For BMRB entry 18345: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 120.132 -1.432 RESID 2 (T): HA 4.847 4.847 4.299 0.548 RESID 2 (T): H 8.842 8.842 8.451 0.391 RESID 3 (C): N 125.400 125.400 128.263 -2.863 RESID 3 (C): HA 4.965 4.965 4.786 0.179 RESID 3 (C): CB 41.700 41.700 29.467 12.233 RESID 3 (C): H 8.950 8.950 9.104 -0.154 RESID 4 (E): N 120.200 120.200 127.969 -7.769 RESID 4 (E): HA 5.570 5.570 5.473 0.097 RESID 4 (E): H 8.550 8.550 8.656 -0.106 RESID 5 (S): N 116.000 116.000 115.815 0.185 RESID 5 (S): HA 4.660 4.660 4.781 -0.121 RESID 5 (S): H 8.748 8.748 9.011 -0.263 RESID 6 (Q): N 127.200 127.200 120.355 6.845 RESID 6 (Q): HA 3.358 3.358 4.412 -1.054 RESID 6 (Q): H 8.993 8.993 8.344 0.649 RESID 7 (S): N 119.400 119.400 119.607 -0.207 RESID 7 (S): HA 4.291 4.291 4.729 -0.438 RESID 7 (S): H 8.165 8.165 8.379 -0.214 RESID 8 (H): N 128.400 128.400 127.403 0.997 RESID 8 (H): HA 4.808 4.808 4.629 0.179 RESID 8 (H): CB 29.100 29.100 30.054 -0.954 RESID 8 (H): H 10.500 10.500 8.995 1.505 RESID 9 (K): N 119.100 119.100 119.723 -0.623 RESID 9 (K): HA 4.284 4.284 4.183 0.101 RESID 9 (K): H 8.401 8.401 7.873 0.528 RESID 10 (F): N 121.700 121.700 122.259 -0.559 RESID 10 (F): HA 3.964 3.964 4.322 -0.358 RESID 10 (F): CB 39.000 39.000 39.902 -0.902 RESID 10 (F): H 8.324 8.324 7.622 0.702 RESID 11 (K): N 129.000 129.000 127.437 1.563 RESID 11 (K): HA 4.632 4.632 4.174 0.458 RESID 11 (K): CB 35.100 35.100 31.228 3.872 RESID 11 (K): H 7.905 7.905 7.731 0.174 RESID 12 (G): N 110.000 110.000 113.835 -3.835 RESID 12 (G): H 8.425 8.425 7.934 0.491 RESID 13 (P): HA 4.530 4.530 4.641 -0.111 RESID 13 (P): CB 31.900 31.900 32.891 -0.991 RESID 14 (C): N 125.200 125.200 118.646 6.554 RESID 14 (C): HA 4.728 4.728 4.544 0.184 RESID 14 (C): CB 33.100 33.100 24.545 8.555 RESID 14 (C): H 8.626 8.626 8.188 0.438 RESID 15 (A): N 130.100 130.100 128.929 1.171 RESID 15 (A): HA 4.586 4.586 4.050 0.536 RESID 15 (A): H 8.735 8.735 8.440 0.295 RESID 16 (S): N 112.400 112.400 110.377 2.023 RESID 16 (S): HA 4.812 4.812 4.790 0.022 RESID 16 (S): H 7.673 7.673 7.898 -0.225 RESID 17 (D): N 130.800 130.800 126.744 4.056 RESID 17 (D): HA 4.340 4.340 4.269 0.071 RESID 17 (D): CB 40.200 40.200 40.654 -0.453 RESID 17 (D): H 9.211 9.211 9.101 0.110 RESID 18 (H): N 117.100 117.100 117.325 -0.225 RESID 18 (H): HA 4.431 4.431 4.268 0.163 RESID 18 (H): CB 28.100 28.100 29.968 -1.867 RESID 18 (H): H 8.714 8.714 8.671 0.043 RESID 19 (N): N 119.300 119.300 118.336 0.964 RESID 19 (N): HA 4.590 4.590 4.531 0.059 RESID 19 (N): CB 38.200 38.200 38.690 -0.490 RESID 19 (N): H 8.001 8.001 7.582 0.419 RESID 20 (C): N 117.500 117.500 119.639 -2.139 RESID 20 (C): HA 4.511 4.511 3.652 0.859 RESID 20 (C): CB 35.400 35.400 24.702 10.698 RESID 20 (C): H 7.646 7.646 8.047 -0.401 RESID 21 (A): N 121.700 121.700 123.513 -1.813 RESID 21 (A): HA 3.577 3.577 3.869 -0.292 RESID 21 (A): H 8.851 8.851 8.595 0.256 RESID 22 (S): N 112.200 112.200 114.494 -2.294 RESID 22 (S): HA 4.212 4.212 4.090 0.122 RESID 22 (S): H 8.040 8.040 7.827 0.213 RESID 23 (V): N 123.400 123.400 122.531 0.869 RESID 23 (V): HA 3.842 3.842 3.630 0.212 RESID 23 (V): CB 32.000 32.000 31.826 0.174 RESID 23 (V): H 7.940 7.940 8.206 -0.266 RESID 24 (C): N 121.400 121.400 118.657 2.743 RESID 24 (C): HA 4.714 4.714 4.041 0.673 RESID 24 (C): CB 38.400 38.400 25.490 12.910 RESID 24 (C): H 9.188 9.188 8.259 0.929 RESID 25 (Q): N 120.500 120.500 117.670 2.830 RESID 25 (Q): CB 31.100 31.100 29.338 1.762 RESID 25 (Q): H 8.414 8.414 8.263 0.151 RESID 26 (T): N 114.500 114.500 110.681 3.819 RESID 26 (T): HA 4.527 4.527 4.142 0.385 RESID 26 (T): H 8.084 8.084 7.933 0.151 RESID 27 (E): N 122.100 122.100 120.708 1.392 RESID 27 (E): HA 4.441 4.441 4.263 0.177 RESID 27 (E): H 7.705 7.705 8.323 -0.618 RESID 28 (R): N 109.500 109.500 116.600 -7.100 RESID 28 (R): HA 3.923 3.923 4.330 -0.407 RESID 28 (R): H 7.817 7.817 7.554 0.263 RESID 29 (F): N 117.700 117.700 119.629 -1.929 RESID 29 (F): HA 4.986 4.986 4.832 0.154 RESID 29 (F): H 7.945 7.945 8.566 -0.621 RESID 30 (S): N 113.100 113.100 117.163 -4.063 RESID 30 (S): HA 4.590 4.590 4.985 -0.395 RESID 30 (S): H 8.660 8.660 7.909 0.751 RESID 31 (G): N 107.500 107.500 110.448 -2.948 RESID 31 (G): H 7.746 7.746 8.524 -0.778 RESID 32 (G): N 107.300 107.300 110.417 -3.117 RESID 32 (G): H 7.985 7.985 8.117 -0.132 RESID 33 (R): N 115.400 115.400 119.776 -4.376 RESID 33 (R): HA 4.413 4.413 4.868 -0.455 RESID 33 (R): CB 32.800 32.800 35.485 -2.685 RESID 33 (R): H 8.935 8.935 8.917 0.018 RESID 34 (C): N 120.200 120.200 118.184 2.016 RESID 34 (C): HA 5.435 5.435 5.412 0.023 RESID 34 (C): CB 36.700 36.700 30.193 6.507 RESID 34 (C): H 8.831 8.831 8.948 -0.117 RESID 35 (R): N 121.700 121.700 125.301 -3.601 RESID 35 (R): HA 4.690 4.690 4.125 0.565 RESID 35 (R): H 9.507 9.507 9.026 0.481 RESID 36 (G): N 109.200 109.200 115.543 -6.343 RESID 36 (G): H 8.466 8.466 8.564 -0.098 RESID 37 (F): N 121.700 121.700 121.409 0.291 RESID 37 (F): HA 4.421 4.421 4.589 -0.168 RESID 37 (F): CB 38.600 38.600 40.620 -2.020 RESID 37 (F): H 8.530 8.530 7.967 0.563 RESID 38 (R): N 118.500 118.500 117.661 0.839 RESID 38 (R): HA 3.795 3.795 3.880 -0.085 RESID 38 (R): H 8.023 8.023 8.556 -0.533 RESID 39 (R): N 117.500 117.500 119.130 -1.630 RESID 39 (R): HA 4.162 4.162 4.111 0.051 RESID 39 (R): H 8.222 8.222 7.950 0.272 RESID 40 (R): N 122.500 122.500 116.128 6.372 RESID 40 (R): HA 4.592 4.592 4.523 0.069 RESID 40 (R): H 8.292 8.292 7.950 0.342 RESID 41 (C): N 120.100 120.100 124.528 -4.428 RESID 41 (C): HA 4.717 4.717 5.435 -0.718 RESID 41 (C): CB 35.200 35.200 27.378 7.822 RESID 41 (C): H 9.320 9.320 9.051 0.269 RESID 42 (F): N 130.000 130.000 126.906 3.094 RESID 42 (F): HA 4.485 4.485 5.232 -0.747 RESID 42 (F): CB 41.500 41.500 42.795 -1.295 RESID 42 (F): H 8.910 8.910 9.470 -0.560 RESID 43 (C): N 120.900 120.900 121.200 -0.300 RESID 43 (C): HA 5.392 5.392 5.290 0.102 RESID 43 (C): CB 36.200 36.200 30.687 5.513 RESID 43 (C): H 8.819 8.819 8.781 0.038 RESID 44 (T): N 115.200 115.200 116.864 -1.664 RESID 44 (T): HA 5.029 5.029 5.669 -0.640 RESID 44 (T): H 8.420 8.420 9.101 -0.681 RESID 45 (T): N 116.900 116.900 116.786 0.114 RESID 45 (T): HA 4.849 4.849 4.768 0.081 RESID 45 (T): H 8.538 8.538 9.123 -0.585 RESID 46 (H): N 121.800 121.800 118.721 3.079 RESID 46 (H): HA 5.071 5.071 5.662 -0.591 RESID 46 (H): CB 28.700 28.700 28.552 0.148 RESID 46 (H): H 8.548 8.548 8.313 0.235 N HA C CA CB H RESID 3 (C): -2.863 0.179 ----- ----- 12.233 -0.154 RESID 4 (E): -7.769 0.097 ----- ----- ----- -0.106 RESID 5 (S): 0.185 -0.121 ----- ----- ----- -0.263 RESID 6 (Q): 6.845 -1.054 ----- ----- ----- 0.649 RESID 7 (S): -0.207 -0.438 ----- ----- ----- -0.214 RESID 8 (H): 0.997 0.179 ----- ----- -0.954 1.505 RESID 9 (K): -0.623 0.101 ----- ----- ----- 0.528 RESID 10 (F): -0.559 -0.358 ----- ----- -0.902 0.702 RESID 11 (K): 1.563 0.458 ----- ----- 3.872 0.174 RESID 12 (G): -3.835 ----- ----- ----- ----- 0.491 RESID 13 (P): ----- -0.111 ----- ----- -0.991 ----- RESID 14 (C): 6.554 0.184 ----- ----- 8.555 0.438 RESID 15 (A): 1.171 0.536 ----- ----- ----- 0.295 RESID 16 (S): 2.023 0.022 ----- ----- ----- -0.225 RESID 17 (D): 4.056 0.071 ----- ----- -0.453 0.110 RESID 18 (H): -0.225 0.163 ----- ----- -1.867 0.043 RESID 19 (N): 0.964 0.059 ----- ----- -0.490 0.419 RESID 20 (C): -2.139 0.859 ----- ----- 10.698 -0.401 RESID 21 (A): -1.813 -0.292 ----- ----- ----- 0.256 RESID 22 (S): -2.294 0.122 ----- ----- ----- 0.213 RESID 23 (V): 0.869 0.212 ----- ----- 0.174 -0.266 RESID 24 (C): 2.743 0.673 ----- ----- 12.910 0.929 RESID 25 (Q): 2.830 ----- ----- ----- 1.762 0.151 RESID 26 (T): 3.819 0.385 ----- ----- ----- 0.151 RESID 27 (E): 1.392 0.177 ----- ----- ----- -0.618 RESID 28 (R): -7.100 -0.407 ----- ----- ----- 0.263 RESID 29 (F): -1.929 0.154 ----- ----- ----- -0.621 RESID 30 (S): -4.063 -0.395 ----- ----- ----- 0.751 RESID 31 (G): -2.948 ----- ----- ----- ----- -0.778 RESID 32 (G): -3.117 ----- ----- ----- ----- -0.132 RESID 33 (R): -4.376 -0.455 ----- ----- -2.685 0.018 RESID 34 (C): 2.016 0.023 ----- ----- 6.507 -0.117 RESID 35 (R): -3.601 0.565 ----- ----- ----- 0.481 RESID 36 (G): -6.343 ----- ----- ----- ----- -0.098 RESID 37 (F): 0.291 -0.168 ----- ----- -2.020 0.563 RESID 38 (R): 0.839 -0.085 ----- ----- ----- -0.533 RESID 39 (R): -1.630 0.051 ----- ----- ----- 0.272 RESID 40 (R): 6.372 0.069 ----- ----- ----- 0.342 RESID 41 (C): -4.428 -0.718 ----- ----- 7.822 0.269 RESID 42 (F): 3.094 -0.747 ----- ----- -1.295 -0.560 RESID 43 (C): -0.300 0.102 ----- ----- 5.513 0.038 RESID 44 (T): -1.664 -0.640 ----- ----- ----- -0.681 RESID 45 (T): 0.114 0.081 ----- ----- ----- -0.585 RESID 46 (H): 3.079 -0.591 ----- ----- 0.148 0.235 DATA CS_STAT_INFO N RMS: 3.368 ppm Count: 44 Average Difference: 0.306 +/- 3.393 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 48 Average Difference: -0.027 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.812 ppm Count: 20 Average Difference: -2.927 +/- 5.152 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 44 Average Difference: -0.098 +/- 0.475 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 120.431 -1.731 RESID 2 (T): HA 4.847 4.847 4.499 0.348 RESID 2 (T): H 8.842 8.842 8.373 0.469 RESID 3 (C): N 125.400 125.400 127.983 -2.583 RESID 3 (C): HA 4.965 4.965 4.795 0.170 RESID 3 (C): CB 41.700 41.700 27.282 14.418 RESID 3 (C): H 8.950 8.950 8.983 -0.033 RESID 4 (E): N 120.200 120.200 128.450 -8.250 RESID 4 (E): HA 5.570 5.570 5.533 0.037 RESID 4 (E): H 8.550 8.550 8.667 -0.117 RESID 5 (S): N 116.000 116.000 117.323 -1.323 RESID 5 (S): HA 4.660 4.660 4.946 -0.286 RESID 5 (S): H 8.748 8.748 9.092 -0.344 RESID 6 (Q): N 127.200 127.200 118.992 8.208 RESID 6 (Q): HA 3.358 3.358 4.455 -1.097 RESID 6 (Q): H 8.993 8.993 8.358 0.635 RESID 7 (S): N 119.400 119.400 114.875 4.525 RESID 7 (S): HA 4.291 4.291 4.821 -0.530 RESID 7 (S): H 8.165 8.165 8.523 -0.358 RESID 8 (H): N 128.400 128.400 123.236 5.164 RESID 8 (H): HA 4.808 4.808 4.901 -0.093 RESID 8 (H): CB 29.100 29.100 30.813 -1.713 RESID 8 (H): H 10.500 10.500 8.594 1.906 RESID 9 (K): N 119.100 119.100 120.375 -1.275 RESID 9 (K): HA 4.284 4.284 4.191 0.093 RESID 9 (K): H 8.401 8.401 7.727 0.674 RESID 10 (F): N 121.700 121.700 122.310 -0.610 RESID 10 (F): HA 3.964 3.964 4.350 -0.386 RESID 10 (F): CB 39.000 39.000 39.835 -0.835 RESID 10 (F): H 8.324 8.324 7.667 0.657 RESID 11 (K): N 129.000 129.000 127.069 1.931 RESID 11 (K): HA 4.632 4.632 4.167 0.465 RESID 11 (K): CB 35.100 35.100 32.186 2.914 RESID 11 (K): H 7.905 7.905 7.938 -0.033 RESID 12 (G): N 110.000 110.000 112.019 -2.019 RESID 12 (G): H 8.425 8.425 8.021 0.404 RESID 13 (P): HA 4.530 4.530 4.496 0.034 RESID 13 (P): CB 31.900 31.900 30.381 1.519 RESID 14 (C): N 125.200 125.200 117.217 7.983 RESID 14 (C): HA 4.728 4.728 4.227 0.501 RESID 14 (C): CB 33.100 33.100 24.666 8.434 RESID 14 (C): H 8.626 8.626 8.584 0.042 RESID 15 (A): N 130.100 130.100 123.057 7.043 RESID 15 (A): HA 4.586 4.586 4.106 0.480 RESID 15 (A): H 8.735 8.735 8.169 0.565 RESID 16 (S): N 112.400 112.400 111.773 0.627 RESID 16 (S): HA 4.812 4.812 4.714 0.098 RESID 16 (S): H 7.673 7.673 8.169 -0.496 RESID 17 (D): N 130.800 130.800 128.118 2.682 RESID 17 (D): HA 4.340 4.340 4.223 0.117 RESID 17 (D): CB 40.200 40.200 40.194 0.006 RESID 17 (D): H 9.211 9.211 8.884 0.327 RESID 18 (H): N 117.100 117.100 119.643 -2.543 RESID 18 (H): HA 4.431 4.431 4.199 0.232 RESID 18 (H): CB 28.100 28.100 30.247 -2.147 RESID 18 (H): H 8.714 8.714 8.278 0.436 RESID 19 (N): N 119.300 119.300 117.965 1.335 RESID 19 (N): HA 4.590 4.590 4.353 0.237 RESID 19 (N): CB 38.200 38.200 37.710 0.490 RESID 19 (N): H 8.001 8.001 8.389 -0.388 RESID 20 (C): N 117.500 117.500 119.747 -2.247 RESID 20 (C): HA 4.511 4.511 2.635 1.876 RESID 20 (C): CB 35.400 35.400 24.848 10.552 RESID 20 (C): H 7.646 7.646 7.905 -0.259 RESID 21 (A): N 121.700 121.700 123.068 -1.368 RESID 21 (A): HA 3.577 3.577 3.767 -0.190 RESID 21 (A): H 8.851 8.851 8.073 0.778 RESID 22 (S): N 112.200 112.200 114.155 -1.955 RESID 22 (S): HA 4.212 4.212 4.041 0.171 RESID 22 (S): H 8.040 8.040 7.897 0.143 RESID 23 (V): N 123.400 123.400 122.153 1.247 RESID 23 (V): HA 3.842 3.842 3.748 0.094 RESID 23 (V): CB 32.000 32.000 31.367 0.633 RESID 23 (V): H 7.940 7.940 8.211 -0.271 RESID 24 (C): N 121.400 121.400 120.268 1.132 RESID 24 (C): HA 4.714 4.714 4.231 0.483 RESID 24 (C): CB 38.400 38.400 25.556 12.844 RESID 24 (C): H 9.188 9.188 8.208 0.980 RESID 25 (Q): N 120.500 120.500 118.834 1.666 RESID 25 (Q): CB 31.100 31.100 28.884 2.216 RESID 25 (Q): H 8.414 8.414 8.321 0.093 RESID 26 (T): N 114.500 114.500 111.659 2.841 RESID 26 (T): HA 4.527 4.527 3.917 0.610 RESID 26 (T): H 8.084 8.084 7.775 0.309 RESID 27 (E): N 122.100 122.100 121.638 0.462 RESID 27 (E): HA 4.441 4.441 4.068 0.373 RESID 27 (E): H 7.705 7.705 8.039 -0.334 RESID 28 (R): N 109.500 109.500 118.855 -9.355 RESID 28 (R): HA 3.923 3.923 4.489 -0.566 RESID 28 (R): H 7.817 7.817 8.211 -0.394 RESID 29 (F): N 117.700 117.700 123.336 -5.636 RESID 29 (F): HA 4.986 4.986 4.409 0.577 RESID 29 (F): H 7.945 7.945 8.747 -0.802 RESID 30 (S): N 113.100 113.100 117.706 -4.606 RESID 30 (S): HA 4.590 4.590 4.868 -0.278 RESID 30 (S): H 8.660 8.660 8.027 0.633 RESID 31 (G): N 107.500 107.500 110.069 -2.569 RESID 31 (G): H 7.746 7.746 8.342 -0.596 RESID 32 (G): N 107.300 107.300 109.693 -2.393 RESID 32 (G): H 7.985 7.985 8.237 -0.252 RESID 33 (R): N 115.400 115.400 121.827 -6.427 RESID 33 (R): HA 4.413 4.413 4.795 -0.382 RESID 33 (R): CB 32.800 32.800 34.013 -1.213 RESID 33 (R): H 8.935 8.935 8.830 0.105 RESID 34 (C): N 120.200 120.200 119.229 0.971 RESID 34 (C): HA 5.435 5.435 5.388 0.047 RESID 34 (C): CB 36.700 36.700 29.459 7.241 RESID 34 (C): H 8.831 8.831 8.532 0.299 RESID 35 (R): N 121.700 121.700 126.620 -4.920 RESID 35 (R): HA 4.690 4.690 4.504 0.186 RESID 35 (R): H 9.507 9.507 8.821 0.686 RESID 36 (G): N 109.200 109.200 113.720 -4.520 RESID 36 (G): H 8.466 8.466 8.803 -0.337 RESID 37 (F): N 121.700 121.700 119.206 2.494 RESID 37 (F): HA 4.421 4.421 4.510 -0.089 RESID 37 (F): CB 38.600 38.600 38.776 -0.176 RESID 37 (F): H 8.530 8.530 7.840 0.690 RESID 38 (R): N 118.500 118.500 119.611 -1.111 RESID 38 (R): HA 3.795 3.795 4.271 -0.476 RESID 38 (R): H 8.023 8.023 8.061 -0.038 RESID 39 (R): N 117.500 117.500 119.389 -1.889 RESID 39 (R): HA 4.162 4.162 4.085 0.077 RESID 39 (R): H 8.222 8.222 7.884 0.338 RESID 40 (R): N 122.500 122.500 119.474 3.026 RESID 40 (R): HA 4.592 4.592 4.600 -0.008 RESID 40 (R): H 8.292 8.292 7.698 0.594 RESID 41 (C): N 120.100 120.100 123.676 -3.576 RESID 41 (C): HA 4.717 4.717 5.155 -0.438 RESID 41 (C): CB 35.200 35.200 25.780 9.420 RESID 41 (C): H 9.320 9.320 8.996 0.324 RESID 42 (F): N 130.000 130.000 124.755 5.245 RESID 42 (F): HA 4.485 4.485 5.145 -0.660 RESID 42 (F): CB 41.500 41.500 42.639 -1.139 RESID 42 (F): H 8.910 8.910 9.147 -0.237 RESID 43 (C): N 120.900 120.900 121.836 -0.936 RESID 43 (C): HA 5.392 5.392 5.671 -0.279 RESID 43 (C): CB 36.200 36.200 31.115 5.085 RESID 43 (C): H 8.819 8.819 9.167 -0.348 RESID 44 (T): N 115.200 115.200 114.361 0.839 RESID 44 (T): HA 5.029 5.029 5.271 -0.242 RESID 44 (T): H 8.420 8.420 9.153 -0.733 RESID 45 (T): N 116.900 116.900 115.378 1.522 RESID 45 (T): HA 4.849 4.849 4.419 0.430 RESID 45 (T): H 8.538 8.538 8.806 -0.268 RESID 46 (H): N 121.800 121.800 120.734 1.066 RESID 46 (H): HA 5.071 5.071 4.813 0.258 RESID 46 (H): CB 28.700 28.700 28.342 0.358 RESID 46 (H): H 8.548 8.548 8.514 0.034 N HA C CA CB H RESID 3 (C): -2.583 0.170 ----- ----- 14.418 -0.033 RESID 4 (E): -8.250 0.037 ----- ----- ----- -0.117 RESID 5 (S): -1.323 -0.286 ----- ----- ----- -0.344 RESID 6 (Q): 8.208 -1.097 ----- ----- ----- 0.635 RESID 7 (S): 4.525 -0.530 ----- ----- ----- -0.358 RESID 8 (H): 5.164 -0.093 ----- ----- -1.713 1.906 RESID 9 (K): -1.275 0.093 ----- ----- ----- 0.674 RESID 10 (F): -0.610 -0.386 ----- ----- -0.835 0.657 RESID 11 (K): 1.931 0.465 ----- ----- 2.914 -0.033 RESID 12 (G): -2.019 ----- ----- ----- ----- 0.404 RESID 13 (P): ----- 0.034 ----- ----- 1.519 ----- RESID 14 (C): 7.983 0.501 ----- ----- 8.434 0.042 RESID 15 (A): 7.043 0.480 ----- ----- ----- 0.565 RESID 16 (S): 0.627 0.098 ----- ----- ----- -0.496 RESID 17 (D): 2.682 0.117 ----- ----- 0.006 0.327 RESID 18 (H): -2.543 0.232 ----- ----- -2.147 0.436 RESID 19 (N): 1.335 0.237 ----- ----- 0.490 -0.388 RESID 20 (C): -2.247 1.876 ----- ----- 10.552 -0.259 RESID 21 (A): -1.368 -0.190 ----- ----- ----- 0.778 RESID 22 (S): -1.955 0.171 ----- ----- ----- 0.143 RESID 23 (V): 1.247 0.094 ----- ----- 0.633 -0.271 RESID 24 (C): 1.132 0.483 ----- ----- 12.844 0.980 RESID 25 (Q): 1.666 ----- ----- ----- 2.216 0.093 RESID 26 (T): 2.841 0.610 ----- ----- ----- 0.309 RESID 27 (E): 0.462 0.373 ----- ----- ----- -0.334 RESID 28 (R): -9.355 -0.566 ----- ----- ----- -0.394 RESID 29 (F): -5.636 0.577 ----- ----- ----- -0.802 RESID 30 (S): -4.606 -0.278 ----- ----- ----- 0.633 RESID 31 (G): -2.569 ----- ----- ----- ----- -0.596 RESID 32 (G): -2.393 ----- ----- ----- ----- -0.252 RESID 33 (R): -6.427 -0.382 ----- ----- -1.213 0.105 RESID 34 (C): 0.971 0.047 ----- ----- 7.241 0.299 RESID 35 (R): -4.920 0.186 ----- ----- ----- 0.686 RESID 36 (G): -4.520 ----- ----- ----- ----- -0.337 RESID 37 (F): 2.494 -0.089 ----- ----- -0.176 0.690 RESID 38 (R): -1.111 -0.476 ----- ----- ----- -0.038 RESID 39 (R): -1.889 0.077 ----- ----- ----- 0.338 RESID 40 (R): 3.026 -0.008 ----- ----- ----- 0.594 RESID 41 (C): -3.576 -0.438 ----- ----- 9.420 0.324 RESID 42 (F): 5.245 -0.660 ----- ----- -1.139 -0.237 RESID 43 (C): -0.936 -0.279 ----- ----- 5.085 -0.348 RESID 44 (T): 0.839 -0.242 ----- ----- ----- -0.733 RESID 45 (T): 1.522 0.430 ----- ----- ----- -0.268 RESID 46 (H): 1.066 0.258 ----- ----- 0.358 0.034 DATA CS_STAT_INFO N RMS: 3.881 ppm Count: 44 Average Difference: 0.269 +/- 3.917 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 48 Average Difference: -0.096 +/- 0.471 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 6.123 ppm Count: 20 Average Difference: -3.445 +/- 5.193 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 44 Average Difference: -0.125 +/- 0.528 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 119.315 -0.615 RESID 2 (T): HA 4.847 4.847 4.626 0.221 RESID 2 (T): H 8.842 8.842 8.455 0.387 RESID 3 (C): N 125.400 125.400 127.087 -1.687 RESID 3 (C): HA 4.965 4.965 4.797 0.168 RESID 3 (C): CB 41.700 41.700 30.085 11.615 RESID 3 (C): H 8.950 8.950 9.015 -0.065 RESID 4 (E): N 120.200 120.200 122.956 -2.756 RESID 4 (E): HA 5.570 5.570 5.493 0.077 RESID 4 (E): H 8.550 8.550 8.573 -0.023 RESID 5 (S): N 116.000 116.000 116.537 -0.537 RESID 5 (S): HA 4.660 4.660 4.858 -0.198 RESID 5 (S): H 8.748 8.748 9.135 -0.387 RESID 6 (Q): N 127.200 127.200 120.002 7.198 RESID 6 (Q): HA 3.358 3.358 4.584 -1.226 RESID 6 (Q): H 8.993 8.993 8.485 0.508 RESID 7 (S): N 119.400 119.400 116.031 3.369 RESID 7 (S): HA 4.291 4.291 4.637 -0.346 RESID 7 (S): H 8.165 8.165 8.609 -0.444 RESID 8 (H): N 128.400 128.400 123.555 4.845 RESID 8 (H): HA 4.808 4.808 4.806 0.002 RESID 8 (H): CB 29.100 29.100 29.819 -0.719 RESID 8 (H): H 10.500 10.500 8.357 2.143 RESID 9 (K): N 119.100 119.100 119.944 -0.844 RESID 9 (K): HA 4.284 4.284 4.159 0.125 RESID 9 (K): H 8.401 8.401 7.637 0.764 RESID 10 (F): N 121.700 121.700 120.246 1.454 RESID 10 (F): HA 3.964 3.964 4.412 -0.448 RESID 10 (F): CB 39.000 39.000 40.045 -1.045 RESID 10 (F): H 8.324 8.324 7.484 0.840 RESID 11 (K): N 129.000 129.000 125.715 3.285 RESID 11 (K): HA 4.632 4.632 4.254 0.378 RESID 11 (K): CB 35.100 35.100 30.695 4.405 RESID 11 (K): H 7.905 7.905 7.304 0.601 RESID 12 (G): N 110.000 110.000 114.499 -4.499 RESID 12 (G): H 8.425 8.425 8.022 0.403 RESID 13 (P): HA 4.530 4.530 4.571 -0.041 RESID 13 (P): CB 31.900 31.900 33.028 -1.128 RESID 14 (C): N 125.200 125.200 119.105 6.095 RESID 14 (C): HA 4.728 4.728 4.367 0.361 RESID 14 (C): CB 33.100 33.100 25.117 7.983 RESID 14 (C): H 8.626 8.626 8.543 0.083 RESID 15 (A): N 130.100 130.100 130.380 -0.280 RESID 15 (A): HA 4.586 4.586 4.400 0.186 RESID 15 (A): H 8.735 8.735 8.344 0.391 RESID 16 (S): N 112.400 112.400 113.139 -0.739 RESID 16 (S): HA 4.812 4.812 4.813 -0.001 RESID 16 (S): H 7.673 7.673 8.087 -0.414 RESID 17 (D): N 130.800 130.800 127.205 3.595 RESID 17 (D): HA 4.340 4.340 4.326 0.014 RESID 17 (D): CB 40.200 40.200 40.744 -0.544 RESID 17 (D): H 9.211 9.211 8.981 0.230 RESID 18 (H): N 117.100 117.100 118.485 -1.385 RESID 18 (H): HA 4.431 4.431 4.305 0.126 RESID 18 (H): CB 28.100 28.100 30.011 -1.911 RESID 18 (H): H 8.714 8.714 8.352 0.362 RESID 19 (N): N 119.300 119.300 117.335 1.965 RESID 19 (N): HA 4.590 4.590 4.605 -0.015 RESID 19 (N): CB 38.200 38.200 38.210 -0.010 RESID 19 (N): H 8.001 8.001 8.539 -0.538 RESID 20 (C): N 117.500 117.500 118.909 -1.409 RESID 20 (C): HA 4.511 4.511 3.246 1.265 RESID 20 (C): CB 35.400 35.400 25.019 10.381 RESID 20 (C): H 7.646 7.646 8.027 -0.381 RESID 21 (A): N 121.700 121.700 122.414 -0.714 RESID 21 (A): HA 3.577 3.577 3.812 -0.235 RESID 21 (A): H 8.851 8.851 8.405 0.446 RESID 22 (S): N 112.200 112.200 114.660 -2.460 RESID 22 (S): HA 4.212 4.212 4.098 0.114 RESID 22 (S): H 8.040 8.040 8.063 -0.023 RESID 23 (V): N 123.400 123.400 122.768 0.632 RESID 23 (V): HA 3.842 3.842 3.696 0.146 RESID 23 (V): CB 32.000 32.000 31.461 0.539 RESID 23 (V): H 7.940 7.940 8.284 -0.344 RESID 24 (C): N 121.400 121.400 119.940 1.460 RESID 24 (C): HA 4.714 4.714 4.277 0.437 RESID 24 (C): CB 38.400 38.400 25.633 12.767 RESID 24 (C): H 9.188 9.188 8.102 1.086 RESID 25 (Q): N 120.500 120.500 118.413 2.087 RESID 25 (Q): CB 31.100 31.100 28.690 2.410 RESID 25 (Q): H 8.414 8.414 8.442 -0.028 RESID 26 (T): N 114.500 114.500 111.394 3.106 RESID 26 (T): HA 4.527 4.527 3.915 0.612 RESID 26 (T): H 8.084 8.084 7.894 0.190 RESID 27 (E): N 122.100 122.100 121.593 0.507 RESID 27 (E): HA 4.441 4.441 4.120 0.321 RESID 27 (E): H 7.705 7.705 7.957 -0.252 RESID 28 (R): N 109.500 109.500 117.721 -8.221 RESID 28 (R): HA 3.923 3.923 4.421 -0.498 RESID 28 (R): H 7.817 7.817 8.002 -0.185 RESID 29 (F): N 117.700 117.700 124.821 -7.121 RESID 29 (F): HA 4.986 4.986 4.385 0.601 RESID 29 (F): H 7.945 7.945 8.912 -0.967 RESID 30 (S): N 113.100 113.100 119.881 -6.781 RESID 30 (S): HA 4.590 4.590 4.835 -0.245 RESID 30 (S): H 8.660 8.660 8.247 0.413 RESID 31 (G): N 107.500 107.500 111.833 -4.333 RESID 31 (G): H 7.746 7.746 8.606 -0.860 RESID 32 (G): N 107.300 107.300 109.443 -2.143 RESID 32 (G): H 7.985 7.985 8.326 -0.341 RESID 33 (R): N 115.400 115.400 124.692 -9.292 RESID 33 (R): HA 4.413 4.413 4.785 -0.372 RESID 33 (R): CB 32.800 32.800 34.565 -1.765 RESID 33 (R): H 8.935 8.935 9.014 -0.079 RESID 34 (C): N 120.200 120.200 120.960 -0.760 RESID 34 (C): HA 5.435 5.435 5.662 -0.227 RESID 34 (C): CB 36.700 36.700 26.789 9.911 RESID 34 (C): H 8.831 8.831 8.762 0.069 RESID 35 (R): N 121.700 121.700 126.309 -4.609 RESID 35 (R): HA 4.690 4.690 4.825 -0.135 RESID 35 (R): H 9.507 9.507 9.360 0.147 RESID 36 (G): N 109.200 109.200 112.306 -3.106 RESID 36 (G): H 8.466 8.466 8.082 0.384 RESID 37 (F): N 121.700 121.700 120.167 1.533 RESID 37 (F): HA 4.421 4.421 4.409 0.012 RESID 37 (F): CB 38.600 38.600 39.499 -0.899 RESID 37 (F): H 8.530 8.530 8.829 -0.299 RESID 38 (R): N 118.500 118.500 117.518 0.982 RESID 38 (R): HA 3.795 3.795 4.340 -0.545 RESID 38 (R): H 8.023 8.023 8.292 -0.269 RESID 39 (R): N 117.500 117.500 118.448 -0.948 RESID 39 (R): HA 4.162 4.162 3.915 0.247 RESID 39 (R): H 8.222 8.222 7.960 0.263 RESID 40 (R): N 122.500 122.500 120.186 2.314 RESID 40 (R): HA 4.592 4.592 4.589 0.003 RESID 40 (R): H 8.292 8.292 8.280 0.012 RESID 41 (C): N 120.100 120.100 121.566 -1.466 RESID 41 (C): HA 4.717 4.717 4.984 -0.267 RESID 41 (C): CB 35.200 35.200 26.332 8.868 RESID 41 (C): H 9.320 9.320 8.683 0.637 RESID 42 (F): N 130.000 130.000 127.282 2.718 RESID 42 (F): HA 4.485 4.485 5.027 -0.542 RESID 42 (F): CB 41.500 41.500 42.690 -1.190 RESID 42 (F): H 8.910 8.910 9.315 -0.405 RESID 43 (C): N 120.900 120.900 122.103 -1.203 RESID 43 (C): HA 5.392 5.392 5.826 -0.434 RESID 43 (C): CB 36.200 36.200 30.770 5.430 RESID 43 (C): H 8.819 8.819 8.990 -0.171 RESID 44 (T): N 115.200 115.200 116.794 -1.594 RESID 44 (T): HA 5.029 5.029 5.251 -0.222 RESID 44 (T): H 8.420 8.420 8.897 -0.477 RESID 45 (T): N 116.900 116.900 119.037 -2.137 RESID 45 (T): HA 4.849 4.849 4.693 0.156 RESID 45 (T): H 8.538 8.538 8.909 -0.371 RESID 46 (H): N 121.800 121.800 121.130 0.670 RESID 46 (H): HA 5.071 5.071 5.198 -0.127 RESID 46 (H): CB 28.700 28.700 31.269 -2.569 RESID 46 (H): H 8.548 8.548 8.624 -0.076 N HA C CA CB H RESID 3 (C): -1.687 0.168 ----- ----- 11.615 -0.065 RESID 4 (E): -2.756 0.077 ----- ----- ----- -0.023 RESID 5 (S): -0.537 -0.198 ----- ----- ----- -0.387 RESID 6 (Q): 7.198 -1.226 ----- ----- ----- 0.508 RESID 7 (S): 3.369 -0.346 ----- ----- ----- -0.444 RESID 8 (H): 4.845 0.002 ----- ----- -0.719 2.143 RESID 9 (K): -0.844 0.125 ----- ----- ----- 0.764 RESID 10 (F): 1.454 -0.448 ----- ----- -1.045 0.840 RESID 11 (K): 3.285 0.378 ----- ----- 4.405 0.601 RESID 12 (G): -4.499 ----- ----- ----- ----- 0.403 RESID 13 (P): ----- -0.041 ----- ----- -1.128 ----- RESID 14 (C): 6.095 0.361 ----- ----- 7.983 0.083 RESID 15 (A): -0.280 0.186 ----- ----- ----- 0.391 RESID 16 (S): -0.739 -0.001 ----- ----- ----- -0.414 RESID 17 (D): 3.595 0.014 ----- ----- -0.544 0.230 RESID 18 (H): -1.385 0.126 ----- ----- -1.911 0.362 RESID 19 (N): 1.965 -0.015 ----- ----- -0.010 -0.538 RESID 20 (C): -1.409 1.265 ----- ----- 10.381 -0.381 RESID 21 (A): -0.714 -0.235 ----- ----- ----- 0.446 RESID 22 (S): -2.460 0.114 ----- ----- ----- -0.023 RESID 23 (V): 0.632 0.146 ----- ----- 0.539 -0.344 RESID 24 (C): 1.460 0.437 ----- ----- 12.767 1.086 RESID 25 (Q): 2.087 ----- ----- ----- 2.410 -0.028 RESID 26 (T): 3.106 0.612 ----- ----- ----- 0.190 RESID 27 (E): 0.507 0.321 ----- ----- ----- -0.252 RESID 28 (R): -8.221 -0.498 ----- ----- ----- -0.185 RESID 29 (F): -7.121 0.601 ----- ----- ----- -0.967 RESID 30 (S): -6.781 -0.245 ----- ----- ----- 0.413 RESID 31 (G): -4.333 ----- ----- ----- ----- -0.860 RESID 32 (G): -2.143 ----- ----- ----- ----- -0.341 RESID 33 (R): -9.292 -0.372 ----- ----- -1.765 -0.079 RESID 34 (C): -0.760 -0.227 ----- ----- 9.911 0.069 RESID 35 (R): -4.609 -0.135 ----- ----- ----- 0.147 RESID 36 (G): -3.106 ----- ----- ----- ----- 0.384 RESID 37 (F): 1.533 0.012 ----- ----- -0.899 -0.299 RESID 38 (R): 0.982 -0.545 ----- ----- ----- -0.269 RESID 39 (R): -0.948 0.247 ----- ----- ----- 0.263 RESID 40 (R): 2.314 0.003 ----- ----- ----- 0.012 RESID 41 (C): -1.466 -0.267 ----- ----- 8.868 0.637 RESID 42 (F): 2.718 -0.542 ----- ----- -1.190 -0.405 RESID 43 (C): -1.203 -0.434 ----- ----- 5.430 -0.171 RESID 44 (T): -1.594 -0.222 ----- ----- ----- -0.477 RESID 45 (T): -2.137 0.156 ----- ----- ----- -0.371 RESID 46 (H): 0.670 -0.127 ----- ----- -2.569 -0.076 DATA CS_STAT_INFO N RMS: 3.526 ppm Count: 44 Average Difference: 0.541 +/- 3.524 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 48 Average Difference: -0.034 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 6.000 ppm Count: 20 Average Difference: -3.127 +/- 5.254 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 44 Average Difference: -0.067 +/- 0.548 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 116.066 2.634 RESID 2 (T): HA 4.847 4.847 4.633 0.214 RESID 2 (T): H 8.842 8.842 8.306 0.536 RESID 3 (C): N 125.400 125.400 124.505 0.895 RESID 3 (C): HA 4.965 4.965 4.666 0.299 RESID 3 (C): CB 41.700 41.700 26.200 15.500 RESID 3 (C): H 8.950 8.950 8.659 0.291 RESID 4 (E): N 120.200 120.200 127.618 -7.418 RESID 4 (E): HA 5.570 5.570 5.464 0.106 RESID 4 (E): H 8.550 8.550 8.580 -0.030 RESID 5 (S): N 116.000 116.000 115.170 0.830 RESID 5 (S): HA 4.660 4.660 4.754 -0.094 RESID 5 (S): H 8.748 8.748 8.701 0.047 RESID 6 (Q): N 127.200 127.200 119.568 7.632 RESID 6 (Q): HA 3.358 3.358 4.356 -0.998 RESID 6 (Q): H 8.993 8.993 8.351 0.642 RESID 7 (S): N 119.400 119.400 119.613 -0.213 RESID 7 (S): HA 4.291 4.291 4.947 -0.656 RESID 7 (S): H 8.165 8.165 8.543 -0.378 RESID 8 (H): N 128.400 128.400 120.956 7.444 RESID 8 (H): HA 4.808 4.808 4.871 -0.063 RESID 8 (H): CB 29.100 29.100 30.350 -1.250 RESID 8 (H): H 10.500 10.500 8.719 1.781 RESID 9 (K): N 119.100 119.100 120.530 -1.430 RESID 9 (K): HA 4.284 4.284 3.972 0.312 RESID 9 (K): H 8.401 8.401 8.099 0.302 RESID 10 (F): N 121.700 121.700 120.020 1.680 RESID 10 (F): HA 3.964 3.964 4.399 -0.435 RESID 10 (F): CB 39.000 39.000 40.169 -1.169 RESID 10 (F): H 8.324 8.324 7.942 0.382 RESID 11 (K): N 129.000 129.000 127.395 1.605 RESID 11 (K): HA 4.632 4.632 4.162 0.470 RESID 11 (K): CB 35.100 35.100 32.205 2.895 RESID 11 (K): H 7.905 7.905 7.585 0.320 RESID 12 (G): N 110.000 110.000 114.720 -4.720 RESID 12 (G): H 8.425 8.425 8.137 0.288 RESID 13 (P): HA 4.530 4.530 4.497 0.033 RESID 13 (P): CB 31.900 31.900 32.741 -0.841 RESID 14 (C): N 125.200 125.200 120.531 4.669 RESID 14 (C): HA 4.728 4.728 4.341 0.387 RESID 14 (C): CB 33.100 33.100 24.728 8.372 RESID 14 (C): H 8.626 8.626 8.312 0.314 RESID 15 (A): N 130.100 130.100 130.982 -0.882 RESID 15 (A): HA 4.586 4.586 4.308 0.278 RESID 15 (A): H 8.735 8.735 8.469 0.266 RESID 16 (S): N 112.400 112.400 114.198 -1.798 RESID 16 (S): HA 4.812 4.812 4.651 0.161 RESID 16 (S): H 7.673 7.673 7.894 -0.221 RESID 17 (D): N 130.800 130.800 130.454 0.346 RESID 17 (D): HA 4.340 4.340 4.233 0.107 RESID 17 (D): CB 40.200 40.200 40.496 -0.296 RESID 17 (D): H 9.211 9.211 8.995 0.216 RESID 18 (H): N 117.100 117.100 119.810 -2.710 RESID 18 (H): HA 4.431 4.431 4.178 0.253 RESID 18 (H): CB 28.100 28.100 30.148 -2.048 RESID 18 (H): H 8.714 8.714 7.908 0.806 RESID 19 (N): N 119.300 119.300 117.850 1.450 RESID 19 (N): HA 4.590 4.590 4.598 -0.008 RESID 19 (N): CB 38.200 38.200 38.614 -0.414 RESID 19 (N): H 8.001 8.001 7.843 0.158 RESID 20 (C): N 117.500 117.500 119.531 -2.031 RESID 20 (C): HA 4.511 4.511 3.746 0.765 RESID 20 (C): CB 35.400 35.400 24.892 10.508 RESID 20 (C): H 7.646 7.646 8.190 -0.544 RESID 21 (A): N 121.700 121.700 123.027 -1.327 RESID 21 (A): HA 3.577 3.577 3.878 -0.301 RESID 21 (A): H 8.851 8.851 8.244 0.607 RESID 22 (S): N 112.200 112.200 114.233 -2.033 RESID 22 (S): HA 4.212 4.212 4.159 0.053 RESID 22 (S): H 8.040 8.040 7.903 0.137 RESID 23 (V): N 123.400 123.400 122.586 0.814 RESID 23 (V): HA 3.842 3.842 3.736 0.106 RESID 23 (V): CB 32.000 32.000 31.517 0.483 RESID 23 (V): H 7.940 7.940 8.332 -0.392 RESID 24 (C): N 121.400 121.400 119.738 1.662 RESID 24 (C): HA 4.714 4.714 4.356 0.358 RESID 24 (C): CB 38.400 38.400 25.634 12.765 RESID 24 (C): H 9.188 9.188 8.197 0.991 RESID 25 (Q): N 120.500 120.500 118.337 2.163 RESID 25 (Q): CB 31.100 31.100 29.037 2.063 RESID 25 (Q): H 8.414 8.414 8.363 0.051 RESID 26 (T): N 114.500 114.500 110.442 4.058 RESID 26 (T): HA 4.527 4.527 4.169 0.358 RESID 26 (T): H 8.084 8.084 7.937 0.147 RESID 27 (E): N 122.100 122.100 121.664 0.436 RESID 27 (E): HA 4.441 4.441 4.131 0.310 RESID 27 (E): H 7.705 7.705 8.105 -0.400 RESID 28 (R): N 109.500 109.500 114.219 -4.719 RESID 28 (R): HA 3.923 3.923 4.349 -0.426 RESID 28 (R): H 7.817 7.817 7.717 0.100 RESID 29 (F): N 117.700 117.700 118.464 -0.764 RESID 29 (F): HA 4.986 4.986 4.467 0.519 RESID 29 (F): H 7.945 7.945 7.711 0.234 RESID 30 (S): N 113.100 113.100 117.270 -4.170 RESID 30 (S): HA 4.590 4.590 4.530 0.060 RESID 30 (S): H 8.660 8.660 8.842 -0.182 RESID 31 (G): N 107.500 107.500 107.913 -0.413 RESID 31 (G): H 7.746 7.746 7.998 -0.252 RESID 32 (G): N 107.300 107.300 107.990 -0.690 RESID 32 (G): H 7.985 7.985 8.071 -0.086 RESID 33 (R): N 115.400 115.400 122.364 -6.964 RESID 33 (R): HA 4.413 4.413 4.698 -0.285 RESID 33 (R): CB 32.800 32.800 34.240 -1.440 RESID 33 (R): H 8.935 8.935 8.882 0.053 RESID 34 (C): N 120.200 120.200 118.702 1.498 RESID 34 (C): HA 5.435 5.435 5.498 -0.063 RESID 34 (C): CB 36.700 36.700 28.899 7.801 RESID 34 (C): H 8.831 8.831 8.601 0.230 RESID 35 (R): N 121.700 121.700 124.500 -2.800 RESID 35 (R): HA 4.690 4.690 4.237 0.453 RESID 35 (R): H 9.507 9.507 8.723 0.784 RESID 36 (G): N 109.200 109.200 116.211 -7.011 RESID 36 (G): H 8.466 8.466 8.339 0.127 RESID 37 (F): N 121.700 121.700 120.344 1.356 RESID 37 (F): HA 4.421 4.421 4.696 -0.275 RESID 37 (F): CB 38.600 38.600 39.514 -0.914 RESID 37 (F): H 8.530 8.530 8.233 0.297 RESID 38 (R): N 118.500 118.500 120.839 -2.339 RESID 38 (R): HA 3.795 3.795 4.248 -0.453 RESID 38 (R): H 8.023 8.023 8.152 -0.129 RESID 39 (R): N 117.500 117.500 113.296 4.204 RESID 39 (R): HA 4.162 4.162 3.944 0.218 RESID 39 (R): H 8.222 8.222 7.716 0.506 RESID 40 (R): N 122.500 122.500 118.969 3.531 RESID 40 (R): HA 4.592 4.592 4.647 -0.055 RESID 40 (R): H 8.292 8.292 8.081 0.211 RESID 41 (C): N 120.100 120.100 124.532 -4.432 RESID 41 (C): HA 4.717 4.717 4.689 0.028 RESID 41 (C): CB 35.200 35.200 25.842 9.358 RESID 41 (C): H 9.320 9.320 8.969 0.351 RESID 42 (F): N 130.000 130.000 125.108 4.892 RESID 42 (F): HA 4.485 4.485 4.801 -0.316 RESID 42 (F): CB 41.500 41.500 43.319 -1.819 RESID 42 (F): H 8.910 8.910 9.197 -0.287 RESID 43 (C): N 120.900 120.900 118.491 2.409 RESID 43 (C): HA 5.392 5.392 4.956 0.436 RESID 43 (C): CB 36.200 36.200 30.408 5.792 RESID 43 (C): H 8.819 8.819 8.991 -0.172 RESID 44 (T): N 115.200 115.200 115.609 -0.409 RESID 44 (T): HA 5.029 5.029 5.046 -0.017 RESID 44 (T): H 8.420 8.420 8.854 -0.433 RESID 45 (T): N 116.900 116.900 116.648 0.252 RESID 45 (T): HA 4.849 4.849 4.660 0.189 RESID 45 (T): H 8.538 8.538 8.875 -0.337 RESID 46 (H): N 121.800 121.800 119.491 2.309 RESID 46 (H): HA 5.071 5.071 4.911 0.160 RESID 46 (H): CB 28.700 28.700 31.221 -2.521 RESID 46 (H): H 8.548 8.548 8.493 0.055 N HA C CA CB H RESID 3 (C): 0.895 0.299 ----- ----- 15.500 0.291 RESID 4 (E): -7.418 0.106 ----- ----- ----- -0.030 RESID 5 (S): 0.830 -0.094 ----- ----- ----- 0.047 RESID 6 (Q): 7.632 -0.998 ----- ----- ----- 0.642 RESID 7 (S): -0.213 -0.656 ----- ----- ----- -0.378 RESID 8 (H): 7.444 -0.063 ----- ----- -1.250 1.781 RESID 9 (K): -1.430 0.312 ----- ----- ----- 0.302 RESID 10 (F): 1.680 -0.435 ----- ----- -1.169 0.382 RESID 11 (K): 1.605 0.470 ----- ----- 2.895 0.320 RESID 12 (G): -4.720 ----- ----- ----- ----- 0.288 RESID 13 (P): ----- 0.033 ----- ----- -0.841 ----- RESID 14 (C): 4.669 0.387 ----- ----- 8.372 0.314 RESID 15 (A): -0.882 0.278 ----- ----- ----- 0.266 RESID 16 (S): -1.798 0.161 ----- ----- ----- -0.221 RESID 17 (D): 0.346 0.107 ----- ----- -0.296 0.216 RESID 18 (H): -2.710 0.253 ----- ----- -2.048 0.806 RESID 19 (N): 1.450 -0.008 ----- ----- -0.414 0.158 RESID 20 (C): -2.031 0.765 ----- ----- 10.508 -0.544 RESID 21 (A): -1.327 -0.301 ----- ----- ----- 0.607 RESID 22 (S): -2.033 0.053 ----- ----- ----- 0.137 RESID 23 (V): 0.814 0.106 ----- ----- 0.483 -0.392 RESID 24 (C): 1.662 0.358 ----- ----- 12.765 0.991 RESID 25 (Q): 2.163 ----- ----- ----- 2.063 0.051 RESID 26 (T): 4.058 0.358 ----- ----- ----- 0.147 RESID 27 (E): 0.436 0.310 ----- ----- ----- -0.400 RESID 28 (R): -4.719 -0.426 ----- ----- ----- 0.100 RESID 29 (F): -0.764 0.519 ----- ----- ----- 0.234 RESID 30 (S): -4.170 0.060 ----- ----- ----- -0.182 RESID 31 (G): -0.413 ----- ----- ----- ----- -0.252 RESID 32 (G): -0.690 ----- ----- ----- ----- -0.086 RESID 33 (R): -6.964 -0.285 ----- ----- -1.440 0.053 RESID 34 (C): 1.498 -0.063 ----- ----- 7.801 0.230 RESID 35 (R): -2.800 0.453 ----- ----- ----- 0.784 RESID 36 (G): -7.011 ----- ----- ----- ----- 0.127 RESID 37 (F): 1.356 -0.275 ----- ----- -0.914 0.297 RESID 38 (R): -2.339 -0.453 ----- ----- ----- -0.129 RESID 39 (R): 4.204 0.218 ----- ----- ----- 0.506 RESID 40 (R): 3.531 -0.055 ----- ----- ----- 0.211 RESID 41 (C): -4.432 0.028 ----- ----- 9.358 0.351 RESID 42 (F): 4.892 -0.316 ----- ----- -1.819 -0.287 RESID 43 (C): 2.409 0.436 ----- ----- 5.792 -0.172 RESID 44 (T): -0.409 -0.017 ----- ----- ----- -0.433 RESID 45 (T): 0.252 0.189 ----- ----- ----- -0.337 RESID 46 (H): 2.309 0.160 ----- ----- -2.521 0.055 DATA CS_STAT_INFO N RMS: 3.431 ppm Count: 44 Average Difference: 0.011 +/- 3.471 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 48 Average Difference: -0.085 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 6.321 ppm Count: 20 Average Difference: -3.141 +/- 5.628 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 44 Average Difference: -0.168 +/- 0.432 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 116.403 2.297 RESID 2 (T): HA 4.847 4.847 4.643 0.204 RESID 2 (T): H 8.842 8.842 8.006 0.836 RESID 3 (C): N 125.400 125.400 124.126 1.274 RESID 3 (C): HA 4.965 4.965 4.829 0.136 RESID 3 (C): CB 41.700 41.700 29.578 12.122 RESID 3 (C): H 8.950 8.950 9.232 -0.282 RESID 4 (E): N 120.200 120.200 123.442 -3.242 RESID 4 (E): HA 5.570 5.570 5.543 0.027 RESID 4 (E): H 8.550 8.550 8.534 0.016 RESID 5 (S): N 116.000 116.000 116.092 -0.092 RESID 5 (S): HA 4.660 4.660 4.846 -0.186 RESID 5 (S): H 8.748 8.748 8.984 -0.236 RESID 6 (Q): N 127.200 127.200 120.384 6.816 RESID 6 (Q): HA 3.358 3.358 4.542 -1.184 RESID 6 (Q): H 8.993 8.993 8.689 0.304 RESID 7 (S): N 119.400 119.400 121.364 -1.964 RESID 7 (S): HA 4.291 4.291 4.709 -0.418 RESID 7 (S): H 8.165 8.165 8.568 -0.403 RESID 8 (H): N 128.400 128.400 120.181 8.219 RESID 8 (H): HA 4.808 4.808 4.848 -0.040 RESID 8 (H): CB 29.100 29.100 30.180 -1.080 RESID 8 (H): H 10.500 10.500 8.211 2.289 RESID 9 (K): N 119.100 119.100 121.082 -1.982 RESID 9 (K): HA 4.284 4.284 4.136 0.148 RESID 9 (K): H 8.401 8.401 7.937 0.464 RESID 10 (F): N 121.700 121.700 120.244 1.456 RESID 10 (F): HA 3.964 3.964 4.413 -0.449 RESID 10 (F): CB 39.000 39.000 40.058 -1.058 RESID 10 (F): H 8.324 8.324 8.030 0.294 RESID 11 (K): N 129.000 129.000 126.623 2.377 RESID 11 (K): HA 4.632 4.632 4.134 0.498 RESID 11 (K): CB 35.100 35.100 31.436 3.664 RESID 11 (K): H 7.905 7.905 7.726 0.179 RESID 12 (G): N 110.000 110.000 112.138 -2.138 RESID 12 (G): H 8.425 8.425 7.799 0.626 RESID 13 (P): HA 4.530 4.530 4.487 0.043 RESID 13 (P): CB 31.900 31.900 29.777 2.123 RESID 14 (C): N 125.200 125.200 117.685 7.515 RESID 14 (C): HA 4.728 4.728 4.161 0.567 RESID 14 (C): CB 33.100 33.100 26.895 6.205 RESID 14 (C): H 8.626 8.626 8.395 0.231 RESID 15 (A): N 130.100 130.100 130.755 -0.655 RESID 15 (A): HA 4.586 4.586 4.290 0.296 RESID 15 (A): H 8.735 8.735 8.934 -0.199 RESID 16 (S): N 112.400 112.400 114.217 -1.817 RESID 16 (S): HA 4.812 4.812 4.717 0.095 RESID 16 (S): H 7.673 7.673 7.851 -0.178 RESID 17 (D): N 130.800 130.800 128.230 2.570 RESID 17 (D): HA 4.340 4.340 4.144 0.196 RESID 17 (D): CB 40.200 40.200 41.079 -0.879 RESID 17 (D): H 9.211 9.211 9.123 0.088 RESID 18 (H): N 117.100 117.100 117.462 -0.362 RESID 18 (H): HA 4.431 4.431 4.201 0.230 RESID 18 (H): CB 28.100 28.100 29.851 -1.751 RESID 18 (H): H 8.714 8.714 8.487 0.227 RESID 19 (N): N 119.300 119.300 117.861 1.439 RESID 19 (N): HA 4.590 4.590 4.301 0.289 RESID 19 (N): CB 38.200 38.200 38.064 0.136 RESID 19 (N): H 8.001 8.001 7.603 0.398 RESID 20 (C): N 117.500 117.500 119.467 -1.967 RESID 20 (C): HA 4.511 4.511 3.704 0.807 RESID 20 (C): CB 35.400 35.400 25.019 10.381 RESID 20 (C): H 7.646 7.646 7.975 -0.329 RESID 21 (A): N 121.700 121.700 123.132 -1.432 RESID 21 (A): HA 3.577 3.577 3.864 -0.287 RESID 21 (A): H 8.851 8.851 8.446 0.405 RESID 22 (S): N 112.200 112.200 113.689 -1.489 RESID 22 (S): HA 4.212 4.212 4.099 0.113 RESID 22 (S): H 8.040 8.040 7.951 0.089 RESID 23 (V): N 123.400 123.400 122.923 0.477 RESID 23 (V): HA 3.842 3.842 3.670 0.172 RESID 23 (V): CB 32.000 32.000 31.508 0.492 RESID 23 (V): H 7.940 7.940 8.115 -0.175 RESID 24 (C): N 121.400 121.400 119.362 2.038 RESID 24 (C): HA 4.714 4.714 4.131 0.583 RESID 24 (C): CB 38.400 38.400 25.672 12.727 RESID 24 (C): H 9.188 9.188 8.067 1.121 RESID 25 (Q): N 120.500 120.500 117.897 2.603 RESID 25 (Q): CB 31.100 31.100 29.036 2.064 RESID 25 (Q): H 8.414 8.414 8.205 0.209 RESID 26 (T): N 114.500 114.500 110.316 4.184 RESID 26 (T): HA 4.527 4.527 4.075 0.452 RESID 26 (T): H 8.084 8.084 7.778 0.306 RESID 27 (E): N 122.100 122.100 120.844 1.256 RESID 27 (E): HA 4.441 4.441 4.197 0.244 RESID 27 (E): H 7.705 7.705 8.131 -0.426 RESID 28 (R): N 109.500 109.500 116.459 -6.959 RESID 28 (R): HA 3.923 3.923 4.319 -0.396 RESID 28 (R): H 7.817 7.817 7.693 0.124 RESID 29 (F): N 117.700 117.700 118.929 -1.229 RESID 29 (F): HA 4.986 4.986 4.697 0.289 RESID 29 (F): H 7.945 7.945 8.583 -0.638 RESID 30 (S): N 113.100 113.100 118.803 -5.703 RESID 30 (S): HA 4.590 4.590 4.914 -0.324 RESID 30 (S): H 8.660 8.660 8.212 0.448 RESID 31 (G): N 107.500 107.500 112.282 -4.782 RESID 31 (G): H 7.746 7.746 8.492 -0.746 RESID 32 (G): N 107.300 107.300 111.182 -3.882 RESID 32 (G): H 7.985 7.985 8.265 -0.280 RESID 33 (R): N 115.400 115.400 119.530 -4.130 RESID 33 (R): HA 4.413 4.413 4.770 -0.357 RESID 33 (R): CB 32.800 32.800 34.991 -2.191 RESID 33 (R): H 8.935 8.935 8.806 0.129 RESID 34 (C): N 120.200 120.200 121.119 -0.919 RESID 34 (C): HA 5.435 5.435 5.400 0.035 RESID 34 (C): CB 36.700 36.700 26.249 10.451 RESID 34 (C): H 8.831 8.831 8.744 0.087 RESID 35 (R): N 121.700 121.700 128.948 -7.248 RESID 35 (R): HA 4.690 4.690 4.593 0.097 RESID 35 (R): H 9.507 9.507 8.867 0.640 RESID 36 (G): N 109.200 109.200 109.529 -0.329 RESID 36 (G): H 8.466 8.466 7.950 0.516 RESID 37 (F): N 121.700 121.700 120.074 1.626 RESID 37 (F): HA 4.421 4.421 4.585 -0.164 RESID 37 (F): CB 38.600 38.600 39.292 -0.692 RESID 37 (F): H 8.530 8.530 8.084 0.446 RESID 38 (R): N 118.500 118.500 118.824 -0.324 RESID 38 (R): HA 3.795 3.795 4.520 -0.725 RESID 38 (R): H 8.023 8.023 8.164 -0.141 RESID 39 (R): N 117.500 117.500 119.570 -2.070 RESID 39 (R): HA 4.162 4.162 4.623 -0.461 RESID 39 (R): H 8.222 8.222 8.264 -0.042 RESID 40 (R): N 122.500 122.500 120.257 2.243 RESID 40 (R): HA 4.592 4.592 4.596 -0.004 RESID 40 (R): H 8.292 8.292 8.230 0.062 RESID 41 (C): N 120.100 120.100 119.028 1.072 RESID 41 (C): HA 4.717 4.717 5.531 -0.814 RESID 41 (C): CB 35.200 35.200 28.614 6.586 RESID 41 (C): H 9.320 9.320 8.508 0.812 RESID 42 (F): N 130.000 130.000 125.839 4.161 RESID 42 (F): HA 4.485 4.485 5.384 -0.899 RESID 42 (F): CB 41.500 41.500 43.690 -2.190 RESID 42 (F): H 8.910 8.910 9.020 -0.110 RESID 43 (C): N 120.900 120.900 121.074 -0.174 RESID 43 (C): HA 5.392 5.392 5.582 -0.190 RESID 43 (C): CB 36.200 36.200 31.415 4.785 RESID 43 (C): H 8.819 8.819 8.925 -0.106 RESID 44 (T): N 115.200 115.200 115.580 -0.380 RESID 44 (T): HA 5.029 5.029 5.415 -0.386 RESID 44 (T): H 8.420 8.420 8.950 -0.530 RESID 45 (T): N 116.900 116.900 117.678 -0.778 RESID 45 (T): HA 4.849 4.849 4.822 0.027 RESID 45 (T): H 8.538 8.538 8.932 -0.394 RESID 46 (H): N 121.800 121.800 122.710 -0.910 RESID 46 (H): HA 5.071 5.071 4.716 0.355 RESID 46 (H): CB 28.700 28.700 30.194 -1.494 RESID 46 (H): H 8.548 8.548 8.607 -0.059 N HA C CA CB H RESID 3 (C): 1.274 0.136 ----- ----- 12.122 -0.282 RESID 4 (E): -3.242 0.027 ----- ----- ----- 0.016 RESID 5 (S): -0.092 -0.186 ----- ----- ----- -0.236 RESID 6 (Q): 6.816 -1.184 ----- ----- ----- 0.304 RESID 7 (S): -1.964 -0.418 ----- ----- ----- -0.403 RESID 8 (H): 8.219 -0.040 ----- ----- -1.080 2.289 RESID 9 (K): -1.982 0.148 ----- ----- ----- 0.464 RESID 10 (F): 1.456 -0.449 ----- ----- -1.058 0.294 RESID 11 (K): 2.377 0.498 ----- ----- 3.664 0.179 RESID 12 (G): -2.138 ----- ----- ----- ----- 0.626 RESID 13 (P): ----- 0.043 ----- ----- 2.123 ----- RESID 14 (C): 7.515 0.567 ----- ----- 6.205 0.231 RESID 15 (A): -0.655 0.296 ----- ----- ----- -0.199 RESID 16 (S): -1.817 0.095 ----- ----- ----- -0.178 RESID 17 (D): 2.570 0.196 ----- ----- -0.879 0.088 RESID 18 (H): -0.362 0.230 ----- ----- -1.751 0.227 RESID 19 (N): 1.439 0.289 ----- ----- 0.136 0.398 RESID 20 (C): -1.967 0.807 ----- ----- 10.381 -0.329 RESID 21 (A): -1.432 -0.287 ----- ----- ----- 0.405 RESID 22 (S): -1.489 0.113 ----- ----- ----- 0.089 RESID 23 (V): 0.477 0.172 ----- ----- 0.492 -0.175 RESID 24 (C): 2.038 0.583 ----- ----- 12.727 1.121 RESID 25 (Q): 2.603 ----- ----- ----- 2.064 0.209 RESID 26 (T): 4.184 0.452 ----- ----- ----- 0.306 RESID 27 (E): 1.256 0.244 ----- ----- ----- -0.426 RESID 28 (R): -6.959 -0.396 ----- ----- ----- 0.124 RESID 29 (F): -1.229 0.289 ----- ----- ----- -0.638 RESID 30 (S): -5.703 -0.324 ----- ----- ----- 0.448 RESID 31 (G): -4.782 ----- ----- ----- ----- -0.746 RESID 32 (G): -3.882 ----- ----- ----- ----- -0.280 RESID 33 (R): -4.130 -0.357 ----- ----- -2.191 0.129 RESID 34 (C): -0.919 0.035 ----- ----- 10.451 0.087 RESID 35 (R): -7.248 0.097 ----- ----- ----- 0.640 RESID 36 (G): -0.329 ----- ----- ----- ----- 0.516 RESID 37 (F): 1.626 -0.164 ----- ----- -0.692 0.446 RESID 38 (R): -0.324 -0.725 ----- ----- ----- -0.141 RESID 39 (R): -2.070 -0.461 ----- ----- ----- -0.042 RESID 40 (R): 2.243 -0.004 ----- ----- ----- 0.062 RESID 41 (C): 1.072 -0.814 ----- ----- 6.586 0.812 RESID 42 (F): 4.161 -0.899 ----- ----- -2.190 -0.110 RESID 43 (C): -0.174 -0.190 ----- ----- 4.785 -0.106 RESID 44 (T): -0.380 -0.386 ----- ----- ----- -0.530 RESID 45 (T): -0.778 0.027 ----- ----- ----- -0.394 RESID 46 (H): -0.910 0.355 ----- ----- -1.494 -0.059 DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 44 Average Difference: 0.076 +/- 3.347 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 48 Average Difference: 0.014 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.795 ppm Count: 20 Average Difference: -3.020 +/- 5.074 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 44 Average Difference: -0.138 +/- 0.523 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 117.439 1.261 RESID 2 (T): HA 4.847 4.847 4.683 0.164 RESID 2 (T): H 8.842 8.842 8.368 0.474 RESID 3 (C): N 125.400 125.400 126.179 -0.779 RESID 3 (C): HA 4.965 4.965 4.946 0.019 RESID 3 (C): CB 41.700 41.700 31.424 10.276 RESID 3 (C): H 8.950 8.950 9.079 -0.129 RESID 4 (E): N 120.200 120.200 122.137 -1.937 RESID 4 (E): HA 5.570 5.570 5.400 0.170 RESID 4 (E): H 8.550 8.550 8.596 -0.046 RESID 5 (S): N 116.000 116.000 114.373 1.627 RESID 5 (S): HA 4.660 4.660 4.889 -0.229 RESID 5 (S): H 8.748 8.748 9.071 -0.323 RESID 6 (Q): N 127.200 127.200 120.391 6.809 RESID 6 (Q): HA 3.358 3.358 4.311 -0.953 RESID 6 (Q): H 8.993 8.993 8.471 0.522 RESID 7 (S): N 119.400 119.400 119.331 0.069 RESID 7 (S): HA 4.291 4.291 4.580 -0.289 RESID 7 (S): H 8.165 8.165 8.421 -0.256 RESID 8 (H): N 128.400 128.400 124.602 3.798 RESID 8 (H): HA 4.808 4.808 4.929 -0.121 RESID 8 (H): CB 29.100 29.100 29.918 -0.818 RESID 8 (H): H 10.500 10.500 8.262 2.238 RESID 9 (K): N 119.100 119.100 120.541 -1.441 RESID 9 (K): HA 4.284 4.284 4.269 0.015 RESID 9 (K): H 8.401 8.401 7.902 0.499 RESID 10 (F): N 121.700 121.700 122.520 -0.820 RESID 10 (F): HA 3.964 3.964 4.315 -0.351 RESID 10 (F): CB 39.000 39.000 39.426 -0.426 RESID 10 (F): H 8.324 8.324 7.592 0.732 RESID 11 (K): N 129.000 129.000 127.228 1.772 RESID 11 (K): HA 4.632 4.632 4.391 0.241 RESID 11 (K): CB 35.100 35.100 34.330 0.770 RESID 11 (K): H 7.905 7.905 7.622 0.283 RESID 12 (G): N 110.000 110.000 111.278 -1.278 RESID 12 (G): H 8.425 8.425 8.185 0.240 RESID 13 (P): HA 4.530 4.530 4.644 -0.114 RESID 13 (P): CB 31.900 31.900 31.654 0.246 RESID 14 (C): N 125.200 125.200 125.936 -0.736 RESID 14 (C): HA 4.728 4.728 4.710 0.018 RESID 14 (C): CB 33.100 33.100 24.893 8.207 RESID 14 (C): H 8.626 8.626 9.130 -0.504 RESID 15 (A): N 130.100 130.100 127.939 2.161 RESID 15 (A): HA 4.586 4.586 4.449 0.137 RESID 15 (A): H 8.735 8.735 8.457 0.278 RESID 16 (S): N 112.400 112.400 117.691 -5.291 RESID 16 (S): HA 4.812 4.812 4.559 0.253 RESID 16 (S): H 7.673 7.673 8.258 -0.585 RESID 17 (D): N 130.800 130.800 124.166 6.634 RESID 17 (D): HA 4.340 4.340 4.178 0.162 RESID 17 (D): CB 40.200 40.200 40.478 -0.279 RESID 17 (D): H 9.211 9.211 8.156 1.055 RESID 18 (H): N 117.100 117.100 118.832 -1.732 RESID 18 (H): HA 4.431 4.431 4.219 0.212 RESID 18 (H): CB 28.100 28.100 30.040 -1.940 RESID 18 (H): H 8.714 8.714 8.470 0.244 RESID 19 (N): N 119.300 119.300 117.830 1.470 RESID 19 (N): HA 4.590 4.590 4.551 0.039 RESID 19 (N): CB 38.200 38.200 38.163 0.037 RESID 19 (N): H 8.001 8.001 7.608 0.393 RESID 20 (C): N 117.500 117.500 119.216 -1.716 RESID 20 (C): HA 4.511 4.511 3.686 0.825 RESID 20 (C): CB 35.400 35.400 24.674 10.726 RESID 20 (C): H 7.646 7.646 7.807 -0.161 RESID 21 (A): N 121.700 121.700 123.255 -1.555 RESID 21 (A): HA 3.577 3.577 3.808 -0.231 RESID 21 (A): H 8.851 8.851 8.322 0.529 RESID 22 (S): N 112.200 112.200 114.293 -2.093 RESID 22 (S): HA 4.212 4.212 4.067 0.145 RESID 22 (S): H 8.040 8.040 8.010 0.030 RESID 23 (V): N 123.400 123.400 122.462 0.938 RESID 23 (V): HA 3.842 3.842 3.675 0.167 RESID 23 (V): CB 32.000 32.000 31.542 0.458 RESID 23 (V): H 7.940 7.940 8.140 -0.200 RESID 24 (C): N 121.400 121.400 120.018 1.382 RESID 24 (C): HA 4.714 4.714 3.941 0.773 RESID 24 (C): CB 38.400 38.400 25.596 12.803 RESID 24 (C): H 9.188 9.188 8.376 0.812 RESID 25 (Q): N 120.500 120.500 117.630 2.870 RESID 25 (Q): CB 31.100 31.100 28.976 2.124 RESID 25 (Q): H 8.414 8.414 8.356 0.058 RESID 26 (T): N 114.500 114.500 110.984 3.516 RESID 26 (T): HA 4.527 4.527 4.144 0.383 RESID 26 (T): H 8.084 8.084 7.985 0.099 RESID 27 (E): N 122.100 122.100 120.612 1.488 RESID 27 (E): HA 4.441 4.441 4.177 0.264 RESID 27 (E): H 7.705 7.705 8.040 -0.335 RESID 28 (R): N 109.500 109.500 117.133 -7.633 RESID 28 (R): HA 3.923 3.923 4.458 -0.535 RESID 28 (R): H 7.817 7.817 7.994 -0.177 RESID 29 (F): N 117.700 117.700 120.016 -2.316 RESID 29 (F): HA 4.986 4.986 4.566 0.420 RESID 29 (F): H 7.945 7.945 8.701 -0.756 RESID 30 (S): N 113.100 113.100 116.984 -3.884 RESID 30 (S): HA 4.590 4.590 4.970 -0.380 RESID 30 (S): H 8.660 8.660 7.876 0.784 RESID 31 (G): N 107.500 107.500 110.328 -2.828 RESID 31 (G): H 7.746 7.746 8.510 -0.764 RESID 32 (G): N 107.300 107.300 108.323 -1.023 RESID 32 (G): H 7.985 7.985 8.187 -0.202 RESID 33 (R): N 115.400 115.400 120.250 -4.850 RESID 33 (R): HA 4.413 4.413 4.770 -0.357 RESID 33 (R): CB 32.800 32.800 33.564 -0.764 RESID 33 (R): H 8.935 8.935 8.729 0.206 RESID 34 (C): N 120.200 120.200 122.630 -2.430 RESID 34 (C): HA 5.435 5.435 5.172 0.263 RESID 34 (C): CB 36.700 36.700 28.124 8.576 RESID 34 (C): H 8.831 8.831 8.696 0.135 RESID 35 (R): N 121.700 121.700 127.922 -6.222 RESID 35 (R): HA 4.690 4.690 4.382 0.308 RESID 35 (R): H 9.507 9.507 8.918 0.589 RESID 36 (G): N 109.200 109.200 114.229 -5.029 RESID 36 (G): H 8.466 8.466 8.673 -0.207 RESID 37 (F): N 121.700 121.700 123.375 -1.675 RESID 37 (F): HA 4.421 4.421 4.523 -0.102 RESID 37 (F): CB 38.600 38.600 39.235 -0.635 RESID 37 (F): H 8.530 8.530 8.131 0.399 RESID 38 (R): N 118.500 118.500 120.443 -1.943 RESID 38 (R): HA 3.795 3.795 4.530 -0.735 RESID 38 (R): H 8.023 8.023 8.701 -0.678 RESID 39 (R): N 117.500 117.500 117.826 -0.326 RESID 39 (R): HA 4.162 4.162 4.548 -0.386 RESID 39 (R): H 8.222 8.222 7.943 0.279 RESID 40 (R): N 122.500 122.500 124.696 -2.196 RESID 40 (R): HA 4.592 4.592 4.615 -0.023 RESID 40 (R): H 8.292 8.292 8.575 -0.283 RESID 41 (C): N 120.100 120.100 123.958 -3.858 RESID 41 (C): HA 4.717 4.717 4.974 -0.257 RESID 41 (C): CB 35.200 35.200 28.683 6.517 RESID 41 (C): H 9.320 9.320 8.950 0.370 RESID 42 (F): N 130.000 130.000 123.199 6.801 RESID 42 (F): HA 4.485 4.485 5.008 -0.523 RESID 42 (F): CB 41.500 41.500 44.086 -2.586 RESID 42 (F): H 8.910 8.910 9.166 -0.256 RESID 43 (C): N 120.900 120.900 120.147 0.753 RESID 43 (C): HA 5.392 5.392 5.743 -0.351 RESID 43 (C): CB 36.200 36.200 30.695 5.505 RESID 43 (C): H 8.819 8.819 8.923 -0.104 RESID 44 (T): N 115.200 115.200 120.848 -5.648 RESID 44 (T): HA 5.029 5.029 5.270 -0.241 RESID 44 (T): H 8.420 8.420 9.156 -0.736 RESID 45 (T): N 116.900 116.900 116.582 0.318 RESID 45 (T): HA 4.849 4.849 4.793 0.056 RESID 45 (T): H 8.538 8.538 9.178 -0.640 RESID 46 (H): N 121.800 121.800 121.418 0.382 RESID 46 (H): HA 5.071 5.071 4.782 0.289 RESID 46 (H): CB 28.700 28.700 30.638 -1.938 RESID 46 (H): H 8.548 8.548 8.638 -0.090 N HA C CA CB H RESID 3 (C): -0.779 0.019 ----- ----- 10.276 -0.129 RESID 4 (E): -1.937 0.170 ----- ----- ----- -0.046 RESID 5 (S): 1.627 -0.229 ----- ----- ----- -0.323 RESID 6 (Q): 6.809 -0.953 ----- ----- ----- 0.522 RESID 7 (S): 0.069 -0.289 ----- ----- ----- -0.256 RESID 8 (H): 3.798 -0.121 ----- ----- -0.818 2.238 RESID 9 (K): -1.441 0.015 ----- ----- ----- 0.499 RESID 10 (F): -0.820 -0.351 ----- ----- -0.426 0.732 RESID 11 (K): 1.772 0.241 ----- ----- 0.770 0.283 RESID 12 (G): -1.278 ----- ----- ----- ----- 0.240 RESID 13 (P): ----- -0.114 ----- ----- 0.246 ----- RESID 14 (C): -0.736 0.018 ----- ----- 8.207 -0.504 RESID 15 (A): 2.161 0.137 ----- ----- ----- 0.278 RESID 16 (S): -5.291 0.253 ----- ----- ----- -0.585 RESID 17 (D): 6.634 0.162 ----- ----- -0.279 1.055 RESID 18 (H): -1.732 0.212 ----- ----- -1.940 0.244 RESID 19 (N): 1.470 0.039 ----- ----- 0.037 0.393 RESID 20 (C): -1.716 0.825 ----- ----- 10.726 -0.161 RESID 21 (A): -1.555 -0.231 ----- ----- ----- 0.529 RESID 22 (S): -2.093 0.145 ----- ----- ----- 0.030 RESID 23 (V): 0.938 0.167 ----- ----- 0.458 -0.200 RESID 24 (C): 1.382 0.773 ----- ----- 12.803 0.812 RESID 25 (Q): 2.870 ----- ----- ----- 2.124 0.058 RESID 26 (T): 3.516 0.383 ----- ----- ----- 0.099 RESID 27 (E): 1.488 0.264 ----- ----- ----- -0.335 RESID 28 (R): -7.633 -0.535 ----- ----- ----- -0.177 RESID 29 (F): -2.316 0.420 ----- ----- ----- -0.756 RESID 30 (S): -3.884 -0.380 ----- ----- ----- 0.784 RESID 31 (G): -2.828 ----- ----- ----- ----- -0.764 RESID 32 (G): -1.023 ----- ----- ----- ----- -0.202 RESID 33 (R): -4.850 -0.357 ----- ----- -0.764 0.206 RESID 34 (C): -2.430 0.263 ----- ----- 8.576 0.135 RESID 35 (R): -6.222 0.308 ----- ----- ----- 0.589 RESID 36 (G): -5.029 ----- ----- ----- ----- -0.207 RESID 37 (F): -1.675 -0.102 ----- ----- -0.635 0.399 RESID 38 (R): -1.943 -0.735 ----- ----- ----- -0.678 RESID 39 (R): -0.326 -0.386 ----- ----- ----- 0.279 RESID 40 (R): -2.196 -0.023 ----- ----- ----- -0.283 RESID 41 (C): -3.858 -0.257 ----- ----- 6.517 0.370 RESID 42 (F): 6.801 -0.523 ----- ----- -2.586 -0.256 RESID 43 (C): 0.753 -0.351 ----- ----- 5.505 -0.104 RESID 44 (T): -5.648 -0.241 ----- ----- ----- -0.736 RESID 45 (T): 0.318 0.056 ----- ----- ----- -0.640 RESID 46 (H): 0.382 0.289 ----- ----- -1.938 -0.090 DATA CS_STAT_INFO N RMS: 3.307 ppm Count: 44 Average Difference: 0.618 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 48 Average Difference: -0.006 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.567 ppm Count: 20 Average Difference: -2.843 +/- 4.910 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 44 Average Difference: -0.087 +/- 0.564 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 120.300 -1.600 RESID 2 (T): HA 4.847 4.847 5.063 -0.216 RESID 2 (T): H 8.842 8.842 8.113 0.729 RESID 3 (C): N 125.400 125.400 124.132 1.268 RESID 3 (C): HA 4.965 4.965 4.773 0.192 RESID 3 (C): CB 41.700 41.700 29.859 11.841 RESID 3 (C): H 8.950 8.950 9.142 -0.192 RESID 4 (E): N 120.200 120.200 124.837 -4.637 RESID 4 (E): HA 5.570 5.570 5.481 0.089 RESID 4 (E): H 8.550 8.550 8.772 -0.222 RESID 5 (S): N 116.000 116.000 119.960 -3.960 RESID 5 (S): HA 4.660 4.660 4.894 -0.234 RESID 5 (S): H 8.748 8.748 8.919 -0.171 RESID 6 (Q): N 127.200 127.200 119.037 8.163 RESID 6 (Q): HA 3.358 3.358 4.283 -0.925 RESID 6 (Q): H 8.993 8.993 8.390 0.603 RESID 7 (S): N 119.400 119.400 118.260 1.140 RESID 7 (S): HA 4.291 4.291 4.642 -0.351 RESID 7 (S): H 8.165 8.165 8.456 -0.291 RESID 8 (H): N 128.400 128.400 120.772 7.628 RESID 8 (H): HA 4.808 4.808 4.859 -0.051 RESID 8 (H): CB 29.100 29.100 30.625 -1.526 RESID 8 (H): H 10.500 10.500 8.285 2.215 RESID 9 (K): N 119.100 119.100 119.745 -0.645 RESID 9 (K): HA 4.284 4.284 4.267 0.017 RESID 9 (K): H 8.401 8.401 8.206 0.195 RESID 10 (F): N 121.700 121.700 120.238 1.462 RESID 10 (F): HA 3.964 3.964 4.466 -0.502 RESID 10 (F): CB 39.000 39.000 39.924 -0.924 RESID 10 (F): H 8.324 8.324 7.652 0.672 RESID 11 (K): N 129.000 129.000 124.735 4.265 RESID 11 (K): HA 4.632 4.632 4.386 0.246 RESID 11 (K): CB 35.100 35.100 33.207 1.893 RESID 11 (K): H 7.905 7.905 7.531 0.374 RESID 12 (G): N 110.000 110.000 113.061 -3.061 RESID 12 (G): H 8.425 8.425 8.244 0.181 RESID 13 (P): HA 4.530 4.530 4.563 -0.033 RESID 13 (P): CB 31.900 31.900 32.771 -0.871 RESID 14 (C): N 125.200 125.200 120.184 5.016 RESID 14 (C): HA 4.728 4.728 4.588 0.140 RESID 14 (C): CB 33.100 33.100 25.132 7.968 RESID 14 (C): H 8.626 8.626 8.294 0.332 RESID 15 (A): N 130.100 130.100 130.414 -0.314 RESID 15 (A): HA 4.586 4.586 4.189 0.397 RESID 15 (A): H 8.735 8.735 8.651 0.084 RESID 16 (S): N 112.400 112.400 110.544 1.856 RESID 16 (S): HA 4.812 4.812 4.463 0.349 RESID 16 (S): H 7.673 7.673 7.716 -0.043 RESID 17 (D): N 130.800 130.800 129.372 1.428 RESID 17 (D): HA 4.340 4.340 4.272 0.068 RESID 17 (D): CB 40.200 40.200 40.512 -0.312 RESID 17 (D): H 9.211 9.211 8.870 0.341 RESID 18 (H): N 117.100 117.100 119.753 -2.653 RESID 18 (H): HA 4.431 4.431 4.227 0.204 RESID 18 (H): CB 28.100 28.100 30.387 -2.288 RESID 18 (H): H 8.714 8.714 7.674 1.040 RESID 19 (N): N 119.300 119.300 118.487 0.813 RESID 19 (N): HA 4.590 4.590 4.505 0.085 RESID 19 (N): CB 38.200 38.200 38.141 0.059 RESID 19 (N): H 8.001 8.001 7.598 0.403 RESID 20 (C): N 117.500 117.500 118.908 -1.408 RESID 20 (C): HA 4.511 4.511 3.409 1.102 RESID 20 (C): CB 35.400 35.400 25.155 10.245 RESID 20 (C): H 7.646 7.646 8.011 -0.365 RESID 21 (A): N 121.700 121.700 122.874 -1.174 RESID 21 (A): HA 3.577 3.577 3.888 -0.311 RESID 21 (A): H 8.851 8.851 8.266 0.585 RESID 22 (S): N 112.200 112.200 114.806 -2.606 RESID 22 (S): HA 4.212 4.212 4.187 0.025 RESID 22 (S): H 8.040 8.040 8.010 0.030 RESID 23 (V): N 123.400 123.400 122.287 1.113 RESID 23 (V): HA 3.842 3.842 3.750 0.092 RESID 23 (V): CB 32.000 32.000 31.479 0.521 RESID 23 (V): H 7.940 7.940 8.161 -0.221 RESID 24 (C): N 121.400 121.400 119.795 1.605 RESID 24 (C): HA 4.714 4.714 4.225 0.489 RESID 24 (C): CB 38.400 38.400 25.427 12.973 RESID 24 (C): H 9.188 9.188 8.260 0.928 RESID 25 (Q): N 120.500 120.500 117.831 2.669 RESID 25 (Q): CB 31.100 31.100 28.787 2.313 RESID 25 (Q): H 8.414 8.414 8.477 -0.063 RESID 26 (T): N 114.500 114.500 110.343 4.157 RESID 26 (T): HA 4.527 4.527 4.133 0.394 RESID 26 (T): H 8.084 8.084 7.829 0.255 RESID 27 (E): N 122.100 122.100 121.653 0.447 RESID 27 (E): HA 4.441 4.441 4.016 0.425 RESID 27 (E): H 7.705 7.705 8.035 -0.330 RESID 28 (R): N 109.500 109.500 116.622 -7.122 RESID 28 (R): HA 3.923 3.923 4.012 -0.089 RESID 28 (R): H 7.817 7.817 7.438 0.379 RESID 29 (F): N 117.700 117.700 119.725 -2.025 RESID 29 (F): HA 4.986 4.986 4.809 0.177 RESID 29 (F): H 7.945 7.945 8.323 -0.378 RESID 30 (S): N 113.100 113.100 117.404 -4.304 RESID 30 (S): HA 4.590 4.590 4.945 -0.355 RESID 30 (S): H 8.660 8.660 8.195 0.465 RESID 31 (G): N 107.500 107.500 110.949 -3.449 RESID 31 (G): H 7.746 7.746 8.623 -0.877 RESID 32 (G): N 107.300 107.300 109.872 -2.572 RESID 32 (G): H 7.985 7.985 8.390 -0.405 RESID 33 (R): N 115.400 115.400 120.960 -5.560 RESID 33 (R): HA 4.413 4.413 4.645 -0.232 RESID 33 (R): CB 32.800 32.800 35.337 -2.537 RESID 33 (R): H 8.935 8.935 8.997 -0.062 RESID 34 (C): N 120.200 120.200 118.069 2.131 RESID 34 (C): HA 5.435 5.435 5.242 0.193 RESID 34 (C): CB 36.700 36.700 29.556 7.144 RESID 34 (C): H 8.831 8.831 8.557 0.274 RESID 35 (R): N 121.700 121.700 121.791 -0.091 RESID 35 (R): HA 4.690 4.690 4.481 0.209 RESID 35 (R): H 9.507 9.507 9.310 0.197 RESID 36 (G): N 109.200 109.200 107.474 1.726 RESID 36 (G): H 8.466 8.466 7.616 0.850 RESID 37 (F): N 121.700 121.700 123.853 -2.153 RESID 37 (F): HA 4.421 4.421 4.316 0.105 RESID 37 (F): CB 38.600 38.600 38.061 0.539 RESID 37 (F): H 8.530 8.530 8.563 -0.033 RESID 38 (R): N 118.500 118.500 117.221 1.279 RESID 38 (R): HA 3.795 3.795 3.962 -0.167 RESID 38 (R): H 8.023 8.023 8.399 -0.376 RESID 39 (R): N 117.500 117.500 119.090 -1.590 RESID 39 (R): HA 4.162 4.162 4.511 -0.349 RESID 39 (R): H 8.222 8.222 7.786 0.436 RESID 40 (R): N 122.500 122.500 119.643 2.857 RESID 40 (R): HA 4.592 4.592 3.902 0.690 RESID 40 (R): H 8.292 8.292 8.638 -0.346 RESID 41 (C): N 120.100 120.100 122.304 -2.204 RESID 41 (C): HA 4.717 4.717 5.034 -0.317 RESID 41 (C): CB 35.200 35.200 28.072 7.128 RESID 41 (C): H 9.320 9.320 8.681 0.639 RESID 42 (F): N 130.000 130.000 126.138 3.862 RESID 42 (F): HA 4.485 4.485 5.023 -0.538 RESID 42 (F): CB 41.500 41.500 43.909 -2.409 RESID 42 (F): H 8.910 8.910 9.092 -0.182 RESID 43 (C): N 120.900 120.900 120.455 0.445 RESID 43 (C): HA 5.392 5.392 5.758 -0.366 RESID 43 (C): CB 36.200 36.200 30.833 5.367 RESID 43 (C): H 8.819 8.819 9.016 -0.197 RESID 44 (T): N 115.200 115.200 117.089 -1.889 RESID 44 (T): HA 5.029 5.029 5.259 -0.230 RESID 44 (T): H 8.420 8.420 9.162 -0.742 RESID 45 (T): N 116.900 116.900 117.351 -0.451 RESID 45 (T): HA 4.849 4.849 4.725 0.124 RESID 45 (T): H 8.538 8.538 8.902 -0.364 RESID 46 (H): N 121.800 121.800 119.952 1.848 RESID 46 (H): HA 5.071 5.071 4.702 0.369 RESID 46 (H): CB 28.700 28.700 29.102 -0.402 RESID 46 (H): H 8.548 8.548 8.336 0.212 N HA C CA CB H RESID 3 (C): 1.268 0.192 ----- ----- 11.841 -0.192 RESID 4 (E): -4.637 0.089 ----- ----- ----- -0.222 RESID 5 (S): -3.960 -0.234 ----- ----- ----- -0.171 RESID 6 (Q): 8.163 -0.925 ----- ----- ----- 0.603 RESID 7 (S): 1.140 -0.351 ----- ----- ----- -0.291 RESID 8 (H): 7.628 -0.051 ----- ----- -1.526 2.215 RESID 9 (K): -0.645 0.017 ----- ----- ----- 0.195 RESID 10 (F): 1.462 -0.502 ----- ----- -0.924 0.672 RESID 11 (K): 4.265 0.246 ----- ----- 1.893 0.374 RESID 12 (G): -3.061 ----- ----- ----- ----- 0.181 RESID 13 (P): ----- -0.033 ----- ----- -0.871 ----- RESID 14 (C): 5.016 0.140 ----- ----- 7.968 0.332 RESID 15 (A): -0.314 0.397 ----- ----- ----- 0.084 RESID 16 (S): 1.856 0.349 ----- ----- ----- -0.043 RESID 17 (D): 1.428 0.068 ----- ----- -0.312 0.341 RESID 18 (H): -2.653 0.204 ----- ----- -2.288 1.040 RESID 19 (N): 0.813 0.085 ----- ----- 0.059 0.403 RESID 20 (C): -1.408 1.102 ----- ----- 10.245 -0.365 RESID 21 (A): -1.174 -0.311 ----- ----- ----- 0.585 RESID 22 (S): -2.606 0.025 ----- ----- ----- 0.030 RESID 23 (V): 1.113 0.092 ----- ----- 0.521 -0.221 RESID 24 (C): 1.605 0.489 ----- ----- 12.973 0.928 RESID 25 (Q): 2.669 ----- ----- ----- 2.313 -0.063 RESID 26 (T): 4.157 0.394 ----- ----- ----- 0.255 RESID 27 (E): 0.447 0.425 ----- ----- ----- -0.330 RESID 28 (R): -7.122 -0.089 ----- ----- ----- 0.379 RESID 29 (F): -2.025 0.177 ----- ----- ----- -0.378 RESID 30 (S): -4.304 -0.355 ----- ----- ----- 0.465 RESID 31 (G): -3.449 ----- ----- ----- ----- -0.877 RESID 32 (G): -2.572 ----- ----- ----- ----- -0.405 RESID 33 (R): -5.560 -0.232 ----- ----- -2.537 -0.062 RESID 34 (C): 2.131 0.193 ----- ----- 7.144 0.274 RESID 35 (R): -0.091 0.209 ----- ----- ----- 0.197 RESID 36 (G): 1.726 ----- ----- ----- ----- 0.850 RESID 37 (F): -2.153 0.105 ----- ----- 0.539 -0.033 RESID 38 (R): 1.279 -0.167 ----- ----- ----- -0.376 RESID 39 (R): -1.590 -0.349 ----- ----- ----- 0.436 RESID 40 (R): 2.857 0.690 ----- ----- ----- -0.346 RESID 41 (C): -2.204 -0.317 ----- ----- 7.128 0.639 RESID 42 (F): 3.862 -0.538 ----- ----- -2.409 -0.182 RESID 43 (C): 0.445 -0.366 ----- ----- 5.367 -0.197 RESID 44 (T): -1.889 -0.230 ----- ----- ----- -0.742 RESID 45 (T): -0.451 0.124 ----- ----- ----- -0.364 RESID 46 (H): 1.848 0.369 ----- ----- -0.402 0.212 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 44 Average Difference: -0.039 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 48 Average Difference: -0.029 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.652 ppm Count: 20 Average Difference: -2.836 +/- 5.015 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 44 Average Difference: -0.149 +/- 0.543 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 119.276 -0.576 RESID 2 (T): HA 4.847 4.847 4.898 -0.051 RESID 2 (T): H 8.842 8.842 7.882 0.960 RESID 3 (C): N 125.400 125.400 127.126 -1.726 RESID 3 (C): HA 4.965 4.965 4.788 0.177 RESID 3 (C): CB 41.700 41.700 30.184 11.516 RESID 3 (C): H 8.950 8.950 9.084 -0.134 RESID 4 (E): N 120.200 120.200 124.264 -4.064 RESID 4 (E): HA 5.570 5.570 5.555 0.015 RESID 4 (E): H 8.550 8.550 8.775 -0.225 RESID 5 (S): N 116.000 116.000 119.647 -3.647 RESID 5 (S): HA 4.660 4.660 4.748 -0.088 RESID 5 (S): H 8.748 8.748 8.864 -0.116 RESID 6 (Q): N 127.200 127.200 119.145 8.055 RESID 6 (Q): HA 3.358 3.358 4.105 -0.747 RESID 6 (Q): H 8.993 8.993 8.330 0.663 RESID 7 (S): N 119.400 119.400 118.922 0.478 RESID 7 (S): HA 4.291 4.291 4.552 -0.261 RESID 7 (S): H 8.165 8.165 8.298 -0.133 RESID 8 (H): N 128.400 128.400 122.440 5.960 RESID 8 (H): HA 4.808 4.808 4.824 -0.016 RESID 8 (H): CB 29.100 29.100 29.282 -0.182 RESID 8 (H): H 10.500 10.500 8.371 2.129 RESID 9 (K): N 119.100 119.100 119.330 -0.230 RESID 9 (K): HA 4.284 4.284 4.371 -0.087 RESID 9 (K): H 8.401 8.401 7.502 0.899 RESID 10 (F): N 121.700 121.700 120.831 0.869 RESID 10 (F): HA 3.964 3.964 4.553 -0.589 RESID 10 (F): CB 39.000 39.000 41.028 -2.028 RESID 10 (F): H 8.324 8.324 7.728 0.596 RESID 11 (K): N 129.000 129.000 122.601 6.399 RESID 11 (K): HA 4.632 4.632 4.136 0.496 RESID 11 (K): CB 35.100 35.100 31.311 3.788 RESID 11 (K): H 7.905 7.905 7.213 0.692 RESID 12 (G): N 110.000 110.000 114.900 -4.900 RESID 12 (G): H 8.425 8.425 8.022 0.403 RESID 13 (P): HA 4.530 4.530 4.430 0.100 RESID 13 (P): CB 31.900 31.900 32.516 -0.616 RESID 14 (C): N 125.200 125.200 111.603 13.597 RESID 14 (C): HA 4.728 4.728 4.850 -0.122 RESID 14 (C): CB 33.100 33.100 30.074 3.026 RESID 14 (C): H 8.626 8.626 7.745 0.881 RESID 15 (A): N 130.100 130.100 124.128 5.972 RESID 15 (A): HA 4.586 4.586 4.753 -0.167 RESID 15 (A): H 8.735 8.735 8.806 -0.071 RESID 16 (S): N 112.400 112.400 112.003 0.397 RESID 16 (S): HA 4.812 4.812 4.592 0.220 RESID 16 (S): H 7.673 7.673 7.870 -0.197 RESID 17 (D): N 130.800 130.800 127.693 3.107 RESID 17 (D): HA 4.340 4.340 4.242 0.098 RESID 17 (D): CB 40.200 40.200 40.758 -0.558 RESID 17 (D): H 9.211 9.211 8.889 0.322 RESID 18 (H): N 117.100 117.100 119.362 -2.262 RESID 18 (H): HA 4.431 4.431 4.123 0.308 RESID 18 (H): CB 28.100 28.100 30.256 -2.156 RESID 18 (H): H 8.714 8.714 7.895 0.819 RESID 19 (N): N 119.300 119.300 118.334 0.966 RESID 19 (N): HA 4.590 4.590 4.379 0.211 RESID 19 (N): CB 38.200 38.200 38.331 -0.131 RESID 19 (N): H 8.001 8.001 8.111 -0.110 RESID 20 (C): N 117.500 117.500 118.966 -1.466 RESID 20 (C): HA 4.511 4.511 3.687 0.824 RESID 20 (C): CB 35.400 35.400 24.914 10.486 RESID 20 (C): H 7.646 7.646 8.227 -0.581 RESID 21 (A): N 121.700 121.700 123.176 -1.476 RESID 21 (A): HA 3.577 3.577 3.930 -0.353 RESID 21 (A): H 8.851 8.851 8.178 0.673 RESID 22 (S): N 112.200 112.200 114.516 -2.316 RESID 22 (S): HA 4.212 4.212 3.968 0.244 RESID 22 (S): H 8.040 8.040 7.852 0.188 RESID 23 (V): N 123.400 123.400 121.938 1.462 RESID 23 (V): HA 3.842 3.842 3.744 0.098 RESID 23 (V): CB 32.000 32.000 30.867 1.133 RESID 23 (V): H 7.940 7.940 8.374 -0.434 RESID 24 (C): N 121.400 121.400 119.974 1.426 RESID 24 (C): HA 4.714 4.714 3.944 0.770 RESID 24 (C): CB 38.400 38.400 25.831 12.569 RESID 24 (C): H 9.188 9.188 8.258 0.930 RESID 25 (Q): N 120.500 120.500 118.121 2.379 RESID 25 (Q): CB 31.100 31.100 28.928 2.172 RESID 25 (Q): H 8.414 8.414 8.536 -0.122 RESID 26 (T): N 114.500 114.500 110.381 4.119 RESID 26 (T): HA 4.527 4.527 4.118 0.409 RESID 26 (T): H 8.084 8.084 7.899 0.185 RESID 27 (E): N 122.100 122.100 120.492 1.608 RESID 27 (E): HA 4.441 4.441 4.277 0.164 RESID 27 (E): H 7.705 7.705 7.864 -0.159 RESID 28 (R): N 109.500 109.500 116.985 -7.485 RESID 28 (R): HA 3.923 3.923 4.178 -0.255 RESID 28 (R): H 7.817 7.817 7.958 -0.141 RESID 29 (F): N 117.700 117.700 121.787 -4.087 RESID 29 (F): HA 4.986 4.986 4.436 0.550 RESID 29 (F): H 7.945 7.945 8.621 -0.676 RESID 30 (S): N 113.100 113.100 117.066 -3.966 RESID 30 (S): HA 4.590 4.590 4.696 -0.106 RESID 30 (S): H 8.660 8.660 8.114 0.546 RESID 31 (G): N 107.500 107.500 111.091 -3.591 RESID 31 (G): H 7.746 7.746 8.521 -0.775 RESID 32 (G): N 107.300 107.300 106.263 1.037 RESID 32 (G): H 7.985 7.985 8.279 -0.294 RESID 33 (R): N 115.400 115.400 115.648 -0.248 RESID 33 (R): HA 4.413 4.413 4.682 -0.269 RESID 33 (R): CB 32.800 32.800 32.911 -0.111 RESID 33 (R): H 8.935 8.935 8.756 0.179 RESID 34 (C): N 120.200 120.200 120.115 0.085 RESID 34 (C): HA 5.435 5.435 5.647 -0.212 RESID 34 (C): CB 36.700 36.700 27.785 8.915 RESID 34 (C): H 8.831 8.831 9.084 -0.253 RESID 35 (R): N 121.700 121.700 125.640 -3.940 RESID 35 (R): HA 4.690 4.690 4.684 0.006 RESID 35 (R): H 9.507 9.507 9.314 0.193 RESID 36 (G): N 109.200 109.200 109.986 -0.786 RESID 36 (G): H 8.466 8.466 7.824 0.642 RESID 37 (F): N 121.700 121.700 119.357 2.343 RESID 37 (F): HA 4.421 4.421 4.352 0.069 RESID 37 (F): CB 38.600 38.600 38.829 -0.229 RESID 37 (F): H 8.530 8.530 8.080 0.450 RESID 38 (R): N 118.500 118.500 119.107 -0.607 RESID 38 (R): HA 3.795 3.795 4.268 -0.473 RESID 38 (R): H 8.023 8.023 8.355 -0.332 RESID 39 (R): N 117.500 117.500 117.212 0.288 RESID 39 (R): HA 4.162 4.162 4.039 0.123 RESID 39 (R): H 8.222 8.222 7.877 0.345 RESID 40 (R): N 122.500 122.500 119.056 3.444 RESID 40 (R): HA 4.592 4.592 4.753 -0.161 RESID 40 (R): H 8.292 8.292 8.362 -0.070 RESID 41 (C): N 120.100 120.100 122.482 -2.382 RESID 41 (C): HA 4.717 4.717 4.998 -0.281 RESID 41 (C): CB 35.200 35.200 25.976 9.224 RESID 41 (C): H 9.320 9.320 8.356 0.964 RESID 42 (F): N 130.000 130.000 127.438 2.562 RESID 42 (F): HA 4.485 4.485 4.969 -0.484 RESID 42 (F): CB 41.500 41.500 43.167 -1.667 RESID 42 (F): H 8.910 8.910 9.132 -0.222 RESID 43 (C): N 120.900 120.900 120.081 0.819 RESID 43 (C): HA 5.392 5.392 5.257 0.135 RESID 43 (C): CB 36.200 36.200 30.758 5.442 RESID 43 (C): H 8.819 8.819 8.720 0.099 RESID 44 (T): N 115.200 115.200 117.617 -2.417 RESID 44 (T): HA 5.029 5.029 5.366 -0.337 RESID 44 (T): H 8.420 8.420 8.865 -0.445 RESID 45 (T): N 116.900 116.900 118.558 -1.658 RESID 45 (T): HA 4.849 4.849 4.786 0.063 RESID 45 (T): H 8.538 8.538 9.116 -0.578 RESID 46 (H): N 121.800 121.800 122.298 -0.498 RESID 46 (H): HA 5.071 5.071 5.229 -0.158 RESID 46 (H): CB 28.700 28.700 30.386 -1.686 RESID 46 (H): H 8.548 8.548 8.650 -0.102 N HA C CA CB H RESID 3 (C): -1.726 0.177 ----- ----- 11.516 -0.134 RESID 4 (E): -4.064 0.015 ----- ----- ----- -0.225 RESID 5 (S): -3.647 -0.088 ----- ----- ----- -0.116 RESID 6 (Q): 8.055 -0.747 ----- ----- ----- 0.663 RESID 7 (S): 0.478 -0.261 ----- ----- ----- -0.133 RESID 8 (H): 5.960 -0.016 ----- ----- -0.182 2.129 RESID 9 (K): -0.230 -0.087 ----- ----- ----- 0.899 RESID 10 (F): 0.869 -0.589 ----- ----- -2.028 0.596 RESID 11 (K): 6.399 0.496 ----- ----- 3.788 0.692 RESID 12 (G): -4.900 ----- ----- ----- ----- 0.403 RESID 13 (P): ----- 0.100 ----- ----- -0.616 ----- RESID 14 (C): 13.597 -0.122 ----- ----- 3.026 0.881 RESID 15 (A): 5.972 -0.167 ----- ----- ----- -0.071 RESID 16 (S): 0.397 0.220 ----- ----- ----- -0.197 RESID 17 (D): 3.107 0.098 ----- ----- -0.558 0.322 RESID 18 (H): -2.262 0.308 ----- ----- -2.156 0.819 RESID 19 (N): 0.966 0.211 ----- ----- -0.131 -0.110 RESID 20 (C): -1.466 0.824 ----- ----- 10.486 -0.581 RESID 21 (A): -1.476 -0.353 ----- ----- ----- 0.673 RESID 22 (S): -2.316 0.244 ----- ----- ----- 0.188 RESID 23 (V): 1.462 0.098 ----- ----- 1.133 -0.434 RESID 24 (C): 1.426 0.770 ----- ----- 12.569 0.930 RESID 25 (Q): 2.379 ----- ----- ----- 2.172 -0.122 RESID 26 (T): 4.119 0.409 ----- ----- ----- 0.185 RESID 27 (E): 1.608 0.164 ----- ----- ----- -0.159 RESID 28 (R): -7.485 -0.255 ----- ----- ----- -0.141 RESID 29 (F): -4.087 0.550 ----- ----- ----- -0.676 RESID 30 (S): -3.966 -0.106 ----- ----- ----- 0.546 RESID 31 (G): -3.591 ----- ----- ----- ----- -0.775 RESID 32 (G): 1.037 ----- ----- ----- ----- -0.294 RESID 33 (R): -0.248 -0.269 ----- ----- -0.111 0.179 RESID 34 (C): 0.085 -0.212 ----- ----- 8.915 -0.253 RESID 35 (R): -3.940 0.006 ----- ----- ----- 0.193 RESID 36 (G): -0.786 ----- ----- ----- ----- 0.642 RESID 37 (F): 2.343 0.069 ----- ----- -0.229 0.450 RESID 38 (R): -0.607 -0.473 ----- ----- ----- -0.332 RESID 39 (R): 0.288 0.123 ----- ----- ----- 0.345 RESID 40 (R): 3.444 -0.161 ----- ----- ----- -0.070 RESID 41 (C): -2.382 -0.281 ----- ----- 9.224 0.964 RESID 42 (F): 2.562 -0.484 ----- ----- -1.667 -0.222 RESID 43 (C): 0.819 0.135 ----- ----- 5.442 0.099 RESID 44 (T): -2.417 -0.337 ----- ----- ----- -0.445 RESID 45 (T): -1.658 0.063 ----- ----- ----- -0.578 RESID 46 (H): -0.498 -0.158 ----- ----- -1.686 -0.102 DATA CS_STAT_INFO N RMS: 3.794 ppm Count: 44 Average Difference: -0.296 +/- 3.826 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 48 Average Difference: -0.035 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.654 ppm Count: 20 Average Difference: -2.945 +/- 4.952 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 44 Average Difference: -0.172 +/- 0.571 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 122.340 -3.640 RESID 2 (T): HA 4.847 4.847 5.223 -0.376 RESID 2 (T): H 8.842 8.842 8.395 0.447 RESID 3 (C): N 125.400 125.400 126.024 -0.624 RESID 3 (C): HA 4.965 4.965 4.942 0.023 RESID 3 (C): CB 41.700 41.700 31.015 10.685 RESID 3 (C): H 8.950 8.950 9.118 -0.168 RESID 4 (E): N 120.200 120.200 121.687 -1.487 RESID 4 (E): HA 5.570 5.570 5.722 -0.152 RESID 4 (E): H 8.550 8.550 8.653 -0.103 RESID 5 (S): N 116.000 116.000 116.990 -0.990 RESID 5 (S): HA 4.660 4.660 4.787 -0.127 RESID 5 (S): H 8.748 8.748 8.584 0.164 RESID 6 (Q): N 127.200 127.200 120.759 6.441 RESID 6 (Q): HA 3.358 3.358 3.906 -0.548 RESID 6 (Q): H 8.993 8.993 8.323 0.670 RESID 7 (S): N 119.400 119.400 121.443 -2.043 RESID 7 (S): HA 4.291 4.291 4.808 -0.517 RESID 7 (S): H 8.165 8.165 8.694 -0.529 RESID 8 (H): N 128.400 128.400 126.174 2.226 RESID 8 (H): HA 4.808 4.808 4.546 0.262 RESID 8 (H): CB 29.100 29.100 29.996 -0.896 RESID 8 (H): H 10.500 10.500 8.958 1.542 RESID 9 (K): N 119.100 119.100 119.364 -0.264 RESID 9 (K): HA 4.284 4.284 3.992 0.292 RESID 9 (K): H 8.401 8.401 8.168 0.233 RESID 10 (F): N 121.700 121.700 121.162 0.538 RESID 10 (F): HA 3.964 3.964 4.396 -0.432 RESID 10 (F): CB 39.000 39.000 39.959 -0.959 RESID 10 (F): H 8.324 8.324 7.575 0.749 RESID 11 (K): N 129.000 129.000 127.809 1.191 RESID 11 (K): HA 4.632 4.632 4.265 0.367 RESID 11 (K): CB 35.100 35.100 31.993 3.107 RESID 11 (K): H 7.905 7.905 7.959 -0.054 RESID 12 (G): N 110.000 110.000 113.539 -3.539 RESID 12 (G): H 8.425 8.425 8.178 0.247 RESID 13 (P): HA 4.530 4.530 5.131 -0.601 RESID 13 (P): CB 31.900 31.900 33.034 -1.134 RESID 14 (C): N 125.200 125.200 116.045 9.155 RESID 14 (C): HA 4.728 4.728 4.709 0.019 RESID 14 (C): CB 33.100 33.100 24.704 8.396 RESID 14 (C): H 8.626 8.626 8.456 0.170 RESID 15 (A): N 130.100 130.100 127.755 2.345 RESID 15 (A): HA 4.586 4.586 4.160 0.426 RESID 15 (A): H 8.735 8.735 8.557 0.178 RESID 16 (S): N 112.400 112.400 112.317 0.083 RESID 16 (S): HA 4.812 4.812 4.707 0.104 RESID 16 (S): H 7.673 7.673 7.907 -0.234 RESID 17 (D): N 130.800 130.800 126.637 4.163 RESID 17 (D): HA 4.340 4.340 4.229 0.112 RESID 17 (D): CB 40.200 40.200 40.640 -0.440 RESID 17 (D): H 9.211 9.211 8.973 0.238 RESID 18 (H): N 117.100 117.100 118.903 -1.803 RESID 18 (H): HA 4.431 4.431 4.256 0.175 RESID 18 (H): CB 28.100 28.100 29.910 -1.810 RESID 18 (H): H 8.714 8.714 8.511 0.203 RESID 19 (N): N 119.300 119.300 117.576 1.724 RESID 19 (N): HA 4.590 4.590 4.397 0.193 RESID 19 (N): CB 38.200 38.200 37.723 0.477 RESID 19 (N): H 8.001 8.001 8.486 -0.485 RESID 20 (C): N 117.500 117.500 120.426 -2.926 RESID 20 (C): HA 4.511 4.511 3.098 1.413 RESID 20 (C): CB 35.400 35.400 24.965 10.435 RESID 20 (C): H 7.646 7.646 7.801 -0.155 RESID 21 (A): N 121.700 121.700 122.890 -1.190 RESID 21 (A): HA 3.577 3.577 3.751 -0.174 RESID 21 (A): H 8.851 8.851 8.459 0.392 RESID 22 (S): N 112.200 112.200 114.531 -2.331 RESID 22 (S): HA 4.212 4.212 4.075 0.137 RESID 22 (S): H 8.040 8.040 7.832 0.208 RESID 23 (V): N 123.400 123.400 122.708 0.692 RESID 23 (V): HA 3.842 3.842 3.693 0.149 RESID 23 (V): CB 32.000 32.000 30.642 1.358 RESID 23 (V): H 7.940 7.940 8.124 -0.184 RESID 24 (C): N 121.400 121.400 120.432 0.968 RESID 24 (C): HA 4.714 4.714 4.133 0.581 RESID 24 (C): CB 38.400 38.400 25.932 12.468 RESID 24 (C): H 9.188 9.188 8.137 1.051 RESID 25 (Q): N 120.500 120.500 118.278 2.222 RESID 25 (Q): CB 31.100 31.100 28.810 2.290 RESID 25 (Q): H 8.414 8.414 8.501 -0.087 RESID 26 (T): N 114.500 114.500 109.927 4.573 RESID 26 (T): HA 4.527 4.527 4.175 0.352 RESID 26 (T): H 8.084 8.084 7.811 0.273 RESID 27 (E): N 122.100 122.100 120.212 1.888 RESID 27 (E): HA 4.441 4.441 4.249 0.192 RESID 27 (E): H 7.705 7.705 7.997 -0.292 RESID 28 (R): N 109.500 109.500 117.411 -7.911 RESID 28 (R): HA 3.923 3.923 4.437 -0.514 RESID 28 (R): H 7.817 7.817 8.046 -0.229 RESID 29 (F): N 117.700 117.700 125.837 -8.137 RESID 29 (F): HA 4.986 4.986 4.371 0.615 RESID 29 (F): H 7.945 7.945 8.822 -0.877 RESID 30 (S): N 113.100 113.100 122.564 -9.464 RESID 30 (S): HA 4.590 4.590 4.625 -0.035 RESID 30 (S): H 8.660 8.660 7.473 1.187 RESID 31 (G): N 107.500 107.500 110.932 -3.432 RESID 31 (G): H 7.746 7.746 8.297 -0.551 RESID 32 (G): N 107.300 107.300 105.519 1.781 RESID 32 (G): H 7.985 7.985 8.014 -0.029 RESID 33 (R): N 115.400 115.400 122.661 -7.261 RESID 33 (R): HA 4.413 4.413 4.732 -0.319 RESID 33 (R): CB 32.800 32.800 34.233 -1.433 RESID 33 (R): H 8.935 8.935 8.795 0.140 RESID 34 (C): N 120.200 120.200 122.462 -2.262 RESID 34 (C): HA 5.435 5.435 5.560 -0.125 RESID 34 (C): CB 36.700 36.700 27.478 9.222 RESID 34 (C): H 8.831 8.831 8.683 0.148 RESID 35 (R): N 121.700 121.700 125.974 -4.274 RESID 35 (R): HA 4.690 4.690 4.401 0.289 RESID 35 (R): H 9.507 9.507 8.984 0.523 RESID 36 (G): N 109.200 109.200 112.501 -3.301 RESID 36 (G): H 8.466 8.466 7.757 0.709 RESID 37 (F): N 121.700 121.700 120.043 1.657 RESID 37 (F): HA 4.421 4.421 4.391 0.030 RESID 37 (F): CB 38.600 38.600 39.285 -0.685 RESID 37 (F): H 8.530 8.530 8.730 -0.200 RESID 38 (R): N 118.500 118.500 118.273 0.227 RESID 38 (R): HA 3.795 3.795 4.457 -0.662 RESID 38 (R): H 8.023 8.023 7.996 0.027 RESID 39 (R): N 117.500 117.500 117.570 -0.070 RESID 39 (R): HA 4.162 4.162 3.914 0.248 RESID 39 (R): H 8.222 8.222 7.663 0.559 RESID 40 (R): N 122.500 122.500 121.312 1.188 RESID 40 (R): HA 4.592 4.592 4.730 -0.138 RESID 40 (R): H 8.292 8.292 8.113 0.179 RESID 41 (C): N 120.100 120.100 124.242 -4.142 RESID 41 (C): HA 4.717 4.717 4.899 -0.182 RESID 41 (C): CB 35.200 35.200 25.513 9.687 RESID 41 (C): H 9.320 9.320 9.111 0.209 RESID 42 (F): N 130.000 130.000 128.085 1.915 RESID 42 (F): HA 4.485 4.485 5.290 -0.805 RESID 42 (F): CB 41.500 41.500 43.606 -2.106 RESID 42 (F): H 8.910 8.910 9.184 -0.274 RESID 43 (C): N 120.900 120.900 118.040 2.860 RESID 43 (C): HA 5.392 5.392 5.523 -0.131 RESID 43 (C): CB 36.200 36.200 31.720 4.480 RESID 43 (C): H 8.819 8.819 9.061 -0.242 RESID 44 (T): N 115.200 115.200 117.230 -2.030 RESID 44 (T): HA 5.029 5.029 5.241 -0.212 RESID 44 (T): H 8.420 8.420 8.760 -0.340 RESID 45 (T): N 116.900 116.900 119.829 -2.929 RESID 45 (T): HA 4.849 4.849 4.785 0.064 RESID 45 (T): H 8.538 8.538 9.119 -0.581 RESID 46 (H): N 121.800 121.800 123.565 -1.765 RESID 46 (H): HA 5.071 5.071 5.094 -0.023 RESID 46 (H): CB 28.700 28.700 30.354 -1.654 RESID 46 (H): H 8.548 8.548 8.716 -0.168 N HA C CA CB H RESID 3 (C): -0.624 0.023 ----- ----- 10.685 -0.168 RESID 4 (E): -1.487 -0.152 ----- ----- ----- -0.103 RESID 5 (S): -0.990 -0.127 ----- ----- ----- 0.164 RESID 6 (Q): 6.441 -0.548 ----- ----- ----- 0.670 RESID 7 (S): -2.043 -0.517 ----- ----- ----- -0.529 RESID 8 (H): 2.226 0.262 ----- ----- -0.896 1.542 RESID 9 (K): -0.264 0.292 ----- ----- ----- 0.233 RESID 10 (F): 0.538 -0.432 ----- ----- -0.959 0.749 RESID 11 (K): 1.191 0.367 ----- ----- 3.107 -0.054 RESID 12 (G): -3.539 ----- ----- ----- ----- 0.247 RESID 13 (P): ----- -0.601 ----- ----- -1.134 ----- RESID 14 (C): 9.155 0.019 ----- ----- 8.396 0.170 RESID 15 (A): 2.345 0.426 ----- ----- ----- 0.178 RESID 16 (S): 0.083 0.104 ----- ----- ----- -0.234 RESID 17 (D): 4.163 0.112 ----- ----- -0.440 0.238 RESID 18 (H): -1.803 0.175 ----- ----- -1.810 0.203 RESID 19 (N): 1.724 0.193 ----- ----- 0.477 -0.485 RESID 20 (C): -2.926 1.413 ----- ----- 10.435 -0.155 RESID 21 (A): -1.190 -0.174 ----- ----- ----- 0.392 RESID 22 (S): -2.331 0.137 ----- ----- ----- 0.208 RESID 23 (V): 0.692 0.149 ----- ----- 1.358 -0.184 RESID 24 (C): 0.968 0.581 ----- ----- 12.468 1.051 RESID 25 (Q): 2.222 ----- ----- ----- 2.290 -0.087 RESID 26 (T): 4.573 0.352 ----- ----- ----- 0.273 RESID 27 (E): 1.888 0.192 ----- ----- ----- -0.292 RESID 28 (R): -7.911 -0.514 ----- ----- ----- -0.229 RESID 29 (F): -8.137 0.615 ----- ----- ----- -0.877 RESID 30 (S): -9.464 -0.035 ----- ----- ----- 1.187 RESID 31 (G): -3.432 ----- ----- ----- ----- -0.551 RESID 32 (G): 1.781 ----- ----- ----- ----- -0.029 RESID 33 (R): -7.261 -0.319 ----- ----- -1.433 0.140 RESID 34 (C): -2.262 -0.125 ----- ----- 9.222 0.148 RESID 35 (R): -4.274 0.289 ----- ----- ----- 0.523 RESID 36 (G): -3.301 ----- ----- ----- ----- 0.709 RESID 37 (F): 1.657 0.030 ----- ----- -0.685 -0.200 RESID 38 (R): 0.227 -0.662 ----- ----- ----- 0.027 RESID 39 (R): -0.070 0.248 ----- ----- ----- 0.559 RESID 40 (R): 1.188 -0.138 ----- ----- ----- 0.179 RESID 41 (C): -4.142 -0.182 ----- ----- 9.687 0.209 RESID 42 (F): 1.915 -0.805 ----- ----- -2.106 -0.274 RESID 43 (C): 2.860 -0.131 ----- ----- 4.480 -0.242 RESID 44 (T): -2.030 -0.212 ----- ----- ----- -0.340 RESID 45 (T): -2.929 0.064 ----- ----- ----- -0.581 RESID 46 (H): -1.765 -0.023 ----- ----- -1.654 -0.168 DATA CS_STAT_INFO N RMS: 3.724 ppm Count: 44 Average Difference: 0.681 +/- 3.704 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 48 Average Difference: -0.041 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.836 ppm Count: 20 Average Difference: -3.074 +/- 5.089 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 44 Average Difference: -0.106 +/- 0.481 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 122.480 -3.780 RESID 2 (T): HA 4.847 4.847 4.832 0.015 RESID 2 (T): H 8.842 8.842 8.304 0.538 RESID 3 (C): N 125.400 125.400 126.918 -1.518 RESID 3 (C): HA 4.965 4.965 4.756 0.209 RESID 3 (C): CB 41.700 41.700 30.017 11.683 RESID 3 (C): H 8.950 8.950 8.650 0.300 RESID 4 (E): N 120.200 120.200 125.931 -5.731 RESID 4 (E): HA 5.570 5.570 5.666 -0.096 RESID 4 (E): H 8.550 8.550 8.781 -0.231 RESID 5 (S): N 116.000 116.000 120.750 -4.750 RESID 5 (S): HA 4.660 4.660 4.861 -0.201 RESID 5 (S): H 8.748 8.748 8.995 -0.247 RESID 6 (Q): N 127.200 127.200 119.267 7.933 RESID 6 (Q): HA 3.358 3.358 4.199 -0.841 RESID 6 (Q): H 8.993 8.993 8.256 0.737 RESID 7 (S): N 119.400 119.400 120.454 -1.054 RESID 7 (S): HA 4.291 4.291 4.787 -0.496 RESID 7 (S): H 8.165 8.165 8.638 -0.473 RESID 8 (H): N 128.400 128.400 123.342 5.058 RESID 8 (H): HA 4.808 4.808 4.691 0.117 RESID 8 (H): CB 29.100 29.100 29.682 -0.582 RESID 8 (H): H 10.500 10.500 8.764 1.736 RESID 9 (K): N 119.100 119.100 121.233 -2.133 RESID 9 (K): HA 4.284 4.284 4.059 0.225 RESID 9 (K): H 8.401 8.401 8.039 0.362 RESID 10 (F): N 121.700 121.700 121.780 -0.080 RESID 10 (F): HA 3.964 3.964 4.535 -0.571 RESID 10 (F): CB 39.000 39.000 40.091 -1.091 RESID 10 (F): H 8.324 8.324 7.465 0.859 RESID 11 (K): N 129.000 129.000 128.933 0.067 RESID 11 (K): HA 4.632 4.632 4.264 0.368 RESID 11 (K): CB 35.100 35.100 31.644 3.456 RESID 11 (K): H 7.905 7.905 8.517 -0.612 RESID 12 (G): N 110.000 110.000 112.780 -2.780 RESID 12 (G): H 8.425 8.425 7.773 0.652 RESID 13 (P): HA 4.530 4.530 4.901 -0.371 RESID 13 (P): CB 31.900 31.900 33.089 -1.188 RESID 14 (C): N 125.200 125.200 115.367 9.833 RESID 14 (C): HA 4.728 4.728 4.606 0.122 RESID 14 (C): CB 33.100 33.100 24.763 8.337 RESID 14 (C): H 8.626 8.626 8.324 0.302 RESID 15 (A): N 130.100 130.100 127.301 2.799 RESID 15 (A): HA 4.586 4.586 4.327 0.259 RESID 15 (A): H 8.735 8.735 8.596 0.139 RESID 16 (S): N 112.400 112.400 113.031 -0.631 RESID 16 (S): HA 4.812 4.812 4.796 0.016 RESID 16 (S): H 7.673 7.673 7.856 -0.183 RESID 17 (D): N 130.800 130.800 127.553 3.247 RESID 17 (D): HA 4.340 4.340 4.246 0.094 RESID 17 (D): CB 40.200 40.200 40.648 -0.448 RESID 17 (D): H 9.211 9.211 8.883 0.328 RESID 18 (H): N 117.100 117.100 118.847 -1.747 RESID 18 (H): HA 4.431 4.431 4.242 0.189 RESID 18 (H): CB 28.100 28.100 29.952 -1.852 RESID 18 (H): H 8.714 8.714 8.416 0.298 RESID 19 (N): N 119.300 119.300 117.717 1.583 RESID 19 (N): HA 4.590 4.590 4.456 0.134 RESID 19 (N): CB 38.200 38.200 38.000 0.200 RESID 19 (N): H 8.001 8.001 8.539 -0.538 RESID 20 (C): N 117.500 117.500 119.570 -2.070 RESID 20 (C): HA 4.511 4.511 3.449 1.062 RESID 20 (C): CB 35.400 35.400 25.145 10.255 RESID 20 (C): H 7.646 7.646 8.117 -0.471 RESID 21 (A): N 121.700 121.700 122.889 -1.189 RESID 21 (A): HA 3.577 3.577 3.884 -0.307 RESID 21 (A): H 8.851 8.851 8.408 0.443 RESID 22 (S): N 112.200 112.200 114.123 -1.923 RESID 22 (S): HA 4.212 4.212 3.940 0.272 RESID 22 (S): H 8.040 8.040 7.741 0.299 RESID 23 (V): N 123.400 123.400 122.299 1.101 RESID 23 (V): HA 3.842 3.842 3.602 0.240 RESID 23 (V): CB 32.000 32.000 31.898 0.102 RESID 23 (V): H 7.940 7.940 8.350 -0.410 RESID 24 (C): N 121.400 121.400 119.679 1.721 RESID 24 (C): HA 4.714 4.714 3.894 0.820 RESID 24 (C): CB 38.400 38.400 25.648 12.752 RESID 24 (C): H 9.188 9.188 8.194 0.994 RESID 25 (Q): N 120.500 120.500 117.500 3.000 RESID 25 (Q): CB 31.100 31.100 28.997 2.103 RESID 25 (Q): H 8.414 8.414 8.159 0.255 RESID 26 (T): N 114.500 114.500 112.403 2.097 RESID 26 (T): HA 4.527 4.527 3.985 0.542 RESID 26 (T): H 8.084 8.084 7.887 0.197 RESID 27 (E): N 122.100 122.100 122.242 -0.142 RESID 27 (E): HA 4.441 4.441 4.200 0.241 RESID 27 (E): H 7.705 7.705 8.005 -0.300 RESID 28 (R): N 109.500 109.500 116.166 -6.666 RESID 28 (R): HA 3.923 3.923 4.374 -0.451 RESID 28 (R): H 7.817 7.817 8.130 -0.313 RESID 29 (F): N 117.700 117.700 121.256 -3.556 RESID 29 (F): HA 4.986 4.986 4.347 0.639 RESID 29 (F): H 7.945 7.945 8.840 -0.895 RESID 30 (S): N 113.100 113.100 118.539 -5.439 RESID 30 (S): HA 4.590 4.590 4.576 0.014 RESID 30 (S): H 8.660 8.660 7.909 0.751 RESID 31 (G): N 107.500 107.500 111.074 -3.574 RESID 31 (G): H 7.746 7.746 8.371 -0.625 RESID 32 (G): N 107.300 107.300 108.357 -1.057 RESID 32 (G): H 7.985 7.985 8.305 -0.320 RESID 33 (R): N 115.400 115.400 124.087 -8.687 RESID 33 (R): HA 4.413 4.413 4.901 -0.488 RESID 33 (R): CB 32.800 32.800 34.304 -1.504 RESID 33 (R): H 8.935 8.935 9.133 -0.198 RESID 34 (C): N 120.200 120.200 119.467 0.733 RESID 34 (C): HA 5.435 5.435 5.484 -0.049 RESID 34 (C): CB 36.700 36.700 28.950 7.750 RESID 34 (C): H 8.831 8.831 8.625 0.206 RESID 35 (R): N 121.700 121.700 127.016 -5.316 RESID 35 (R): HA 4.690 4.690 4.536 0.154 RESID 35 (R): H 9.507 9.507 9.218 0.289 RESID 36 (G): N 109.200 109.200 109.265 -0.065 RESID 36 (G): H 8.466 8.466 7.779 0.687 RESID 37 (F): N 121.700 121.700 119.761 1.939 RESID 37 (F): HA 4.421 4.421 4.500 -0.078 RESID 37 (F): CB 38.600 38.600 39.075 -0.475 RESID 37 (F): H 8.530 8.530 8.303 0.227 RESID 38 (R): N 118.500 118.500 118.874 -0.374 RESID 38 (R): HA 3.795 3.795 4.461 -0.666 RESID 38 (R): H 8.023 8.023 7.872 0.151 RESID 39 (R): N 117.500 117.500 118.343 -0.843 RESID 39 (R): HA 4.162 4.162 3.882 0.280 RESID 39 (R): H 8.222 8.222 7.730 0.492 RESID 40 (R): N 122.500 122.500 118.219 4.281 RESID 40 (R): HA 4.592 4.592 4.651 -0.059 RESID 40 (R): H 8.292 8.292 7.915 0.377 RESID 41 (C): N 120.100 120.100 123.292 -3.192 RESID 41 (C): HA 4.717 4.717 4.846 -0.129 RESID 41 (C): CB 35.200 35.200 25.702 9.498 RESID 41 (C): H 9.320 9.320 9.166 0.154 RESID 42 (F): N 130.000 130.000 125.405 4.595 RESID 42 (F): HA 4.485 4.485 5.160 -0.675 RESID 42 (F): CB 41.500 41.500 42.863 -1.363 RESID 42 (F): H 8.910 8.910 9.041 -0.131 RESID 43 (C): N 120.900 120.900 120.905 -0.005 RESID 43 (C): HA 5.392 5.392 5.634 -0.242 RESID 43 (C): CB 36.200 36.200 30.482 5.718 RESID 43 (C): H 8.819 8.819 9.024 -0.205 RESID 44 (T): N 115.200 115.200 117.065 -1.865 RESID 44 (T): HA 5.029 5.029 5.355 -0.326 RESID 44 (T): H 8.420 8.420 8.992 -0.572 RESID 45 (T): N 116.900 116.900 118.669 -1.769 RESID 45 (T): HA 4.849 4.849 4.605 0.244 RESID 45 (T): H 8.538 8.538 8.691 -0.153 RESID 46 (H): N 121.800 121.800 122.384 -0.584 RESID 46 (H): HA 5.071 5.071 4.518 0.553 RESID 46 (H): CB 28.700 28.700 29.081 -0.380 RESID 46 (H): H 8.548 8.548 8.508 0.040 N HA C CA CB H RESID 3 (C): -1.518 0.209 ----- ----- 11.683 0.300 RESID 4 (E): -5.731 -0.096 ----- ----- ----- -0.231 RESID 5 (S): -4.750 -0.201 ----- ----- ----- -0.247 RESID 6 (Q): 7.933 -0.841 ----- ----- ----- 0.737 RESID 7 (S): -1.054 -0.496 ----- ----- ----- -0.473 RESID 8 (H): 5.058 0.117 ----- ----- -0.582 1.736 RESID 9 (K): -2.133 0.225 ----- ----- ----- 0.362 RESID 10 (F): -0.080 -0.571 ----- ----- -1.091 0.859 RESID 11 (K): 0.067 0.368 ----- ----- 3.456 -0.612 RESID 12 (G): -2.780 ----- ----- ----- ----- 0.652 RESID 13 (P): ----- -0.371 ----- ----- -1.188 ----- RESID 14 (C): 9.833 0.122 ----- ----- 8.337 0.302 RESID 15 (A): 2.799 0.259 ----- ----- ----- 0.139 RESID 16 (S): -0.631 0.016 ----- ----- ----- -0.183 RESID 17 (D): 3.247 0.094 ----- ----- -0.448 0.328 RESID 18 (H): -1.747 0.189 ----- ----- -1.852 0.298 RESID 19 (N): 1.583 0.134 ----- ----- 0.200 -0.538 RESID 20 (C): -2.070 1.062 ----- ----- 10.255 -0.471 RESID 21 (A): -1.189 -0.307 ----- ----- ----- 0.443 RESID 22 (S): -1.923 0.272 ----- ----- ----- 0.299 RESID 23 (V): 1.101 0.240 ----- ----- 0.102 -0.410 RESID 24 (C): 1.721 0.820 ----- ----- 12.752 0.994 RESID 25 (Q): 3.000 ----- ----- ----- 2.103 0.255 RESID 26 (T): 2.097 0.542 ----- ----- ----- 0.197 RESID 27 (E): -0.142 0.241 ----- ----- ----- -0.300 RESID 28 (R): -6.666 -0.451 ----- ----- ----- -0.313 RESID 29 (F): -3.556 0.639 ----- ----- ----- -0.895 RESID 30 (S): -5.439 0.014 ----- ----- ----- 0.751 RESID 31 (G): -3.574 ----- ----- ----- ----- -0.625 RESID 32 (G): -1.057 ----- ----- ----- ----- -0.320 RESID 33 (R): -8.687 -0.488 ----- ----- -1.504 -0.198 RESID 34 (C): 0.733 -0.049 ----- ----- 7.750 0.206 RESID 35 (R): -5.316 0.154 ----- ----- ----- 0.289 RESID 36 (G): -0.065 ----- ----- ----- ----- 0.687 RESID 37 (F): 1.939 -0.078 ----- ----- -0.475 0.227 RESID 38 (R): -0.374 -0.666 ----- ----- ----- 0.151 RESID 39 (R): -0.843 0.280 ----- ----- ----- 0.492 RESID 40 (R): 4.281 -0.059 ----- ----- ----- 0.377 RESID 41 (C): -3.192 -0.129 ----- ----- 9.498 0.154 RESID 42 (F): 4.595 -0.675 ----- ----- -1.363 -0.131 RESID 43 (C): -0.005 -0.242 ----- ----- 5.718 -0.205 RESID 44 (T): -1.865 -0.326 ----- ----- ----- -0.572 RESID 45 (T): -1.769 0.244 ----- ----- ----- -0.153 RESID 46 (H): -0.584 0.553 ----- ----- -0.380 0.040 DATA CS_STAT_INFO N RMS: 3.655 ppm Count: 44 Average Difference: 0.512 +/- 3.661 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 48 Average Difference: -0.067 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.849 ppm Count: 20 Average Difference: -3.148 +/- 5.057 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 44 Average Difference: -0.112 +/- 0.514 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 118.554 0.146 RESID 2 (T): HA 4.847 4.847 4.747 0.100 RESID 2 (T): H 8.842 8.842 7.749 1.093 RESID 3 (C): N 125.400 125.400 126.496 -1.096 RESID 3 (C): HA 4.965 4.965 4.834 0.131 RESID 3 (C): CB 41.700 41.700 29.232 12.468 RESID 3 (C): H 8.950 8.950 9.121 -0.171 RESID 4 (E): N 120.200 120.200 124.669 -4.469 RESID 4 (E): HA 5.570 5.570 5.576 -0.006 RESID 4 (E): H 8.550 8.550 8.640 -0.090 RESID 5 (S): N 116.000 116.000 114.866 1.134 RESID 5 (S): HA 4.660 4.660 4.797 -0.137 RESID 5 (S): H 8.748 8.748 8.964 -0.216 RESID 6 (Q): N 127.200 127.200 120.129 7.071 RESID 6 (Q): HA 3.358 3.358 4.212 -0.854 RESID 6 (Q): H 8.993 8.993 8.425 0.568 RESID 7 (S): N 119.400 119.400 122.821 -3.421 RESID 7 (S): HA 4.291 4.291 4.607 -0.316 RESID 7 (S): H 8.165 8.165 8.577 -0.412 RESID 8 (H): N 128.400 128.400 122.267 6.133 RESID 8 (H): HA 4.808 4.808 4.707 0.101 RESID 8 (H): CB 29.100 29.100 30.341 -1.241 RESID 8 (H): H 10.500 10.500 7.873 2.627 RESID 9 (K): N 119.100 119.100 120.833 -1.733 RESID 9 (K): HA 4.284 4.284 4.121 0.163 RESID 9 (K): H 8.401 8.401 7.902 0.499 RESID 10 (F): N 121.700 121.700 121.582 0.118 RESID 10 (F): HA 3.964 3.964 4.373 -0.409 RESID 10 (F): CB 39.000 39.000 39.503 -0.503 RESID 10 (F): H 8.324 8.324 8.151 0.173 RESID 11 (K): N 129.000 129.000 127.922 1.078 RESID 11 (K): HA 4.632 4.632 4.047 0.585 RESID 11 (K): CB 35.100 35.100 30.524 4.576 RESID 11 (K): H 7.905 7.905 8.047 -0.142 RESID 12 (G): N 110.000 110.000 113.451 -3.451 RESID 12 (G): H 8.425 8.425 7.817 0.608 RESID 13 (P): HA 4.530 4.530 4.554 -0.024 RESID 13 (P): CB 31.900 31.900 32.614 -0.714 RESID 14 (C): N 125.200 125.200 121.393 3.807 RESID 14 (C): HA 4.728 4.728 3.979 0.749 RESID 14 (C): CB 33.100 33.100 25.821 7.279 RESID 14 (C): H 8.626 8.626 8.532 0.094 RESID 15 (A): N 130.100 130.100 129.823 0.277 RESID 15 (A): HA 4.586 4.586 4.197 0.389 RESID 15 (A): H 8.735 8.735 8.373 0.362 RESID 16 (S): N 112.400 112.400 111.100 1.300 RESID 16 (S): HA 4.812 4.812 4.666 0.146 RESID 16 (S): H 7.673 7.673 7.601 0.072 RESID 17 (D): N 130.800 130.800 127.797 3.003 RESID 17 (D): HA 4.340 4.340 4.177 0.163 RESID 17 (D): CB 40.200 40.200 40.809 -0.609 RESID 17 (D): H 9.211 9.211 8.881 0.330 RESID 18 (H): N 117.100 117.100 116.403 0.697 RESID 18 (H): HA 4.431 4.431 4.186 0.245 RESID 18 (H): CB 28.100 28.100 29.815 -1.715 RESID 18 (H): H 8.714 8.714 8.479 0.235 RESID 19 (N): N 119.300 119.300 118.289 1.011 RESID 19 (N): HA 4.590 4.590 4.527 0.063 RESID 19 (N): CB 38.200 38.200 38.303 -0.103 RESID 19 (N): H 8.001 8.001 7.540 0.461 RESID 20 (C): N 117.500 117.500 119.872 -2.372 RESID 20 (C): HA 4.511 4.511 4.030 0.481 RESID 20 (C): CB 35.400 35.400 25.145 10.255 RESID 20 (C): H 7.646 7.646 7.923 -0.277 RESID 21 (A): N 121.700 121.700 123.194 -1.494 RESID 21 (A): HA 3.577 3.577 3.846 -0.269 RESID 21 (A): H 8.851 8.851 8.743 0.108 RESID 22 (S): N 112.200 112.200 114.887 -2.687 RESID 22 (S): HA 4.212 4.212 4.222 -0.010 RESID 22 (S): H 8.040 8.040 7.809 0.231 RESID 23 (V): N 123.400 123.400 122.589 0.811 RESID 23 (V): HA 3.842 3.842 3.744 0.098 RESID 23 (V): CB 32.000 32.000 30.770 1.230 RESID 23 (V): H 7.940 7.940 8.348 -0.408 RESID 24 (C): N 121.400 121.400 119.563 1.837 RESID 24 (C): HA 4.714 4.714 4.021 0.693 RESID 24 (C): CB 38.400 38.400 25.997 12.403 RESID 24 (C): H 9.188 9.188 8.200 0.988 RESID 25 (Q): N 120.500 120.500 117.641 2.859 RESID 25 (Q): CB 31.100 31.100 29.003 2.098 RESID 25 (Q): H 8.414 8.414 8.319 0.095 RESID 26 (T): N 114.500 114.500 111.339 3.161 RESID 26 (T): HA 4.527 4.527 4.166 0.361 RESID 26 (T): H 8.084 8.084 8.043 0.041 RESID 27 (E): N 122.100 122.100 121.084 1.016 RESID 27 (E): HA 4.441 4.441 4.173 0.268 RESID 27 (E): H 7.705 7.705 8.207 -0.502 RESID 28 (R): N 109.500 109.500 117.001 -7.501 RESID 28 (R): HA 3.923 3.923 4.482 -0.559 RESID 28 (R): H 7.817 7.817 7.520 0.297 RESID 29 (F): N 117.700 117.700 123.181 -5.481 RESID 29 (F): HA 4.986 4.986 4.504 0.482 RESID 29 (F): H 7.945 7.945 8.794 -0.849 RESID 30 (S): N 113.100 113.100 121.972 -8.872 RESID 30 (S): HA 4.590 4.590 4.441 0.149 RESID 30 (S): H 8.660 8.660 7.723 0.937 RESID 31 (G): N 107.500 107.500 109.931 -2.431 RESID 31 (G): H 7.746 7.746 8.328 -0.582 RESID 32 (G): N 107.300 107.300 108.599 -1.299 RESID 32 (G): H 7.985 7.985 8.155 -0.170 RESID 33 (R): N 115.400 115.400 121.694 -6.294 RESID 33 (R): HA 4.413 4.413 5.130 -0.717 RESID 33 (R): CB 32.800 32.800 33.887 -1.087 RESID 33 (R): H 8.935 8.935 8.636 0.299 RESID 34 (C): N 120.200 120.200 123.317 -3.117 RESID 34 (C): HA 5.435 5.435 5.170 0.265 RESID 34 (C): CB 36.700 36.700 29.520 7.180 RESID 34 (C): H 8.831 8.831 8.961 -0.130 RESID 35 (R): N 121.700 121.700 124.379 -2.679 RESID 35 (R): HA 4.690 4.690 4.173 0.517 RESID 35 (R): H 9.507 9.507 8.773 0.734 RESID 36 (G): N 109.200 109.200 115.417 -6.217 RESID 36 (G): H 8.466 8.466 8.410 0.056 RESID 37 (F): N 121.700 121.700 120.822 0.878 RESID 37 (F): HA 4.421 4.421 4.648 -0.227 RESID 37 (F): CB 38.600 38.600 41.629 -3.029 RESID 37 (F): H 8.530 8.530 7.970 0.560 RESID 38 (R): N 118.500 118.500 120.829 -2.329 RESID 38 (R): HA 3.795 3.795 4.859 -1.064 RESID 38 (R): H 8.023 8.023 8.361 -0.338 RESID 39 (R): N 117.500 117.500 120.416 -2.916 RESID 39 (R): HA 4.162 4.162 4.514 -0.352 RESID 39 (R): H 8.222 8.222 8.614 -0.392 RESID 40 (R): N 122.500 122.500 119.970 2.530 RESID 40 (R): HA 4.592 4.592 4.635 -0.043 RESID 40 (R): H 8.292 8.292 8.011 0.281 RESID 41 (C): N 120.100 120.100 121.851 -1.751 RESID 41 (C): HA 4.717 4.717 4.844 -0.127 RESID 41 (C): CB 35.200 35.200 28.870 6.330 RESID 41 (C): H 9.320 9.320 8.918 0.402 RESID 42 (F): N 130.000 130.000 123.488 6.512 RESID 42 (F): HA 4.485 4.485 5.118 -0.633 RESID 42 (F): CB 41.500 41.500 43.807 -2.307 RESID 42 (F): H 8.910 8.910 9.114 -0.204 RESID 43 (C): N 120.900 120.900 119.291 1.609 RESID 43 (C): HA 5.392 5.392 5.612 -0.221 RESID 43 (C): CB 36.200 36.200 31.941 4.259 RESID 43 (C): H 8.819 8.819 8.840 -0.021 RESID 44 (T): N 115.200 115.200 115.687 -0.487 RESID 44 (T): HA 5.029 5.029 5.444 -0.415 RESID 44 (T): H 8.420 8.420 9.087 -0.667 RESID 45 (T): N 116.900 116.900 117.849 -0.949 RESID 45 (T): HA 4.849 4.849 4.428 0.421 RESID 45 (T): H 8.538 8.538 9.083 -0.545 RESID 46 (H): N 121.800 121.800 121.382 0.418 RESID 46 (H): HA 5.071 5.071 4.761 0.310 RESID 46 (H): CB 28.700 28.700 30.568 -1.868 RESID 46 (H): H 8.548 8.548 8.689 -0.141 N HA C CA CB H RESID 3 (C): -1.096 0.131 ----- ----- 12.468 -0.171 RESID 4 (E): -4.469 -0.006 ----- ----- ----- -0.090 RESID 5 (S): 1.134 -0.137 ----- ----- ----- -0.216 RESID 6 (Q): 7.071 -0.854 ----- ----- ----- 0.568 RESID 7 (S): -3.421 -0.316 ----- ----- ----- -0.412 RESID 8 (H): 6.133 0.101 ----- ----- -1.241 2.627 RESID 9 (K): -1.733 0.163 ----- ----- ----- 0.499 RESID 10 (F): 0.118 -0.409 ----- ----- -0.503 0.173 RESID 11 (K): 1.078 0.585 ----- ----- 4.576 -0.142 RESID 12 (G): -3.451 ----- ----- ----- ----- 0.608 RESID 13 (P): ----- -0.024 ----- ----- -0.714 ----- RESID 14 (C): 3.807 0.749 ----- ----- 7.279 0.094 RESID 15 (A): 0.277 0.389 ----- ----- ----- 0.362 RESID 16 (S): 1.300 0.146 ----- ----- ----- 0.072 RESID 17 (D): 3.003 0.163 ----- ----- -0.609 0.330 RESID 18 (H): 0.697 0.245 ----- ----- -1.715 0.235 RESID 19 (N): 1.011 0.063 ----- ----- -0.103 0.461 RESID 20 (C): -2.372 0.481 ----- ----- 10.255 -0.277 RESID 21 (A): -1.494 -0.269 ----- ----- ----- 0.108 RESID 22 (S): -2.687 -0.010 ----- ----- ----- 0.231 RESID 23 (V): 0.811 0.098 ----- ----- 1.230 -0.408 RESID 24 (C): 1.837 0.693 ----- ----- 12.403 0.988 RESID 25 (Q): 2.859 ----- ----- ----- 2.098 0.095 RESID 26 (T): 3.161 0.361 ----- ----- ----- 0.041 RESID 27 (E): 1.016 0.268 ----- ----- ----- -0.502 RESID 28 (R): -7.501 -0.559 ----- ----- ----- 0.297 RESID 29 (F): -5.481 0.482 ----- ----- ----- -0.849 RESID 30 (S): -8.872 0.149 ----- ----- ----- 0.937 RESID 31 (G): -2.431 ----- ----- ----- ----- -0.582 RESID 32 (G): -1.299 ----- ----- ----- ----- -0.170 RESID 33 (R): -6.294 -0.717 ----- ----- -1.087 0.299 RESID 34 (C): -3.117 0.265 ----- ----- 7.180 -0.130 RESID 35 (R): -2.679 0.517 ----- ----- ----- 0.734 RESID 36 (G): -6.217 ----- ----- ----- ----- 0.056 RESID 37 (F): 0.878 -0.227 ----- ----- -3.029 0.560 RESID 38 (R): -2.329 -1.064 ----- ----- ----- -0.338 RESID 39 (R): -2.916 -0.352 ----- ----- ----- -0.392 RESID 40 (R): 2.530 -0.043 ----- ----- ----- 0.281 RESID 41 (C): -1.751 -0.127 ----- ----- 6.330 0.402 RESID 42 (F): 6.512 -0.633 ----- ----- -2.307 -0.204 RESID 43 (C): 1.609 -0.221 ----- ----- 4.259 -0.021 RESID 44 (T): -0.487 -0.415 ----- ----- ----- -0.667 RESID 45 (T): -0.949 0.421 ----- ----- ----- -0.545 RESID 46 (H): 0.418 0.310 ----- ----- -1.868 -0.141 DATA CS_STAT_INFO N RMS: 3.507 ppm Count: 44 Average Difference: 0.583 +/- 3.498 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 48 Average Difference: -0.050 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.607 ppm Count: 20 Average Difference: -2.745 +/- 5.017 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 44 Average Difference: -0.134 +/- 0.590 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 117.272 1.428 RESID 2 (T): HA 4.847 4.847 4.972 -0.125 RESID 2 (T): H 8.842 8.842 8.348 0.494 RESID 3 (C): N 125.400 125.400 126.289 -0.889 RESID 3 (C): HA 4.965 4.965 4.799 0.166 RESID 3 (C): CB 41.700 41.700 30.762 10.938 RESID 3 (C): H 8.950 8.950 9.055 -0.105 RESID 4 (E): N 120.200 120.200 123.705 -3.505 RESID 4 (E): HA 5.570 5.570 5.445 0.125 RESID 4 (E): H 8.550 8.550 8.612 -0.062 RESID 5 (S): N 116.000 116.000 118.894 -2.894 RESID 5 (S): HA 4.660 4.660 4.871 -0.211 RESID 5 (S): H 8.748 8.748 9.151 -0.403 RESID 6 (Q): N 127.200 127.200 119.895 7.305 RESID 6 (Q): HA 3.358 3.358 4.554 -1.196 RESID 6 (Q): H 8.993 8.993 8.438 0.555 RESID 7 (S): N 119.400 119.400 121.110 -1.710 RESID 7 (S): HA 4.291 4.291 4.774 -0.483 RESID 7 (S): H 8.165 8.165 8.488 -0.323 RESID 8 (H): N 128.400 128.400 125.420 2.980 RESID 8 (H): HA 4.808 4.808 4.570 0.238 RESID 8 (H): CB 29.100 29.100 30.461 -1.361 RESID 8 (H): H 10.500 10.500 8.923 1.577 RESID 9 (K): N 119.100 119.100 118.725 0.375 RESID 9 (K): HA 4.284 4.284 4.122 0.162 RESID 9 (K): H 8.401 8.401 8.193 0.208 RESID 10 (F): N 121.700 121.700 119.494 2.206 RESID 10 (F): HA 3.964 3.964 4.346 -0.382 RESID 10 (F): CB 39.000 39.000 38.533 0.467 RESID 10 (F): H 8.324 8.324 7.816 0.508 RESID 11 (K): N 129.000 129.000 129.058 -0.058 RESID 11 (K): HA 4.632 4.632 4.232 0.400 RESID 11 (K): CB 35.100 35.100 33.362 1.738 RESID 11 (K): H 7.905 7.905 7.967 -0.062 RESID 12 (G): N 110.000 110.000 113.046 -3.046 RESID 12 (G): H 8.425 8.425 8.054 0.371 RESID 13 (P): HA 4.530 4.530 4.863 -0.333 RESID 13 (P): CB 31.900 31.900 33.169 -1.269 RESID 14 (C): N 125.200 125.200 119.589 5.611 RESID 14 (C): HA 4.728 4.728 4.476 0.252 RESID 14 (C): CB 33.100 33.100 24.595 8.505 RESID 14 (C): H 8.626 8.626 7.959 0.667 RESID 15 (A): N 130.100 130.100 129.591 0.509 RESID 15 (A): HA 4.586 4.586 4.105 0.481 RESID 15 (A): H 8.735 8.735 8.498 0.237 RESID 16 (S): N 112.400 112.400 111.450 0.950 RESID 16 (S): HA 4.812 4.812 4.506 0.306 RESID 16 (S): H 7.673 7.673 7.666 0.007 RESID 17 (D): N 130.800 130.800 130.071 0.729 RESID 17 (D): HA 4.340 4.340 4.254 0.086 RESID 17 (D): CB 40.200 40.200 40.432 -0.232 RESID 17 (D): H 9.211 9.211 8.838 0.373 RESID 18 (H): N 117.100 117.100 119.715 -2.615 RESID 18 (H): HA 4.431 4.431 4.278 0.153 RESID 18 (H): CB 28.100 28.100 30.105 -2.005 RESID 18 (H): H 8.714 8.714 7.805 0.909 RESID 19 (N): N 119.300 119.300 117.985 1.315 RESID 19 (N): HA 4.590 4.590 4.620 -0.030 RESID 19 (N): CB 38.200 38.200 38.911 -0.711 RESID 19 (N): H 8.001 8.001 7.645 0.356 RESID 20 (C): N 117.500 117.500 120.610 -3.110 RESID 20 (C): HA 4.511 4.511 3.111 1.400 RESID 20 (C): CB 35.400 35.400 25.167 10.233 RESID 20 (C): H 7.646 7.646 8.157 -0.511 RESID 21 (A): N 121.700 121.700 122.707 -1.007 RESID 21 (A): HA 3.577 3.577 3.783 -0.206 RESID 21 (A): H 8.851 8.851 8.350 0.501 RESID 22 (S): N 112.200 112.200 114.705 -2.505 RESID 22 (S): HA 4.212 4.212 4.123 0.089 RESID 22 (S): H 8.040 8.040 7.774 0.266 RESID 23 (V): N 123.400 123.400 122.227 1.173 RESID 23 (V): HA 3.842 3.842 3.770 0.072 RESID 23 (V): CB 32.000 32.000 30.878 1.122 RESID 23 (V): H 7.940 7.940 8.592 -0.652 RESID 24 (C): N 121.400 121.400 120.587 0.813 RESID 24 (C): HA 4.714 4.714 4.039 0.675 RESID 24 (C): CB 38.400 38.400 25.646 12.754 RESID 24 (C): H 9.188 9.188 8.223 0.965 RESID 25 (Q): N 120.500 120.500 118.372 2.128 RESID 25 (Q): CB 31.100 31.100 28.883 2.217 RESID 25 (Q): H 8.414 8.414 8.504 -0.090 RESID 26 (T): N 114.500 114.500 111.590 2.910 RESID 26 (T): HA 4.527 4.527 4.168 0.359 RESID 26 (T): H 8.084 8.084 8.161 -0.077 RESID 27 (E): N 122.100 122.100 120.889 1.211 RESID 27 (E): HA 4.441 4.441 4.271 0.170 RESID 27 (E): H 7.705 7.705 7.961 -0.256 RESID 28 (R): N 109.500 109.500 116.776 -7.276 RESID 28 (R): HA 3.923 3.923 4.528 -0.605 RESID 28 (R): H 7.817 7.817 8.085 -0.268 RESID 29 (F): N 117.700 117.700 125.515 -7.815 RESID 29 (F): HA 4.986 4.986 4.405 0.581 RESID 29 (F): H 7.945 7.945 9.036 -1.091 RESID 30 (S): N 113.100 113.100 122.499 -9.399 RESID 30 (S): HA 4.590 4.590 4.769 -0.179 RESID 30 (S): H 8.660 8.660 7.581 1.079 RESID 31 (G): N 107.500 107.500 111.583 -4.083 RESID 31 (G): H 7.746 7.746 8.388 -0.642 RESID 32 (G): N 107.300 107.300 111.113 -3.813 RESID 32 (G): H 7.985 7.985 8.018 -0.033 RESID 33 (R): N 115.400 115.400 121.757 -6.357 RESID 33 (R): HA 4.413 4.413 4.797 -0.384 RESID 33 (R): CB 32.800 32.800 33.733 -0.933 RESID 33 (R): H 8.935 8.935 9.159 -0.224 RESID 34 (C): N 120.200 120.200 118.548 1.652 RESID 34 (C): HA 5.435 5.435 5.129 0.306 RESID 34 (C): CB 36.700 36.700 29.694 7.006 RESID 34 (C): H 8.831 8.831 8.414 0.417 RESID 35 (R): N 121.700 121.700 125.567 -3.867 RESID 35 (R): HA 4.690 4.690 4.666 0.024 RESID 35 (R): H 9.507 9.507 8.554 0.953 RESID 36 (G): N 109.200 109.200 114.974 -5.774 RESID 36 (G): H 8.466 8.466 8.715 -0.249 RESID 37 (F): N 121.700 121.700 118.704 2.996 RESID 37 (F): HA 4.421 4.421 4.659 -0.238 RESID 37 (F): CB 38.600 38.600 39.167 -0.567 RESID 37 (F): H 8.530 8.530 8.062 0.468 RESID 38 (R): N 118.500 118.500 122.298 -3.798 RESID 38 (R): HA 3.795 3.795 4.212 -0.417 RESID 38 (R): H 8.023 8.023 8.387 -0.364 RESID 39 (R): N 117.500 117.500 117.354 0.146 RESID 39 (R): HA 4.162 4.162 4.324 -0.162 RESID 39 (R): H 8.222 8.222 8.400 -0.178 RESID 40 (R): N 122.500 122.500 122.628 -0.128 RESID 40 (R): HA 4.592 4.592 4.519 0.073 RESID 40 (R): H 8.292 8.292 8.072 0.220 RESID 41 (C): N 120.100 120.100 121.686 -1.586 RESID 41 (C): HA 4.717 4.717 5.254 -0.537 RESID 41 (C): CB 35.200 35.200 30.446 4.754 RESID 41 (C): H 9.320 9.320 8.616 0.704 RESID 42 (F): N 130.000 130.000 123.295 6.705 RESID 42 (F): HA 4.485 4.485 5.264 -0.779 RESID 42 (F): CB 41.500 41.500 43.287 -1.787 RESID 42 (F): H 8.910 8.910 9.004 -0.094 RESID 43 (C): N 120.900 120.900 122.603 -1.703 RESID 43 (C): HA 5.392 5.392 5.438 -0.046 RESID 43 (C): CB 36.200 36.200 30.919 5.281 RESID 43 (C): H 8.819 8.819 9.083 -0.264 RESID 44 (T): N 115.200 115.200 115.948 -0.748 RESID 44 (T): HA 5.029 5.029 5.579 -0.550 RESID 44 (T): H 8.420 8.420 9.002 -0.582 RESID 45 (T): N 116.900 116.900 116.847 0.053 RESID 45 (T): HA 4.849 4.849 4.924 -0.075 RESID 45 (T): H 8.538 8.538 8.940 -0.402 RESID 46 (H): N 121.800 121.800 120.447 1.353 RESID 46 (H): HA 5.071 5.071 5.300 -0.229 RESID 46 (H): CB 28.700 28.700 28.733 -0.032 RESID 46 (H): H 8.548 8.548 8.728 -0.180 N HA C CA CB H RESID 3 (C): -0.889 0.166 ----- ----- 10.938 -0.105 RESID 4 (E): -3.505 0.125 ----- ----- ----- -0.062 RESID 5 (S): -2.894 -0.211 ----- ----- ----- -0.403 RESID 6 (Q): 7.305 -1.196 ----- ----- ----- 0.555 RESID 7 (S): -1.710 -0.483 ----- ----- ----- -0.323 RESID 8 (H): 2.980 0.238 ----- ----- -1.361 1.577 RESID 9 (K): 0.375 0.162 ----- ----- ----- 0.208 RESID 10 (F): 2.206 -0.382 ----- ----- 0.467 0.508 RESID 11 (K): -0.058 0.400 ----- ----- 1.738 -0.062 RESID 12 (G): -3.046 ----- ----- ----- ----- 0.371 RESID 13 (P): ----- -0.333 ----- ----- -1.269 ----- RESID 14 (C): 5.611 0.252 ----- ----- 8.505 0.667 RESID 15 (A): 0.509 0.481 ----- ----- ----- 0.237 RESID 16 (S): 0.950 0.306 ----- ----- ----- 0.007 RESID 17 (D): 0.729 0.086 ----- ----- -0.232 0.373 RESID 18 (H): -2.615 0.153 ----- ----- -2.005 0.909 RESID 19 (N): 1.315 -0.030 ----- ----- -0.711 0.356 RESID 20 (C): -3.110 1.400 ----- ----- 10.233 -0.511 RESID 21 (A): -1.007 -0.206 ----- ----- ----- 0.501 RESID 22 (S): -2.505 0.089 ----- ----- ----- 0.266 RESID 23 (V): 1.173 0.072 ----- ----- 1.122 -0.652 RESID 24 (C): 0.813 0.675 ----- ----- 12.754 0.965 RESID 25 (Q): 2.128 ----- ----- ----- 2.217 -0.090 RESID 26 (T): 2.910 0.359 ----- ----- ----- -0.077 RESID 27 (E): 1.211 0.170 ----- ----- ----- -0.256 RESID 28 (R): -7.276 -0.605 ----- ----- ----- -0.268 RESID 29 (F): -7.815 0.581 ----- ----- ----- -1.091 RESID 30 (S): -9.399 -0.179 ----- ----- ----- 1.079 RESID 31 (G): -4.083 ----- ----- ----- ----- -0.642 RESID 32 (G): -3.813 ----- ----- ----- ----- -0.033 RESID 33 (R): -6.357 -0.384 ----- ----- -0.933 -0.224 RESID 34 (C): 1.652 0.306 ----- ----- 7.006 0.417 RESID 35 (R): -3.867 0.024 ----- ----- ----- 0.953 RESID 36 (G): -5.774 ----- ----- ----- ----- -0.249 RESID 37 (F): 2.996 -0.238 ----- ----- -0.567 0.468 RESID 38 (R): -3.798 -0.417 ----- ----- ----- -0.364 RESID 39 (R): 0.146 -0.162 ----- ----- ----- -0.178 RESID 40 (R): -0.128 0.073 ----- ----- ----- 0.220 RESID 41 (C): -1.586 -0.537 ----- ----- 4.754 0.704 RESID 42 (F): 6.705 -0.779 ----- ----- -1.787 -0.094 RESID 43 (C): -1.703 -0.046 ----- ----- 5.281 -0.264 RESID 44 (T): -0.748 -0.550 ----- ----- ----- -0.582 RESID 45 (T): 0.053 -0.075 ----- ----- ----- -0.402 RESID 46 (H): 1.353 -0.229 ----- ----- -0.032 -0.180 DATA CS_STAT_INFO N RMS: 3.629 ppm Count: 44 Average Difference: 0.753 +/- 3.591 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 48 Average Difference: -0.025 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.389 ppm Count: 20 Average Difference: -2.806 +/- 4.720 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 44 Average Difference: -0.107 +/- 0.538 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 119.267 -0.567 RESID 2 (T): HA 4.847 4.847 4.605 0.242 RESID 2 (T): H 8.842 8.842 8.209 0.633 RESID 3 (C): N 125.400 125.400 126.038 -0.638 RESID 3 (C): HA 4.965 4.965 4.659 0.306 RESID 3 (C): CB 41.700 41.700 26.985 14.715 RESID 3 (C): H 8.950 8.950 8.781 0.169 RESID 4 (E): N 120.200 120.200 126.172 -5.972 RESID 4 (E): HA 5.570 5.570 5.415 0.155 RESID 4 (E): H 8.550 8.550 8.764 -0.214 RESID 5 (S): N 116.000 116.000 119.367 -3.367 RESID 5 (S): HA 4.660 4.660 4.827 -0.167 RESID 5 (S): H 8.748 8.748 9.150 -0.402 RESID 6 (Q): N 127.200 127.200 120.215 6.985 RESID 6 (Q): HA 3.358 3.358 4.073 -0.715 RESID 6 (Q): H 8.993 8.993 8.441 0.552 RESID 7 (S): N 119.400 119.400 120.756 -1.356 RESID 7 (S): HA 4.291 4.291 4.647 -0.356 RESID 7 (S): H 8.165 8.165 8.257 -0.092 RESID 8 (H): N 128.400 128.400 122.728 5.672 RESID 8 (H): HA 4.808 4.808 4.790 0.018 RESID 8 (H): CB 29.100 29.100 29.541 -0.442 RESID 8 (H): H 10.500 10.500 8.359 2.141 RESID 9 (K): N 119.100 119.100 119.519 -0.419 RESID 9 (K): HA 4.284 4.284 4.095 0.189 RESID 9 (K): H 8.401 8.401 7.759 0.642 RESID 10 (F): N 121.700 121.700 120.815 0.885 RESID 10 (F): HA 3.964 3.964 4.398 -0.434 RESID 10 (F): CB 39.000 39.000 40.426 -1.426 RESID 10 (F): H 8.324 8.324 7.630 0.694 RESID 11 (K): N 129.000 129.000 126.027 2.973 RESID 11 (K): HA 4.632 4.632 4.063 0.569 RESID 11 (K): CB 35.100 35.100 30.068 5.032 RESID 11 (K): H 7.905 7.905 7.514 0.391 RESID 12 (G): N 110.000 110.000 112.462 -2.462 RESID 12 (G): H 8.425 8.425 8.185 0.240 RESID 13 (P): HA 4.530 4.530 4.665 -0.135 RESID 13 (P): CB 31.900 31.900 32.513 -0.613 RESID 14 (C): N 125.200 125.200 120.220 4.980 RESID 14 (C): HA 4.728 4.728 4.321 0.407 RESID 14 (C): CB 33.100 33.100 24.995 8.105 RESID 14 (C): H 8.626 8.626 8.379 0.247 RESID 15 (A): N 130.100 130.100 130.032 0.068 RESID 15 (A): HA 4.586 4.586 4.324 0.262 RESID 15 (A): H 8.735 8.735 8.596 0.139 RESID 16 (S): N 112.400 112.400 112.696 -0.296 RESID 16 (S): HA 4.812 4.812 4.558 0.254 RESID 16 (S): H 7.673 7.673 7.617 0.056 RESID 17 (D): N 130.800 130.800 130.551 0.249 RESID 17 (D): HA 4.340 4.340 4.268 0.072 RESID 17 (D): CB 40.200 40.200 40.468 -0.268 RESID 17 (D): H 9.211 9.211 8.840 0.371 RESID 18 (H): N 117.100 117.100 120.254 -3.154 RESID 18 (H): HA 4.431 4.431 4.240 0.191 RESID 18 (H): CB 28.100 28.100 30.219 -2.119 RESID 18 (H): H 8.714 8.714 8.043 0.671 RESID 19 (N): N 119.300 119.300 118.166 1.134 RESID 19 (N): HA 4.590 4.590 4.484 0.106 RESID 19 (N): CB 38.200 38.200 38.551 -0.351 RESID 19 (N): H 8.001 8.001 7.804 0.197 RESID 20 (C): N 117.500 117.500 119.972 -2.472 RESID 20 (C): HA 4.511 4.511 3.578 0.933 RESID 20 (C): CB 35.400 35.400 25.034 10.366 RESID 20 (C): H 7.646 7.646 8.008 -0.362 RESID 21 (A): N 121.700 121.700 123.051 -1.351 RESID 21 (A): HA 3.577 3.577 3.793 -0.216 RESID 21 (A): H 8.851 8.851 8.383 0.468 RESID 22 (S): N 112.200 112.200 114.657 -2.457 RESID 22 (S): HA 4.212 4.212 4.250 -0.038 RESID 22 (S): H 8.040 8.040 7.880 0.160 RESID 23 (V): N 123.400 123.400 122.866 0.534 RESID 23 (V): HA 3.842 3.842 3.627 0.215 RESID 23 (V): CB 32.000 32.000 31.700 0.300 RESID 23 (V): H 7.940 7.940 8.426 -0.486 RESID 24 (C): N 121.400 121.400 119.288 2.112 RESID 24 (C): HA 4.714 4.714 4.136 0.578 RESID 24 (C): CB 38.400 38.400 25.548 12.852 RESID 24 (C): H 9.188 9.188 8.108 1.080 RESID 25 (Q): N 120.500 120.500 118.532 1.968 RESID 25 (Q): CB 31.100 31.100 29.081 2.019 RESID 25 (Q): H 8.414 8.414 8.460 -0.046 RESID 26 (T): N 114.500 114.500 110.657 3.843 RESID 26 (T): HA 4.527 4.527 4.147 0.380 RESID 26 (T): H 8.084 8.084 7.869 0.215 RESID 27 (E): N 122.100 122.100 121.556 0.544 RESID 27 (E): HA 4.441 4.441 4.141 0.300 RESID 27 (E): H 7.705 7.705 8.088 -0.383 RESID 28 (R): N 109.500 109.500 114.586 -5.086 RESID 28 (R): HA 3.923 3.923 4.519 -0.596 RESID 28 (R): H 7.817 7.817 7.730 0.087 RESID 29 (F): N 117.700 117.700 121.812 -4.112 RESID 29 (F): HA 4.986 4.986 4.386 0.600 RESID 29 (F): H 7.945 7.945 8.752 -0.807 RESID 30 (S): N 113.100 113.100 123.344 -10.244 RESID 30 (S): HA 4.590 4.590 4.334 0.256 RESID 30 (S): H 8.660 8.660 7.619 1.041 RESID 31 (G): N 107.500 107.500 110.868 -3.368 RESID 31 (G): H 7.746 7.746 8.235 -0.489 RESID 32 (G): N 107.300 107.300 106.246 1.054 RESID 32 (G): H 7.985 7.985 8.050 -0.065 RESID 33 (R): N 115.400 115.400 120.598 -5.198 RESID 33 (R): HA 4.413 4.413 4.624 -0.211 RESID 33 (R): CB 32.800 32.800 34.485 -1.685 RESID 33 (R): H 8.935 8.935 8.516 0.419 RESID 34 (C): N 120.200 120.200 121.524 -1.324 RESID 34 (C): HA 5.435 5.435 5.619 -0.184 RESID 34 (C): CB 36.700 36.700 28.433 8.267 RESID 34 (C): H 8.831 8.831 8.802 0.029 RESID 35 (R): N 121.700 121.700 125.795 -4.095 RESID 35 (R): HA 4.690 4.690 4.408 0.282 RESID 35 (R): H 9.507 9.507 9.004 0.503 RESID 36 (G): N 109.200 109.200 113.103 -3.903 RESID 36 (G): H 8.466 8.466 8.806 -0.340 RESID 37 (F): N 121.700 121.700 119.937 1.763 RESID 37 (F): HA 4.421 4.421 4.076 0.345 RESID 37 (F): CB 38.600 38.600 38.790 -0.190 RESID 37 (F): H 8.530 8.530 8.556 -0.026 RESID 38 (R): N 118.500 118.500 112.926 5.574 RESID 38 (R): HA 3.795 3.795 3.982 -0.187 RESID 38 (R): H 8.023 8.023 8.183 -0.160 RESID 39 (R): N 117.500 117.500 116.832 0.668 RESID 39 (R): HA 4.162 4.162 4.238 -0.076 RESID 39 (R): H 8.222 8.222 7.646 0.576 RESID 40 (R): N 122.500 122.500 117.785 4.715 RESID 40 (R): HA 4.592 4.592 4.716 -0.124 RESID 40 (R): H 8.292 8.292 7.856 0.436 RESID 41 (C): N 120.100 120.100 124.560 -4.460 RESID 41 (C): HA 4.717 4.717 5.219 -0.502 RESID 41 (C): CB 35.200 35.200 26.304 8.896 RESID 41 (C): H 9.320 9.320 9.016 0.304 RESID 42 (F): N 130.000 130.000 127.506 2.494 RESID 42 (F): HA 4.485 4.485 4.923 -0.438 RESID 42 (F): CB 41.500 41.500 44.197 -2.697 RESID 42 (F): H 8.910 8.910 9.135 -0.225 RESID 43 (C): N 120.900 120.900 119.790 1.110 RESID 43 (C): HA 5.392 5.392 5.424 -0.032 RESID 43 (C): CB 36.200 36.200 30.028 6.172 RESID 43 (C): H 8.819 8.819 8.876 -0.057 RESID 44 (T): N 115.200 115.200 117.816 -2.616 RESID 44 (T): HA 5.029 5.029 5.336 -0.307 RESID 44 (T): H 8.420 8.420 8.868 -0.448 RESID 45 (T): N 116.900 116.900 117.592 -0.692 RESID 45 (T): HA 4.849 4.849 4.590 0.259 RESID 45 (T): H 8.538 8.538 8.886 -0.347 RESID 46 (H): N 121.800 121.800 121.838 -0.038 RESID 46 (H): HA 5.071 5.071 4.786 0.285 RESID 46 (H): CB 28.700 28.700 29.492 -0.792 RESID 46 (H): H 8.548 8.548 8.511 0.037 N HA C CA CB H RESID 3 (C): -0.638 0.306 ----- ----- 14.715 0.169 RESID 4 (E): -5.972 0.155 ----- ----- ----- -0.214 RESID 5 (S): -3.367 -0.167 ----- ----- ----- -0.402 RESID 6 (Q): 6.985 -0.715 ----- ----- ----- 0.552 RESID 7 (S): -1.356 -0.356 ----- ----- ----- -0.092 RESID 8 (H): 5.672 0.018 ----- ----- -0.442 2.141 RESID 9 (K): -0.419 0.189 ----- ----- ----- 0.642 RESID 10 (F): 0.885 -0.434 ----- ----- -1.426 0.694 RESID 11 (K): 2.973 0.569 ----- ----- 5.032 0.391 RESID 12 (G): -2.462 ----- ----- ----- ----- 0.240 RESID 13 (P): ----- -0.135 ----- ----- -0.613 ----- RESID 14 (C): 4.980 0.407 ----- ----- 8.105 0.247 RESID 15 (A): 0.068 0.262 ----- ----- ----- 0.139 RESID 16 (S): -0.296 0.254 ----- ----- ----- 0.056 RESID 17 (D): 0.249 0.072 ----- ----- -0.268 0.371 RESID 18 (H): -3.154 0.191 ----- ----- -2.119 0.671 RESID 19 (N): 1.134 0.106 ----- ----- -0.351 0.197 RESID 20 (C): -2.472 0.933 ----- ----- 10.366 -0.362 RESID 21 (A): -1.351 -0.216 ----- ----- ----- 0.468 RESID 22 (S): -2.457 -0.038 ----- ----- ----- 0.160 RESID 23 (V): 0.534 0.215 ----- ----- 0.300 -0.486 RESID 24 (C): 2.112 0.578 ----- ----- 12.852 1.080 RESID 25 (Q): 1.968 ----- ----- ----- 2.019 -0.046 RESID 26 (T): 3.843 0.380 ----- ----- ----- 0.215 RESID 27 (E): 0.544 0.300 ----- ----- ----- -0.383 RESID 28 (R): -5.086 -0.596 ----- ----- ----- 0.087 RESID 29 (F): -4.112 0.600 ----- ----- ----- -0.807 RESID 30 (S): -10.244 0.256 ----- ----- ----- 1.041 RESID 31 (G): -3.368 ----- ----- ----- ----- -0.489 RESID 32 (G): 1.054 ----- ----- ----- ----- -0.065 RESID 33 (R): -5.198 -0.211 ----- ----- -1.685 0.419 RESID 34 (C): -1.324 -0.184 ----- ----- 8.267 0.029 RESID 35 (R): -4.095 0.282 ----- ----- ----- 0.503 RESID 36 (G): -3.903 ----- ----- ----- ----- -0.340 RESID 37 (F): 1.763 0.345 ----- ----- -0.190 -0.026 RESID 38 (R): 5.574 -0.187 ----- ----- ----- -0.160 RESID 39 (R): 0.668 -0.076 ----- ----- ----- 0.576 RESID 40 (R): 4.715 -0.124 ----- ----- ----- 0.436 RESID 41 (C): -4.460 -0.502 ----- ----- 8.896 0.304 RESID 42 (F): 2.494 -0.438 ----- ----- -2.697 -0.225 RESID 43 (C): 1.110 -0.032 ----- ----- 6.172 -0.057 RESID 44 (T): -2.616 -0.307 ----- ----- ----- -0.448 RESID 45 (T): -0.692 0.259 ----- ----- ----- -0.347 RESID 46 (H): -0.038 0.285 ----- ----- -0.792 0.037 DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 44 Average Difference: 0.462 +/- 3.489 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 48 Average Difference: -0.094 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 6.277 ppm Count: 20 Average Difference: -3.307 +/- 5.474 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 44 Average Difference: -0.172 +/- 0.519 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 123.212 -4.512 RESID 2 (T): HA 4.847 4.847 4.850 -0.003 RESID 2 (T): H 8.842 8.842 8.317 0.525 RESID 3 (C): N 125.400 125.400 126.336 -0.936 RESID 3 (C): HA 4.965 4.965 4.797 0.168 RESID 3 (C): CB 41.700 41.700 29.669 12.031 RESID 3 (C): H 8.950 8.950 9.035 -0.085 RESID 4 (E): N 120.200 120.200 124.402 -4.202 RESID 4 (E): HA 5.570 5.570 5.530 0.040 RESID 4 (E): H 8.550 8.550 8.727 -0.177 RESID 5 (S): N 116.000 116.000 119.724 -3.724 RESID 5 (S): HA 4.660 4.660 4.789 -0.129 RESID 5 (S): H 8.748 8.748 8.889 -0.141 RESID 6 (Q): N 127.200 127.200 119.687 7.513 RESID 6 (Q): HA 3.358 3.358 4.051 -0.693 RESID 6 (Q): H 8.993 8.993 8.373 0.620 RESID 7 (S): N 119.400 119.400 118.520 0.880 RESID 7 (S): HA 4.291 4.291 4.671 -0.380 RESID 7 (S): H 8.165 8.165 8.595 -0.430 RESID 8 (H): N 128.400 128.400 127.717 0.683 RESID 8 (H): HA 4.808 4.808 4.542 0.266 RESID 8 (H): CB 29.100 29.100 30.201 -1.101 RESID 8 (H): H 10.500 10.500 8.649 1.851 RESID 9 (K): N 119.100 119.100 118.795 0.305 RESID 9 (K): HA 4.284 4.284 3.990 0.294 RESID 9 (K): H 8.401 8.401 8.206 0.195 RESID 10 (F): N 121.700 121.700 121.424 0.276 RESID 10 (F): HA 3.964 3.964 4.297 -0.333 RESID 10 (F): CB 39.000 39.000 39.597 -0.597 RESID 10 (F): H 8.324 8.324 7.500 0.824 RESID 11 (K): N 129.000 129.000 128.026 0.974 RESID 11 (K): HA 4.632 4.632 4.288 0.344 RESID 11 (K): CB 35.100 35.100 31.959 3.141 RESID 11 (K): H 7.905 7.905 7.707 0.198 RESID 12 (G): N 110.000 110.000 113.262 -3.262 RESID 12 (G): H 8.425 8.425 7.838 0.587 RESID 13 (P): HA 4.530 4.530 4.931 -0.401 RESID 13 (P): CB 31.900 31.900 32.333 -0.433 RESID 14 (C): N 125.200 125.200 119.700 5.500 RESID 14 (C): HA 4.728 4.728 4.393 0.335 RESID 14 (C): CB 33.100 33.100 24.642 8.458 RESID 14 (C): H 8.626 8.626 8.665 -0.039 RESID 15 (A): N 130.100 130.100 126.692 3.408 RESID 15 (A): HA 4.586 4.586 4.142 0.444 RESID 15 (A): H 8.735 8.735 8.497 0.238 RESID 16 (S): N 112.400 112.400 114.637 -2.237 RESID 16 (S): HA 4.812 4.812 4.769 0.043 RESID 16 (S): H 7.673 7.673 7.919 -0.246 RESID 17 (D): N 130.800 130.800 128.669 2.131 RESID 17 (D): HA 4.340 4.340 4.224 0.116 RESID 17 (D): CB 40.200 40.200 40.437 -0.237 RESID 17 (D): H 9.211 9.211 9.060 0.151 RESID 18 (H): N 117.100 117.100 119.561 -2.461 RESID 18 (H): HA 4.431 4.431 4.234 0.197 RESID 18 (H): CB 28.100 28.100 30.002 -1.902 RESID 18 (H): H 8.714 8.714 8.449 0.265 RESID 19 (N): N 119.300 119.300 118.287 1.013 RESID 19 (N): HA 4.590 4.590 4.529 0.061 RESID 19 (N): CB 38.200 38.200 38.458 -0.258 RESID 19 (N): H 8.001 8.001 8.447 -0.446 RESID 20 (C): N 117.500 117.500 119.736 -2.236 RESID 20 (C): HA 4.511 4.511 3.800 0.711 RESID 20 (C): CB 35.400 35.400 25.179 10.221 RESID 20 (C): H 7.646 7.646 8.139 -0.493 RESID 21 (A): N 121.700 121.700 122.807 -1.107 RESID 21 (A): HA 3.577 3.577 3.910 -0.333 RESID 21 (A): H 8.851 8.851 8.291 0.560 RESID 22 (S): N 112.200 112.200 114.345 -2.145 RESID 22 (S): HA 4.212 4.212 4.077 0.135 RESID 22 (S): H 8.040 8.040 7.913 0.127 RESID 23 (V): N 123.400 123.400 122.424 0.976 RESID 23 (V): HA 3.842 3.842 3.734 0.108 RESID 23 (V): CB 32.000 32.000 31.392 0.608 RESID 23 (V): H 7.940 7.940 8.564 -0.624 RESID 24 (C): N 121.400 121.400 120.643 0.757 RESID 24 (C): HA 4.714 4.714 3.997 0.717 RESID 24 (C): CB 38.400 38.400 25.692 12.708 RESID 24 (C): H 9.188 9.188 8.332 0.856 RESID 25 (Q): N 120.500 120.500 118.285 2.215 RESID 25 (Q): CB 31.100 31.100 28.606 2.494 RESID 25 (Q): H 8.414 8.414 8.426 -0.012 RESID 26 (T): N 114.500 114.500 108.879 5.621 RESID 26 (T): HA 4.527 4.527 4.144 0.383 RESID 26 (T): H 8.084 8.084 7.989 0.095 RESID 27 (E): N 122.100 122.100 122.085 0.015 RESID 27 (E): HA 4.441 4.441 4.158 0.283 RESID 27 (E): H 7.705 7.705 8.074 -0.369 RESID 28 (R): N 109.500 109.500 116.694 -7.194 RESID 28 (R): HA 3.923 3.923 4.220 -0.297 RESID 28 (R): H 7.817 7.817 7.871 -0.054 RESID 29 (F): N 117.700 117.700 120.619 -2.919 RESID 29 (F): HA 4.986 4.986 4.638 0.348 RESID 29 (F): H 7.945 7.945 8.614 -0.669 RESID 30 (S): N 113.100 113.100 116.818 -3.718 RESID 30 (S): HA 4.590 4.590 4.888 -0.298 RESID 30 (S): H 8.660 8.660 7.852 0.808 RESID 31 (G): N 107.500 107.500 111.284 -3.784 RESID 31 (G): H 7.746 7.746 8.580 -0.834 RESID 32 (G): N 107.300 107.300 110.556 -3.256 RESID 32 (G): H 7.985 7.985 8.098 -0.113 RESID 33 (R): N 115.400 115.400 121.005 -5.605 RESID 33 (R): HA 4.413 4.413 4.699 -0.286 RESID 33 (R): CB 32.800 32.800 34.903 -2.103 RESID 33 (R): H 8.935 8.935 8.941 -0.006 RESID 34 (C): N 120.200 120.200 118.512 1.688 RESID 34 (C): HA 5.435 5.435 5.403 0.032 RESID 34 (C): CB 36.700 36.700 28.127 8.573 RESID 34 (C): H 8.831 8.831 8.462 0.369 RESID 35 (R): N 121.700 121.700 125.258 -3.558 RESID 35 (R): HA 4.690 4.690 4.482 0.208 RESID 35 (R): H 9.507 9.507 9.150 0.357 RESID 36 (G): N 109.200 109.200 112.669 -3.469 RESID 36 (G): H 8.466 8.466 8.009 0.457 RESID 37 (F): N 121.700 121.700 119.903 1.797 RESID 37 (F): HA 4.421 4.421 4.448 -0.027 RESID 37 (F): CB 38.600 38.600 39.148 -0.548 RESID 37 (F): H 8.530 8.530 8.499 0.031 RESID 38 (R): N 118.500 118.500 118.375 0.125 RESID 38 (R): HA 3.795 3.795 4.398 -0.603 RESID 38 (R): H 8.023 8.023 8.009 0.014 RESID 39 (R): N 117.500 117.500 119.309 -1.809 RESID 39 (R): HA 4.162 4.162 3.832 0.330 RESID 39 (R): H 8.222 8.222 7.678 0.544 RESID 40 (R): N 122.500 122.500 120.016 2.484 RESID 40 (R): HA 4.592 4.592 4.560 0.032 RESID 40 (R): H 8.292 8.292 7.760 0.532 RESID 41 (C): N 120.100 120.100 124.806 -4.706 RESID 41 (C): HA 4.717 4.717 4.757 -0.040 RESID 41 (C): CB 35.200 35.200 25.812 9.388 RESID 41 (C): H 9.320 9.320 9.006 0.314 RESID 42 (F): N 130.000 130.000 124.854 5.146 RESID 42 (F): HA 4.485 4.485 4.957 -0.472 RESID 42 (F): CB 41.500 41.500 43.082 -1.582 RESID 42 (F): H 8.910 8.910 9.240 -0.330 RESID 43 (C): N 120.900 120.900 120.798 0.102 RESID 43 (C): HA 5.392 5.392 5.739 -0.347 RESID 43 (C): CB 36.200 36.200 31.581 4.619 RESID 43 (C): H 8.819 8.819 8.993 -0.174 RESID 44 (T): N 115.200 115.200 115.634 -0.434 RESID 44 (T): HA 5.029 5.029 5.427 -0.398 RESID 44 (T): H 8.420 8.420 9.039 -0.619 RESID 45 (T): N 116.900 116.900 117.613 -0.713 RESID 45 (T): HA 4.849 4.849 4.728 0.121 RESID 45 (T): H 8.538 8.538 9.010 -0.472 RESID 46 (H): N 121.800 121.800 119.992 1.808 RESID 46 (H): HA 5.071 5.071 5.203 -0.132 RESID 46 (H): CB 28.700 28.700 30.910 -2.210 RESID 46 (H): H 8.548 8.548 8.632 -0.083 N HA C CA CB H RESID 3 (C): -0.936 0.168 ----- ----- 12.031 -0.085 RESID 4 (E): -4.202 0.040 ----- ----- ----- -0.177 RESID 5 (S): -3.724 -0.129 ----- ----- ----- -0.141 RESID 6 (Q): 7.513 -0.693 ----- ----- ----- 0.620 RESID 7 (S): 0.880 -0.380 ----- ----- ----- -0.430 RESID 8 (H): 0.683 0.266 ----- ----- -1.101 1.851 RESID 9 (K): 0.305 0.294 ----- ----- ----- 0.195 RESID 10 (F): 0.276 -0.333 ----- ----- -0.597 0.824 RESID 11 (K): 0.974 0.344 ----- ----- 3.141 0.198 RESID 12 (G): -3.262 ----- ----- ----- ----- 0.587 RESID 13 (P): ----- -0.401 ----- ----- -0.433 ----- RESID 14 (C): 5.500 0.335 ----- ----- 8.458 -0.039 RESID 15 (A): 3.408 0.444 ----- ----- ----- 0.238 RESID 16 (S): -2.237 0.043 ----- ----- ----- -0.246 RESID 17 (D): 2.131 0.116 ----- ----- -0.237 0.151 RESID 18 (H): -2.461 0.197 ----- ----- -1.902 0.265 RESID 19 (N): 1.013 0.061 ----- ----- -0.258 -0.446 RESID 20 (C): -2.236 0.711 ----- ----- 10.221 -0.493 RESID 21 (A): -1.107 -0.333 ----- ----- ----- 0.560 RESID 22 (S): -2.145 0.135 ----- ----- ----- 0.127 RESID 23 (V): 0.976 0.108 ----- ----- 0.608 -0.624 RESID 24 (C): 0.757 0.717 ----- ----- 12.708 0.856 RESID 25 (Q): 2.215 ----- ----- ----- 2.494 -0.012 RESID 26 (T): 5.621 0.383 ----- ----- ----- 0.095 RESID 27 (E): 0.015 0.283 ----- ----- ----- -0.369 RESID 28 (R): -7.194 -0.297 ----- ----- ----- -0.054 RESID 29 (F): -2.919 0.348 ----- ----- ----- -0.669 RESID 30 (S): -3.718 -0.298 ----- ----- ----- 0.808 RESID 31 (G): -3.784 ----- ----- ----- ----- -0.834 RESID 32 (G): -3.256 ----- ----- ----- ----- -0.113 RESID 33 (R): -5.605 -0.286 ----- ----- -2.103 -0.006 RESID 34 (C): 1.688 0.032 ----- ----- 8.573 0.369 RESID 35 (R): -3.558 0.208 ----- ----- ----- 0.357 RESID 36 (G): -3.469 ----- ----- ----- ----- 0.457 RESID 37 (F): 1.797 -0.027 ----- ----- -0.548 0.031 RESID 38 (R): 0.125 -0.603 ----- ----- ----- 0.014 RESID 39 (R): -1.809 0.330 ----- ----- ----- 0.544 RESID 40 (R): 2.484 0.032 ----- ----- ----- 0.532 RESID 41 (C): -4.706 -0.040 ----- ----- 9.388 0.314 RESID 42 (F): 5.146 -0.472 ----- ----- -1.582 -0.330 RESID 43 (C): 0.102 -0.347 ----- ----- 4.619 -0.174 RESID 44 (T): -0.434 -0.398 ----- ----- ----- -0.619 RESID 45 (T): -0.713 0.121 ----- ----- ----- -0.472 RESID 46 (H): 1.808 -0.132 ----- ----- -2.210 -0.083 DATA CS_STAT_INFO N RMS: 3.208 ppm Count: 44 Average Difference: 0.513 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 48 Average Difference: -0.034 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.913 ppm Count: 20 Average Difference: -3.063 +/- 5.189 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 44 Average Difference: -0.093 +/- 0.506 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 118.643 0.057 RESID 2 (T): HA 4.847 4.847 4.839 0.008 RESID 2 (T): H 8.842 8.842 8.354 0.488 RESID 3 (C): N 125.400 125.400 125.847 -0.447 RESID 3 (C): HA 4.965 4.965 4.713 0.252 RESID 3 (C): CB 41.700 41.700 28.246 13.454 RESID 3 (C): H 8.950 8.950 9.157 -0.207 RESID 4 (E): N 120.200 120.200 126.724 -6.524 RESID 4 (E): HA 5.570 5.570 5.346 0.224 RESID 4 (E): H 8.550 8.550 8.858 -0.308 RESID 5 (S): N 116.000 116.000 120.873 -4.873 RESID 5 (S): HA 4.660 4.660 4.932 -0.272 RESID 5 (S): H 8.748 8.748 8.968 -0.220 RESID 6 (Q): N 127.200 127.200 119.923 7.277 RESID 6 (Q): HA 3.358 3.358 4.464 -1.106 RESID 6 (Q): H 8.993 8.993 8.408 0.585 RESID 7 (S): N 119.400 119.400 120.858 -1.458 RESID 7 (S): HA 4.291 4.291 4.690 -0.399 RESID 7 (S): H 8.165 8.165 8.449 -0.284 RESID 8 (H): N 128.400 128.400 124.546 3.854 RESID 8 (H): HA 4.808 4.808 4.570 0.238 RESID 8 (H): CB 29.100 29.100 30.247 -1.147 RESID 8 (H): H 10.500 10.500 8.593 1.907 RESID 9 (K): N 119.100 119.100 118.811 0.289 RESID 9 (K): HA 4.284 4.284 4.063 0.221 RESID 9 (K): H 8.401 8.401 8.247 0.154 RESID 10 (F): N 121.700 121.700 121.567 0.133 RESID 10 (F): HA 3.964 3.964 4.379 -0.415 RESID 10 (F): CB 39.000 39.000 39.606 -0.606 RESID 10 (F): H 8.324 8.324 7.592 0.732 RESID 11 (K): N 129.000 129.000 129.568 -0.568 RESID 11 (K): HA 4.632 4.632 4.279 0.353 RESID 11 (K): CB 35.100 35.100 32.447 2.653 RESID 11 (K): H 7.905 7.905 8.077 -0.172 RESID 12 (G): N 110.000 110.000 114.953 -4.953 RESID 12 (G): H 8.425 8.425 8.105 0.320 RESID 13 (P): HA 4.530 4.530 4.653 -0.123 RESID 13 (P): CB 31.900 31.900 32.685 -0.785 RESID 14 (C): N 125.200 125.200 119.898 5.302 RESID 14 (C): HA 4.728 4.728 4.113 0.615 RESID 14 (C): CB 33.100 33.100 24.591 8.509 RESID 14 (C): H 8.626 8.626 8.380 0.246 RESID 15 (A): N 130.100 130.100 127.595 2.505 RESID 15 (A): HA 4.586 4.586 4.175 0.411 RESID 15 (A): H 8.735 8.735 8.315 0.420 RESID 16 (S): N 112.400 112.400 112.529 -0.129 RESID 16 (S): HA 4.812 4.812 4.676 0.136 RESID 16 (S): H 7.673 7.673 7.927 -0.254 RESID 17 (D): N 130.800 130.800 130.522 0.278 RESID 17 (D): HA 4.340 4.340 4.319 0.021 RESID 17 (D): CB 40.200 40.200 40.881 -0.681 RESID 17 (D): H 9.211 9.211 8.980 0.231 RESID 18 (H): N 117.100 117.100 119.125 -2.025 RESID 18 (H): HA 4.431 4.431 4.299 0.132 RESID 18 (H): CB 28.100 28.100 30.112 -2.012 RESID 18 (H): H 8.714 8.714 7.848 0.866 RESID 19 (N): N 119.300 119.300 117.602 1.698 RESID 19 (N): HA 4.590 4.590 4.484 0.106 RESID 19 (N): CB 38.200 38.200 38.565 -0.365 RESID 19 (N): H 8.001 8.001 7.869 0.132 RESID 20 (C): N 117.500 117.500 119.717 -2.217 RESID 20 (C): HA 4.511 4.511 3.719 0.792 RESID 20 (C): CB 35.400 35.400 25.170 10.230 RESID 20 (C): H 7.646 7.646 8.103 -0.457 RESID 21 (A): N 121.700 121.700 122.983 -1.283 RESID 21 (A): HA 3.577 3.577 3.827 -0.250 RESID 21 (A): H 8.851 8.851 8.310 0.541 RESID 22 (S): N 112.200 112.200 114.627 -2.427 RESID 22 (S): HA 4.212 4.212 4.317 -0.105 RESID 22 (S): H 8.040 8.040 8.065 -0.025 RESID 23 (V): N 123.400 123.400 123.353 0.047 RESID 23 (V): HA 3.842 3.842 3.763 0.079 RESID 23 (V): CB 32.000 32.000 31.037 0.963 RESID 23 (V): H 7.940 7.940 8.190 -0.250 RESID 24 (C): N 121.400 121.400 118.874 2.526 RESID 24 (C): HA 4.714 4.714 4.068 0.646 RESID 24 (C): CB 38.400 38.400 25.543 12.857 RESID 24 (C): H 9.188 9.188 8.233 0.955 RESID 25 (Q): N 120.500 120.500 117.604 2.896 RESID 25 (Q): CB 31.100 31.100 28.832 2.268 RESID 25 (Q): H 8.414 8.414 8.163 0.251 RESID 26 (T): N 114.500 114.500 110.137 4.363 RESID 26 (T): HA 4.527 4.527 4.092 0.435 RESID 26 (T): H 8.084 8.084 7.927 0.157 RESID 27 (E): N 122.100 122.100 122.321 -0.221 RESID 27 (E): HA 4.441 4.441 4.143 0.298 RESID 27 (E): H 7.705 7.705 8.107 -0.402 RESID 28 (R): N 109.500 109.500 115.298 -5.798 RESID 28 (R): HA 3.923 3.923 4.216 -0.293 RESID 28 (R): H 7.817 7.817 7.675 0.142 RESID 29 (F): N 117.700 117.700 120.319 -2.619 RESID 29 (F): HA 4.986 4.986 4.464 0.522 RESID 29 (F): H 7.945 7.945 8.467 -0.522 RESID 30 (S): N 113.100 113.100 117.584 -4.484 RESID 30 (S): HA 4.590 4.590 4.778 -0.188 RESID 30 (S): H 8.660 8.660 7.965 0.695 RESID 31 (G): N 107.500 107.500 111.031 -3.531 RESID 31 (G): H 7.746 7.746 8.431 -0.685 RESID 32 (G): N 107.300 107.300 106.096 1.204 RESID 32 (G): H 7.985 7.985 8.172 -0.187 RESID 33 (R): N 115.400 115.400 118.637 -3.237 RESID 33 (R): HA 4.413 4.413 4.710 -0.297 RESID 33 (R): CB 32.800 32.800 33.254 -0.454 RESID 33 (R): H 8.935 8.935 8.961 -0.026 RESID 34 (C): N 120.200 120.200 121.891 -1.691 RESID 34 (C): HA 5.435 5.435 5.604 -0.169 RESID 34 (C): CB 36.700 36.700 27.299 9.401 RESID 34 (C): H 8.831 8.831 9.089 -0.258 RESID 35 (R): N 121.700 121.700 125.443 -3.743 RESID 35 (R): HA 4.690 4.690 4.646 0.044 RESID 35 (R): H 9.507 9.507 9.069 0.438 RESID 36 (G): N 109.200 109.200 111.206 -2.006 RESID 36 (G): H 8.466 8.466 7.901 0.565 RESID 37 (F): N 121.700 121.700 120.001 1.699 RESID 37 (F): HA 4.421 4.421 4.458 -0.037 RESID 37 (F): CB 38.600 38.600 39.173 -0.573 RESID 37 (F): H 8.530 8.530 8.245 0.285 RESID 38 (R): N 118.500 118.500 118.254 0.246 RESID 38 (R): HA 3.795 3.795 4.325 -0.530 RESID 38 (R): H 8.023 8.023 8.058 -0.035 RESID 39 (R): N 117.500 117.500 117.956 -0.456 RESID 39 (R): HA 4.162 4.162 3.950 0.212 RESID 39 (R): H 8.222 8.222 7.879 0.343 RESID 40 (R): N 122.500 122.500 120.373 2.127 RESID 40 (R): HA 4.592 4.592 4.508 0.084 RESID 40 (R): H 8.292 8.292 7.770 0.522 RESID 41 (C): N 120.100 120.100 123.621 -3.521 RESID 41 (C): HA 4.717 4.717 4.571 0.146 RESID 41 (C): CB 35.200 35.200 26.068 9.132 RESID 41 (C): H 9.320 9.320 8.884 0.436 RESID 42 (F): N 130.000 130.000 124.428 5.572 RESID 42 (F): HA 4.485 4.485 5.242 -0.757 RESID 42 (F): CB 41.500 41.500 43.532 -2.033 RESID 42 (F): H 8.910 8.910 9.361 -0.451 RESID 43 (C): N 120.900 120.900 121.013 -0.113 RESID 43 (C): HA 5.392 5.392 5.442 -0.050 RESID 43 (C): CB 36.200 36.200 29.381 6.819 RESID 43 (C): H 8.819 8.819 8.865 -0.046 RESID 44 (T): N 115.200 115.200 117.102 -1.902 RESID 44 (T): HA 5.029 5.029 5.401 -0.372 RESID 44 (T): H 8.420 8.420 8.894 -0.474 RESID 45 (T): N 116.900 116.900 118.188 -1.288 RESID 45 (T): HA 4.849 4.849 4.721 0.128 RESID 45 (T): H 8.538 8.538 8.752 -0.214 RESID 46 (H): N 121.800 121.800 119.626 2.174 RESID 46 (H): HA 5.071 5.071 4.987 0.084 RESID 46 (H): CB 28.700 28.700 29.392 -0.692 RESID 46 (H): H 8.548 8.548 8.650 -0.102 N HA C CA CB H RESID 3 (C): -0.447 0.252 ----- ----- 13.454 -0.207 RESID 4 (E): -6.524 0.224 ----- ----- ----- -0.308 RESID 5 (S): -4.873 -0.272 ----- ----- ----- -0.220 RESID 6 (Q): 7.277 -1.106 ----- ----- ----- 0.585 RESID 7 (S): -1.458 -0.399 ----- ----- ----- -0.284 RESID 8 (H): 3.854 0.238 ----- ----- -1.147 1.907 RESID 9 (K): 0.289 0.221 ----- ----- ----- 0.154 RESID 10 (F): 0.133 -0.415 ----- ----- -0.606 0.732 RESID 11 (K): -0.568 0.353 ----- ----- 2.653 -0.172 RESID 12 (G): -4.953 ----- ----- ----- ----- 0.320 RESID 13 (P): ----- -0.123 ----- ----- -0.785 ----- RESID 14 (C): 5.302 0.615 ----- ----- 8.509 0.246 RESID 15 (A): 2.505 0.411 ----- ----- ----- 0.420 RESID 16 (S): -0.129 0.136 ----- ----- ----- -0.254 RESID 17 (D): 0.278 0.021 ----- ----- -0.681 0.231 RESID 18 (H): -2.025 0.132 ----- ----- -2.012 0.866 RESID 19 (N): 1.698 0.106 ----- ----- -0.365 0.132 RESID 20 (C): -2.217 0.792 ----- ----- 10.230 -0.457 RESID 21 (A): -1.283 -0.250 ----- ----- ----- 0.541 RESID 22 (S): -2.427 -0.105 ----- ----- ----- -0.025 RESID 23 (V): 0.047 0.079 ----- ----- 0.963 -0.250 RESID 24 (C): 2.526 0.646 ----- ----- 12.857 0.955 RESID 25 (Q): 2.896 ----- ----- ----- 2.268 0.251 RESID 26 (T): 4.363 0.435 ----- ----- ----- 0.157 RESID 27 (E): -0.221 0.298 ----- ----- ----- -0.402 RESID 28 (R): -5.798 -0.293 ----- ----- ----- 0.142 RESID 29 (F): -2.619 0.522 ----- ----- ----- -0.522 RESID 30 (S): -4.484 -0.188 ----- ----- ----- 0.695 RESID 31 (G): -3.531 ----- ----- ----- ----- -0.685 RESID 32 (G): 1.204 ----- ----- ----- ----- -0.187 RESID 33 (R): -3.237 -0.297 ----- ----- -0.454 -0.026 RESID 34 (C): -1.691 -0.169 ----- ----- 9.401 -0.258 RESID 35 (R): -3.743 0.044 ----- ----- ----- 0.438 RESID 36 (G): -2.006 ----- ----- ----- ----- 0.565 RESID 37 (F): 1.699 -0.037 ----- ----- -0.573 0.285 RESID 38 (R): 0.246 -0.530 ----- ----- ----- -0.035 RESID 39 (R): -0.456 0.212 ----- ----- ----- 0.343 RESID 40 (R): 2.127 0.084 ----- ----- ----- 0.522 RESID 41 (C): -3.521 0.146 ----- ----- 9.132 0.436 RESID 42 (F): 5.572 -0.757 ----- ----- -2.033 -0.451 RESID 43 (C): -0.113 -0.050 ----- ----- 6.819 -0.046 RESID 44 (T): -1.902 -0.372 ----- ----- ----- -0.474 RESID 45 (T): -1.288 0.128 ----- ----- ----- -0.214 RESID 46 (H): 2.174 0.084 ----- ----- -0.692 -0.102 DATA CS_STAT_INFO N RMS: 3.075 ppm Count: 44 Average Difference: 0.392 +/- 3.086 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 48 Average Difference: -0.043 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 6.192 ppm Count: 20 Average Difference: -3.347 +/- 5.345 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 44 Average Difference: -0.133 +/- 0.488 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 118.965 -0.265 RESID 2 (T): HA 4.847 4.847 5.008 -0.161 RESID 2 (T): H 8.842 8.842 8.237 0.605 RESID 3 (C): N 125.400 125.400 123.722 1.678 RESID 3 (C): HA 4.965 4.965 4.819 0.146 RESID 3 (C): CB 41.700 41.700 29.646 12.054 RESID 3 (C): H 8.950 8.950 9.189 -0.239 RESID 4 (E): N 120.200 120.200 125.102 -4.902 RESID 4 (E): HA 5.570 5.570 5.612 -0.042 RESID 4 (E): H 8.550 8.550 8.650 -0.100 RESID 5 (S): N 116.000 116.000 118.456 -2.456 RESID 5 (S): HA 4.660 4.660 4.907 -0.247 RESID 5 (S): H 8.748 8.748 8.981 -0.233 RESID 6 (Q): N 127.200 127.200 120.378 6.822 RESID 6 (Q): HA 3.358 3.358 4.547 -1.189 RESID 6 (Q): H 8.993 8.993 8.450 0.543 RESID 7 (S): N 119.400 119.400 120.560 -1.160 RESID 7 (S): HA 4.291 4.291 4.715 -0.424 RESID 7 (S): H 8.165 8.165 8.437 -0.272 RESID 8 (H): N 128.400 128.400 126.378 2.022 RESID 8 (H): HA 4.808 4.808 4.705 0.103 RESID 8 (H): CB 29.100 29.100 30.067 -0.966 RESID 8 (H): H 10.500 10.500 8.998 1.502 RESID 9 (K): N 119.100 119.100 118.599 0.501 RESID 9 (K): HA 4.284 4.284 4.111 0.173 RESID 9 (K): H 8.401 8.401 7.565 0.836 RESID 10 (F): N 121.700 121.700 119.688 2.012 RESID 10 (F): HA 3.964 3.964 4.405 -0.441 RESID 10 (F): CB 39.000 39.000 40.353 -1.353 RESID 10 (F): H 8.324 8.324 7.811 0.513 RESID 11 (K): N 129.000 129.000 123.293 5.707 RESID 11 (K): HA 4.632 4.632 4.022 0.610 RESID 11 (K): CB 35.100 35.100 29.533 5.567 RESID 11 (K): H 7.905 7.905 7.182 0.723 RESID 12 (G): N 110.000 110.000 108.686 1.314 RESID 12 (G): H 8.425 8.425 7.626 0.799 RESID 13 (P): HA 4.530 4.530 4.348 0.182 RESID 13 (P): CB 31.900 31.900 30.754 1.146 RESID 14 (C): N 125.200 125.200 125.323 -0.123 RESID 14 (C): HA 4.728 4.728 4.502 0.226 RESID 14 (C): CB 33.100 33.100 27.381 5.719 RESID 14 (C): H 8.626 8.626 8.527 0.099 RESID 15 (A): N 130.100 130.100 130.453 -0.353 RESID 15 (A): HA 4.586 4.586 4.232 0.354 RESID 15 (A): H 8.735 8.735 8.632 0.103 RESID 16 (S): N 112.400 112.400 113.396 -0.996 RESID 16 (S): HA 4.812 4.812 4.692 0.120 RESID 16 (S): H 7.673 7.673 7.906 -0.233 RESID 17 (D): N 130.800 130.800 128.615 2.185 RESID 17 (D): HA 4.340 4.340 4.196 0.144 RESID 17 (D): CB 40.200 40.200 41.060 -0.860 RESID 17 (D): H 9.211 9.211 9.039 0.172 RESID 18 (H): N 117.100 117.100 117.461 -0.361 RESID 18 (H): HA 4.431 4.431 4.178 0.254 RESID 18 (H): CB 28.100 28.100 29.905 -1.805 RESID 18 (H): H 8.714 8.714 8.551 0.163 RESID 19 (N): N 119.300 119.300 117.799 1.501 RESID 19 (N): HA 4.590 4.590 4.583 0.007 RESID 19 (N): CB 38.200 38.200 37.939 0.261 RESID 19 (N): H 8.001 8.001 7.646 0.355 RESID 20 (C): N 117.500 117.500 119.810 -2.310 RESID 20 (C): HA 4.511 4.511 3.494 1.017 RESID 20 (C): CB 35.400 35.400 25.005 10.395 RESID 20 (C): H 7.646 7.646 7.999 -0.353 RESID 21 (A): N 121.700 121.700 123.064 -1.364 RESID 21 (A): HA 3.577 3.577 3.783 -0.206 RESID 21 (A): H 8.851 8.851 8.508 0.343 RESID 22 (S): N 112.200 112.200 114.499 -2.299 RESID 22 (S): HA 4.212 4.212 4.104 0.108 RESID 22 (S): H 8.040 8.040 8.013 0.027 RESID 23 (V): N 123.400 123.400 122.759 0.641 RESID 23 (V): HA 3.842 3.842 3.716 0.126 RESID 23 (V): CB 32.000 32.000 30.876 1.124 RESID 23 (V): H 7.940 7.940 8.223 -0.283 RESID 24 (C): N 121.400 121.400 119.305 2.095 RESID 24 (C): HA 4.714 4.714 4.127 0.587 RESID 24 (C): CB 38.400 38.400 25.681 12.719 RESID 24 (C): H 9.188 9.188 8.087 1.101 RESID 25 (Q): N 120.500 120.500 117.799 2.701 RESID 25 (Q): CB 31.100 31.100 29.066 2.034 RESID 25 (Q): H 8.414 8.414 8.346 0.068 RESID 26 (T): N 114.500 114.500 112.074 2.426 RESID 26 (T): HA 4.527 4.527 4.158 0.369 RESID 26 (T): H 8.084 8.084 7.960 0.124 RESID 27 (E): N 122.100 122.100 122.438 -0.338 RESID 27 (E): HA 4.441 4.441 4.112 0.329 RESID 27 (E): H 7.705 7.705 8.127 -0.422 RESID 28 (R): N 109.500 109.500 115.014 -5.514 RESID 28 (R): HA 3.923 3.923 4.542 -0.619 RESID 28 (R): H 7.817 7.817 7.629 0.188 RESID 29 (F): N 117.700 117.700 122.842 -5.142 RESID 29 (F): HA 4.986 4.986 4.511 0.475 RESID 29 (F): H 7.945 7.945 8.771 -0.826 RESID 30 (S): N 113.100 113.100 122.120 -9.020 RESID 30 (S): HA 4.590 4.590 4.518 0.072 RESID 30 (S): H 8.660 8.660 7.676 0.984 RESID 31 (G): N 107.500 107.500 110.286 -2.786 RESID 31 (G): H 7.746 7.746 8.215 -0.469 RESID 32 (G): N 107.300 107.300 108.662 -1.362 RESID 32 (G): H 7.985 7.985 8.269 -0.284 RESID 33 (R): N 115.400 115.400 121.782 -6.382 RESID 33 (R): HA 4.413 4.413 4.942 -0.529 RESID 33 (R): CB 32.800 32.800 34.884 -2.084 RESID 33 (R): H 8.935 8.935 8.601 0.334 RESID 34 (C): N 120.200 120.200 123.664 -3.464 RESID 34 (C): HA 5.435 5.435 5.589 -0.154 RESID 34 (C): CB 36.700 36.700 26.477 10.223 RESID 34 (C): H 8.831 8.831 8.813 0.018 RESID 35 (R): N 121.700 121.700 125.643 -3.943 RESID 35 (R): HA 4.690 4.690 4.601 0.089 RESID 35 (R): H 9.507 9.507 9.194 0.313 RESID 36 (G): N 109.200 109.200 111.311 -2.111 RESID 36 (G): H 8.466 8.466 8.112 0.354 RESID 37 (F): N 121.700 121.700 120.272 1.428 RESID 37 (F): HA 4.421 4.421 4.278 0.143 RESID 37 (F): CB 38.600 38.600 38.910 -0.310 RESID 37 (F): H 8.530 8.530 8.156 0.374 RESID 38 (R): N 118.500 118.500 119.110 -0.610 RESID 38 (R): HA 3.795 3.795 4.261 -0.466 RESID 38 (R): H 8.023 8.023 8.262 -0.239 RESID 39 (R): N 117.500 117.500 114.726 2.774 RESID 39 (R): HA 4.162 4.162 3.883 0.279 RESID 39 (R): H 8.222 8.222 8.156 0.066 RESID 40 (R): N 122.500 122.500 119.530 2.970 RESID 40 (R): HA 4.592 4.592 4.388 0.204 RESID 40 (R): H 8.292 8.292 7.994 0.298 RESID 41 (C): N 120.100 120.100 123.742 -3.642 RESID 41 (C): HA 4.717 4.717 4.948 -0.231 RESID 41 (C): CB 35.200 35.200 26.738 8.462 RESID 41 (C): H 9.320 9.320 8.770 0.550 RESID 42 (F): N 130.000 130.000 125.062 4.938 RESID 42 (F): HA 4.485 4.485 5.330 -0.845 RESID 42 (F): CB 41.500 41.500 43.472 -1.972 RESID 42 (F): H 8.910 8.910 9.390 -0.480 RESID 43 (C): N 120.900 120.900 121.903 -1.003 RESID 43 (C): HA 5.392 5.392 5.533 -0.141 RESID 43 (C): CB 36.200 36.200 30.102 6.098 RESID 43 (C): H 8.819 8.819 9.060 -0.241 RESID 44 (T): N 115.200 115.200 118.471 -3.271 RESID 44 (T): HA 5.029 5.029 5.268 -0.239 RESID 44 (T): H 8.420 8.420 9.060 -0.640 RESID 45 (T): N 116.900 116.900 118.285 -1.385 RESID 45 (T): HA 4.849 4.849 4.634 0.215 RESID 45 (T): H 8.538 8.538 8.972 -0.434 RESID 46 (H): N 121.800 121.800 121.631 0.169 RESID 46 (H): HA 5.071 5.071 4.965 0.106 RESID 46 (H): CB 28.700 28.700 30.145 -1.445 RESID 46 (H): H 8.548 8.548 8.767 -0.219 N HA C CA CB H RESID 3 (C): 1.678 0.146 ----- ----- 12.054 -0.239 RESID 4 (E): -4.902 -0.042 ----- ----- ----- -0.100 RESID 5 (S): -2.456 -0.247 ----- ----- ----- -0.233 RESID 6 (Q): 6.822 -1.189 ----- ----- ----- 0.543 RESID 7 (S): -1.160 -0.424 ----- ----- ----- -0.272 RESID 8 (H): 2.022 0.103 ----- ----- -0.966 1.502 RESID 9 (K): 0.501 0.173 ----- ----- ----- 0.836 RESID 10 (F): 2.012 -0.441 ----- ----- -1.353 0.513 RESID 11 (K): 5.707 0.610 ----- ----- 5.567 0.723 RESID 12 (G): 1.314 ----- ----- ----- ----- 0.799 RESID 13 (P): ----- 0.182 ----- ----- 1.146 ----- RESID 14 (C): -0.123 0.226 ----- ----- 5.719 0.099 RESID 15 (A): -0.353 0.354 ----- ----- ----- 0.103 RESID 16 (S): -0.996 0.120 ----- ----- ----- -0.233 RESID 17 (D): 2.185 0.144 ----- ----- -0.860 0.172 RESID 18 (H): -0.361 0.254 ----- ----- -1.805 0.163 RESID 19 (N): 1.501 0.007 ----- ----- 0.261 0.355 RESID 20 (C): -2.310 1.017 ----- ----- 10.395 -0.353 RESID 21 (A): -1.364 -0.206 ----- ----- ----- 0.343 RESID 22 (S): -2.299 0.108 ----- ----- ----- 0.027 RESID 23 (V): 0.641 0.126 ----- ----- 1.124 -0.283 RESID 24 (C): 2.095 0.587 ----- ----- 12.719 1.101 RESID 25 (Q): 2.701 ----- ----- ----- 2.034 0.068 RESID 26 (T): 2.426 0.369 ----- ----- ----- 0.124 RESID 27 (E): -0.338 0.329 ----- ----- ----- -0.422 RESID 28 (R): -5.514 -0.619 ----- ----- ----- 0.188 RESID 29 (F): -5.142 0.475 ----- ----- ----- -0.826 RESID 30 (S): -9.020 0.072 ----- ----- ----- 0.984 RESID 31 (G): -2.786 ----- ----- ----- ----- -0.469 RESID 32 (G): -1.362 ----- ----- ----- ----- -0.284 RESID 33 (R): -6.382 -0.529 ----- ----- -2.084 0.334 RESID 34 (C): -3.464 -0.154 ----- ----- 10.223 0.018 RESID 35 (R): -3.943 0.089 ----- ----- ----- 0.313 RESID 36 (G): -2.111 ----- ----- ----- ----- 0.354 RESID 37 (F): 1.428 0.143 ----- ----- -0.310 0.374 RESID 38 (R): -0.610 -0.466 ----- ----- ----- -0.239 RESID 39 (R): 2.774 0.279 ----- ----- ----- 0.066 RESID 40 (R): 2.970 0.204 ----- ----- ----- 0.298 RESID 41 (C): -3.642 -0.231 ----- ----- 8.462 0.550 RESID 42 (F): 4.938 -0.845 ----- ----- -1.972 -0.480 RESID 43 (C): -1.003 -0.141 ----- ----- 6.098 -0.241 RESID 44 (T): -3.271 -0.239 ----- ----- ----- -0.640 RESID 45 (T): -1.385 0.215 ----- ----- ----- -0.434 RESID 46 (H): 0.169 0.106 ----- ----- -1.445 -0.219 DATA CS_STAT_INFO N RMS: 3.209 ppm Count: 44 Average Difference: 0.515 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 48 Average Difference: -0.064 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.984 ppm Count: 20 Average Difference: -3.250 +/- 5.154 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 44 Average Difference: -0.127 +/- 0.491 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 119.358 -0.658 RESID 2 (T): HA 4.847 4.847 4.877 -0.030 RESID 2 (T): H 8.842 8.842 8.223 0.619 RESID 3 (C): N 125.400 125.400 123.274 2.126 RESID 3 (C): HA 4.965 4.965 4.862 0.103 RESID 3 (C): CB 41.700 41.700 29.714 11.986 RESID 3 (C): H 8.950 8.950 9.158 -0.208 RESID 4 (E): N 120.200 120.200 122.356 -2.156 RESID 4 (E): HA 5.570 5.570 5.495 0.075 RESID 4 (E): H 8.550 8.550 8.553 -0.003 RESID 5 (S): N 116.000 116.000 114.141 1.859 RESID 5 (S): HA 4.660 4.660 4.724 -0.064 RESID 5 (S): H 8.748 8.748 8.693 0.055 RESID 6 (Q): N 127.200 127.200 121.994 5.206 RESID 6 (Q): HA 3.358 3.358 4.552 -1.194 RESID 6 (Q): H 8.993 8.993 8.610 0.383 RESID 7 (S): N 119.400 119.400 123.202 -3.802 RESID 7 (S): HA 4.291 4.291 4.745 -0.454 RESID 7 (S): H 8.165 8.165 8.815 -0.650 RESID 8 (H): N 128.400 128.400 125.486 2.914 RESID 8 (H): HA 4.808 4.808 4.646 0.162 RESID 8 (H): CB 29.100 29.100 30.300 -1.200 RESID 8 (H): H 10.500 10.500 8.667 1.833 RESID 9 (K): N 119.100 119.100 119.210 -0.110 RESID 9 (K): HA 4.284 4.284 4.005 0.279 RESID 9 (K): H 8.401 8.401 8.174 0.227 RESID 10 (F): N 121.700 121.700 120.155 1.545 RESID 10 (F): HA 3.964 3.964 4.414 -0.450 RESID 10 (F): CB 39.000 39.000 39.123 -0.123 RESID 10 (F): H 8.324 8.324 7.919 0.405 RESID 11 (K): N 129.000 129.000 128.343 0.657 RESID 11 (K): HA 4.632 4.632 4.157 0.475 RESID 11 (K): CB 35.100 35.100 32.138 2.962 RESID 11 (K): H 7.905 7.905 7.946 -0.041 RESID 12 (G): N 110.000 110.000 113.175 -3.175 RESID 12 (G): H 8.425 8.425 8.054 0.371 RESID 13 (P): HA 4.530 4.530 4.501 0.029 RESID 13 (P): CB 31.900 31.900 32.292 -0.392 RESID 14 (C): N 125.200 125.200 123.644 1.556 RESID 14 (C): HA 4.728 4.728 4.194 0.534 RESID 14 (C): CB 33.100 33.100 25.663 7.437 RESID 14 (C): H 8.626 8.626 8.493 0.133 RESID 15 (A): N 130.100 130.100 130.802 -0.702 RESID 15 (A): HA 4.586 4.586 4.173 0.413 RESID 15 (A): H 8.735 8.735 8.340 0.395 RESID 16 (S): N 112.400 112.400 111.837 0.563 RESID 16 (S): HA 4.812 4.812 4.604 0.208 RESID 16 (S): H 7.673 7.673 7.718 -0.045 RESID 17 (D): N 130.800 130.800 125.786 5.014 RESID 17 (D): HA 4.340 4.340 4.217 0.123 RESID 17 (D): CB 40.200 40.200 40.717 -0.517 RESID 17 (D): H 9.211 9.211 8.929 0.282 RESID 18 (H): N 117.100 117.100 117.586 -0.486 RESID 18 (H): HA 4.431 4.431 4.151 0.280 RESID 18 (H): CB 28.100 28.100 29.904 -1.804 RESID 18 (H): H 8.714 8.714 8.462 0.252 RESID 19 (N): N 119.300 119.300 117.303 1.997 RESID 19 (N): HA 4.590 4.590 4.586 0.004 RESID 19 (N): CB 38.200 38.200 37.848 0.352 RESID 19 (N): H 8.001 8.001 7.635 0.366 RESID 20 (C): N 117.500 117.500 119.914 -2.414 RESID 20 (C): HA 4.511 4.511 4.104 0.407 RESID 20 (C): CB 35.400 35.400 25.242 10.158 RESID 20 (C): H 7.646 7.646 8.020 -0.374 RESID 21 (A): N 121.700 121.700 122.829 -1.129 RESID 21 (A): HA 3.577 3.577 3.884 -0.307 RESID 21 (A): H 8.851 8.851 8.580 0.271 RESID 22 (S): N 112.200 112.200 114.819 -2.619 RESID 22 (S): HA 4.212 4.212 4.089 0.123 RESID 22 (S): H 8.040 8.040 7.857 0.183 RESID 23 (V): N 123.400 123.400 122.422 0.978 RESID 23 (V): HA 3.842 3.842 3.770 0.072 RESID 23 (V): CB 32.000 32.000 31.528 0.472 RESID 23 (V): H 7.940 7.940 8.244 -0.304 RESID 24 (C): N 121.400 121.400 120.039 1.361 RESID 24 (C): HA 4.714 4.714 4.014 0.700 RESID 24 (C): CB 38.400 38.400 25.665 12.735 RESID 24 (C): H 9.188 9.188 8.272 0.916 RESID 25 (Q): N 120.500 120.500 117.984 2.516 RESID 25 (Q): CB 31.100 31.100 29.022 2.078 RESID 25 (Q): H 8.414 8.414 8.324 0.090 RESID 26 (T): N 114.500 114.500 110.498 4.002 RESID 26 (T): HA 4.527 4.527 4.134 0.393 RESID 26 (T): H 8.084 8.084 7.906 0.178 RESID 27 (E): N 122.100 122.100 122.346 -0.246 RESID 27 (E): HA 4.441 4.441 4.211 0.230 RESID 27 (E): H 7.705 7.705 8.120 -0.415 RESID 28 (R): N 109.500 109.500 115.871 -6.371 RESID 28 (R): HA 3.923 3.923 4.589 -0.666 RESID 28 (R): H 7.817 7.817 8.026 -0.209 RESID 29 (F): N 117.700 117.700 122.324 -4.624 RESID 29 (F): HA 4.986 4.986 4.444 0.542 RESID 29 (F): H 7.945 7.945 8.769 -0.824 RESID 30 (S): N 113.100 113.100 121.725 -8.625 RESID 30 (S): HA 4.590 4.590 4.677 -0.087 RESID 30 (S): H 8.660 8.660 7.631 1.029 RESID 31 (G): N 107.500 107.500 110.203 -2.703 RESID 31 (G): H 7.746 7.746 8.258 -0.512 RESID 32 (G): N 107.300 107.300 108.290 -0.990 RESID 32 (G): H 7.985 7.985 8.145 -0.160 RESID 33 (R): N 115.400 115.400 121.136 -5.736 RESID 33 (R): HA 4.413 4.413 4.768 -0.355 RESID 33 (R): CB 32.800 32.800 34.738 -1.938 RESID 33 (R): H 8.935 8.935 8.632 0.303 RESID 34 (C): N 120.200 120.200 123.147 -2.947 RESID 34 (C): HA 5.435 5.435 4.801 0.634 RESID 34 (C): CB 36.700 36.700 27.758 8.942 RESID 34 (C): H 8.831 8.831 8.734 0.097 RESID 35 (R): N 121.700 121.700 126.939 -5.239 RESID 35 (R): HA 4.690 4.690 4.698 -0.008 RESID 35 (R): H 9.507 9.507 8.902 0.605 RESID 36 (G): N 109.200 109.200 107.695 1.505 RESID 36 (G): H 8.466 8.466 8.790 -0.324 RESID 37 (F): N 121.700 121.700 117.891 3.809 RESID 37 (F): HA 4.421 4.421 4.071 0.350 RESID 37 (F): CB 38.600 38.600 38.602 -0.002 RESID 37 (F): H 8.530 8.530 8.458 0.072 RESID 38 (R): N 118.500 118.500 113.157 5.343 RESID 38 (R): HA 3.795 3.795 3.761 0.034 RESID 38 (R): H 8.023 8.023 8.476 -0.453 RESID 39 (R): N 117.500 117.500 115.636 1.864 RESID 39 (R): HA 4.162 4.162 4.546 -0.384 RESID 39 (R): H 8.222 8.222 7.752 0.470 RESID 40 (R): N 122.500 122.500 121.796 0.704 RESID 40 (R): HA 4.592 4.592 4.561 0.031 RESID 40 (R): H 8.292 8.292 8.216 0.076 RESID 41 (C): N 120.100 120.100 125.228 -5.128 RESID 41 (C): HA 4.717 4.717 5.007 -0.290 RESID 41 (C): CB 35.200 35.200 27.675 7.525 RESID 41 (C): H 9.320 9.320 8.923 0.397 RESID 42 (F): N 130.000 130.000 126.581 3.419 RESID 42 (F): HA 4.485 4.485 5.357 -0.872 RESID 42 (F): CB 41.500 41.500 43.350 -1.850 RESID 42 (F): H 8.910 8.910 9.193 -0.283 RESID 43 (C): N 120.900 120.900 118.737 2.163 RESID 43 (C): HA 5.392 5.392 5.781 -0.389 RESID 43 (C): CB 36.200 36.200 32.169 4.031 RESID 43 (C): H 8.819 8.819 9.102 -0.283 RESID 44 (T): N 115.200 115.200 115.242 -0.042 RESID 44 (T): HA 5.029 5.029 5.370 -0.341 RESID 44 (T): H 8.420 8.420 9.079 -0.659 RESID 45 (T): N 116.900 116.900 118.693 -1.793 RESID 45 (T): HA 4.849 4.849 4.802 0.047 RESID 45 (T): H 8.538 8.538 9.087 -0.549 RESID 46 (H): N 121.800 121.800 124.414 -2.614 RESID 46 (H): HA 5.071 5.071 4.928 0.143 RESID 46 (H): CB 28.700 28.700 30.108 -1.408 RESID 46 (H): H 8.548 8.548 8.927 -0.379 N HA C CA CB H RESID 3 (C): 2.126 0.103 ----- ----- 11.986 -0.208 RESID 4 (E): -2.156 0.075 ----- ----- ----- -0.003 RESID 5 (S): 1.859 -0.064 ----- ----- ----- 0.055 RESID 6 (Q): 5.206 -1.194 ----- ----- ----- 0.383 RESID 7 (S): -3.802 -0.454 ----- ----- ----- -0.650 RESID 8 (H): 2.914 0.162 ----- ----- -1.200 1.833 RESID 9 (K): -0.110 0.279 ----- ----- ----- 0.227 RESID 10 (F): 1.545 -0.450 ----- ----- -0.123 0.405 RESID 11 (K): 0.657 0.475 ----- ----- 2.962 -0.041 RESID 12 (G): -3.175 ----- ----- ----- ----- 0.371 RESID 13 (P): ----- 0.029 ----- ----- -0.392 ----- RESID 14 (C): 1.556 0.534 ----- ----- 7.437 0.133 RESID 15 (A): -0.702 0.413 ----- ----- ----- 0.395 RESID 16 (S): 0.563 0.208 ----- ----- ----- -0.045 RESID 17 (D): 5.014 0.123 ----- ----- -0.517 0.282 RESID 18 (H): -0.486 0.280 ----- ----- -1.804 0.252 RESID 19 (N): 1.997 0.004 ----- ----- 0.352 0.366 RESID 20 (C): -2.414 0.407 ----- ----- 10.158 -0.374 RESID 21 (A): -1.129 -0.307 ----- ----- ----- 0.271 RESID 22 (S): -2.619 0.123 ----- ----- ----- 0.183 RESID 23 (V): 0.978 0.072 ----- ----- 0.472 -0.304 RESID 24 (C): 1.361 0.700 ----- ----- 12.735 0.916 RESID 25 (Q): 2.516 ----- ----- ----- 2.078 0.090 RESID 26 (T): 4.002 0.393 ----- ----- ----- 0.178 RESID 27 (E): -0.246 0.230 ----- ----- ----- -0.415 RESID 28 (R): -6.371 -0.666 ----- ----- ----- -0.209 RESID 29 (F): -4.624 0.542 ----- ----- ----- -0.824 RESID 30 (S): -8.625 -0.087 ----- ----- ----- 1.029 RESID 31 (G): -2.703 ----- ----- ----- ----- -0.512 RESID 32 (G): -0.990 ----- ----- ----- ----- -0.160 RESID 33 (R): -5.736 -0.355 ----- ----- -1.938 0.303 RESID 34 (C): -2.947 0.634 ----- ----- 8.942 0.097 RESID 35 (R): -5.239 -0.008 ----- ----- ----- 0.605 RESID 36 (G): 1.505 ----- ----- ----- ----- -0.324 RESID 37 (F): 3.809 0.350 ----- ----- -0.002 0.072 RESID 38 (R): 5.343 0.034 ----- ----- ----- -0.453 RESID 39 (R): 1.864 -0.384 ----- ----- ----- 0.470 RESID 40 (R): 0.704 0.031 ----- ----- ----- 0.076 RESID 41 (C): -5.128 -0.290 ----- ----- 7.525 0.397 RESID 42 (F): 3.419 -0.872 ----- ----- -1.850 -0.283 RESID 43 (C): 2.163 -0.389 ----- ----- 4.031 -0.283 RESID 44 (T): -0.042 -0.341 ----- ----- ----- -0.659 RESID 45 (T): -1.793 0.047 ----- ----- ----- -0.549 RESID 46 (H): -2.614 0.143 ----- ----- -1.408 -0.379 DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 44 Average Difference: 0.300 +/- 3.269 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 48 Average Difference: -0.048 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.678 ppm Count: 20 Average Difference: -2.972 +/- 4.964 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 44 Average Difference: -0.076 +/- 0.496 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 117.251 1.449 RESID 2 (T): HA 4.847 4.847 4.653 0.194 RESID 2 (T): H 8.842 8.842 8.348 0.494 RESID 3 (C): N 125.400 125.400 125.922 -0.522 RESID 3 (C): HA 4.965 4.965 4.729 0.236 RESID 3 (C): CB 41.700 41.700 27.709 13.991 RESID 3 (C): H 8.950 8.950 8.858 0.092 RESID 4 (E): N 120.200 120.200 125.880 -5.680 RESID 4 (E): HA 5.570 5.570 5.459 0.111 RESID 4 (E): H 8.550 8.550 8.841 -0.291 RESID 5 (S): N 116.000 116.000 119.310 -3.310 RESID 5 (S): HA 4.660 4.660 4.801 -0.141 RESID 5 (S): H 8.748 8.748 9.027 -0.279 RESID 6 (Q): N 127.200 127.200 119.393 7.807 RESID 6 (Q): HA 3.358 3.358 4.251 -0.893 RESID 6 (Q): H 8.993 8.993 8.326 0.667 RESID 7 (S): N 119.400 119.400 119.179 0.221 RESID 7 (S): HA 4.291 4.291 4.662 -0.371 RESID 7 (S): H 8.165 8.165 8.265 -0.100 RESID 8 (H): N 128.400 128.400 124.014 4.386 RESID 8 (H): HA 4.808 4.808 4.616 0.192 RESID 8 (H): CB 29.100 29.100 29.902 -0.802 RESID 8 (H): H 10.500 10.500 8.592 1.908 RESID 9 (K): N 119.100 119.100 118.146 0.954 RESID 9 (K): HA 4.284 4.284 4.291 -0.007 RESID 9 (K): H 8.401 8.401 8.369 0.032 RESID 10 (F): N 121.700 121.700 120.090 1.610 RESID 10 (F): HA 3.964 3.964 4.467 -0.503 RESID 10 (F): CB 39.000 39.000 40.217 -1.217 RESID 10 (F): H 8.324 8.324 7.799 0.525 RESID 11 (K): N 129.000 129.000 128.141 0.859 RESID 11 (K): HA 4.632 4.632 4.104 0.528 RESID 11 (K): CB 35.100 35.100 30.763 4.337 RESID 11 (K): H 7.905 7.905 7.518 0.387 RESID 12 (G): N 110.000 110.000 114.244 -4.244 RESID 12 (G): H 8.425 8.425 7.767 0.658 RESID 13 (P): HA 4.530 4.530 4.564 -0.034 RESID 13 (P): CB 31.900 31.900 32.788 -0.887 RESID 14 (C): N 125.200 125.200 118.811 6.389 RESID 14 (C): HA 4.728 4.728 4.297 0.431 RESID 14 (C): CB 33.100 33.100 24.564 8.536 RESID 14 (C): H 8.626 8.626 8.100 0.526 RESID 15 (A): N 130.100 130.100 128.257 1.843 RESID 15 (A): HA 4.586 4.586 4.278 0.308 RESID 15 (A): H 8.735 8.735 8.782 -0.047 RESID 16 (S): N 112.400 112.400 112.844 -0.444 RESID 16 (S): HA 4.812 4.812 4.782 0.030 RESID 16 (S): H 7.673 7.673 8.018 -0.345 RESID 17 (D): N 130.800 130.800 128.103 2.697 RESID 17 (D): HA 4.340 4.340 4.252 0.088 RESID 17 (D): CB 40.200 40.200 40.651 -0.451 RESID 17 (D): H 9.211 9.211 8.955 0.256 RESID 18 (H): N 117.100 117.100 118.696 -1.596 RESID 18 (H): HA 4.431 4.431 4.307 0.124 RESID 18 (H): CB 28.100 28.100 29.980 -1.880 RESID 18 (H): H 8.714 8.714 8.458 0.256 RESID 19 (N): N 119.300 119.300 118.332 0.968 RESID 19 (N): HA 4.590 4.590 4.537 0.053 RESID 19 (N): CB 38.200 38.200 38.123 0.077 RESID 19 (N): H 8.001 8.001 8.415 -0.414 RESID 20 (C): N 117.500 117.500 119.827 -2.327 RESID 20 (C): HA 4.511 4.511 3.352 1.159 RESID 20 (C): CB 35.400 35.400 24.965 10.435 RESID 20 (C): H 7.646 7.646 8.241 -0.595 RESID 21 (A): N 121.700 121.700 122.918 -1.218 RESID 21 (A): HA 3.577 3.577 3.824 -0.246 RESID 21 (A): H 8.851 8.851 8.356 0.495 RESID 22 (S): N 112.200 112.200 114.469 -2.269 RESID 22 (S): HA 4.212 4.212 4.068 0.144 RESID 22 (S): H 8.040 8.040 7.794 0.246 RESID 23 (V): N 123.400 123.400 122.775 0.625 RESID 23 (V): HA 3.842 3.842 3.784 0.058 RESID 23 (V): CB 32.000 32.000 31.000 1.000 RESID 23 (V): H 7.940 7.940 8.567 -0.627 RESID 24 (C): N 121.400 121.400 117.395 4.005 RESID 24 (C): HA 4.714 4.714 4.229 0.485 RESID 24 (C): CB 38.400 38.400 25.323 13.077 RESID 24 (C): H 9.188 9.188 8.260 0.928 RESID 25 (Q): N 120.500 120.500 119.599 0.901 RESID 25 (Q): CB 31.100 31.100 28.785 2.315 RESID 25 (Q): H 8.414 8.414 8.192 0.222 RESID 26 (T): N 114.500 114.500 109.799 4.701 RESID 26 (T): HA 4.527 4.527 4.183 0.344 RESID 26 (T): H 8.084 8.084 7.860 0.224 RESID 27 (E): N 122.100 122.100 121.086 1.014 RESID 27 (E): HA 4.441 4.441 4.383 0.058 RESID 27 (E): H 7.705 7.705 8.073 -0.368 RESID 28 (R): N 109.500 109.500 117.630 -8.130 RESID 28 (R): HA 3.923 3.923 4.410 -0.487 RESID 28 (R): H 7.817 7.817 8.145 -0.328 RESID 29 (F): N 117.700 117.700 119.185 -1.485 RESID 29 (F): HA 4.986 4.986 4.482 0.504 RESID 29 (F): H 7.945 7.945 8.228 -0.283 RESID 30 (S): N 113.100 113.100 113.658 -0.558 RESID 30 (S): HA 4.590 4.590 4.495 0.095 RESID 30 (S): H 8.660 8.660 8.096 0.564 RESID 31 (G): N 107.500 107.500 108.410 -0.910 RESID 31 (G): H 7.746 7.746 8.065 -0.319 RESID 32 (G): N 107.300 107.300 107.631 -0.331 RESID 32 (G): H 7.985 7.985 7.959 0.026 RESID 33 (R): N 115.400 115.400 117.934 -2.534 RESID 33 (R): HA 4.413 4.413 4.606 -0.193 RESID 33 (R): CB 32.800 32.800 34.356 -1.556 RESID 33 (R): H 8.935 8.935 8.739 0.196 RESID 34 (C): N 120.200 120.200 123.062 -2.862 RESID 34 (C): HA 5.435 5.435 5.815 -0.380 RESID 34 (C): CB 36.700 36.700 29.060 7.640 RESID 34 (C): H 8.831 8.831 8.654 0.177 RESID 35 (R): N 121.700 121.700 125.858 -4.158 RESID 35 (R): HA 4.690 4.690 4.552 0.138 RESID 35 (R): H 9.507 9.507 9.125 0.382 RESID 36 (G): N 109.200 109.200 111.130 -1.930 RESID 36 (G): H 8.466 8.466 8.344 0.122 RESID 37 (F): N 121.700 121.700 125.486 -3.786 RESID 37 (F): HA 4.421 4.421 4.394 0.027 RESID 37 (F): CB 38.600 38.600 37.954 0.646 RESID 37 (F): H 8.530 8.530 8.179 0.351 RESID 38 (R): N 118.500 118.500 121.080 -2.580 RESID 38 (R): HA 3.795 3.795 3.944 -0.149 RESID 38 (R): H 8.023 8.023 8.727 -0.704 RESID 39 (R): N 117.500 117.500 117.370 0.130 RESID 39 (R): HA 4.162 4.162 3.902 0.260 RESID 39 (R): H 8.222 8.222 8.011 0.211 RESID 40 (R): N 122.500 122.500 120.191 2.309 RESID 40 (R): HA 4.592 4.592 4.599 -0.007 RESID 40 (R): H 8.292 8.292 7.880 0.412 RESID 41 (C): N 120.100 120.100 121.727 -1.627 RESID 41 (C): HA 4.717 4.717 4.916 -0.199 RESID 41 (C): CB 35.200 35.200 26.363 8.837 RESID 41 (C): H 9.320 9.320 8.656 0.664 RESID 42 (F): N 130.000 130.000 125.097 4.903 RESID 42 (F): HA 4.485 4.485 4.892 -0.407 RESID 42 (F): CB 41.500 41.500 43.498 -1.998 RESID 42 (F): H 8.910 8.910 9.322 -0.412 RESID 43 (C): N 120.900 120.900 120.521 0.379 RESID 43 (C): HA 5.392 5.392 4.857 0.535 RESID 43 (C): CB 36.200 36.200 30.613 5.587 RESID 43 (C): H 8.819 8.819 8.807 0.012 RESID 44 (T): N 115.200 115.200 115.705 -0.505 RESID 44 (T): HA 5.029 5.029 5.385 -0.356 RESID 44 (T): H 8.420 8.420 9.020 -0.600 RESID 45 (T): N 116.900 116.900 117.083 -0.183 RESID 45 (T): HA 4.849 4.849 4.972 -0.123 RESID 45 (T): H 8.538 8.538 9.124 -0.586 RESID 46 (H): N 121.800 121.800 121.502 0.298 RESID 46 (H): HA 5.071 5.071 4.741 0.330 RESID 46 (H): CB 28.700 28.700 30.844 -2.144 RESID 46 (H): H 8.548 8.548 8.677 -0.129 N HA C CA CB H RESID 3 (C): -0.522 0.236 ----- ----- 13.991 0.092 RESID 4 (E): -5.680 0.111 ----- ----- ----- -0.291 RESID 5 (S): -3.310 -0.141 ----- ----- ----- -0.279 RESID 6 (Q): 7.807 -0.893 ----- ----- ----- 0.667 RESID 7 (S): 0.221 -0.371 ----- ----- ----- -0.100 RESID 8 (H): 4.386 0.192 ----- ----- -0.802 1.908 RESID 9 (K): 0.954 -0.007 ----- ----- ----- 0.032 RESID 10 (F): 1.610 -0.503 ----- ----- -1.217 0.525 RESID 11 (K): 0.859 0.528 ----- ----- 4.337 0.387 RESID 12 (G): -4.244 ----- ----- ----- ----- 0.658 RESID 13 (P): ----- -0.034 ----- ----- -0.887 ----- RESID 14 (C): 6.389 0.431 ----- ----- 8.536 0.526 RESID 15 (A): 1.843 0.308 ----- ----- ----- -0.047 RESID 16 (S): -0.444 0.030 ----- ----- ----- -0.345 RESID 17 (D): 2.697 0.088 ----- ----- -0.451 0.256 RESID 18 (H): -1.596 0.124 ----- ----- -1.880 0.256 RESID 19 (N): 0.968 0.053 ----- ----- 0.077 -0.414 RESID 20 (C): -2.327 1.159 ----- ----- 10.435 -0.595 RESID 21 (A): -1.218 -0.246 ----- ----- ----- 0.495 RESID 22 (S): -2.269 0.144 ----- ----- ----- 0.246 RESID 23 (V): 0.625 0.058 ----- ----- 1.000 -0.627 RESID 24 (C): 4.005 0.485 ----- ----- 13.077 0.928 RESID 25 (Q): 0.901 ----- ----- ----- 2.315 0.222 RESID 26 (T): 4.701 0.344 ----- ----- ----- 0.224 RESID 27 (E): 1.014 0.058 ----- ----- ----- -0.368 RESID 28 (R): -8.130 -0.487 ----- ----- ----- -0.328 RESID 29 (F): -1.485 0.504 ----- ----- ----- -0.283 RESID 30 (S): -0.558 0.095 ----- ----- ----- 0.564 RESID 31 (G): -0.910 ----- ----- ----- ----- -0.319 RESID 32 (G): -0.331 ----- ----- ----- ----- 0.026 RESID 33 (R): -2.534 -0.193 ----- ----- -1.556 0.196 RESID 34 (C): -2.862 -0.380 ----- ----- 7.640 0.177 RESID 35 (R): -4.158 0.138 ----- ----- ----- 0.382 RESID 36 (G): -1.930 ----- ----- ----- ----- 0.122 RESID 37 (F): -3.786 0.027 ----- ----- 0.646 0.351 RESID 38 (R): -2.580 -0.149 ----- ----- ----- -0.704 RESID 39 (R): 0.130 0.260 ----- ----- ----- 0.211 RESID 40 (R): 2.309 -0.007 ----- ----- ----- 0.412 RESID 41 (C): -1.627 -0.199 ----- ----- 8.837 0.664 RESID 42 (F): 4.903 -0.407 ----- ----- -1.998 -0.412 RESID 43 (C): 0.379 0.535 ----- ----- 5.587 0.012 RESID 44 (T): -0.505 -0.356 ----- ----- ----- -0.600 RESID 45 (T): -0.183 -0.123 ----- ----- ----- -0.586 RESID 46 (H): 0.298 0.330 ----- ----- -2.144 -0.129 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 44 Average Difference: 0.108 +/- 3.102 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 48 Average Difference: -0.093 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 6.162 ppm Count: 20 Average Difference: -3.277 +/- 5.354 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 44 Average Difference: -0.105 +/- 0.500 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 118.689 0.011 RESID 2 (T): HA 4.847 4.847 5.075 -0.228 RESID 2 (T): H 8.842 8.842 8.104 0.738 RESID 3 (C): N 125.400 125.400 125.035 0.365 RESID 3 (C): HA 4.965 4.965 4.870 0.095 RESID 3 (C): CB 41.700 41.700 30.366 11.334 RESID 3 (C): H 8.950 8.950 9.154 -0.204 RESID 4 (E): N 120.200 120.200 121.600 -1.400 RESID 4 (E): HA 5.570 5.570 5.661 -0.091 RESID 4 (E): H 8.550 8.550 8.562 -0.012 RESID 5 (S): N 116.000 116.000 114.560 1.440 RESID 5 (S): HA 4.660 4.660 4.747 -0.087 RESID 5 (S): H 8.748 8.748 8.772 -0.024 RESID 6 (Q): N 127.200 127.200 120.932 6.268 RESID 6 (Q): HA 3.358 3.358 4.070 -0.712 RESID 6 (Q): H 8.993 8.993 8.360 0.633 RESID 7 (S): N 119.400 119.400 120.232 -0.832 RESID 7 (S): HA 4.291 4.291 4.625 -0.334 RESID 7 (S): H 8.165 8.165 8.509 -0.344 RESID 8 (H): N 128.400 128.400 124.402 3.998 RESID 8 (H): HA 4.808 4.808 4.793 0.015 RESID 8 (H): CB 29.100 29.100 29.660 -0.560 RESID 8 (H): H 10.500 10.500 8.444 2.056 RESID 9 (K): N 119.100 119.100 121.148 -2.048 RESID 9 (K): HA 4.284 4.284 4.078 0.206 RESID 9 (K): H 8.401 8.401 7.321 1.080 RESID 10 (F): N 121.700 121.700 121.362 0.338 RESID 10 (F): HA 3.964 3.964 4.342 -0.378 RESID 10 (F): CB 39.000 39.000 39.411 -0.411 RESID 10 (F): H 8.324 8.324 7.858 0.466 RESID 11 (K): N 129.000 129.000 128.950 0.050 RESID 11 (K): HA 4.632 4.632 4.201 0.431 RESID 11 (K): CB 35.100 35.100 32.278 2.822 RESID 11 (K): H 7.905 7.905 7.981 -0.076 RESID 12 (G): N 110.000 110.000 114.220 -4.220 RESID 12 (G): H 8.425 8.425 7.927 0.498 RESID 13 (P): HA 4.530 4.530 4.457 0.073 RESID 13 (P): CB 31.900 31.900 32.259 -0.359 RESID 14 (C): N 125.200 125.200 119.499 5.701 RESID 14 (C): HA 4.728 4.728 4.596 0.132 RESID 14 (C): CB 33.100 33.100 25.035 8.065 RESID 14 (C): H 8.626 8.626 8.361 0.265 RESID 15 (A): N 130.100 130.100 127.799 2.301 RESID 15 (A): HA 4.586 4.586 4.055 0.531 RESID 15 (A): H 8.735 8.735 8.317 0.418 RESID 16 (S): N 112.400 112.400 111.931 0.469 RESID 16 (S): HA 4.812 4.812 4.701 0.111 RESID 16 (S): H 7.673 7.673 7.920 -0.247 RESID 17 (D): N 130.800 130.800 127.071 3.729 RESID 17 (D): HA 4.340 4.340 4.269 0.071 RESID 17 (D): CB 40.200 40.200 40.769 -0.569 RESID 17 (D): H 9.211 9.211 9.002 0.209 RESID 18 (H): N 117.100 117.100 118.911 -1.811 RESID 18 (H): HA 4.431 4.431 4.202 0.229 RESID 18 (H): CB 28.100 28.100 29.917 -1.817 RESID 18 (H): H 8.714 8.714 8.483 0.231 RESID 19 (N): N 119.300 119.300 117.424 1.876 RESID 19 (N): HA 4.590 4.590 4.579 0.011 RESID 19 (N): CB 38.200 38.200 37.996 0.204 RESID 19 (N): H 8.001 8.001 7.861 0.140 RESID 20 (C): N 117.500 117.500 120.305 -2.805 RESID 20 (C): HA 4.511 4.511 3.505 1.006 RESID 20 (C): CB 35.400 35.400 25.067 10.334 RESID 20 (C): H 7.646 7.646 8.075 -0.429 RESID 21 (A): N 121.700 121.700 122.345 -0.645 RESID 21 (A): HA 3.577 3.577 3.831 -0.254 RESID 21 (A): H 8.851 8.851 8.491 0.360 RESID 22 (S): N 112.200 112.200 114.677 -2.477 RESID 22 (S): HA 4.212 4.212 4.120 0.092 RESID 22 (S): H 8.040 8.040 8.055 -0.015 RESID 23 (V): N 123.400 123.400 122.280 1.120 RESID 23 (V): HA 3.842 3.842 3.781 0.061 RESID 23 (V): CB 32.000 32.000 31.550 0.450 RESID 23 (V): H 7.940 7.940 8.295 -0.355 RESID 24 (C): N 121.400 121.400 120.470 0.930 RESID 24 (C): HA 4.714 4.714 4.014 0.700 RESID 24 (C): CB 38.400 38.400 25.285 13.115 RESID 24 (C): H 9.188 9.188 8.295 0.893 RESID 25 (Q): N 120.500 120.500 119.775 0.725 RESID 25 (Q): CB 31.100 31.100 28.872 2.228 RESID 25 (Q): H 8.414 8.414 8.267 0.147 RESID 26 (T): N 114.500 114.500 111.161 3.339 RESID 26 (T): HA 4.527 4.527 3.505 1.022 RESID 26 (T): H 8.084 8.084 7.862 0.222 RESID 27 (E): N 122.100 122.100 120.783 1.317 RESID 27 (E): HA 4.441 4.441 4.161 0.280 RESID 27 (E): H 7.705 7.705 7.878 -0.173 RESID 28 (R): N 109.500 109.500 118.950 -9.450 RESID 28 (R): HA 3.923 3.923 4.564 -0.641 RESID 28 (R): H 7.817 7.817 8.127 -0.310 RESID 29 (F): N 117.700 117.700 125.423 -7.723 RESID 29 (F): HA 4.986 4.986 4.373 0.613 RESID 29 (F): H 7.945 7.945 8.904 -0.959 RESID 30 (S): N 113.100 113.100 119.653 -6.553 RESID 30 (S): HA 4.590 4.590 4.756 -0.166 RESID 30 (S): H 8.660 8.660 8.396 0.264 RESID 31 (G): N 107.500 107.500 110.041 -2.541 RESID 31 (G): H 7.746 7.746 8.290 -0.544 RESID 32 (G): N 107.300 107.300 107.988 -0.688 RESID 32 (G): H 7.985 7.985 7.950 0.035 RESID 33 (R): N 115.400 115.400 120.873 -5.473 RESID 33 (R): HA 4.413 4.413 4.616 -0.203 RESID 33 (R): CB 32.800 32.800 34.055 -1.255 RESID 33 (R): H 8.935 8.935 8.997 -0.062 RESID 34 (C): N 120.200 120.200 119.518 0.682 RESID 34 (C): HA 5.435 5.435 5.305 0.130 RESID 34 (C): CB 36.700 36.700 27.188 9.512 RESID 34 (C): H 8.831 8.831 8.690 0.141 RESID 35 (R): N 121.700 121.700 126.825 -5.125 RESID 35 (R): HA 4.690 4.690 4.454 0.236 RESID 35 (R): H 9.507 9.507 9.002 0.505 RESID 36 (G): N 109.200 109.200 114.302 -5.102 RESID 36 (G): H 8.466 8.466 7.930 0.536 RESID 37 (F): N 121.700 121.700 120.981 0.719 RESID 37 (F): HA 4.421 4.421 4.442 -0.021 RESID 37 (F): CB 38.600 38.600 39.521 -0.921 RESID 37 (F): H 8.530 8.530 8.690 -0.160 RESID 38 (R): N 118.500 118.500 117.680 0.820 RESID 38 (R): HA 3.795 3.795 4.278 -0.483 RESID 38 (R): H 8.023 8.023 8.251 -0.228 RESID 39 (R): N 117.500 117.500 115.619 1.881 RESID 39 (R): HA 4.162 4.162 3.838 0.324 RESID 39 (R): H 8.222 8.222 7.636 0.586 RESID 40 (R): N 122.500 122.500 119.135 3.365 RESID 40 (R): HA 4.592 4.592 4.354 0.238 RESID 40 (R): H 8.292 8.292 7.999 0.293 RESID 41 (C): N 120.100 120.100 124.238 -4.138 RESID 41 (C): HA 4.717 4.717 4.860 -0.143 RESID 41 (C): CB 35.200 35.200 26.529 8.671 RESID 41 (C): H 9.320 9.320 8.922 0.398 RESID 42 (F): N 130.000 130.000 124.537 5.463 RESID 42 (F): HA 4.485 4.485 5.253 -0.768 RESID 42 (F): CB 41.500 41.500 42.735 -1.235 RESID 42 (F): H 8.910 8.910 9.197 -0.287 RESID 43 (C): N 120.900 120.900 120.909 -0.009 RESID 43 (C): HA 5.392 5.392 5.052 0.340 RESID 43 (C): CB 36.200 36.200 30.299 5.902 RESID 43 (C): H 8.819 8.819 8.852 -0.033 RESID 44 (T): N 115.200 115.200 117.596 -2.396 RESID 44 (T): HA 5.029 5.029 5.332 -0.303 RESID 44 (T): H 8.420 8.420 9.022 -0.602 RESID 45 (T): N 116.900 116.900 117.853 -0.953 RESID 45 (T): HA 4.849 4.849 4.739 0.110 RESID 45 (T): H 8.538 8.538 8.972 -0.434 RESID 46 (H): N 121.800 121.800 125.707 -3.907 RESID 46 (H): HA 5.071 5.071 4.635 0.436 RESID 46 (H): CB 28.700 28.700 30.183 -1.483 RESID 46 (H): H 8.548 8.548 8.668 -0.120 N HA C CA CB H RESID 3 (C): 0.365 0.095 ----- ----- 11.334 -0.204 RESID 4 (E): -1.400 -0.091 ----- ----- ----- -0.012 RESID 5 (S): 1.440 -0.087 ----- ----- ----- -0.024 RESID 6 (Q): 6.268 -0.712 ----- ----- ----- 0.633 RESID 7 (S): -0.832 -0.334 ----- ----- ----- -0.344 RESID 8 (H): 3.998 0.015 ----- ----- -0.560 2.056 RESID 9 (K): -2.048 0.206 ----- ----- ----- 1.080 RESID 10 (F): 0.338 -0.378 ----- ----- -0.411 0.466 RESID 11 (K): 0.050 0.431 ----- ----- 2.822 -0.076 RESID 12 (G): -4.220 ----- ----- ----- ----- 0.498 RESID 13 (P): ----- 0.073 ----- ----- -0.359 ----- RESID 14 (C): 5.701 0.132 ----- ----- 8.065 0.265 RESID 15 (A): 2.301 0.531 ----- ----- ----- 0.418 RESID 16 (S): 0.469 0.111 ----- ----- ----- -0.247 RESID 17 (D): 3.729 0.071 ----- ----- -0.569 0.209 RESID 18 (H): -1.811 0.229 ----- ----- -1.817 0.231 RESID 19 (N): 1.876 0.011 ----- ----- 0.204 0.140 RESID 20 (C): -2.805 1.006 ----- ----- 10.334 -0.429 RESID 21 (A): -0.645 -0.254 ----- ----- ----- 0.360 RESID 22 (S): -2.477 0.092 ----- ----- ----- -0.015 RESID 23 (V): 1.120 0.061 ----- ----- 0.450 -0.355 RESID 24 (C): 0.930 0.700 ----- ----- 13.115 0.893 RESID 25 (Q): 0.725 ----- ----- ----- 2.228 0.147 RESID 26 (T): 3.339 1.022 ----- ----- ----- 0.222 RESID 27 (E): 1.317 0.280 ----- ----- ----- -0.173 RESID 28 (R): -9.450 -0.641 ----- ----- ----- -0.310 RESID 29 (F): -7.723 0.613 ----- ----- ----- -0.959 RESID 30 (S): -6.553 -0.166 ----- ----- ----- 0.264 RESID 31 (G): -2.541 ----- ----- ----- ----- -0.544 RESID 32 (G): -0.688 ----- ----- ----- ----- 0.035 RESID 33 (R): -5.473 -0.203 ----- ----- -1.255 -0.062 RESID 34 (C): 0.682 0.130 ----- ----- 9.512 0.141 RESID 35 (R): -5.125 0.236 ----- ----- ----- 0.505 RESID 36 (G): -5.102 ----- ----- ----- ----- 0.536 RESID 37 (F): 0.719 -0.021 ----- ----- -0.921 -0.160 RESID 38 (R): 0.820 -0.483 ----- ----- ----- -0.228 RESID 39 (R): 1.881 0.324 ----- ----- ----- 0.586 RESID 40 (R): 3.365 0.238 ----- ----- ----- 0.293 RESID 41 (C): -4.138 -0.143 ----- ----- 8.671 0.398 RESID 42 (F): 5.463 -0.768 ----- ----- -1.235 -0.287 RESID 43 (C): -0.009 0.340 ----- ----- 5.902 -0.033 RESID 44 (T): -2.396 -0.303 ----- ----- ----- -0.602 RESID 45 (T): -0.953 0.110 ----- ----- ----- -0.434 RESID 46 (H): -3.907 0.436 ----- ----- -1.483 -0.120 DATA CS_STAT_INFO N RMS: 3.495 ppm Count: 44 Average Difference: 0.532 +/- 3.494 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 48 Average Difference: -0.067 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.901 ppm Count: 20 Average Difference: -3.201 +/- 5.085 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 44 Average Difference: -0.125 +/- 0.513 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 118.700 118.700 120.369 -1.669 RESID 2 (T): HA 4.847 4.847 4.670 0.177 RESID 2 (T): H 8.842 8.842 8.249 0.593 RESID 3 (C): N 125.400 125.400 128.100 -2.700 RESID 3 (C): HA 4.965 4.965 4.797 0.168 RESID 3 (C): CB 41.700 41.700 28.614 13.086 RESID 3 (C): H 8.950 8.950 8.730 0.220 RESID 4 (E): N 120.200 120.200 125.812 -5.612 RESID 4 (E): HA 5.570 5.570 5.461 0.109 RESID 4 (E): H 8.550 8.550 8.612 -0.062 RESID 5 (S): N 116.000 116.000 114.430 1.570 RESID 5 (S): HA 4.660 4.660 4.850 -0.190 RESID 5 (S): H 8.748 8.748 9.002 -0.254 RESID 6 (Q): N 127.200 127.200 120.030 7.170 RESID 6 (Q): HA 3.358 3.358 4.438 -1.080 RESID 6 (Q): H 8.993 8.993 8.455 0.538 RESID 7 (S): N 119.400 119.400 120.443 -1.043 RESID 7 (S): HA 4.291 4.291 4.802 -0.511 RESID 7 (S): H 8.165 8.165 8.590 -0.425 RESID 8 (H): N 128.400 128.400 125.854 2.546 RESID 8 (H): HA 4.808 4.808 4.655 0.153 RESID 8 (H): CB 29.100 29.100 30.781 -1.681 RESID 8 (H): H 10.500 10.500 8.795 1.705 RESID 9 (K): N 119.100 119.100 119.557 -0.457 RESID 9 (K): HA 4.284 4.284 4.050 0.234 RESID 9 (K): H 8.401 8.401 8.146 0.255 RESID 10 (F): N 121.700 121.700 119.897 1.803 RESID 10 (F): HA 3.964 3.964 4.321 -0.357 RESID 10 (F): CB 39.000 39.000 39.876 -0.876 RESID 10 (F): H 8.324 8.324 7.845 0.479 RESID 11 (K): N 129.000 129.000 127.672 1.328 RESID 11 (K): HA 4.632 4.632 3.985 0.647 RESID 11 (K): CB 35.100 35.100 29.492 5.608 RESID 11 (K): H 7.905 7.905 7.860 0.045 RESID 12 (G): N 110.000 110.000 112.559 -2.559 RESID 12 (G): H 8.425 8.425 7.731 0.694 RESID 13 (P): HA 4.530 4.530 4.350 0.180 RESID 13 (P): CB 31.900 31.900 32.500 -0.600 RESID 14 (C): N 125.200 125.200 120.940 4.260 RESID 14 (C): HA 4.728 4.728 4.231 0.497 RESID 14 (C): CB 33.100 33.100 25.691 7.409 RESID 14 (C): H 8.626 8.626 8.458 0.168 RESID 15 (A): N 130.100 130.100 130.838 -0.738 RESID 15 (A): HA 4.586 4.586 4.193 0.393 RESID 15 (A): H 8.735 8.735 8.467 0.268 RESID 16 (S): N 112.400 112.400 109.815 2.585 RESID 16 (S): HA 4.812 4.812 4.679 0.133 RESID 16 (S): H 7.673 7.673 7.610 0.063 RESID 17 (D): N 130.800 130.800 125.414 5.386 RESID 17 (D): HA 4.340 4.340 4.316 0.024 RESID 17 (D): CB 40.200 40.200 40.639 -0.439 RESID 17 (D): H 9.211 9.211 8.845 0.366 RESID 18 (H): N 117.100 117.100 119.005 -1.905 RESID 18 (H): HA 4.431 4.431 4.177 0.254 RESID 18 (H): CB 28.100 28.100 29.997 -1.897 RESID 18 (H): H 8.714 8.714 8.440 0.274 RESID 19 (N): N 119.300 119.300 118.115 1.185 RESID 19 (N): HA 4.590 4.590 4.374 0.216 RESID 19 (N): CB 38.200 38.200 38.569 -0.369 RESID 19 (N): H 8.001 8.001 7.513 0.488 RESID 20 (C): N 117.500 117.500 119.512 -2.012 RESID 20 (C): HA 4.511 4.511 3.383 1.128 RESID 20 (C): CB 35.400 35.400 25.052 10.348 RESID 20 (C): H 7.646 7.646 7.875 -0.229 RESID 21 (A): N 121.700 121.700 122.969 -1.269 RESID 21 (A): HA 3.577 3.577 3.900 -0.323 RESID 21 (A): H 8.851 8.851 8.616 0.235 RESID 22 (S): N 112.200 112.200 114.754 -2.554 RESID 22 (S): HA 4.212 4.212 4.195 0.017 RESID 22 (S): H 8.040 8.040 7.964 0.076 RESID 23 (V): N 123.400 123.400 122.507 0.893 RESID 23 (V): HA 3.842 3.842 3.737 0.105 RESID 23 (V): CB 32.000 32.000 31.563 0.437 RESID 23 (V): H 7.940 7.940 8.275 -0.335 RESID 24 (C): N 121.400 121.400 118.756 2.644 RESID 24 (C): HA 4.714 4.714 4.041 0.673 RESID 24 (C): CB 38.400 38.400 25.821 12.579 RESID 24 (C): H 9.188 9.188 8.336 0.852 RESID 25 (Q): N 120.500 120.500 117.513 2.987 RESID 25 (Q): CB 31.100 31.100 29.160 1.940 RESID 25 (Q): H 8.414 8.414 8.348 0.066 RESID 26 (T): N 114.500 114.500 111.052 3.448 RESID 26 (T): HA 4.527 4.527 4.131 0.396 RESID 26 (T): H 8.084 8.084 7.824 0.260 RESID 27 (E): N 122.100 122.100 119.274 2.826 RESID 27 (E): HA 4.441 4.441 4.291 0.150 RESID 27 (E): H 7.705 7.705 8.184 -0.479 RESID 28 (R): N 109.500 109.500 117.804 -8.304 RESID 28 (R): HA 3.923 3.923 4.435 -0.512 RESID 28 (R): H 7.817 7.817 7.833 -0.016 RESID 29 (F): N 117.700 117.700 120.507 -2.807 RESID 29 (F): HA 4.986 4.986 4.704 0.282 RESID 29 (F): H 7.945 7.945 8.707 -0.762 RESID 30 (S): N 113.100 113.100 117.259 -4.159 RESID 30 (S): HA 4.590 4.590 4.882 -0.292 RESID 30 (S): H 8.660 8.660 8.079 0.581 RESID 31 (G): N 107.500 107.500 110.516 -3.016 RESID 31 (G): H 7.746 7.746 8.669 -0.923 RESID 32 (G): N 107.300 107.300 108.681 -1.381 RESID 32 (G): H 7.985 7.985 8.256 -0.271 RESID 33 (R): N 115.400 115.400 124.114 -8.714 RESID 33 (R): HA 4.413 4.413 4.826 -0.413 RESID 33 (R): CB 32.800 32.800 34.705 -1.905 RESID 33 (R): H 8.935 8.935 9.124 -0.189 RESID 34 (C): N 120.200 120.200 119.657 0.543 RESID 34 (C): HA 5.435 5.435 5.259 0.176 RESID 34 (C): CB 36.700 36.700 28.430 8.270 RESID 34 (C): H 8.831 8.831 8.658 0.173 RESID 35 (R): N 121.700 121.700 122.200 -0.500 RESID 35 (R): HA 4.690 4.690 4.662 0.028 RESID 35 (R): H 9.507 9.507 8.949 0.558 RESID 36 (G): N 109.200 109.200 108.581 0.619 RESID 36 (G): H 8.466 8.466 8.796 -0.330 RESID 37 (F): N 121.700 121.700 118.057 3.643 RESID 37 (F): HA 4.421 4.421 4.077 0.344 RESID 37 (F): CB 38.600 38.600 39.199 -0.599 RESID 37 (F): H 8.530 8.530 8.351 0.179 RESID 38 (R): N 118.500 118.500 118.502 -0.002 RESID 38 (R): HA 3.795 3.795 3.747 0.048 RESID 38 (R): H 8.023 8.023 8.648 -0.625 RESID 39 (R): N 117.500 117.500 120.180 -2.680 RESID 39 (R): HA 4.162 4.162 4.240 -0.078 RESID 39 (R): H 8.222 8.222 7.981 0.241 RESID 40 (R): N 122.500 122.500 116.481 6.019 RESID 40 (R): HA 4.592 4.592 4.650 -0.058 RESID 40 (R): H 8.292 8.292 8.297 -0.005 RESID 41 (C): N 120.100 120.100 119.792 0.308 RESID 41 (C): HA 4.717 4.717 5.294 -0.577 RESID 41 (C): CB 35.200 35.200 29.618 5.582 RESID 41 (C): H 9.320 9.320 8.595 0.725 RESID 42 (F): N 130.000 130.000 124.641 5.359 RESID 42 (F): HA 4.485 4.485 5.212 -0.727 RESID 42 (F): CB 41.500 41.500 43.916 -2.416 RESID 42 (F): H 8.910 8.910 9.214 -0.304 RESID 43 (C): N 120.900 120.900 121.876 -0.976 RESID 43 (C): HA 5.392 5.392 5.859 -0.467 RESID 43 (C): CB 36.200 36.200 30.400 5.800 RESID 43 (C): H 8.819 8.819 8.960 -0.141 RESID 44 (T): N 115.200 115.200 117.640 -2.440 RESID 44 (T): HA 5.029 5.029 5.060 -0.031 RESID 44 (T): H 8.420 8.420 9.250 -0.830 RESID 45 (T): N 116.900 116.900 118.394 -1.494 RESID 45 (T): HA 4.849 4.849 4.695 0.154 RESID 45 (T): H 8.538 8.538 8.536 0.002 RESID 46 (H): N 121.800 121.800 126.101 -4.301 RESID 46 (H): HA 5.071 5.071 4.418 0.653 RESID 46 (H): CB 28.700 28.700 28.470 0.231 RESID 46 (H): H 8.548 8.548 8.618 -0.070 N HA C CA CB H RESID 3 (C): -2.700 0.168 ----- ----- 13.086 0.220 RESID 4 (E): -5.612 0.109 ----- ----- ----- -0.062 RESID 5 (S): 1.570 -0.190 ----- ----- ----- -0.254 RESID 6 (Q): 7.170 -1.080 ----- ----- ----- 0.538 RESID 7 (S): -1.043 -0.511 ----- ----- ----- -0.425 RESID 8 (H): 2.546 0.153 ----- ----- -1.681 1.705 RESID 9 (K): -0.457 0.234 ----- ----- ----- 0.255 RESID 10 (F): 1.803 -0.357 ----- ----- -0.876 0.479 RESID 11 (K): 1.328 0.647 ----- ----- 5.608 0.045 RESID 12 (G): -2.559 ----- ----- ----- ----- 0.694 RESID 13 (P): ----- 0.180 ----- ----- -0.600 ----- RESID 14 (C): 4.260 0.497 ----- ----- 7.409 0.168 RESID 15 (A): -0.738 0.393 ----- ----- ----- 0.268 RESID 16 (S): 2.585 0.133 ----- ----- ----- 0.063 RESID 17 (D): 5.386 0.024 ----- ----- -0.439 0.366 RESID 18 (H): -1.905 0.254 ----- ----- -1.897 0.274 RESID 19 (N): 1.185 0.216 ----- ----- -0.369 0.488 RESID 20 (C): -2.012 1.128 ----- ----- 10.348 -0.229 RESID 21 (A): -1.269 -0.323 ----- ----- ----- 0.235 RESID 22 (S): -2.554 0.017 ----- ----- ----- 0.076 RESID 23 (V): 0.893 0.105 ----- ----- 0.437 -0.335 RESID 24 (C): 2.644 0.673 ----- ----- 12.579 0.852 RESID 25 (Q): 2.987 ----- ----- ----- 1.940 0.066 RESID 26 (T): 3.448 0.396 ----- ----- ----- 0.260 RESID 27 (E): 2.826 0.150 ----- ----- ----- -0.479 RESID 28 (R): -8.304 -0.512 ----- ----- ----- -0.016 RESID 29 (F): -2.807 0.282 ----- ----- ----- -0.762 RESID 30 (S): -4.159 -0.292 ----- ----- ----- 0.581 RESID 31 (G): -3.016 ----- ----- ----- ----- -0.923 RESID 32 (G): -1.381 ----- ----- ----- ----- -0.271 RESID 33 (R): -8.714 -0.413 ----- ----- -1.905 -0.189 RESID 34 (C): 0.543 0.176 ----- ----- 8.270 0.173 RESID 35 (R): -0.500 0.028 ----- ----- ----- 0.558 RESID 36 (G): 0.619 ----- ----- ----- ----- -0.330 RESID 37 (F): 3.643 0.344 ----- ----- -0.599 0.179 RESID 38 (R): -0.002 0.048 ----- ----- ----- -0.625 RESID 39 (R): -2.680 -0.078 ----- ----- ----- 0.241 RESID 40 (R): 6.019 -0.058 ----- ----- ----- -0.005 RESID 41 (C): 0.308 -0.577 ----- ----- 5.582 0.725 RESID 42 (F): 5.359 -0.727 ----- ----- -2.416 -0.304 RESID 43 (C): -0.976 -0.467 ----- ----- 5.800 -0.141 RESID 44 (T): -2.440 -0.031 ----- ----- ----- -0.830 RESID 45 (T): -1.494 0.154 ----- ----- ----- 0.002 RESID 46 (H): -4.301 0.653 ----- ----- 0.231 -0.070 DATA CS_STAT_INFO N RMS: 3.431 ppm Count: 44 Average Difference: 0.140 +/- 3.468 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 48 Average Difference: -0.075 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 5.822 ppm Count: 20 Average Difference: -3.025 +/- 5.103 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 44 Average Difference: -0.088 +/- 0.488 ppm