252 0.056 RESID 460 (L): CA 57.673 57.673 57.597 0.076 RESID 460 (L): CB 40.414 40.414 41.565 -1.151 RESID 460 (L): H 8.530 8.530 7.971 0.559 RESID 461 (R): N 119.570 119.570 119.717 -0.147 RESID 461 (R): C 178.608 178.608 178.744 -0.136 RESID 461 (R): CA 57.818 57.818 59.202 -1.384 RESID 461 (R): CB 28.607 28.607 29.839 -1.232 RESID 461 (R): H 8.051 8.051 7.614 0.436 RESID 462 (F): N 118.758 118.758 119.978 -1.220 RESID 462 (F): C 177.180 177.180 178.228 -1.048 RESID 462 (F): CA 60.701 60.701 61.402 -0.701 RESID 462 (F): CB 38.530 38.530 39.072 -0.542 RESID 462 (F): H 8.463 8.463 7.919 0.544 RESID 463 (C): N 116.550 116.550 118.203 -1.653 RESID 463 (C): C 176.092 176.092 177.068 -0.976 RESID 463 (C): CA 62.129 62.129 63.923 -1.794 RESID 463 (C): CB 26.966 26.966 27.412 -0.446 RESID 463 (C): H 8.317 8.317 8.228 0.089 RESID 464 (G): N 107.731 107.731 108.979 -1.248 RESID 464 (G): C 174.972 174.972 175.448 -0.476 RESID 464 (G): CA 46.074 46.074 46.966 -0.892 RESID 464 (G): H 8.079 8.079 8.392 -0.313 RESID 465 (I): N 120.035 120.035 120.508 -0.473 RESID 465 (I): C 176.563 176.563 177.159 -0.596 RESID 465 (I): CA 62.500 62.500 63.944 -1.444 RESID 465 (I): CB 37.409 37.409 37.809 -0.400 RESID 465 (I): H 7.771 7.771 7.427 0.344 RESID 466 (Y): N 118.754 118.754 118.534 0.220 RESID 466 (Y): C 176.313 176.313 176.654 -0.341 RESID 466 (Y): CA 58.506 58.506 59.911 -1.405 RESID 466 (Y): CB 37.917 37.917 38.405 -0.488 RESID 466 (Y): H 7.830 7.830 7.928 -0.098 RESID 467 (G): N 108.001 108.001 104.917 3.084 RESID 467 (G): C 174.271 174.271 174.172 0.099 RESID 467 (G): CA 45.624 45.624 44.900 0.724 RESID 467 (G): H 7.912 7.912 7.420 0.492 RESID 468 (Y): N 119.906 119.906 120.981 -1.075 RESID 468 (Y): C 175.743 175.743 175.289 0.454 RESID 468 (Y): CA 58.268 58.268 58.544 -0.276 RESID 468 (Y): CB 37.613 37.613 39.154 -1.541 RESID 468 (Y): H 7.891 7.891 7.653 0.238 RESID 469 (R): N 120.994 120.994 127.250 -6.256 RESID 469 (R): C 175.945 175.945 174.932 1.013 RESID 469 (R): CA 55.536 55.536 55.653 -0.117 RESID 469 (R): CB 30.035 30.035 30.535 -0.500 RESID 469 (R): H 7.868 7.868 7.743 0.125 RESID 470 (L): N 121.404 121.404 123.819 -2.415 RESID 470 (L): C 176.689 176.689 176.999 -0.310 RESID 470 (L): CA 54.908 54.908 54.602 0.306 RESID 470 (L): CB 41.077 41.077 42.691 -1.614 RESID 470 (L): H 7.906 7.906 8.250 -0.344 RESID 471 (R): N 120.513 120.513 122.650 -2.137 RESID 471 (R): C 175.778 175.778 176.479 -0.701 RESID 471 (R): CA 55.358 55.358 55.763 -0.405 RESID 471 (R): CB 29.982 29.982 30.987 -1.005 RESID 471 (R): H 7.902 7.902 8.558 -0.656 RESID 472 (R): N 122.770 122.770 124.664 -1.894 RESID 472 (R): C 175.428 175.428 176.357 -0.929 RESID 472 (R): CA 55.596 55.596 57.953 -2.357 RESID 472 (R): CB 29.982 29.982 30.594 -0.612 RESID 472 (R): H 8.220 8.220 8.825 -0.605 N HA C CA CB H RESID 432 (R): 1.057 ----- -0.078 -0.382 -2.349 -0.303 RESID 433 (S): 1.217 ----- -0.340 -1.448 0.783 -0.612 RESID 434 (W): 0.347 ----- -0.160 -1.885 -0.644 0.007 RESID 435 (D): 0.411 ----- 0.693 -2.221 -2.523 0.116 RESID 436 (T): -1.184 ----- 1.090 1.725 -1.849 0.217 RESID 437 (E): -2.786 ----- 0.501 -0.717 -2.427 -0.364 RESID 438 (S): -2.650 ----- -0.492 0.915 -1.859 -0.043 RESID 439 (V): -1.606 ----- 0.389 -1.381 -0.224 -0.728 RESID 440 (L): -1.946 ----- ----- -0.802 -9.871 -0.200 RESID 442 (M): ----- ----- 0.175 ----- ----- ----- RESID 443 (W): -1.248 ----- ----- -0.103 0.694 0.264 RESID 444 (V): ----- ----- -0.492 0.434 ----- ----- RESID 445 (L): -1.354 ----- 0.007 0.040 -1.004 -0.028 RESID 446 (A): -2.530 ----- -0.898 -0.020 -1.171 0.598 RESID 447 (L): -2.442 ----- -0.431 -0.438 -1.334 0.121 RESID 448 (I): -0.552 ----- -0.601 -0.219 -1.310 0.624 RESID 449 (V): -0.966 ----- 0.679 -0.076 -1.516 0.695 RESID 450 (I): 2.327 ----- -0.819 0.544 -1.154 1.043 RESID 451 (F): 0.582 ----- -0.602 -1.224 -0.305 0.957 RESID 452 (L): -0.607 ----- -1.011 -0.404 -0.557 0.744 RESID 453 (T): -0.692 ----- -0.648 0.867 -1.651 -0.029 RESID 454 (I): -1.224 ----- -0.453 -0.048 -1.045 -0.198 RESID 455 (A): -1.396 ----- -0.896 -0.110 -0.898 0.438 RESID 456 (V): -1.776 ----- -0.332 -0.334 -1.051 0.685 RESID 457 (L): -0.610 ----- 0.217 -0.246 -1.031 0.911 RESID 458 (L): -1.101 ----- 0.069 -0.825 -0.390 0.518 RESID 459 (A): 0.228 ----- -0.171 0.034 -1.016 0.392 RESID 460 (L): -0.983 ----- 0.056 0.076 -1.151 0.559 RESID 461 (R): -0.147 ----- -0.136 -1.384 -1.232 0.436 RESID 462 (F): -1.220 ----- -1.048 -0.701 -0.542 0.544 RESID 463 (C): -1.653 ----- -0.976 -1.794 -0.446 0.089 RESID 464 (G): -1.248 ----- -0.476 -0.892 ----- -0.313 RESID 465 (I): -0.473 ----- -0.596 -1.444 -0.400 0.344 RESID 466 (Y): 0.220 ----- -0.341 -1.405 -0.488 -0.098 RESID 467 (G): 3.084 ----- 0.099 0.724 ----- 0.492 RESID 468 (Y): -1.075 ----- 0.454 -0.276 -1.541 0.238 RESID 469 (R): -6.256 ----- 1.013 -0.117 -0.500 0.125 RESID 470 (L): -2.415 ----- -0.310 0.306 -1.614 -0.344 RESID 471 (R): -2.137 ----- -0.701 -0.405 -1.005 -0.656 RESID 472 (R): -1.894 ----- -0.929 -2.357 -0.612 -0.605 DATA CS_STAT_INFO N RMS: 1.818 ppm Count: 39 Average Difference: 0.963 +/- 1.562 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.621 ppm Count: 39 Average Difference: 0.188 +/- 0.599 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 40 Average Difference: 0.448 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 2.039 ppm Count: 37 Average Difference: 1.261 +/- 1.625 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 39 Average Difference: -0.176 +/- 0.463 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 124.268 -2.796 RESID 431 (K): C 176.470 176.470 177.289 -0.819 RESID 431 (K): CA 56.046 56.046 58.772 -2.726 RESID 431 (K): CB 32.213 32.213 32.645 -0.432 RESID 431 (K): H 8.503 8.503 8.742 -0.239 RESID 432 (R): N 122.845 122.845 117.606 5.239 RESID 432 (R): C 176.155 176.155 177.847 -1.692 RESID 432 (R): CA 55.385 55.385 58.185 -2.800 RESID 432 (R): CB 29.615 29.615 30.353 -0.738 RESID 432 (R): H 8.403 8.403 8.149 0.254 RESID 433 (S): N 117.709 117.709 113.861 3.848 RESID 433 (S): C 174.350 174.350 174.542 -0.192 RESID 433 (S): CA 57.970 57.970 59.468 -1.498 RESID 433 (S): CB 63.389 63.389 63.051 0.338 RESID 433 (S): H 8.219 8.219 7.825 0.394 RESID 434 (W): N 122.436 122.436 121.849 0.587 RESID 434 (W): C 175.682 175.682 175.565 0.117 RESID 434 (W): CA 56.945 56.945 56.814 0.131 RESID 434 (W): CB 28.749 28.749 30.932 -2.183 RESID 434 (W): H 8.143 8.143 7.434 0.709 RESID 435 (D): N 119.681 119.681 120.469 -0.788 RESID 435 (D): C 175.734 175.734 176.846 -1.112 RESID 435 (D): CA 53.097 53.097 56.014 -2.917 RESID 435 (D): CB 38.446 38.446 41.302 -2.856 RESID 435 (D): H 8.107 8.107 8.663 -0.556 RESID 436 (T): N 113.878 113.878 110.586 3.292 RESID 436 (T): C 174.841 174.841 173.412 1.429 RESID 436 (T): CA 62.342 62.342 60.352 1.990 RESID 436 (T): CB 68.789 68.789 71.227 -2.438 RESID 436 (T): H 7.890 7.890 7.581 0.309 RESID 437 (E): N 121.040 121.040 121.782 -0.742 RESID 437 (E): C 176.085 176.085 176.866 -0.781 RESID 437 (E): CA 56.271 56.271 57.096 -0.825 RESID 437 (E): CB 27.760 27.760 29.864 -2.104 RESID 437 (E): H 8.178 8.178 8.487 -0.309 RESID 438 (S): N 115.041 115.041 117.758 -2.717 RESID 438 (S): C 174.622 174.622 175.951 -1.329 RESID 438 (S): CA 58.337 58.337 57.620 0.717 RESID 438 (S): CB 63.257 63.257 64.337 -1.080 RESID 438 (S): H 8.014 8.014 8.212 -0.198 RESID 439 (V): N 119.164 119.164 121.343 -2.179 RESID 439 (V): C 175.866 175.866 176.026 -0.160 RESID 439 (V): CA 62.223 62.223 64.001 -1.778 RESID 439 (V): CB 31.602 31.602 31.717 -0.115 RESID 439 (V): H 7.867 7.867 8.369 -0.502 RESID 440 (L): N 122.292 122.292 123.448 -1.156 RESID 440 (L): CA 54.619 54.619 55.535 -0.916 RESID 440 (L): CB 31.602 31.602 41.402 -9.800 RESID 440 (L): H 7.951 7.951 7.916 0.035 RESID 442 (M): C 178.354 178.354 177.943 0.411 RESID 443 (W): N 117.586 117.586 117.752 -0.166 RESID 443 (W): CA 59.593 59.593 58.254 1.339 RESID 443 (W): CB 28.461 28.461 28.132 0.329 RESID 443 (W): H 8.163 8.163 7.920 0.243 RESID 444 (V): C 177.425 177.425 177.165 0.260 RESID 444 (V): CA 65.850 65.850 65.622 0.228 RESID 445 (L): N 119.396 119.396 120.862 -1.466 RESID 445 (L): C 178.275 178.275 177.881 0.394 RESID 445 (L): CA 57.792 57.792 57.943 -0.151 RESID 445 (L): CB 40.192 40.192 41.131 -0.939 RESID 445 (L): H 7.598 7.598 7.489 0.109 RESID 446 (A): N 119.287 119.287 121.334 -2.047 RESID 446 (A): C 178.827 178.827 179.954 -1.127 RESID 446 (A): CA 55.134 55.134 55.037 0.097 RESID 446 (A): CB 17.032 17.032 18.061 -1.029 RESID 446 (A): H 8.360 8.360 7.393 0.967 RESID 447 (L): N 117.101 117.101 119.175 -2.074 RESID 447 (L): C 178.564 178.564 179.282 -0.718 RESID 447 (L): CA 57.818 57.818 58.035 -0.217 RESID 447 (L): CB 40.615 40.615 41.315 -0.700 RESID 447 (L): H 7.906 7.906 7.679 0.227 RESID 448 (I): N 118.874 118.874 119.741 -0.867 RESID 448 (I): C 177.504 177.504 178.242 -0.738 RESID 448 (I): CA 65.667 65.667 65.772 -0.105 RESID 448 (I): CB 36.492 36.492 37.770 -1.278 RESID 448 (I): H 8.206 8.206 7.727 0.479 RESID 449 (V): N 118.932 118.932 120.030 -1.098 RESID 449 (V): C 179.107 179.107 178.048 1.059 RESID 449 (V): CA 66.917 66.917 66.889 0.028 RESID 449 (V): CB 30.226 30.226 31.210 -0.984 RESID 449 (V): H 8.271 8.271 7.679 0.592 RESID 450 (I): N 123.013 123.013 120.443 2.570 RESID 450 (I): C 177.092 177.092 177.708 -0.616 RESID 450 (I): CA 65.594 65.594 65.416 0.178 RESID 450 (I): CB 36.594 36.594 37.588 -0.994 RESID 450 (I): H 8.603 8.603 7.553 1.050 RESID 451 (F): N 119.352 119.352 118.949 0.403 RESID 451 (F): C 177.408 177.408 178.032 -0.624 RESID 451 (F): CA 61.389 61.389 62.613 -1.224 RESID 451 (F): CB 37.970 37.970 38.303 -0.333 RESID 451 (F): H 8.630 8.630 7.768 0.862 RESID 452 (L): N 118.462 118.462 119.210 -0.748 RESID 452 (L): C 177.959 177.959 179.046 -1.087 RESID 452 (L): CA 57.606 57.606 58.110 -0.504 RESID 452 (L): CB 40.924 40.924 41.455 -0.531 RESID 452 (L): H 8.732 8.732 8.349 0.383 RESID 453 (T): N 116.076 116.076 116.540 -0.464 RESID 453 (T): C 176.199 176.199 176.827 -0.628 RESID 453 (T): CA 67.919 67.919 66.590 1.329 RESID 453 (T): CB 67.006 67.006 68.386 -1.380 RESID 453 (T): H 8.107 8.107 8.297 -0.190 RESID 454 (I): N 120.174 120.174 120.766 -0.592 RESID 454 (I): C 176.934 176.934 177.804 -0.870 RESID 454 (I): CA 65.145 65.145 63.348 1.797 RESID 454 (I): CB 36.595 36.595 36.627 -0.032 RESID 454 (I): H 8.050 8.050 8.413 -0.363 RESID 455 (A): N 121.197 121.197 122.942 -1.745 RESID 455 (A): C 178.897 178.897 179.987 -1.090 RESID 455 (A): CA 55.346 55.346 55.513 -0.167 RESID 455 (A): CB 17.074 17.074 18.159 -1.085 RESID 455 (A): H 8.255 8.255 7.953 0.302 RESID 456 (V): N 116.760 116.760 119.058 -2.298 RESID 456 (V): C 177.513 177.513 178.042 -0.529 RESID 456 (V): CA 66.494 66.494 66.800 -0.306 RESID 456 (V): CB 30.226 30.226 31.818 -1.592 RESID 456 (V): H 8.215 8.215 7.790 0.425 RESID 457 (L): N 119.491 119.491 119.907 -0.416 RESID 457 (L): C 179.589 179.589 179.307 0.282 RESID 457 (L): CA 58.056 58.056 57.861 0.195 RESID 457 (L): CB 40.414 40.414 41.630 -1.216 RESID 457 (L): H 8.157 8.157 7.515 0.642 RESID 458 (L): N 118.534 118.534 119.507 -0.973 RESID 458 (L): C 178.949 178.949 178.909 0.040 RESID 458 (L): CA 57.395 57.395 57.910 -0.515 RESID 458 (L): CB 40.615 40.615 40.924 -0.309 RESID 458 (L): H 8.562 8.562 8.040 0.522 RESID 459 (A): N 122.364 122.364 122.413 -0.049 RESID 459 (A): C 179.842 179.842 179.975 -0.133 RESID 459 (A): CA 55.173 55.173 55.330 -0.157 RESID 459 (A): CB 17.083 17.083 18.119 -1.036 RESID 459 (A): H 8.403 8.403 8.251 0.152 RESID 460 (L): N 118.056 118.056 119.759 -1.703 RESID 460 (L): C 179.308 179.308 179.516 -0.208 RESID 460 (L): CA 57.673 57.673 57.462 0.212 RESID 460 (L): CB 40.414 40.414 41.593 -1.179 RESID 460 (L): H 8.530 8.530 7.922 0.608 RESID 461 (R): N 119.570 119.570 119.216 0.354 RESID 461 (R): C 178.608 178.608 178.333 0.275 RESID 461 (R): CA 57.818 57.818 58.960 -1.142 RESID 461 (R): CB 28.607 28.607 29.957 -1.350 RESID 461 (R): H 8.051 8.051 7.681 0.370 RESID 462 (F): N 118.758 118.758 121.414 -2.656 RESID 462 (F): C 177.180 177.180 177.750 -0.570 RESID 462 (F): CA 60.701 60.701 61.435 -0.735 RESID 462 (F): CB 38.530 38.530 39.368 -0.838 RESID 462 (F): H 8.463 8.463 8.587 -0.124 RESID 463 (C): N 116.550 116.550 117.092 -0.542 RESID 463 (C): C 176.092 176.092 177.514 -1.422 RESID 463 (C): CA 62.129 62.129 60.878 1.251 RESID 463 (C): CB 26.966 26.966 27.979 -1.013 RESID 463 (C): H 8.317 8.317 9.103 -0.786 RESID 464 (G): N 107.731 107.731 110.670 -2.939 RESID 464 (G): C 174.972 174.972 175.948 -0.976 RESID 464 (G): CA 46.074 46.074 46.817 -0.743 RESID 464 (G): H 8.079 8.079 8.213 -0.133 RESID 465 (I): N 120.035 120.035 120.792 -0.757 RESID 465 (I): C 176.563 176.563 176.851 -0.288 RESID 465 (I): CA 62.500 62.500 63.677 -1.177 RESID 465 (I): CB 37.409 37.409 38.334 -0.925 RESID 465 (I): H 7.771 7.771 7.676 0.095 RESID 466 (Y): N 118.754 118.754 117.204 1.550 RESID 466 (Y): C 176.313 176.313 176.200 0.113 RESID 466 (Y): CA 58.506 58.506 59.719 -1.213 RESID 466 (Y): CB 37.917 37.917 38.766 -0.849 RESID 466 (Y): H 7.830 7.830 7.516 0.314 RESID 467 (G): N 108.001 108.001 106.083 1.918 RESID 467 (G): C 174.271 174.271 173.825 0.446 RESID 467 (G): CA 45.624 45.624 45.185 0.439 RESID 467 (G): H 7.912 7.912 7.880 0.032 RESID 468 (Y): N 119.906 119.906 118.366 1.540 RESID 468 (Y): C 175.743 175.743 174.384 1.359 RESID 468 (Y): CA 58.268 58.268 58.496 -0.228 RESID 468 (Y): CB 37.613 37.613 39.178 -1.565 RESID 468 (Y): H 7.891 7.891 7.812 0.079 RESID 469 (R): N 120.994 120.994 123.738 -2.744 RESID 469 (R): C 175.945 175.945 175.144 0.801 RESID 469 (R): CA 55.536 55.536 55.407 0.129 RESID 469 (R): CB 30.035 30.035 30.386 -0.351 RESID 469 (R): H 7.868 7.868 7.240 0.628 RESID 470 (L): N 121.404 121.404 124.652 -3.248 RESID 470 (L): C 176.689 176.689 177.936 -1.247 RESID 470 (L): CA 54.908 54.908 54.910 -0.002 RESID 470 (L): CB 41.077 41.077 42.593 -1.516 RESID 470 (L): H 7.906 7.906 8.433 -0.527 RESID 471 (R): N 120.513 120.513 122.249 -1.736 RESID 471 (R): C 175.778 175.778 177.935 -2.157 RESID 471 (R): CA 55.358 55.358 58.442 -3.084 RESID 471 (R): CB 29.982 29.982 30.408 -0.426 RESID 471 (R): H 7.902 7.902 8.696 -0.794 RESID 472 (R): N 122.770 122.770 120.733 2.037 RESID 472 (R): C 175.428 175.428 177.214 -1.786 RESID 472 (R): CA 55.596 55.596 57.941 -2.345 RESID 472 (R): CB 29.982 29.982 30.588 -0.606 RESID 472 (R): H 8.220 8.220 8.083 0.137 N HA C CA CB H RESID 432 (R): 5.239 ----- -1.692 -2.800 -0.738 0.254 RESID 433 (S): 3.848 ----- -0.192 -1.498 0.338 0.394 RESID 434 (W): 0.587 ----- 0.117 0.131 -2.183 0.709 RESID 435 (D): -0.788 ----- -1.112 -2.917 -2.856 -0.556 RESID 436 (T): 3.292 ----- 1.429 1.990 -2.438 0.309 RESID 437 (E): -0.742 ----- -0.781 -0.825 -2.104 -0.309 RESID 438 (S): -2.717 ----- -1.329 0.717 -1.080 -0.198 RESID 439 (V): -2.179 ----- -0.160 -1.778 -0.115 -0.502 RESID 440 (L): -1.156 ----- ----- -0.916 -9.800 0.035 RESID 442 (M): ----- ----- 0.411 ----- ----- ----- RESID 443 (W): -0.166 ----- ----- 1.339 0.329 0.243 RESID 444 (V): ----- ----- 0.260 0.228 ----- ----- RESID 445 (L): -1.466 ----- 0.394 -0.151 -0.939 0.109 RESID 446 (A): -2.047 ----- -1.127 0.097 -1.029 0.967 RESID 447 (L): -2.074 ----- -0.718 -0.217 -0.700 0.227 RESID 448 (I): -0.867 ----- -0.738 -0.105 -1.278 0.479 RESID 449 (V): -1.098 ----- 1.059 0.028 -0.984 0.592 RESID 450 (I): 2.570 ----- -0.616 0.178 -0.994 1.050 RESID 451 (F): 0.403 ----- -0.624 -1.224 -0.333 0.862 RESID 452 (L): -0.748 ----- -1.087 -0.504 -0.531 0.383 RESID 453 (T): -0.464 ----- -0.628 1.329 -1.380 -0.190 RESID 454 (I): -0.592 ----- -0.870 1.797 -0.032 -0.363 RESID 455 (A): -1.745 ----- -1.090 -0.167 -1.085 0.302 RESID 456 (V): -2.298 ----- -0.529 -0.306 -1.592 0.425 RESID 457 (L): -0.416 ----- 0.282 0.195 -1.216 0.642 RESID 458 (L): -0.973 ----- 0.040 -0.515 -0.309 0.522 RESID 459 (A): -0.049 ----- -0.133 -0.157 -1.036 0.152 RESID 460 (L): -1.703 ----- -0.208 0.212 -1.179 0.608 RESID 461 (R): 0.354 ----- 0.275 -1.142 -1.350 0.370 RESID 462 (F): -2.656 ----- -0.570 -0.735 -0.838 -0.124 RESID 463 (C): -0.542 ----- -1.422 1.251 -1.013 -0.786 RESID 464 (G): -2.939 ----- -0.976 -0.743 ----- -0.133 RESID 465 (I): -0.757 ----- -0.288 -1.177 -0.925 0.095 RESID 466 (Y): 1.550 ----- 0.113 -1.213 -0.849 0.314 RESID 467 (G): 1.918 ----- 0.446 0.439 ----- 0.032 RESID 468 (Y): 1.540 ----- 1.359 -0.228 -1.565 0.079 RESID 469 (R): -2.744 ----- 0.801 0.129 -0.351 0.628 RESID 470 (L): -3.248 ----- -1.247 -0.002 -1.516 -0.527 RESID 471 (R): -1.736 ----- -2.157 -3.084 -0.426 -0.794 RESID 472 (R): 2.037 ----- -1.786 -2.345 -0.606 0.137 DATA CS_STAT_INFO N RMS: 2.020 ppm Count: 39 Average Difference: 0.471 +/- 1.990 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 39 Average Difference: 0.408 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 40 Average Difference: 0.435 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 2.001 ppm Count: 37 Average Difference: 1.220 +/- 1.607 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 39 Average Difference: -0.159 +/- 0.458 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 119.323 2.149 RESID 431 (K): C 176.470 176.470 175.499 0.971 RESID 431 (K): CA 56.046 56.046 55.136 0.910 RESID 431 (K): CB 32.213 32.213 35.487 -3.274 RESID 431 (K): H 8.503 8.503 9.132 -0.629 RESID 432 (R): N 122.845 122.845 120.569 2.276 RESID 432 (R): C 176.155 176.155 175.348 0.807 RESID 432 (R): CA 55.385 55.385 55.208 0.177 RESID 432 (R): CB 29.615 29.615 32.650 -3.035 RESID 432 (R): H 8.403 8.403 9.053 -0.650 RESID 433 (S): N 117.709 117.709 115.445 2.264 RESID 433 (S): C 174.350 174.350 173.964 0.386 RESID 433 (S): CA 57.970 57.970 58.809 -0.839 RESID 433 (S): CB 63.389 63.389 62.980 0.409 RESID 433 (S): H 8.219 8.219 8.499 -0.280 RESID 434 (W): N 122.436 122.436 123.704 -1.268 RESID 434 (W): C 175.682 175.682 174.938 0.744 RESID 434 (W): CA 56.945 56.945 55.568 1.377 RESID 434 (W): CB 28.749 28.749 28.917 -0.168 RESID 434 (W): H 8.143 8.143 7.715 0.428 RESID 435 (D): N 119.681 119.681 124.449 -4.768 RESID 435 (D): C 175.734 175.734 177.477 -1.743 RESID 435 (D): CA 53.097 53.097 52.816 0.281 RESID 435 (D): CB 38.446 38.446 42.334 -3.888 RESID 435 (D): H 8.107 8.107 8.417 -0.310 RESID 436 (T): N 113.878 113.878 119.066 -5.188 RESID 436 (T): C 174.841 174.841 176.345 -1.504 RESID 436 (T): CA 62.342 62.342 64.836 -2.494 RESID 436 (T): CB 68.789 68.789 69.099 -0.310 RESID 436 (T): H 7.890 7.890 8.708 -0.818 RESID 437 (E): N 121.040 121.040 121.035 0.005 RESID 437 (E): C 176.085 176.085 177.845 -1.760 RESID 437 (E): CA 56.271 56.271 58.239 -1.968 RESID 437 (E): CB 27.760 27.760 29.399 -1.639 RESID 437 (E): H 8.178 8.178 8.106 0.072 RESID 438 (S): N 115.041 115.041 114.880 0.161 RESID 438 (S): C 174.622 174.622 175.901 -1.279 RESID 438 (S): CA 58.337 58.337 61.067 -2.730 RESID 438 (S): CB 63.257 63.257 62.911 0.346 RESID 438 (S): H 8.014 8.014 7.664 0.350 RESID 439 (V): N 119.164 119.164 120.590 -1.426 RESID 439 (V): C 175.866 175.866 175.249 0.617 RESID 439 (V): CA 62.223 62.223 64.744 -2.521 RESID 439 (V): CB 31.602 31.602 32.676 -1.074 RESID 439 (V): H 7.867 7.867 7.441 0.426 RESID 440 (L): N 122.292 122.292 121.045 1.247 RESID 440 (L): CA 54.619 54.619 52.044 2.575 RESID 440 (L): CB 31.602 31.602 43.163 -11.561 RESID 440 (L): H 7.951 7.951 7.360 0.591 RESID 442 (M): C 178.354 178.354 177.640 0.714 RESID 443 (W): N 117.586 117.586 118.069 -0.483 RESID 443 (W): CA 59.593 59.593 60.191 -0.598 RESID 443 (W): CB 28.461 28.461 27.596 0.865 RESID 443 (W): H 8.163 8.163 8.021 0.142 RESID 444 (V): C 177.425 177.425 177.899 -0.474 RESID 444 (V): CA 65.850 65.850 65.041 0.809 RESID 445 (L): N 119.396 119.396 119.516 -0.120 RESID 445 (L): C 178.275 178.275 178.812 -0.537 RESID 445 (L): CA 57.792 57.792 58.039 -0.247 RESID 445 (L): CB 40.192 40.192 41.159 -0.967 RESID 445 (L): H 7.598 7.598 7.356 0.242 RESID 446 (A): N 119.287 119.287 122.284 -2.997 RESID 446 (A): C 178.827 178.827 179.872 -1.045 RESID 446 (A): CA 55.134 55.134 55.154 -0.020 RESID 446 (A): CB 17.032 17.032 18.271 -1.239 RESID 446 (A): H 8.360 8.360 7.966 0.394 RESID 447 (L): N 117.101 117.101 119.240 -2.139 RESID 447 (L): C 178.564 178.564 179.233 -0.669 RESID 447 (L): CA 57.818 57.818 58.216 -0.398 RESID 447 (L): CB 40.615 40.615 41.414 -0.799 RESID 447 (L): H 7.906 7.906 7.878 0.028 RESID 448 (I): N 118.874 118.874 119.567 -0.693 RESID 448 (I): C 177.504 177.504 178.342 -0.838 RESID 448 (I): CA 65.667 65.667 65.763 -0.096 RESID 448 (I): CB 36.492 36.492 37.854 -1.362 RESID 448 (I): H 8.206 8.206 7.574 0.632 RESID 449 (V): N 118.932 118.932 119.792 -0.860 RESID 449 (V): C 179.107 179.107 178.495 0.612 RESID 449 (V): CA 66.917 66.917 66.859 0.058 RESID 449 (V): CB 30.226 30.226 31.249 -1.023 RESID 449 (V): H 8.271 8.271 7.630 0.641 RESID 450 (I): N 123.013 123.013 120.710 2.303 RESID 450 (I): C 177.092 177.092 177.785 -0.693 RESID 450 (I): CA 65.594 65.594 65.363 0.231 RESID 450 (I): CB 36.594 36.594 37.588 -0.994 RESID 450 (I): H 8.603 8.603 7.449 1.154 RESID 451 (F): N 119.352 119.352 118.884 0.468 RESID 451 (F): C 177.408 177.408 178.030 -0.622 RESID 451 (F): CA 61.389 61.389 62.361 -0.972 RESID 451 (F): CB 37.970 37.970 38.270 -0.300 RESID 451 (F): H 8.630 8.630 7.782 0.848 RESID 452 (L): N 118.462 118.462 119.940 -1.478 RESID 452 (L): C 177.959 177.959 178.511 -0.552 RESID 452 (L): CA 57.606 57.606 58.272 -0.666 RESID 452 (L): CB 40.924 40.924 41.618 -0.694 RESID 452 (L): H 8.732 8.732 8.179 0.553 RESID 453 (T): N 116.076 116.076 116.974 -0.898 RESID 453 (T): C 176.199 176.199 176.968 -0.769 RESID 453 (T): CA 67.919 67.919 67.605 0.314 RESID 453 (T): CB 67.006 67.006 68.701 -1.695 RESID 453 (T): H 8.107 8.107 8.067 0.040 RESID 454 (I): N 120.174 120.174 120.786 -0.612 RESID 454 (I): C 176.934 176.934 177.837 -0.903 RESID 454 (I): CA 65.145 65.145 63.215 1.930 RESID 454 (I): CB 36.595 36.595 36.671 -0.076 RESID 454 (I): H 8.050 8.050 8.234 -0.184 RESID 455 (A): N 121.197 121.197 123.206 -2.009 RESID 455 (A): C 178.897 178.897 180.076 -1.179 RESID 455 (A): CA 55.346 55.346 55.539 -0.194 RESID 455 (A): CB 17.074 17.074 18.183 -1.109 RESID 455 (A): H 8.255 8.255 8.183 0.072 RESID 456 (V): N 116.760 116.760 118.837 -2.077 RESID 456 (V): C 177.513 177.513 178.133 -0.620 RESID 456 (V): CA 66.494 66.494 67.135 -0.640 RESID 456 (V): CB 30.226 30.226 31.367 -1.141 RESID 456 (V): H 8.215 8.215 8.071 0.144 RESID 457 (L): N 119.491 119.491 119.821 -0.330 RESID 457 (L): C 179.589 179.589 179.363 0.226 RESID 457 (L): CA 58.056 58.056 58.054 0.002 RESID 457 (L): CB 40.414 40.414 41.623 -1.209 RESID 457 (L): H 8.157 8.157 7.591 0.566 RESID 458 (L): N 118.534 118.534 119.064 -0.530 RESID 458 (L): C 178.949 178.949 178.942 0.007 RESID 458 (L): CA 57.395 57.395 57.849 -0.454 RESID 458 (L): CB 40.615 40.615 41.374 -0.759 RESID 458 (L): H 8.562 8.562 8.155 0.407 RESID 459 (A): N 122.364 122.364 122.774 -0.410 RESID 459 (A): C 179.842 179.842 179.700 0.142 RESID 459 (A): CA 55.173 55.173 55.248 -0.075 RESID 459 (A): CB 17.083 17.083 18.421 -1.338 RESID 459 (A): H 8.403 8.403 8.359 0.044 RESID 460 (L): N 118.056 118.056 119.787 -1.731 RESID 460 (L): C 179.308 179.308 179.419 -0.111 RESID 460 (L): CA 57.673 57.673 58.281 -0.608 RESID 460 (L): CB 40.414 40.414 41.261 -0.847 RESID 460 (L): H 8.530 8.530 7.774 0.756 RESID 461 (R): N 119.570 119.570 119.632 -0.062 RESID 461 (R): C 178.608 178.608 178.751 -0.143 RESID 461 (R): CA 57.818 57.818 59.041 -1.223 RESID 461 (R): CB 28.607 28.607 29.795 -1.188 RESID 461 (R): H 8.051 8.051 7.658 0.393 RESID 462 (F): N 118.758 118.758 121.247 -2.489 RESID 462 (F): C 177.180 177.180 177.698 -0.518 RESID 462 (F): CA 60.701 60.701 61.716 -1.015 RESID 462 (F): CB 38.530 38.530 39.090 -0.560 RESID 462 (F): H 8.463 8.463 8.455 0.008 RESID 463 (C): N 116.550 116.550 117.817 -1.267 RESID 463 (C): C 176.092 176.092 177.613 -1.521 RESID 463 (C): CA 62.129 62.129 61.636 0.493 RESID 463 (C): CB 26.966 26.966 26.907 0.059 RESID 463 (C): H 8.317 8.317 9.033 -0.716 RESID 464 (G): N 107.731 107.731 110.191 -2.460 RESID 464 (G): C 174.972 174.972 176.359 -1.387 RESID 464 (G): CA 46.074 46.074 47.141 -1.067 RESID 464 (G): H 8.079 8.079 8.542 -0.463 RESID 465 (I): N 120.035 120.035 120.736 -0.701 RESID 465 (I): C 176.563 176.563 177.692 -1.129 RESID 465 (I): CA 62.500 62.500 63.262 -0.762 RESID 465 (I): CB 37.409 37.409 36.965 0.444 RESID 465 (I): H 7.771 7.771 7.801 -0.030 RESID 466 (Y): N 118.754 118.754 117.142 1.612 RESID 466 (Y): C 176.313 176.313 176.650 -0.337 RESID 466 (Y): CA 58.506 58.506 59.520 -1.014 RESID 466 (Y): CB 37.917 37.917 38.637 -0.720 RESID 466 (Y): H 7.830 7.830 7.675 0.155 RESID 467 (G): N 108.001 108.001 105.177 2.824 RESID 467 (G): C 174.271 174.271 174.392 -0.121 RESID 467 (G): CA 45.624 45.624 45.043 0.581 RESID 467 (G): H 7.912 7.912 7.944 -0.032 RESID 468 (Y): N 119.906 119.906 118.176 1.730 RESID 468 (Y): C 175.743 175.743 174.214 1.529 RESID 468 (Y): CA 58.268 58.268 59.242 -0.974 RESID 468 (Y): CB 37.613 37.613 39.063 -1.450 RESID 468 (Y): H 7.891 7.891 7.961 -0.070 RESID 469 (R): N 120.994 120.994 124.351 -3.357 RESID 469 (R): C 175.945 175.945 175.068 0.877 RESID 469 (R): CA 55.536 55.536 55.728 -0.193 RESID 469 (R): CB 30.035 30.035 30.668 -0.633 RESID 469 (R): H 7.868 7.868 7.458 0.410 RESID 470 (L): N 121.404 121.404 123.012 -1.608 RESID 470 (L): C 176.689 176.689 177.090 -0.401 RESID 470 (L): CA 54.908 54.908 54.233 0.675 RESID 470 (L): CB 41.077 41.077 43.268 -2.191 RESID 470 (L): H 7.906 7.906 8.323 -0.417 RESID 471 (R): N 120.513 120.513 123.461 -2.948 RESID 471 (R): C 175.778 175.778 177.188 -1.410 RESID 471 (R): CA 55.358 55.358 56.098 -0.740 RESID 471 (R): CB 29.982 29.982 30.923 -0.941 RESID 471 (R): H 7.902 7.902 8.548 -0.646 RESID 472 (R): N 122.770 122.770 121.320 1.450 RESID 472 (R): C 175.428 175.428 177.223 -1.795 RESID 472 (R): CA 55.596 55.596 57.718 -2.122 RESID 472 (R): CB 29.982 29.982 30.523 -0.541 RESID 472 (R): H 8.220 8.220 8.575 -0.355 N HA C CA CB H RESID 432 (R): 2.276 ----- 0.807 0.177 -3.035 -0.650 RESID 433 (S): 2.264 ----- 0.386 -0.839 0.409 -0.280 RESID 434 (W): -1.268 ----- 0.744 1.377 -0.168 0.428 RESID 435 (D): -4.768 ----- -1.743 0.281 -3.888 -0.310 RESID 436 (T): -5.188 ----- -1.504 -2.494 -0.310 -0.818 RESID 437 (E): 0.005 ----- -1.760 -1.968 -1.639 0.072 RESID 438 (S): 0.161 ----- -1.279 -2.730 0.346 0.350 RESID 439 (V): -1.426 ----- 0.617 -2.521 -1.074 0.426 RESID 440 (L): 1.247 ----- ----- 2.575 -11.561 0.591 RESID 442 (M): ----- ----- 0.714 ----- ----- ----- RESID 443 (W): -0.483 ----- ----- -0.598 0.865 0.142 RESID 444 (V): ----- ----- -0.474 0.809 ----- ----- RESID 445 (L): -0.120 ----- -0.537 -0.247 -0.967 0.242 RESID 446 (A): -2.997 ----- -1.045 -0.020 -1.239 0.394 RESID 447 (L): -2.139 ----- -0.669 -0.398 -0.799 0.028 RESID 448 (I): -0.693 ----- -0.838 -0.096 -1.362 0.632 RESID 449 (V): -0.860 ----- 0.612 0.058 -1.023 0.641 RESID 450 (I): 2.303 ----- -0.693 0.231 -0.994 1.154 RESID 451 (F): 0.468 ----- -0.622 -0.972 -0.300 0.848 RESID 452 (L): -1.478 ----- -0.552 -0.666 -0.694 0.553 RESID 453 (T): -0.898 ----- -0.769 0.314 -1.695 0.040 RESID 454 (I): -0.612 ----- -0.903 1.930 -0.076 -0.184 RESID 455 (A): -2.009 ----- -1.179 -0.194 -1.109 0.072 RESID 456 (V): -2.077 ----- -0.620 -0.640 -1.141 0.144 RESID 457 (L): -0.330 ----- 0.226 0.002 -1.209 0.566 RESID 458 (L): -0.530 ----- 0.007 -0.454 -0.759 0.407 RESID 459 (A): -0.410 ----- 0.142 -0.075 -1.338 0.044 RESID 460 (L): -1.731 ----- -0.111 -0.608 -0.847 0.756 RESID 461 (R): -0.062 ----- -0.143 -1.223 -1.188 0.393 RESID 462 (F): -2.489 ----- -0.518 -1.015 -0.560 0.008 RESID 463 (C): -1.267 ----- -1.521 0.493 0.059 -0.716 RESID 464 (G): -2.460 ----- -1.387 -1.067 ----- -0.463 RESID 465 (I): -0.701 ----- -1.129 -0.762 0.444 -0.030 RESID 466 (Y): 1.612 ----- -0.337 -1.014 -0.720 0.155 RESID 467 (G): 2.824 ----- -0.121 0.581 ----- -0.032 RESID 468 (Y): 1.730 ----- 1.529 -0.974 -1.450 -0.070 RESID 469 (R): -3.357 ----- 0.877 -0.193 -0.633 0.410 RESID 470 (L): -1.608 ----- -0.401 0.675 -2.191 -0.417 RESID 471 (R): -2.948 ----- -1.410 -0.740 -0.941 -0.646 RESID 472 (R): 1.450 ----- -1.795 -2.122 -0.541 -0.355 DATA CS_STAT_INFO N RMS: 2.014 ppm Count: 39 Average Difference: 0.677 +/- 1.921 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 39 Average Difference: 0.421 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 40 Average Difference: 0.355 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 2.337 ppm Count: 37 Average Difference: 1.259 +/- 1.996 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 39 Average Difference: -0.100 +/- 0.471 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 431 (K): N 121.472 121.472 122.219 -0.747 RESID 431 (K): C 176.470 176.470 175.673 0.797 RESID 431 (K): CA 56.046 56.046 55.820 0.226 RESID 431 (K): CB 32.213 32.213 33.982 -1.769 RESID 431 (K): H 8.503 8.503 8.143 0.360 RESID 432 (R): N 122.845 122.845 121.412 1.433 RESID 432 (R): C 176.155 176.155 175.589 0.566 RESID 432 (R): CA 55.385 55.385 55.394 -0.009 RESID 432 (R): CB 29.615 29.615 31.575 -1.960 RESID 432 (R): H 8.403 8.403 8.381 0.022 RESID 433 (S): N 117.709 117.709 117.071 0.638 RESID 433 (S): C 174.350 174.350 173.772 0.578 RESID 433 (S): CA 57.970 57.970 57.736 0.235 RESID 433 (S): CB 63.389 63.389 64.016 -0.627 RESID 433 (S): H 8.219 8.219 8.359 -0.140 RESID 434 (W): N 122.436 122.436 122.504 -0.068 RESID 434 (W): C 175.682 175.682 176.184 -0.502 RESID 434 (W): CA 56.945 56.945 56.657 0.288 RESID 434 (W): CB 28.749 28.749 30.996 -2.247 RESID 434 (W): H 8.143 8.143 8.403 -0.260 RESID 435 (D): N 119.681 119.681 121.186 -1.505 RESID 435 (D): C 175.734 175.734 176.536 -0.802 RESID 435 (D): CA 53.097 53.097 55.575 -2.478 RESID 435 (D): CB 38.446 38.446 41.157 -2.711 RESID 435 (D): H 8.107 8.107 8.636 -0.529 RESID 436 (T): N 113.878 113.878 114.731 -0.853 RESID 436 (T): C 174.841 174.841 173.873 0.968 RESID 436 (T): CA 62.342 62.342 62.128 0.214 RESID 436 (T): CB 68.789 68.789 70.544 -1.755 RESID 436 (T): H 7.890 7.890 8.031 -0.141 RESID 437 (E): N 121.040 121.040 125.450 -4.410 RESID 437 (E): C 176.085 176.085 177.197 -1.112 RESID 437 (E): CA 56.271 56.271 57.036 -0.765 RESID 437 (E): CB 27.760 27.760 30.571 -2.811 RESID 437 (E): H 8.178 8.178 8.841 -0.663 RESID 438 (S): N 115.041 115.041 117.243 -2.202 RESID 438 (S): C 174.622 174.622 176.452 -1.830 RESID 438 (S): CA 58.337 58.337 61.308 -2.971 RESID 438 (S): CB 63.257 63.257 62.864 0.394 RESID 438 (S): H 8.014 8.014 8.638 -0.624 RESID 439 (V): N 119.164 119.164 121.451 -2.287 RESID 439 (V): C 175.866 175.866 176.661 -0.795 RESID 439 (V): CA 62.223 62.223 64.067 -1.844 RESID 439 (V): CB 31.602 31.602 31.554 0.048 RESID 439 (V): H 7.867 7.867 7.815 0.052 RESID 440 (L): N 122.292 122.292 124.454 -2.162 RESID 440 (L): CA 54.619 54.619 55.337 -0.718 RESID 440 (L): CB 31.602 31.602 42.251 -10.649 RESID 440 (L): H 7.951 7.951 8.015 -0.064 RESID 442 (M): C 178.354 178.354 178.215 0.139 RESID 443 (W): N 117.586 117.586 118.634 -1.048 RESID 443 (W): CA 59.593 59.593 59.388 0.205 RESID 443 (W): CB 28.461 28.461 27.875 0.586 RESID 443 (W): H 8.163 8.163 7.745 0.418 RESID 444 (V): C 177.425 177.425 177.420 0.005 RESID 444 (V): CA 65.850 65.850 65.286 0.564 RESID 445 (L): N 119.396 119.396 120.504 -1.108 RESID 445 (L): C 178.275 178.275 178.095 0.180 RESID 445 (L): CA 57.792 57.792 57.671 0.121 RESID 445 (L): CB 40.192 40.192 41.212 -1.020 RESID 445 (L): H 7.598 7.598 7.716 -0.118 RESID 446 (A): N 119.287 119.287 121.420 -2.133 RESID 446 (A): C 178.827 178.827 179.828 -1.001 RESID 446 (A): CA 55.134 55.134 54.991 0.143 RESID 446 (A): CB 17.032 17.032 18.133 -1.101 RESID 446 (A): H 8.360 8.360 7.706 0.654 RESID 447 (L): N 117.101 117.101 119.352 -2.251 RESID 447 (L): C 178.564 178.564 179.184 -0.620 RESID 447 (L): CA 57.818 57.818 57.701 0.117 RESID 447 (L): CB 40.615 40.615 41.855 -1.240 RESID 447 (L): H 7.906 7.906 7.451 0.455 RESID 448 (I): N 118.874 118.874 119.117 -0.243 RESID 448 (I): C 177.504 177.504 178.400 -0.896 RESID 448 (I): CA 65.667 65.667 64.033 1.634 RESID 448 (I): CB 36.492 36.492 36.492 -0.000 RESID 448 (I): H 8.206 8.206 7.564 0.642 RESID 449 (V): N 118.932 118.932 120.173 -1.241 RESID 449 (V): C 179.107 179.107 178.349 0.758 RESID 449 (V): CA 66.917 66.917 66.939 -0.022 RESID 449 (V): CB 30.226 30.226 31.615 -1.389 RESID 449 (V): H 8.271 8.271 7.529 0.742 RESID 450 (I): N 123.013 123.013 120.945 2.068 RESID 450 (I): C 177.092 177.092 178.584 -1.492 RESID 450 (I): CA 65.594 65.594 62.829 2.765 RESID 450 (I): CB 36.594 36.594 36.684 -0.090 RESID 450 (I): H 8.603 8.603 7.490 1.113 RESID 451 (F): N 119.352 119.352 119.151 0.201 RESID 451 (F): C 177.408 177.408 178.294 -0.886 RESID 451 (F): CA 61.389 61.389 62.649 -1.260 RESID 451 (F): CB 37.970 37.970 38.162 -0.192 RESID 451 (F): H 8.630 8.630 7.672 0.958 RESID 452 (L): N 118.462 118.462 119.007 -0.545 RESID 452 (L): C 177.959 177.959 179.089 -1.130 RESID 452 (L): CA 57.606 57.606 58.173 -0.567 RESID 452 (L): CB 40.924 40.924 41.651 -0.727 RESID 452 (L): H 8.732 8.732 8.425 0.307 RESID 453 (T): N 116.076 116.076 114.475 1.601 RESID 453 (T): C 176.199 176.199 176.996 -0.797 RESID 453 (T): CA 67.919 67.919 66.469 1.450 RESID 453 (T): CB 67.006 67.006 68.609 -1.603 RESID 453 (T): H 8.107 8.107 8.385 -0.278 RESID 454 (I): N 120.174 120.174 122.426 -2.252 RESID 454 (I): C 176.934 176.934 177.654 -0.720 RESID 454 (I): CA 65.145 65.145 64.898 0.247 RESID 454 (I): CB 36.595 36.595 37.495 -0.900 RESID 454 (I): H 8.050 8.050 7.970 0.080 RESID 455 (A): N 121.197 121.197 122.461 -1.264 RESID 455 (A): C 178.897 178.897 179.625 -0.728 RESID 455 (A): CA 55.346 55.346 55.611 -0.265 RESID 455 (A): CB 17.074 17.074 18.287 -1.212 RESID 455 (A): H 8.255 8.255 7.943 0.312 RESID 456 (V): N 116.760 116.760 116.349 0.411 RESID 456 (V): C 177.513 177.513 177.749 -0.236 RESID 456 (V): CA 66.494 66.494 64.957 1.537 RESID 456 (V): CB 30.226 30.226 30.609 -0.383 RESID 456 (V): H 8.215 8.215 7.821 0.394 RESID 457 (L): N 119.491 119.491 120.681 -1.190 RESID 457 (L): C 179.589 179.589 179.355 0.234 RESID 457 (L): CA 58.056 58.056 57.840 0.216 RESID 457 (L): CB 40.414 40.414 41.433 -1.019 RESID 457 (L): H 8.157 8.157 7.464 0.693 RESID 458 (L): N 118.534 118.534 119.048 -0.514 RESID 458 (L): C 178.949 178.949 178.947 0.002 RESID 458 (L): CA 57.395 57.395 57.864 -0.469 RESID 458 (L): CB 40.615 40.615 41.410 -0.795 RESID 458 (L): H 8.562 8.562 8.021 0.541 RESID 459 (A): N 122.364 122.364 122.517 -0.153 RESID 459 (A): C 179.842 179.842 179.753 0.089 RESID 459 (A): CA 55.173 55.173 55.212 -0.038 RESID 459 (A): CB 17.083 17.083 18.341 -1.258 RESID 459 (A): H 8.403 8.403 8.218 0.185 RESID 460 (L): N 118.056 118.056 119.771 -1.715 RESID 460 (L): C 179.308 179.308 179.489 -0.181 RESID 460 (L): CA 57.673 57.673 57.557 0.116 RESID 460 (L): CB 40.414 40.414 41.637 -1.223 RESID 460 (L): H 8.530 8.530 7.995 0.535 RESID 461 (R): N 119.570 119.570 119.604 -0.034 RESID 461 (R): C 178.608 178.608 178.566 0.042 RESID 461 (R): CA 57.818 57.818 59.062 -1.244 RESID 461 (R): CB 28.607 28.607 29.940 -1.333 RESID 461 (R): H 8.051 8.051 7.633 0.418 RESID 462 (F): N 118.758 118.758 120.813 -2.055 RESID 462 (F): C 177.180 177.180 177.533 -0.353 RESID 462 (F): CA 60.701 60.701 61.516 -0.815 RESID 462 (F): CB 38.530 38.530 39.150 -0.620 RESID 462 (F): H 8.463 8.463 8.248 0.215 RESID 463 (C): N 116.550 116.550 116.773 -0.223 RESID 463 (C): C 176.092 176.092 176.320 -0.228 RESID 463 (C): CA 62.129 62.129 62.670 -0.541 RESID 463 (C): CB 26.966 26.966 27.155 -0.190 RESID 463 (C): H 8.317 8.317 8.831 -0.514 RESID 464 (G): N 107.731 107.731 109.452 -1.721 RESID 464 (G): C 174.972 174.972 175.736 -0.764 RESID 464 (G): CA 46.074 46.074 46.969 -0.895 RESID 464 (G): H 8.079 8.079 8.091 -0.012 RESID 465 (I): N 120.035 120.035 118.370 1.665 RESID 465 (I): C 176.563 176.563 177.210 -0.647 RESID 465 (I): CA 62.500 62.500 64.050 -1.550 RESID 465 (I): CB 37.409 37.409 37.408 0.001 RESID 465 (I): H 7.771 7.771 7.337 0.434 RESID 466 (Y): N 118.754 118.754 118.911 -0.157 RESID 466 (Y): C 176.313 176.313 176.503 -0.190 RESID 466 (Y): CA 58.506 58.506 60.187 -1.681 RESID 466 (Y): CB 37.917 37.917 38.709 -0.792 RESID 466 (Y): H 7.830 7.830 7.200 0.630 RESID 467 (G): N 108.001 108.001 104.007 3.994 RESID 467 (G): C 174.271 174.271 174.689 -0.418 RESID 467 (G): CA 45.624 45.624 45.394 0.230 RESID 467 (G): H 7.912 7.912 7.791 0.121 RESID 468 (Y): N 119.906 119.906 118.703 1.203 RESID 468 (Y): C 175.743 175.743 176.747 -1.004 RESID 468 (Y): CA 58.268 58.268 61.880 -3.612 RESID 468 (Y): CB 37.613 37.613 36.592 1.021 RESID 468 (Y): H 7.891 7.891 7.946 -0.055 RESID 469 (R): N 120.994 120.994 119.875 1.119 RESID 469 (R): C 175.945 175.945 176.853 -0.908 RESID 469 (R): CA 55.536 55.536 57.381 -1.845 RESID 469 (R): CB 30.035 30.035 30.626 -0.591 RESID 469 (R): H 7.868 7.868 8.403 -0.535 RESID 470 (L): N 121.404 121.404 120.645 0.759 RESID 470 (L): C 176.689 176.689 176.336 0.353 RESID 470 (L): CA 54.908 54.908 54.971 -0.063 RESID 470 (L): CB 41.077 41.077 42.438 -1.361 RESID 470 (L): H 7.906 7.906 7.687 0.219 RESID 471 (R): N 120.513 120.513 121.108 -0.595 RESID 471 (R): C 175.778 175.778 175.463 0.315 RESID 471 (R): CA 55.358 55.358 54.855 0.503 RESID 471 (R): CB 29.982 29.982 32.913 -2.931 RESID 471 (R): H 7.902 7.902 8.254 -0.352 RESID 472 (R): N 122.770 122.770 122.709 0.061 RESID 472 (R): C 175.428 175.428 176.087 -0.659 RESID 472 (R): CA 55.596 55.596 55.634 -0.038 RESID 472 (R): CB 29.982 29.982 31.947 -1.965 RESID 472 (R): H 8.220 8.220 8.563 -0.343 N HA C CA CB H RESID 432 (R): 1.433 ----- 0.566 -0.009 -1.960 0.022 RESID 433 (S): 0.638 ----- 0.578 0.235 -0.627 -0.140 RESID 434 (W): -0.068 ----- -0.502 0.288 -2.247 -0.260 RESID 435 (D): -1.505 ----- -0.802 -2.478 -2.711 -0.529 RESID 436 (T): -0.853 ----- 0.968 0.214 -1.755 -0.141 RESID 437 (E): -4.410 ----- -1.112 -0.765 -2.811 -0.663 RESID 438 (S): -2.202 ----- -1.830 -2.971 0.394 -0.624 RESID 439 (V): -2.287 ----- -0.795 -1.844 0.048 0.052 RESID 440 (L): -2.162 ----- ----- -0.718 -10.649 -0.064 RESID 442 (M): ----- ----- 0.139 ----- ----- ----- RESID 443 (W): -1.048 ----- ----- 0.205 0.586 0.418 RESID 444 (V): ----- ----- 0.005 0.564 ----- ----- RESID 445 (L): -1.108 ----- 0.180 0.121 -1.020 -0.118 RESID 446 (A): -2.133 ----- -1.001 0.143 -1.101 0.654 RESID 447 (L): -2.251 ----- -0.620 0.117 -1.240 0.455 RESID 448 (I): -0.243 ----- -0.896 1.634 -0.000 0.642 RESID 449 (V): -1.241 ----- 0.758 -0.022 -1.389 0.742 RESID 450 (I): 2.068 ----- -1.492 2.765 -0.090 1.113 RESID 451 (F): 0.201 ----- -0.886 -1.260 -0.192 0.958 RESID 452 (L): -0.545 ----- -1.130 -0.567 -0.727 0.307 RESID 453 (T): 1.601 ----- -0.797 1.450 -1.603 -0.278 RESID 454 (I): -2.252 ----- -0.720 0.247 -0.900 0.080 RESID 455 (A): -1.264 ----- -0.728 -0.265 -1.212 0.312 RESID 456 (V): 0.411 ----- -0.236 1.537 -0.383 0.394 RESID 457 (L): -1.190 ----- 0.234 0.216 -1.019 0.693 RESID 458 (L): -0.514 ----- 0.002 -0.469 -0.795 0.541 RESID 459 (A): -0.153 ----- 0.089 -0.038 -1.258 0.185 RESID 460 (L): -1.715 ----- -0.181 0.116 -1.223 0.535 RESID 461 (R): -0.034 ----- 0.042 -1.244 -1.333 0.418 RESID 462 (F): -2.055 ----- -0.353 -0.815 -0.620 0.215 RESID 463 (C): -0.223 ----- -0.228 -0.541 -0.190 -0.514 RESID 464 (G): -1.721 ----- -0.764 -0.895 ----- -0.012 RESID 465 (I): 1.665 ----- -0.647 -1.550 0.001 0.434 RESID 466 (Y): -0.157 ----- -0.190 -1.681 -0.792 0.630 RESID 467 (G): 3.994 ----- -0.418 0.230 ----- 0.121 RESID 468 (Y): 1.203 ----- -1.004 -3.612 1.021 -0.055 RESID 469 (R): 1.119 ----- -0.908 -1.845 -0.591 -0.535 RESID 470 (L): 0.759 ----- 0.353 -0.063 -1.361 0.219 RESID 471 (R): -0.595 ----- 0.315 0.503 -2.931 -0.352 RESID 472 (R): 0.061 ----- -0.659 -0.038 -1.965 -0.343 DATA CS_STAT_INFO N RMS: 1.618 ppm Count: 39 Average Difference: 0.501 +/- 1.558 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.737 ppm Count: 39 Average Difference: 0.356 +/- 0.653 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 40 Average Difference: 0.322 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 2.201 ppm Count: 37 Average Difference: 1.254 +/- 1.833 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 39 Average Difference: -0.151 +/- 0.447 ppm