For BMRB entry 25585: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.907 -3.293 RESID 3 (C): HA 4.799 4.799 4.546 0.253 RESID 3 (C): CA 51.792 51.792 57.219 -5.428 RESID 3 (C): CB 42.170 42.170 30.057 12.113 RESID 3 (C): H 7.958 7.958 7.585 0.373 RESID 4 (Q): N 121.450 121.450 120.793 0.657 RESID 4 (Q): HA 4.180 4.180 4.122 0.058 RESID 4 (Q): CA 54.557 54.557 53.067 1.490 RESID 4 (Q): CB 27.191 27.191 28.416 -1.225 RESID 4 (Q): H 8.737 8.737 8.156 0.581 RESID 5 (P): HA 4.409 4.409 4.207 0.202 RESID 5 (P): CA 64.354 64.354 64.177 0.177 RESID 5 (P): CB 31.710 31.710 31.767 -0.057 RESID 6 (G): N 111.865 111.865 110.835 1.030 RESID 6 (G): CA 45.063 45.063 45.934 -0.871 RESID 6 (G): H 8.948 8.948 8.673 0.275 RESID 7 (Y): N 120.136 120.136 119.637 0.499 RESID 7 (Y): HA 5.057 5.057 5.075 -0.018 RESID 7 (Y): CA 56.393 56.393 56.518 -0.125 RESID 7 (Y): CB 41.345 41.345 42.104 -0.759 RESID 7 (Y): H 8.300 8.300 7.616 0.684 RESID 8 (A): N 121.599 121.599 122.606 -1.007 RESID 8 (A): HA 4.686 4.686 4.674 0.012 RESID 8 (A): CA 50.942 50.942 50.710 0.232 RESID 8 (A): CB 22.157 22.157 22.150 0.007 RESID 8 (A): H 9.286 9.286 8.912 0.374 RESID 9 (Y): N 124.797 124.797 124.170 0.627 RESID 9 (Y): HA 4.338 4.338 4.237 0.101 RESID 9 (Y): CA 59.315 59.315 58.491 0.824 RESID 9 (Y): CB 38.798 38.798 38.272 0.526 RESID 9 (Y): H 9.112 9.112 8.701 0.411 RESID 10 (N): N 128.087 128.087 125.649 2.438 RESID 10 (N): HA 5.079 5.079 4.931 0.148 RESID 10 (N): CA 49.172 49.172 49.511 -0.339 RESID 10 (N): CB 38.824 38.824 40.072 -1.248 RESID 10 (N): H 8.210 8.210 8.547 -0.337 RESID 11 (P): HA 4.065 4.065 4.099 -0.034 RESID 11 (P): CA 63.988 63.988 64.129 -0.141 RESID 11 (P): CB 32.043 32.043 31.526 0.517 RESID 12 (V): N 119.341 119.341 115.117 4.224 RESID 12 (V): HA 3.758 3.758 4.039 -0.281 RESID 12 (V): CA 65.103 65.103 63.242 1.861 RESID 12 (V): CB 31.723 31.723 32.059 -0.336 RESID 12 (V): H 7.570 7.570 7.519 0.051 RESID 13 (L): N 116.412 116.412 120.254 -3.842 RESID 13 (L): HA 4.289 4.289 4.715 -0.426 RESID 13 (L): CA 55.820 55.820 55.316 0.504 RESID 13 (L): CB 43.984 43.984 44.673 -0.689 RESID 13 (L): H 6.902 6.902 7.708 -0.806 RESID 14 (G): N 108.651 108.651 107.535 1.116 RESID 14 (G): CA 46.243 46.243 45.083 1.160 RESID 14 (G): H 8.387 8.387 8.569 -0.182 RESID 15 (I): N 109.703 109.703 114.065 -4.362 RESID 15 (I): HA 4.829 4.829 4.810 0.019 RESID 15 (I): CA 58.677 58.677 58.787 -0.110 RESID 15 (I): CB 43.373 43.373 40.362 3.011 RESID 15 (I): H 6.727 6.727 7.303 -0.576 RESID 16 (C): N 120.648 120.648 119.785 0.863 RESID 16 (C): HA 5.192 5.192 5.281 -0.089 RESID 16 (C): CA 55.993 55.993 58.447 -2.454 RESID 16 (C): CB 43.124 43.124 27.474 15.650 RESID 16 (C): H 8.811 8.811 8.685 0.126 RESID 17 (T): N 116.440 116.440 115.538 0.902 RESID 17 (T): HA 4.859 4.859 4.834 0.025 RESID 17 (T): CB 69.862 69.862 71.108 -1.246 RESID 17 (T): H 9.357 9.357 9.150 0.207 RESID 18 (I): N 124.956 124.956 123.238 1.718 RESID 18 (I): HA 3.392 3.392 3.102 0.290 RESID 18 (I): CA 62.208 62.208 61.703 0.505 RESID 18 (I): CB 38.935 38.935 38.248 0.688 RESID 18 (I): H 8.493 8.493 8.356 0.137 RESID 19 (T): N 119.997 119.997 122.410 -2.413 RESID 19 (T): HA 4.331 4.331 4.399 -0.068 RESID 19 (T): CA 61.222 61.222 60.419 0.804 RESID 19 (T): CB 69.839 69.839 70.257 -0.418 RESID 19 (T): H 8.060 8.060 8.122 -0.062 RESID 20 (L): N 125.150 125.150 126.078 -0.928 RESID 20 (L): HA 4.287 4.287 4.045 0.242 RESID 20 (L): CA 56.119 56.119 57.310 -1.191 RESID 20 (L): CB 42.079 42.079 41.727 0.352 RESID 20 (L): H 8.354 8.354 8.652 -0.298 RESID 21 (S): N 115.796 115.796 113.214 2.582 RESID 21 (S): HA 4.350 4.350 3.344 1.006 RESID 21 (S): CA 58.899 58.899 60.549 -1.650 RESID 21 (S): CB 63.363 63.363 62.996 0.367 RESID 21 (S): H 8.274 8.274 7.913 0.361 RESID 22 (R): N 122.561 122.561 120.652 1.909 RESID 22 (R): HA 4.289 4.289 3.870 0.419 RESID 22 (R): CA 54.946 54.946 58.223 -3.277 RESID 22 (R): CB 30.369 30.369 30.165 0.204 RESID 22 (R): H 8.149 8.149 7.274 0.875 RESID 23 (I): N 121.335 121.335 118.859 2.476 RESID 23 (I): HA 4.001 4.001 3.832 0.169 RESID 23 (I): CA 61.671 61.671 64.067 -2.396 RESID 23 (I): CB 38.383 38.383 38.379 0.004 RESID 23 (I): H 8.002 8.002 7.511 0.491 RESID 24 (E): N 122.372 122.372 117.986 4.386 RESID 24 (E): HA 4.209 4.209 4.556 -0.347 RESID 24 (E): CA 56.115 56.115 56.009 0.106 RESID 24 (E): CB 29.306 29.306 29.886 -0.580 RESID 24 (E): H 8.317 8.317 8.507 -0.190 RESID 25 (H): N 118.365 118.365 121.802 -3.437 RESID 25 (H): HA 5.022 5.022 4.889 0.133 RESID 25 (H): CA 52.772 52.772 53.731 -0.959 RESID 25 (H): CB 28.551 28.551 29.778 -1.227 RESID 25 (H): H 8.323 8.323 8.709 -0.386 RESID 26 (P): HA 4.468 4.468 3.493 0.975 RESID 26 (P): CA 63.834 63.834 64.689 -0.855 RESID 26 (P): CB 31.936 31.936 31.687 0.249 RESID 27 (G): N 108.880 108.880 103.585 5.295 RESID 27 (G): CA 45.212 45.212 46.214 -1.002 RESID 27 (G): H 8.594 8.594 8.422 0.172 RESID 28 (N): N 118.144 118.144 122.499 -4.355 RESID 28 (N): HA 4.665 4.665 4.580 0.085 RESID 28 (N): CA 52.967 52.967 55.348 -2.381 RESID 28 (N): CB 38.579 38.579 38.890 -0.311 RESID 28 (N): H 8.154 8.154 7.895 0.259 RESID 29 (Y): N 119.962 119.962 114.653 5.309 RESID 29 (Y): HA 4.520 4.520 4.885 -0.365 RESID 29 (Y): CA 57.544 57.544 54.956 2.588 RESID 29 (Y): CB 39.011 39.011 37.941 1.069 RESID 29 (Y): H 8.058 8.058 7.715 0.343 RESID 30 (D): N 120.874 120.874 122.394 -1.520 RESID 30 (D): HA 4.679 4.679 4.166 0.513 RESID 30 (D): CA 52.827 52.827 55.636 -2.809 RESID 30 (D): CB 38.567 38.567 41.024 -2.457 RESID 30 (D): H 8.226 8.226 7.993 0.233 N HA C CA CB H RESID 4 (Q): 0.657 0.058 ----- 1.490 -1.225 0.581 RESID 5 (P): ----- 0.202 ----- 0.177 -0.057 ----- RESID 6 (G): 1.030 ----- ----- -0.871 ----- 0.275 RESID 7 (Y): 0.499 -0.018 ----- -0.125 -0.759 0.684 RESID 8 (A): -1.007 0.012 ----- 0.232 0.007 0.374 RESID 9 (Y): 0.627 0.101 ----- 0.824 0.526 0.411 RESID 10 (N): 2.438 0.148 ----- -0.339 -1.248 -0.337 RESID 11 (P): ----- -0.034 ----- -0.141 0.517 ----- RESID 12 (V): 4.224 -0.281 ----- 1.861 -0.336 0.051 RESID 13 (L): -3.842 -0.426 ----- 0.504 -0.689 -0.806 RESID 14 (G): 1.116 ----- ----- 1.160 ----- -0.182 RESID 15 (I): -4.362 0.019 ----- -0.110 3.011 -0.576 RESID 16 (C): 0.863 -0.089 ----- -2.454 15.650 0.126 RESID 17 (T): 0.902 0.025 ----- ----- -1.246 0.207 RESID 18 (I): 1.718 0.290 ----- 0.505 0.688 0.137 RESID 19 (T): -2.413 -0.068 ----- 0.804 -0.418 -0.062 RESID 20 (L): -0.928 0.242 ----- -1.191 0.352 -0.298 RESID 21 (S): 2.582 1.006 ----- -1.650 0.367 0.361 RESID 22 (R): 1.909 0.419 ----- -3.277 0.204 0.875 RESID 23 (I): 2.476 0.169 ----- -2.396 0.004 0.491 RESID 24 (E): 4.386 -0.347 ----- 0.106 -0.580 -0.190 RESID 25 (H): -3.437 0.133 ----- -0.959 -1.227 -0.386 RESID 26 (P): ----- 0.975 ----- -0.855 0.249 ----- RESID 27 (G): 5.295 ----- ----- -1.002 ----- 0.172 RESID 28 (N): -4.355 0.085 ----- -2.381 -0.311 0.259 RESID 29 (Y): 5.309 -0.365 ----- 2.588 1.069 0.343 RESID 30 (D): -1.520 0.513 ----- -2.809 -2.457 0.233 DATA CS_STAT_INFO N RMS: 2.891 ppm Count: 25 Average Difference: -0.435 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 30 Average Difference: -0.129 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.815 ppm Count: 27 Average Difference: 0.583 +/- 1.751 ppm DATA CS_STAT_INFO CB RMS: 4.085 ppm Count: 25 Average Difference: -0.968 +/- 4.050 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 25 Average Difference: -0.125 +/- 0.400 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.563 -2.949 RESID 3 (C): HA 4.799 4.799 4.512 0.287 RESID 3 (C): CA 51.792 51.792 57.805 -6.013 RESID 3 (C): CB 42.170 42.170 29.750 12.420 RESID 3 (C): H 7.958 7.958 7.576 0.382 RESID 4 (Q): N 121.450 121.450 120.866 0.584 RESID 4 (Q): HA 4.180 4.180 4.143 0.037 RESID 4 (Q): CA 54.557 54.557 52.985 1.572 RESID 4 (Q): CB 27.191 27.191 28.423 -1.232 RESID 4 (Q): H 8.737 8.737 8.149 0.588 RESID 5 (P): HA 4.409 4.409 4.187 0.222 RESID 5 (P): CA 64.354 64.354 64.292 0.062 RESID 5 (P): CB 31.710 31.710 31.747 -0.037 RESID 6 (G): N 111.865 111.865 109.986 1.879 RESID 6 (G): CA 45.063 45.063 45.534 -0.471 RESID 6 (G): H 8.948 8.948 8.577 0.371 RESID 7 (Y): N 120.136 120.136 119.820 0.316 RESID 7 (Y): HA 5.057 5.057 4.992 0.065 RESID 7 (Y): CA 56.393 56.393 56.523 -0.130 RESID 7 (Y): CB 41.345 41.345 41.925 -0.580 RESID 7 (Y): H 8.300 8.300 7.619 0.681 RESID 8 (A): N 121.599 121.599 123.030 -1.431 RESID 8 (A): HA 4.686 4.686 4.679 0.007 RESID 8 (A): CA 50.942 50.942 50.577 0.365 RESID 8 (A): CB 22.157 22.157 22.026 0.131 RESID 8 (A): H 9.286 9.286 8.958 0.328 RESID 9 (Y): N 124.797 124.797 124.988 -0.191 RESID 9 (Y): HA 4.338 4.338 4.217 0.121 RESID 9 (Y): CA 59.315 59.315 58.198 1.117 RESID 9 (Y): CB 38.798 38.798 38.107 0.691 RESID 9 (Y): H 9.112 9.112 8.728 0.384 RESID 10 (N): N 128.087 128.087 125.983 2.104 RESID 10 (N): HA 5.079 5.079 4.881 0.198 RESID 10 (N): CA 49.172 49.172 49.506 -0.334 RESID 10 (N): CB 38.824 38.824 40.343 -1.518 RESID 10 (N): H 8.210 8.210 8.534 -0.324 RESID 11 (P): HA 4.065 4.065 4.392 -0.327 RESID 11 (P): CA 63.988 63.988 64.207 -0.219 RESID 11 (P): CB 32.043 32.043 31.627 0.416 RESID 12 (V): N 119.341 119.341 116.118 3.223 RESID 12 (V): HA 3.758 3.758 4.095 -0.337 RESID 12 (V): CA 65.103 65.103 63.384 1.719 RESID 12 (V): CB 31.723 31.723 31.834 -0.111 RESID 12 (V): H 7.570 7.570 7.527 0.043 RESID 13 (L): N 116.412 116.412 120.139 -3.727 RESID 13 (L): HA 4.289 4.289 4.744 -0.455 RESID 13 (L): CA 55.820 55.820 55.238 0.582 RESID 13 (L): CB 43.984 43.984 44.450 -0.466 RESID 13 (L): H 6.902 6.902 7.519 -0.617 RESID 14 (G): N 108.651 108.651 107.435 1.216 RESID 14 (G): CA 46.243 46.243 45.047 1.196 RESID 14 (G): H 8.387 8.387 8.549 -0.162 RESID 15 (I): N 109.703 109.703 113.655 -3.952 RESID 15 (I): HA 4.829 4.829 4.740 0.089 RESID 15 (I): CA 58.677 58.677 58.932 -0.255 RESID 15 (I): CB 43.373 43.373 40.299 3.074 RESID 15 (I): H 6.727 6.727 7.414 -0.687 RESID 16 (C): N 120.648 120.648 120.211 0.437 RESID 16 (C): HA 5.192 5.192 5.294 -0.102 RESID 16 (C): CA 55.993 55.993 58.830 -2.837 RESID 16 (C): CB 43.124 43.124 27.167 15.957 RESID 16 (C): H 8.811 8.811 8.709 0.102 RESID 17 (T): N 116.440 116.440 114.964 1.476 RESID 17 (T): HA 4.859 4.859 4.844 0.015 RESID 17 (T): CB 69.862 69.862 71.725 -1.863 RESID 17 (T): H 9.357 9.357 8.890 0.467 RESID 18 (I): N 124.956 124.956 123.787 1.169 RESID 18 (I): HA 3.392 3.392 3.202 0.190 RESID 18 (I): CA 62.208 62.208 61.390 0.818 RESID 18 (I): CB 38.935 38.935 38.346 0.590 RESID 18 (I): H 8.493 8.493 8.361 0.132 RESID 19 (T): N 119.997 119.997 122.457 -2.460 RESID 19 (T): HA 4.331 4.331 4.303 0.028 RESID 19 (T): CA 61.222 61.222 60.631 0.591 RESID 19 (T): CB 69.839 69.839 70.211 -0.372 RESID 19 (T): H 8.060 8.060 7.978 0.082 RESID 20 (L): N 125.150 125.150 128.004 -2.854 RESID 20 (L): HA 4.287 4.287 3.986 0.301 RESID 20 (L): CA 56.119 56.119 57.245 -1.126 RESID 20 (L): CB 42.079 42.079 41.776 0.303 RESID 20 (L): H 8.354 8.354 8.654 -0.300 RESID 21 (S): N 115.796 115.796 113.583 2.213 RESID 21 (S): HA 4.350 4.350 4.151 0.199 RESID 21 (S): CA 58.899 58.899 60.824 -1.925 RESID 21 (S): CB 63.363 63.363 62.679 0.684 RESID 21 (S): H 8.274 8.274 7.609 0.665 RESID 22 (R): N 122.561 122.561 120.924 1.637 RESID 22 (R): HA 4.289 4.289 4.077 0.212 RESID 22 (R): CA 54.946 54.946 58.499 -3.553 RESID 22 (R): CB 30.369 30.369 30.143 0.226 RESID 22 (R): H 8.149 8.149 7.566 0.583 RESID 23 (I): N 121.335 121.335 118.718 2.617 RESID 23 (I): HA 4.001 4.001 3.985 0.016 RESID 23 (I): CA 61.671 61.671 62.959 -1.288 RESID 23 (I): CB 38.383 38.383 37.888 0.495 RESID 23 (I): H 8.002 8.002 7.388 0.614 RESID 24 (E): N 122.372 122.372 117.668 4.704 RESID 24 (E): HA 4.209 4.209 4.445 -0.236 RESID 24 (E): CA 56.115 56.115 56.161 -0.046 RESID 24 (E): CB 29.306 29.306 29.868 -0.562 RESID 24 (E): H 8.317 8.317 8.620 -0.303 RESID 25 (H): N 118.365 118.365 119.891 -1.526 RESID 25 (H): HA 5.022 5.022 5.035 -0.013 RESID 25 (H): CA 52.772 52.772 54.124 -1.352 RESID 25 (H): CB 28.551 28.551 30.808 -2.257 RESID 25 (H): H 8.323 8.323 8.292 0.031 RESID 26 (P): HA 4.468 4.468 4.411 0.057 RESID 26 (P): CA 63.834 63.834 64.657 -0.824 RESID 26 (P): CB 31.936 31.936 32.031 -0.095 RESID 27 (G): N 108.880 108.880 106.580 2.300 RESID 27 (G): CA 45.212 45.212 46.776 -1.565 RESID 27 (G): H 8.594 8.594 8.685 -0.091 RESID 28 (N): N 118.144 118.144 119.854 -1.710 RESID 28 (N): HA 4.665 4.665 4.345 0.320 RESID 28 (N): CA 52.967 52.967 55.486 -2.519 RESID 28 (N): CB 38.579 38.579 38.727 -0.148 RESID 28 (N): H 8.154 8.154 8.452 -0.298 RESID 29 (Y): N 119.962 119.962 117.064 2.898 RESID 29 (Y): HA 4.520 4.520 4.763 -0.243 RESID 29 (Y): CA 57.544 57.544 56.930 0.614 RESID 29 (Y): CB 39.011 39.011 37.337 1.674 RESID 29 (Y): H 8.058 8.058 7.771 0.287 RESID 30 (D): N 120.874 120.874 121.920 -1.046 RESID 30 (D): HA 4.679 4.679 4.477 0.202 RESID 30 (D): CA 52.827 52.827 55.605 -2.778 RESID 30 (D): CB 38.567 38.567 41.208 -2.641 RESID 30 (D): H 8.226 8.226 8.611 -0.385 N HA C CA CB H RESID 4 (Q): 0.584 0.037 ----- 1.572 -1.232 0.588 RESID 5 (P): ----- 0.222 ----- 0.062 -0.037 ----- RESID 6 (G): 1.879 ----- ----- -0.471 ----- 0.371 RESID 7 (Y): 0.316 0.065 ----- -0.130 -0.580 0.681 RESID 8 (A): -1.431 0.007 ----- 0.365 0.131 0.328 RESID 9 (Y): -0.191 0.121 ----- 1.117 0.691 0.384 RESID 10 (N): 2.104 0.198 ----- -0.334 -1.518 -0.324 RESID 11 (P): ----- -0.327 ----- -0.219 0.416 ----- RESID 12 (V): 3.223 -0.337 ----- 1.719 -0.111 0.043 RESID 13 (L): -3.727 -0.455 ----- 0.582 -0.466 -0.617 RESID 14 (G): 1.216 ----- ----- 1.196 ----- -0.162 RESID 15 (I): -3.952 0.089 ----- -0.255 3.074 -0.687 RESID 16 (C): 0.437 -0.102 ----- -2.837 15.957 0.102 RESID 17 (T): 1.476 0.015 ----- ----- -1.863 0.467 RESID 18 (I): 1.169 0.190 ----- 0.818 0.590 0.132 RESID 19 (T): -2.460 0.028 ----- 0.591 -0.372 0.082 RESID 20 (L): -2.854 0.301 ----- -1.126 0.303 -0.300 RESID 21 (S): 2.213 0.199 ----- -1.925 0.684 0.665 RESID 22 (R): 1.637 0.212 ----- -3.553 0.226 0.583 RESID 23 (I): 2.617 0.016 ----- -1.288 0.495 0.614 RESID 24 (E): 4.704 -0.236 ----- -0.046 -0.562 -0.303 RESID 25 (H): -1.526 -0.013 ----- -1.352 -2.257 0.031 RESID 26 (P): ----- 0.057 ----- -0.824 -0.095 ----- RESID 27 (G): 2.300 ----- ----- -1.565 ----- -0.091 RESID 28 (N): -1.710 0.320 ----- -2.519 -0.148 -0.298 RESID 29 (Y): 2.898 -0.243 ----- 0.614 1.674 0.287 RESID 30 (D): -1.046 0.202 ----- -2.778 -2.641 -0.385 DATA CS_STAT_INFO N RMS: 2.324 ppm Count: 25 Average Difference: -0.277 +/- 2.355 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 30 Average Difference: -0.053 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.855 ppm Count: 27 Average Difference: 0.689 +/- 1.755 ppm DATA CS_STAT_INFO CB RMS: 4.211 ppm Count: 25 Average Difference: -0.991 +/- 4.178 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 25 Average Difference: -0.103 +/- 0.408 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.813 -3.199 RESID 3 (C): HA 4.799 4.799 4.537 0.262 RESID 3 (C): CA 51.792 51.792 57.178 -5.386 RESID 3 (C): CB 42.170 42.170 30.226 11.944 RESID 3 (C): H 7.958 7.958 7.583 0.375 RESID 4 (Q): N 121.450 121.450 120.649 0.801 RESID 4 (Q): HA 4.180 4.180 4.160 0.020 RESID 4 (Q): CA 54.557 54.557 52.945 1.612 RESID 4 (Q): CB 27.191 27.191 28.446 -1.255 RESID 4 (Q): H 8.737 8.737 8.144 0.593 RESID 5 (P): HA 4.409 4.409 4.313 0.096 RESID 5 (P): CA 64.354 64.354 64.450 -0.096 RESID 5 (P): CB 31.710 31.710 31.489 0.221 RESID 6 (G): N 111.865 111.865 110.589 1.276 RESID 6 (G): CA 45.063 45.063 45.604 -0.541 RESID 6 (G): H 8.948 8.948 8.706 0.242 RESID 7 (Y): N 120.136 120.136 119.515 0.621 RESID 7 (Y): HA 5.057 5.057 5.048 0.009 RESID 7 (Y): CA 56.393 56.393 56.509 -0.116 RESID 7 (Y): CB 41.345 41.345 42.184 -0.838 RESID 7 (Y): H 8.300 8.300 7.667 0.633 RESID 8 (A): N 121.599 121.599 123.027 -1.428 RESID 8 (A): HA 4.686 4.686 4.702 -0.016 RESID 8 (A): CA 50.942 50.942 50.676 0.266 RESID 8 (A): CB 22.157 22.157 22.154 0.003 RESID 8 (A): H 9.286 9.286 8.827 0.459 RESID 9 (Y): N 124.797 124.797 124.394 0.403 RESID 9 (Y): HA 4.338 4.338 4.232 0.106 RESID 9 (Y): CA 59.315 59.315 58.457 0.858 RESID 9 (Y): CB 38.798 38.798 38.237 0.561 RESID 9 (Y): H 9.112 9.112 8.722 0.390 RESID 10 (N): N 128.087 128.087 125.703 2.384 RESID 10 (N): HA 5.079 5.079 4.931 0.148 RESID 10 (N): CA 49.172 49.172 49.523 -0.351 RESID 10 (N): CB 38.824 38.824 40.086 -1.262 RESID 10 (N): H 8.210 8.210 8.422 -0.212 RESID 11 (P): HA 4.065 4.065 4.150 -0.085 RESID 11 (P): CA 63.988 63.988 64.306 -0.318 RESID 11 (P): CB 32.043 32.043 31.541 0.502 RESID 12 (V): N 119.341 119.341 115.400 3.941 RESID 12 (V): HA 3.758 3.758 4.082 -0.324 RESID 12 (V): CA 65.103 65.103 63.491 1.612 RESID 12 (V): CB 31.723 31.723 31.913 -0.190 RESID 12 (V): H 7.570 7.570 7.493 0.077 RESID 13 (L): N 116.412 116.412 120.013 -3.601 RESID 13 (L): HA 4.289 4.289 4.758 -0.469 RESID 13 (L): CA 55.820 55.820 55.189 0.631 RESID 13 (L): CB 43.984 43.984 44.553 -0.569 RESID 13 (L): H 6.902 6.902 7.726 -0.824 RESID 14 (G): N 108.651 108.651 107.160 1.491 RESID 14 (G): CA 46.243 46.243 45.141 1.102 RESID 14 (G): H 8.387 8.387 8.595 -0.208 RESID 15 (I): N 109.703 109.703 113.899 -4.196 RESID 15 (I): HA 4.829 4.829 4.789 0.040 RESID 15 (I): CA 58.677 58.677 58.954 -0.277 RESID 15 (I): CB 43.373 43.373 40.360 3.013 RESID 15 (I): H 6.727 6.727 7.333 -0.606 RESID 16 (C): N 120.648 120.648 119.690 0.958 RESID 16 (C): HA 5.192 5.192 5.248 -0.056 RESID 16 (C): CA 55.993 55.993 58.708 -2.715 RESID 16 (C): CB 43.124 43.124 27.154 15.970 RESID 16 (C): H 8.811 8.811 8.723 0.088 RESID 17 (T): N 116.440 116.440 114.835 1.605 RESID 17 (T): HA 4.859 4.859 4.922 -0.063 RESID 17 (T): CB 69.862 69.862 72.001 -2.139 RESID 17 (T): H 9.357 9.357 8.924 0.433 RESID 18 (I): N 124.956 124.956 123.977 0.979 RESID 18 (I): HA 3.392 3.392 3.104 0.288 RESID 18 (I): CA 62.208 62.208 62.087 0.121 RESID 18 (I): CB 38.935 38.935 38.391 0.544 RESID 18 (I): H 8.493 8.493 8.451 0.042 RESID 19 (T): N 119.997 119.997 122.544 -2.547 RESID 19 (T): HA 4.331 4.331 4.523 -0.192 RESID 19 (T): CA 61.222 61.222 59.855 1.367 RESID 19 (T): CB 69.839 69.839 70.556 -0.717 RESID 19 (T): H 8.060 8.060 8.238 -0.178 RESID 20 (L): N 125.150 125.150 124.658 0.492 RESID 20 (L): HA 4.287 4.287 4.174 0.113 RESID 20 (L): CA 56.119 56.119 57.258 -1.139 RESID 20 (L): CB 42.079 42.079 42.038 0.041 RESID 20 (L): H 8.354 8.354 8.584 -0.230 RESID 21 (S): N 115.796 115.796 115.100 0.696 RESID 21 (S): HA 4.350 4.350 4.169 0.181 RESID 21 (S): CA 58.899 58.899 61.587 -2.688 RESID 21 (S): CB 63.363 63.363 62.754 0.609 RESID 21 (S): H 8.274 8.274 8.023 0.251 RESID 22 (R): N 122.561 122.561 121.308 1.253 RESID 22 (R): HA 4.289 4.289 4.027 0.262 RESID 22 (R): CA 54.946 54.946 58.635 -3.689 RESID 22 (R): CB 30.369 30.369 30.010 0.359 RESID 22 (R): H 8.149 8.149 7.496 0.653 RESID 23 (I): N 121.335 121.335 119.648 1.687 RESID 23 (I): HA 4.001 4.001 3.828 0.173 RESID 23 (I): CA 61.671 61.671 63.841 -2.170 RESID 23 (I): CB 38.383 38.383 37.704 0.679 RESID 23 (I): H 8.002 8.002 8.352 -0.350 RESID 24 (E): N 122.372 122.372 113.747 8.625 RESID 24 (E): HA 4.209 4.209 4.328 -0.119 RESID 24 (E): CA 56.115 56.115 55.629 0.486 RESID 24 (E): CB 29.306 29.306 30.642 -1.336 RESID 24 (E): H 8.317 8.317 8.483 -0.166 RESID 25 (H): N 118.365 118.365 118.909 -0.544 RESID 25 (H): HA 5.022 5.022 4.890 0.132 RESID 25 (H): CA 52.772 52.772 53.797 -1.024 RESID 25 (H): CB 28.551 28.551 29.379 -0.828 RESID 25 (H): H 8.323 8.323 7.678 0.645 RESID 26 (P): HA 4.468 4.468 4.435 0.033 RESID 26 (P): CA 63.834 63.834 64.192 -0.358 RESID 26 (P): CB 31.936 31.936 31.920 0.016 RESID 27 (G): N 108.880 108.880 106.289 2.591 RESID 27 (G): CA 45.212 45.212 44.973 0.239 RESID 27 (G): H 8.594 8.594 8.366 0.228 RESID 28 (N): N 118.144 118.144 118.519 -0.375 RESID 28 (N): HA 4.665 4.665 4.182 0.483 RESID 28 (N): CA 52.967 52.967 53.755 -0.788 RESID 28 (N): CB 38.579 38.579 37.659 0.920 RESID 28 (N): H 8.154 8.154 7.674 0.480 RESID 29 (Y): N 119.962 119.962 113.514 6.448 RESID 29 (Y): HA 4.520 4.520 4.238 0.282 RESID 29 (Y): CA 57.544 57.544 58.840 -1.296 RESID 29 (Y): CB 39.011 39.011 36.381 2.630 RESID 29 (Y): H 8.058 8.058 7.836 0.222 RESID 30 (D): N 120.874 120.874 116.648 4.226 RESID 30 (D): HA 4.679 4.679 4.297 0.382 RESID 30 (D): CA 52.827 52.827 55.696 -2.869 RESID 30 (D): CB 38.567 38.567 40.132 -1.565 RESID 30 (D): H 8.226 8.226 7.934 0.292 N HA C CA CB H RESID 4 (Q): 0.801 0.020 ----- 1.612 -1.255 0.593 RESID 5 (P): ----- 0.096 ----- -0.096 0.221 ----- RESID 6 (G): 1.276 ----- ----- -0.541 ----- 0.242 RESID 7 (Y): 0.621 0.009 ----- -0.116 -0.838 0.633 RESID 8 (A): -1.428 -0.016 ----- 0.266 0.003 0.459 RESID 9 (Y): 0.403 0.106 ----- 0.858 0.561 0.390 RESID 10 (N): 2.384 0.148 ----- -0.351 -1.262 -0.212 RESID 11 (P): ----- -0.085 ----- -0.318 0.502 ----- RESID 12 (V): 3.941 -0.324 ----- 1.612 -0.190 0.077 RESID 13 (L): -3.601 -0.469 ----- 0.631 -0.569 -0.824 RESID 14 (G): 1.491 ----- ----- 1.102 ----- -0.208 RESID 15 (I): -4.196 0.040 ----- -0.277 3.013 -0.606 RESID 16 (C): 0.958 -0.056 ----- -2.715 15.970 0.088 RESID 17 (T): 1.605 -0.063 ----- ----- -2.139 0.433 RESID 18 (I): 0.979 0.288 ----- 0.121 0.544 0.042 RESID 19 (T): -2.547 -0.192 ----- 1.367 -0.717 -0.178 RESID 20 (L): 0.492 0.113 ----- -1.139 0.041 -0.230 RESID 21 (S): 0.696 0.181 ----- -2.688 0.609 0.251 RESID 22 (R): 1.253 0.262 ----- -3.689 0.359 0.653 RESID 23 (I): 1.687 0.173 ----- -2.170 0.679 -0.350 RESID 24 (E): 8.625 -0.119 ----- 0.486 -1.336 -0.166 RESID 25 (H): -0.544 0.132 ----- -1.024 -0.828 0.645 RESID 26 (P): ----- 0.033 ----- -0.358 0.016 ----- RESID 27 (G): 2.591 ----- ----- 0.239 ----- 0.228 RESID 28 (N): -0.375 0.483 ----- -0.788 0.920 0.480 RESID 29 (Y): 6.448 0.282 ----- -1.296 2.630 0.222 RESID 30 (D): 4.226 0.382 ----- -2.869 -1.565 0.292 DATA CS_STAT_INFO N RMS: 3.008 ppm Count: 25 Average Difference: -0.983 +/- 2.901 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 30 Average Difference: -0.084 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.778 ppm Count: 27 Average Difference: 0.649 +/- 1.687 ppm DATA CS_STAT_INFO CB RMS: 4.150 ppm Count: 25 Average Difference: -1.092 +/- 4.087 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 25 Average Difference: -0.133 +/- 0.396 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 124.102 -3.488 RESID 3 (C): HA 4.799 4.799 4.581 0.218 RESID 3 (C): CA 51.792 51.792 57.275 -5.483 RESID 3 (C): CB 42.170 42.170 30.072 12.098 RESID 3 (C): H 7.958 7.958 7.648 0.310 RESID 4 (Q): N 121.450 121.450 120.923 0.527 RESID 4 (Q): HA 4.180 4.180 4.157 0.023 RESID 4 (Q): CA 54.557 54.557 53.062 1.495 RESID 4 (Q): CB 27.191 27.191 28.409 -1.218 RESID 4 (Q): H 8.737 8.737 8.183 0.554 RESID 5 (P): HA 4.409 4.409 4.234 0.175 RESID 5 (P): CA 64.354 64.354 64.329 0.025 RESID 5 (P): CB 31.710 31.710 31.761 -0.051 RESID 6 (G): N 111.865 111.865 109.237 2.628 RESID 6 (G): CA 45.063 45.063 45.317 -0.254 RESID 6 (G): H 8.948 8.948 8.334 0.614 RESID 7 (Y): N 120.136 120.136 119.389 0.747 RESID 7 (Y): HA 5.057 5.057 5.002 0.055 RESID 7 (Y): CA 56.393 56.393 56.391 0.002 RESID 7 (Y): CB 41.345 41.345 42.189 -0.844 RESID 7 (Y): H 8.300 8.300 7.455 0.845 RESID 8 (A): N 121.599 121.599 122.759 -1.160 RESID 8 (A): HA 4.686 4.686 4.750 -0.064 RESID 8 (A): CA 50.942 50.942 50.720 0.222 RESID 8 (A): CB 22.157 22.157 22.209 -0.052 RESID 8 (A): H 9.286 9.286 8.931 0.355 RESID 9 (Y): N 124.797 124.797 124.436 0.361 RESID 9 (Y): HA 4.338 4.338 4.241 0.097 RESID 9 (Y): CA 59.315 59.315 58.541 0.774 RESID 9 (Y): CB 38.798 38.798 38.250 0.548 RESID 9 (Y): H 9.112 9.112 8.748 0.364 RESID 10 (N): N 128.087 128.087 125.713 2.374 RESID 10 (N): HA 5.079 5.079 4.935 0.144 RESID 10 (N): CA 49.172 49.172 49.527 -0.355 RESID 10 (N): CB 38.824 38.824 40.080 -1.256 RESID 10 (N): H 8.210 8.210 8.418 -0.208 RESID 11 (P): HA 4.065 4.065 4.101 -0.036 RESID 11 (P): CA 63.988 63.988 63.996 -0.008 RESID 11 (P): CB 32.043 32.043 31.507 0.536 RESID 12 (V): N 119.341 119.341 115.564 3.777 RESID 12 (V): HA 3.758 3.758 4.084 -0.326 RESID 12 (V): CA 65.103 65.103 63.314 1.789 RESID 12 (V): CB 31.723 31.723 31.633 0.090 RESID 12 (V): H 7.570 7.570 7.463 0.107 RESID 13 (L): N 116.412 116.412 120.356 -3.944 RESID 13 (L): HA 4.289 4.289 4.665 -0.376 RESID 13 (L): CA 55.820 55.820 55.371 0.449 RESID 13 (L): CB 43.984 43.984 44.617 -0.633 RESID 13 (L): H 6.902 6.902 7.673 -0.771 RESID 14 (G): N 108.651 108.651 106.614 2.037 RESID 14 (G): CA 46.243 46.243 45.192 1.051 RESID 14 (G): H 8.387 8.387 8.460 -0.073 RESID 15 (I): N 109.703 109.703 113.150 -3.447 RESID 15 (I): HA 4.829 4.829 4.777 0.052 RESID 15 (I): CA 58.677 58.677 58.721 -0.044 RESID 15 (I): CB 43.373 43.373 40.314 3.059 RESID 15 (I): H 6.727 6.727 7.294 -0.567 RESID 16 (C): N 120.648 120.648 120.421 0.227 RESID 16 (C): HA 5.192 5.192 5.264 -0.072 RESID 16 (C): CA 55.993 55.993 58.588 -2.595 RESID 16 (C): CB 43.124 43.124 27.137 15.987 RESID 16 (C): H 8.811 8.811 8.658 0.153 RESID 17 (T): N 116.440 116.440 115.327 1.113 RESID 17 (T): HA 4.859 4.859 4.832 0.027 RESID 17 (T): CB 69.862 69.862 71.683 -1.821 RESID 17 (T): H 9.357 9.357 8.919 0.438 RESID 18 (I): N 124.956 124.956 123.904 1.052 RESID 18 (I): HA 3.392 3.392 3.106 0.286 RESID 18 (I): CA 62.208 62.208 61.842 0.366 RESID 18 (I): CB 38.935 38.935 38.364 0.571 RESID 18 (I): H 8.493 8.493 8.428 0.065 RESID 19 (T): N 119.997 119.997 122.019 -2.022 RESID 19 (T): HA 4.331 4.331 4.450 -0.119 RESID 19 (T): CA 61.222 61.222 59.552 1.670 RESID 19 (T): CB 69.839 69.839 70.589 -0.750 RESID 19 (T): H 8.060 8.060 7.936 0.124 RESID 20 (L): N 125.150 125.150 123.923 1.227 RESID 20 (L): HA 4.287 4.287 4.169 0.118 RESID 20 (L): CA 56.119 56.119 57.411 -1.292 RESID 20 (L): CB 42.079 42.079 41.748 0.331 RESID 20 (L): H 8.354 8.354 8.683 -0.329 RESID 21 (S): N 115.796 115.796 114.415 1.381 RESID 21 (S): HA 4.350 4.350 4.318 0.032 RESID 21 (S): CA 58.899 58.899 60.716 -1.817 RESID 21 (S): CB 63.363 63.363 63.189 0.174 RESID 21 (S): H 8.274 8.274 8.315 -0.041 RESID 22 (R): N 122.561 122.561 121.247 1.314 RESID 22 (R): HA 4.289 4.289 3.975 0.314 RESID 22 (R): CA 54.946 54.946 58.094 -3.148 RESID 22 (R): CB 30.369 30.369 29.246 1.123 RESID 22 (R): H 8.149 8.149 7.630 0.519 RESID 23 (I): N 121.335 121.335 120.984 0.351 RESID 23 (I): HA 4.001 4.001 3.835 0.166 RESID 23 (I): CA 61.671 61.671 63.671 -2.000 RESID 23 (I): CB 38.383 38.383 38.124 0.259 RESID 23 (I): H 8.002 8.002 7.872 0.130 RESID 24 (E): N 122.372 122.372 116.116 6.256 RESID 24 (E): HA 4.209 4.209 4.392 -0.183 RESID 24 (E): CA 56.115 56.115 55.570 0.545 RESID 24 (E): CB 29.306 29.306 29.276 0.030 RESID 24 (E): H 8.317 8.317 8.403 -0.086 RESID 25 (H): N 118.365 118.365 119.728 -1.363 RESID 25 (H): HA 5.022 5.022 5.034 -0.012 RESID 25 (H): CA 52.772 52.772 54.368 -1.596 RESID 25 (H): CB 28.551 28.551 29.812 -1.261 RESID 25 (H): H 8.323 8.323 7.929 0.394 RESID 26 (P): HA 4.468 4.468 4.606 -0.138 RESID 26 (P): CA 63.834 63.834 64.023 -0.189 RESID 26 (P): CB 31.936 31.936 31.795 0.141 RESID 27 (G): N 108.880 108.880 107.776 1.104 RESID 27 (G): CA 45.212 45.212 46.341 -1.129 RESID 27 (G): H 8.594 8.594 8.680 -0.086 RESID 28 (N): N 118.144 118.144 120.525 -2.381 RESID 28 (N): HA 4.665 4.665 4.521 0.144 RESID 28 (N): CA 52.967 52.967 55.316 -2.349 RESID 28 (N): CB 38.579 38.579 38.255 0.324 RESID 28 (N): H 8.154 8.154 8.024 0.130 RESID 29 (Y): N 119.962 119.962 115.783 4.179 RESID 29 (Y): HA 4.520 4.520 4.676 -0.156 RESID 29 (Y): CA 57.544 57.544 56.574 0.970 RESID 29 (Y): CB 39.011 39.011 38.195 0.816 RESID 29 (Y): H 8.058 8.058 7.906 0.152 RESID 30 (D): N 120.874 120.874 122.556 -1.682 RESID 30 (D): HA 4.679 4.679 4.684 -0.005 RESID 30 (D): CA 52.827 52.827 53.697 -0.870 RESID 30 (D): CB 38.567 38.567 39.613 -1.046 RESID 30 (D): H 8.226 8.226 7.657 0.569 N HA C CA CB H RESID 4 (Q): 0.527 0.023 ----- 1.495 -1.218 0.554 RESID 5 (P): ----- 0.175 ----- 0.025 -0.051 ----- RESID 6 (G): 2.628 ----- ----- -0.254 ----- 0.614 RESID 7 (Y): 0.747 0.055 ----- 0.002 -0.844 0.845 RESID 8 (A): -1.160 -0.064 ----- 0.222 -0.052 0.355 RESID 9 (Y): 0.361 0.097 ----- 0.774 0.548 0.364 RESID 10 (N): 2.374 0.144 ----- -0.355 -1.256 -0.208 RESID 11 (P): ----- -0.036 ----- -0.008 0.536 ----- RESID 12 (V): 3.777 -0.326 ----- 1.789 0.090 0.107 RESID 13 (L): -3.944 -0.376 ----- 0.449 -0.633 -0.771 RESID 14 (G): 2.037 ----- ----- 1.051 ----- -0.073 RESID 15 (I): -3.447 0.052 ----- -0.044 3.059 -0.567 RESID 16 (C): 0.227 -0.072 ----- -2.595 15.987 0.153 RESID 17 (T): 1.113 0.027 ----- ----- -1.821 0.438 RESID 18 (I): 1.052 0.286 ----- 0.366 0.571 0.065 RESID 19 (T): -2.022 -0.119 ----- 1.670 -0.750 0.124 RESID 20 (L): 1.227 0.118 ----- -1.292 0.331 -0.329 RESID 21 (S): 1.381 0.032 ----- -1.817 0.174 -0.041 RESID 22 (R): 1.314 0.314 ----- -3.148 1.123 0.519 RESID 23 (I): 0.351 0.166 ----- -2.000 0.259 0.130 RESID 24 (E): 6.256 -0.183 ----- 0.545 0.030 -0.086 RESID 25 (H): -1.363 -0.012 ----- -1.596 -1.261 0.394 RESID 26 (P): ----- -0.138 ----- -0.189 0.141 ----- RESID 27 (G): 1.104 ----- ----- -1.129 ----- -0.086 RESID 28 (N): -2.381 0.144 ----- -2.349 0.324 0.130 RESID 29 (Y): 4.179 -0.156 ----- 0.970 0.816 0.152 RESID 30 (D): -1.682 -0.005 ----- -0.870 -1.046 0.569 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 25 Average Difference: -0.447 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 30 Average Difference: -0.057 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.695 ppm Count: 27 Average Difference: 0.510 +/- 1.647 ppm DATA CS_STAT_INFO CB RMS: 4.124 ppm Count: 25 Average Difference: -1.086 +/- 4.061 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 25 Average Difference: -0.146 +/- 0.374 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.933 -3.319 RESID 3 (C): HA 4.799 4.799 4.527 0.272 RESID 3 (C): CA 51.792 51.792 57.224 -5.432 RESID 3 (C): CB 42.170 42.170 30.078 12.092 RESID 3 (C): H 7.958 7.958 7.669 0.289 RESID 4 (Q): N 121.450 121.450 121.492 -0.042 RESID 4 (Q): HA 4.180 4.180 4.053 0.127 RESID 4 (Q): CA 54.557 54.557 53.457 1.100 RESID 4 (Q): CB 27.191 27.191 28.169 -0.979 RESID 4 (Q): H 8.737 8.737 8.183 0.554 RESID 5 (P): HA 4.409 4.409 4.366 0.043 RESID 5 (P): CA 64.354 64.354 64.197 0.157 RESID 5 (P): CB 31.710 31.710 31.979 -0.269 RESID 6 (G): N 111.865 111.865 110.000 1.865 RESID 6 (G): CA 45.063 45.063 45.281 -0.218 RESID 6 (G): H 8.948 8.948 8.659 0.289 RESID 7 (Y): N 120.136 120.136 119.774 0.362 RESID 7 (Y): HA 5.057 5.057 4.983 0.074 RESID 7 (Y): CA 56.393 56.393 56.541 -0.147 RESID 7 (Y): CB 41.345 41.345 41.912 -0.567 RESID 7 (Y): H 8.300 8.300 7.581 0.719 RESID 8 (A): N 121.599 121.599 122.667 -1.068 RESID 8 (A): HA 4.686 4.686 4.708 -0.022 RESID 8 (A): CA 50.942 50.942 50.629 0.313 RESID 8 (A): CB 22.157 22.157 22.153 0.004 RESID 8 (A): H 9.286 9.286 8.946 0.340 RESID 9 (Y): N 124.797 124.797 124.352 0.445 RESID 9 (Y): HA 4.338 4.338 4.258 0.080 RESID 9 (Y): CA 59.315 59.315 58.413 0.902 RESID 9 (Y): CB 38.798 38.798 38.303 0.495 RESID 9 (Y): H 9.112 9.112 8.728 0.384 RESID 10 (N): N 128.087 128.087 125.699 2.388 RESID 10 (N): HA 5.079 5.079 4.936 0.143 RESID 10 (N): CA 49.172 49.172 49.520 -0.348 RESID 10 (N): CB 38.824 38.824 40.075 -1.251 RESID 10 (N): H 8.210 8.210 8.381 -0.171 RESID 11 (P): HA 4.065 4.065 4.116 -0.051 RESID 11 (P): CA 63.988 63.988 64.121 -0.133 RESID 11 (P): CB 32.043 32.043 31.550 0.493 RESID 12 (V): N 119.341 119.341 115.206 4.135 RESID 12 (V): HA 3.758 3.758 4.039 -0.281 RESID 12 (V): CA 65.103 65.103 63.252 1.851 RESID 12 (V): CB 31.723 31.723 32.063 -0.340 RESID 12 (V): H 7.570 7.570 7.526 0.044 RESID 13 (L): N 116.412 116.412 120.218 -3.806 RESID 13 (L): HA 4.289 4.289 4.719 -0.430 RESID 13 (L): CA 55.820 55.820 55.292 0.528 RESID 13 (L): CB 43.984 43.984 44.685 -0.701 RESID 13 (L): H 6.902 6.902 7.696 -0.794 RESID 14 (G): N 108.651 108.651 106.750 1.901 RESID 14 (G): CA 46.243 46.243 45.200 1.042 RESID 14 (G): H 8.387 8.387 8.438 -0.051 RESID 15 (I): N 109.703 109.703 113.109 -3.406 RESID 15 (I): HA 4.829 4.829 4.776 0.053 RESID 15 (I): CA 58.677 58.677 58.698 -0.021 RESID 15 (I): CB 43.373 43.373 40.403 2.970 RESID 15 (I): H 6.727 6.727 7.294 -0.567 RESID 16 (C): N 120.648 120.648 120.236 0.412 RESID 16 (C): HA 5.192 5.192 5.351 -0.159 RESID 16 (C): CA 55.993 55.993 58.401 -2.408 RESID 16 (C): CB 43.124 43.124 27.033 16.091 RESID 16 (C): H 8.811 8.811 8.683 0.128 RESID 17 (T): N 116.440 116.440 114.501 1.939 RESID 17 (T): HA 4.859 4.859 4.816 0.043 RESID 17 (T): CB 69.862 69.862 70.965 -1.103 RESID 17 (T): H 9.357 9.357 9.099 0.258 RESID 18 (I): N 124.956 124.956 123.162 1.794 RESID 18 (I): HA 3.392 3.392 3.014 0.378 RESID 18 (I): CA 62.208 62.208 61.638 0.570 RESID 18 (I): CB 38.935 38.935 38.528 0.407 RESID 18 (I): H 8.493 8.493 8.271 0.222 RESID 19 (T): N 119.997 119.997 121.915 -1.918 RESID 19 (T): HA 4.331 4.331 4.430 -0.099 RESID 19 (T): CA 61.222 61.222 60.385 0.837 RESID 19 (T): CB 69.839 69.839 70.554 -0.715 RESID 19 (T): H 8.060 8.060 7.837 0.223 RESID 20 (L): N 125.150 125.150 128.098 -2.948 RESID 20 (L): HA 4.287 4.287 4.116 0.171 RESID 20 (L): CA 56.119 56.119 57.426 -1.308 RESID 20 (L): CB 42.079 42.079 42.030 0.049 RESID 20 (L): H 8.354 8.354 8.833 -0.479 RESID 21 (S): N 115.796 115.796 114.716 1.080 RESID 21 (S): HA 4.350 4.350 4.302 0.048 RESID 21 (S): CA 58.899 58.899 60.976 -2.077 RESID 21 (S): CB 63.363 63.363 62.699 0.664 RESID 21 (S): H 8.274 8.274 8.139 0.135 RESID 22 (R): N 122.561 122.561 121.655 0.906 RESID 22 (R): HA 4.289 4.289 4.025 0.264 RESID 22 (R): CA 54.946 54.946 58.646 -3.700 RESID 22 (R): CB 30.369 30.369 30.122 0.247 RESID 22 (R): H 8.149 8.149 7.629 0.520 RESID 23 (I): N 121.335 121.335 118.887 2.448 RESID 23 (I): HA 4.001 4.001 3.813 0.188 RESID 23 (I): CA 61.671 61.671 63.728 -2.057 RESID 23 (I): CB 38.383 38.383 37.614 0.769 RESID 23 (I): H 8.002 8.002 7.588 0.414 RESID 24 (E): N 122.372 122.372 113.581 8.791 RESID 24 (E): HA 4.209 4.209 4.368 -0.159 RESID 24 (E): CA 56.115 56.115 55.490 0.625 RESID 24 (E): CB 29.306 29.306 30.976 -1.670 RESID 24 (E): H 8.317 8.317 8.480 -0.163 RESID 25 (H): N 118.365 118.365 118.905 -0.540 RESID 25 (H): HA 5.022 5.022 4.884 0.138 RESID 25 (H): CA 52.772 52.772 53.814 -1.042 RESID 25 (H): CB 28.551 28.551 29.406 -0.855 RESID 25 (H): H 8.323 8.323 7.616 0.707 RESID 26 (P): HA 4.468 4.468 4.388 0.080 RESID 26 (P): CA 63.834 63.834 64.034 -0.200 RESID 26 (P): CB 31.936 31.936 31.785 0.151 RESID 27 (G): N 108.880 108.880 105.815 3.065 RESID 27 (G): CA 45.212 45.212 45.178 0.034 RESID 27 (G): H 8.594 8.594 8.553 0.041 RESID 28 (N): N 118.144 118.144 117.311 0.833 RESID 28 (N): HA 4.665 4.665 4.262 0.403 RESID 28 (N): CA 52.967 52.967 53.595 -0.628 RESID 28 (N): CB 38.579 38.579 37.271 1.308 RESID 28 (N): H 8.154 8.154 7.679 0.475 RESID 29 (Y): N 119.962 119.962 112.452 7.510 RESID 29 (Y): HA 4.520 4.520 4.211 0.309 RESID 29 (Y): CA 57.544 57.544 58.870 -1.326 RESID 29 (Y): CB 39.011 39.011 36.087 2.924 RESID 29 (Y): H 8.058 8.058 7.786 0.272 RESID 30 (D): N 120.874 120.874 116.094 4.780 RESID 30 (D): HA 4.679 4.679 4.221 0.458 RESID 30 (D): CA 52.827 52.827 55.694 -2.867 RESID 30 (D): CB 38.567 38.567 39.998 -1.431 RESID 30 (D): H 8.226 8.226 7.971 0.255 N HA C CA CB H RESID 4 (Q): -0.042 0.127 ----- 1.100 -0.979 0.554 RESID 5 (P): ----- 0.043 ----- 0.157 -0.269 ----- RESID 6 (G): 1.865 ----- ----- -0.218 ----- 0.289 RESID 7 (Y): 0.362 0.074 ----- -0.147 -0.567 0.719 RESID 8 (A): -1.068 -0.022 ----- 0.313 0.004 0.340 RESID 9 (Y): 0.445 0.080 ----- 0.902 0.495 0.384 RESID 10 (N): 2.388 0.143 ----- -0.348 -1.251 -0.171 RESID 11 (P): ----- -0.051 ----- -0.133 0.493 ----- RESID 12 (V): 4.135 -0.281 ----- 1.851 -0.340 0.044 RESID 13 (L): -3.806 -0.430 ----- 0.528 -0.701 -0.794 RESID 14 (G): 1.901 ----- ----- 1.042 ----- -0.051 RESID 15 (I): -3.406 0.053 ----- -0.021 2.970 -0.567 RESID 16 (C): 0.412 -0.159 ----- -2.408 16.091 0.128 RESID 17 (T): 1.939 0.043 ----- ----- -1.103 0.258 RESID 18 (I): 1.794 0.378 ----- 0.570 0.407 0.222 RESID 19 (T): -1.918 -0.099 ----- 0.837 -0.715 0.223 RESID 20 (L): -2.948 0.171 ----- -1.308 0.049 -0.479 RESID 21 (S): 1.080 0.048 ----- -2.077 0.664 0.135 RESID 22 (R): 0.906 0.264 ----- -3.700 0.247 0.520 RESID 23 (I): 2.448 0.188 ----- -2.057 0.769 0.414 RESID 24 (E): 8.791 -0.159 ----- 0.625 -1.670 -0.163 RESID 25 (H): -0.540 0.138 ----- -1.042 -0.855 0.707 RESID 26 (P): ----- 0.080 ----- -0.200 0.151 ----- RESID 27 (G): 3.065 ----- ----- 0.034 ----- 0.041 RESID 28 (N): 0.833 0.403 ----- -0.628 1.308 0.475 RESID 29 (Y): 7.510 0.309 ----- -1.326 2.924 0.272 RESID 30 (D): 4.780 0.458 ----- -2.867 -1.431 0.255 DATA CS_STAT_INFO N RMS: 3.243 ppm Count: 25 Average Difference: -1.104 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 30 Average Difference: -0.094 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.714 ppm Count: 27 Average Difference: 0.591 +/- 1.640 ppm DATA CS_STAT_INFO CB RMS: 4.180 ppm Count: 25 Average Difference: -1.151 +/- 4.101 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 25 Average Difference: -0.162 +/- 0.373 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.462 -2.848 RESID 3 (C): HA 4.799 4.799 4.540 0.259 RESID 3 (C): CA 51.792 51.792 57.831 -6.039 RESID 3 (C): CB 42.170 42.170 29.742 12.428 RESID 3 (C): H 7.958 7.958 7.575 0.383 RESID 4 (Q): N 121.450 121.450 120.735 0.715 RESID 4 (Q): HA 4.180 4.180 4.189 -0.009 RESID 4 (Q): CA 54.557 54.557 53.005 1.552 RESID 4 (Q): CB 27.191 27.191 28.466 -1.275 RESID 4 (Q): H 8.737 8.737 8.187 0.550 RESID 5 (P): HA 4.409 4.409 4.296 0.113 RESID 5 (P): CA 64.354 64.354 64.257 0.096 RESID 5 (P): CB 31.710 31.710 31.801 -0.091 RESID 6 (G): N 111.865 111.865 110.787 1.078 RESID 6 (G): CA 45.063 45.063 45.674 -0.611 RESID 6 (G): H 8.948 8.948 8.730 0.218 RESID 7 (Y): N 120.136 120.136 119.809 0.327 RESID 7 (Y): HA 5.057 5.057 5.178 -0.121 RESID 7 (Y): CA 56.393 56.393 56.536 -0.143 RESID 7 (Y): CB 41.345 41.345 42.149 -0.804 RESID 7 (Y): H 8.300 8.300 7.692 0.608 RESID 8 (A): N 121.599 121.599 122.701 -1.102 RESID 8 (A): HA 4.686 4.686 4.703 -0.017 RESID 8 (A): CA 50.942 50.942 50.661 0.281 RESID 8 (A): CB 22.157 22.157 22.175 -0.018 RESID 8 (A): H 9.286 9.286 9.064 0.222 RESID 9 (Y): N 124.797 124.797 124.592 0.205 RESID 9 (Y): HA 4.338 4.338 4.245 0.093 RESID 9 (Y): CA 59.315 59.315 58.304 1.011 RESID 9 (Y): CB 38.798 38.798 38.135 0.663 RESID 9 (Y): H 9.112 9.112 8.723 0.389 RESID 10 (N): N 128.087 128.087 125.877 2.210 RESID 10 (N): HA 5.079 5.079 4.892 0.187 RESID 10 (N): CA 49.172 49.172 49.501 -0.329 RESID 10 (N): CB 38.824 38.824 40.392 -1.567 RESID 10 (N): H 8.210 8.210 8.676 -0.466 RESID 11 (P): HA 4.065 4.065 4.348 -0.283 RESID 11 (P): CA 63.988 63.988 63.950 0.037 RESID 11 (P): CB 32.043 32.043 31.641 0.402 RESID 12 (V): N 119.341 119.341 116.088 3.253 RESID 12 (V): HA 3.758 3.758 4.105 -0.347 RESID 12 (V): CA 65.103 65.103 63.292 1.811 RESID 12 (V): CB 31.723 31.723 31.632 0.091 RESID 12 (V): H 7.570 7.570 7.511 0.059 RESID 13 (L): N 116.412 116.412 120.360 -3.948 RESID 13 (L): HA 4.289 4.289 4.680 -0.391 RESID 13 (L): CA 55.820 55.820 55.359 0.461 RESID 13 (L): CB 43.984 43.984 44.679 -0.695 RESID 13 (L): H 6.902 6.902 7.533 -0.631 RESID 14 (G): N 108.651 108.651 106.650 2.001 RESID 14 (G): CA 46.243 46.243 45.210 1.033 RESID 14 (G): H 8.387 8.387 8.451 -0.064 RESID 15 (I): N 109.703 109.703 113.058 -3.355 RESID 15 (I): HA 4.829 4.829 4.752 0.077 RESID 15 (I): CA 58.677 58.677 58.820 -0.143 RESID 15 (I): CB 43.373 43.373 40.132 3.241 RESID 15 (I): H 6.727 6.727 7.381 -0.654 RESID 16 (C): N 120.648 120.648 119.854 0.794 RESID 16 (C): HA 5.192 5.192 5.358 -0.166 RESID 16 (C): CA 55.993 55.993 58.518 -2.525 RESID 16 (C): CB 43.124 43.124 27.456 15.668 RESID 16 (C): H 8.811 8.811 8.720 0.091 RESID 17 (T): N 116.440 116.440 115.438 1.002 RESID 17 (T): HA 4.859 4.859 4.856 0.003 RESID 17 (T): CB 69.862 69.862 71.130 -1.268 RESID 17 (T): H 9.357 9.357 9.213 0.144 RESID 18 (I): N 124.956 124.956 122.864 2.092 RESID 18 (I): HA 3.392 3.392 3.152 0.240 RESID 18 (I): CA 62.208 62.208 61.656 0.552 RESID 18 (I): CB 38.935 38.935 38.261 0.674 RESID 18 (I): H 8.493 8.493 8.327 0.166 RESID 19 (T): N 119.997 119.997 122.314 -2.317 RESID 19 (T): HA 4.331 4.331 4.439 -0.108 RESID 19 (T): CA 61.222 61.222 60.118 1.104 RESID 19 (T): CB 69.839 69.839 70.450 -0.611 RESID 19 (T): H 8.060 8.060 8.253 -0.193 RESID 20 (L): N 125.150 125.150 125.455 -0.305 RESID 20 (L): HA 4.287 4.287 4.225 0.062 RESID 20 (L): CA 56.119 56.119 57.297 -1.178 RESID 20 (L): CB 42.079 42.079 41.212 0.867 RESID 20 (L): H 8.354 8.354 8.805 -0.451 RESID 21 (S): N 115.796 115.796 114.322 1.474 RESID 21 (S): HA 4.350 4.350 4.320 0.030 RESID 21 (S): CA 58.899 58.899 60.439 -1.540 RESID 21 (S): CB 63.363 63.363 63.136 0.227 RESID 21 (S): H 8.274 8.274 8.324 -0.050 RESID 22 (R): N 122.561 122.561 122.073 0.488 RESID 22 (R): HA 4.289 4.289 4.108 0.181 RESID 22 (R): CA 54.946 54.946 58.480 -3.534 RESID 22 (R): CB 30.369 30.369 29.953 0.416 RESID 22 (R): H 8.149 8.149 7.623 0.526 RESID 23 (I): N 121.335 121.335 118.497 2.838 RESID 23 (I): HA 4.001 4.001 3.658 0.343 RESID 23 (I): CA 61.671 61.671 64.081 -2.410 RESID 23 (I): CB 38.383 38.383 37.985 0.398 RESID 23 (I): H 8.002 8.002 7.788 0.214 RESID 24 (E): N 122.372 122.372 114.941 7.431 RESID 24 (E): HA 4.209 4.209 4.325 -0.116 RESID 24 (E): CA 56.115 56.115 55.651 0.464 RESID 24 (E): CB 29.306 29.306 31.742 -2.436 RESID 24 (E): H 8.317 8.317 8.259 0.058 RESID 25 (H): N 118.365 118.365 117.914 0.451 RESID 25 (H): HA 5.022 5.022 4.556 0.466 RESID 25 (H): CA 52.772 52.772 55.669 -2.897 RESID 25 (H): CB 28.551 28.551 27.938 0.613 RESID 25 (H): H 8.323 8.323 8.148 0.175 RESID 26 (P): HA 4.468 4.468 4.378 0.090 RESID 26 (P): CA 63.834 63.834 65.351 -1.517 RESID 26 (P): CB 31.936 31.936 31.782 0.154 RESID 27 (G): N 108.880 108.880 105.367 3.513 RESID 27 (G): CA 45.212 45.212 47.003 -1.791 RESID 27 (G): H 8.594 8.594 8.762 -0.168 RESID 28 (N): N 118.144 118.144 119.514 -1.370 RESID 28 (N): HA 4.665 4.665 4.523 0.142 RESID 28 (N): CA 52.967 52.967 55.040 -2.073 RESID 28 (N): CB 38.579 38.579 38.650 -0.071 RESID 28 (N): H 8.154 8.154 7.930 0.224 RESID 29 (Y): N 119.962 119.962 115.869 4.093 RESID 29 (Y): HA 4.520 4.520 4.575 -0.055 RESID 29 (Y): CA 57.544 57.544 58.449 -0.905 RESID 29 (Y): CB 39.011 39.011 38.944 0.067 RESID 29 (Y): H 8.058 8.058 7.659 0.399 RESID 30 (D): N 120.874 120.874 118.780 2.094 RESID 30 (D): HA 4.679 4.679 4.324 0.355 RESID 30 (D): CA 52.827 52.827 54.745 -1.918 RESID 30 (D): CB 38.567 38.567 39.620 -1.053 RESID 30 (D): H 8.226 8.226 7.865 0.361 N HA C CA CB H RESID 4 (Q): 0.715 -0.009 ----- 1.552 -1.275 0.550 RESID 5 (P): ----- 0.113 ----- 0.096 -0.091 ----- RESID 6 (G): 1.078 ----- ----- -0.611 ----- 0.218 RESID 7 (Y): 0.327 -0.121 ----- -0.143 -0.804 0.608 RESID 8 (A): -1.102 -0.017 ----- 0.281 -0.018 0.222 RESID 9 (Y): 0.205 0.093 ----- 1.011 0.663 0.389 RESID 10 (N): 2.210 0.187 ----- -0.329 -1.567 -0.466 RESID 11 (P): ----- -0.283 ----- 0.037 0.402 ----- RESID 12 (V): 3.253 -0.347 ----- 1.811 0.091 0.059 RESID 13 (L): -3.948 -0.391 ----- 0.461 -0.695 -0.631 RESID 14 (G): 2.001 ----- ----- 1.033 ----- -0.064 RESID 15 (I): -3.355 0.077 ----- -0.143 3.241 -0.654 RESID 16 (C): 0.794 -0.166 ----- -2.525 15.668 0.091 RESID 17 (T): 1.002 0.003 ----- ----- -1.268 0.144 RESID 18 (I): 2.092 0.240 ----- 0.552 0.674 0.166 RESID 19 (T): -2.317 -0.108 ----- 1.104 -0.611 -0.193 RESID 20 (L): -0.305 0.062 ----- -1.178 0.867 -0.451 RESID 21 (S): 1.474 0.030 ----- -1.540 0.227 -0.050 RESID 22 (R): 0.488 0.181 ----- -3.534 0.416 0.526 RESID 23 (I): 2.838 0.343 ----- -2.410 0.398 0.214 RESID 24 (E): 7.431 -0.116 ----- 0.464 -2.436 0.058 RESID 25 (H): 0.451 0.466 ----- -2.897 0.613 0.175 RESID 26 (P): ----- 0.090 ----- -1.517 0.154 ----- RESID 27 (G): 3.513 ----- ----- -1.791 ----- -0.168 RESID 28 (N): -1.370 0.142 ----- -2.073 -0.071 0.224 RESID 29 (Y): 4.093 -0.055 ----- -0.905 0.067 0.399 RESID 30 (D): 2.094 0.355 ----- -1.918 -1.053 0.361 DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 25 Average Difference: -0.833 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 30 Average Difference: -0.049 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.905 ppm Count: 27 Average Difference: 0.783 +/- 1.769 ppm DATA CS_STAT_INFO CB RMS: 4.134 ppm Count: 25 Average Difference: -1.041 +/- 4.084 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 25 Average Difference: -0.084 +/- 0.351 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.473 -2.859 RESID 3 (C): HA 4.799 4.799 4.529 0.270 RESID 3 (C): CA 51.792 51.792 57.822 -6.030 RESID 3 (C): CB 42.170 42.170 29.786 12.384 RESID 3 (C): H 7.958 7.958 7.598 0.360 RESID 4 (Q): N 121.450 121.450 120.657 0.793 RESID 4 (Q): HA 4.180 4.180 4.179 0.001 RESID 4 (Q): CA 54.557 54.557 52.964 1.593 RESID 4 (Q): CB 27.191 27.191 28.483 -1.292 RESID 4 (Q): H 8.737 8.737 8.166 0.571 RESID 5 (P): HA 4.409 4.409 4.230 0.179 RESID 5 (P): CA 64.354 64.354 64.241 0.113 RESID 5 (P): CB 31.710 31.710 31.809 -0.099 RESID 6 (G): N 111.865 111.865 110.443 1.422 RESID 6 (G): CA 45.063 45.063 45.917 -0.854 RESID 6 (G): H 8.948 8.948 8.671 0.277 RESID 7 (Y): N 120.136 120.136 119.655 0.481 RESID 7 (Y): HA 5.057 5.057 5.047 0.010 RESID 7 (Y): CA 56.393 56.393 56.538 -0.145 RESID 7 (Y): CB 41.345 41.345 42.115 -0.770 RESID 7 (Y): H 8.300 8.300 7.628 0.672 RESID 8 (A): N 121.599 121.599 122.840 -1.241 RESID 8 (A): HA 4.686 4.686 4.666 0.020 RESID 8 (A): CA 50.942 50.942 50.610 0.332 RESID 8 (A): CB 22.157 22.157 22.082 0.075 RESID 8 (A): H 9.286 9.286 8.947 0.339 RESID 9 (Y): N 124.797 124.797 124.708 0.089 RESID 9 (Y): HA 4.338 4.338 4.224 0.114 RESID 9 (Y): CA 59.315 59.315 58.269 1.046 RESID 9 (Y): CB 38.798 38.798 38.124 0.674 RESID 9 (Y): H 9.112 9.112 8.706 0.406 RESID 10 (N): N 128.087 128.087 125.891 2.196 RESID 10 (N): HA 5.079 5.079 4.877 0.202 RESID 10 (N): CA 49.172 49.172 49.482 -0.310 RESID 10 (N): CB 38.824 38.824 40.360 -1.536 RESID 10 (N): H 8.210 8.210 8.676 -0.466 RESID 11 (P): HA 4.065 4.065 4.361 -0.296 RESID 11 (P): CA 63.988 63.988 64.172 -0.184 RESID 11 (P): CB 32.043 32.043 31.662 0.381 RESID 12 (V): N 119.341 119.341 115.774 3.567 RESID 12 (V): HA 3.758 3.758 4.063 -0.305 RESID 12 (V): CA 65.103 65.103 63.417 1.686 RESID 12 (V): CB 31.723 31.723 32.066 -0.343 RESID 12 (V): H 7.570 7.570 7.557 0.013 RESID 13 (L): N 116.412 116.412 120.218 -3.806 RESID 13 (L): HA 4.289 4.289 4.753 -0.464 RESID 13 (L): CA 55.820 55.820 55.267 0.553 RESID 13 (L): CB 43.984 43.984 44.487 -0.503 RESID 13 (L): H 6.902 6.902 7.541 -0.639 RESID 14 (G): N 108.651 108.651 106.544 2.107 RESID 14 (G): CA 46.243 46.243 45.197 1.046 RESID 14 (G): H 8.387 8.387 8.431 -0.044 RESID 15 (I): N 109.703 109.703 112.983 -3.280 RESID 15 (I): HA 4.829 4.829 4.747 0.082 RESID 15 (I): CA 58.677 58.677 58.831 -0.155 RESID 15 (I): CB 43.373 43.373 40.122 3.251 RESID 15 (I): H 6.727 6.727 7.379 -0.652 RESID 16 (C): N 120.648 120.648 120.367 0.281 RESID 16 (C): HA 5.192 5.192 5.388 -0.196 RESID 16 (C): CA 55.993 55.993 58.483 -2.490 RESID 16 (C): CB 43.124 43.124 27.252 15.872 RESID 16 (C): H 8.811 8.811 8.654 0.157 RESID 17 (T): N 116.440 116.440 115.255 1.185 RESID 17 (T): HA 4.859 4.859 4.854 0.005 RESID 17 (T): CB 69.862 69.862 71.658 -1.796 RESID 17 (T): H 9.357 9.357 8.957 0.400 RESID 18 (I): N 124.956 124.956 123.674 1.282 RESID 18 (I): HA 3.392 3.392 3.163 0.229 RESID 18 (I): CA 62.208 62.208 61.508 0.700 RESID 18 (I): CB 38.935 38.935 38.276 0.659 RESID 18 (I): H 8.493 8.493 8.411 0.082 RESID 19 (T): N 119.997 119.997 121.952 -1.955 RESID 19 (T): HA 4.331 4.331 4.440 -0.109 RESID 19 (T): CA 61.222 61.222 60.048 1.174 RESID 19 (T): CB 69.839 69.839 70.588 -0.749 RESID 19 (T): H 8.060 8.060 8.050 0.010 RESID 20 (L): N 125.150 125.150 127.057 -1.907 RESID 20 (L): HA 4.287 4.287 4.068 0.219 RESID 20 (L): CA 56.119 56.119 57.260 -1.141 RESID 20 (L): CB 42.079 42.079 41.972 0.106 RESID 20 (L): H 8.354 8.354 8.818 -0.464 RESID 21 (S): N 115.796 115.796 114.778 1.018 RESID 21 (S): HA 4.350 4.350 4.010 0.340 RESID 21 (S): CA 58.899 58.899 61.479 -2.580 RESID 21 (S): CB 63.363 63.363 62.596 0.767 RESID 21 (S): H 8.274 8.274 8.076 0.198 RESID 22 (R): N 122.561 122.561 120.940 1.621 RESID 22 (R): HA 4.289 4.289 4.074 0.215 RESID 22 (R): CA 54.946 54.946 58.628 -3.682 RESID 22 (R): CB 30.369 30.369 29.988 0.381 RESID 22 (R): H 8.149 8.149 7.436 0.713 RESID 23 (I): N 121.335 121.335 119.820 1.515 RESID 23 (I): HA 4.001 4.001 3.862 0.139 RESID 23 (I): CA 61.671 61.671 63.946 -2.275 RESID 23 (I): CB 38.383 38.383 37.794 0.589 RESID 23 (I): H 8.002 8.002 7.633 0.369 RESID 24 (E): N 122.372 122.372 115.011 7.361 RESID 24 (E): HA 4.209 4.209 4.437 -0.228 RESID 24 (E): CA 56.115 56.115 55.648 0.467 RESID 24 (E): CB 29.306 29.306 30.611 -1.305 RESID 24 (E): H 8.317 8.317 8.569 -0.252 RESID 25 (H): N 118.365 118.365 119.651 -1.286 RESID 25 (H): HA 5.022 5.022 4.905 0.117 RESID 25 (H): CA 52.772 52.772 53.919 -1.147 RESID 25 (H): CB 28.551 28.551 29.479 -0.928 RESID 25 (H): H 8.323 8.323 7.917 0.406 RESID 26 (P): HA 4.468 4.468 4.281 0.187 RESID 26 (P): CA 63.834 63.834 64.340 -0.506 RESID 26 (P): CB 31.936 31.936 31.943 -0.007 RESID 27 (G): N 108.880 108.880 104.085 4.795 RESID 27 (G): CA 45.212 45.212 45.266 -0.054 RESID 27 (G): H 8.594 8.594 8.591 0.003 RESID 28 (N): N 118.144 118.144 117.563 0.581 RESID 28 (N): HA 4.665 4.665 4.315 0.350 RESID 28 (N): CA 52.967 52.967 53.675 -0.708 RESID 28 (N): CB 38.579 38.579 37.313 1.266 RESID 28 (N): H 8.154 8.154 7.760 0.394 RESID 29 (Y): N 119.962 119.962 112.129 7.833 RESID 29 (Y): HA 4.520 4.520 4.171 0.349 RESID 29 (Y): CA 57.544 57.544 58.389 -0.845 RESID 29 (Y): CB 39.011 39.011 36.259 2.752 RESID 29 (Y): H 8.058 8.058 7.872 0.186 RESID 30 (D): N 120.874 120.874 117.036 3.838 RESID 30 (D): HA 4.679 4.679 4.259 0.420 RESID 30 (D): CA 52.827 52.827 55.434 -2.607 RESID 30 (D): CB 38.567 38.567 40.182 -1.615 RESID 30 (D): H 8.226 8.226 8.058 0.168 N HA C CA CB H RESID 4 (Q): 0.793 0.001 ----- 1.593 -1.292 0.571 RESID 5 (P): ----- 0.179 ----- 0.113 -0.099 ----- RESID 6 (G): 1.422 ----- ----- -0.854 ----- 0.277 RESID 7 (Y): 0.481 0.010 ----- -0.145 -0.770 0.672 RESID 8 (A): -1.241 0.020 ----- 0.332 0.075 0.339 RESID 9 (Y): 0.089 0.114 ----- 1.046 0.674 0.406 RESID 10 (N): 2.196 0.202 ----- -0.310 -1.536 -0.466 RESID 11 (P): ----- -0.296 ----- -0.184 0.381 ----- RESID 12 (V): 3.567 -0.305 ----- 1.686 -0.343 0.013 RESID 13 (L): -3.806 -0.464 ----- 0.553 -0.503 -0.639 RESID 14 (G): 2.107 ----- ----- 1.046 ----- -0.044 RESID 15 (I): -3.280 0.082 ----- -0.155 3.251 -0.652 RESID 16 (C): 0.281 -0.196 ----- -2.490 15.872 0.157 RESID 17 (T): 1.185 0.005 ----- ----- -1.796 0.400 RESID 18 (I): 1.282 0.229 ----- 0.700 0.659 0.082 RESID 19 (T): -1.955 -0.109 ----- 1.174 -0.749 0.010 RESID 20 (L): -1.907 0.219 ----- -1.141 0.106 -0.464 RESID 21 (S): 1.018 0.340 ----- -2.580 0.767 0.198 RESID 22 (R): 1.621 0.215 ----- -3.682 0.381 0.713 RESID 23 (I): 1.515 0.139 ----- -2.275 0.589 0.369 RESID 24 (E): 7.361 -0.228 ----- 0.467 -1.305 -0.252 RESID 25 (H): -1.286 0.117 ----- -1.147 -0.928 0.406 RESID 26 (P): ----- 0.187 ----- -0.506 -0.007 ----- RESID 27 (G): 4.795 ----- ----- -0.054 ----- 0.003 RESID 28 (N): 0.581 0.350 ----- -0.708 1.266 0.394 RESID 29 (Y): 7.833 0.349 ----- -0.845 2.752 0.186 RESID 30 (D): 3.838 0.420 ----- -2.607 -1.615 0.168 DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 25 Average Difference: -1.025 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 30 Average Difference: -0.083 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.824 ppm Count: 27 Average Difference: 0.630 +/- 1.744 ppm DATA CS_STAT_INFO CB RMS: 4.201 ppm Count: 25 Average Difference: -1.129 +/- 4.130 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 25 Average Difference: -0.128 +/- 0.379 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 124.016 -3.402 RESID 3 (C): HA 4.799 4.799 4.564 0.235 RESID 3 (C): CA 51.792 51.792 57.230 -5.438 RESID 3 (C): CB 42.170 42.170 30.053 12.117 RESID 3 (C): H 7.958 7.958 7.614 0.344 RESID 4 (Q): N 121.450 121.450 120.919 0.531 RESID 4 (Q): HA 4.180 4.180 4.121 0.059 RESID 4 (Q): CA 54.557 54.557 53.106 1.451 RESID 4 (Q): CB 27.191 27.191 28.379 -1.188 RESID 4 (Q): H 8.737 8.737 8.181 0.556 RESID 5 (P): HA 4.409 4.409 4.204 0.205 RESID 5 (P): CA 64.354 64.354 64.214 0.140 RESID 5 (P): CB 31.710 31.710 31.753 -0.043 RESID 6 (G): N 111.865 111.865 110.622 1.243 RESID 6 (G): CA 45.063 45.063 45.922 -0.859 RESID 6 (G): H 8.948 8.948 8.675 0.273 RESID 7 (Y): N 120.136 120.136 119.718 0.418 RESID 7 (Y): HA 5.057 5.057 5.108 -0.051 RESID 7 (Y): CA 56.393 56.393 56.467 -0.074 RESID 7 (Y): CB 41.345 41.345 42.105 -0.760 RESID 7 (Y): H 8.300 8.300 7.648 0.652 RESID 8 (A): N 121.599 121.599 122.753 -1.154 RESID 8 (A): HA 4.686 4.686 4.692 -0.006 RESID 8 (A): CA 50.942 50.942 50.647 0.295 RESID 8 (A): CB 22.157 22.157 22.135 0.022 RESID 8 (A): H 9.286 9.286 9.008 0.278 RESID 9 (Y): N 124.797 124.797 124.683 0.114 RESID 9 (Y): HA 4.338 4.338 4.231 0.107 RESID 9 (Y): CA 59.315 59.315 58.292 1.023 RESID 9 (Y): CB 38.798 38.798 38.100 0.698 RESID 9 (Y): H 9.112 9.112 8.728 0.384 RESID 10 (N): N 128.087 128.087 125.949 2.138 RESID 10 (N): HA 5.079 5.079 4.893 0.186 RESID 10 (N): CA 49.172 49.172 49.505 -0.333 RESID 10 (N): CB 38.824 38.824 40.386 -1.562 RESID 10 (N): H 8.210 8.210 8.770 -0.560 RESID 11 (P): HA 4.065 4.065 4.359 -0.294 RESID 11 (P): CA 63.988 63.988 64.071 -0.083 RESID 11 (P): CB 32.043 32.043 31.663 0.380 RESID 12 (V): N 119.341 119.341 115.739 3.602 RESID 12 (V): HA 3.758 3.758 4.062 -0.304 RESID 12 (V): CA 65.103 65.103 63.172 1.931 RESID 12 (V): CB 31.723 31.723 32.024 -0.301 RESID 12 (V): H 7.570 7.570 7.574 -0.004 RESID 13 (L): N 116.412 116.412 120.228 -3.816 RESID 13 (L): HA 4.289 4.289 4.725 -0.436 RESID 13 (L): CA 55.820 55.820 55.361 0.459 RESID 13 (L): CB 43.984 43.984 44.652 -0.668 RESID 13 (L): H 6.902 6.902 7.566 -0.664 RESID 14 (G): N 108.651 108.651 106.564 2.087 RESID 14 (G): CA 46.243 46.243 45.207 1.036 RESID 14 (G): H 8.387 8.387 8.450 -0.063 RESID 15 (I): N 109.703 109.703 113.047 -3.344 RESID 15 (I): HA 4.829 4.829 4.752 0.077 RESID 15 (I): CA 58.677 58.677 58.836 -0.159 RESID 15 (I): CB 43.373 43.373 40.100 3.272 RESID 15 (I): H 6.727 6.727 7.392 -0.665 RESID 16 (C): N 120.648 120.648 120.125 0.523 RESID 16 (C): HA 5.192 5.192 5.444 -0.252 RESID 16 (C): CA 55.993 55.993 58.794 -2.801 RESID 16 (C): CB 43.124 43.124 27.417 15.707 RESID 16 (C): H 8.811 8.811 8.705 0.106 RESID 17 (T): N 116.440 116.440 114.921 1.519 RESID 17 (T): HA 4.859 4.859 4.840 0.019 RESID 17 (T): CB 69.862 69.862 71.713 -1.851 RESID 17 (T): H 9.357 9.357 8.990 0.367 RESID 18 (I): N 124.956 124.956 123.615 1.341 RESID 18 (I): HA 3.392 3.392 3.062 0.330 RESID 18 (I): CA 62.208 62.208 61.493 0.715 RESID 18 (I): CB 38.935 38.935 38.164 0.771 RESID 18 (I): H 8.493 8.493 8.297 0.196 RESID 19 (T): N 119.997 119.997 122.255 -2.258 RESID 19 (T): HA 4.331 4.331 4.464 -0.133 RESID 19 (T): CA 61.222 61.222 60.041 1.181 RESID 19 (T): CB 69.839 69.839 70.678 -0.839 RESID 19 (T): H 8.060 8.060 8.182 -0.122 RESID 20 (L): N 125.150 125.150 126.195 -1.045 RESID 20 (L): HA 4.287 4.287 4.145 0.142 RESID 20 (L): CA 56.119 56.119 57.057 -0.938 RESID 20 (L): CB 42.079 42.079 41.799 0.280 RESID 20 (L): H 8.354 8.354 8.676 -0.322 RESID 21 (S): N 115.796 115.796 115.327 0.469 RESID 21 (S): HA 4.350 4.350 4.286 0.064 RESID 21 (S): CA 58.899 58.899 61.233 -2.334 RESID 21 (S): CB 63.363 63.363 63.008 0.355 RESID 21 (S): H 8.274 8.274 8.014 0.260 RESID 22 (R): N 122.561 122.561 121.817 0.744 RESID 22 (R): HA 4.289 4.289 4.127 0.162 RESID 22 (R): CA 54.946 54.946 58.333 -3.387 RESID 22 (R): CB 30.369 30.369 30.329 0.040 RESID 22 (R): H 8.149 8.149 7.522 0.627 RESID 23 (I): N 121.335 121.335 119.588 1.747 RESID 23 (I): HA 4.001 4.001 4.072 -0.071 RESID 23 (I): CA 61.671 61.671 60.990 0.681 RESID 23 (I): CB 38.383 38.383 38.047 0.336 RESID 23 (I): H 8.002 8.002 7.661 0.341 RESID 24 (E): N 122.372 122.372 121.517 0.855 RESID 24 (E): HA 4.209 4.209 4.362 -0.153 RESID 24 (E): CA 56.115 56.115 55.392 0.723 RESID 24 (E): CB 29.306 29.306 30.013 -0.707 RESID 24 (E): H 8.317 8.317 6.866 1.451 RESID 25 (H): N 118.365 118.365 113.288 5.077 RESID 25 (H): HA 5.022 5.022 4.907 0.115 RESID 25 (H): CA 52.772 52.772 54.254 -1.482 RESID 25 (H): CB 28.551 28.551 28.106 0.445 RESID 25 (H): H 8.323 8.323 7.436 0.887 RESID 26 (P): HA 4.468 4.468 4.509 -0.041 RESID 26 (P): CA 63.834 63.834 64.740 -0.906 RESID 26 (P): CB 31.936 31.936 32.156 -0.220 RESID 27 (G): N 108.880 108.880 107.787 1.093 RESID 27 (G): CA 45.212 45.212 46.762 -1.550 RESID 27 (G): H 8.594 8.594 8.317 0.277 RESID 28 (N): N 118.144 118.144 119.925 -1.781 RESID 28 (N): HA 4.665 4.665 4.444 0.221 RESID 28 (N): CA 52.967 52.967 54.895 -1.928 RESID 28 (N): CB 38.579 38.579 38.291 0.288 RESID 28 (N): H 8.154 8.154 8.423 -0.269 RESID 29 (Y): N 119.962 119.962 118.877 1.085 RESID 29 (Y): HA 4.520 4.520 4.756 -0.236 RESID 29 (Y): CA 57.544 57.544 56.870 0.673 RESID 29 (Y): CB 39.011 39.011 37.472 1.539 RESID 29 (Y): H 8.058 8.058 7.756 0.302 RESID 30 (D): N 120.874 120.874 121.610 -0.736 RESID 30 (D): HA 4.679 4.679 4.586 0.093 RESID 30 (D): CA 52.827 52.827 56.001 -3.174 RESID 30 (D): CB 38.567 38.567 41.167 -2.600 RESID 30 (D): H 8.226 8.226 8.457 -0.231 N HA C CA CB H RESID 4 (Q): 0.531 0.059 ----- 1.451 -1.188 0.556 RESID 5 (P): ----- 0.205 ----- 0.140 -0.043 ----- RESID 6 (G): 1.243 ----- ----- -0.859 ----- 0.273 RESID 7 (Y): 0.418 -0.051 ----- -0.074 -0.760 0.652 RESID 8 (A): -1.154 -0.006 ----- 0.295 0.022 0.278 RESID 9 (Y): 0.114 0.107 ----- 1.023 0.698 0.384 RESID 10 (N): 2.138 0.186 ----- -0.333 -1.562 -0.560 RESID 11 (P): ----- -0.294 ----- -0.083 0.380 ----- RESID 12 (V): 3.602 -0.304 ----- 1.931 -0.301 -0.004 RESID 13 (L): -3.816 -0.436 ----- 0.459 -0.668 -0.664 RESID 14 (G): 2.087 ----- ----- 1.036 ----- -0.063 RESID 15 (I): -3.344 0.077 ----- -0.159 3.272 -0.665 RESID 16 (C): 0.523 -0.252 ----- -2.801 15.707 0.106 RESID 17 (T): 1.519 0.019 ----- ----- -1.851 0.367 RESID 18 (I): 1.341 0.330 ----- 0.715 0.771 0.196 RESID 19 (T): -2.258 -0.133 ----- 1.181 -0.839 -0.122 RESID 20 (L): -1.045 0.142 ----- -0.938 0.280 -0.322 RESID 21 (S): 0.469 0.064 ----- -2.334 0.355 0.260 RESID 22 (R): 0.744 0.162 ----- -3.387 0.040 0.627 RESID 23 (I): 1.747 -0.071 ----- 0.681 0.336 0.341 RESID 24 (E): 0.855 -0.153 ----- 0.723 -0.707 1.451 RESID 25 (H): 5.077 0.115 ----- -1.482 0.445 0.887 RESID 26 (P): ----- -0.041 ----- -0.906 -0.220 ----- RESID 27 (G): 1.093 ----- ----- -1.550 ----- 0.277 RESID 28 (N): -1.781 0.221 ----- -1.928 0.288 -0.269 RESID 29 (Y): 1.085 -0.236 ----- 0.673 1.539 0.302 RESID 30 (D): -0.736 0.093 ----- -3.174 -2.600 -0.231 DATA CS_STAT_INFO N RMS: 2.093 ppm Count: 25 Average Difference: -0.282 +/- 2.117 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 30 Average Difference: -0.020 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.794 ppm Count: 27 Average Difference: 0.561 +/- 1.737 ppm DATA CS_STAT_INFO CB RMS: 4.122 ppm Count: 25 Average Difference: -1.020 +/- 4.076 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 25 Average Difference: -0.176 +/- 0.485 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.369 -2.755 RESID 3 (C): HA 4.799 4.799 4.547 0.252 RESID 3 (C): CA 51.792 51.792 57.819 -6.027 RESID 3 (C): CB 42.170 42.170 29.761 12.409 RESID 3 (C): H 7.958 7.958 7.554 0.404 RESID 4 (Q): N 121.450 121.450 120.738 0.712 RESID 4 (Q): HA 4.180 4.180 4.211 -0.031 RESID 4 (Q): CA 54.557 54.557 52.983 1.574 RESID 4 (Q): CB 27.191 27.191 28.515 -1.324 RESID 4 (Q): H 8.737 8.737 8.192 0.545 RESID 5 (P): HA 4.409 4.409 4.168 0.241 RESID 5 (P): CA 64.354 64.354 64.457 -0.103 RESID 5 (P): CB 31.710 31.710 31.722 -0.012 RESID 6 (G): N 111.865 111.865 109.644 2.221 RESID 6 (G): CA 45.063 45.063 45.659 -0.596 RESID 6 (G): H 8.948 8.948 8.610 0.338 RESID 7 (Y): N 120.136 120.136 119.582 0.554 RESID 7 (Y): HA 5.057 5.057 5.062 -0.005 RESID 7 (Y): CA 56.393 56.393 56.565 -0.172 RESID 7 (Y): CB 41.345 41.345 42.218 -0.872 RESID 7 (Y): H 8.300 8.300 7.667 0.633 RESID 8 (A): N 121.599 121.599 122.713 -1.114 RESID 8 (A): HA 4.686 4.686 4.678 0.008 RESID 8 (A): CA 50.942 50.942 50.690 0.252 RESID 8 (A): CB 22.157 22.157 22.130 0.027 RESID 8 (A): H 9.286 9.286 8.903 0.383 RESID 9 (Y): N 124.797 124.797 124.256 0.541 RESID 9 (Y): HA 4.338 4.338 4.237 0.101 RESID 9 (Y): CA 59.315 59.315 58.475 0.840 RESID 9 (Y): CB 38.798 38.798 38.264 0.534 RESID 9 (Y): H 9.112 9.112 8.701 0.411 RESID 10 (N): N 128.087 128.087 125.618 2.469 RESID 10 (N): HA 5.079 5.079 4.926 0.153 RESID 10 (N): CA 49.172 49.172 49.521 -0.349 RESID 10 (N): CB 38.824 38.824 40.081 -1.257 RESID 10 (N): H 8.210 8.210 8.484 -0.274 RESID 11 (P): HA 4.065 4.065 4.122 -0.057 RESID 11 (P): CA 63.988 63.988 64.184 -0.196 RESID 11 (P): CB 32.043 32.043 31.505 0.538 RESID 12 (V): N 119.341 119.341 115.587 3.754 RESID 12 (V): HA 3.758 3.758 4.099 -0.341 RESID 12 (V): CA 65.103 65.103 63.126 1.977 RESID 12 (V): CB 31.723 31.723 31.494 0.229 RESID 12 (V): H 7.570 7.570 7.462 0.108 RESID 13 (L): N 116.412 116.412 120.112 -3.700 RESID 13 (L): HA 4.289 4.289 4.700 -0.411 RESID 13 (L): CA 55.820 55.820 55.285 0.535 RESID 13 (L): CB 43.984 43.984 44.537 -0.553 RESID 13 (L): H 6.902 6.902 7.675 -0.773 RESID 14 (G): N 108.651 108.651 107.601 1.050 RESID 14 (G): CA 46.243 46.243 45.056 1.187 RESID 14 (G): H 8.387 8.387 8.556 -0.169 RESID 15 (I): N 109.703 109.703 113.858 -4.155 RESID 15 (I): HA 4.829 4.829 4.817 0.012 RESID 15 (I): CA 58.677 58.677 58.713 -0.036 RESID 15 (I): CB 43.373 43.373 40.340 3.033 RESID 15 (I): H 6.727 6.727 7.309 -0.582 RESID 16 (C): N 120.648 120.648 119.611 1.037 RESID 16 (C): HA 5.192 5.192 5.302 -0.110 RESID 16 (C): CA 55.993 55.993 58.625 -2.632 RESID 16 (C): CB 43.124 43.124 27.301 15.823 RESID 16 (C): H 8.811 8.811 8.703 0.108 RESID 17 (T): N 116.440 116.440 114.706 1.734 RESID 17 (T): HA 4.859 4.859 4.934 -0.075 RESID 17 (T): CB 69.862 69.862 72.013 -2.151 RESID 17 (T): H 9.357 9.357 8.906 0.451 RESID 18 (I): N 124.956 124.956 123.983 0.973 RESID 18 (I): HA 3.392 3.392 3.198 0.194 RESID 18 (I): CA 62.208 62.208 61.782 0.426 RESID 18 (I): CB 38.935 38.935 38.371 0.564 RESID 18 (I): H 8.493 8.493 8.498 -0.005 RESID 19 (T): N 119.997 119.997 122.545 -2.548 RESID 19 (T): HA 4.331 4.331 4.419 -0.088 RESID 19 (T): CA 61.222 61.222 60.119 1.103 RESID 19 (T): CB 69.839 69.839 69.946 -0.107 RESID 19 (T): H 8.060 8.060 8.339 -0.279 RESID 20 (L): N 125.150 125.150 123.129 2.021 RESID 20 (L): HA 4.287 4.287 4.232 0.055 RESID 20 (L): CA 56.119 56.119 56.571 -0.452 RESID 20 (L): CB 42.079 42.079 40.691 1.388 RESID 20 (L): H 8.354 8.354 8.701 -0.347 RESID 21 (S): N 115.796 115.796 115.538 0.258 RESID 21 (S): HA 4.350 4.350 3.906 0.444 RESID 21 (S): CA 58.899 58.899 60.909 -2.010 RESID 21 (S): CB 63.363 63.363 62.644 0.719 RESID 21 (S): H 8.274 8.274 8.225 0.049 RESID 22 (R): N 122.561 122.561 121.965 0.596 RESID 22 (R): HA 4.289 4.289 4.257 0.032 RESID 22 (R): CA 54.946 54.946 58.378 -3.432 RESID 22 (R): CB 30.369 30.369 29.933 0.436 RESID 22 (R): H 8.149 8.149 7.497 0.652 RESID 23 (I): N 121.335 121.335 119.873 1.462 RESID 23 (I): HA 4.001 4.001 3.905 0.096 RESID 23 (I): CA 61.671 61.671 63.894 -2.223 RESID 23 (I): CB 38.383 38.383 37.763 0.620 RESID 23 (I): H 8.002 8.002 7.623 0.379 RESID 24 (E): N 122.372 122.372 116.146 6.226 RESID 24 (E): HA 4.209 4.209 4.453 -0.244 RESID 24 (E): CA 56.115 56.115 56.161 -0.046 RESID 24 (E): CB 29.306 29.306 30.117 -0.811 RESID 24 (E): H 8.317 8.317 8.552 -0.235 RESID 25 (H): N 118.365 118.365 119.527 -1.162 RESID 25 (H): HA 5.022 5.022 4.984 0.038 RESID 25 (H): CA 52.772 52.772 53.255 -0.483 RESID 25 (H): CB 28.551 28.551 29.762 -1.211 RESID 25 (H): H 8.323 8.323 8.163 0.160 RESID 26 (P): HA 4.468 4.468 4.555 -0.087 RESID 26 (P): CA 63.834 63.834 64.665 -0.831 RESID 26 (P): CB 31.936 31.936 31.810 0.126 RESID 27 (G): N 108.880 108.880 107.044 1.836 RESID 27 (G): CA 45.212 45.212 46.868 -1.656 RESID 27 (G): H 8.594 8.594 8.769 -0.175 RESID 28 (N): N 118.144 118.144 119.655 -1.511 RESID 28 (N): HA 4.665 4.665 4.504 0.161 RESID 28 (N): CA 52.967 52.967 55.086 -2.119 RESID 28 (N): CB 38.579 38.579 37.980 0.599 RESID 28 (N): H 8.154 8.154 7.866 0.288 RESID 29 (Y): N 119.962 119.962 117.452 2.510 RESID 29 (Y): HA 4.520 4.520 4.480 0.040 RESID 29 (Y): CA 57.544 57.544 58.990 -1.446 RESID 29 (Y): CB 39.011 39.011 38.682 0.329 RESID 29 (Y): H 8.058 8.058 7.729 0.329 RESID 30 (D): N 120.874 120.874 117.329 3.545 RESID 30 (D): HA 4.679 4.679 4.322 0.357 RESID 30 (D): CA 52.827 52.827 55.581 -2.753 RESID 30 (D): CB 38.567 38.567 39.227 -0.660 RESID 30 (D): H 8.226 8.226 7.858 0.368 N HA C CA CB H RESID 4 (Q): 0.712 -0.031 ----- 1.574 -1.324 0.545 RESID 5 (P): ----- 0.241 ----- -0.103 -0.012 ----- RESID 6 (G): 2.221 ----- ----- -0.596 ----- 0.338 RESID 7 (Y): 0.554 -0.005 ----- -0.172 -0.872 0.633 RESID 8 (A): -1.114 0.008 ----- 0.252 0.027 0.383 RESID 9 (Y): 0.541 0.101 ----- 0.840 0.534 0.411 RESID 10 (N): 2.469 0.153 ----- -0.349 -1.257 -0.274 RESID 11 (P): ----- -0.057 ----- -0.196 0.538 ----- RESID 12 (V): 3.754 -0.341 ----- 1.977 0.229 0.108 RESID 13 (L): -3.700 -0.411 ----- 0.535 -0.553 -0.773 RESID 14 (G): 1.050 ----- ----- 1.187 ----- -0.169 RESID 15 (I): -4.155 0.012 ----- -0.036 3.033 -0.582 RESID 16 (C): 1.037 -0.110 ----- -2.632 15.823 0.108 RESID 17 (T): 1.734 -0.075 ----- ----- -2.151 0.451 RESID 18 (I): 0.973 0.194 ----- 0.426 0.564 -0.005 RESID 19 (T): -2.548 -0.088 ----- 1.103 -0.107 -0.279 RESID 20 (L): 2.021 0.055 ----- -0.452 1.388 -0.347 RESID 21 (S): 0.258 0.444 ----- -2.010 0.719 0.049 RESID 22 (R): 0.596 0.032 ----- -3.432 0.436 0.652 RESID 23 (I): 1.462 0.096 ----- -2.223 0.620 0.379 RESID 24 (E): 6.226 -0.244 ----- -0.046 -0.811 -0.235 RESID 25 (H): -1.162 0.038 ----- -0.483 -1.211 0.160 RESID 26 (P): ----- -0.087 ----- -0.831 0.126 ----- RESID 27 (G): 1.836 ----- ----- -1.656 ----- -0.175 RESID 28 (N): -1.511 0.161 ----- -2.119 0.599 0.288 RESID 29 (Y): 2.510 0.040 ----- -1.446 0.329 0.329 RESID 30 (D): 3.545 0.357 ----- -2.753 -0.660 0.368 DATA CS_STAT_INFO N RMS: 2.449 ppm Count: 25 Average Difference: -0.662 +/- 2.406 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 30 Average Difference: -0.040 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.855 ppm Count: 27 Average Difference: 0.728 +/- 1.738 ppm DATA CS_STAT_INFO CB RMS: 4.145 ppm Count: 25 Average Difference: -1.137 +/- 4.069 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 25 Average Difference: -0.111 +/- 0.380 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 124.171 -3.557 RESID 3 (C): HA 4.799 4.799 4.550 0.249 RESID 3 (C): CA 51.792 51.792 57.248 -5.456 RESID 3 (C): CB 42.170 42.170 29.997 12.174 RESID 3 (C): H 7.958 7.958 7.645 0.313 RESID 4 (Q): N 121.450 121.450 121.121 0.329 RESID 4 (Q): HA 4.180 4.180 4.090 0.090 RESID 4 (Q): CA 54.557 54.557 53.164 1.393 RESID 4 (Q): CB 27.191 27.191 28.309 -1.118 RESID 4 (Q): H 8.737 8.737 8.169 0.568 RESID 5 (P): HA 4.409 4.409 4.178 0.231 RESID 5 (P): CA 64.354 64.354 64.345 0.009 RESID 5 (P): CB 31.710 31.710 31.662 0.048 RESID 6 (G): N 111.865 111.865 109.773 2.092 RESID 6 (G): CA 45.063 45.063 45.524 -0.461 RESID 6 (G): H 8.948 8.948 8.681 0.267 RESID 7 (Y): N 120.136 120.136 119.661 0.475 RESID 7 (Y): HA 5.057 5.057 5.084 -0.027 RESID 7 (Y): CA 56.393 56.393 56.558 -0.165 RESID 7 (Y): CB 41.345 41.345 42.164 -0.819 RESID 7 (Y): H 8.300 8.300 7.636 0.664 RESID 8 (A): N 121.599 121.599 122.567 -0.968 RESID 8 (A): HA 4.686 4.686 4.695 -0.009 RESID 8 (A): CA 50.942 50.942 50.717 0.225 RESID 8 (A): CB 22.157 22.157 22.175 -0.018 RESID 8 (A): H 9.286 9.286 8.961 0.325 RESID 9 (Y): N 124.797 124.797 124.228 0.569 RESID 9 (Y): HA 4.338 4.338 4.252 0.086 RESID 9 (Y): CA 59.315 59.315 58.473 0.842 RESID 9 (Y): CB 38.798 38.798 38.253 0.545 RESID 9 (Y): H 9.112 9.112 8.718 0.394 RESID 10 (N): N 128.087 128.087 125.751 2.336 RESID 10 (N): HA 5.079 5.079 4.934 0.145 RESID 10 (N): CA 49.172 49.172 49.508 -0.336 RESID 10 (N): CB 38.824 38.824 40.085 -1.261 RESID 10 (N): H 8.210 8.210 8.490 -0.280 RESID 11 (P): HA 4.065 4.065 4.136 -0.071 RESID 11 (P): CA 63.988 63.988 64.166 -0.178 RESID 11 (P): CB 32.043 32.043 31.503 0.540 RESID 12 (V): N 119.341 119.341 115.560 3.781 RESID 12 (V): HA 3.758 3.758 4.111 -0.353 RESID 12 (V): CA 65.103 65.103 63.082 2.021 RESID 12 (V): CB 31.723 31.723 31.483 0.240 RESID 12 (V): H 7.570 7.570 7.466 0.104 RESID 13 (L): N 116.412 116.412 120.147 -3.735 RESID 13 (L): HA 4.289 4.289 4.704 -0.415 RESID 13 (L): CA 55.820 55.820 55.248 0.572 RESID 13 (L): CB 43.984 43.984 44.575 -0.591 RESID 13 (L): H 6.902 6.902 7.675 -0.773 RESID 14 (G): N 108.651 108.651 107.519 1.132 RESID 14 (G): CA 46.243 46.243 45.099 1.144 RESID 14 (G): H 8.387 8.387 8.579 -0.192 RESID 15 (I): N 109.703 109.703 114.113 -4.410 RESID 15 (I): HA 4.829 4.829 4.811 0.018 RESID 15 (I): CA 58.677 58.677 58.813 -0.136 RESID 15 (I): CB 43.373 43.373 40.396 2.977 RESID 15 (I): H 6.727 6.727 7.313 -0.586 RESID 16 (C): N 120.648 120.648 119.649 0.999 RESID 16 (C): HA 5.192 5.192 5.313 -0.121 RESID 16 (C): CA 55.993 55.993 58.781 -2.788 RESID 16 (C): CB 43.124 43.124 27.418 15.706 RESID 16 (C): H 8.811 8.811 8.731 0.080 RESID 17 (T): N 116.440 116.440 115.545 0.895 RESID 17 (T): HA 4.859 4.859 4.846 0.013 RESID 17 (T): CB 69.862 69.862 70.522 -0.660 RESID 17 (T): H 9.357 9.357 9.148 0.209 RESID 18 (I): N 124.956 124.956 123.010 1.946 RESID 18 (I): HA 3.392 3.392 3.084 0.308 RESID 18 (I): CA 62.208 62.208 61.745 0.463 RESID 18 (I): CB 38.935 38.935 38.441 0.494 RESID 18 (I): H 8.493 8.493 8.283 0.210 RESID 19 (T): N 119.997 119.997 122.161 -2.164 RESID 19 (T): HA 4.331 4.331 4.457 -0.126 RESID 19 (T): CA 61.222 61.222 59.886 1.336 RESID 19 (T): CB 69.839 69.839 70.860 -1.021 RESID 19 (T): H 8.060 8.060 8.050 0.010 RESID 20 (L): N 125.150 125.150 126.154 -1.004 RESID 20 (L): HA 4.287 4.287 4.094 0.193 RESID 20 (L): CA 56.119 56.119 57.665 -1.546 RESID 20 (L): CB 42.079 42.079 41.920 0.158 RESID 20 (L): H 8.354 8.354 8.777 -0.423 RESID 21 (S): N 115.796 115.796 115.447 0.349 RESID 21 (S): HA 4.350 4.350 4.253 0.097 RESID 21 (S): CA 58.899 58.899 60.975 -2.076 RESID 21 (S): CB 63.363 63.363 63.008 0.355 RESID 21 (S): H 8.274 8.274 8.011 0.263 RESID 22 (R): N 122.561 122.561 120.315 2.246 RESID 22 (R): HA 4.289 4.289 4.605 -0.316 RESID 22 (R): CA 54.946 54.946 56.303 -1.357 RESID 22 (R): CB 30.369 30.369 30.677 -0.308 RESID 22 (R): H 8.149 8.149 7.859 0.290 RESID 23 (I): N 121.335 121.335 118.046 3.289 RESID 23 (I): HA 4.001 4.001 4.327 -0.326 RESID 23 (I): CA 61.671 61.671 61.796 -0.125 RESID 23 (I): CB 38.383 38.383 40.441 -2.058 RESID 23 (I): H 8.002 8.002 8.300 -0.298 RESID 24 (E): N 122.372 122.372 120.367 2.005 RESID 24 (E): HA 4.209 4.209 4.171 0.038 RESID 24 (E): CA 56.115 56.115 55.315 0.801 RESID 24 (E): CB 29.306 29.306 30.674 -1.368 RESID 24 (E): H 8.317 8.317 7.243 1.074 RESID 25 (H): N 118.365 118.365 120.212 -1.847 RESID 25 (H): HA 5.022 5.022 4.754 0.268 RESID 25 (H): CA 52.772 52.772 54.455 -1.683 RESID 25 (H): CB 28.551 28.551 28.448 0.103 RESID 25 (H): H 8.323 8.323 8.350 -0.027 RESID 26 (P): HA 4.468 4.468 4.112 0.356 RESID 26 (P): CA 63.834 63.834 64.618 -0.784 RESID 26 (P): CB 31.936 31.936 31.474 0.462 RESID 27 (G): N 108.880 108.880 106.204 2.676 RESID 27 (G): CA 45.212 45.212 45.876 -0.664 RESID 27 (G): H 8.594 8.594 8.391 0.203 RESID 28 (N): N 118.144 118.144 121.404 -3.260 RESID 28 (N): HA 4.665 4.665 4.470 0.195 RESID 28 (N): CA 52.967 52.967 55.172 -2.205 RESID 28 (N): CB 38.579 38.579 38.974 -0.395 RESID 28 (N): H 8.154 8.154 7.663 0.491 RESID 29 (Y): N 119.962 119.962 116.374 3.588 RESID 29 (Y): HA 4.520 4.520 4.941 -0.421 RESID 29 (Y): CA 57.544 57.544 55.096 2.447 RESID 29 (Y): CB 39.011 39.011 37.539 1.472 RESID 29 (Y): H 8.058 8.058 7.015 1.043 RESID 30 (D): N 120.874 120.874 121.075 -0.201 RESID 30 (D): HA 4.679 4.679 4.370 0.309 RESID 30 (D): CA 52.827 52.827 54.818 -1.991 RESID 30 (D): CB 38.567 38.567 40.766 -2.199 RESID 30 (D): H 8.226 8.226 7.774 0.452 N HA C CA CB H RESID 4 (Q): 0.329 0.090 ----- 1.393 -1.118 0.568 RESID 5 (P): ----- 0.231 ----- 0.009 0.048 ----- RESID 6 (G): 2.092 ----- ----- -0.461 ----- 0.267 RESID 7 (Y): 0.475 -0.027 ----- -0.165 -0.819 0.664 RESID 8 (A): -0.968 -0.009 ----- 0.225 -0.018 0.325 RESID 9 (Y): 0.569 0.086 ----- 0.842 0.545 0.394 RESID 10 (N): 2.336 0.145 ----- -0.336 -1.261 -0.280 RESID 11 (P): ----- -0.071 ----- -0.178 0.540 ----- RESID 12 (V): 3.781 -0.353 ----- 2.021 0.240 0.104 RESID 13 (L): -3.735 -0.415 ----- 0.572 -0.591 -0.773 RESID 14 (G): 1.132 ----- ----- 1.144 ----- -0.192 RESID 15 (I): -4.410 0.018 ----- -0.136 2.977 -0.586 RESID 16 (C): 0.999 -0.121 ----- -2.788 15.706 0.080 RESID 17 (T): 0.895 0.013 ----- ----- -0.660 0.209 RESID 18 (I): 1.946 0.308 ----- 0.463 0.494 0.210 RESID 19 (T): -2.164 -0.126 ----- 1.336 -1.021 0.010 RESID 20 (L): -1.004 0.193 ----- -1.546 0.158 -0.423 RESID 21 (S): 0.349 0.097 ----- -2.076 0.355 0.263 RESID 22 (R): 2.246 -0.316 ----- -1.357 -0.308 0.290 RESID 23 (I): 3.289 -0.326 ----- -0.125 -2.058 -0.298 RESID 24 (E): 2.005 0.038 ----- 0.801 -1.368 1.074 RESID 25 (H): -1.847 0.268 ----- -1.683 0.103 -0.027 RESID 26 (P): ----- 0.356 ----- -0.784 0.462 ----- RESID 27 (G): 2.676 ----- ----- -0.664 ----- 0.203 RESID 28 (N): -3.260 0.195 ----- -2.205 -0.395 0.491 RESID 29 (Y): 3.588 -0.421 ----- 2.447 1.472 1.043 RESID 30 (D): -0.201 0.309 ----- -1.991 -2.199 0.452 DATA CS_STAT_INFO N RMS: 2.353 ppm Count: 25 Average Difference: -0.302 +/- 2.382 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 30 Average Difference: -0.042 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.681 ppm Count: 27 Average Difference: 0.396 +/- 1.664 ppm DATA CS_STAT_INFO CB RMS: 4.117 ppm Count: 25 Average Difference: -0.938 +/- 4.091 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 25 Average Difference: -0.175 +/- 0.444 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.846 -3.232 RESID 3 (C): HA 4.799 4.799 4.517 0.282 RESID 3 (C): CA 51.792 51.792 57.171 -5.379 RESID 3 (C): CB 42.170 42.170 30.261 11.909 RESID 3 (C): H 7.958 7.958 7.589 0.369 RESID 4 (Q): N 121.450 121.450 120.654 0.796 RESID 4 (Q): HA 4.180 4.180 4.154 0.026 RESID 4 (Q): CA 54.557 54.557 52.944 1.613 RESID 4 (Q): CB 27.191 27.191 28.420 -1.229 RESID 4 (Q): H 8.737 8.737 8.124 0.613 RESID 5 (P): HA 4.409 4.409 4.157 0.252 RESID 5 (P): CA 64.354 64.354 64.485 -0.131 RESID 5 (P): CB 31.710 31.710 31.684 0.026 RESID 6 (G): N 111.865 111.865 109.669 2.196 RESID 6 (G): CA 45.063 45.063 45.507 -0.444 RESID 6 (G): H 8.948 8.948 8.669 0.279 RESID 7 (Y): N 120.136 120.136 119.643 0.493 RESID 7 (Y): HA 5.057 5.057 5.141 -0.084 RESID 7 (Y): CA 56.393 56.393 56.437 -0.044 RESID 7 (Y): CB 41.345 41.345 42.143 -0.798 RESID 7 (Y): H 8.300 8.300 7.673 0.627 RESID 8 (A): N 121.599 121.599 122.853 -1.254 RESID 8 (A): HA 4.686 4.686 4.671 0.015 RESID 8 (A): CA 50.942 50.942 50.678 0.264 RESID 8 (A): CB 22.157 22.157 22.168 -0.011 RESID 8 (A): H 9.286 9.286 8.913 0.373 RESID 9 (Y): N 124.797 124.797 124.266 0.531 RESID 9 (Y): HA 4.338 4.338 4.233 0.105 RESID 9 (Y): CA 59.315 59.315 58.485 0.830 RESID 9 (Y): CB 38.798 38.798 38.254 0.544 RESID 9 (Y): H 9.112 9.112 8.697 0.415 RESID 10 (N): N 128.087 128.087 125.680 2.407 RESID 10 (N): HA 5.079 5.079 4.927 0.152 RESID 10 (N): CA 49.172 49.172 49.507 -0.335 RESID 10 (N): CB 38.824 38.824 40.030 -1.206 RESID 10 (N): H 8.210 8.210 8.362 -0.152 RESID 11 (P): HA 4.065 4.065 4.107 -0.042 RESID 11 (P): CA 63.988 63.988 64.151 -0.163 RESID 11 (P): CB 32.043 32.043 31.487 0.556 RESID 12 (V): N 119.341 119.341 115.566 3.775 RESID 12 (V): HA 3.758 3.758 4.104 -0.346 RESID 12 (V): CA 65.103 65.103 63.084 2.019 RESID 12 (V): CB 31.723 31.723 31.476 0.247 RESID 12 (V): H 7.570 7.570 7.449 0.121 RESID 13 (L): N 116.412 116.412 120.125 -3.713 RESID 13 (L): HA 4.289 4.289 4.702 -0.412 RESID 13 (L): CA 55.820 55.820 55.246 0.574 RESID 13 (L): CB 43.984 43.984 44.573 -0.589 RESID 13 (L): H 6.902 6.902 7.685 -0.783 RESID 14 (G): N 108.651 108.651 106.712 1.939 RESID 14 (G): CA 46.243 46.243 45.201 1.042 RESID 14 (G): H 8.387 8.387 8.451 -0.064 RESID 15 (I): N 109.703 109.703 113.360 -3.657 RESID 15 (I): HA 4.829 4.829 4.775 0.054 RESID 15 (I): CA 58.677 58.677 58.707 -0.030 RESID 15 (I): CB 43.373 43.373 40.343 3.030 RESID 15 (I): H 6.727 6.727 7.280 -0.553 RESID 16 (C): N 120.648 120.648 119.534 1.114 RESID 16 (C): HA 5.192 5.192 5.237 -0.045 RESID 16 (C): CA 55.993 55.993 58.680 -2.687 RESID 16 (C): CB 43.124 43.124 27.283 15.841 RESID 16 (C): H 8.811 8.811 8.764 0.047 RESID 17 (T): N 116.440 116.440 115.476 0.964 RESID 17 (T): HA 4.859 4.859 4.874 -0.015 RESID 17 (T): CB 69.862 69.862 70.719 -0.857 RESID 17 (T): H 9.357 9.357 9.114 0.243 RESID 18 (I): N 124.956 124.956 124.205 0.751 RESID 18 (I): HA 3.392 3.392 3.130 0.262 RESID 18 (I): CA 62.208 62.208 61.499 0.709 RESID 18 (I): CB 38.935 38.935 38.393 0.542 RESID 18 (I): H 8.493 8.493 8.469 0.024 RESID 19 (T): N 119.997 119.997 123.269 -3.272 RESID 19 (T): HA 4.331 4.331 4.448 -0.117 RESID 19 (T): CA 61.222 61.222 60.540 0.682 RESID 19 (T): CB 69.839 69.839 70.413 -0.574 RESID 19 (T): H 8.060 8.060 8.318 -0.258 RESID 20 (L): N 125.150 125.150 124.055 1.095 RESID 20 (L): HA 4.287 4.287 4.103 0.184 RESID 20 (L): CA 56.119 56.119 56.913 -0.794 RESID 20 (L): CB 42.079 42.079 41.917 0.162 RESID 20 (L): H 8.354 8.354 8.718 -0.364 RESID 21 (S): N 115.796 115.796 115.417 0.379 RESID 21 (S): HA 4.350 4.350 4.119 0.231 RESID 21 (S): CA 58.899 58.899 61.292 -2.393 RESID 21 (S): CB 63.363 63.363 62.873 0.490 RESID 21 (S): H 8.274 8.274 8.278 -0.004 RESID 22 (R): N 122.561 122.561 121.732 0.829 RESID 22 (R): HA 4.289 4.289 4.043 0.246 RESID 22 (R): CA 54.946 54.946 58.552 -3.606 RESID 22 (R): CB 30.369 30.369 29.875 0.494 RESID 22 (R): H 8.149 8.149 7.407 0.742 RESID 23 (I): N 121.335 121.335 119.927 1.408 RESID 23 (I): HA 4.001 4.001 3.736 0.265 RESID 23 (I): CA 61.671 61.671 63.993 -2.322 RESID 23 (I): CB 38.383 38.383 38.138 0.245 RESID 23 (I): H 8.002 8.002 7.886 0.116 RESID 24 (E): N 122.372 122.372 114.170 8.202 RESID 24 (E): HA 4.209 4.209 4.376 -0.167 RESID 24 (E): CA 56.115 56.115 55.684 0.431 RESID 24 (E): CB 29.306 29.306 30.438 -1.132 RESID 24 (E): H 8.317 8.317 8.479 -0.162 RESID 25 (H): N 118.365 118.365 118.961 -0.596 RESID 25 (H): HA 5.022 5.022 4.914 0.108 RESID 25 (H): CA 52.772 52.772 53.690 -0.918 RESID 25 (H): CB 28.551 28.551 29.332 -0.781 RESID 25 (H): H 8.323 8.323 7.794 0.529 RESID 26 (P): HA 4.468 4.468 4.380 0.088 RESID 26 (P): CA 63.834 63.834 64.057 -0.223 RESID 26 (P): CB 31.936 31.936 31.784 0.152 RESID 27 (G): N 108.880 108.880 105.873 3.007 RESID 27 (G): CA 45.212 45.212 45.274 -0.062 RESID 27 (G): H 8.594 8.594 8.588 0.006 RESID 28 (N): N 118.144 118.144 117.599 0.545 RESID 28 (N): HA 4.665 4.665 4.335 0.330 RESID 28 (N): CA 52.967 52.967 53.649 -0.682 RESID 28 (N): CB 38.579 38.579 37.419 1.160 RESID 28 (N): H 8.154 8.154 7.778 0.376 RESID 29 (Y): N 119.962 119.962 112.147 7.815 RESID 29 (Y): HA 4.520 4.520 4.163 0.357 RESID 29 (Y): CA 57.544 57.544 58.456 -0.912 RESID 29 (Y): CB 39.011 39.011 36.410 2.601 RESID 29 (Y): H 8.058 8.058 7.896 0.162 RESID 30 (D): N 120.874 120.874 117.543 3.331 RESID 30 (D): HA 4.679 4.679 4.185 0.494 RESID 30 (D): CA 52.827 52.827 55.122 -2.295 RESID 30 (D): CB 38.567 38.567 40.034 -1.467 RESID 30 (D): H 8.226 8.226 7.997 0.229 N HA C CA CB H RESID 4 (Q): 0.796 0.026 ----- 1.613 -1.229 0.613 RESID 5 (P): ----- 0.252 ----- -0.131 0.026 ----- RESID 6 (G): 2.196 ----- ----- -0.444 ----- 0.279 RESID 7 (Y): 0.493 -0.084 ----- -0.044 -0.798 0.627 RESID 8 (A): -1.254 0.015 ----- 0.264 -0.011 0.373 RESID 9 (Y): 0.531 0.105 ----- 0.830 0.544 0.415 RESID 10 (N): 2.407 0.152 ----- -0.335 -1.206 -0.152 RESID 11 (P): ----- -0.042 ----- -0.163 0.556 ----- RESID 12 (V): 3.775 -0.346 ----- 2.019 0.247 0.121 RESID 13 (L): -3.713 -0.412 ----- 0.574 -0.589 -0.783 RESID 14 (G): 1.939 ----- ----- 1.042 ----- -0.064 RESID 15 (I): -3.657 0.054 ----- -0.030 3.030 -0.553 RESID 16 (C): 1.114 -0.045 ----- -2.687 15.841 0.047 RESID 17 (T): 0.964 -0.015 ----- ----- -0.857 0.243 RESID 18 (I): 0.751 0.262 ----- 0.709 0.542 0.024 RESID 19 (T): -3.272 -0.117 ----- 0.682 -0.574 -0.258 RESID 20 (L): 1.095 0.184 ----- -0.794 0.162 -0.364 RESID 21 (S): 0.379 0.231 ----- -2.393 0.490 -0.004 RESID 22 (R): 0.829 0.246 ----- -3.606 0.494 0.742 RESID 23 (I): 1.408 0.265 ----- -2.322 0.245 0.116 RESID 24 (E): 8.202 -0.167 ----- 0.431 -1.132 -0.162 RESID 25 (H): -0.596 0.108 ----- -0.918 -0.781 0.529 RESID 26 (P): ----- 0.088 ----- -0.223 0.152 ----- RESID 27 (G): 3.007 ----- ----- -0.062 ----- 0.006 RESID 28 (N): 0.545 0.330 ----- -0.682 1.160 0.376 RESID 29 (Y): 7.815 0.357 ----- -0.912 2.601 0.162 RESID 30 (D): 3.331 0.494 ----- -2.295 -1.467 0.229 DATA CS_STAT_INFO N RMS: 3.070 ppm Count: 25 Average Difference: -1.034 +/- 2.950 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 30 Average Difference: -0.100 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.708 ppm Count: 27 Average Difference: 0.565 +/- 1.642 ppm DATA CS_STAT_INFO CB RMS: 4.102 ppm Count: 25 Average Difference: -1.174 +/- 4.011 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 25 Average Difference: -0.117 +/- 0.369 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.890 -3.276 RESID 3 (C): HA 4.799 4.799 4.559 0.240 RESID 3 (C): CA 51.792 51.792 57.201 -5.409 RESID 3 (C): CB 42.170 42.170 30.218 11.952 RESID 3 (C): H 7.958 7.958 7.615 0.343 RESID 4 (Q): N 121.450 121.450 120.779 0.671 RESID 4 (Q): HA 4.180 4.180 4.153 0.027 RESID 4 (Q): CA 54.557 54.557 53.063 1.494 RESID 4 (Q): CB 27.191 27.191 28.392 -1.201 RESID 4 (Q): H 8.737 8.737 8.166 0.571 RESID 5 (P): HA 4.409 4.409 4.177 0.232 RESID 5 (P): CA 64.354 64.354 64.392 -0.038 RESID 5 (P): CB 31.710 31.710 31.658 0.052 RESID 6 (G): N 111.865 111.865 109.857 2.008 RESID 6 (G): CA 45.063 45.063 45.493 -0.430 RESID 6 (G): H 8.948 8.948 8.679 0.269 RESID 7 (Y): N 120.136 120.136 119.691 0.445 RESID 7 (Y): HA 5.057 5.057 5.076 -0.019 RESID 7 (Y): CA 56.393 56.393 56.511 -0.118 RESID 7 (Y): CB 41.345 41.345 42.090 -0.745 RESID 7 (Y): H 8.300 8.300 7.658 0.642 RESID 8 (A): N 121.599 121.599 122.773 -1.174 RESID 8 (A): HA 4.686 4.686 4.695 -0.009 RESID 8 (A): CA 50.942 50.942 50.720 0.222 RESID 8 (A): CB 22.157 22.157 22.118 0.039 RESID 8 (A): H 9.286 9.286 8.906 0.380 RESID 9 (Y): N 124.797 124.797 124.359 0.438 RESID 9 (Y): HA 4.338 4.338 4.239 0.099 RESID 9 (Y): CA 59.315 59.315 58.536 0.778 RESID 9 (Y): CB 38.798 38.798 38.258 0.540 RESID 9 (Y): H 9.112 9.112 8.721 0.391 RESID 10 (N): N 128.087 128.087 125.675 2.412 RESID 10 (N): HA 5.079 5.079 4.932 0.147 RESID 10 (N): CA 49.172 49.172 49.514 -0.342 RESID 10 (N): CB 38.824 38.824 40.053 -1.228 RESID 10 (N): H 8.210 8.210 8.372 -0.162 RESID 11 (P): HA 4.065 4.065 4.102 -0.037 RESID 11 (P): CA 63.988 63.988 64.153 -0.165 RESID 11 (P): CB 32.043 32.043 31.525 0.518 RESID 12 (V): N 119.341 119.341 115.034 4.307 RESID 12 (V): HA 3.758 3.758 4.046 -0.288 RESID 12 (V): CA 65.103 65.103 63.230 1.873 RESID 12 (V): CB 31.723 31.723 32.066 -0.343 RESID 12 (V): H 7.570 7.570 7.512 0.058 RESID 13 (L): N 116.412 116.412 120.340 -3.928 RESID 13 (L): HA 4.289 4.289 4.712 -0.423 RESID 13 (L): CA 55.820 55.820 55.377 0.443 RESID 13 (L): CB 43.984 43.984 44.635 -0.651 RESID 13 (L): H 6.902 6.902 7.726 -0.824 RESID 14 (G): N 108.651 108.651 107.276 1.375 RESID 14 (G): CA 46.243 46.243 45.114 1.129 RESID 14 (G): H 8.387 8.387 8.605 -0.218 RESID 15 (I): N 109.703 109.703 114.070 -4.367 RESID 15 (I): HA 4.829 4.829 4.803 0.026 RESID 15 (I): CA 58.677 58.677 58.895 -0.218 RESID 15 (I): CB 43.373 43.373 40.431 2.942 RESID 15 (I): H 6.727 6.727 7.312 -0.585 RESID 16 (C): N 120.648 120.648 120.698 -0.050 RESID 16 (C): HA 5.192 5.192 5.281 -0.089 RESID 16 (C): CA 55.993 55.993 58.203 -2.210 RESID 16 (C): CB 43.124 43.124 26.961 16.163 RESID 16 (C): H 8.811 8.811 8.689 0.122 RESID 17 (T): N 116.440 116.440 114.327 2.113 RESID 17 (T): HA 4.859 4.859 4.822 0.037 RESID 17 (T): CB 69.862 69.862 71.365 -1.503 RESID 17 (T): H 9.357 9.357 8.959 0.398 RESID 18 (I): N 124.956 124.956 123.353 1.603 RESID 18 (I): HA 3.392 3.392 3.068 0.324 RESID 18 (I): CA 62.208 62.208 61.931 0.277 RESID 18 (I): CB 38.935 38.935 38.286 0.649 RESID 18 (I): H 8.493 8.493 8.346 0.147 RESID 19 (T): N 119.997 119.997 122.145 -2.148 RESID 19 (T): HA 4.331 4.331 4.439 -0.108 RESID 19 (T): CA 61.222 61.222 60.189 1.033 RESID 19 (T): CB 69.839 69.839 70.885 -1.046 RESID 19 (T): H 8.060 8.060 8.037 0.023 RESID 20 (L): N 125.150 125.150 127.234 -2.084 RESID 20 (L): HA 4.287 4.287 4.184 0.103 RESID 20 (L): CA 56.119 56.119 57.538 -1.419 RESID 20 (L): CB 42.079 42.079 42.095 -0.016 RESID 20 (L): H 8.354 8.354 8.678 -0.324 RESID 21 (S): N 115.796 115.796 114.341 1.455 RESID 21 (S): HA 4.350 4.350 4.262 0.088 RESID 21 (S): CA 58.899 58.899 60.747 -1.848 RESID 21 (S): CB 63.363 63.363 62.966 0.397 RESID 21 (S): H 8.274 8.274 8.059 0.215 RESID 22 (R): N 122.561 122.561 122.145 0.416 RESID 22 (R): HA 4.289 4.289 4.057 0.232 RESID 22 (R): CA 54.946 54.946 58.189 -3.243 RESID 22 (R): CB 30.369 30.369 30.036 0.333 RESID 22 (R): H 8.149 8.149 7.560 0.589 RESID 23 (I): N 121.335 121.335 119.216 2.119 RESID 23 (I): HA 4.001 4.001 3.778 0.223 RESID 23 (I): CA 61.671 61.671 63.984 -2.313 RESID 23 (I): CB 38.383 38.383 38.200 0.183 RESID 23 (I): H 8.002 8.002 7.970 0.032 RESID 24 (E): N 122.372 122.372 114.799 7.573 RESID 24 (E): HA 4.209 4.209 4.266 -0.057 RESID 24 (E): CA 56.115 56.115 56.184 -0.069 RESID 24 (E): CB 29.306 29.306 31.276 -1.970 RESID 24 (E): H 8.317 8.317 8.624 -0.307 RESID 25 (H): N 118.365 118.365 113.852 4.513 RESID 25 (H): HA 5.022 5.022 4.841 0.181 RESID 25 (H): CA 52.772 52.772 53.574 -0.802 RESID 25 (H): CB 28.551 28.551 29.529 -0.978 RESID 25 (H): H 8.323 8.323 7.645 0.678 RESID 26 (P): HA 4.468 4.468 4.443 0.025 RESID 26 (P): CA 63.834 63.834 64.927 -1.093 RESID 26 (P): CB 31.936 31.936 32.053 -0.117 RESID 27 (G): N 108.880 108.880 105.868 3.012 RESID 27 (G): CA 45.212 45.212 44.957 0.255 RESID 27 (G): H 8.594 8.594 8.559 0.035 RESID 28 (N): N 118.144 118.144 117.085 1.059 RESID 28 (N): HA 4.665 4.665 3.287 1.378 RESID 28 (N): CA 52.967 52.967 52.746 0.221 RESID 28 (N): CB 38.579 38.579 37.482 1.097 RESID 28 (N): H 8.154 8.154 8.334 -0.180 RESID 29 (Y): N 119.962 119.962 118.399 1.563 RESID 29 (Y): HA 4.520 4.520 4.791 -0.271 RESID 29 (Y): CA 57.544 57.544 54.840 2.704 RESID 29 (Y): CB 39.011 39.011 36.433 2.578 RESID 29 (Y): H 8.058 8.058 7.025 1.033 RESID 30 (D): N 120.874 120.874 120.948 -0.074 RESID 30 (D): HA 4.679 4.679 4.436 0.243 RESID 30 (D): CA 52.827 52.827 53.773 -0.945 RESID 30 (D): CB 38.567 38.567 40.355 -1.788 RESID 30 (D): H 8.226 8.226 8.439 -0.213 N HA C CA CB H RESID 4 (Q): 0.671 0.027 ----- 1.494 -1.201 0.571 RESID 5 (P): ----- 0.232 ----- -0.038 0.052 ----- RESID 6 (G): 2.008 ----- ----- -0.430 ----- 0.269 RESID 7 (Y): 0.445 -0.019 ----- -0.118 -0.745 0.642 RESID 8 (A): -1.174 -0.009 ----- 0.222 0.039 0.380 RESID 9 (Y): 0.438 0.099 ----- 0.778 0.540 0.391 RESID 10 (N): 2.412 0.147 ----- -0.342 -1.228 -0.162 RESID 11 (P): ----- -0.037 ----- -0.165 0.518 ----- RESID 12 (V): 4.307 -0.288 ----- 1.873 -0.343 0.058 RESID 13 (L): -3.928 -0.423 ----- 0.443 -0.651 -0.824 RESID 14 (G): 1.375 ----- ----- 1.129 ----- -0.218 RESID 15 (I): -4.367 0.026 ----- -0.218 2.942 -0.585 RESID 16 (C): -0.050 -0.089 ----- -2.210 16.163 0.122 RESID 17 (T): 2.113 0.037 ----- ----- -1.503 0.398 RESID 18 (I): 1.603 0.324 ----- 0.277 0.649 0.147 RESID 19 (T): -2.148 -0.108 ----- 1.033 -1.046 0.023 RESID 20 (L): -2.084 0.103 ----- -1.419 -0.016 -0.324 RESID 21 (S): 1.455 0.088 ----- -1.848 0.397 0.215 RESID 22 (R): 0.416 0.232 ----- -3.243 0.333 0.589 RESID 23 (I): 2.119 0.223 ----- -2.313 0.183 0.032 RESID 24 (E): 7.573 -0.057 ----- -0.069 -1.970 -0.307 RESID 25 (H): 4.513 0.181 ----- -0.802 -0.978 0.678 RESID 26 (P): ----- 0.025 ----- -1.093 -0.117 ----- RESID 27 (G): 3.012 ----- ----- 0.255 ----- 0.035 RESID 28 (N): 1.059 1.378 ----- 0.221 1.097 -0.180 RESID 29 (Y): 1.563 -0.271 ----- 2.704 2.578 1.033 RESID 30 (D): -0.074 0.243 ----- -0.945 -1.788 -0.213 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 25 Average Difference: -0.799 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 30 Average Difference: -0.099 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.667 ppm Count: 27 Average Difference: 0.379 +/- 1.654 ppm DATA CS_STAT_INFO CB RMS: 4.182 ppm Count: 25 Average Difference: -1.034 +/- 4.136 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 25 Average Difference: -0.125 +/- 0.425 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.623 -3.009 RESID 3 (C): HA 4.799 4.799 4.529 0.270 RESID 3 (C): CA 51.792 51.792 57.812 -6.020 RESID 3 (C): CB 42.170 42.170 29.748 12.422 RESID 3 (C): H 7.958 7.958 7.570 0.388 RESID 4 (Q): N 121.450 121.450 121.005 0.445 RESID 4 (Q): HA 4.180 4.180 4.135 0.045 RESID 4 (Q): CA 54.557 54.557 53.046 1.511 RESID 4 (Q): CB 27.191 27.191 28.411 -1.220 RESID 4 (Q): H 8.737 8.737 8.178 0.559 RESID 5 (P): HA 4.409 4.409 4.255 0.154 RESID 5 (P): CA 64.354 64.354 64.254 0.100 RESID 5 (P): CB 31.710 31.710 31.490 0.220 RESID 6 (G): N 111.865 111.865 110.328 1.537 RESID 6 (G): CA 45.063 45.063 45.545 -0.482 RESID 6 (G): H 8.948 8.948 8.793 0.155 RESID 7 (Y): N 120.136 120.136 119.589 0.547 RESID 7 (Y): HA 5.057 5.057 4.972 0.085 RESID 7 (Y): CA 56.393 56.393 56.583 -0.190 RESID 7 (Y): CB 41.345 41.345 42.101 -0.756 RESID 7 (Y): H 8.300 8.300 7.584 0.716 RESID 8 (A): N 121.599 121.599 122.756 -1.157 RESID 8 (A): HA 4.686 4.686 4.690 -0.004 RESID 8 (A): CA 50.942 50.942 50.607 0.335 RESID 8 (A): CB 22.157 22.157 22.092 0.065 RESID 8 (A): H 9.286 9.286 8.942 0.344 RESID 9 (Y): N 124.797 124.797 124.801 -0.004 RESID 9 (Y): HA 4.338 4.338 4.242 0.096 RESID 9 (Y): CA 59.315 59.315 58.147 1.168 RESID 9 (Y): CB 38.798 38.798 38.130 0.668 RESID 9 (Y): H 9.112 9.112 8.727 0.385 RESID 10 (N): N 128.087 128.087 125.988 2.099 RESID 10 (N): HA 5.079 5.079 4.889 0.190 RESID 10 (N): CA 49.172 49.172 49.487 -0.315 RESID 10 (N): CB 38.824 38.824 40.384 -1.560 RESID 10 (N): H 8.210 8.210 8.704 -0.494 RESID 11 (P): HA 4.065 4.065 4.395 -0.330 RESID 11 (P): CA 63.988 63.988 64.203 -0.214 RESID 11 (P): CB 32.043 32.043 31.629 0.414 RESID 12 (V): N 119.341 119.341 116.134 3.207 RESID 12 (V): HA 3.758 3.758 4.095 -0.337 RESID 12 (V): CA 65.103 65.103 63.394 1.709 RESID 12 (V): CB 31.723 31.723 31.847 -0.124 RESID 12 (V): H 7.570 7.570 7.534 0.036 RESID 13 (L): N 116.412 116.412 120.127 -3.715 RESID 13 (L): HA 4.289 4.289 4.747 -0.458 RESID 13 (L): CA 55.820 55.820 55.248 0.572 RESID 13 (L): CB 43.984 43.984 44.455 -0.471 RESID 13 (L): H 6.902 6.902 7.522 -0.620 RESID 14 (G): N 108.651 108.651 107.435 1.216 RESID 14 (G): CA 46.243 46.243 45.065 1.178 RESID 14 (G): H 8.387 8.387 8.554 -0.167 RESID 15 (I): N 109.703 109.703 113.751 -4.048 RESID 15 (I): HA 4.829 4.829 4.755 0.074 RESID 15 (I): CA 58.677 58.677 58.928 -0.251 RESID 15 (I): CB 43.373 43.373 40.242 3.131 RESID 15 (I): H 6.727 6.727 7.412 -0.685 RESID 16 (C): N 120.648 120.648 120.350 0.298 RESID 16 (C): HA 5.192 5.192 5.450 -0.258 RESID 16 (C): CA 55.993 55.993 58.644 -2.651 RESID 16 (C): CB 43.124 43.124 27.366 15.758 RESID 16 (C): H 8.811 8.811 8.686 0.125 RESID 17 (T): N 116.440 116.440 115.168 1.272 RESID 17 (T): HA 4.859 4.859 4.852 0.007 RESID 17 (T): CB 69.862 69.862 71.517 -1.655 RESID 17 (T): H 9.357 9.357 9.016 0.341 RESID 18 (I): N 124.956 124.956 124.007 0.949 RESID 18 (I): HA 3.392 3.392 3.078 0.314 RESID 18 (I): CA 62.208 62.208 61.964 0.244 RESID 18 (I): CB 38.935 38.935 38.549 0.386 RESID 18 (I): H 8.493 8.493 8.452 0.041 RESID 19 (T): N 119.997 119.997 122.506 -2.509 RESID 19 (T): HA 4.331 4.331 4.427 -0.096 RESID 19 (T): CA 61.222 61.222 59.907 1.315 RESID 19 (T): CB 69.839 69.839 70.427 -0.588 RESID 19 (T): H 8.060 8.060 8.278 -0.218 RESID 20 (L): N 125.150 125.150 122.493 2.657 RESID 20 (L): HA 4.287 4.287 4.381 -0.094 RESID 20 (L): CA 56.119 56.119 55.810 0.309 RESID 20 (L): CB 42.079 42.079 40.880 1.199 RESID 20 (L): H 8.354 8.354 8.627 -0.273 RESID 21 (S): N 115.796 115.796 112.077 3.719 RESID 21 (S): HA 4.350 4.350 4.047 0.303 RESID 21 (S): CA 58.899 58.899 58.634 0.265 RESID 21 (S): CB 63.363 63.363 63.001 0.362 RESID 21 (S): H 8.274 8.274 7.483 0.791 RESID 22 (R): N 122.561 122.561 120.409 2.152 RESID 22 (R): HA 4.289 4.289 4.541 -0.252 RESID 22 (R): CA 54.946 54.946 57.233 -2.287 RESID 22 (R): CB 30.369 30.369 32.022 -1.653 RESID 22 (R): H 8.149 8.149 7.686 0.463 RESID 23 (I): N 121.335 121.335 121.692 -0.357 RESID 23 (I): HA 4.001 4.001 3.769 0.232 RESID 23 (I): CA 61.671 61.671 65.052 -3.381 RESID 23 (I): CB 38.383 38.383 38.298 0.085 RESID 23 (I): H 8.002 8.002 7.637 0.365 RESID 24 (E): N 122.372 122.372 118.201 4.171 RESID 24 (E): HA 4.209 4.209 4.164 0.045 RESID 24 (E): CA 56.115 56.115 55.469 0.646 RESID 24 (E): CB 29.306 29.306 29.063 0.243 RESID 24 (E): H 8.317 8.317 8.121 0.196 RESID 25 (H): N 118.365 118.365 114.717 3.648 RESID 25 (H): HA 5.022 5.022 4.994 0.028 RESID 25 (H): CA 52.772 52.772 54.045 -1.273 RESID 25 (H): CB 28.551 28.551 27.740 0.811 RESID 25 (H): H 8.323 8.323 7.514 0.809 RESID 26 (P): HA 4.468 4.468 4.329 0.139 RESID 26 (P): CA 63.834 63.834 64.950 -1.116 RESID 26 (P): CB 31.936 31.936 32.160 -0.224 RESID 27 (G): N 108.880 108.880 103.615 5.265 RESID 27 (G): CA 45.212 45.212 45.165 0.047 RESID 27 (G): H 8.594 8.594 8.627 -0.033 RESID 28 (N): N 118.144 118.144 117.139 1.005 RESID 28 (N): HA 4.665 4.665 4.239 0.426 RESID 28 (N): CA 52.967 52.967 53.352 -0.385 RESID 28 (N): CB 38.579 38.579 37.465 1.114 RESID 28 (N): H 8.154 8.154 7.952 0.202 RESID 29 (Y): N 119.962 119.962 115.301 4.661 RESID 29 (Y): HA 4.520 4.520 4.868 -0.348 RESID 29 (Y): CA 57.544 57.544 54.364 3.180 RESID 29 (Y): CB 39.011 39.011 36.314 2.697 RESID 29 (Y): H 8.058 8.058 7.240 0.818 RESID 30 (D): N 120.874 120.874 122.241 -1.367 RESID 30 (D): HA 4.679 4.679 4.269 0.410 RESID 30 (D): CA 52.827 52.827 55.016 -2.189 RESID 30 (D): CB 38.567 38.567 41.148 -2.581 RESID 30 (D): H 8.226 8.226 8.360 -0.134 N HA C CA CB H RESID 4 (Q): 0.445 0.045 ----- 1.511 -1.220 0.559 RESID 5 (P): ----- 0.154 ----- 0.100 0.220 ----- RESID 6 (G): 1.537 ----- ----- -0.482 ----- 0.155 RESID 7 (Y): 0.547 0.085 ----- -0.190 -0.756 0.716 RESID 8 (A): -1.157 -0.004 ----- 0.335 0.065 0.344 RESID 9 (Y): -0.004 0.096 ----- 1.168 0.668 0.385 RESID 10 (N): 2.099 0.190 ----- -0.315 -1.560 -0.494 RESID 11 (P): ----- -0.330 ----- -0.214 0.414 ----- RESID 12 (V): 3.207 -0.337 ----- 1.709 -0.124 0.036 RESID 13 (L): -3.715 -0.458 ----- 0.572 -0.471 -0.620 RESID 14 (G): 1.216 ----- ----- 1.178 ----- -0.167 RESID 15 (I): -4.048 0.074 ----- -0.251 3.131 -0.685 RESID 16 (C): 0.298 -0.258 ----- -2.651 15.758 0.125 RESID 17 (T): 1.272 0.007 ----- ----- -1.655 0.341 RESID 18 (I): 0.949 0.314 ----- 0.244 0.386 0.041 RESID 19 (T): -2.509 -0.096 ----- 1.315 -0.588 -0.218 RESID 20 (L): 2.657 -0.094 ----- 0.309 1.199 -0.273 RESID 21 (S): 3.719 0.303 ----- 0.265 0.362 0.791 RESID 22 (R): 2.152 -0.252 ----- -2.287 -1.653 0.463 RESID 23 (I): -0.357 0.232 ----- -3.381 0.085 0.365 RESID 24 (E): 4.171 0.045 ----- 0.646 0.243 0.196 RESID 25 (H): 3.648 0.028 ----- -1.273 0.811 0.809 RESID 26 (P): ----- 0.139 ----- -1.116 -0.224 ----- RESID 27 (G): 5.265 ----- ----- 0.047 ----- -0.033 RESID 28 (N): 1.005 0.426 ----- -0.385 1.114 0.202 RESID 29 (Y): 4.661 -0.348 ----- 3.180 2.697 0.818 RESID 30 (D): -1.367 0.410 ----- -2.189 -2.581 -0.134 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 25 Average Difference: -0.907 +/- 2.554 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 30 Average Difference: -0.045 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.817 ppm Count: 27 Average Difference: 0.303 +/- 1.825 ppm DATA CS_STAT_INFO CB RMS: 4.201 ppm Count: 25 Average Difference: -1.150 +/- 4.124 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 25 Average Difference: -0.164 +/- 0.427 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 124.066 -3.452 RESID 3 (C): HA 4.799 4.799 4.556 0.243 RESID 3 (C): CA 51.792 51.792 57.255 -5.463 RESID 3 (C): CB 42.170 42.170 30.012 12.158 RESID 3 (C): H 7.958 7.958 7.619 0.339 RESID 4 (Q): N 121.450 121.450 120.920 0.530 RESID 4 (Q): HA 4.180 4.180 4.124 0.056 RESID 4 (Q): CA 54.557 54.557 53.039 1.518 RESID 4 (Q): CB 27.191 27.191 28.397 -1.206 RESID 4 (Q): H 8.737 8.737 8.172 0.565 RESID 5 (P): HA 4.409 4.409 4.173 0.236 RESID 5 (P): CA 64.354 64.354 64.405 -0.051 RESID 5 (P): CB 31.710 31.710 31.659 0.051 RESID 6 (G): N 111.865 111.865 109.792 2.073 RESID 6 (G): CA 45.063 45.063 45.490 -0.428 RESID 6 (G): H 8.948 8.948 8.676 0.272 RESID 7 (Y): N 120.136 120.136 119.632 0.504 RESID 7 (Y): HA 5.057 5.057 5.124 -0.067 RESID 7 (Y): CA 56.393 56.393 56.479 -0.086 RESID 7 (Y): CB 41.345 41.345 42.177 -0.832 RESID 7 (Y): H 8.300 8.300 7.646 0.654 RESID 8 (A): N 121.599 121.599 122.638 -1.039 RESID 8 (A): HA 4.686 4.686 4.683 0.003 RESID 8 (A): CA 50.942 50.942 50.705 0.237 RESID 8 (A): CB 22.157 22.157 22.165 -0.008 RESID 8 (A): H 9.286 9.286 8.906 0.380 RESID 9 (Y): N 124.797 124.797 124.155 0.642 RESID 9 (Y): HA 4.338 4.338 4.244 0.094 RESID 9 (Y): CA 59.315 59.315 58.500 0.815 RESID 9 (Y): CB 38.798 38.798 38.268 0.530 RESID 9 (Y): H 9.112 9.112 8.704 0.408 RESID 10 (N): N 128.087 128.087 125.665 2.422 RESID 10 (N): HA 5.079 5.079 4.931 0.148 RESID 10 (N): CA 49.172 49.172 49.505 -0.333 RESID 10 (N): CB 38.824 38.824 40.028 -1.204 RESID 10 (N): H 8.210 8.210 8.417 -0.207 RESID 11 (P): HA 4.065 4.065 4.110 -0.045 RESID 11 (P): CA 63.988 63.988 64.311 -0.323 RESID 11 (P): CB 32.043 32.043 31.520 0.523 RESID 12 (V): N 119.341 119.341 115.408 3.933 RESID 12 (V): HA 3.758 3.758 4.068 -0.310 RESID 12 (V): CA 65.103 65.103 63.526 1.577 RESID 12 (V): CB 31.723 31.723 31.912 -0.189 RESID 12 (V): H 7.570 7.570 7.483 0.087 RESID 13 (L): N 116.412 116.412 120.060 -3.648 RESID 13 (L): HA 4.289 4.289 4.739 -0.450 RESID 13 (L): CA 55.820 55.820 55.197 0.623 RESID 13 (L): CB 43.984 43.984 44.472 -0.488 RESID 13 (L): H 6.902 6.902 7.709 -0.807 RESID 14 (G): N 108.651 108.651 107.124 1.527 RESID 14 (G): CA 46.243 46.243 45.154 1.089 RESID 14 (G): H 8.387 8.387 8.576 -0.189 RESID 15 (I): N 109.703 109.703 113.966 -4.263 RESID 15 (I): HA 4.829 4.829 4.792 0.037 RESID 15 (I): CA 58.677 58.677 58.911 -0.234 RESID 15 (I): CB 43.373 43.373 40.392 2.981 RESID 15 (I): H 6.727 6.727 7.305 -0.578 RESID 16 (C): N 120.648 120.648 119.826 0.822 RESID 16 (C): HA 5.192 5.192 5.284 -0.092 RESID 16 (C): CA 55.993 55.993 58.495 -2.502 RESID 16 (C): CB 43.124 43.124 27.449 15.675 RESID 16 (C): H 8.811 8.811 8.719 0.092 RESID 17 (T): N 116.440 116.440 115.552 0.888 RESID 17 (T): HA 4.859 4.859 4.832 0.027 RESID 17 (T): CB 69.862 69.862 71.064 -1.202 RESID 17 (T): H 9.357 9.357 9.230 0.127 RESID 18 (I): N 124.956 124.956 123.244 1.712 RESID 18 (I): HA 3.392 3.392 3.048 0.344 RESID 18 (I): CA 62.208 62.208 61.739 0.470 RESID 18 (I): CB 38.935 38.935 38.197 0.738 RESID 18 (I): H 8.493 8.493 8.337 0.156 RESID 19 (T): N 119.997 119.997 122.378 -2.381 RESID 19 (T): HA 4.331 4.331 4.408 -0.077 RESID 19 (T): CA 61.222 61.222 60.027 1.195 RESID 19 (T): CB 69.839 69.839 70.449 -0.610 RESID 19 (T): H 8.060 8.060 8.221 -0.161 RESID 20 (L): N 125.150 125.150 126.309 -1.159 RESID 20 (L): HA 4.287 4.287 4.175 0.112 RESID 20 (L): CA 56.119 56.119 56.959 -0.840 RESID 20 (L): CB 42.079 42.079 41.269 0.810 RESID 20 (L): H 8.354 8.354 8.763 -0.409 RESID 21 (S): N 115.796 115.796 113.614 2.182 RESID 21 (S): HA 4.350 4.350 3.867 0.483 RESID 21 (S): CA 58.899 58.899 61.119 -2.220 RESID 21 (S): CB 63.363 63.363 63.051 0.312 RESID 21 (S): H 8.274 8.274 7.934 0.340 RESID 22 (R): N 122.561 122.561 119.857 2.704 RESID 22 (R): HA 4.289 4.289 4.034 0.255 RESID 22 (R): CA 54.946 54.946 58.108 -3.162 RESID 22 (R): CB 30.369 30.369 30.254 0.115 RESID 22 (R): H 8.149 8.149 7.569 0.580 RESID 23 (I): N 121.335 121.335 118.419 2.916 RESID 23 (I): HA 4.001 4.001 3.793 0.208 RESID 23 (I): CA 61.671 61.671 63.767 -2.096 RESID 23 (I): CB 38.383 38.383 37.355 1.028 RESID 23 (I): H 8.002 8.002 7.719 0.283 RESID 24 (E): N 122.372 122.372 114.424 7.948 RESID 24 (E): HA 4.209 4.209 4.193 0.016 RESID 24 (E): CA 56.115 56.115 54.583 1.532 RESID 24 (E): CB 29.306 29.306 31.489 -2.183 RESID 24 (E): H 8.317 8.317 8.212 0.105 RESID 25 (H): N 118.365 118.365 115.555 2.810 RESID 25 (H): HA 5.022 5.022 4.515 0.507 RESID 25 (H): CA 52.772 52.772 56.110 -3.338 RESID 25 (H): CB 28.551 28.551 28.014 0.537 RESID 25 (H): H 8.323 8.323 8.279 0.044 RESID 26 (P): HA 4.468 4.468 4.413 0.055 RESID 26 (P): CA 63.834 63.834 66.062 -2.228 RESID 26 (P): CB 31.936 31.936 31.730 0.206 RESID 27 (G): N 108.880 108.880 103.810 5.070 RESID 27 (G): CA 45.212 45.212 46.851 -1.639 RESID 27 (G): H 8.594 8.594 8.730 -0.136 RESID 28 (N): N 118.144 118.144 117.965 0.179 RESID 28 (N): HA 4.665 4.665 4.656 0.009 RESID 28 (N): CA 52.967 52.967 54.319 -1.352 RESID 28 (N): CB 38.579 38.579 38.952 -0.373 RESID 28 (N): H 8.154 8.154 8.105 0.049 RESID 29 (Y): N 119.962 119.962 119.397 0.565 RESID 29 (Y): HA 4.520 4.520 4.523 -0.003 RESID 29 (Y): CA 57.544 57.544 60.203 -2.659 RESID 29 (Y): CB 39.011 39.011 37.861 1.150 RESID 29 (Y): H 8.058 8.058 7.723 0.335 RESID 30 (D): N 120.874 120.874 118.373 2.501 RESID 30 (D): HA 4.679 4.679 4.502 0.177 RESID 30 (D): CA 52.827 52.827 53.915 -1.088 RESID 30 (D): CB 38.567 38.567 39.687 -1.120 RESID 30 (D): H 8.226 8.226 8.013 0.213 N HA C CA CB H RESID 4 (Q): 0.530 0.056 ----- 1.518 -1.206 0.565 RESID 5 (P): ----- 0.236 ----- -0.051 0.051 ----- RESID 6 (G): 2.073 ----- ----- -0.428 ----- 0.272 RESID 7 (Y): 0.504 -0.067 ----- -0.086 -0.832 0.654 RESID 8 (A): -1.039 0.003 ----- 0.237 -0.008 0.380 RESID 9 (Y): 0.642 0.094 ----- 0.815 0.530 0.408 RESID 10 (N): 2.422 0.148 ----- -0.333 -1.204 -0.207 RESID 11 (P): ----- -0.045 ----- -0.323 0.523 ----- RESID 12 (V): 3.933 -0.310 ----- 1.577 -0.189 0.087 RESID 13 (L): -3.648 -0.450 ----- 0.623 -0.488 -0.807 RESID 14 (G): 1.527 ----- ----- 1.089 ----- -0.189 RESID 15 (I): -4.263 0.037 ----- -0.234 2.981 -0.578 RESID 16 (C): 0.822 -0.092 ----- -2.502 15.675 0.092 RESID 17 (T): 0.888 0.027 ----- ----- -1.202 0.127 RESID 18 (I): 1.712 0.344 ----- 0.470 0.738 0.156 RESID 19 (T): -2.381 -0.077 ----- 1.195 -0.610 -0.161 RESID 20 (L): -1.159 0.112 ----- -0.840 0.810 -0.409 RESID 21 (S): 2.182 0.483 ----- -2.220 0.312 0.340 RESID 22 (R): 2.704 0.255 ----- -3.162 0.115 0.580 RESID 23 (I): 2.916 0.208 ----- -2.096 1.028 0.283 RESID 24 (E): 7.948 0.016 ----- 1.532 -2.183 0.105 RESID 25 (H): 2.810 0.507 ----- -3.338 0.537 0.044 RESID 26 (P): ----- 0.055 ----- -2.228 0.206 ----- RESID 27 (G): 5.070 ----- ----- -1.639 ----- -0.136 RESID 28 (N): 0.179 0.009 ----- -1.352 -0.373 0.049 RESID 29 (Y): 0.565 -0.003 ----- -2.659 1.150 0.335 RESID 30 (D): 2.501 0.177 ----- -1.088 -1.120 0.213 DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 25 Average Difference: -1.039 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 30 Average Difference: -0.092 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.891 ppm Count: 27 Average Difference: 0.777 +/- 1.757 ppm DATA CS_STAT_INFO CB RMS: 4.093 ppm Count: 25 Average Difference: -1.096 +/- 4.025 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 25 Average Difference: -0.102 +/- 0.355 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.983 -3.369 RESID 3 (C): HA 4.799 4.799 4.544 0.255 RESID 3 (C): CA 51.792 51.792 57.215 -5.423 RESID 3 (C): CB 42.170 42.170 30.173 11.997 RESID 3 (C): H 7.958 7.958 7.620 0.338 RESID 4 (Q): N 121.450 121.450 120.681 0.769 RESID 4 (Q): HA 4.180 4.180 4.129 0.051 RESID 4 (Q): CA 54.557 54.557 53.048 1.509 RESID 4 (Q): CB 27.191 27.191 28.400 -1.209 RESID 4 (Q): H 8.737 8.737 8.146 0.591 RESID 5 (P): HA 4.409 4.409 4.215 0.194 RESID 5 (P): CA 64.354 64.354 64.201 0.153 RESID 5 (P): CB 31.710 31.710 31.775 -0.065 RESID 6 (G): N 111.865 111.865 110.849 1.016 RESID 6 (G): CA 45.063 45.063 45.991 -0.928 RESID 6 (G): H 8.948 8.948 8.689 0.259 RESID 7 (Y): N 120.136 120.136 119.663 0.473 RESID 7 (Y): HA 5.057 5.057 5.114 -0.057 RESID 7 (Y): CA 56.393 56.393 56.420 -0.027 RESID 7 (Y): CB 41.345 41.345 42.148 -0.803 RESID 7 (Y): H 8.300 8.300 7.621 0.679 RESID 8 (A): N 121.599 121.599 121.303 0.296 RESID 8 (A): HA 4.686 4.686 4.653 0.033 RESID 8 (A): CA 50.942 50.942 50.941 0.001 RESID 8 (A): CB 22.157 22.157 22.021 0.136 RESID 8 (A): H 9.286 9.286 8.889 0.397 RESID 9 (Y): N 124.797 124.797 122.660 2.137 RESID 9 (Y): HA 4.338 4.338 4.306 0.032 RESID 9 (Y): CA 59.315 59.315 57.794 1.521 RESID 9 (Y): CB 38.798 38.798 38.539 0.259 RESID 9 (Y): H 9.112 9.112 8.625 0.487 RESID 10 (N): N 128.087 128.087 125.567 2.520 RESID 10 (N): HA 5.079 5.079 4.940 0.139 RESID 10 (N): CA 49.172 49.172 49.522 -0.350 RESID 10 (N): CB 38.824 38.824 40.029 -1.205 RESID 10 (N): H 8.210 8.210 8.471 -0.261 RESID 11 (P): HA 4.065 4.065 4.081 -0.016 RESID 11 (P): CA 63.988 63.988 63.972 0.016 RESID 11 (P): CB 32.043 32.043 31.492 0.551 RESID 12 (V): N 119.341 119.341 115.534 3.807 RESID 12 (V): HA 3.758 3.758 4.084 -0.326 RESID 12 (V): CA 65.103 65.103 63.336 1.767 RESID 12 (V): CB 31.723 31.723 31.651 0.072 RESID 12 (V): H 7.570 7.570 7.461 0.109 RESID 13 (L): N 116.412 116.412 120.254 -3.842 RESID 13 (L): HA 4.289 4.289 4.676 -0.387 RESID 13 (L): CA 55.820 55.820 55.319 0.501 RESID 13 (L): CB 43.984 43.984 44.680 -0.696 RESID 13 (L): H 6.902 6.902 7.706 -0.804 RESID 14 (G): N 108.651 108.651 107.360 1.291 RESID 14 (G): CA 46.243 46.243 45.119 1.124 RESID 14 (G): H 8.387 8.387 8.582 -0.195 RESID 15 (I): N 109.703 109.703 114.233 -4.530 RESID 15 (I): HA 4.829 4.829 4.811 0.018 RESID 15 (I): CA 58.677 58.677 58.877 -0.201 RESID 15 (I): CB 43.373 43.373 40.433 2.940 RESID 15 (I): H 6.727 6.727 7.303 -0.576 RESID 16 (C): N 120.648 120.648 119.801 0.847 RESID 16 (C): HA 5.192 5.192 5.299 -0.107 RESID 16 (C): CA 55.993 55.993 58.438 -2.445 RESID 16 (C): CB 43.124 43.124 27.530 15.594 RESID 16 (C): H 8.811 8.811 8.698 0.113 RESID 17 (T): N 116.440 116.440 115.559 0.881 RESID 17 (T): HA 4.859 4.859 4.841 0.018 RESID 17 (T): CB 69.862 69.862 71.116 -1.254 RESID 17 (T): H 9.357 9.357 9.197 0.161 RESID 18 (I): N 124.956 124.956 123.717 1.239 RESID 18 (I): HA 3.392 3.392 3.099 0.293 RESID 18 (I): CA 62.208 62.208 61.682 0.526 RESID 18 (I): CB 38.935 38.935 38.517 0.418 RESID 18 (I): H 8.493 8.493 8.416 0.077 RESID 19 (T): N 119.997 119.997 123.126 -3.129 RESID 19 (T): HA 4.331 4.331 4.472 -0.141 RESID 19 (T): CA 61.222 61.222 59.977 1.245 RESID 19 (T): CB 69.839 69.839 70.303 -0.464 RESID 19 (T): H 8.060 8.060 8.259 -0.199 RESID 20 (L): N 125.150 125.150 124.233 0.917 RESID 20 (L): HA 4.287 4.287 3.998 0.289 RESID 20 (L): CA 56.119 56.119 57.258 -1.139 RESID 20 (L): CB 42.079 42.079 41.811 0.268 RESID 20 (L): H 8.354 8.354 8.635 -0.281 RESID 21 (S): N 115.796 115.796 115.342 0.454 RESID 21 (S): HA 4.350 4.350 4.354 -0.004 RESID 21 (S): CA 58.899 58.899 61.132 -2.233 RESID 21 (S): CB 63.363 63.363 62.832 0.531 RESID 21 (S): H 8.274 8.274 8.089 0.185 RESID 22 (R): N 122.561 122.561 121.160 1.401 RESID 22 (R): HA 4.289 4.289 4.194 0.095 RESID 22 (R): CA 54.946 54.946 58.299 -3.353 RESID 22 (R): CB 30.369 30.369 30.329 0.040 RESID 22 (R): H 8.149 8.149 7.463 0.686 RESID 23 (I): N 121.335 121.335 117.920 3.415 RESID 23 (I): HA 4.001 4.001 4.208 -0.207 RESID 23 (I): CA 61.671 61.671 60.860 0.811 RESID 23 (I): CB 38.383 38.383 38.285 0.098 RESID 23 (I): H 8.002 8.002 7.511 0.490 RESID 24 (E): N 122.372 122.372 121.720 0.652 RESID 24 (E): HA 4.209 4.209 4.255 -0.046 RESID 24 (E): CA 56.115 56.115 55.842 0.273 RESID 24 (E): CB 29.306 29.306 30.068 -0.762 RESID 24 (E): H 8.317 8.317 7.419 0.898 RESID 25 (H): N 118.365 118.365 115.426 2.939 RESID 25 (H): HA 5.022 5.022 4.829 0.193 RESID 25 (H): CA 52.772 52.772 52.872 -0.100 RESID 25 (H): CB 28.551 28.551 27.816 0.735 RESID 25 (H): H 8.323 8.323 7.561 0.762 RESID 26 (P): HA 4.468 4.468 3.791 0.677 RESID 26 (P): CA 63.834 63.834 64.049 -0.215 RESID 26 (P): CB 31.936 31.936 31.812 0.124 RESID 27 (G): N 108.880 108.880 106.956 1.924 RESID 27 (G): CA 45.212 45.212 45.953 -0.741 RESID 27 (G): H 8.594 8.594 8.220 0.374 RESID 28 (N): N 118.144 118.144 119.320 -1.176 RESID 28 (N): HA 4.665 4.665 4.527 0.138 RESID 28 (N): CA 52.967 52.967 54.862 -1.895 RESID 28 (N): CB 38.579 38.579 38.863 -0.284 RESID 28 (N): H 8.154 8.154 7.602 0.552 RESID 29 (Y): N 119.962 119.962 116.572 3.390 RESID 29 (Y): HA 4.520 4.520 4.795 -0.275 RESID 29 (Y): CA 57.544 57.544 57.087 0.456 RESID 29 (Y): CB 39.011 39.011 38.930 0.081 RESID 29 (Y): H 8.058 8.058 6.781 1.277 RESID 30 (D): N 120.874 120.874 120.483 0.391 RESID 30 (D): HA 4.679 4.679 4.796 -0.117 RESID 30 (D): CA 52.827 52.827 52.886 -0.059 RESID 30 (D): CB 38.567 38.567 40.812 -2.245 RESID 30 (D): H 8.226 8.226 8.664 -0.438 N HA C CA CB H RESID 4 (Q): 0.769 0.051 ----- 1.509 -1.209 0.591 RESID 5 (P): ----- 0.194 ----- 0.153 -0.065 ----- RESID 6 (G): 1.016 ----- ----- -0.928 ----- 0.259 RESID 7 (Y): 0.473 -0.057 ----- -0.027 -0.803 0.679 RESID 8 (A): 0.296 0.033 ----- 0.001 0.136 0.397 RESID 9 (Y): 2.137 0.032 ----- 1.521 0.259 0.487 RESID 10 (N): 2.520 0.139 ----- -0.350 -1.205 -0.261 RESID 11 (P): ----- -0.016 ----- 0.016 0.551 ----- RESID 12 (V): 3.807 -0.326 ----- 1.767 0.072 0.109 RESID 13 (L): -3.842 -0.387 ----- 0.501 -0.696 -0.804 RESID 14 (G): 1.291 ----- ----- 1.124 ----- -0.195 RESID 15 (I): -4.530 0.018 ----- -0.201 2.940 -0.576 RESID 16 (C): 0.847 -0.107 ----- -2.445 15.594 0.113 RESID 17 (T): 0.881 0.018 ----- ----- -1.254 0.161 RESID 18 (I): 1.239 0.293 ----- 0.526 0.418 0.077 RESID 19 (T): -3.129 -0.141 ----- 1.245 -0.464 -0.199 RESID 20 (L): 0.917 0.289 ----- -1.139 0.268 -0.281 RESID 21 (S): 0.454 -0.004 ----- -2.233 0.531 0.185 RESID 22 (R): 1.401 0.095 ----- -3.353 0.040 0.686 RESID 23 (I): 3.415 -0.207 ----- 0.811 0.098 0.490 RESID 24 (E): 0.652 -0.046 ----- 0.273 -0.762 0.898 RESID 25 (H): 2.939 0.193 ----- -0.100 0.735 0.762 RESID 26 (P): ----- 0.677 ----- -0.215 0.124 ----- RESID 27 (G): 1.924 ----- ----- -0.741 ----- 0.374 RESID 28 (N): -1.176 0.138 ----- -1.895 -0.284 0.552 RESID 29 (Y): 3.390 -0.275 ----- 0.456 0.081 1.277 RESID 30 (D): 0.391 -0.117 ----- -0.059 -2.245 -0.438 DATA CS_STAT_INFO N RMS: 2.271 ppm Count: 25 Average Difference: -0.589 +/- 2.239 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 30 Average Difference: -0.047 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.612 ppm Count: 27 Average Difference: 0.341 +/- 1.606 ppm DATA CS_STAT_INFO CB RMS: 4.044 ppm Count: 25 Average Difference: -0.994 +/- 4.000 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 25 Average Difference: -0.227 +/- 0.490 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.499 -2.885 RESID 3 (C): HA 4.799 4.799 4.537 0.262 RESID 3 (C): CA 51.792 51.792 57.825 -6.033 RESID 3 (C): CB 42.170 42.170 29.772 12.398 RESID 3 (C): H 7.958 7.958 7.573 0.385 RESID 4 (Q): N 121.450 121.450 120.776 0.674 RESID 4 (Q): HA 4.180 4.180 4.157 0.023 RESID 4 (Q): CA 54.557 54.557 53.004 1.553 RESID 4 (Q): CB 27.191 27.191 28.459 -1.268 RESID 4 (Q): H 8.737 8.737 8.177 0.560 RESID 5 (P): HA 4.409 4.409 4.298 0.111 RESID 5 (P): CA 64.354 64.354 64.398 -0.044 RESID 5 (P): CB 31.710 31.710 31.551 0.159 RESID 6 (G): N 111.865 111.865 110.720 1.145 RESID 6 (G): CA 45.063 45.063 45.501 -0.438 RESID 6 (G): H 8.948 8.948 8.810 0.138 RESID 7 (Y): N 120.136 120.136 119.678 0.458 RESID 7 (Y): HA 5.057 5.057 5.108 -0.051 RESID 7 (Y): CA 56.393 56.393 56.502 -0.109 RESID 7 (Y): CB 41.345 41.345 42.163 -0.818 RESID 7 (Y): H 8.300 8.300 7.652 0.648 RESID 8 (A): N 121.599 121.599 122.906 -1.307 RESID 8 (A): HA 4.686 4.686 4.694 -0.008 RESID 8 (A): CA 50.942 50.942 50.634 0.308 RESID 8 (A): CB 22.157 22.157 22.137 0.020 RESID 8 (A): H 9.286 9.286 8.964 0.322 RESID 9 (Y): N 124.797 124.797 124.665 0.132 RESID 9 (Y): HA 4.338 4.338 4.229 0.109 RESID 9 (Y): CA 59.315 59.315 58.323 0.992 RESID 9 (Y): CB 38.798 38.798 38.137 0.661 RESID 9 (Y): H 9.112 9.112 8.724 0.388 RESID 10 (N): N 128.087 128.087 125.866 2.221 RESID 10 (N): HA 5.079 5.079 4.886 0.193 RESID 10 (N): CA 49.172 49.172 49.489 -0.317 RESID 10 (N): CB 38.824 38.824 40.377 -1.553 RESID 10 (N): H 8.210 8.210 8.646 -0.436 RESID 11 (P): HA 4.065 4.065 4.389 -0.324 RESID 11 (P): CA 63.988 63.988 64.222 -0.235 RESID 11 (P): CB 32.043 32.043 31.645 0.397 RESID 12 (V): N 119.341 119.341 116.134 3.207 RESID 12 (V): HA 3.758 3.758 4.090 -0.332 RESID 12 (V): CA 65.103 65.103 63.418 1.685 RESID 12 (V): CB 31.723 31.723 31.799 -0.076 RESID 12 (V): H 7.570 7.570 7.533 0.037 RESID 13 (L): N 116.412 116.412 120.068 -3.656 RESID 13 (L): HA 4.289 4.289 4.746 -0.457 RESID 13 (L): CA 55.820 55.820 55.222 0.598 RESID 13 (L): CB 43.984 43.984 44.468 -0.484 RESID 13 (L): H 6.902 6.902 7.525 -0.623 RESID 14 (G): N 108.651 108.651 106.571 2.080 RESID 14 (G): CA 46.243 46.243 45.203 1.040 RESID 14 (G): H 8.387 8.387 8.436 -0.049 RESID 15 (I): N 109.703 109.703 113.039 -3.336 RESID 15 (I): HA 4.829 4.829 4.750 0.079 RESID 15 (I): CA 58.677 58.677 58.818 -0.141 RESID 15 (I): CB 43.373 43.373 40.135 3.238 RESID 15 (I): H 6.727 6.727 7.377 -0.650 RESID 16 (C): N 120.648 120.648 120.132 0.516 RESID 16 (C): HA 5.192 5.192 5.360 -0.168 RESID 16 (C): CA 55.993 55.993 58.481 -2.488 RESID 16 (C): CB 43.124 43.124 27.227 15.897 RESID 16 (C): H 8.811 8.811 8.650 0.161 RESID 17 (T): N 116.440 116.440 115.088 1.352 RESID 17 (T): HA 4.859 4.859 4.890 -0.031 RESID 17 (T): CB 69.862 69.862 71.785 -1.923 RESID 17 (T): H 9.357 9.357 8.926 0.431 RESID 18 (I): N 124.956 124.956 123.970 0.986 RESID 18 (I): HA 3.392 3.392 3.145 0.247 RESID 18 (I): CA 62.208 62.208 61.603 0.605 RESID 18 (I): CB 38.935 38.935 38.352 0.583 RESID 18 (I): H 8.493 8.493 8.455 0.038 RESID 19 (T): N 119.997 119.997 123.234 -3.237 RESID 19 (T): HA 4.331 4.331 4.396 -0.065 RESID 19 (T): CA 61.222 61.222 60.552 0.670 RESID 19 (T): CB 69.839 69.839 70.354 -0.515 RESID 19 (T): H 8.060 8.060 8.471 -0.411 RESID 20 (L): N 125.150 125.150 124.742 0.408 RESID 20 (L): HA 4.287 4.287 4.168 0.119 RESID 20 (L): CA 56.119 56.119 56.718 -0.599 RESID 20 (L): CB 42.079 42.079 40.873 1.206 RESID 20 (L): H 8.354 8.354 8.662 -0.308 RESID 21 (S): N 115.796 115.796 114.110 1.686 RESID 21 (S): HA 4.350 4.350 3.660 0.690 RESID 21 (S): CA 58.899 58.899 60.456 -1.557 RESID 21 (S): CB 63.363 63.363 62.799 0.564 RESID 21 (S): H 8.274 8.274 8.039 0.235 RESID 22 (R): N 122.561 122.561 121.366 1.195 RESID 22 (R): HA 4.289 4.289 4.167 0.122 RESID 22 (R): CA 54.946 54.946 58.194 -3.248 RESID 22 (R): CB 30.369 30.369 30.187 0.182 RESID 22 (R): H 8.149 8.149 7.496 0.653 RESID 23 (I): N 121.335 121.335 118.971 2.364 RESID 23 (I): HA 4.001 4.001 3.993 0.008 RESID 23 (I): CA 61.671 61.671 63.871 -2.200 RESID 23 (I): CB 38.383 38.383 38.565 -0.182 RESID 23 (I): H 8.002 8.002 7.660 0.342 RESID 24 (E): N 122.372 122.372 118.977 3.395 RESID 24 (E): HA 4.209 4.209 4.627 -0.418 RESID 24 (E): CA 56.115 56.115 55.602 0.513 RESID 24 (E): CB 29.306 29.306 30.240 -0.934 RESID 24 (E): H 8.317 8.317 8.454 -0.137 RESID 25 (H): N 118.365 118.365 122.078 -3.713 RESID 25 (H): HA 5.022 5.022 4.714 0.308 RESID 25 (H): CA 52.772 52.772 53.645 -0.873 RESID 25 (H): CB 28.551 28.551 31.497 -2.946 RESID 25 (H): H 8.323 8.323 8.124 0.199 RESID 26 (P): HA 4.468 4.468 4.290 0.178 RESID 26 (P): CA 63.834 63.834 64.429 -0.595 RESID 26 (P): CB 31.936 31.936 31.943 -0.007 RESID 27 (G): N 108.880 108.880 104.572 4.308 RESID 27 (G): CA 45.212 45.212 45.431 -0.219 RESID 27 (G): H 8.594 8.594 8.392 0.202 RESID 28 (N): N 118.144 118.144 118.857 -0.713 RESID 28 (N): HA 4.665 4.665 4.702 -0.037 RESID 28 (N): CA 52.967 52.967 54.442 -1.475 RESID 28 (N): CB 38.579 38.579 39.647 -1.068 RESID 28 (N): H 8.154 8.154 7.607 0.547 RESID 29 (Y): N 119.962 119.962 113.486 6.476 RESID 29 (Y): HA 4.520 4.520 4.677 -0.157 RESID 29 (Y): CA 57.544 57.544 58.232 -0.688 RESID 29 (Y): CB 39.011 39.011 40.049 -1.038 RESID 29 (Y): H 8.058 8.058 7.335 0.723 RESID 30 (D): N 120.874 120.874 121.727 -0.853 RESID 30 (D): HA 4.679 4.679 4.080 0.599 RESID 30 (D): CA 52.827 52.827 54.879 -2.052 RESID 30 (D): CB 38.567 38.567 39.476 -0.909 RESID 30 (D): H 8.226 8.226 6.965 1.261 N HA C CA CB H RESID 4 (Q): 0.674 0.023 ----- 1.553 -1.268 0.560 RESID 5 (P): ----- 0.111 ----- -0.044 0.159 ----- RESID 6 (G): 1.145 ----- ----- -0.438 ----- 0.138 RESID 7 (Y): 0.458 -0.051 ----- -0.109 -0.818 0.648 RESID 8 (A): -1.307 -0.008 ----- 0.308 0.020 0.322 RESID 9 (Y): 0.132 0.109 ----- 0.992 0.661 0.388 RESID 10 (N): 2.221 0.193 ----- -0.317 -1.553 -0.436 RESID 11 (P): ----- -0.324 ----- -0.235 0.397 ----- RESID 12 (V): 3.207 -0.332 ----- 1.685 -0.076 0.037 RESID 13 (L): -3.656 -0.457 ----- 0.598 -0.484 -0.623 RESID 14 (G): 2.080 ----- ----- 1.040 ----- -0.049 RESID 15 (I): -3.336 0.079 ----- -0.141 3.238 -0.650 RESID 16 (C): 0.516 -0.168 ----- -2.488 15.897 0.161 RESID 17 (T): 1.352 -0.031 ----- ----- -1.923 0.431 RESID 18 (I): 0.986 0.247 ----- 0.605 0.583 0.038 RESID 19 (T): -3.237 -0.065 ----- 0.670 -0.515 -0.411 RESID 20 (L): 0.408 0.119 ----- -0.599 1.206 -0.308 RESID 21 (S): 1.686 0.690 ----- -1.557 0.564 0.235 RESID 22 (R): 1.195 0.122 ----- -3.248 0.182 0.653 RESID 23 (I): 2.364 0.008 ----- -2.200 -0.182 0.342 RESID 24 (E): 3.395 -0.418 ----- 0.513 -0.934 -0.137 RESID 25 (H): -3.713 0.308 ----- -0.873 -2.946 0.199 RESID 26 (P): ----- 0.178 ----- -0.595 -0.007 ----- RESID 27 (G): 4.308 ----- ----- -0.219 ----- 0.202 RESID 28 (N): -0.713 -0.037 ----- -1.475 -1.068 0.547 RESID 29 (Y): 6.476 -0.157 ----- -0.688 -1.038 0.723 RESID 30 (D): -0.853 0.599 ----- -2.052 -0.909 1.261 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 25 Average Difference: -0.516 +/- 2.582 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 30 Average Difference: -0.060 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.700 ppm Count: 27 Average Difference: 0.568 +/- 1.633 ppm DATA CS_STAT_INFO CB RMS: 4.201 ppm Count: 25 Average Difference: -0.863 +/- 4.196 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 25 Average Difference: -0.186 +/- 0.451 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.987 -3.373 RESID 3 (C): HA 4.799 4.799 4.556 0.243 RESID 3 (C): CA 51.792 51.792 57.218 -5.426 RESID 3 (C): CB 42.170 42.170 30.095 12.075 RESID 3 (C): H 7.958 7.958 7.609 0.349 RESID 4 (Q): N 121.450 121.450 120.822 0.628 RESID 4 (Q): HA 4.180 4.180 4.127 0.053 RESID 4 (Q): CA 54.557 54.557 53.049 1.508 RESID 4 (Q): CB 27.191 27.191 28.389 -1.198 RESID 4 (Q): H 8.737 8.737 8.164 0.573 RESID 5 (P): HA 4.409 4.409 4.148 0.261 RESID 5 (P): CA 64.354 64.354 64.367 -0.013 RESID 5 (P): CB 31.710 31.710 31.648 0.062 RESID 6 (G): N 111.865 111.865 109.682 2.183 RESID 6 (G): CA 45.063 45.063 45.502 -0.439 RESID 6 (G): H 8.948 8.948 8.633 0.315 RESID 7 (Y): N 120.136 120.136 119.675 0.461 RESID 7 (Y): HA 5.057 5.057 5.104 -0.047 RESID 7 (Y): CA 56.393 56.393 56.519 -0.126 RESID 7 (Y): CB 41.345 41.345 42.167 -0.822 RESID 7 (Y): H 8.300 8.300 7.616 0.684 RESID 8 (A): N 121.599 121.599 122.586 -0.987 RESID 8 (A): HA 4.686 4.686 4.702 -0.016 RESID 8 (A): CA 50.942 50.942 50.750 0.192 RESID 8 (A): CB 22.157 22.157 22.213 -0.056 RESID 8 (A): H 9.286 9.286 8.980 0.306 RESID 9 (Y): N 124.797 124.797 124.297 0.500 RESID 9 (Y): HA 4.338 4.338 4.258 0.080 RESID 9 (Y): CA 59.315 59.315 58.430 0.885 RESID 9 (Y): CB 38.798 38.798 38.245 0.553 RESID 9 (Y): H 9.112 9.112 8.728 0.384 RESID 10 (N): N 128.087 128.087 125.755 2.332 RESID 10 (N): HA 5.079 5.079 4.938 0.141 RESID 10 (N): CA 49.172 49.172 49.529 -0.357 RESID 10 (N): CB 38.824 38.824 40.117 -1.293 RESID 10 (N): H 8.210 8.210 8.534 -0.324 RESID 11 (P): HA 4.065 4.065 4.109 -0.044 RESID 11 (P): CA 63.988 63.988 63.982 0.006 RESID 11 (P): CB 32.043 32.043 31.506 0.537 RESID 12 (V): N 119.341 119.341 115.519 3.822 RESID 12 (V): HA 3.758 3.758 4.085 -0.327 RESID 12 (V): CA 65.103 65.103 63.336 1.767 RESID 12 (V): CB 31.723 31.723 31.690 0.033 RESID 12 (V): H 7.570 7.570 7.471 0.099 RESID 13 (L): N 116.412 116.412 120.360 -3.948 RESID 13 (L): HA 4.289 4.289 4.672 -0.383 RESID 13 (L): CA 55.820 55.820 55.379 0.441 RESID 13 (L): CB 43.984 43.984 44.648 -0.664 RESID 13 (L): H 6.902 6.902 7.686 -0.784 RESID 14 (G): N 108.651 108.651 106.643 2.008 RESID 14 (G): CA 46.243 46.243 45.202 1.041 RESID 14 (G): H 8.387 8.387 8.464 -0.077 RESID 15 (I): N 109.703 109.703 113.232 -3.529 RESID 15 (I): HA 4.829 4.829 4.783 0.046 RESID 15 (I): CA 58.677 58.677 58.755 -0.078 RESID 15 (I): CB 43.373 43.373 40.266 3.107 RESID 15 (I): H 6.727 6.727 7.310 -0.583 RESID 16 (C): N 120.648 120.648 119.472 1.176 RESID 16 (C): HA 5.192 5.192 5.305 -0.113 RESID 16 (C): CA 55.993 55.993 58.636 -2.643 RESID 16 (C): CB 43.124 43.124 27.498 15.626 RESID 16 (C): H 8.811 8.811 8.762 0.049 RESID 17 (T): N 116.440 116.440 115.223 1.217 RESID 17 (T): HA 4.859 4.859 4.890 -0.031 RESID 17 (T): CB 69.862 69.862 70.763 -0.901 RESID 17 (T): H 9.357 9.357 9.115 0.242 RESID 18 (I): N 124.956 124.956 123.161 1.795 RESID 18 (I): HA 3.392 3.392 3.074 0.318 RESID 18 (I): CA 62.208 62.208 61.697 0.511 RESID 18 (I): CB 38.935 38.935 38.391 0.544 RESID 18 (I): H 8.493 8.493 8.272 0.221 RESID 19 (T): N 119.997 119.997 121.729 -1.732 RESID 19 (T): HA 4.331 4.331 4.501 -0.170 RESID 19 (T): CA 61.222 61.222 60.487 0.735 RESID 19 (T): CB 69.839 69.839 70.764 -0.925 RESID 19 (T): H 8.060 8.060 8.217 -0.157 RESID 20 (L): N 125.150 125.150 124.759 0.391 RESID 20 (L): HA 4.287 4.287 4.097 0.190 RESID 20 (L): CA 56.119 56.119 57.277 -1.158 RESID 20 (L): CB 42.079 42.079 41.442 0.637 RESID 20 (L): H 8.354 8.354 9.066 -0.712 RESID 21 (S): N 115.796 115.796 115.033 0.763 RESID 21 (S): HA 4.350 4.350 4.320 0.030 RESID 21 (S): CA 58.899 58.899 61.241 -2.342 RESID 21 (S): CB 63.363 63.363 63.107 0.256 RESID 21 (S): H 8.274 8.274 8.405 -0.131 RESID 22 (R): N 122.561 122.561 120.940 1.621 RESID 22 (R): HA 4.289 4.289 4.063 0.226 RESID 22 (R): CA 54.946 54.946 58.393 -3.447 RESID 22 (R): CB 30.369 30.369 30.068 0.301 RESID 22 (R): H 8.149 8.149 7.588 0.561 RESID 23 (I): N 121.335 121.335 118.232 3.103 RESID 23 (I): HA 4.001 4.001 4.092 -0.091 RESID 23 (I): CA 61.671 61.671 62.534 -0.863 RESID 23 (I): CB 38.383 38.383 39.264 -0.881 RESID 23 (I): H 8.002 8.002 7.659 0.343 RESID 24 (E): N 122.372 122.372 117.260 5.112 RESID 24 (E): HA 4.209 4.209 4.466 -0.257 RESID 24 (E): CA 56.115 56.115 56.228 -0.113 RESID 24 (E): CB 29.306 29.306 29.632 -0.326 RESID 24 (E): H 8.317 8.317 8.620 -0.303 RESID 25 (H): N 118.365 118.365 119.536 -1.171 RESID 25 (H): HA 5.022 5.022 4.896 0.126 RESID 25 (H): CA 52.772 52.772 53.839 -1.067 RESID 25 (H): CB 28.551 28.551 29.803 -1.252 RESID 25 (H): H 8.323 8.323 8.353 -0.030 RESID 26 (P): HA 4.468 4.468 4.496 -0.028 RESID 26 (P): CA 63.834 63.834 64.478 -0.644 RESID 26 (P): CB 31.936 31.936 32.139 -0.203 RESID 27 (G): N 108.880 108.880 105.343 3.537 RESID 27 (G): CA 45.212 45.212 46.608 -1.396 RESID 27 (G): H 8.594 8.594 8.722 -0.128 RESID 28 (N): N 118.144 118.144 119.002 -0.858 RESID 28 (N): HA 4.665 4.665 4.476 0.189 RESID 28 (N): CA 52.967 52.967 54.969 -2.002 RESID 28 (N): CB 38.579 38.579 38.630 -0.051 RESID 28 (N): H 8.154 8.154 7.957 0.197 RESID 29 (Y): N 119.962 119.962 116.680 3.282 RESID 29 (Y): HA 4.520 4.520 4.666 -0.146 RESID 29 (Y): CA 57.544 57.544 57.596 -0.052 RESID 29 (Y): CB 39.011 39.011 39.013 -0.002 RESID 29 (Y): H 8.058 8.058 7.723 0.335 RESID 30 (D): N 120.874 120.874 117.146 3.728 RESID 30 (D): HA 4.679 4.679 4.325 0.354 RESID 30 (D): CA 52.827 52.827 55.812 -2.985 RESID 30 (D): CB 38.567 38.567 38.949 -0.382 RESID 30 (D): H 8.226 8.226 8.173 0.053 N HA C CA CB H RESID 4 (Q): 0.628 0.053 ----- 1.508 -1.198 0.573 RESID 5 (P): ----- 0.261 ----- -0.013 0.062 ----- RESID 6 (G): 2.183 ----- ----- -0.439 ----- 0.315 RESID 7 (Y): 0.461 -0.047 ----- -0.126 -0.822 0.684 RESID 8 (A): -0.987 -0.016 ----- 0.192 -0.056 0.306 RESID 9 (Y): 0.500 0.080 ----- 0.885 0.553 0.384 RESID 10 (N): 2.332 0.141 ----- -0.357 -1.293 -0.324 RESID 11 (P): ----- -0.044 ----- 0.006 0.537 ----- RESID 12 (V): 3.822 -0.327 ----- 1.767 0.033 0.099 RESID 13 (L): -3.948 -0.383 ----- 0.441 -0.664 -0.784 RESID 14 (G): 2.008 ----- ----- 1.041 ----- -0.077 RESID 15 (I): -3.529 0.046 ----- -0.078 3.107 -0.583 RESID 16 (C): 1.176 -0.113 ----- -2.643 15.626 0.049 RESID 17 (T): 1.217 -0.031 ----- ----- -0.901 0.242 RESID 18 (I): 1.795 0.318 ----- 0.511 0.544 0.221 RESID 19 (T): -1.732 -0.170 ----- 0.735 -0.925 -0.157 RESID 20 (L): 0.391 0.190 ----- -1.158 0.637 -0.712 RESID 21 (S): 0.763 0.030 ----- -2.342 0.256 -0.131 RESID 22 (R): 1.621 0.226 ----- -3.447 0.301 0.561 RESID 23 (I): 3.103 -0.091 ----- -0.863 -0.881 0.343 RESID 24 (E): 5.112 -0.257 ----- -0.113 -0.326 -0.303 RESID 25 (H): -1.171 0.126 ----- -1.067 -1.252 -0.030 RESID 26 (P): ----- -0.028 ----- -0.644 -0.203 ----- RESID 27 (G): 3.537 ----- ----- -1.396 ----- -0.128 RESID 28 (N): -0.858 0.189 ----- -2.002 -0.051 0.197 RESID 29 (Y): 3.282 -0.146 ----- -0.052 -0.002 0.335 RESID 30 (D): 3.728 0.354 ----- -2.985 -0.382 0.053 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 25 Average Difference: -0.882 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 30 Average Difference: -0.051 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.732 ppm Count: 27 Average Difference: 0.669 +/- 1.627 ppm DATA CS_STAT_INFO CB RMS: 4.048 ppm Count: 25 Average Difference: -0.991 +/- 4.006 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 25 Average Difference: -0.059 +/- 0.387 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.381 -2.767 RESID 3 (C): HA 4.799 4.799 4.530 0.269 RESID 3 (C): CA 51.792 51.792 57.810 -6.018 RESID 3 (C): CB 42.170 42.170 29.884 12.286 RESID 3 (C): H 7.958 7.958 7.582 0.376 RESID 4 (Q): N 121.450 121.450 120.640 0.810 RESID 4 (Q): HA 4.180 4.180 4.205 -0.025 RESID 4 (Q): CA 54.557 54.557 52.913 1.644 RESID 4 (Q): CB 27.191 27.191 28.471 -1.280 RESID 4 (Q): H 8.737 8.737 8.168 0.569 RESID 5 (P): HA 4.409 4.409 4.221 0.188 RESID 5 (P): CA 64.354 64.354 64.078 0.276 RESID 5 (P): CB 31.710 31.710 31.748 -0.039 RESID 6 (G): N 111.865 111.865 110.232 1.633 RESID 6 (G): CA 45.063 45.063 45.764 -0.701 RESID 6 (G): H 8.948 8.948 8.715 0.233 RESID 7 (Y): N 120.136 120.136 119.530 0.606 RESID 7 (Y): HA 5.057 5.057 5.037 0.020 RESID 7 (Y): CA 56.393 56.393 56.519 -0.126 RESID 7 (Y): CB 41.345 41.345 42.180 -0.835 RESID 7 (Y): H 8.300 8.300 7.626 0.674 RESID 8 (A): N 121.599 121.599 122.853 -1.254 RESID 8 (A): HA 4.686 4.686 4.712 -0.026 RESID 8 (A): CA 50.942 50.942 50.630 0.312 RESID 8 (A): CB 22.157 22.157 22.120 0.037 RESID 8 (A): H 9.286 9.286 8.991 0.295 RESID 9 (Y): N 124.797 124.797 124.801 -0.004 RESID 9 (Y): HA 4.338 4.338 4.246 0.092 RESID 9 (Y): CA 59.315 59.315 58.223 1.092 RESID 9 (Y): CB 38.798 38.798 38.152 0.646 RESID 9 (Y): H 9.112 9.112 8.744 0.368 RESID 10 (N): N 128.087 128.087 125.913 2.174 RESID 10 (N): HA 5.079 5.079 4.897 0.182 RESID 10 (N): CA 49.172 49.172 49.519 -0.347 RESID 10 (N): CB 38.824 38.824 40.394 -1.570 RESID 10 (N): H 8.210 8.210 8.704 -0.494 RESID 11 (P): HA 4.065 4.065 4.396 -0.331 RESID 11 (P): CA 63.988 63.988 64.224 -0.236 RESID 11 (P): CB 32.043 32.043 31.636 0.407 RESID 12 (V): N 119.341 119.341 116.136 3.205 RESID 12 (V): HA 3.758 3.758 4.100 -0.342 RESID 12 (V): CA 65.103 65.103 63.376 1.727 RESID 12 (V): CB 31.723 31.723 31.777 -0.054 RESID 12 (V): H 7.570 7.570 7.535 0.035 RESID 13 (L): N 116.412 116.412 120.061 -3.649 RESID 13 (L): HA 4.289 4.289 4.752 -0.463 RESID 13 (L): CA 55.820 55.820 55.229 0.591 RESID 13 (L): CB 43.984 43.984 44.489 -0.505 RESID 13 (L): H 6.902 6.902 7.529 -0.627 RESID 14 (G): N 108.651 108.651 106.572 2.079 RESID 14 (G): CA 46.243 46.243 45.207 1.036 RESID 14 (G): H 8.387 8.387 8.451 -0.064 RESID 15 (I): N 109.703 109.703 113.011 -3.308 RESID 15 (I): HA 4.829 4.829 4.749 0.080 RESID 15 (I): CA 58.677 58.677 58.871 -0.195 RESID 15 (I): CB 43.373 43.373 40.119 3.254 RESID 15 (I): H 6.727 6.727 7.399 -0.672 RESID 16 (C): N 120.648 120.648 119.711 0.937 RESID 16 (C): HA 5.192 5.192 5.316 -0.124 RESID 16 (C): CA 55.993 55.993 58.640 -2.647 RESID 16 (C): CB 43.124 43.124 27.250 15.874 RESID 16 (C): H 8.811 8.811 8.717 0.094 RESID 17 (T): N 116.440 116.440 114.841 1.599 RESID 17 (T): HA 4.859 4.859 4.938 -0.079 RESID 17 (T): CB 69.862 69.862 71.975 -2.113 RESID 17 (T): H 9.357 9.357 8.913 0.444 RESID 18 (I): N 124.956 124.956 123.437 1.519 RESID 18 (I): HA 3.392 3.392 3.137 0.255 RESID 18 (I): CA 62.208 62.208 61.894 0.314 RESID 18 (I): CB 38.935 38.935 38.470 0.465 RESID 18 (I): H 8.493 8.493 8.394 0.099 RESID 19 (T): N 119.997 119.997 122.522 -2.525 RESID 19 (T): HA 4.331 4.331 4.475 -0.144 RESID 19 (T): CA 61.222 61.222 59.834 1.389 RESID 19 (T): CB 69.839 69.839 70.498 -0.659 RESID 19 (T): H 8.060 8.060 8.257 -0.197 RESID 20 (L): N 125.150 125.150 123.623 1.527 RESID 20 (L): HA 4.287 4.287 4.086 0.201 RESID 20 (L): CA 56.119 56.119 57.160 -1.042 RESID 20 (L): CB 42.079 42.079 41.349 0.730 RESID 20 (L): H 8.354 8.354 8.736 -0.382 RESID 21 (S): N 115.796 115.796 115.412 0.384 RESID 21 (S): HA 4.350 4.350 4.297 0.053 RESID 21 (S): CA 58.899 58.899 62.339 -3.440 RESID 21 (S): CB 63.363 63.363 63.063 0.300 RESID 21 (S): H 8.274 8.274 8.067 0.207 RESID 22 (R): N 122.561 122.561 120.279 2.282 RESID 22 (R): HA 4.289 4.289 4.108 0.181 RESID 22 (R): CA 54.946 54.946 58.301 -3.355 RESID 22 (R): CB 30.369 30.369 30.150 0.219 RESID 22 (R): H 8.149 8.149 7.546 0.603 RESID 23 (I): N 121.335 121.335 118.529 2.806 RESID 23 (I): HA 4.001 4.001 3.788 0.213 RESID 23 (I): CA 61.671 61.671 63.589 -1.918 RESID 23 (I): CB 38.383 38.383 37.725 0.658 RESID 23 (I): H 8.002 8.002 7.306 0.696 RESID 24 (E): N 122.372 122.372 114.062 8.310 RESID 24 (E): HA 4.209 4.209 4.332 -0.123 RESID 24 (E): CA 56.115 56.115 54.462 1.653 RESID 24 (E): CB 29.306 29.306 32.795 -3.489 RESID 24 (E): H 8.317 8.317 7.735 0.582 RESID 25 (H): N 118.365 118.365 114.402 3.963 RESID 25 (H): HA 5.022 5.022 4.308 0.714 RESID 25 (H): CA 52.772 52.772 55.712 -2.940 RESID 25 (H): CB 28.551 28.551 27.636 0.915 RESID 25 (H): H 8.323 8.323 8.404 -0.081 RESID 26 (P): HA 4.468 4.468 4.527 -0.059 RESID 26 (P): CA 63.834 63.834 64.368 -0.534 RESID 26 (P): CB 31.936 31.936 31.435 0.501 RESID 27 (G): N 108.880 108.880 105.149 3.731 RESID 27 (G): CA 45.212 45.212 45.114 0.098 RESID 27 (G): H 8.594 8.594 8.028 0.566 RESID 28 (N): N 118.144 118.144 116.861 1.283 RESID 28 (N): HA 4.665 4.665 4.342 0.323 RESID 28 (N): CA 52.967 52.967 53.943 -0.976 RESID 28 (N): CB 38.579 38.579 37.411 1.168 RESID 28 (N): H 8.154 8.154 7.894 0.260 RESID 29 (Y): N 119.962 119.962 112.949 7.013 RESID 29 (Y): HA 4.520 4.520 4.149 0.371 RESID 29 (Y): CA 57.544 57.544 59.677 -2.133 RESID 29 (Y): CB 39.011 39.011 35.772 3.239 RESID 29 (Y): H 8.058 8.058 7.839 0.219 RESID 30 (D): N 120.874 120.874 113.459 7.415 RESID 30 (D): HA 4.679 4.679 4.233 0.446 RESID 30 (D): CA 52.827 52.827 55.894 -3.067 RESID 30 (D): CB 38.567 38.567 39.463 -0.896 RESID 30 (D): H 8.226 8.226 8.180 0.046 N HA C CA CB H RESID 4 (Q): 0.810 -0.025 ----- 1.644 -1.280 0.569 RESID 5 (P): ----- 0.188 ----- 0.276 -0.039 ----- RESID 6 (G): 1.633 ----- ----- -0.701 ----- 0.233 RESID 7 (Y): 0.606 0.020 ----- -0.126 -0.835 0.674 RESID 8 (A): -1.254 -0.026 ----- 0.312 0.037 0.295 RESID 9 (Y): -0.004 0.092 ----- 1.092 0.646 0.368 RESID 10 (N): 2.174 0.182 ----- -0.347 -1.570 -0.494 RESID 11 (P): ----- -0.331 ----- -0.236 0.407 ----- RESID 12 (V): 3.205 -0.342 ----- 1.727 -0.054 0.035 RESID 13 (L): -3.649 -0.463 ----- 0.591 -0.505 -0.627 RESID 14 (G): 2.079 ----- ----- 1.036 ----- -0.064 RESID 15 (I): -3.308 0.080 ----- -0.195 3.254 -0.672 RESID 16 (C): 0.937 -0.124 ----- -2.647 15.874 0.094 RESID 17 (T): 1.599 -0.079 ----- ----- -2.113 0.444 RESID 18 (I): 1.519 0.255 ----- 0.314 0.465 0.099 RESID 19 (T): -2.525 -0.144 ----- 1.389 -0.659 -0.197 RESID 20 (L): 1.527 0.201 ----- -1.042 0.730 -0.382 RESID 21 (S): 0.384 0.053 ----- -3.440 0.300 0.207 RESID 22 (R): 2.282 0.181 ----- -3.355 0.219 0.603 RESID 23 (I): 2.806 0.213 ----- -1.918 0.658 0.696 RESID 24 (E): 8.310 -0.123 ----- 1.653 -3.489 0.582 RESID 25 (H): 3.963 0.714 ----- -2.940 0.915 -0.081 RESID 26 (P): ----- -0.059 ----- -0.534 0.501 ----- RESID 27 (G): 3.731 ----- ----- 0.098 ----- 0.566 RESID 28 (N): 1.283 0.323 ----- -0.976 1.168 0.260 RESID 29 (Y): 7.013 0.371 ----- -2.133 3.239 0.219 RESID 30 (D): 7.415 0.446 ----- -3.067 -0.896 0.046 DATA CS_STAT_INFO N RMS: 3.398 ppm Count: 25 Average Difference: -1.591 +/- 3.065 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 30 Average Difference: -0.083 +/- 0.254 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: 2.008 ppm Count: 27 Average Difference: 0.724 +/- 1.909 ppm DATA CS_STAT_INFO CB RMS: 4.249 ppm Count: 25 Average Difference: -1.170 +/- 4.169 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 25 Average Difference: -0.154 +/- 0.397 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.897 -3.283 RESID 3 (C): HA 4.799 4.799 4.554 0.245 RESID 3 (C): CA 51.792 51.792 57.245 -5.453 RESID 3 (C): CB 42.170 42.170 29.989 12.181 RESID 3 (C): H 7.958 7.958 7.589 0.369 RESID 4 (Q): N 121.450 121.450 120.713 0.737 RESID 4 (Q): HA 4.180 4.180 4.134 0.046 RESID 4 (Q): CA 54.557 54.557 52.954 1.603 RESID 4 (Q): CB 27.191 27.191 28.485 -1.294 RESID 4 (Q): H 8.737 8.737 8.153 0.584 RESID 5 (P): HA 4.409 4.409 4.161 0.248 RESID 5 (P): CA 64.354 64.354 64.421 -0.067 RESID 5 (P): CB 31.710 31.710 31.665 0.045 RESID 6 (G): N 111.865 111.865 109.634 2.231 RESID 6 (G): CA 45.063 45.063 45.435 -0.372 RESID 6 (G): H 8.948 8.948 8.616 0.332 RESID 7 (Y): N 120.136 120.136 119.563 0.573 RESID 7 (Y): HA 5.057 5.057 5.089 -0.032 RESID 7 (Y): CA 56.393 56.393 56.445 -0.052 RESID 7 (Y): CB 41.345 41.345 42.155 -0.810 RESID 7 (Y): H 8.300 8.300 7.591 0.709 RESID 8 (A): N 121.599 121.599 122.775 -1.176 RESID 8 (A): HA 4.686 4.686 4.667 0.019 RESID 8 (A): CA 50.942 50.942 50.679 0.263 RESID 8 (A): CB 22.157 22.157 22.149 0.008 RESID 8 (A): H 9.286 9.286 8.875 0.411 RESID 9 (Y): N 124.797 124.797 124.223 0.574 RESID 9 (Y): HA 4.338 4.338 4.239 0.099 RESID 9 (Y): CA 59.315 59.315 58.478 0.837 RESID 9 (Y): CB 38.798 38.798 38.293 0.505 RESID 9 (Y): H 9.112 9.112 8.704 0.408 RESID 10 (N): N 128.087 128.087 125.577 2.510 RESID 10 (N): HA 5.079 5.079 4.931 0.148 RESID 10 (N): CA 49.172 49.172 49.527 -0.355 RESID 10 (N): CB 38.824 38.824 40.039 -1.216 RESID 10 (N): H 8.210 8.210 8.350 -0.140 RESID 11 (P): HA 4.065 4.065 4.112 -0.047 RESID 11 (P): CA 63.988 63.988 64.280 -0.292 RESID 11 (P): CB 32.043 32.043 31.542 0.501 RESID 12 (V): N 119.341 119.341 115.152 4.189 RESID 12 (V): HA 3.758 3.758 4.049 -0.291 RESID 12 (V): CA 65.103 65.103 63.518 1.585 RESID 12 (V): CB 31.723 31.723 32.091 -0.368 RESID 12 (V): H 7.570 7.570 7.511 0.059 RESID 13 (L): N 116.412 116.412 120.232 -3.820 RESID 13 (L): HA 4.289 4.289 4.745 -0.456 RESID 13 (L): CA 55.820 55.820 55.234 0.586 RESID 13 (L): CB 43.984 43.984 44.483 -0.499 RESID 13 (L): H 6.902 6.902 7.714 -0.812 RESID 14 (G): N 108.651 108.651 107.226 1.425 RESID 14 (G): CA 46.243 46.243 45.138 1.105 RESID 14 (G): H 8.387 8.387 8.573 -0.186 RESID 15 (I): N 109.703 109.703 113.959 -4.256 RESID 15 (I): HA 4.829 4.829 4.789 0.040 RESID 15 (I): CA 58.677 58.677 58.888 -0.211 RESID 15 (I): CB 43.373 43.373 40.416 2.957 RESID 15 (I): H 6.727 6.727 7.303 -0.576 RESID 16 (C): N 120.648 120.648 119.636 1.012 RESID 16 (C): HA 5.192 5.192 5.293 -0.101 RESID 16 (C): CA 55.993 55.993 58.746 -2.753 RESID 16 (C): CB 43.124 43.124 27.428 15.696 RESID 16 (C): H 8.811 8.811 8.723 0.088 RESID 17 (T): N 116.440 116.440 115.441 0.999 RESID 17 (T): HA 4.859 4.859 4.827 0.032 RESID 17 (T): CB 69.862 69.862 70.507 -0.645 RESID 17 (T): H 9.357 9.357 9.132 0.225 RESID 18 (I): N 124.956 124.956 123.289 1.667 RESID 18 (I): HA 3.392 3.392 3.059 0.333 RESID 18 (I): CA 62.208 62.208 61.693 0.515 RESID 18 (I): CB 38.935 38.935 38.471 0.464 RESID 18 (I): H 8.493 8.493 8.290 0.203 RESID 19 (T): N 119.997 119.997 122.349 -2.352 RESID 19 (T): HA 4.331 4.331 4.371 -0.040 RESID 19 (T): CA 61.222 61.222 60.551 0.671 RESID 19 (T): CB 69.839 69.839 70.552 -0.713 RESID 19 (T): H 8.060 8.060 8.239 -0.179 RESID 20 (L): N 125.150 125.150 125.422 -0.272 RESID 20 (L): HA 4.287 4.287 4.195 0.092 RESID 20 (L): CA 56.119 56.119 57.414 -1.295 RESID 20 (L): CB 42.079 42.079 41.798 0.280 RESID 20 (L): H 8.354 8.354 8.597 -0.243 RESID 21 (S): N 115.796 115.796 115.233 0.563 RESID 21 (S): HA 4.350 4.350 4.348 0.002 RESID 21 (S): CA 58.899 58.899 61.295 -2.396 RESID 21 (S): CB 63.363 63.363 63.002 0.361 RESID 21 (S): H 8.274 8.274 7.967 0.307 RESID 22 (R): N 122.561 122.561 120.909 1.652 RESID 22 (R): HA 4.289 4.289 4.050 0.239 RESID 22 (R): CA 54.946 54.946 58.520 -3.574 RESID 22 (R): CB 30.369 30.369 29.887 0.482 RESID 22 (R): H 8.149 8.149 7.549 0.600 RESID 23 (I): N 121.335 121.335 119.089 2.246 RESID 23 (I): HA 4.001 4.001 3.839 0.162 RESID 23 (I): CA 61.671 61.671 63.730 -2.059 RESID 23 (I): CB 38.383 38.383 37.624 0.759 RESID 23 (I): H 8.002 8.002 7.742 0.260 RESID 24 (E): N 122.372 122.372 113.747 8.625 RESID 24 (E): HA 4.209 4.209 4.412 -0.203 RESID 24 (E): CA 56.115 56.115 55.597 0.518 RESID 24 (E): CB 29.306 29.306 30.938 -1.632 RESID 24 (E): H 8.317 8.317 8.550 -0.233 RESID 25 (H): N 118.365 118.365 118.944 -0.579 RESID 25 (H): HA 5.022 5.022 5.005 0.017 RESID 25 (H): CA 52.772 52.772 54.156 -1.384 RESID 25 (H): CB 28.551 28.551 29.740 -1.189 RESID 25 (H): H 8.323 8.323 7.759 0.564 RESID 26 (P): HA 4.468 4.468 4.743 -0.275 RESID 26 (P): CA 63.834 63.834 64.178 -0.344 RESID 26 (P): CB 31.936 31.936 32.127 -0.191 RESID 27 (G): N 108.880 108.880 107.633 1.247 RESID 27 (G): CA 45.212 45.212 46.862 -1.650 RESID 27 (G): H 8.594 8.594 8.822 -0.228 RESID 28 (N): N 118.144 118.144 120.008 -1.864 RESID 28 (N): HA 4.665 4.665 4.424 0.241 RESID 28 (N): CA 52.967 52.967 54.818 -1.851 RESID 28 (N): CB 38.579 38.579 38.470 0.109 RESID 28 (N): H 8.154 8.154 7.968 0.186 RESID 29 (Y): N 119.962 119.962 117.788 2.174 RESID 29 (Y): HA 4.520 4.520 4.740 -0.220 RESID 29 (Y): CA 57.544 57.544 57.122 0.422 RESID 29 (Y): CB 39.011 39.011 38.001 1.010 RESID 29 (Y): H 8.058 8.058 7.593 0.465 RESID 30 (D): N 120.874 120.874 118.497 2.377 RESID 30 (D): HA 4.679 4.679 4.605 0.074 RESID 30 (D): CA 52.827 52.827 53.456 -0.629 RESID 30 (D): CB 38.567 38.567 40.086 -1.519 RESID 30 (D): H 8.226 8.226 7.780 0.446 N HA C CA CB H RESID 4 (Q): 0.737 0.046 ----- 1.603 -1.294 0.584 RESID 5 (P): ----- 0.248 ----- -0.067 0.045 ----- RESID 6 (G): 2.231 ----- ----- -0.372 ----- 0.332 RESID 7 (Y): 0.573 -0.032 ----- -0.052 -0.810 0.709 RESID 8 (A): -1.176 0.019 ----- 0.263 0.008 0.411 RESID 9 (Y): 0.574 0.099 ----- 0.837 0.505 0.408 RESID 10 (N): 2.510 0.148 ----- -0.355 -1.216 -0.140 RESID 11 (P): ----- -0.047 ----- -0.292 0.501 ----- RESID 12 (V): 4.189 -0.291 ----- 1.585 -0.368 0.059 RESID 13 (L): -3.820 -0.456 ----- 0.586 -0.499 -0.812 RESID 14 (G): 1.425 ----- ----- 1.105 ----- -0.186 RESID 15 (I): -4.256 0.040 ----- -0.211 2.957 -0.576 RESID 16 (C): 1.012 -0.101 ----- -2.753 15.696 0.088 RESID 17 (T): 0.999 0.032 ----- ----- -0.645 0.225 RESID 18 (I): 1.667 0.333 ----- 0.515 0.464 0.203 RESID 19 (T): -2.352 -0.040 ----- 0.671 -0.713 -0.179 RESID 20 (L): -0.272 0.092 ----- -1.295 0.280 -0.243 RESID 21 (S): 0.563 0.002 ----- -2.396 0.361 0.307 RESID 22 (R): 1.652 0.239 ----- -3.574 0.482 0.600 RESID 23 (I): 2.246 0.162 ----- -2.059 0.759 0.260 RESID 24 (E): 8.625 -0.203 ----- 0.518 -1.632 -0.233 RESID 25 (H): -0.579 0.017 ----- -1.384 -1.189 0.564 RESID 26 (P): ----- -0.275 ----- -0.344 -0.191 ----- RESID 27 (G): 1.247 ----- ----- -1.650 ----- -0.228 RESID 28 (N): -1.864 0.241 ----- -1.851 0.109 0.186 RESID 29 (Y): 2.174 -0.220 ----- 0.422 1.010 0.465 RESID 30 (D): 2.377 0.074 ----- -0.629 -1.519 0.446 DATA CS_STAT_INFO N RMS: 2.724 ppm Count: 25 Average Difference: -0.688 +/- 2.690 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 30 Average Difference: -0.036 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.714 ppm Count: 27 Average Difference: 0.616 +/- 1.630 ppm DATA CS_STAT_INFO CB RMS: 4.088 ppm Count: 25 Average Difference: -1.011 +/- 4.043 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 25 Average Difference: -0.145 +/- 0.384 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (C): N 120.614 120.614 123.773 -3.159 RESID 3 (C): HA 4.799 4.799 4.483 0.316 RESID 3 (C): CA 51.792 51.792 57.724 -5.931 RESID 3 (C): CB 42.170 42.170 29.903 12.267 RESID 3 (C): H 7.958 7.958 7.603 0.355 RESID 4 (Q): N 121.450 121.450 121.590 -0.140 RESID 4 (Q): HA 4.180 4.180 4.086 0.094 RESID 4 (Q): CA 54.557 54.557 53.294 1.263 RESID 4 (Q): CB 27.191 27.191 28.206 -1.015 RESID 4 (Q): H 8.737 8.737 8.164 0.573 RESID 5 (P): HA 4.409 4.409 4.197 0.212 RESID 5 (P): CA 64.354 64.354 63.986 0.368 RESID 5 (P): CB 31.710 31.710 31.947 -0.237 RESID 6 (G): N 111.865 111.865 110.306 1.559 RESID 6 (G): CA 45.063 45.063 45.431 -0.368 RESID 6 (G): H 8.948 8.948 8.611 0.337 RESID 7 (Y): N 120.136 120.136 120.009 0.127 RESID 7 (Y): HA 5.057 5.057 4.884 0.173 RESID 7 (Y): CA 56.393 56.393 56.615 -0.222 RESID 7 (Y): CB 41.345 41.345 41.695 -0.350 RESID 7 (Y): H 8.300 8.300 7.525 0.775 RESID 8 (A): N 121.599 121.599 122.666 -1.067 RESID 8 (A): HA 4.686 4.686 4.680 0.006 RESID 8 (A): CA 50.942 50.942 50.530 0.412 RESID 8 (A): CB 22.157 22.157 22.006 0.150 RESID 8 (A): H 9.286 9.286 8.978 0.308 RESID 9 (Y): N 124.797 124.797 124.954 -0.157 RESID 9 (Y): HA 4.338 4.338 4.235 0.103 RESID 9 (Y): CA 59.315 59.315 58.154 1.161 RESID 9 (Y): CB 38.798 38.798 38.187 0.611 RESID 9 (Y): H 9.112 9.112 8.732 0.380 RESID 10 (N): N 128.087 128.087 125.862 2.225 RESID 10 (N): HA 5.079 5.079 4.873 0.206 RESID 10 (N): CA 49.172 49.172 49.489 -0.317 RESID 10 (N): CB 38.824 38.824 40.364 -1.540 RESID 10 (N): H 8.210 8.210 8.404 -0.194 RESID 11 (P): HA 4.065 4.065 4.344 -0.279 RESID 11 (P): CA 63.988 63.988 63.885 0.103 RESID 11 (P): CB 32.043 32.043 31.667 0.376 RESID 12 (V): N 119.341 119.341 116.211 3.130 RESID 12 (V): HA 3.758 3.758 4.096 -0.338 RESID 12 (V): CA 65.103 65.103 63.315 1.788 RESID 12 (V): CB 31.723 31.723 31.648 0.074 RESID 12 (V): H 7.570 7.570 7.499 0.071 RESID 13 (L): N 116.412 116.412 120.356 -3.944 RESID 13 (L): HA 4.289 4.289 4.670 -0.381 RESID 13 (L): CA 55.820 55.820 55.337 0.483 RESID 13 (L): CB 43.984 43.984 44.677 -0.693 RESID 13 (L): H 6.902 6.902 7.498 -0.596 RESID 14 (G): N 108.651 108.651 106.662 1.989 RESID 14 (G): CA 46.243 46.243 45.187 1.056 RESID 14 (G): H 8.387 8.387 8.403 -0.016 RESID 15 (I): N 109.703 109.703 112.730 -3.027 RESID 15 (I): HA 4.829 4.829 4.734 0.095 RESID 15 (I): CA 58.677 58.677 58.807 -0.130 RESID 15 (I): CB 43.373 43.373 40.241 3.132 RESID 15 (I): H 6.727 6.727 7.373 -0.646 RESID 16 (C): N 120.648 120.648 119.916 0.732 RESID 16 (C): HA 5.192 5.192 5.252 -0.060 RESID 16 (C): CA 55.993 55.993 58.557 -2.564 RESID 16 (C): CB 43.124 43.124 26.970 16.154 RESID 16 (C): H 8.811 8.811 8.664 0.147 RESID 17 (T): N 116.440 116.440 114.805 1.635 RESID 17 (T): HA 4.859 4.859 4.910 -0.051 RESID 17 (T): CB 69.862 69.862 71.921 -2.059 RESID 17 (T): H 9.357 9.357 8.936 0.421 RESID 18 (I): N 124.956 124.956 123.678 1.278 RESID 18 (I): HA 3.392 3.392 3.023 0.369 RESID 18 (I): CA 62.208 62.208 61.546 0.662 RESID 18 (I): CB 38.935 38.935 38.184 0.751 RESID 18 (I): H 8.493 8.493 8.407 0.086 RESID 19 (T): N 119.997 119.997 122.368 -2.371 RESID 19 (T): HA 4.331 4.331 4.344 -0.013 RESID 19 (T): CA 61.222 61.222 60.321 0.901 RESID 19 (T): CB 69.839 69.839 70.373 -0.534 RESID 19 (T): H 8.060 8.060 7.757 0.303 RESID 20 (L): N 125.150 125.150 126.224 -1.074 RESID 20 (L): HA 4.287 4.287 4.002 0.285 RESID 20 (L): CA 56.119 56.119 57.566 -1.447 RESID 20 (L): CB 42.079 42.079 41.741 0.338 RESID 20 (L): H 8.354 8.354 8.704 -0.350 RESID 21 (S): N 115.796 115.796 114.510 1.286 RESID 21 (S): HA 4.350 4.350 3.646 0.704 RESID 21 (S): CA 58.899 58.899 61.110 -2.211 RESID 21 (S): CB 63.363 63.363 62.344 1.018 RESID 21 (S): H 8.274 8.274 7.619 0.655 RESID 22 (R): N 122.561 122.561 119.883 2.678 RESID 22 (R): HA 4.289 4.289 3.379 0.910 RESID 22 (R): CA 54.946 54.946 58.064 -3.118 RESID 22 (R): CB 30.369 30.369 29.870 0.499 RESID 22 (R): H 8.149 8.149 7.101 1.048 RESID 23 (I): N 121.335 121.335 118.147 3.188 RESID 23 (I): HA 4.001 4.001 3.794 0.207 RESID 23 (I): CA 61.671 61.671 63.760 -2.089 RESID 23 (I): CB 38.383 38.383 37.789 0.594 RESID 23 (I): H 8.002 8.002 7.426 0.576 RESID 24 (E): N 122.372 122.372 113.512 8.860 RESID 24 (E): HA 4.209 4.209 4.426 -0.217 RESID 24 (E): CA 56.115 56.115 55.051 1.064 RESID 24 (E): CB 29.306 29.306 32.242 -2.936 RESID 24 (E): H 8.317 8.317 8.264 0.053 RESID 25 (H): N 118.365 118.365 115.272 3.093 RESID 25 (H): HA 5.022 5.022 4.453 0.569 RESID 25 (H): CA 52.772 52.772 55.903 -3.131 RESID 25 (H): CB 28.551 28.551 27.634 0.917 RESID 25 (H): H 8.323 8.323 8.282 0.041 RESID 26 (P): HA 4.468 4.468 4.481 -0.013 RESID 26 (P): CA 63.834 63.834 65.671 -1.837 RESID 26 (P): CB 31.936 31.936 31.649 0.287 RESID 27 (G): N 108.880 108.880 107.236 1.644 RESID 27 (G): CA 45.212 45.212 46.751 -1.539 RESID 27 (G): H 8.594 8.594 8.488 0.106 RESID 28 (N): N 118.144 118.144 118.799 -0.655 RESID 28 (N): HA 4.665 4.665 4.492 0.173 RESID 28 (N): CA 52.967 52.967 55.279 -2.312 RESID 28 (N): CB 38.579 38.579 37.911 0.668 RESID 28 (N): H 8.154 8.154 8.407 -0.253 RESID 29 (Y): N 119.962 119.962 116.185 3.777 RESID 29 (Y): HA 4.520 4.520 4.633 -0.113 RESID 29 (Y): CA 57.544 57.544 57.474 0.070 RESID 29 (Y): CB 39.011 39.011 38.755 0.256 RESID 29 (Y): H 8.058 8.058 7.766 0.292 RESID 30 (D): N 120.874 120.874 118.523 2.351 RESID 30 (D): HA 4.679 4.679 4.308 0.371 RESID 30 (D): CA 52.827 52.827 55.461 -2.634 RESID 30 (D): CB 38.567 38.567 39.384 -0.817 RESID 30 (D): H 8.226 8.226 7.611 0.615 N HA C CA CB H RESID 4 (Q): -0.140 0.094 ----- 1.263 -1.015 0.573 RESID 5 (P): ----- 0.212 ----- 0.368 -0.237 ----- RESID 6 (G): 1.559 ----- ----- -0.368 ----- 0.337 RESID 7 (Y): 0.127 0.173 ----- -0.222 -0.350 0.775 RESID 8 (A): -1.067 0.006 ----- 0.412 0.150 0.308 RESID 9 (Y): -0.157 0.103 ----- 1.161 0.611 0.380 RESID 10 (N): 2.225 0.206 ----- -0.317 -1.540 -0.194 RESID 11 (P): ----- -0.279 ----- 0.103 0.376 ----- RESID 12 (V): 3.130 -0.338 ----- 1.788 0.074 0.071 RESID 13 (L): -3.944 -0.381 ----- 0.483 -0.693 -0.596 RESID 14 (G): 1.989 ----- ----- 1.056 ----- -0.016 RESID 15 (I): -3.027 0.095 ----- -0.130 3.132 -0.646 RESID 16 (C): 0.732 -0.060 ----- -2.564 16.154 0.147 RESID 17 (T): 1.635 -0.051 ----- ----- -2.059 0.421 RESID 18 (I): 1.278 0.369 ----- 0.662 0.751 0.086 RESID 19 (T): -2.371 -0.013 ----- 0.901 -0.534 0.303 RESID 20 (L): -1.074 0.285 ----- -1.447 0.338 -0.350 RESID 21 (S): 1.286 0.704 ----- -2.211 1.018 0.655 RESID 22 (R): 2.678 0.910 ----- -3.118 0.499 1.048 RESID 23 (I): 3.188 0.207 ----- -2.089 0.594 0.576 RESID 24 (E): 8.860 -0.217 ----- 1.064 -2.936 0.053 RESID 25 (H): 3.093 0.569 ----- -3.131 0.917 0.041 RESID 26 (P): ----- -0.013 ----- -1.837 0.287 ----- RESID 27 (G): 1.644 ----- ----- -1.539 ----- 0.106 RESID 28 (N): -0.655 0.173 ----- -2.312 0.668 -0.253 RESID 29 (Y): 3.777 -0.113 ----- 0.070 0.256 0.292 RESID 30 (D): 2.351 0.371 ----- -2.634 -0.817 0.615 DATA CS_STAT_INFO N RMS: 2.819 ppm Count: 25 Average Difference: -0.958 +/- 2.705 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 30 Average Difference: -0.141 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.935 ppm Count: 27 Average Difference: 0.760 +/- 1.814 ppm DATA CS_STAT_INFO CB RMS: 4.212 ppm Count: 25 Average Difference: -1.117 +/- 4.145 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 25 Average Difference: -0.204 +/- 0.409 ppm