For BMRB entry 25775: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 118.617 2.282 RESID 2 (C): HA 4.658 4.658 5.620 -0.962 RESID 2 (C): CA 54.925 54.925 57.369 -2.444 RESID 2 (C): CB 41.735 41.735 30.238 11.497 RESID 2 (C): H 8.654 8.654 8.431 0.223 RESID 3 (R): N 120.390 120.390 120.211 0.179 RESID 3 (R): HA 4.429 4.429 4.640 -0.211 RESID 3 (R): CA 55.196 55.196 54.252 0.944 RESID 3 (R): CB 31.600 31.600 33.384 -1.784 RESID 3 (R): H 8.889 8.889 8.701 0.188 RESID 4 (Y): N 122.181 122.181 115.518 6.663 RESID 4 (Y): HA 4.250 4.250 4.565 -0.315 RESID 4 (Y): CA 55.999 55.999 56.058 -0.059 RESID 4 (Y): CB 39.026 39.026 38.407 0.619 RESID 4 (Y): H 8.224 8.224 7.473 0.751 RESID 5 (L): N 121.370 121.370 120.777 0.593 RESID 5 (L): HA 3.367 3.367 3.747 -0.380 RESID 5 (L): CA 56.665 56.665 56.985 -0.320 RESID 5 (L): CB 42.253 42.253 41.892 0.361 RESID 5 (L): H 6.651 6.651 8.325 -1.674 RESID 6 (F): N 117.688 117.688 113.554 4.134 RESID 6 (F): HA 3.768 3.768 4.678 -0.910 RESID 6 (F): CA 60.279 60.279 58.590 1.690 RESID 6 (F): CB 36.071 36.071 38.502 -2.431 RESID 6 (F): H 8.869 8.869 8.073 0.796 RESID 7 (G): N 110.878 110.878 107.583 3.295 RESID 7 (G): CA 45.380 45.380 45.391 -0.011 RESID 7 (G): H 9.113 9.113 7.720 1.393 RESID 8 (G): N 111.369 111.369 107.421 3.948 RESID 8 (G): CA 46.075 46.075 44.492 1.583 RESID 8 (G): H 8.729 8.729 7.691 1.038 RESID 9 (C): N 115.842 115.842 117.784 -1.942 RESID 9 (C): HA 4.948 4.948 4.906 0.042 RESID 9 (C): CA 53.667 53.667 56.793 -3.126 RESID 9 (C): CB 47.288 47.288 30.852 16.436 RESID 9 (C): H 7.894 7.894 8.145 -0.251 RESID 10 (S): N 113.651 113.651 115.419 -1.768 RESID 10 (S): HA 4.591 4.591 4.641 -0.050 RESID 10 (S): CA 58.794 58.794 59.499 -0.705 RESID 10 (S): CB 64.468 64.468 64.053 0.415 RESID 10 (S): H 8.986 8.986 8.646 0.340 RESID 11 (S): N 115.967 115.967 114.137 1.830 RESID 11 (S): HA 4.668 4.668 4.740 -0.072 RESID 11 (S): CA 56.868 56.868 57.011 -0.143 RESID 11 (S): CB 65.742 65.742 65.678 0.064 RESID 11 (S): H 8.009 8.009 7.987 0.022 RESID 12 (T): N 123.963 123.963 115.948 8.015 RESID 12 (T): HA 3.808 3.808 4.111 -0.303 RESID 12 (T): CA 67.368 67.368 64.278 3.090 RESID 12 (T): CB 69.100 69.100 68.479 0.621 RESID 12 (T): H 9.412 9.412 8.661 0.751 RESID 13 (S): N 121.263 121.263 115.658 5.605 RESID 13 (S): HA 4.012 4.012 4.183 -0.171 RESID 13 (S): CA 60.968 60.968 60.101 0.867 RESID 13 (S): CB 62.880 62.880 62.690 0.190 RESID 13 (S): H 8.728 8.728 8.221 0.507 RESID 14 (D): N 118.050 118.050 120.966 -2.916 RESID 14 (D): HA 4.237 4.237 4.658 -0.421 RESID 14 (D): CA 54.990 54.990 56.449 -1.459 RESID 14 (D): CB 37.416 37.416 41.629 -4.213 RESID 14 (D): H 8.619 8.619 7.611 1.008 RESID 15 (C): N 117.779 117.779 118.956 -1.177 RESID 15 (C): HA 5.121 5.121 4.328 0.793 RESID 15 (C): CA 53.598 53.598 60.110 -6.512 RESID 15 (C): CB 40.960 40.960 25.878 15.082 RESID 15 (C): H 8.058 8.058 7.625 0.433 RESID 16 (C): N 120.718 120.718 123.255 -2.537 RESID 16 (C): HA 4.580 4.580 4.503 0.077 RESID 16 (C): CA 53.616 53.616 58.560 -4.944 RESID 16 (C): CB 39.385 39.385 27.848 11.537 RESID 16 (C): H 9.093 9.093 8.786 0.307 RESID 17 (K): N 117.710 117.710 121.452 -3.742 RESID 17 (K): HA 3.939 3.939 4.465 -0.526 RESID 17 (K): CA 58.078 58.078 55.359 2.719 RESID 17 (K): CB 32.479 32.479 31.602 0.876 RESID 17 (K): H 7.907 7.907 8.207 -0.300 RESID 18 (H): N 112.192 112.192 115.395 -3.203 RESID 18 (H): HA 4.200 4.200 4.238 -0.038 RESID 18 (H): CA 57.848 57.848 56.269 1.579 RESID 18 (H): CB 26.901 26.901 29.319 -2.418 RESID 18 (H): H 8.578 8.578 8.305 0.273 RESID 19 (L): N 118.755 118.755 116.776 1.979 RESID 19 (L): HA 5.056 5.056 4.841 0.215 RESID 19 (L): CA 54.039 54.039 52.488 1.551 RESID 19 (L): CB 44.366 44.366 45.794 -1.427 RESID 19 (L): H 7.894 7.894 7.507 0.387 RESID 20 (S): N 113.497 113.497 115.801 -2.304 RESID 20 (S): HA 4.848 4.848 4.508 0.340 RESID 20 (S): CA 56.143 56.143 56.518 -0.375 RESID 20 (S): CB 65.870 65.870 64.637 1.233 RESID 20 (S): H 9.339 9.339 8.579 0.760 RESID 21 (C): N 123.504 123.504 125.110 -1.606 RESID 21 (C): HA 4.638 4.638 4.214 0.424 RESID 21 (C): CA 53.379 53.379 59.189 -5.810 RESID 21 (C): CB 41.159 41.159 25.732 15.427 RESID 21 (C): H 8.700 8.700 8.931 -0.231 RESID 22 (R): N 131.352 131.352 128.065 3.287 RESID 22 (R): HA 4.184 4.184 4.503 -0.319 RESID 22 (R): CA 56.079 56.079 55.531 0.548 RESID 22 (R): CB 30.375 30.375 31.754 -1.379 RESID 22 (R): H 8.425 8.425 8.089 0.336 RESID 23 (S): N 116.579 116.579 117.959 -1.380 RESID 23 (S): HA 4.259 4.259 4.351 -0.092 RESID 23 (S): CA 60.879 60.879 59.796 1.083 RESID 23 (S): CB 63.926 63.926 62.881 1.045 RESID 23 (S): H 8.191 8.191 8.726 -0.535 RESID 24 (D): N 118.399 118.399 121.895 -3.496 RESID 24 (D): HA 4.591 4.591 4.572 0.019 RESID 24 (D): CA 55.687 55.687 56.754 -1.067 RESID 24 (D): CB 39.538 39.538 40.340 -0.802 RESID 24 (D): H 7.746 7.746 8.542 -0.796 RESID 25 (W): N 120.253 120.253 119.150 1.103 RESID 25 (W): HA 4.671 4.671 4.726 -0.055 RESID 25 (W): CA 54.658 54.658 57.399 -2.741 RESID 25 (W): CB 31.044 31.044 30.286 0.758 RESID 25 (W): H 7.962 7.962 8.080 -0.118 RESID 26 (K): N 114.205 114.205 116.440 -2.235 RESID 26 (K): HA 3.910 3.910 4.144 -0.234 RESID 26 (K): CA 56.647 56.647 57.284 -0.637 RESID 26 (K): CB 27.985 27.985 29.344 -1.359 RESID 26 (K): H 8.161 8.161 8.375 -0.214 RESID 27 (Y): N 111.730 111.730 113.820 -2.090 RESID 27 (Y): HA 5.522 5.522 5.046 0.476 RESID 27 (Y): CA 55.854 55.854 55.772 0.082 RESID 27 (Y): CB 41.270 41.270 40.738 0.532 RESID 27 (Y): H 6.879 6.879 7.942 -1.063 RESID 28 (C): N 119.698 119.698 121.543 -1.845 RESID 28 (C): HA 4.863 4.863 4.264 0.599 RESID 28 (C): CA 55.737 55.737 60.399 -4.662 RESID 28 (C): CB 41.013 41.013 26.984 14.029 RESID 28 (C): H 8.916 8.916 8.534 0.382 RESID 29 (A): N 128.521 128.521 124.987 3.534 RESID 29 (A): HA 4.644 4.644 4.417 0.227 RESID 29 (A): CA 50.518 50.518 50.687 -0.168 RESID 29 (A): CB 23.048 23.048 21.774 1.274 RESID 29 (A): H 9.484 9.484 7.998 1.486 RESID 30 (W): N 120.346 120.346 122.732 -2.386 RESID 30 (W): HA 4.746 4.746 4.509 0.237 RESID 30 (W): CB 29.998 29.998 30.421 -0.423 RESID 30 (W): H 7.950 7.950 8.605 -0.655 RESID 31 (D): N 123.675 123.675 117.396 6.279 RESID 31 (D): HA 4.642 4.642 4.274 0.368 RESID 31 (D): CA 55.142 55.142 55.089 0.053 RESID 31 (D): CB 38.948 38.948 39.048 -0.100 RESID 31 (D): H 8.669 8.669 9.209 -0.540 RESID 32 (G): N 109.050 109.050 106.271 2.779 RESID 32 (G): CA 45.546 45.546 44.684 0.862 RESID 32 (G): H 7.944 7.944 7.754 0.190 RESID 33 (T): N 112.503 112.503 114.155 -1.652 RESID 33 (T): HA 4.316 4.316 4.059 0.257 RESID 33 (T): CA 62.025 62.025 63.066 -1.041 RESID 33 (T): CB 69.946 69.946 69.248 0.699 RESID 33 (T): H 7.944 7.944 7.998 -0.054 RESID 34 (F): N 121.576 121.576 121.575 0.001 RESID 34 (F): HA 4.624 4.624 4.759 -0.135 RESID 34 (F): CA 57.395 57.395 57.273 0.122 RESID 34 (F): CB 40.002 40.002 40.549 -0.547 RESID 34 (F): H 8.067 8.067 8.505 -0.438 N HA C CA CB H RESID 3 (R): 0.179 -0.211 ----- 0.944 -1.784 0.188 RESID 4 (Y): 6.663 -0.315 ----- -0.059 0.619 0.751 RESID 5 (L): 0.593 -0.380 ----- -0.320 0.361 -1.674 RESID 6 (F): 4.134 -0.910 ----- 1.690 -2.431 0.796 RESID 7 (G): 3.295 ----- ----- -0.011 ----- 1.393 RESID 8 (G): 3.948 ----- ----- 1.583 ----- 1.038 RESID 9 (C): -1.942 0.042 ----- -3.126 16.436 -0.251 RESID 10 (S): -1.768 -0.050 ----- -0.705 0.415 0.340 RESID 11 (S): 1.830 -0.072 ----- -0.143 0.064 0.022 RESID 12 (T): 8.015 -0.303 ----- 3.090 0.621 0.751 RESID 13 (S): 5.605 -0.171 ----- 0.867 0.190 0.507 RESID 14 (D): -2.916 -0.421 ----- -1.459 -4.213 1.008 RESID 15 (C): -1.177 0.793 ----- -6.512 15.082 0.433 RESID 16 (C): -2.537 0.077 ----- -4.944 11.537 0.307 RESID 17 (K): -3.742 -0.526 ----- 2.719 0.876 -0.300 RESID 18 (H): -3.203 -0.038 ----- 1.579 -2.418 0.273 RESID 19 (L): 1.979 0.215 ----- 1.551 -1.427 0.387 RESID 20 (S): -2.304 0.340 ----- -0.375 1.233 0.760 RESID 21 (C): -1.606 0.424 ----- -5.810 15.427 -0.231 RESID 22 (R): 3.287 -0.319 ----- 0.548 -1.379 0.336 RESID 23 (S): -1.380 -0.092 ----- 1.083 1.045 -0.535 RESID 24 (D): -3.496 0.019 ----- -1.067 -0.802 -0.796 RESID 25 (W): 1.103 -0.055 ----- -2.741 0.758 -0.118 RESID 26 (K): -2.235 -0.234 ----- -0.637 -1.359 -0.214 RESID 27 (Y): -2.090 0.476 ----- 0.082 0.532 -1.063 RESID 28 (C): -1.845 0.599 ----- -4.662 14.029 0.382 RESID 29 (A): 3.534 0.227 ----- -0.168 1.274 1.486 RESID 30 (W): -2.386 0.237 ----- ----- -0.423 -0.655 RESID 31 (D): 6.279 0.368 ----- 0.053 -0.100 -0.540 RESID 32 (G): 2.779 ----- ----- 0.862 ----- 0.190 RESID 33 (T): -1.652 0.257 ----- -1.041 0.699 -0.054 RESID 34 (F): 0.001 -0.135 ----- 0.122 -0.547 -0.438 DATA CS_STAT_INFO N RMS: 3.297 ppm Count: 33 Average Difference: -0.583 +/- 3.296 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 36 Average Difference: -0.030 +/- 0.414 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: 2.386 ppm Count: 32 Average Difference: 0.608 +/- 2.345 ppm DATA CS_STAT_INFO CB RMS: 6.441 ppm Count: 30 Average Difference: -2.527 +/- 6.026 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 33 Average Difference: -0.142 +/- 0.689 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 118.373 2.526 RESID 2 (C): HA 4.658 4.658 5.467 -0.809 RESID 2 (C): CA 54.925 54.925 57.324 -2.399 RESID 2 (C): CB 41.735 41.735 29.358 12.377 RESID 2 (C): H 8.654 8.654 8.304 0.350 RESID 3 (R): N 120.390 120.390 119.945 0.445 RESID 3 (R): HA 4.429 4.429 4.584 -0.155 RESID 3 (R): CA 55.196 55.196 54.382 0.814 RESID 3 (R): CB 31.600 31.600 33.138 -1.538 RESID 3 (R): H 8.889 8.889 8.590 0.299 RESID 4 (Y): N 122.181 122.181 114.984 7.197 RESID 4 (Y): HA 4.250 4.250 4.540 -0.290 RESID 4 (Y): CA 55.999 55.999 55.719 0.280 RESID 4 (Y): CB 39.026 39.026 38.485 0.541 RESID 4 (Y): H 8.224 8.224 7.389 0.835 RESID 5 (L): N 121.370 121.370 120.285 1.085 RESID 5 (L): HA 3.367 3.367 3.747 -0.380 RESID 5 (L): CA 56.665 56.665 57.151 -0.486 RESID 5 (L): CB 42.253 42.253 41.971 0.282 RESID 5 (L): H 6.651 6.651 8.242 -1.591 RESID 6 (F): N 117.688 117.688 113.932 3.756 RESID 6 (F): HA 3.768 3.768 4.649 -0.881 RESID 6 (F): CA 60.279 60.279 58.585 1.694 RESID 6 (F): CB 36.071 36.071 38.169 -2.098 RESID 6 (F): H 8.869 8.869 8.064 0.805 RESID 7 (G): N 110.878 110.878 107.559 3.319 RESID 7 (G): CA 45.380 45.380 45.671 -0.291 RESID 7 (G): H 9.113 9.113 7.677 1.436 RESID 8 (G): N 111.369 111.369 108.456 2.913 RESID 8 (G): CA 46.075 46.075 44.438 1.637 RESID 8 (G): H 8.729 8.729 7.594 1.135 RESID 9 (C): N 115.842 115.842 118.143 -2.301 RESID 9 (C): HA 4.948 4.948 5.208 -0.260 RESID 9 (C): CA 53.667 53.667 56.584 -2.917 RESID 9 (C): CB 47.288 47.288 31.343 15.945 RESID 9 (C): H 7.894 7.894 7.968 -0.074 RESID 10 (S): N 113.651 113.651 114.691 -1.040 RESID 10 (S): HA 4.591 4.591 4.620 -0.029 RESID 10 (S): CA 58.794 58.794 58.794 0.000 RESID 10 (S): CB 64.468 64.468 64.565 -0.097 RESID 10 (S): H 8.986 8.986 8.468 0.518 RESID 11 (S): N 115.967 115.967 116.222 -0.255 RESID 11 (S): HA 4.668 4.668 4.774 -0.106 RESID 11 (S): CA 56.868 56.868 56.218 0.650 RESID 11 (S): CB 65.742 65.742 64.630 1.112 RESID 11 (S): H 8.009 8.009 7.623 0.386 RESID 12 (T): N 123.963 123.963 115.810 8.153 RESID 12 (T): HA 3.808 3.808 4.148 -0.340 RESID 12 (T): CA 67.368 67.368 64.023 3.345 RESID 12 (T): CB 69.100 69.100 68.713 0.387 RESID 12 (T): H 9.412 9.412 8.682 0.730 RESID 13 (S): N 121.263 121.263 116.183 5.080 RESID 13 (S): HA 4.012 4.012 4.195 -0.183 RESID 13 (S): CA 60.968 60.968 60.513 0.455 RESID 13 (S): CB 62.880 62.880 62.866 0.014 RESID 13 (S): H 8.728 8.728 7.976 0.752 RESID 14 (D): N 118.050 118.050 120.174 -2.124 RESID 14 (D): HA 4.237 4.237 4.529 -0.292 RESID 14 (D): CA 54.990 54.990 56.520 -1.530 RESID 14 (D): CB 37.416 37.416 41.367 -3.950 RESID 14 (D): H 8.619 8.619 7.659 0.960 RESID 15 (C): N 117.779 117.779 119.304 -1.525 RESID 15 (C): HA 5.121 5.121 4.312 0.809 RESID 15 (C): CA 53.598 53.598 60.188 -6.590 RESID 15 (C): CB 40.960 40.960 25.640 15.320 RESID 15 (C): H 8.058 8.058 7.637 0.421 RESID 16 (C): N 120.718 120.718 123.494 -2.776 RESID 16 (C): HA 4.580 4.580 4.438 0.142 RESID 16 (C): CA 53.616 53.616 58.627 -5.011 RESID 16 (C): CB 39.385 39.385 27.863 11.522 RESID 16 (C): H 9.093 9.093 8.736 0.357 RESID 17 (K): N 117.710 117.710 121.668 -3.958 RESID 17 (K): HA 3.939 3.939 4.081 -0.142 RESID 17 (K): CA 58.078 58.078 55.927 2.151 RESID 17 (K): CB 32.479 32.479 32.071 0.408 RESID 17 (K): H 7.907 7.907 8.072 -0.165 RESID 18 (H): N 112.192 112.192 112.992 -0.800 RESID 18 (H): HA 4.200 4.200 4.218 -0.018 RESID 18 (H): CA 57.848 57.848 56.375 1.473 RESID 18 (H): CB 26.901 26.901 27.543 -0.642 RESID 18 (H): H 8.578 8.578 8.011 0.567 RESID 19 (L): N 118.755 118.755 117.600 1.155 RESID 19 (L): HA 5.056 5.056 4.879 0.177 RESID 19 (L): CA 54.039 54.039 52.912 1.127 RESID 19 (L): CB 44.366 44.366 46.285 -1.919 RESID 19 (L): H 7.894 7.894 7.612 0.282 RESID 20 (S): N 113.497 113.497 115.472 -1.975 RESID 20 (S): HA 4.848 4.848 4.569 0.279 RESID 20 (S): CA 56.143 56.143 57.090 -0.947 RESID 20 (S): CB 65.870 65.870 64.784 1.086 RESID 20 (S): H 9.339 9.339 8.440 0.899 RESID 21 (C): N 123.504 123.504 125.690 -2.186 RESID 21 (C): HA 4.638 4.638 4.280 0.358 RESID 21 (C): CA 53.379 53.379 58.800 -5.421 RESID 21 (C): CB 41.159 41.159 26.375 14.784 RESID 21 (C): H 8.700 8.700 8.902 -0.202 RESID 22 (R): N 131.352 131.352 128.185 3.167 RESID 22 (R): HA 4.184 4.184 4.555 -0.371 RESID 22 (R): CA 56.079 56.079 55.593 0.486 RESID 22 (R): CB 30.375 30.375 31.605 -1.230 RESID 22 (R): H 8.425 8.425 8.136 0.289 RESID 23 (S): N 116.579 116.579 117.534 -0.955 RESID 23 (S): HA 4.259 4.259 4.323 -0.064 RESID 23 (S): CA 60.879 60.879 59.825 1.054 RESID 23 (S): CB 63.926 63.926 63.156 0.770 RESID 23 (S): H 8.191 8.191 8.889 -0.698 RESID 24 (D): N 118.399 118.399 121.468 -3.069 RESID 24 (D): HA 4.591 4.591 4.692 -0.101 RESID 24 (D): CA 55.687 55.687 56.755 -1.068 RESID 24 (D): CB 39.538 39.538 40.895 -1.357 RESID 24 (D): H 7.746 7.746 8.657 -0.911 RESID 25 (W): N 120.253 120.253 118.657 1.596 RESID 25 (W): HA 4.671 4.671 4.713 -0.042 RESID 25 (W): CA 54.658 54.658 57.146 -2.488 RESID 25 (W): CB 31.044 31.044 30.371 0.673 RESID 25 (W): H 7.962 7.962 8.060 -0.098 RESID 26 (K): N 114.205 114.205 116.373 -2.168 RESID 26 (K): HA 3.910 3.910 4.157 -0.247 RESID 26 (K): CA 56.647 56.647 57.280 -0.633 RESID 26 (K): CB 27.985 27.985 29.371 -1.386 RESID 26 (K): H 8.161 8.161 8.399 -0.238 RESID 27 (Y): N 111.730 111.730 113.079 -1.349 RESID 27 (Y): HA 5.522 5.522 5.018 0.504 RESID 27 (Y): CA 55.854 55.854 55.533 0.321 RESID 27 (Y): CB 41.270 41.270 40.742 0.528 RESID 27 (Y): H 6.879 6.879 7.940 -1.061 RESID 28 (C): N 119.698 119.698 120.993 -1.295 RESID 28 (C): HA 4.863 4.863 4.432 0.431 RESID 28 (C): CA 55.737 55.737 60.405 -4.668 RESID 28 (C): CB 41.013 41.013 26.880 14.133 RESID 28 (C): H 8.916 8.916 8.618 0.298 RESID 29 (A): N 128.521 128.521 125.319 3.202 RESID 29 (A): HA 4.644 4.644 4.433 0.211 RESID 29 (A): CA 50.518 50.518 50.468 0.050 RESID 29 (A): CB 23.048 23.048 21.639 1.409 RESID 29 (A): H 9.484 9.484 8.024 1.460 RESID 30 (W): N 120.346 120.346 122.766 -2.420 RESID 30 (W): HA 4.746 4.746 4.417 0.329 RESID 30 (W): CB 29.998 29.998 30.117 -0.119 RESID 30 (W): H 7.950 7.950 8.354 -0.404 RESID 31 (D): N 123.675 123.675 119.261 4.414 RESID 31 (D): HA 4.642 4.642 4.279 0.363 RESID 31 (D): CA 55.142 55.142 54.632 0.510 RESID 31 (D): CB 38.948 38.948 39.862 -0.914 RESID 31 (D): H 8.669 8.669 9.276 -0.607 RESID 32 (G): N 109.050 109.050 104.773 4.277 RESID 32 (G): CA 45.546 45.546 45.267 0.279 RESID 32 (G): H 7.944 7.944 8.046 -0.102 RESID 33 (T): N 112.503 112.503 113.291 -0.788 RESID 33 (T): HA 4.316 4.316 4.070 0.246 RESID 33 (T): CA 62.025 62.025 61.834 0.191 RESID 33 (T): CB 69.946 69.946 69.728 0.218 RESID 33 (T): H 7.944 7.944 7.899 0.045 RESID 34 (F): N 121.576 121.576 121.764 -0.188 RESID 34 (F): HA 4.624 4.624 4.803 -0.179 RESID 34 (F): CA 57.395 57.395 57.203 0.192 RESID 34 (F): CB 40.002 40.002 40.173 -0.171 RESID 34 (F): H 8.067 8.067 8.214 -0.147 N HA C CA CB H RESID 3 (R): 0.445 -0.155 ----- 0.814 -1.538 0.299 RESID 4 (Y): 7.197 -0.290 ----- 0.280 0.541 0.835 RESID 5 (L): 1.085 -0.380 ----- -0.486 0.282 -1.591 RESID 6 (F): 3.756 -0.881 ----- 1.694 -2.098 0.805 RESID 7 (G): 3.319 ----- ----- -0.291 ----- 1.436 RESID 8 (G): 2.913 ----- ----- 1.637 ----- 1.135 RESID 9 (C): -2.301 -0.260 ----- -2.917 15.945 -0.074 RESID 10 (S): -1.040 -0.029 ----- 0.000 -0.097 0.518 RESID 11 (S): -0.255 -0.106 ----- 0.650 1.112 0.386 RESID 12 (T): 8.153 -0.340 ----- 3.345 0.387 0.730 RESID 13 (S): 5.080 -0.183 ----- 0.455 0.014 0.752 RESID 14 (D): -2.124 -0.292 ----- -1.530 -3.950 0.960 RESID 15 (C): -1.525 0.809 ----- -6.590 15.320 0.421 RESID 16 (C): -2.776 0.142 ----- -5.011 11.522 0.357 RESID 17 (K): -3.958 -0.142 ----- 2.151 0.408 -0.165 RESID 18 (H): -0.800 -0.018 ----- 1.473 -0.642 0.567 RESID 19 (L): 1.155 0.177 ----- 1.127 -1.919 0.282 RESID 20 (S): -1.975 0.279 ----- -0.947 1.086 0.899 RESID 21 (C): -2.186 0.358 ----- -5.421 14.784 -0.202 RESID 22 (R): 3.167 -0.371 ----- 0.486 -1.230 0.289 RESID 23 (S): -0.955 -0.064 ----- 1.054 0.770 -0.698 RESID 24 (D): -3.069 -0.101 ----- -1.068 -1.357 -0.911 RESID 25 (W): 1.596 -0.042 ----- -2.488 0.673 -0.098 RESID 26 (K): -2.168 -0.247 ----- -0.633 -1.386 -0.238 RESID 27 (Y): -1.349 0.504 ----- 0.321 0.528 -1.061 RESID 28 (C): -1.295 0.431 ----- -4.668 14.133 0.298 RESID 29 (A): 3.202 0.211 ----- 0.050 1.409 1.460 RESID 30 (W): -2.420 0.329 ----- ----- -0.119 -0.404 RESID 31 (D): 4.414 0.363 ----- 0.510 -0.914 -0.607 RESID 32 (G): 4.277 ----- ----- 0.279 ----- -0.102 RESID 33 (T): -0.788 0.246 ----- 0.191 0.218 0.045 RESID 34 (F): -0.188 -0.179 ----- 0.192 -0.171 -0.147 DATA CS_STAT_INFO N RMS: 3.106 ppm Count: 33 Average Difference: -0.640 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 36 Average Difference: -0.027 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.327 ppm Count: 32 Average Difference: 0.554 +/- 2.296 ppm DATA CS_STAT_INFO CB RMS: 6.409 ppm Count: 30 Average Difference: -2.536 +/- 5.987 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 33 Average Difference: -0.198 +/- 0.697 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 122.276 -1.377 RESID 2 (C): HA 4.658 4.658 4.876 -0.218 RESID 2 (C): CA 54.925 54.925 57.819 -2.894 RESID 2 (C): CB 41.735 41.735 28.157 13.578 RESID 2 (C): H 8.654 8.654 8.499 0.155 RESID 3 (R): N 120.390 120.390 120.512 -0.122 RESID 3 (R): HA 4.429 4.429 4.547 -0.118 RESID 3 (R): CA 55.196 55.196 54.365 0.831 RESID 3 (R): CB 31.600 31.600 33.116 -1.516 RESID 3 (R): H 8.889 8.889 8.562 0.327 RESID 4 (Y): N 122.181 122.181 116.694 5.487 RESID 4 (Y): HA 4.250 4.250 4.570 -0.320 RESID 4 (Y): CA 55.999 55.999 55.865 0.134 RESID 4 (Y): CB 39.026 39.026 38.485 0.541 RESID 4 (Y): H 8.224 8.224 7.448 0.776 RESID 5 (L): N 121.370 121.370 120.175 1.195 RESID 5 (L): HA 3.367 3.367 3.738 -0.371 RESID 5 (L): CA 56.665 56.665 57.662 -0.997 RESID 5 (L): CB 42.253 42.253 41.872 0.381 RESID 5 (L): H 6.651 6.651 8.257 -1.606 RESID 6 (F): N 117.688 117.688 113.991 3.697 RESID 6 (F): HA 3.768 3.768 4.619 -0.851 RESID 6 (F): CA 60.279 60.279 59.134 1.145 RESID 6 (F): CB 36.071 36.071 38.560 -2.489 RESID 6 (F): H 8.869 8.869 8.278 0.591 RESID 7 (G): N 110.878 110.878 107.619 3.259 RESID 7 (G): CA 45.380 45.380 45.728 -0.348 RESID 7 (G): H 9.113 9.113 7.785 1.328 RESID 8 (G): N 111.369 111.369 108.705 2.664 RESID 8 (G): CA 46.075 46.075 44.455 1.620 RESID 8 (G): H 8.729 8.729 7.630 1.099 RESID 9 (C): N 115.842 115.842 117.872 -2.030 RESID 9 (C): HA 4.948 4.948 5.152 -0.204 RESID 9 (C): CA 53.667 53.667 56.568 -2.901 RESID 9 (C): CB 47.288 47.288 30.946 16.342 RESID 9 (C): H 7.894 7.894 7.995 -0.101 RESID 10 (S): N 113.651 113.651 115.757 -2.106 RESID 10 (S): HA 4.591 4.591 4.692 -0.101 RESID 10 (S): CA 58.794 58.794 59.278 -0.484 RESID 10 (S): CB 64.468 64.468 64.962 -0.494 RESID 10 (S): H 8.986 8.986 8.617 0.369 RESID 11 (S): N 115.967 115.967 113.602 2.365 RESID 11 (S): HA 4.668 4.668 4.720 -0.052 RESID 11 (S): CA 56.868 56.868 56.029 0.839 RESID 11 (S): CB 65.742 65.742 64.703 1.039 RESID 11 (S): H 8.009 8.009 7.771 0.238 RESID 12 (T): N 123.963 123.963 115.941 8.022 RESID 12 (T): HA 3.808 3.808 4.145 -0.337 RESID 12 (T): CA 67.368 67.368 64.709 2.659 RESID 12 (T): CB 69.100 69.100 68.410 0.690 RESID 12 (T): H 9.412 9.412 8.702 0.710 RESID 13 (S): N 121.263 121.263 117.005 4.258 RESID 13 (S): HA 4.012 4.012 4.215 -0.203 RESID 13 (S): CA 60.968 60.968 60.542 0.426 RESID 13 (S): CB 62.880 62.880 62.859 0.021 RESID 13 (S): H 8.728 8.728 7.722 1.006 RESID 14 (D): N 118.050 118.050 120.832 -2.782 RESID 14 (D): HA 4.237 4.237 4.540 -0.303 RESID 14 (D): CA 54.990 54.990 56.312 -1.321 RESID 14 (D): CB 37.416 37.416 41.328 -3.912 RESID 14 (D): H 8.619 8.619 7.739 0.880 RESID 15 (C): N 117.779 117.779 119.299 -1.520 RESID 15 (C): HA 5.121 5.121 4.338 0.782 RESID 15 (C): CA 53.598 53.598 60.112 -6.514 RESID 15 (C): CB 40.960 40.960 25.635 15.325 RESID 15 (C): H 8.058 8.058 7.654 0.404 RESID 16 (C): N 120.718 120.718 123.981 -3.263 RESID 16 (C): HA 4.580 4.580 4.442 0.138 RESID 16 (C): CA 53.616 53.616 58.875 -5.259 RESID 16 (C): CB 39.385 39.385 27.837 11.547 RESID 16 (C): H 9.093 9.093 8.798 0.295 RESID 17 (K): N 117.710 117.710 120.990 -3.280 RESID 17 (K): HA 3.939 3.939 4.549 -0.610 RESID 17 (K): CA 58.078 58.078 54.922 3.156 RESID 17 (K): CB 32.479 32.479 31.225 1.254 RESID 17 (K): H 7.907 7.907 8.169 -0.262 RESID 18 (H): N 112.192 112.192 113.300 -1.108 RESID 18 (H): HA 4.200 4.200 4.288 -0.088 RESID 18 (H): CA 57.848 57.848 56.553 1.295 RESID 18 (H): CB 26.901 26.901 28.403 -1.502 RESID 18 (H): H 8.578 8.578 8.470 0.108 RESID 19 (L): N 118.755 118.755 117.250 1.505 RESID 19 (L): HA 5.056 5.056 4.930 0.126 RESID 19 (L): CA 54.039 54.039 53.066 0.973 RESID 19 (L): CB 44.366 44.366 45.704 -1.338 RESID 19 (L): H 7.894 7.894 7.680 0.214 RESID 20 (S): N 113.497 113.497 115.681 -2.184 RESID 20 (S): HA 4.848 4.848 4.589 0.259 RESID 20 (S): CA 56.143 56.143 57.287 -1.144 RESID 20 (S): CB 65.870 65.870 64.698 1.172 RESID 20 (S): H 9.339 9.339 8.573 0.766 RESID 21 (C): N 123.504 123.504 125.958 -2.454 RESID 21 (C): HA 4.638 4.638 4.249 0.389 RESID 21 (C): CA 53.379 53.379 58.861 -5.482 RESID 21 (C): CB 41.159 41.159 26.080 15.079 RESID 21 (C): H 8.700 8.700 8.962 -0.262 RESID 22 (R): N 131.352 131.352 128.615 2.737 RESID 22 (R): HA 4.184 4.184 4.476 -0.292 RESID 22 (R): CA 56.079 56.079 55.963 0.116 RESID 22 (R): CB 30.375 30.375 31.268 -0.893 RESID 22 (R): H 8.425 8.425 8.098 0.327 RESID 23 (S): N 116.579 116.579 117.876 -1.297 RESID 23 (S): HA 4.259 4.259 4.333 -0.074 RESID 23 (S): CA 60.879 60.879 59.783 1.096 RESID 23 (S): CB 63.926 63.926 63.037 0.889 RESID 23 (S): H 8.191 8.191 8.755 -0.564 RESID 24 (D): N 118.399 118.399 121.905 -3.506 RESID 24 (D): HA 4.591 4.591 4.558 0.033 RESID 24 (D): CA 55.687 55.687 56.505 -0.818 RESID 24 (D): CB 39.538 39.538 40.796 -1.258 RESID 24 (D): H 7.746 7.746 8.333 -0.587 RESID 25 (W): N 120.253 120.253 118.288 1.965 RESID 25 (W): HA 4.671 4.671 4.732 -0.061 RESID 25 (W): CA 54.658 54.658 57.038 -2.381 RESID 25 (W): CB 31.044 31.044 30.383 0.662 RESID 25 (W): H 7.962 7.962 7.991 -0.029 RESID 26 (K): N 114.205 114.205 116.306 -2.101 RESID 26 (K): HA 3.910 3.910 4.138 -0.228 RESID 26 (K): CA 56.647 56.647 57.191 -0.544 RESID 26 (K): CB 27.985 27.985 29.573 -1.588 RESID 26 (K): H 8.161 8.161 8.282 -0.121 RESID 27 (Y): N 111.730 111.730 113.178 -1.448 RESID 27 (Y): HA 5.522 5.522 4.986 0.536 RESID 27 (Y): CA 55.854 55.854 55.607 0.247 RESID 27 (Y): CB 41.270 41.270 40.664 0.606 RESID 27 (Y): H 6.879 6.879 7.897 -1.018 RESID 28 (C): N 119.698 119.698 121.126 -1.428 RESID 28 (C): HA 4.863 4.863 4.339 0.524 RESID 28 (C): CA 55.737 55.737 60.506 -4.769 RESID 28 (C): CB 41.013 41.013 26.809 14.204 RESID 28 (C): H 8.916 8.916 8.609 0.307 RESID 29 (A): N 128.521 128.521 125.336 3.185 RESID 29 (A): HA 4.644 4.644 4.464 0.180 RESID 29 (A): CA 50.518 50.518 50.538 -0.021 RESID 29 (A): CB 23.048 23.048 21.819 1.229 RESID 29 (A): H 9.484 9.484 8.103 1.381 RESID 30 (W): N 120.346 120.346 123.031 -2.685 RESID 30 (W): HA 4.746 4.746 4.581 0.165 RESID 30 (W): CB 29.998 29.998 30.778 -0.780 RESID 30 (W): H 7.950 7.950 8.677 -0.727 RESID 31 (D): N 123.675 123.675 117.941 5.734 RESID 31 (D): HA 4.642 4.642 4.312 0.330 RESID 31 (D): CA 55.142 55.142 55.037 0.105 RESID 31 (D): CB 38.948 38.948 39.871 -0.923 RESID 31 (D): H 8.669 8.669 9.118 -0.450 RESID 32 (G): N 109.050 109.050 107.171 1.879 RESID 32 (G): CA 45.546 45.546 45.172 0.374 RESID 32 (G): H 7.944 7.944 8.191 -0.247 RESID 33 (T): N 112.503 112.503 115.100 -2.597 RESID 33 (T): HA 4.316 4.316 4.323 -0.007 RESID 33 (T): CA 62.025 62.025 62.355 -0.330 RESID 33 (T): CB 69.946 69.946 69.324 0.622 RESID 33 (T): H 7.944 7.944 8.094 -0.150 RESID 34 (F): N 121.576 121.576 124.002 -2.426 RESID 34 (F): HA 4.624 4.624 4.477 0.147 RESID 34 (F): CA 57.395 57.395 58.319 -0.924 RESID 34 (F): CB 40.002 40.002 39.367 0.635 RESID 34 (F): H 8.067 8.067 8.547 -0.480 N HA C CA CB H RESID 3 (R): -0.122 -0.118 ----- 0.831 -1.516 0.327 RESID 4 (Y): 5.487 -0.320 ----- 0.134 0.541 0.776 RESID 5 (L): 1.195 -0.371 ----- -0.997 0.381 -1.606 RESID 6 (F): 3.697 -0.851 ----- 1.145 -2.489 0.591 RESID 7 (G): 3.259 ----- ----- -0.348 ----- 1.328 RESID 8 (G): 2.664 ----- ----- 1.620 ----- 1.099 RESID 9 (C): -2.030 -0.204 ----- -2.901 16.342 -0.101 RESID 10 (S): -2.106 -0.101 ----- -0.484 -0.494 0.369 RESID 11 (S): 2.365 -0.052 ----- 0.839 1.039 0.238 RESID 12 (T): 8.022 -0.337 ----- 2.659 0.690 0.710 RESID 13 (S): 4.258 -0.203 ----- 0.426 0.021 1.006 RESID 14 (D): -2.782 -0.303 ----- -1.321 -3.912 0.880 RESID 15 (C): -1.520 0.782 ----- -6.514 15.325 0.404 RESID 16 (C): -3.263 0.138 ----- -5.259 11.547 0.295 RESID 17 (K): -3.280 -0.610 ----- 3.156 1.254 -0.262 RESID 18 (H): -1.108 -0.088 ----- 1.295 -1.502 0.108 RESID 19 (L): 1.505 0.126 ----- 0.973 -1.338 0.214 RESID 20 (S): -2.184 0.259 ----- -1.144 1.172 0.766 RESID 21 (C): -2.454 0.389 ----- -5.482 15.079 -0.262 RESID 22 (R): 2.737 -0.292 ----- 0.116 -0.893 0.327 RESID 23 (S): -1.297 -0.074 ----- 1.096 0.889 -0.564 RESID 24 (D): -3.506 0.033 ----- -0.818 -1.258 -0.587 RESID 25 (W): 1.965 -0.061 ----- -2.381 0.662 -0.029 RESID 26 (K): -2.101 -0.228 ----- -0.544 -1.588 -0.121 RESID 27 (Y): -1.448 0.536 ----- 0.247 0.606 -1.018 RESID 28 (C): -1.428 0.524 ----- -4.769 14.204 0.307 RESID 29 (A): 3.185 0.180 ----- -0.021 1.229 1.381 RESID 30 (W): -2.685 0.165 ----- ----- -0.780 -0.727 RESID 31 (D): 5.734 0.330 ----- 0.105 -0.923 -0.450 RESID 32 (G): 1.879 ----- ----- 0.374 ----- -0.247 RESID 33 (T): -2.597 -0.007 ----- -0.330 0.622 -0.150 RESID 34 (F): -2.426 0.147 ----- -0.924 0.635 -0.480 DATA CS_STAT_INFO N RMS: 3.052 ppm Count: 33 Average Difference: -0.250 +/- 3.089 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 36 Average Difference: -0.020 +/- 0.356 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: 2.360 ppm Count: 32 Average Difference: 0.691 +/- 2.293 ppm DATA CS_STAT_INFO CB RMS: 6.563 ppm Count: 30 Average Difference: -2.637 +/- 6.112 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 33 Average Difference: -0.142 +/- 0.670 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 119.626 1.273 RESID 2 (C): HA 4.658 4.658 5.738 -1.080 RESID 2 (C): CA 54.925 54.925 57.506 -2.581 RESID 2 (C): CB 41.735 41.735 30.546 11.189 RESID 2 (C): H 8.654 8.654 8.700 -0.046 RESID 3 (R): N 120.390 120.390 119.661 0.729 RESID 3 (R): HA 4.429 4.429 4.640 -0.211 RESID 3 (R): CA 55.196 55.196 54.342 0.854 RESID 3 (R): CB 31.600 31.600 33.361 -1.761 RESID 3 (R): H 8.889 8.889 8.668 0.221 RESID 4 (Y): N 122.181 122.181 115.045 7.136 RESID 4 (Y): HA 4.250 4.250 4.588 -0.338 RESID 4 (Y): CA 55.999 55.999 55.813 0.186 RESID 4 (Y): CB 39.026 39.026 38.538 0.488 RESID 4 (Y): H 8.224 8.224 7.436 0.788 RESID 5 (L): N 121.370 121.370 120.486 0.884 RESID 5 (L): HA 3.367 3.367 3.724 -0.357 RESID 5 (L): CA 56.665 56.665 57.130 -0.465 RESID 5 (L): CB 42.253 42.253 41.931 0.322 RESID 5 (L): H 6.651 6.651 8.283 -1.632 RESID 6 (F): N 117.688 117.688 113.571 4.117 RESID 6 (F): HA 3.768 3.768 4.621 -0.853 RESID 6 (F): CA 60.279 60.279 58.938 1.341 RESID 6 (F): CB 36.071 36.071 38.200 -2.129 RESID 6 (F): H 8.869 8.869 8.103 0.766 RESID 7 (G): N 110.878 110.878 107.689 3.189 RESID 7 (G): CA 45.380 45.380 45.593 -0.213 RESID 7 (G): H 9.113 9.113 7.696 1.417 RESID 8 (G): N 111.369 111.369 108.165 3.204 RESID 8 (G): CA 46.075 46.075 44.424 1.651 RESID 8 (G): H 8.729 8.729 7.562 1.167 RESID 9 (C): N 115.842 115.842 116.695 -0.853 RESID 9 (C): HA 4.948 4.948 4.907 0.041 RESID 9 (C): CA 53.667 53.667 57.358 -3.691 RESID 9 (C): CB 47.288 47.288 30.617 16.671 RESID 9 (C): H 7.894 7.894 8.268 -0.374 RESID 10 (S): N 113.651 113.651 115.635 -1.984 RESID 10 (S): HA 4.591 4.591 4.557 0.034 RESID 10 (S): CA 58.794 58.794 58.966 -0.172 RESID 10 (S): CB 64.468 64.468 63.681 0.787 RESID 10 (S): H 8.986 8.986 8.683 0.303 RESID 11 (S): N 115.967 115.967 113.705 2.262 RESID 11 (S): HA 4.668 4.668 4.755 -0.087 RESID 11 (S): CA 56.868 56.868 56.989 -0.121 RESID 11 (S): CB 65.742 65.742 66.021 -0.279 RESID 11 (S): H 8.009 8.009 7.876 0.133 RESID 12 (T): N 123.963 123.963 115.003 8.960 RESID 12 (T): HA 3.808 3.808 4.120 -0.312 RESID 12 (T): CA 67.368 67.368 64.228 3.140 RESID 12 (T): CB 69.100 69.100 68.586 0.514 RESID 12 (T): H 9.412 9.412 8.679 0.733 RESID 13 (S): N 121.263 121.263 116.254 5.009 RESID 13 (S): HA 4.012 4.012 4.207 -0.195 RESID 13 (S): CA 60.968 60.968 60.502 0.466 RESID 13 (S): CB 62.880 62.880 62.449 0.431 RESID 13 (S): H 8.728 8.728 8.201 0.527 RESID 14 (D): N 118.050 118.050 122.374 -4.324 RESID 14 (D): HA 4.237 4.237 4.588 -0.351 RESID 14 (D): CA 54.990 54.990 56.273 -1.284 RESID 14 (D): CB 37.416 37.416 41.740 -4.324 RESID 14 (D): H 8.619 8.619 7.614 1.005 RESID 15 (C): N 117.779 117.779 119.084 -1.305 RESID 15 (C): HA 5.121 5.121 4.318 0.803 RESID 15 (C): CA 53.598 53.598 60.166 -6.569 RESID 15 (C): CB 40.960 40.960 25.766 15.194 RESID 15 (C): H 8.058 8.058 7.632 0.426 RESID 16 (C): N 120.718 120.718 123.413 -2.695 RESID 16 (C): HA 4.580 4.580 4.429 0.151 RESID 16 (C): CA 53.616 53.616 58.514 -4.899 RESID 16 (C): CB 39.385 39.385 27.883 11.502 RESID 16 (C): H 9.093 9.093 8.765 0.328 RESID 17 (K): N 117.710 117.710 121.288 -3.578 RESID 17 (K): HA 3.939 3.939 4.554 -0.615 RESID 17 (K): CA 58.078 58.078 55.529 2.549 RESID 17 (K): CB 32.479 32.479 31.907 0.572 RESID 17 (K): H 7.907 7.907 8.259 -0.352 RESID 18 (H): N 112.192 112.192 112.692 -0.500 RESID 18 (H): HA 4.200 4.200 4.231 -0.031 RESID 18 (H): CA 57.848 57.848 56.201 1.647 RESID 18 (H): CB 26.901 26.901 27.744 -0.843 RESID 18 (H): H 8.578 8.578 8.094 0.484 RESID 19 (L): N 118.755 118.755 117.498 1.257 RESID 19 (L): HA 5.056 5.056 4.938 0.118 RESID 19 (L): CA 54.039 54.039 52.964 1.075 RESID 19 (L): CB 44.366 44.366 45.687 -1.321 RESID 19 (L): H 7.894 7.894 7.604 0.290 RESID 20 (S): N 113.497 113.497 115.430 -1.933 RESID 20 (S): HA 4.848 4.848 4.614 0.234 RESID 20 (S): CA 56.143 56.143 57.004 -0.861 RESID 20 (S): CB 65.870 65.870 64.759 1.111 RESID 20 (S): H 9.339 9.339 8.526 0.813 RESID 21 (C): N 123.504 123.504 125.338 -1.834 RESID 21 (C): HA 4.638 4.638 4.279 0.359 RESID 21 (C): CA 53.379 53.379 58.759 -5.380 RESID 21 (C): CB 41.159 41.159 26.469 14.690 RESID 21 (C): H 8.700 8.700 8.878 -0.178 RESID 22 (R): N 131.352 131.352 128.208 3.144 RESID 22 (R): HA 4.184 4.184 4.500 -0.316 RESID 22 (R): CA 56.079 56.079 55.375 0.704 RESID 22 (R): CB 30.375 30.375 31.178 -0.803 RESID 22 (R): H 8.425 8.425 8.581 -0.156 RESID 23 (S): N 116.579 116.579 116.651 -0.072 RESID 23 (S): HA 4.259 4.259 4.365 -0.106 RESID 23 (S): CA 60.879 60.879 60.352 0.527 RESID 23 (S): CB 63.926 63.926 63.045 0.881 RESID 23 (S): H 8.191 8.191 8.812 -0.621 RESID 24 (D): N 118.399 118.399 121.317 -2.918 RESID 24 (D): HA 4.591 4.591 4.677 -0.086 RESID 24 (D): CA 55.687 55.687 56.178 -0.491 RESID 24 (D): CB 39.538 39.538 41.054 -1.516 RESID 24 (D): H 7.746 7.746 8.484 -0.738 RESID 25 (W): N 120.253 120.253 119.154 1.099 RESID 25 (W): HA 4.671 4.671 4.656 0.015 RESID 25 (W): CA 54.658 54.658 57.668 -3.010 RESID 25 (W): CB 31.044 31.044 30.077 0.967 RESID 25 (W): H 7.962 7.962 8.096 -0.134 RESID 26 (K): N 114.205 114.205 115.979 -1.774 RESID 26 (K): HA 3.910 3.910 4.148 -0.238 RESID 26 (K): CA 56.647 56.647 57.226 -0.579 RESID 26 (K): CB 27.985 27.985 29.346 -1.361 RESID 26 (K): H 8.161 8.161 8.377 -0.216 RESID 27 (Y): N 111.730 111.730 112.872 -1.142 RESID 27 (Y): HA 5.522 5.522 5.011 0.511 RESID 27 (Y): CA 55.854 55.854 55.437 0.417 RESID 27 (Y): CB 41.270 41.270 40.662 0.608 RESID 27 (Y): H 6.879 6.879 7.941 -1.062 RESID 28 (C): N 119.698 119.698 120.452 -0.754 RESID 28 (C): HA 4.863 4.863 4.380 0.483 RESID 28 (C): CA 55.737 55.737 60.257 -4.520 RESID 28 (C): CB 41.013 41.013 27.099 13.914 RESID 28 (C): H 8.916 8.916 8.591 0.325 RESID 29 (A): N 128.521 128.521 125.158 3.363 RESID 29 (A): HA 4.644 4.644 4.443 0.201 RESID 29 (A): CA 50.518 50.518 50.657 -0.139 RESID 29 (A): CB 23.048 23.048 21.793 1.255 RESID 29 (A): H 9.484 9.484 8.047 1.437 RESID 30 (W): N 120.346 120.346 122.565 -2.219 RESID 30 (W): HA 4.746 4.746 4.489 0.257 RESID 30 (W): CB 29.998 29.998 30.216 -0.218 RESID 30 (W): H 7.950 7.950 8.456 -0.506 RESID 31 (D): N 123.675 123.675 117.584 6.091 RESID 31 (D): HA 4.642 4.642 4.217 0.425 RESID 31 (D): CA 55.142 55.142 54.647 0.495 RESID 31 (D): CB 38.948 38.948 38.348 0.600 RESID 31 (D): H 8.669 8.669 9.254 -0.585 RESID 32 (G): N 109.050 109.050 107.241 1.809 RESID 32 (G): CA 45.546 45.546 45.185 0.361 RESID 32 (G): H 7.944 7.944 8.148 -0.204 RESID 33 (T): N 112.503 112.503 117.443 -4.940 RESID 33 (T): HA 4.316 4.316 4.372 -0.056 RESID 33 (T): CA 62.025 62.025 62.447 -0.422 RESID 33 (T): CB 69.946 69.946 69.577 0.369 RESID 33 (T): H 7.944 7.944 8.089 -0.145 RESID 34 (F): N 121.576 121.576 122.624 -1.048 RESID 34 (F): HA 4.624 4.624 4.558 0.066 RESID 34 (F): CA 57.395 57.395 58.337 -0.942 RESID 34 (F): CB 40.002 40.002 39.564 0.438 RESID 34 (F): H 8.067 8.067 8.625 -0.558 N HA C CA CB H RESID 3 (R): 0.729 -0.211 ----- 0.854 -1.761 0.221 RESID 4 (Y): 7.136 -0.338 ----- 0.186 0.488 0.788 RESID 5 (L): 0.884 -0.357 ----- -0.465 0.322 -1.632 RESID 6 (F): 4.117 -0.853 ----- 1.341 -2.129 0.766 RESID 7 (G): 3.189 ----- ----- -0.213 ----- 1.417 RESID 8 (G): 3.204 ----- ----- 1.651 ----- 1.167 RESID 9 (C): -0.853 0.041 ----- -3.691 16.671 -0.374 RESID 10 (S): -1.984 0.034 ----- -0.172 0.787 0.303 RESID 11 (S): 2.262 -0.087 ----- -0.121 -0.279 0.133 RESID 12 (T): 8.960 -0.312 ----- 3.140 0.514 0.733 RESID 13 (S): 5.009 -0.195 ----- 0.466 0.431 0.527 RESID 14 (D): -4.324 -0.351 ----- -1.284 -4.324 1.005 RESID 15 (C): -1.305 0.803 ----- -6.569 15.194 0.426 RESID 16 (C): -2.695 0.151 ----- -4.899 11.502 0.328 RESID 17 (K): -3.578 -0.615 ----- 2.549 0.572 -0.352 RESID 18 (H): -0.500 -0.031 ----- 1.647 -0.843 0.484 RESID 19 (L): 1.257 0.118 ----- 1.075 -1.321 0.290 RESID 20 (S): -1.933 0.234 ----- -0.861 1.111 0.813 RESID 21 (C): -1.834 0.359 ----- -5.380 14.690 -0.178 RESID 22 (R): 3.144 -0.316 ----- 0.704 -0.803 -0.156 RESID 23 (S): -0.072 -0.106 ----- 0.527 0.881 -0.621 RESID 24 (D): -2.918 -0.086 ----- -0.491 -1.516 -0.738 RESID 25 (W): 1.099 0.015 ----- -3.010 0.967 -0.134 RESID 26 (K): -1.774 -0.238 ----- -0.579 -1.361 -0.216 RESID 27 (Y): -1.142 0.511 ----- 0.417 0.608 -1.062 RESID 28 (C): -0.754 0.483 ----- -4.520 13.914 0.325 RESID 29 (A): 3.363 0.201 ----- -0.139 1.255 1.437 RESID 30 (W): -2.219 0.257 ----- ----- -0.218 -0.506 RESID 31 (D): 6.091 0.425 ----- 0.495 0.600 -0.585 RESID 32 (G): 1.809 ----- ----- 0.361 ----- -0.204 RESID 33 (T): -4.940 -0.056 ----- -0.422 0.369 -0.145 RESID 34 (F): -1.048 0.066 ----- -0.942 0.438 -0.558 DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 33 Average Difference: -0.596 +/- 3.311 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 36 Average Difference: -0.014 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.354 ppm Count: 32 Average Difference: 0.654 +/- 2.297 ppm DATA CS_STAT_INFO CB RMS: 6.368 ppm Count: 30 Average Difference: -2.598 +/- 5.914 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 33 Average Difference: -0.111 +/- 0.700 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 122.467 -1.568 RESID 2 (C): HA 4.658 4.658 5.078 -0.420 RESID 2 (C): CA 54.925 54.925 57.645 -2.720 RESID 2 (C): CB 41.735 41.735 26.947 14.788 RESID 2 (C): H 8.654 8.654 8.471 0.183 RESID 3 (R): N 120.390 120.390 121.201 -0.811 RESID 3 (R): HA 4.429 4.429 4.474 -0.045 RESID 3 (R): CA 55.196 55.196 54.301 0.895 RESID 3 (R): CB 31.600 31.600 33.412 -1.812 RESID 3 (R): H 8.889 8.889 8.469 0.420 RESID 4 (Y): N 122.181 122.181 115.327 6.854 RESID 4 (Y): HA 4.250 4.250 4.544 -0.294 RESID 4 (Y): CA 55.999 55.999 56.073 -0.074 RESID 4 (Y): CB 39.026 39.026 38.396 0.630 RESID 4 (Y): H 8.224 8.224 7.468 0.756 RESID 5 (L): N 121.370 121.370 120.862 0.508 RESID 5 (L): HA 3.367 3.367 3.750 -0.383 RESID 5 (L): CA 56.665 56.665 57.110 -0.445 RESID 5 (L): CB 42.253 42.253 41.894 0.359 RESID 5 (L): H 6.651 6.651 8.330 -1.679 RESID 6 (F): N 117.688 117.688 113.630 4.058 RESID 6 (F): HA 3.768 3.768 4.663 -0.895 RESID 6 (F): CA 60.279 60.279 58.699 1.580 RESID 6 (F): CB 36.071 36.071 38.452 -2.381 RESID 6 (F): H 8.869 8.869 8.111 0.758 RESID 7 (G): N 110.878 110.878 107.541 3.337 RESID 7 (G): CA 45.380 45.380 45.371 0.009 RESID 7 (G): H 9.113 9.113 7.705 1.408 RESID 8 (G): N 111.369 111.369 107.271 4.098 RESID 8 (G): CA 46.075 46.075 44.460 1.615 RESID 8 (G): H 8.729 8.729 7.689 1.040 RESID 9 (C): N 115.842 115.842 118.623 -2.781 RESID 9 (C): HA 4.948 4.948 5.013 -0.065 RESID 9 (C): CA 53.667 53.667 56.900 -3.233 RESID 9 (C): CB 47.288 47.288 30.816 16.472 RESID 9 (C): H 7.894 7.894 8.284 -0.390 RESID 10 (S): N 113.651 113.651 116.471 -2.820 RESID 10 (S): HA 4.591 4.591 4.622 -0.031 RESID 10 (S): CA 58.794 58.794 58.600 0.194 RESID 10 (S): CB 64.468 64.468 64.317 0.151 RESID 10 (S): H 8.986 8.986 8.559 0.427 RESID 11 (S): N 115.967 115.967 114.354 1.613 RESID 11 (S): HA 4.668 4.668 4.755 -0.087 RESID 11 (S): CA 56.868 56.868 56.239 0.629 RESID 11 (S): CB 65.742 65.742 64.577 1.165 RESID 11 (S): H 8.009 8.009 7.586 0.423 RESID 12 (T): N 123.963 123.963 117.047 6.916 RESID 12 (T): HA 3.808 3.808 4.115 -0.307 RESID 12 (T): CA 67.368 67.368 63.998 3.370 RESID 12 (T): CB 69.100 69.100 68.359 0.742 RESID 12 (T): H 9.412 9.412 8.676 0.736 RESID 13 (S): N 121.263 121.263 116.036 5.227 RESID 13 (S): HA 4.012 4.012 4.168 -0.156 RESID 13 (S): CA 60.968 60.968 60.224 0.744 RESID 13 (S): CB 62.880 62.880 62.740 0.140 RESID 13 (S): H 8.728 8.728 7.648 1.080 RESID 14 (D): N 118.050 118.050 120.590 -2.540 RESID 14 (D): HA 4.237 4.237 4.538 -0.301 RESID 14 (D): CA 54.990 54.990 56.637 -1.647 RESID 14 (D): CB 37.416 37.416 41.446 -4.030 RESID 14 (D): H 8.619 8.619 7.613 1.006 RESID 15 (C): N 117.779 117.779 119.114 -1.335 RESID 15 (C): HA 5.121 5.121 4.331 0.790 RESID 15 (C): CA 53.598 53.598 60.164 -6.566 RESID 15 (C): CB 40.960 40.960 25.880 15.080 RESID 15 (C): H 8.058 8.058 7.623 0.435 RESID 16 (C): N 120.718 120.718 123.219 -2.501 RESID 16 (C): HA 4.580 4.580 4.457 0.123 RESID 16 (C): CA 53.616 53.616 58.640 -5.024 RESID 16 (C): CB 39.385 39.385 27.809 11.576 RESID 16 (C): H 9.093 9.093 8.806 0.287 RESID 17 (K): N 117.710 117.710 120.770 -3.060 RESID 17 (K): HA 3.939 3.939 4.139 -0.200 RESID 17 (K): CA 58.078 58.078 54.988 3.090 RESID 17 (K): CB 32.479 32.479 31.521 0.958 RESID 17 (K): H 7.907 7.907 8.087 -0.180 RESID 18 (H): N 112.192 112.192 111.870 0.322 RESID 18 (H): HA 4.200 4.200 4.196 0.004 RESID 18 (H): CA 57.848 57.848 56.389 1.459 RESID 18 (H): CB 26.901 26.901 27.346 -0.445 RESID 18 (H): H 8.578 8.578 7.978 0.600 RESID 19 (L): N 118.755 118.755 117.319 1.436 RESID 19 (L): HA 5.056 5.056 4.886 0.170 RESID 19 (L): CA 54.039 54.039 52.950 1.089 RESID 19 (L): CB 44.366 44.366 45.816 -1.450 RESID 19 (L): H 7.894 7.894 7.553 0.341 RESID 20 (S): N 113.497 113.497 115.392 -1.895 RESID 20 (S): HA 4.848 4.848 4.580 0.268 RESID 20 (S): CA 56.143 56.143 56.999 -0.856 RESID 20 (S): CB 65.870 65.870 64.798 1.072 RESID 20 (S): H 9.339 9.339 8.484 0.855 RESID 21 (C): N 123.504 123.504 125.452 -1.948 RESID 21 (C): HA 4.638 4.638 4.207 0.431 RESID 21 (C): CA 53.379 53.379 58.922 -5.543 RESID 21 (C): CB 41.159 41.159 26.028 15.131 RESID 21 (C): H 8.700 8.700 8.895 -0.195 RESID 22 (R): N 131.352 131.352 128.247 3.105 RESID 22 (R): HA 4.184 4.184 4.505 -0.321 RESID 22 (R): CA 56.079 56.079 55.376 0.703 RESID 22 (R): CB 30.375 30.375 31.636 -1.261 RESID 22 (R): H 8.425 8.425 8.411 0.014 RESID 23 (S): N 116.579 116.579 116.864 -0.285 RESID 23 (S): HA 4.259 4.259 4.292 -0.033 RESID 23 (S): CA 60.879 60.879 59.978 0.901 RESID 23 (S): CB 63.926 63.926 63.222 0.704 RESID 23 (S): H 8.191 8.191 8.795 -0.604 RESID 24 (D): N 118.399 118.399 120.680 -2.281 RESID 24 (D): HA 4.591 4.591 4.716 -0.125 RESID 24 (D): CA 55.687 55.687 56.765 -1.078 RESID 24 (D): CB 39.538 39.538 40.921 -1.383 RESID 24 (D): H 7.746 7.746 8.610 -0.864 RESID 25 (W): N 120.253 120.253 118.639 1.614 RESID 25 (W): HA 4.671 4.671 4.699 -0.028 RESID 25 (W): CA 54.658 54.658 57.322 -2.664 RESID 25 (W): CB 31.044 31.044 30.412 0.632 RESID 25 (W): H 7.962 7.962 8.050 -0.088 RESID 26 (K): N 114.205 114.205 116.229 -2.024 RESID 26 (K): HA 3.910 3.910 4.143 -0.233 RESID 26 (K): CA 56.647 56.647 57.264 -0.617 RESID 26 (K): CB 27.985 27.985 29.346 -1.361 RESID 26 (K): H 8.161 8.161 8.362 -0.201 RESID 27 (Y): N 111.730 111.730 113.340 -1.610 RESID 27 (Y): HA 5.522 5.522 5.038 0.484 RESID 27 (Y): CA 55.854 55.854 55.651 0.203 RESID 27 (Y): CB 41.270 41.270 40.662 0.608 RESID 27 (Y): H 6.879 6.879 7.959 -1.080 RESID 28 (C): N 119.698 119.698 120.912 -1.214 RESID 28 (C): HA 4.863 4.863 4.296 0.567 RESID 28 (C): CA 55.737 55.737 60.480 -4.744 RESID 28 (C): CB 41.013 41.013 26.967 14.046 RESID 28 (C): H 8.916 8.916 8.608 0.308 RESID 29 (A): N 128.521 128.521 124.842 3.679 RESID 29 (A): HA 4.644 4.644 4.430 0.214 RESID 29 (A): CA 50.518 50.518 50.763 -0.245 RESID 29 (A): CB 23.048 23.048 21.774 1.274 RESID 29 (A): H 9.484 9.484 7.991 1.493 RESID 30 (W): N 120.346 120.346 123.461 -3.115 RESID 30 (W): HA 4.746 4.746 4.490 0.256 RESID 30 (W): CB 29.998 29.998 30.380 -0.382 RESID 30 (W): H 7.950 7.950 8.626 -0.676 RESID 31 (D): N 123.675 123.675 120.845 2.830 RESID 31 (D): HA 4.642 4.642 4.322 0.320 RESID 31 (D): CA 55.142 55.142 55.236 -0.094 RESID 31 (D): CB 38.948 38.948 40.670 -1.722 RESID 31 (D): H 8.669 8.669 9.013 -0.344 RESID 32 (G): N 109.050 109.050 106.078 2.972 RESID 32 (G): CA 45.546 45.546 45.283 0.263 RESID 32 (G): H 7.944 7.944 8.011 -0.067 RESID 33 (T): N 112.503 112.503 114.524 -2.021 RESID 33 (T): HA 4.316 4.316 4.040 0.276 RESID 33 (T): CA 62.025 62.025 61.627 0.398 RESID 33 (T): CB 69.946 69.946 69.334 0.612 RESID 33 (T): H 7.944 7.944 7.859 0.085 RESID 34 (F): N 121.576 121.576 120.102 1.474 RESID 34 (F): HA 4.624 4.624 4.815 -0.191 RESID 34 (F): CA 57.395 57.395 56.721 0.674 RESID 34 (F): CB 40.002 40.002 40.412 -0.410 RESID 34 (F): H 8.067 8.067 8.245 -0.178 N HA C CA CB H RESID 3 (R): -0.811 -0.045 ----- 0.895 -1.812 0.420 RESID 4 (Y): 6.854 -0.294 ----- -0.074 0.630 0.756 RESID 5 (L): 0.508 -0.383 ----- -0.445 0.359 -1.679 RESID 6 (F): 4.058 -0.895 ----- 1.580 -2.381 0.758 RESID 7 (G): 3.337 ----- ----- 0.009 ----- 1.408 RESID 8 (G): 4.098 ----- ----- 1.615 ----- 1.040 RESID 9 (C): -2.781 -0.065 ----- -3.233 16.472 -0.390 RESID 10 (S): -2.820 -0.031 ----- 0.194 0.151 0.427 RESID 11 (S): 1.613 -0.087 ----- 0.629 1.165 0.423 RESID 12 (T): 6.916 -0.307 ----- 3.370 0.742 0.736 RESID 13 (S): 5.227 -0.156 ----- 0.744 0.140 1.080 RESID 14 (D): -2.540 -0.301 ----- -1.647 -4.030 1.006 RESID 15 (C): -1.335 0.790 ----- -6.566 15.080 0.435 RESID 16 (C): -2.501 0.123 ----- -5.024 11.576 0.287 RESID 17 (K): -3.060 -0.200 ----- 3.090 0.958 -0.180 RESID 18 (H): 0.322 0.004 ----- 1.459 -0.445 0.600 RESID 19 (L): 1.436 0.170 ----- 1.089 -1.450 0.341 RESID 20 (S): -1.895 0.268 ----- -0.856 1.072 0.855 RESID 21 (C): -1.948 0.431 ----- -5.543 15.131 -0.195 RESID 22 (R): 3.105 -0.321 ----- 0.703 -1.261 0.014 RESID 23 (S): -0.285 -0.033 ----- 0.901 0.704 -0.604 RESID 24 (D): -2.281 -0.125 ----- -1.078 -1.383 -0.864 RESID 25 (W): 1.614 -0.028 ----- -2.664 0.632 -0.088 RESID 26 (K): -2.024 -0.233 ----- -0.617 -1.361 -0.201 RESID 27 (Y): -1.610 0.484 ----- 0.203 0.608 -1.080 RESID 28 (C): -1.214 0.567 ----- -4.744 14.046 0.308 RESID 29 (A): 3.679 0.214 ----- -0.245 1.274 1.493 RESID 30 (W): -3.115 0.256 ----- ----- -0.382 -0.676 RESID 31 (D): 2.830 0.320 ----- -0.094 -1.722 -0.344 RESID 32 (G): 2.972 ----- ----- 0.263 ----- -0.067 RESID 33 (T): -2.021 0.276 ----- 0.398 0.612 0.085 RESID 34 (F): 1.474 -0.191 ----- 0.674 -0.410 -0.178 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 33 Average Difference: -0.492 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 36 Average Difference: -0.055 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.404 ppm Count: 32 Average Difference: 0.554 +/- 2.377 ppm DATA CS_STAT_INFO CB RMS: 6.637 ppm Count: 30 Average Difference: -2.650 +/- 6.189 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 33 Average Difference: -0.185 +/- 0.711 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 121.338 -0.439 RESID 2 (C): HA 4.658 4.658 4.864 -0.206 RESID 2 (C): CA 54.925 54.925 57.489 -2.564 RESID 2 (C): CB 41.735 41.735 27.535 14.200 RESID 2 (C): H 8.654 8.654 8.440 0.214 RESID 3 (R): N 120.390 120.390 121.253 -0.863 RESID 3 (R): HA 4.429 4.429 4.510 -0.081 RESID 3 (R): CA 55.196 55.196 54.454 0.742 RESID 3 (R): CB 31.600 31.600 32.855 -1.255 RESID 3 (R): H 8.889 8.889 8.516 0.373 RESID 4 (Y): N 122.181 122.181 117.035 5.146 RESID 4 (Y): HA 4.250 4.250 4.595 -0.345 RESID 4 (Y): CA 55.999 55.999 56.088 -0.089 RESID 4 (Y): CB 39.026 39.026 38.681 0.345 RESID 4 (Y): H 8.224 8.224 7.418 0.806 RESID 5 (L): N 121.370 121.370 120.751 0.619 RESID 5 (L): HA 3.367 3.367 3.825 -0.458 RESID 5 (L): CA 56.665 56.665 57.498 -0.833 RESID 5 (L): CB 42.253 42.253 42.027 0.226 RESID 5 (L): H 6.651 6.651 8.474 -1.823 RESID 6 (F): N 117.688 117.688 113.907 3.781 RESID 6 (F): HA 3.768 3.768 4.645 -0.877 RESID 6 (F): CA 60.279 60.279 59.011 1.268 RESID 6 (F): CB 36.071 36.071 38.740 -2.669 RESID 6 (F): H 8.869 8.869 8.532 0.337 RESID 7 (G): N 110.878 110.878 107.592 3.286 RESID 7 (G): CA 45.380 45.380 45.589 -0.209 RESID 7 (G): H 9.113 9.113 7.778 1.335 RESID 8 (G): N 111.369 111.369 107.443 3.926 RESID 8 (G): CA 46.075 46.075 44.477 1.598 RESID 8 (G): H 8.729 8.729 7.830 0.899 RESID 9 (C): N 115.842 115.842 119.039 -3.197 RESID 9 (C): HA 4.948 4.948 5.269 -0.321 RESID 9 (C): CA 53.667 53.667 56.354 -2.687 RESID 9 (C): CB 47.288 47.288 31.866 15.422 RESID 9 (C): H 7.894 7.894 7.850 0.044 RESID 10 (S): N 113.651 113.651 115.100 -1.449 RESID 10 (S): HA 4.591 4.591 4.626 -0.035 RESID 10 (S): CA 58.794 58.794 59.001 -0.207 RESID 10 (S): CB 64.468 64.468 64.537 -0.069 RESID 10 (S): H 8.986 8.986 8.553 0.433 RESID 11 (S): N 115.967 115.967 116.582 -0.615 RESID 11 (S): HA 4.668 4.668 4.784 -0.116 RESID 11 (S): CA 56.868 56.868 56.814 0.054 RESID 11 (S): CB 65.742 65.742 66.184 -0.442 RESID 11 (S): H 8.009 8.009 7.551 0.458 RESID 12 (T): N 123.963 123.963 114.739 9.224 RESID 12 (T): HA 3.808 3.808 4.114 -0.306 RESID 12 (T): CA 67.368 67.368 64.781 2.587 RESID 12 (T): CB 69.100 69.100 68.406 0.694 RESID 12 (T): H 9.412 9.412 8.682 0.730 RESID 13 (S): N 121.263 121.263 116.784 4.479 RESID 13 (S): HA 4.012 4.012 4.253 -0.241 RESID 13 (S): CA 60.968 60.968 60.199 0.769 RESID 13 (S): CB 62.880 62.880 62.731 0.149 RESID 13 (S): H 8.728 8.728 8.220 0.508 RESID 14 (D): N 118.050 118.050 120.303 -2.253 RESID 14 (D): HA 4.237 4.237 4.524 -0.287 RESID 14 (D): CA 54.990 54.990 56.438 -1.448 RESID 14 (D): CB 37.416 37.416 41.353 -3.937 RESID 14 (D): H 8.619 8.619 7.797 0.822 RESID 15 (C): N 117.779 117.779 119.109 -1.330 RESID 15 (C): HA 5.121 5.121 4.315 0.806 RESID 15 (C): CA 53.598 53.598 60.231 -6.633 RESID 15 (C): CB 40.960 40.960 25.778 15.182 RESID 15 (C): H 8.058 8.058 7.646 0.412 RESID 16 (C): N 120.718 120.718 123.580 -2.862 RESID 16 (C): HA 4.580 4.580 4.399 0.181 RESID 16 (C): CA 53.616 53.616 58.600 -4.984 RESID 16 (C): CB 39.385 39.385 27.977 11.408 RESID 16 (C): H 9.093 9.093 8.703 0.390 RESID 17 (K): N 117.710 117.710 120.478 -2.768 RESID 17 (K): HA 3.939 3.939 4.289 -0.350 RESID 17 (K): CA 58.078 58.078 54.732 3.346 RESID 17 (K): CB 32.479 32.479 31.020 1.459 RESID 17 (K): H 7.907 7.907 8.125 -0.218 RESID 18 (H): N 112.192 112.192 111.749 0.443 RESID 18 (H): HA 4.200 4.200 4.209 -0.009 RESID 18 (H): CA 57.848 57.848 56.316 1.532 RESID 18 (H): CB 26.901 26.901 28.011 -1.110 RESID 18 (H): H 8.578 8.578 8.218 0.360 RESID 19 (L): N 118.755 118.755 117.353 1.402 RESID 19 (L): HA 5.056 5.056 4.894 0.162 RESID 19 (L): CA 54.039 54.039 52.778 1.261 RESID 19 (L): CB 44.366 44.366 45.440 -1.074 RESID 19 (L): H 7.894 7.894 7.543 0.351 RESID 20 (S): N 113.497 113.497 115.818 -2.321 RESID 20 (S): HA 4.848 4.848 4.547 0.301 RESID 20 (S): CA 56.143 56.143 56.513 -0.370 RESID 20 (S): CB 65.870 65.870 64.340 1.530 RESID 20 (S): H 9.339 9.339 8.602 0.737 RESID 21 (C): N 123.504 123.504 125.603 -2.099 RESID 21 (C): HA 4.638 4.638 4.361 0.277 RESID 21 (C): CA 53.379 53.379 59.080 -5.701 RESID 21 (C): CB 41.159 41.159 25.821 15.338 RESID 21 (C): H 8.700 8.700 8.930 -0.230 RESID 22 (R): N 131.352 131.352 128.064 3.288 RESID 22 (R): HA 4.184 4.184 4.571 -0.387 RESID 22 (R): CA 56.079 56.079 55.580 0.499 RESID 22 (R): CB 30.375 30.375 31.750 -1.375 RESID 22 (R): H 8.425 8.425 7.848 0.577 RESID 23 (S): N 116.579 116.579 116.522 0.057 RESID 23 (S): HA 4.259 4.259 4.264 -0.005 RESID 23 (S): CA 60.879 60.879 60.023 0.857 RESID 23 (S): CB 63.926 63.926 63.198 0.728 RESID 23 (S): H 8.191 8.191 8.812 -0.621 RESID 24 (D): N 118.399 118.399 121.106 -2.707 RESID 24 (D): HA 4.591 4.591 4.646 -0.055 RESID 24 (D): CA 55.687 55.687 57.179 -1.492 RESID 24 (D): CB 39.538 39.538 41.011 -1.472 RESID 24 (D): H 7.746 7.746 8.570 -0.824 RESID 25 (W): N 120.253 120.253 118.276 1.977 RESID 25 (W): HA 4.671 4.671 4.690 -0.019 RESID 25 (W): CA 54.658 54.658 57.273 -2.615 RESID 25 (W): CB 31.044 31.044 30.359 0.685 RESID 25 (W): H 7.962 7.962 8.014 -0.052 RESID 26 (K): N 114.205 114.205 116.172 -1.967 RESID 26 (K): HA 3.910 3.910 4.138 -0.228 RESID 26 (K): CA 56.647 56.647 57.298 -0.651 RESID 26 (K): CB 27.985 27.985 29.411 -1.426 RESID 26 (K): H 8.161 8.161 8.351 -0.190 RESID 27 (Y): N 111.730 111.730 113.448 -1.718 RESID 27 (Y): HA 5.522 5.522 4.986 0.536 RESID 27 (Y): CA 55.854 55.854 55.442 0.412 RESID 27 (Y): CB 41.270 41.270 40.675 0.595 RESID 27 (Y): H 6.879 6.879 7.848 -0.969 RESID 28 (C): N 119.698 119.698 122.250 -2.552 RESID 28 (C): HA 4.863 4.863 4.374 0.489 RESID 28 (C): CA 55.737 55.737 60.512 -4.775 RESID 28 (C): CB 41.013 41.013 26.710 14.303 RESID 28 (C): H 8.916 8.916 8.556 0.360 RESID 29 (A): N 128.521 128.521 125.558 2.963 RESID 29 (A): HA 4.644 4.644 4.475 0.169 RESID 29 (A): CA 50.518 50.518 50.489 0.029 RESID 29 (A): CB 23.048 23.048 21.808 1.240 RESID 29 (A): H 9.484 9.484 8.107 1.377 RESID 30 (W): N 120.346 120.346 123.645 -3.299 RESID 30 (W): HA 4.746 4.746 4.528 0.218 RESID 30 (W): CB 29.998 29.998 30.508 -0.510 RESID 30 (W): H 7.950 7.950 8.607 -0.657 RESID 31 (D): N 123.675 123.675 118.887 4.788 RESID 31 (D): HA 4.642 4.642 4.270 0.372 RESID 31 (D): CA 55.142 55.142 55.056 0.086 RESID 31 (D): CB 38.948 38.948 40.475 -1.527 RESID 31 (D): H 8.669 8.669 9.148 -0.479 RESID 32 (G): N 109.050 109.050 105.307 3.743 RESID 32 (G): CA 45.546 45.546 44.714 0.832 RESID 32 (G): H 7.944 7.944 7.804 0.140 RESID 33 (T): N 112.503 112.503 114.983 -2.480 RESID 33 (T): HA 4.316 4.316 4.009 0.307 RESID 33 (T): CA 62.025 62.025 63.642 -1.617 RESID 33 (T): CB 69.946 69.946 69.162 0.784 RESID 33 (T): H 7.944 7.944 8.074 -0.130 RESID 34 (F): N 121.576 121.576 123.509 -1.933 RESID 34 (F): HA 4.624 4.624 4.684 -0.060 RESID 34 (F): CA 57.395 57.395 57.881 -0.486 RESID 34 (F): CB 40.002 40.002 39.920 0.082 RESID 34 (F): H 8.067 8.067 8.593 -0.526 N HA C CA CB H RESID 3 (R): -0.863 -0.081 ----- 0.742 -1.255 0.373 RESID 4 (Y): 5.146 -0.345 ----- -0.089 0.345 0.806 RESID 5 (L): 0.619 -0.458 ----- -0.833 0.226 -1.823 RESID 6 (F): 3.781 -0.877 ----- 1.268 -2.669 0.337 RESID 7 (G): 3.286 ----- ----- -0.209 ----- 1.335 RESID 8 (G): 3.926 ----- ----- 1.598 ----- 0.899 RESID 9 (C): -3.197 -0.321 ----- -2.687 15.422 0.044 RESID 10 (S): -1.449 -0.035 ----- -0.207 -0.069 0.433 RESID 11 (S): -0.615 -0.116 ----- 0.054 -0.442 0.458 RESID 12 (T): 9.224 -0.306 ----- 2.587 0.694 0.730 RESID 13 (S): 4.479 -0.241 ----- 0.769 0.149 0.508 RESID 14 (D): -2.253 -0.287 ----- -1.448 -3.937 0.822 RESID 15 (C): -1.330 0.806 ----- -6.633 15.182 0.412 RESID 16 (C): -2.862 0.181 ----- -4.984 11.408 0.390 RESID 17 (K): -2.768 -0.350 ----- 3.346 1.459 -0.218 RESID 18 (H): 0.443 -0.009 ----- 1.532 -1.110 0.360 RESID 19 (L): 1.402 0.162 ----- 1.261 -1.074 0.351 RESID 20 (S): -2.321 0.301 ----- -0.370 1.530 0.737 RESID 21 (C): -2.099 0.277 ----- -5.701 15.338 -0.230 RESID 22 (R): 3.288 -0.387 ----- 0.499 -1.375 0.577 RESID 23 (S): 0.057 -0.005 ----- 0.857 0.728 -0.621 RESID 24 (D): -2.707 -0.055 ----- -1.492 -1.472 -0.824 RESID 25 (W): 1.977 -0.019 ----- -2.615 0.685 -0.052 RESID 26 (K): -1.967 -0.228 ----- -0.651 -1.426 -0.190 RESID 27 (Y): -1.718 0.536 ----- 0.412 0.595 -0.969 RESID 28 (C): -2.552 0.489 ----- -4.775 14.303 0.360 RESID 29 (A): 2.963 0.169 ----- 0.029 1.240 1.377 RESID 30 (W): -3.299 0.218 ----- ----- -0.510 -0.657 RESID 31 (D): 4.788 0.372 ----- 0.086 -1.527 -0.479 RESID 32 (G): 3.743 ----- ----- 0.832 ----- 0.140 RESID 33 (T): -2.480 0.307 ----- -1.617 0.784 -0.130 RESID 34 (F): -1.933 -0.060 ----- -0.486 0.082 -0.526 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 33 Average Difference: -0.372 +/- 3.153 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 36 Average Difference: -0.037 +/- 0.365 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: 2.387 ppm Count: 32 Average Difference: 0.671 +/- 2.327 ppm DATA CS_STAT_INFO CB RMS: 6.542 ppm Count: 30 Average Difference: -2.583 +/- 6.113 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 33 Average Difference: -0.150 +/- 0.675 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 122.354 -1.455 RESID 2 (C): HA 4.658 4.658 5.843 -1.185 RESID 2 (C): CA 54.925 54.925 57.608 -2.683 RESID 2 (C): CB 41.735 41.735 30.145 11.590 RESID 2 (C): H 8.654 8.654 8.698 -0.044 RESID 3 (R): N 120.390 120.390 119.960 0.430 RESID 3 (R): HA 4.429 4.429 4.661 -0.232 RESID 3 (R): CA 55.196 55.196 54.149 1.047 RESID 3 (R): CB 31.600 31.600 33.550 -1.950 RESID 3 (R): H 8.889 8.889 8.738 0.151 RESID 4 (Y): N 122.181 122.181 115.497 6.684 RESID 4 (Y): HA 4.250 4.250 4.618 -0.368 RESID 4 (Y): CA 55.999 55.999 56.102 -0.103 RESID 4 (Y): CB 39.026 39.026 38.468 0.558 RESID 4 (Y): H 8.224 8.224 7.490 0.734 RESID 5 (L): N 121.370 121.370 120.938 0.432 RESID 5 (L): HA 3.367 3.367 3.837 -0.470 RESID 5 (L): CA 56.665 56.665 57.134 -0.469 RESID 5 (L): CB 42.253 42.253 42.191 0.062 RESID 5 (L): H 6.651 6.651 8.484 -1.833 RESID 6 (F): N 117.688 117.688 113.847 3.841 RESID 6 (F): HA 3.768 3.768 4.636 -0.868 RESID 6 (F): CA 60.279 60.279 59.050 1.229 RESID 6 (F): CB 36.071 36.071 38.759 -2.688 RESID 6 (F): H 8.869 8.869 8.509 0.360 RESID 7 (G): N 110.878 110.878 107.541 3.337 RESID 7 (G): CA 45.380 45.380 45.427 -0.047 RESID 7 (G): H 9.113 9.113 7.729 1.384 RESID 8 (G): N 111.369 111.369 107.404 3.965 RESID 8 (G): CA 46.075 46.075 44.475 1.600 RESID 8 (G): H 8.729 8.729 7.692 1.037 RESID 9 (C): N 115.842 115.842 117.464 -1.622 RESID 9 (C): HA 4.948 4.948 4.942 0.006 RESID 9 (C): CA 53.667 53.667 56.709 -3.042 RESID 9 (C): CB 47.288 47.288 30.407 16.881 RESID 9 (C): H 7.894 7.894 8.113 -0.219 RESID 10 (S): N 113.651 113.651 116.301 -2.650 RESID 10 (S): HA 4.591 4.591 4.522 0.069 RESID 10 (S): CA 58.794 58.794 58.742 0.052 RESID 10 (S): CB 64.468 64.468 63.608 0.861 RESID 10 (S): H 8.986 8.986 8.688 0.298 RESID 11 (S): N 115.967 115.967 113.593 2.374 RESID 11 (S): HA 4.668 4.668 4.700 -0.032 RESID 11 (S): CA 56.868 56.868 56.457 0.411 RESID 11 (S): CB 65.742 65.742 64.827 0.915 RESID 11 (S): H 8.009 8.009 7.840 0.169 RESID 12 (T): N 123.963 123.963 117.482 6.481 RESID 12 (T): HA 3.808 3.808 4.105 -0.297 RESID 12 (T): CA 67.368 67.368 63.941 3.427 RESID 12 (T): CB 69.100 69.100 68.357 0.743 RESID 12 (T): H 9.412 9.412 8.675 0.737 RESID 13 (S): N 121.263 121.263 116.089 5.174 RESID 13 (S): HA 4.012 4.012 4.149 -0.138 RESID 13 (S): CA 60.968 60.968 60.379 0.589 RESID 13 (S): CB 62.880 62.880 62.757 0.123 RESID 13 (S): H 8.728 8.728 7.687 1.041 RESID 14 (D): N 118.050 118.050 121.068 -3.018 RESID 14 (D): HA 4.237 4.237 4.663 -0.426 RESID 14 (D): CA 54.990 54.990 56.157 -1.167 RESID 14 (D): CB 37.416 37.416 41.558 -4.142 RESID 14 (D): H 8.619 8.619 7.607 1.012 RESID 15 (C): N 117.779 117.779 119.060 -1.281 RESID 15 (C): HA 5.121 5.121 4.332 0.789 RESID 15 (C): CA 53.598 53.598 60.175 -6.577 RESID 15 (C): CB 40.960 40.960 25.859 15.101 RESID 15 (C): H 8.058 8.058 7.623 0.435 RESID 16 (C): N 120.718 120.718 123.257 -2.539 RESID 16 (C): HA 4.580 4.580 4.432 0.148 RESID 16 (C): CA 53.616 53.616 58.474 -4.858 RESID 16 (C): CB 39.385 39.385 27.854 11.531 RESID 16 (C): H 9.093 9.093 8.772 0.321 RESID 17 (K): N 117.710 117.710 121.366 -3.656 RESID 17 (K): HA 3.939 3.939 4.524 -0.585 RESID 17 (K): CA 58.078 58.078 55.442 2.636 RESID 17 (K): CB 32.479 32.479 31.872 0.607 RESID 17 (K): H 7.907 7.907 8.260 -0.353 RESID 18 (H): N 112.192 112.192 112.461 -0.269 RESID 18 (H): HA 4.200 4.200 4.229 -0.029 RESID 18 (H): CA 57.848 57.848 56.175 1.673 RESID 18 (H): CB 26.901 26.901 27.712 -0.811 RESID 18 (H): H 8.578 8.578 8.078 0.500 RESID 19 (L): N 118.755 118.755 117.293 1.462 RESID 19 (L): HA 5.056 5.056 4.939 0.117 RESID 19 (L): CA 54.039 54.039 52.979 1.060 RESID 19 (L): CB 44.366 44.366 45.582 -1.216 RESID 19 (L): H 7.894 7.894 7.588 0.306 RESID 20 (S): N 113.497 113.497 115.502 -2.005 RESID 20 (S): HA 4.848 4.848 4.564 0.284 RESID 20 (S): CA 56.143 56.143 57.306 -1.163 RESID 20 (S): CB 65.870 65.870 65.012 0.858 RESID 20 (S): H 9.339 9.339 8.494 0.845 RESID 21 (C): N 123.504 123.504 125.962 -2.458 RESID 21 (C): HA 4.638 4.638 4.245 0.393 RESID 21 (C): CA 53.379 53.379 58.932 -5.553 RESID 21 (C): CB 41.159 41.159 26.023 15.136 RESID 21 (C): H 8.700 8.700 8.940 -0.240 RESID 22 (R): N 131.352 131.352 128.485 2.867 RESID 22 (R): HA 4.184 4.184 4.527 -0.343 RESID 22 (R): CA 56.079 56.079 55.568 0.511 RESID 22 (R): CB 30.375 30.375 31.567 -1.192 RESID 22 (R): H 8.425 8.425 8.151 0.274 RESID 23 (S): N 116.579 116.579 117.648 -1.069 RESID 23 (S): HA 4.259 4.259 4.298 -0.039 RESID 23 (S): CA 60.879 60.879 59.903 0.976 RESID 23 (S): CB 63.926 63.926 62.962 0.963 RESID 23 (S): H 8.191 8.191 8.774 -0.583 RESID 24 (D): N 118.399 118.399 121.551 -3.152 RESID 24 (D): HA 4.591 4.591 4.556 0.035 RESID 24 (D): CA 55.687 55.687 56.731 -1.044 RESID 24 (D): CB 39.538 39.538 40.780 -1.242 RESID 24 (D): H 7.746 7.746 8.473 -0.727 RESID 25 (W): N 120.253 120.253 118.948 1.305 RESID 25 (W): HA 4.671 4.671 4.690 -0.019 RESID 25 (W): CA 54.658 54.658 57.509 -2.851 RESID 25 (W): CB 31.044 31.044 30.203 0.841 RESID 25 (W): H 7.962 7.962 8.113 -0.151 RESID 26 (K): N 114.205 114.205 116.245 -2.040 RESID 26 (K): HA 3.910 3.910 4.138 -0.228 RESID 26 (K): CA 56.647 56.647 57.258 -0.611 RESID 26 (K): CB 27.985 27.985 29.376 -1.391 RESID 26 (K): H 8.161 8.161 8.365 -0.204 RESID 27 (Y): N 111.730 111.730 113.810 -2.080 RESID 27 (Y): HA 5.522 5.522 5.030 0.492 RESID 27 (Y): CA 55.854 55.854 55.730 0.124 RESID 27 (Y): CB 41.270 41.270 40.696 0.574 RESID 27 (Y): H 6.879 6.879 7.915 -1.036 RESID 28 (C): N 119.698 119.698 121.441 -1.743 RESID 28 (C): HA 4.863 4.863 4.304 0.559 RESID 28 (C): CA 55.737 55.737 60.358 -4.621 RESID 28 (C): CB 41.013 41.013 26.977 14.036 RESID 28 (C): H 8.916 8.916 8.512 0.404 RESID 29 (A): N 128.521 128.521 125.303 3.218 RESID 29 (A): HA 4.644 4.644 4.514 0.130 RESID 29 (A): CA 50.518 50.518 50.684 -0.166 RESID 29 (A): CB 23.048 23.048 21.855 1.192 RESID 29 (A): H 9.484 9.484 8.038 1.446 RESID 30 (W): N 120.346 120.346 122.550 -2.204 RESID 30 (W): HA 4.746 4.746 4.516 0.230 RESID 30 (W): CB 29.998 29.998 30.340 -0.343 RESID 30 (W): H 7.950 7.950 8.644 -0.694 RESID 31 (D): N 123.675 123.675 116.732 6.943 RESID 31 (D): HA 4.642 4.642 4.196 0.446 RESID 31 (D): CA 55.142 55.142 54.616 0.526 RESID 31 (D): CB 38.948 38.948 38.330 0.618 RESID 31 (D): H 8.669 8.669 9.284 -0.615 RESID 32 (G): N 109.050 109.050 107.007 2.043 RESID 32 (G): CA 45.546 45.546 45.600 -0.054 RESID 32 (G): H 7.944 7.944 8.015 -0.071 RESID 33 (T): N 112.503 112.503 118.734 -6.231 RESID 33 (T): HA 4.316 4.316 4.243 0.073 RESID 33 (T): CA 62.025 62.025 63.208 -1.183 RESID 33 (T): CB 69.946 69.946 69.287 0.659 RESID 33 (T): H 7.944 7.944 7.910 0.034 RESID 34 (F): N 121.576 121.576 124.734 -3.158 RESID 34 (F): HA 4.624 4.624 4.684 -0.060 RESID 34 (F): CA 57.395 57.395 57.033 0.362 RESID 34 (F): CB 40.002 40.002 40.497 -0.495 RESID 34 (F): H 8.067 8.067 8.397 -0.330 N HA C CA CB H RESID 3 (R): 0.430 -0.232 ----- 1.047 -1.950 0.151 RESID 4 (Y): 6.684 -0.368 ----- -0.103 0.558 0.734 RESID 5 (L): 0.432 -0.470 ----- -0.469 0.062 -1.833 RESID 6 (F): 3.841 -0.868 ----- 1.229 -2.688 0.360 RESID 7 (G): 3.337 ----- ----- -0.047 ----- 1.384 RESID 8 (G): 3.965 ----- ----- 1.600 ----- 1.037 RESID 9 (C): -1.622 0.006 ----- -3.042 16.881 -0.219 RESID 10 (S): -2.650 0.069 ----- 0.052 0.861 0.298 RESID 11 (S): 2.374 -0.032 ----- 0.411 0.915 0.169 RESID 12 (T): 6.481 -0.297 ----- 3.427 0.743 0.737 RESID 13 (S): 5.174 -0.138 ----- 0.589 0.123 1.041 RESID 14 (D): -3.018 -0.426 ----- -1.167 -4.142 1.012 RESID 15 (C): -1.281 0.789 ----- -6.577 15.101 0.435 RESID 16 (C): -2.539 0.148 ----- -4.858 11.531 0.321 RESID 17 (K): -3.656 -0.585 ----- 2.636 0.607 -0.353 RESID 18 (H): -0.269 -0.029 ----- 1.673 -0.811 0.500 RESID 19 (L): 1.462 0.117 ----- 1.060 -1.216 0.306 RESID 20 (S): -2.005 0.284 ----- -1.163 0.858 0.845 RESID 21 (C): -2.458 0.393 ----- -5.553 15.136 -0.240 RESID 22 (R): 2.867 -0.343 ----- 0.511 -1.192 0.274 RESID 23 (S): -1.069 -0.039 ----- 0.976 0.963 -0.583 RESID 24 (D): -3.152 0.035 ----- -1.044 -1.242 -0.727 RESID 25 (W): 1.305 -0.019 ----- -2.851 0.841 -0.151 RESID 26 (K): -2.040 -0.228 ----- -0.611 -1.391 -0.204 RESID 27 (Y): -2.080 0.492 ----- 0.124 0.574 -1.036 RESID 28 (C): -1.743 0.559 ----- -4.621 14.036 0.404 RESID 29 (A): 3.218 0.130 ----- -0.166 1.192 1.446 RESID 30 (W): -2.204 0.230 ----- ----- -0.343 -0.694 RESID 31 (D): 6.943 0.446 ----- 0.526 0.618 -0.615 RESID 32 (G): 2.043 ----- ----- -0.054 ----- -0.071 RESID 33 (T): -6.231 0.073 ----- -1.183 0.659 0.034 RESID 34 (F): -3.158 -0.060 ----- 0.362 -0.495 -0.330 DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 33 Average Difference: -0.240 +/- 3.367 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 36 Average Difference: -0.020 +/- 0.430 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: 2.368 ppm Count: 32 Average Difference: 0.624 +/- 2.321 ppm DATA CS_STAT_INFO CB RMS: 6.454 ppm Count: 30 Average Difference: -2.613 +/- 6.003 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 33 Average Difference: -0.133 +/- 0.710 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 117.932 2.967 RESID 2 (C): HA 4.658 4.658 5.571 -0.913 RESID 2 (C): CA 54.925 54.925 57.594 -2.669 RESID 2 (C): CB 41.735 41.735 30.499 11.236 RESID 2 (C): H 8.654 8.654 8.297 0.357 RESID 3 (R): N 120.390 120.390 120.248 0.142 RESID 3 (R): HA 4.429 4.429 4.618 -0.189 RESID 3 (R): CA 55.196 55.196 54.303 0.892 RESID 3 (R): CB 31.600 31.600 33.341 -1.741 RESID 3 (R): H 8.889 8.889 8.690 0.199 RESID 4 (Y): N 122.181 122.181 115.519 6.662 RESID 4 (Y): HA 4.250 4.250 4.527 -0.277 RESID 4 (Y): CA 55.999 55.999 56.009 -0.010 RESID 4 (Y): CB 39.026 39.026 38.379 0.647 RESID 4 (Y): H 8.224 8.224 7.442 0.782 RESID 5 (L): N 121.370 121.370 120.805 0.565 RESID 5 (L): HA 3.367 3.367 3.717 -0.350 RESID 5 (L): CA 56.665 56.665 56.972 -0.307 RESID 5 (L): CB 42.253 42.253 41.811 0.442 RESID 5 (L): H 6.651 6.651 8.263 -1.612 RESID 6 (F): N 117.688 117.688 113.161 4.527 RESID 6 (F): HA 3.768 3.768 4.679 -0.911 RESID 6 (F): CA 60.279 60.279 58.382 1.897 RESID 6 (F): CB 36.071 36.071 38.289 -2.218 RESID 6 (F): H 8.869 8.869 7.871 0.998 RESID 7 (G): N 110.878 110.878 107.641 3.237 RESID 7 (G): CA 45.380 45.380 45.343 0.037 RESID 7 (G): H 9.113 9.113 7.710 1.403 RESID 8 (G): N 111.369 111.369 107.388 3.981 RESID 8 (G): CA 46.075 46.075 44.492 1.583 RESID 8 (G): H 8.729 8.729 7.666 1.063 RESID 9 (C): N 115.842 115.842 117.980 -2.138 RESID 9 (C): HA 4.948 4.948 4.835 0.113 RESID 9 (C): CA 53.667 53.667 56.735 -3.068 RESID 9 (C): CB 47.288 47.288 30.825 16.463 RESID 9 (C): H 7.894 7.894 8.152 -0.258 RESID 10 (S): N 113.651 113.651 115.565 -1.914 RESID 10 (S): HA 4.591 4.591 4.644 -0.053 RESID 10 (S): CA 58.794 58.794 59.150 -0.356 RESID 10 (S): CB 64.468 64.468 64.135 0.333 RESID 10 (S): H 8.986 8.986 8.637 0.349 RESID 11 (S): N 115.967 115.967 115.189 0.778 RESID 11 (S): HA 4.668 4.668 4.789 -0.121 RESID 11 (S): CA 56.868 56.868 57.350 -0.482 RESID 11 (S): CB 65.742 65.742 65.784 -0.042 RESID 11 (S): H 8.009 8.009 7.493 0.516 RESID 12 (T): N 123.963 123.963 114.846 9.117 RESID 12 (T): HA 3.808 3.808 4.116 -0.308 RESID 12 (T): CA 67.368 67.368 64.215 3.153 RESID 12 (T): CB 69.100 69.100 68.622 0.478 RESID 12 (T): H 9.412 9.412 8.662 0.750 RESID 13 (S): N 121.263 121.263 115.772 5.491 RESID 13 (S): HA 4.012 4.012 4.201 -0.189 RESID 13 (S): CA 60.968 60.968 60.196 0.772 RESID 13 (S): CB 62.880 62.880 62.589 0.291 RESID 13 (S): H 8.728 8.728 8.316 0.412 RESID 14 (D): N 118.050 118.050 120.742 -2.692 RESID 14 (D): HA 4.237 4.237 4.564 -0.327 RESID 14 (D): CA 54.990 54.990 57.211 -2.221 RESID 14 (D): CB 37.416 37.416 41.301 -3.885 RESID 14 (D): H 8.619 8.619 7.594 1.025 RESID 15 (C): N 117.779 117.779 118.862 -1.083 RESID 15 (C): HA 5.121 5.121 4.345 0.776 RESID 15 (C): CA 53.598 53.598 60.297 -6.699 RESID 15 (C): CB 40.960 40.960 25.816 15.144 RESID 15 (C): H 8.058 8.058 7.529 0.529 RESID 16 (C): N 120.718 120.718 123.251 -2.533 RESID 16 (C): HA 4.580 4.580 4.452 0.128 RESID 16 (C): CA 53.616 53.616 58.465 -4.849 RESID 16 (C): CB 39.385 39.385 27.817 11.568 RESID 16 (C): H 9.093 9.093 8.728 0.365 RESID 17 (K): N 117.710 117.710 121.150 -3.440 RESID 17 (K): HA 3.939 3.939 4.159 -0.220 RESID 17 (K): CA 58.078 58.078 55.098 2.980 RESID 17 (K): CB 32.479 32.479 31.459 1.020 RESID 17 (K): H 7.907 7.907 8.131 -0.224 RESID 18 (H): N 112.192 112.192 112.358 -0.166 RESID 18 (H): HA 4.200 4.200 4.167 0.033 RESID 18 (H): CA 57.848 57.848 56.359 1.489 RESID 18 (H): CB 26.901 26.901 27.599 -0.698 RESID 18 (H): H 8.578 8.578 8.031 0.547 RESID 19 (L): N 118.755 118.755 117.321 1.434 RESID 19 (L): HA 5.056 5.056 4.880 0.176 RESID 19 (L): CA 54.039 54.039 52.936 1.103 RESID 19 (L): CB 44.366 44.366 45.687 -1.321 RESID 19 (L): H 7.894 7.894 7.546 0.348 RESID 20 (S): N 113.497 113.497 115.330 -1.833 RESID 20 (S): HA 4.848 4.848 4.596 0.252 RESID 20 (S): CA 56.143 56.143 56.901 -0.758 RESID 20 (S): CB 65.870 65.870 64.745 1.125 RESID 20 (S): H 9.339 9.339 8.491 0.848 RESID 21 (C): N 123.504 123.504 125.425 -1.921 RESID 21 (C): HA 4.638 4.638 4.207 0.431 RESID 21 (C): CA 53.379 53.379 58.843 -5.464 RESID 21 (C): CB 41.159 41.159 26.061 15.098 RESID 21 (C): H 8.700 8.700 8.874 -0.174 RESID 22 (R): N 131.352 131.352 128.080 3.272 RESID 22 (R): HA 4.184 4.184 4.404 -0.220 RESID 22 (R): CA 56.079 56.079 55.811 0.268 RESID 22 (R): CB 30.375 30.375 31.122 -0.747 RESID 22 (R): H 8.425 8.425 8.203 0.222 RESID 23 (S): N 116.579 116.579 116.180 0.399 RESID 23 (S): HA 4.259 4.259 4.287 -0.028 RESID 23 (S): CA 60.879 60.879 60.322 0.557 RESID 23 (S): CB 63.926 63.926 63.170 0.756 RESID 23 (S): H 8.191 8.191 8.764 -0.573 RESID 24 (D): N 118.399 118.399 120.992 -2.593 RESID 24 (D): HA 4.591 4.591 4.600 -0.009 RESID 24 (D): CA 55.687 55.687 56.491 -0.804 RESID 24 (D): CB 39.538 39.538 41.014 -1.476 RESID 24 (D): H 7.746 7.746 8.403 -0.657 RESID 25 (W): N 120.253 120.253 119.307 0.946 RESID 25 (W): HA 4.671 4.671 4.737 -0.066 RESID 25 (W): CA 54.658 54.658 57.618 -2.960 RESID 25 (W): CB 31.044 31.044 30.158 0.886 RESID 25 (W): H 7.962 7.962 8.145 -0.183 RESID 26 (K): N 114.205 114.205 116.203 -1.998 RESID 26 (K): HA 3.910 3.910 4.146 -0.236 RESID 26 (K): CA 56.647 56.647 57.270 -0.623 RESID 26 (K): CB 27.985 27.985 29.350 -1.365 RESID 26 (K): H 8.161 8.161 8.376 -0.215 RESID 27 (Y): N 111.730 111.730 113.795 -2.065 RESID 27 (Y): HA 5.522 5.522 5.049 0.473 RESID 27 (Y): CA 55.854 55.854 55.812 0.042 RESID 27 (Y): CB 41.270 41.270 40.754 0.516 RESID 27 (Y): H 6.879 6.879 7.952 -1.073 RESID 28 (C): N 119.698 119.698 121.116 -1.418 RESID 28 (C): HA 4.863 4.863 4.293 0.570 RESID 28 (C): CA 55.737 55.737 60.291 -4.554 RESID 28 (C): CB 41.013 41.013 27.076 13.937 RESID 28 (C): H 8.916 8.916 8.495 0.421 RESID 29 (A): N 128.521 128.521 124.879 3.642 RESID 29 (A): HA 4.644 4.644 4.429 0.215 RESID 29 (A): CA 50.518 50.518 50.760 -0.242 RESID 29 (A): CB 23.048 23.048 21.784 1.264 RESID 29 (A): H 9.484 9.484 7.996 1.488 RESID 30 (W): N 120.346 120.346 122.927 -2.581 RESID 30 (W): HA 4.746 4.746 4.476 0.270 RESID 30 (W): CB 29.998 29.998 30.242 -0.244 RESID 30 (W): H 7.950 7.950 8.408 -0.458 RESID 31 (D): N 123.675 123.675 119.018 4.657 RESID 31 (D): HA 4.642 4.642 4.229 0.413 RESID 31 (D): CA 55.142 55.142 54.599 0.543 RESID 31 (D): CB 38.948 38.948 39.962 -1.014 RESID 31 (D): H 8.669 8.669 9.223 -0.554 RESID 32 (G): N 109.050 109.050 105.180 3.870 RESID 32 (G): CA 45.546 45.546 44.720 0.826 RESID 32 (G): H 7.944 7.944 7.798 0.146 RESID 33 (T): N 112.503 112.503 112.539 -0.036 RESID 33 (T): HA 4.316 4.316 3.966 0.350 RESID 33 (T): CA 62.025 62.025 62.413 -0.388 RESID 33 (T): CB 69.946 69.946 69.198 0.748 RESID 33 (T): H 7.944 7.944 7.924 0.020 RESID 34 (F): N 121.576 121.576 122.927 -1.351 RESID 34 (F): HA 4.624 4.624 4.788 -0.164 RESID 34 (F): CA 57.395 57.395 57.815 -0.420 RESID 34 (F): CB 40.002 40.002 40.195 -0.193 RESID 34 (F): H 8.067 8.067 8.333 -0.266 N HA C CA CB H RESID 3 (R): 0.142 -0.189 ----- 0.892 -1.741 0.199 RESID 4 (Y): 6.662 -0.277 ----- -0.010 0.647 0.782 RESID 5 (L): 0.565 -0.350 ----- -0.307 0.442 -1.612 RESID 6 (F): 4.527 -0.911 ----- 1.897 -2.218 0.998 RESID 7 (G): 3.237 ----- ----- 0.037 ----- 1.403 RESID 8 (G): 3.981 ----- ----- 1.583 ----- 1.063 RESID 9 (C): -2.138 0.113 ----- -3.068 16.463 -0.258 RESID 10 (S): -1.914 -0.053 ----- -0.356 0.333 0.349 RESID 11 (S): 0.778 -0.121 ----- -0.482 -0.042 0.516 RESID 12 (T): 9.117 -0.308 ----- 3.153 0.478 0.750 RESID 13 (S): 5.491 -0.189 ----- 0.772 0.291 0.412 RESID 14 (D): -2.692 -0.327 ----- -2.221 -3.885 1.025 RESID 15 (C): -1.083 0.776 ----- -6.699 15.144 0.529 RESID 16 (C): -2.533 0.128 ----- -4.849 11.568 0.365 RESID 17 (K): -3.440 -0.220 ----- 2.980 1.020 -0.224 RESID 18 (H): -0.166 0.033 ----- 1.489 -0.698 0.547 RESID 19 (L): 1.434 0.176 ----- 1.103 -1.321 0.348 RESID 20 (S): -1.833 0.252 ----- -0.758 1.125 0.848 RESID 21 (C): -1.921 0.431 ----- -5.464 15.098 -0.174 RESID 22 (R): 3.272 -0.220 ----- 0.268 -0.747 0.222 RESID 23 (S): 0.399 -0.028 ----- 0.557 0.756 -0.573 RESID 24 (D): -2.593 -0.009 ----- -0.804 -1.476 -0.657 RESID 25 (W): 0.946 -0.066 ----- -2.960 0.886 -0.183 RESID 26 (K): -1.998 -0.236 ----- -0.623 -1.365 -0.215 RESID 27 (Y): -2.065 0.473 ----- 0.042 0.516 -1.073 RESID 28 (C): -1.418 0.570 ----- -4.554 13.937 0.421 RESID 29 (A): 3.642 0.215 ----- -0.242 1.264 1.488 RESID 30 (W): -2.581 0.270 ----- ----- -0.244 -0.458 RESID 31 (D): 4.657 0.413 ----- 0.543 -1.014 -0.554 RESID 32 (G): 3.870 ----- ----- 0.826 ----- 0.146 RESID 33 (T): -0.036 0.350 ----- -0.388 0.748 0.020 RESID 34 (F): -1.351 -0.164 ----- -0.420 -0.193 -0.266 DATA CS_STAT_INFO N RMS: 3.235 ppm Count: 33 Average Difference: -0.786 +/- 3.187 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 36 Average Difference: -0.046 +/- 0.392 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: 2.390 ppm Count: 32 Average Difference: 0.648 +/- 2.337 ppm DATA CS_STAT_INFO CB RMS: 6.379 ppm Count: 30 Average Difference: -2.567 +/- 5.940 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 33 Average Difference: -0.198 +/- 0.687 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 118.692 2.207 RESID 2 (C): HA 4.658 4.658 5.183 -0.525 RESID 2 (C): CA 54.925 54.925 57.425 -2.500 RESID 2 (C): CB 41.735 41.735 28.744 12.991 RESID 2 (C): H 8.654 8.654 8.139 0.515 RESID 3 (R): N 120.390 120.390 119.812 0.578 RESID 3 (R): HA 4.429 4.429 4.563 -0.134 RESID 3 (R): CA 55.196 55.196 54.411 0.785 RESID 3 (R): CB 31.600 31.600 33.045 -1.445 RESID 3 (R): H 8.889 8.889 8.626 0.263 RESID 4 (Y): N 122.181 122.181 117.073 5.108 RESID 4 (Y): HA 4.250 4.250 4.527 -0.277 RESID 4 (Y): CA 55.999 55.999 56.008 -0.008 RESID 4 (Y): CB 39.026 39.026 38.609 0.417 RESID 4 (Y): H 8.224 8.224 7.383 0.841 RESID 5 (L): N 121.370 121.370 120.582 0.788 RESID 5 (L): HA 3.367 3.367 3.707 -0.340 RESID 5 (L): CA 56.665 56.665 57.269 -0.604 RESID 5 (L): CB 42.253 42.253 41.675 0.578 RESID 5 (L): H 6.651 6.651 8.272 -1.621 RESID 6 (F): N 117.688 117.688 113.549 4.139 RESID 6 (F): HA 3.768 3.768 4.678 -0.910 RESID 6 (F): CA 60.279 60.279 58.543 1.736 RESID 6 (F): CB 36.071 36.071 38.461 -2.389 RESID 6 (F): H 8.869 8.869 7.968 0.901 RESID 7 (G): N 110.878 110.878 107.679 3.199 RESID 7 (G): CA 45.380 45.380 45.593 -0.213 RESID 7 (G): H 9.113 9.113 7.767 1.346 RESID 8 (G): N 111.369 111.369 107.212 4.157 RESID 8 (G): CA 46.075 46.075 44.501 1.574 RESID 8 (G): H 8.729 8.729 7.860 0.869 RESID 9 (C): N 115.842 115.842 118.925 -3.083 RESID 9 (C): HA 4.948 4.948 5.283 -0.335 RESID 9 (C): CA 53.667 53.667 56.288 -2.621 RESID 9 (C): CB 47.288 47.288 31.922 15.367 RESID 9 (C): H 7.894 7.894 7.744 0.150 RESID 10 (S): N 113.651 113.651 114.641 -0.990 RESID 10 (S): HA 4.591 4.591 4.555 0.036 RESID 10 (S): CA 58.794 58.794 59.052 -0.258 RESID 10 (S): CB 64.468 64.468 64.473 -0.005 RESID 10 (S): H 8.986 8.986 8.487 0.499 RESID 11 (S): N 115.967 115.967 115.690 0.277 RESID 11 (S): HA 4.668 4.668 4.775 -0.107 RESID 11 (S): CA 56.868 56.868 56.687 0.181 RESID 11 (S): CB 65.742 65.742 65.541 0.201 RESID 11 (S): H 8.009 8.009 7.432 0.577 RESID 12 (T): N 123.963 123.963 116.507 7.456 RESID 12 (T): HA 3.808 3.808 4.148 -0.340 RESID 12 (T): CA 67.368 67.368 64.090 3.278 RESID 12 (T): CB 69.100 69.100 68.350 0.750 RESID 12 (T): H 9.412 9.412 8.678 0.734 RESID 13 (S): N 121.263 121.263 116.527 4.736 RESID 13 (S): HA 4.012 4.012 4.205 -0.193 RESID 13 (S): CA 60.968 60.968 60.739 0.229 RESID 13 (S): CB 62.880 62.880 62.947 -0.067 RESID 13 (S): H 8.728 8.728 7.687 1.041 RESID 14 (D): N 118.050 118.050 120.189 -2.139 RESID 14 (D): HA 4.237 4.237 4.533 -0.296 RESID 14 (D): CA 54.990 54.990 56.305 -1.315 RESID 14 (D): CB 37.416 37.416 41.403 -3.986 RESID 14 (D): H 8.619 8.619 7.746 0.873 RESID 15 (C): N 117.779 117.779 119.372 -1.593 RESID 15 (C): HA 5.121 5.121 4.278 0.843 RESID 15 (C): CA 53.598 53.598 60.304 -6.706 RESID 15 (C): CB 40.960 40.960 25.775 15.185 RESID 15 (C): H 8.058 8.058 7.640 0.418 RESID 16 (C): N 120.718 120.718 123.465 -2.747 RESID 16 (C): HA 4.580 4.580 4.415 0.165 RESID 16 (C): CA 53.616 53.616 58.594 -4.978 RESID 16 (C): CB 39.385 39.385 27.968 11.417 RESID 16 (C): H 9.093 9.093 8.724 0.369 RESID 17 (K): N 117.710 117.710 120.793 -3.083 RESID 17 (K): HA 3.939 3.939 4.185 -0.246 RESID 17 (K): CA 58.078 58.078 55.265 2.813 RESID 17 (K): CB 32.479 32.479 31.497 0.982 RESID 17 (K): H 7.907 7.907 8.125 -0.218 RESID 18 (H): N 112.192 112.192 112.091 0.101 RESID 18 (H): HA 4.200 4.200 4.162 0.038 RESID 18 (H): CA 57.848 57.848 56.322 1.526 RESID 18 (H): CB 26.901 26.901 27.407 -0.506 RESID 18 (H): H 8.578 8.578 8.005 0.573 RESID 19 (L): N 118.755 118.755 117.354 1.401 RESID 19 (L): HA 5.056 5.056 4.845 0.211 RESID 19 (L): CA 54.039 54.039 53.066 0.974 RESID 19 (L): CB 44.366 44.366 44.994 -0.628 RESID 19 (L): H 7.894 7.894 7.537 0.357 RESID 20 (S): N 113.497 113.497 115.229 -1.732 RESID 20 (S): HA 4.848 4.848 4.557 0.291 RESID 20 (S): CA 56.143 56.143 57.275 -1.132 RESID 20 (S): CB 65.870 65.870 64.586 1.284 RESID 20 (S): H 9.339 9.339 8.471 0.868 RESID 21 (C): N 123.504 123.504 126.283 -2.779 RESID 21 (C): HA 4.638 4.638 4.353 0.285 RESID 21 (C): CA 53.379 53.379 58.943 -5.564 RESID 21 (C): CB 41.159 41.159 26.133 15.026 RESID 21 (C): H 8.700 8.700 8.911 -0.211 RESID 22 (R): N 131.352 131.352 128.656 2.696 RESID 22 (R): HA 4.184 4.184 4.575 -0.391 RESID 22 (R): CA 56.079 56.079 55.516 0.563 RESID 22 (R): CB 30.375 30.375 31.822 -1.447 RESID 22 (R): H 8.425 8.425 7.861 0.564 RESID 23 (S): N 116.579 116.579 118.357 -1.778 RESID 23 (S): HA 4.259 4.259 4.324 -0.065 RESID 23 (S): CA 60.879 60.879 60.131 0.748 RESID 23 (S): CB 63.926 63.926 62.861 1.065 RESID 23 (S): H 8.191 8.191 8.794 -0.603 RESID 24 (D): N 118.399 118.399 122.044 -3.645 RESID 24 (D): HA 4.591 4.591 4.588 0.003 RESID 24 (D): CA 55.687 55.687 56.639 -0.952 RESID 24 (D): CB 39.538 39.538 40.544 -1.006 RESID 24 (D): H 7.746 7.746 8.574 -0.828 RESID 25 (W): N 120.253 120.253 118.525 1.728 RESID 25 (W): HA 4.671 4.671 4.709 -0.038 RESID 25 (W): CA 54.658 54.658 57.260 -2.602 RESID 25 (W): CB 31.044 31.044 30.659 0.385 RESID 25 (W): H 7.962 7.962 8.048 -0.086 RESID 26 (K): N 114.205 114.205 116.204 -1.999 RESID 26 (K): HA 3.910 3.910 4.153 -0.243 RESID 26 (K): CA 56.647 56.647 57.323 -0.676 RESID 26 (K): CB 27.985 27.985 29.456 -1.471 RESID 26 (K): H 8.161 8.161 8.371 -0.210 RESID 27 (Y): N 111.730 111.730 113.265 -1.535 RESID 27 (Y): HA 5.522 5.522 5.003 0.519 RESID 27 (Y): CA 55.854 55.854 55.293 0.561 RESID 27 (Y): CB 41.270 41.270 40.730 0.540 RESID 27 (Y): H 6.879 6.879 7.854 -0.975 RESID 28 (C): N 119.698 119.698 122.395 -2.697 RESID 28 (C): HA 4.863 4.863 4.351 0.512 RESID 28 (C): CA 55.737 55.737 60.515 -4.778 RESID 28 (C): CB 41.013 41.013 26.655 14.358 RESID 28 (C): H 8.916 8.916 8.572 0.344 RESID 29 (A): N 128.521 128.521 125.603 2.918 RESID 29 (A): HA 4.644 4.644 4.444 0.200 RESID 29 (A): CA 50.518 50.518 50.450 0.068 RESID 29 (A): CB 23.048 23.048 21.749 1.299 RESID 29 (A): H 9.484 9.484 8.081 1.403 RESID 30 (W): N 120.346 120.346 122.860 -2.514 RESID 30 (W): HA 4.746 4.746 4.449 0.297 RESID 30 (W): CB 29.998 29.998 30.297 -0.299 RESID 30 (W): H 7.950 7.950 8.425 -0.475 RESID 31 (D): N 123.675 123.675 116.740 6.935 RESID 31 (D): HA 4.642 4.642 4.212 0.430 RESID 31 (D): CA 55.142 55.142 54.695 0.447 RESID 31 (D): CB 38.948 38.948 38.606 0.342 RESID 31 (D): H 8.669 8.669 9.221 -0.552 RESID 32 (G): N 109.050 109.050 106.407 2.643 RESID 32 (G): CA 45.546 45.546 45.456 0.090 RESID 32 (G): H 7.944 7.944 8.007 -0.063 RESID 33 (T): N 112.503 112.503 115.562 -3.059 RESID 33 (T): HA 4.316 4.316 4.126 0.190 RESID 33 (T): CA 62.025 62.025 61.841 0.184 RESID 33 (T): CB 69.946 69.946 69.449 0.497 RESID 33 (T): H 7.944 7.944 7.997 -0.053 RESID 34 (F): N 121.576 121.576 125.883 -4.307 RESID 34 (F): HA 4.624 4.624 4.613 0.011 RESID 34 (F): CA 57.395 57.395 57.595 -0.200 RESID 34 (F): CB 40.002 40.002 38.547 1.455 RESID 34 (F): H 8.067 8.067 8.359 -0.292 N HA C CA CB H RESID 3 (R): 0.578 -0.134 ----- 0.785 -1.445 0.263 RESID 4 (Y): 5.108 -0.277 ----- -0.008 0.417 0.841 RESID 5 (L): 0.788 -0.340 ----- -0.604 0.578 -1.621 RESID 6 (F): 4.139 -0.910 ----- 1.736 -2.389 0.901 RESID 7 (G): 3.199 ----- ----- -0.213 ----- 1.346 RESID 8 (G): 4.157 ----- ----- 1.574 ----- 0.869 RESID 9 (C): -3.083 -0.335 ----- -2.621 15.367 0.150 RESID 10 (S): -0.990 0.036 ----- -0.258 -0.005 0.499 RESID 11 (S): 0.277 -0.107 ----- 0.181 0.201 0.577 RESID 12 (T): 7.456 -0.340 ----- 3.278 0.750 0.734 RESID 13 (S): 4.736 -0.193 ----- 0.229 -0.067 1.041 RESID 14 (D): -2.139 -0.296 ----- -1.315 -3.986 0.873 RESID 15 (C): -1.593 0.843 ----- -6.706 15.185 0.418 RESID 16 (C): -2.747 0.165 ----- -4.978 11.417 0.369 RESID 17 (K): -3.083 -0.246 ----- 2.813 0.982 -0.218 RESID 18 (H): 0.101 0.038 ----- 1.526 -0.506 0.573 RESID 19 (L): 1.401 0.211 ----- 0.974 -0.628 0.357 RESID 20 (S): -1.732 0.291 ----- -1.132 1.284 0.868 RESID 21 (C): -2.779 0.285 ----- -5.564 15.026 -0.211 RESID 22 (R): 2.696 -0.391 ----- 0.563 -1.447 0.564 RESID 23 (S): -1.778 -0.065 ----- 0.748 1.065 -0.603 RESID 24 (D): -3.645 0.003 ----- -0.952 -1.006 -0.828 RESID 25 (W): 1.728 -0.038 ----- -2.602 0.385 -0.086 RESID 26 (K): -1.999 -0.243 ----- -0.676 -1.471 -0.210 RESID 27 (Y): -1.535 0.519 ----- 0.561 0.540 -0.975 RESID 28 (C): -2.697 0.512 ----- -4.778 14.358 0.344 RESID 29 (A): 2.918 0.200 ----- 0.068 1.299 1.403 RESID 30 (W): -2.514 0.297 ----- ----- -0.299 -0.475 RESID 31 (D): 6.935 0.430 ----- 0.447 0.342 -0.552 RESID 32 (G): 2.643 ----- ----- 0.090 ----- -0.063 RESID 33 (T): -3.059 0.190 ----- 0.184 0.497 -0.053 RESID 34 (F): -4.307 0.011 ----- -0.200 1.455 -0.292 DATA CS_STAT_INFO N RMS: 3.211 ppm Count: 33 Average Difference: -0.345 +/- 3.241 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 36 Average Difference: -0.044 +/- 0.377 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: 2.358 ppm Count: 32 Average Difference: 0.605 +/- 2.315 ppm DATA CS_STAT_INFO CB RMS: 6.421 ppm Count: 30 Average Difference: -2.696 +/- 5.927 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 33 Average Difference: -0.222 +/- 0.687 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 119.663 1.236 RESID 2 (C): HA 4.658 4.658 5.604 -0.946 RESID 2 (C): CA 54.925 54.925 57.879 -2.954 RESID 2 (C): CB 41.735 41.735 29.747 11.988 RESID 2 (C): H 8.654 8.654 8.658 -0.004 RESID 3 (R): N 120.390 120.390 120.111 0.279 RESID 3 (R): HA 4.429 4.429 4.620 -0.191 RESID 3 (R): CA 55.196 55.196 54.308 0.888 RESID 3 (R): CB 31.600 31.600 33.356 -1.756 RESID 3 (R): H 8.889 8.889 8.697 0.192 RESID 4 (Y): N 122.181 122.181 115.586 6.595 RESID 4 (Y): HA 4.250 4.250 4.549 -0.299 RESID 4 (Y): CA 55.999 55.999 56.076 -0.077 RESID 4 (Y): CB 39.026 39.026 38.403 0.623 RESID 4 (Y): H 8.224 8.224 7.466 0.758 RESID 5 (L): N 121.370 121.370 120.794 0.576 RESID 5 (L): HA 3.367 3.367 3.782 -0.415 RESID 5 (L): CA 56.665 56.665 56.892 -0.227 RESID 5 (L): CB 42.253 42.253 41.816 0.437 RESID 5 (L): H 6.651 6.651 8.317 -1.666 RESID 6 (F): N 117.688 117.688 112.939 4.749 RESID 6 (F): HA 3.768 3.768 4.673 -0.905 RESID 6 (F): CA 60.279 60.279 58.622 1.657 RESID 6 (F): CB 36.071 36.071 38.482 -2.411 RESID 6 (F): H 8.869 8.869 7.999 0.870 RESID 7 (G): N 110.878 110.878 107.697 3.181 RESID 7 (G): CA 45.380 45.380 45.359 0.021 RESID 7 (G): H 9.113 9.113 7.734 1.379 RESID 8 (G): N 111.369 111.369 107.292 4.077 RESID 8 (G): CA 46.075 46.075 44.459 1.617 RESID 8 (G): H 8.729 8.729 7.717 1.012 RESID 9 (C): N 115.842 115.842 118.273 -2.431 RESID 9 (C): HA 4.948 4.948 4.827 0.121 RESID 9 (C): CA 53.667 53.667 57.463 -3.796 RESID 9 (C): CB 47.288 47.288 30.972 16.316 RESID 9 (C): H 7.894 7.894 8.051 -0.157 RESID 10 (S): N 113.651 113.651 116.306 -2.655 RESID 10 (S): HA 4.591 4.591 4.636 -0.045 RESID 10 (S): CA 58.794 58.794 58.971 -0.177 RESID 10 (S): CB 64.468 64.468 64.321 0.147 RESID 10 (S): H 8.986 8.986 8.581 0.405 RESID 11 (S): N 115.967 115.967 117.137 -1.170 RESID 11 (S): HA 4.668 4.668 4.820 -0.152 RESID 11 (S): CA 56.868 56.868 56.997 -0.129 RESID 11 (S): CB 65.742 65.742 66.084 -0.342 RESID 11 (S): H 8.009 8.009 7.634 0.375 RESID 12 (T): N 123.963 123.963 114.907 9.056 RESID 12 (T): HA 3.808 3.808 4.139 -0.331 RESID 12 (T): CA 67.368 67.368 64.248 3.120 RESID 12 (T): CB 69.100 69.100 68.692 0.408 RESID 12 (T): H 9.412 9.412 8.686 0.726 RESID 13 (S): N 121.263 121.263 115.856 5.407 RESID 13 (S): HA 4.012 4.012 4.193 -0.181 RESID 13 (S): CA 60.968 60.968 60.100 0.868 RESID 13 (S): CB 62.880 62.880 62.818 0.062 RESID 13 (S): H 8.728 8.728 8.258 0.470 RESID 14 (D): N 118.050 118.050 120.278 -2.228 RESID 14 (D): HA 4.237 4.237 4.543 -0.306 RESID 14 (D): CA 54.990 54.990 56.776 -1.786 RESID 14 (D): CB 37.416 37.416 41.505 -4.089 RESID 14 (D): H 8.619 8.619 7.606 1.013 RESID 15 (C): N 117.779 117.779 119.090 -1.311 RESID 15 (C): HA 5.121 5.121 4.344 0.777 RESID 15 (C): CA 53.598 53.598 60.164 -6.566 RESID 15 (C): CB 40.960 40.960 25.862 15.098 RESID 15 (C): H 8.058 8.058 7.634 0.424 RESID 16 (C): N 120.718 120.718 123.273 -2.555 RESID 16 (C): HA 4.580 4.580 4.481 0.099 RESID 16 (C): CA 53.616 53.616 58.516 -4.900 RESID 16 (C): CB 39.385 39.385 27.875 11.510 RESID 16 (C): H 9.093 9.093 8.767 0.326 RESID 17 (K): N 117.710 117.710 121.154 -3.444 RESID 17 (K): HA 3.939 3.939 4.169 -0.230 RESID 17 (K): CA 58.078 58.078 55.164 2.914 RESID 17 (K): CB 32.479 32.479 31.468 1.011 RESID 17 (K): H 7.907 7.907 8.155 -0.248 RESID 18 (H): N 112.192 112.192 112.257 -0.065 RESID 18 (H): HA 4.200 4.200 4.183 0.017 RESID 18 (H): CA 57.848 57.848 56.314 1.534 RESID 18 (H): CB 26.901 26.901 27.690 -0.789 RESID 18 (H): H 8.578 8.578 8.102 0.476 RESID 19 (L): N 118.755 118.755 117.195 1.560 RESID 19 (L): HA 5.056 5.056 4.935 0.121 RESID 19 (L): CA 54.039 54.039 52.937 1.102 RESID 19 (L): CB 44.366 44.366 45.440 -1.073 RESID 19 (L): H 7.894 7.894 7.533 0.361 RESID 20 (S): N 113.497 113.497 115.009 -1.512 RESID 20 (S): HA 4.848 4.848 4.630 0.218 RESID 20 (S): CA 56.143 56.143 57.078 -0.935 RESID 20 (S): CB 65.870 65.870 65.045 0.825 RESID 20 (S): H 9.339 9.339 8.494 0.845 RESID 21 (C): N 123.504 123.504 126.250 -2.746 RESID 21 (C): HA 4.638 4.638 4.282 0.356 RESID 21 (C): CA 53.379 53.379 58.869 -5.490 RESID 21 (C): CB 41.159 41.159 25.874 15.285 RESID 21 (C): H 8.700 8.700 8.913 -0.213 RESID 22 (R): N 131.352 131.352 128.134 3.218 RESID 22 (R): HA 4.184 4.184 4.470 -0.286 RESID 22 (R): CA 56.079 56.079 56.289 -0.211 RESID 22 (R): CB 30.375 30.375 31.442 -1.067 RESID 22 (R): H 8.425 8.425 7.862 0.563 RESID 23 (S): N 116.579 116.579 117.468 -0.889 RESID 23 (S): HA 4.259 4.259 4.329 -0.070 RESID 23 (S): CA 60.879 60.879 60.381 0.498 RESID 23 (S): CB 63.926 63.926 63.061 0.865 RESID 23 (S): H 8.191 8.191 8.736 -0.545 RESID 24 (D): N 118.399 118.399 121.958 -3.559 RESID 24 (D): HA 4.591 4.591 4.551 0.040 RESID 24 (D): CA 55.687 55.687 56.308 -0.621 RESID 24 (D): CB 39.538 39.538 40.654 -1.117 RESID 24 (D): H 7.746 7.746 8.368 -0.622 RESID 25 (W): N 120.253 120.253 118.818 1.435 RESID 25 (W): HA 4.671 4.671 4.727 -0.056 RESID 25 (W): CA 54.658 54.658 57.483 -2.825 RESID 25 (W): CB 31.044 31.044 30.215 0.830 RESID 25 (W): H 7.962 7.962 8.135 -0.173 RESID 26 (K): N 114.205 114.205 116.234 -2.029 RESID 26 (K): HA 3.910 3.910 4.138 -0.228 RESID 26 (K): CA 56.647 56.647 57.321 -0.674 RESID 26 (K): CB 27.985 27.985 29.358 -1.373 RESID 26 (K): H 8.161 8.161 8.361 -0.200 RESID 27 (Y): N 111.730 111.730 113.870 -2.140 RESID 27 (Y): HA 5.522 5.522 5.039 0.483 RESID 27 (Y): CA 55.854 55.854 55.678 0.176 RESID 27 (Y): CB 41.270 41.270 40.706 0.564 RESID 27 (Y): H 6.879 6.879 7.953 -1.074 RESID 28 (C): N 119.698 119.698 121.202 -1.504 RESID 28 (C): HA 4.863 4.863 4.260 0.603 RESID 28 (C): CA 55.737 55.737 60.363 -4.626 RESID 28 (C): CB 41.013 41.013 26.947 14.066 RESID 28 (C): H 8.916 8.916 8.489 0.427 RESID 29 (A): N 128.521 128.521 125.037 3.484 RESID 29 (A): HA 4.644 4.644 4.359 0.285 RESID 29 (A): CA 50.518 50.518 50.697 -0.179 RESID 29 (A): CB 23.048 23.048 21.775 1.273 RESID 29 (A): H 9.484 9.484 8.008 1.476 RESID 30 (W): N 120.346 120.346 123.218 -2.872 RESID 30 (W): HA 4.746 4.746 4.521 0.225 RESID 30 (W): CB 29.998 29.998 30.640 -0.642 RESID 30 (W): H 7.950 7.950 8.619 -0.669 RESID 31 (D): N 123.675 123.675 119.058 4.617 RESID 31 (D): HA 4.642 4.642 4.271 0.371 RESID 31 (D): CA 55.142 55.142 55.154 -0.012 RESID 31 (D): CB 38.948 38.948 39.935 -0.987 RESID 31 (D): H 8.669 8.669 9.087 -0.418 RESID 32 (G): N 109.050 109.050 107.219 1.831 RESID 32 (G): CA 45.546 45.546 45.321 0.225 RESID 32 (G): H 7.944 7.944 8.329 -0.385 RESID 33 (T): N 112.503 112.503 114.750 -2.247 RESID 33 (T): HA 4.316 4.316 4.280 0.036 RESID 33 (T): CA 62.025 62.025 61.788 0.237 RESID 33 (T): CB 69.946 69.946 69.361 0.585 RESID 33 (T): H 7.944 7.944 8.020 -0.076 RESID 34 (F): N 121.576 121.576 118.329 3.247 RESID 34 (F): HA 4.624 4.624 4.745 -0.121 RESID 34 (F): CA 57.395 57.395 57.420 -0.026 RESID 34 (F): CB 40.002 40.002 41.923 -1.921 RESID 34 (F): H 8.067 8.067 8.165 -0.098 N HA C CA CB H RESID 3 (R): 0.279 -0.191 ----- 0.888 -1.756 0.192 RESID 4 (Y): 6.595 -0.299 ----- -0.077 0.623 0.758 RESID 5 (L): 0.576 -0.415 ----- -0.227 0.437 -1.666 RESID 6 (F): 4.749 -0.905 ----- 1.657 -2.411 0.870 RESID 7 (G): 3.181 ----- ----- 0.021 ----- 1.379 RESID 8 (G): 4.077 ----- ----- 1.617 ----- 1.012 RESID 9 (C): -2.431 0.121 ----- -3.796 16.316 -0.157 RESID 10 (S): -2.655 -0.045 ----- -0.177 0.147 0.405 RESID 11 (S): -1.170 -0.152 ----- -0.129 -0.342 0.375 RESID 12 (T): 9.056 -0.331 ----- 3.120 0.408 0.726 RESID 13 (S): 5.407 -0.181 ----- 0.868 0.062 0.470 RESID 14 (D): -2.228 -0.306 ----- -1.786 -4.089 1.013 RESID 15 (C): -1.311 0.777 ----- -6.566 15.098 0.424 RESID 16 (C): -2.555 0.099 ----- -4.900 11.510 0.326 RESID 17 (K): -3.444 -0.230 ----- 2.914 1.011 -0.248 RESID 18 (H): -0.065 0.017 ----- 1.534 -0.789 0.476 RESID 19 (L): 1.560 0.121 ----- 1.102 -1.073 0.361 RESID 20 (S): -1.512 0.218 ----- -0.935 0.825 0.845 RESID 21 (C): -2.746 0.356 ----- -5.490 15.285 -0.213 RESID 22 (R): 3.218 -0.286 ----- -0.211 -1.067 0.563 RESID 23 (S): -0.889 -0.070 ----- 0.498 0.865 -0.545 RESID 24 (D): -3.559 0.040 ----- -0.621 -1.117 -0.622 RESID 25 (W): 1.435 -0.056 ----- -2.825 0.830 -0.173 RESID 26 (K): -2.029 -0.228 ----- -0.674 -1.373 -0.200 RESID 27 (Y): -2.140 0.483 ----- 0.176 0.564 -1.074 RESID 28 (C): -1.504 0.603 ----- -4.626 14.066 0.427 RESID 29 (A): 3.484 0.285 ----- -0.179 1.273 1.476 RESID 30 (W): -2.872 0.225 ----- ----- -0.642 -0.669 RESID 31 (D): 4.617 0.371 ----- -0.012 -0.987 -0.418 RESID 32 (G): 1.831 ----- ----- 0.225 ----- -0.385 RESID 33 (T): -2.247 0.036 ----- 0.237 0.585 -0.076 RESID 34 (F): 3.247 -0.121 ----- -0.026 -1.921 -0.098 DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 33 Average Difference: -0.582 +/- 3.278 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 36 Average Difference: -0.028 +/- 0.392 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: 2.398 ppm Count: 32 Average Difference: 0.667 +/- 2.340 ppm DATA CS_STAT_INFO CB RMS: 6.442 ppm Count: 30 Average Difference: -2.478 +/- 6.048 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 33 Average Difference: -0.168 +/- 0.686 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 120.828 0.071 RESID 2 (C): HA 4.658 4.658 5.713 -1.055 RESID 2 (C): CA 54.925 54.925 57.549 -2.624 RESID 2 (C): CB 41.735 41.735 30.331 11.404 RESID 2 (C): H 8.654 8.654 8.677 -0.023 RESID 3 (R): N 120.390 120.390 119.926 0.464 RESID 3 (R): HA 4.429 4.429 4.638 -0.209 RESID 3 (R): CA 55.196 55.196 54.272 0.924 RESID 3 (R): CB 31.600 31.600 33.320 -1.720 RESID 3 (R): H 8.889 8.889 8.687 0.202 RESID 4 (Y): N 122.181 122.181 117.199 4.982 RESID 4 (Y): HA 4.250 4.250 4.536 -0.286 RESID 4 (Y): CA 55.999 55.999 56.184 -0.185 RESID 4 (Y): CB 39.026 39.026 38.593 0.433 RESID 4 (Y): H 8.224 8.224 7.424 0.800 RESID 5 (L): N 121.370 121.370 120.610 0.760 RESID 5 (L): HA 3.367 3.367 3.704 -0.337 RESID 5 (L): CA 56.665 56.665 57.276 -0.611 RESID 5 (L): CB 42.253 42.253 41.700 0.553 RESID 5 (L): H 6.651 6.651 8.306 -1.655 RESID 6 (F): N 117.688 117.688 113.647 4.041 RESID 6 (F): HA 3.768 3.768 4.658 -0.890 RESID 6 (F): CA 60.279 60.279 58.825 1.454 RESID 6 (F): CB 36.071 36.071 38.563 -2.492 RESID 6 (F): H 8.869 8.869 8.098 0.771 RESID 7 (G): N 110.878 110.878 107.587 3.291 RESID 7 (G): CA 45.380 45.380 45.547 -0.167 RESID 7 (G): H 9.113 9.113 7.724 1.389 RESID 8 (G): N 111.369 111.369 107.960 3.409 RESID 8 (G): CA 46.075 46.075 44.522 1.553 RESID 8 (G): H 8.729 8.729 7.822 0.907 RESID 9 (C): N 115.842 115.842 118.201 -2.359 RESID 9 (C): HA 4.948 4.948 4.909 0.039 RESID 9 (C): CA 53.667 53.667 56.092 -2.425 RESID 9 (C): CB 47.288 47.288 30.979 16.309 RESID 9 (C): H 7.894 7.894 8.022 -0.128 RESID 10 (S): N 113.651 113.651 115.118 -1.467 RESID 10 (S): HA 4.591 4.591 4.618 -0.027 RESID 10 (S): CA 58.794 58.794 59.306 -0.512 RESID 10 (S): CB 64.468 64.468 63.597 0.871 RESID 10 (S): H 8.986 8.986 8.722 0.264 RESID 11 (S): N 115.967 115.967 113.804 2.163 RESID 11 (S): HA 4.668 4.668 4.736 -0.068 RESID 11 (S): CA 56.868 56.868 57.290 -0.422 RESID 11 (S): CB 65.742 65.742 65.937 -0.195 RESID 11 (S): H 8.009 8.009 7.805 0.204 RESID 12 (T): N 123.963 123.963 114.780 9.183 RESID 12 (T): HA 3.808 3.808 4.115 -0.307 RESID 12 (T): CA 67.368 67.368 64.075 3.293 RESID 12 (T): CB 69.100 69.100 68.416 0.684 RESID 12 (T): H 9.412 9.412 8.631 0.781 RESID 13 (S): N 121.263 121.263 115.899 5.364 RESID 13 (S): HA 4.012 4.012 4.191 -0.179 RESID 13 (S): CA 60.968 60.968 60.400 0.568 RESID 13 (S): CB 62.880 62.880 62.772 0.108 RESID 13 (S): H 8.728 8.728 8.173 0.555 RESID 14 (D): N 118.050 118.050 120.433 -2.383 RESID 14 (D): HA 4.237 4.237 4.528 -0.291 RESID 14 (D): CA 54.990 54.990 56.186 -1.196 RESID 14 (D): CB 37.416 37.416 41.502 -4.086 RESID 14 (D): H 8.619 8.619 7.633 0.986 RESID 15 (C): N 117.779 117.779 118.997 -1.218 RESID 15 (C): HA 5.121 5.121 4.319 0.802 RESID 15 (C): CA 53.598 53.598 60.175 -6.577 RESID 15 (C): CB 40.960 40.960 25.897 15.063 RESID 15 (C): H 8.058 8.058 7.627 0.431 RESID 16 (C): N 120.718 120.718 123.482 -2.764 RESID 16 (C): HA 4.580 4.580 4.415 0.165 RESID 16 (C): CA 53.616 53.616 58.826 -5.210 RESID 16 (C): CB 39.385 39.385 27.831 11.554 RESID 16 (C): H 9.093 9.093 8.832 0.261 RESID 17 (K): N 117.710 117.710 121.553 -3.843 RESID 17 (K): HA 3.939 3.939 4.452 -0.513 RESID 17 (K): CA 58.078 58.078 54.957 3.121 RESID 17 (K): CB 32.479 32.479 31.867 0.612 RESID 17 (K): H 7.907 7.907 8.199 -0.292 RESID 18 (H): N 112.192 112.192 111.732 0.460 RESID 18 (H): HA 4.200 4.200 4.230 -0.030 RESID 18 (H): CA 57.848 57.848 56.264 1.585 RESID 18 (H): CB 26.901 26.901 27.456 -0.555 RESID 18 (H): H 8.578 8.578 8.013 0.565 RESID 19 (L): N 118.755 118.755 117.558 1.197 RESID 19 (L): HA 5.056 5.056 4.855 0.201 RESID 19 (L): CA 54.039 54.039 53.263 0.776 RESID 19 (L): CB 44.366 44.366 44.402 -0.036 RESID 19 (L): H 7.894 7.894 7.516 0.378 RESID 20 (S): N 113.497 113.497 115.942 -2.445 RESID 20 (S): HA 4.848 4.848 4.545 0.303 RESID 20 (S): CA 56.143 56.143 56.946 -0.803 RESID 20 (S): CB 65.870 65.870 64.414 1.456 RESID 20 (S): H 9.339 9.339 8.508 0.831 RESID 21 (C): N 123.504 123.504 125.600 -2.096 RESID 21 (C): HA 4.638 4.638 4.334 0.304 RESID 21 (C): CA 53.379 53.379 58.889 -5.510 RESID 21 (C): CB 41.159 41.159 26.348 14.811 RESID 21 (C): H 8.700 8.700 8.859 -0.159 RESID 22 (R): N 131.352 131.352 128.118 3.234 RESID 22 (R): HA 4.184 4.184 4.585 -0.401 RESID 22 (R): CA 56.079 56.079 55.402 0.677 RESID 22 (R): CB 30.375 30.375 31.588 -1.213 RESID 22 (R): H 8.425 8.425 7.875 0.550 RESID 23 (S): N 116.579 116.579 118.083 -1.504 RESID 23 (S): HA 4.259 4.259 4.318 -0.059 RESID 23 (S): CA 60.879 60.879 60.054 0.825 RESID 23 (S): CB 63.926 63.926 62.979 0.947 RESID 23 (S): H 8.191 8.191 8.823 -0.632 RESID 24 (D): N 118.399 118.399 121.955 -3.556 RESID 24 (D): HA 4.591 4.591 4.616 -0.025 RESID 24 (D): CA 55.687 55.687 56.885 -1.198 RESID 24 (D): CB 39.538 39.538 40.342 -0.804 RESID 24 (D): H 7.746 7.746 8.546 -0.800 RESID 25 (W): N 120.253 120.253 118.801 1.452 RESID 25 (W): HA 4.671 4.671 4.749 -0.078 RESID 25 (W): CA 54.658 54.658 57.060 -2.402 RESID 25 (W): CB 31.044 31.044 30.567 0.477 RESID 25 (W): H 7.962 7.962 7.984 -0.022 RESID 26 (K): N 114.205 114.205 116.307 -2.102 RESID 26 (K): HA 3.910 3.910 4.150 -0.240 RESID 26 (K): CA 56.647 56.647 57.313 -0.666 RESID 26 (K): CB 27.985 27.985 29.382 -1.397 RESID 26 (K): H 8.161 8.161 8.391 -0.230 RESID 27 (Y): N 111.730 111.730 113.835 -2.105 RESID 27 (Y): HA 5.522 5.522 4.996 0.526 RESID 27 (Y): CA 55.854 55.854 55.724 0.130 RESID 27 (Y): CB 41.270 41.270 40.652 0.618 RESID 27 (Y): H 6.879 6.879 7.887 -1.008 RESID 28 (C): N 119.698 119.698 122.086 -2.388 RESID 28 (C): HA 4.863 4.863 4.345 0.518 RESID 28 (C): CA 55.737 55.737 60.449 -4.712 RESID 28 (C): CB 41.013 41.013 26.810 14.203 RESID 28 (C): H 8.916 8.916 8.537 0.379 RESID 29 (A): N 128.521 128.521 125.308 3.213 RESID 29 (A): HA 4.644 4.644 4.403 0.241 RESID 29 (A): CA 50.518 50.518 50.502 0.016 RESID 29 (A): CB 23.048 23.048 21.691 1.357 RESID 29 (A): H 9.484 9.484 8.025 1.459 RESID 30 (W): N 120.346 120.346 122.942 -2.596 RESID 30 (W): HA 4.746 4.746 4.481 0.265 RESID 30 (W): CB 29.998 29.998 30.188 -0.190 RESID 30 (W): H 7.950 7.950 8.433 -0.483 RESID 31 (D): N 123.675 123.675 117.281 6.394 RESID 31 (D): HA 4.642 4.642 4.266 0.376 RESID 31 (D): CA 55.142 55.142 54.632 0.510 RESID 31 (D): CB 38.948 38.948 38.519 0.429 RESID 31 (D): H 8.669 8.669 9.208 -0.539 RESID 32 (G): N 109.050 109.050 106.823 2.227 RESID 32 (G): CA 45.546 45.546 44.932 0.614 RESID 32 (G): H 7.944 7.944 7.833 0.111 RESID 33 (T): N 112.503 112.503 116.292 -3.789 RESID 33 (T): HA 4.316 4.316 4.106 0.210 RESID 33 (T): CA 62.025 62.025 62.371 -0.346 RESID 33 (T): CB 69.946 69.946 69.390 0.556 RESID 33 (T): H 7.944 7.944 7.984 -0.040 RESID 34 (F): N 121.576 121.576 122.125 -0.549 RESID 34 (F): HA 4.624 4.624 4.757 -0.133 RESID 34 (F): CA 57.395 57.395 57.621 -0.226 RESID 34 (F): CB 40.002 40.002 39.200 0.802 RESID 34 (F): H 8.067 8.067 8.338 -0.271 N HA C CA CB H RESID 3 (R): 0.464 -0.209 ----- 0.924 -1.720 0.202 RESID 4 (Y): 4.982 -0.286 ----- -0.185 0.433 0.800 RESID 5 (L): 0.760 -0.337 ----- -0.611 0.553 -1.655 RESID 6 (F): 4.041 -0.890 ----- 1.454 -2.492 0.771 RESID 7 (G): 3.291 ----- ----- -0.167 ----- 1.389 RESID 8 (G): 3.409 ----- ----- 1.553 ----- 0.907 RESID 9 (C): -2.359 0.039 ----- -2.425 16.309 -0.128 RESID 10 (S): -1.467 -0.027 ----- -0.512 0.871 0.264 RESID 11 (S): 2.163 -0.068 ----- -0.422 -0.195 0.204 RESID 12 (T): 9.183 -0.307 ----- 3.293 0.684 0.781 RESID 13 (S): 5.364 -0.179 ----- 0.568 0.108 0.555 RESID 14 (D): -2.383 -0.291 ----- -1.196 -4.086 0.986 RESID 15 (C): -1.218 0.802 ----- -6.577 15.063 0.431 RESID 16 (C): -2.764 0.165 ----- -5.210 11.554 0.261 RESID 17 (K): -3.843 -0.513 ----- 3.121 0.612 -0.292 RESID 18 (H): 0.460 -0.030 ----- 1.585 -0.555 0.565 RESID 19 (L): 1.197 0.201 ----- 0.776 -0.036 0.378 RESID 20 (S): -2.445 0.303 ----- -0.803 1.456 0.831 RESID 21 (C): -2.096 0.304 ----- -5.510 14.811 -0.159 RESID 22 (R): 3.234 -0.401 ----- 0.677 -1.213 0.550 RESID 23 (S): -1.504 -0.059 ----- 0.825 0.947 -0.632 RESID 24 (D): -3.556 -0.025 ----- -1.198 -0.804 -0.800 RESID 25 (W): 1.452 -0.078 ----- -2.402 0.477 -0.022 RESID 26 (K): -2.102 -0.240 ----- -0.666 -1.397 -0.230 RESID 27 (Y): -2.105 0.526 ----- 0.130 0.618 -1.008 RESID 28 (C): -2.388 0.518 ----- -4.712 14.203 0.379 RESID 29 (A): 3.213 0.241 ----- 0.016 1.357 1.459 RESID 30 (W): -2.596 0.265 ----- ----- -0.190 -0.483 RESID 31 (D): 6.394 0.376 ----- 0.510 0.429 -0.539 RESID 32 (G): 2.227 ----- ----- 0.614 ----- 0.111 RESID 33 (T): -3.789 0.210 ----- -0.346 0.556 -0.040 RESID 34 (F): -0.549 -0.133 ----- -0.226 0.802 -0.271 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 33 Average Difference: -0.447 +/- 3.281 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 36 Average Difference: -0.023 +/- 0.409 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: 2.357 ppm Count: 32 Average Difference: 0.617 +/- 2.311 ppm DATA CS_STAT_INFO CB RMS: 6.368 ppm Count: 30 Average Difference: -2.685 +/- 5.873 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 33 Average Difference: -0.168 +/- 0.677 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 118.912 1.987 RESID 2 (C): HA 4.658 4.658 5.593 -0.935 RESID 2 (C): CA 54.925 54.925 57.502 -2.578 RESID 2 (C): CB 41.735 41.735 29.558 12.177 RESID 2 (C): H 8.654 8.654 8.555 0.099 RESID 3 (R): N 120.390 120.390 119.770 0.620 RESID 3 (R): HA 4.429 4.429 4.629 -0.200 RESID 3 (R): CA 55.196 55.196 54.450 0.746 RESID 3 (R): CB 31.600 31.600 33.257 -1.657 RESID 3 (R): H 8.889 8.889 8.680 0.209 RESID 4 (Y): N 122.181 122.181 115.069 7.112 RESID 4 (Y): HA 4.250 4.250 4.610 -0.360 RESID 4 (Y): CA 55.999 55.999 55.817 0.182 RESID 4 (Y): CB 39.026 39.026 38.570 0.456 RESID 4 (Y): H 8.224 8.224 7.436 0.788 RESID 5 (L): N 121.370 121.370 120.539 0.831 RESID 5 (L): HA 3.367 3.367 3.778 -0.411 RESID 5 (L): CA 56.665 56.665 57.171 -0.506 RESID 5 (L): CB 42.253 42.253 42.096 0.157 RESID 5 (L): H 6.651 6.651 8.370 -1.719 RESID 6 (F): N 117.688 117.688 113.918 3.770 RESID 6 (F): HA 3.768 3.768 4.582 -0.814 RESID 6 (F): CA 60.279 60.279 59.187 1.093 RESID 6 (F): CB 36.071 36.071 38.488 -2.417 RESID 6 (F): H 8.869 8.869 8.417 0.452 RESID 7 (G): N 110.878 110.878 107.562 3.316 RESID 7 (G): CA 45.380 45.380 45.633 -0.253 RESID 7 (G): H 9.113 9.113 7.699 1.414 RESID 8 (G): N 111.369 111.369 108.301 3.068 RESID 8 (G): CA 46.075 46.075 44.425 1.651 RESID 8 (G): H 8.729 8.729 7.577 1.152 RESID 9 (C): N 115.842 115.842 117.670 -1.828 RESID 9 (C): HA 4.948 4.948 4.990 -0.042 RESID 9 (C): CA 53.667 53.667 57.193 -3.526 RESID 9 (C): CB 47.288 47.288 30.911 16.377 RESID 9 (C): H 7.894 7.894 8.081 -0.187 RESID 10 (S): N 113.651 113.651 113.376 0.275 RESID 10 (S): HA 4.591 4.591 4.523 0.068 RESID 10 (S): CA 58.794 58.794 59.410 -0.616 RESID 10 (S): CB 64.468 64.468 64.313 0.155 RESID 10 (S): H 8.986 8.986 8.327 0.659 RESID 11 (S): N 115.967 115.967 114.164 1.803 RESID 11 (S): HA 4.668 4.668 4.638 0.030 RESID 11 (S): CA 56.868 56.868 56.184 0.684 RESID 11 (S): CB 65.742 65.742 64.927 0.815 RESID 11 (S): H 8.009 8.009 7.661 0.348 RESID 12 (T): N 123.963 123.963 116.565 7.398 RESID 12 (T): HA 3.808 3.808 4.115 -0.307 RESID 12 (T): CA 67.368 67.368 64.773 2.595 RESID 12 (T): CB 69.100 69.100 68.399 0.701 RESID 12 (T): H 9.412 9.412 8.648 0.764 RESID 13 (S): N 121.263 121.263 117.033 4.230 RESID 13 (S): HA 4.012 4.012 4.212 -0.200 RESID 13 (S): CA 60.968 60.968 60.157 0.811 RESID 13 (S): CB 62.880 62.880 62.872 0.008 RESID 13 (S): H 8.728 8.728 7.721 1.007 RESID 14 (D): N 118.050 118.050 120.342 -2.292 RESID 14 (D): HA 4.237 4.237 4.573 -0.336 RESID 14 (D): CA 54.990 54.990 56.722 -1.732 RESID 14 (D): CB 37.416 37.416 41.160 -3.744 RESID 14 (D): H 8.619 8.619 7.605 1.014 RESID 15 (C): N 117.779 117.779 119.147 -1.368 RESID 15 (C): HA 5.121 5.121 4.376 0.745 RESID 15 (C): CA 53.598 53.598 60.340 -6.742 RESID 15 (C): CB 40.960 40.960 25.716 15.244 RESID 15 (C): H 8.058 8.058 7.552 0.506 RESID 16 (C): N 120.718 120.718 123.476 -2.758 RESID 16 (C): HA 4.580 4.580 4.520 0.060 RESID 16 (C): CA 53.616 53.616 58.611 -4.995 RESID 16 (C): CB 39.385 39.385 27.910 11.475 RESID 16 (C): H 9.093 9.093 8.804 0.289 RESID 17 (K): N 117.710 117.710 121.340 -3.630 RESID 17 (K): HA 3.939 3.939 4.469 -0.530 RESID 17 (K): CA 58.078 58.078 55.253 2.825 RESID 17 (K): CB 32.479 32.479 31.451 1.028 RESID 17 (K): H 7.907 7.907 8.220 -0.313 RESID 18 (H): N 112.192 112.192 115.257 -3.065 RESID 18 (H): HA 4.200 4.200 4.230 -0.030 RESID 18 (H): CA 57.848 57.848 56.114 1.734 RESID 18 (H): CB 26.901 26.901 29.431 -2.530 RESID 18 (H): H 8.578 8.578 8.311 0.267 RESID 19 (L): N 118.755 118.755 116.869 1.886 RESID 19 (L): HA 5.056 5.056 4.864 0.192 RESID 19 (L): CA 54.039 54.039 52.704 1.335 RESID 19 (L): CB 44.366 44.366 45.803 -1.437 RESID 19 (L): H 7.894 7.894 7.627 0.267 RESID 20 (S): N 113.497 113.497 115.374 -1.877 RESID 20 (S): HA 4.848 4.848 4.502 0.346 RESID 20 (S): CA 56.143 56.143 56.991 -0.848 RESID 20 (S): CB 65.870 65.870 64.930 0.941 RESID 20 (S): H 9.339 9.339 8.387 0.952 RESID 21 (C): N 123.504 123.504 125.904 -2.400 RESID 21 (C): HA 4.638 4.638 4.287 0.351 RESID 21 (C): CA 53.379 53.379 58.739 -5.360 RESID 21 (C): CB 41.159 41.159 26.216 14.943 RESID 21 (C): H 8.700 8.700 8.955 -0.255 RESID 22 (R): N 131.352 131.352 128.215 3.137 RESID 22 (R): HA 4.184 4.184 4.532 -0.348 RESID 22 (R): CA 56.079 56.079 55.734 0.345 RESID 22 (R): CB 30.375 30.375 31.708 -1.333 RESID 22 (R): H 8.425 8.425 8.281 0.144 RESID 23 (S): N 116.579 116.579 117.861 -1.282 RESID 23 (S): HA 4.259 4.259 4.378 -0.119 RESID 23 (S): CA 60.879 60.879 60.205 0.674 RESID 23 (S): CB 63.926 63.926 63.021 0.905 RESID 23 (S): H 8.191 8.191 8.806 -0.615 RESID 24 (D): N 118.399 118.399 122.119 -3.720 RESID 24 (D): HA 4.591 4.591 4.593 -0.002 RESID 24 (D): CA 55.687 55.687 56.259 -0.572 RESID 24 (D): CB 39.538 39.538 40.512 -0.974 RESID 24 (D): H 7.746 7.746 8.649 -0.903 RESID 25 (W): N 120.253 120.253 119.089 1.164 RESID 25 (W): HA 4.671 4.671 4.723 -0.052 RESID 25 (W): CA 54.658 54.658 56.944 -2.286 RESID 25 (W): CB 31.044 31.044 30.590 0.454 RESID 25 (W): H 7.962 7.962 8.020 -0.058 RESID 26 (K): N 114.205 114.205 116.526 -2.321 RESID 26 (K): HA 3.910 3.910 4.142 -0.232 RESID 26 (K): CA 56.647 56.647 57.278 -0.631 RESID 26 (K): CB 27.985 27.985 29.353 -1.368 RESID 26 (K): H 8.161 8.161 8.388 -0.227 RESID 27 (Y): N 111.730 111.730 112.982 -1.252 RESID 27 (Y): HA 5.522 5.522 4.999 0.523 RESID 27 (Y): CA 55.854 55.854 55.504 0.350 RESID 27 (Y): CB 41.270 41.270 40.700 0.570 RESID 27 (Y): H 6.879 6.879 7.926 -1.047 RESID 28 (C): N 119.698 119.698 120.695 -0.997 RESID 28 (C): HA 4.863 4.863 4.353 0.510 RESID 28 (C): CA 55.737 55.737 60.308 -4.571 RESID 28 (C): CB 41.013 41.013 26.997 14.016 RESID 28 (C): H 8.916 8.916 8.597 0.319 RESID 29 (A): N 128.521 128.521 125.287 3.234 RESID 29 (A): HA 4.644 4.644 4.423 0.221 RESID 29 (A): CA 50.518 50.518 50.495 0.023 RESID 29 (A): CB 23.048 23.048 21.647 1.401 RESID 29 (A): H 9.484 9.484 8.008 1.476 RESID 30 (W): N 120.346 120.346 122.557 -2.211 RESID 30 (W): HA 4.746 4.746 4.428 0.318 RESID 30 (W): CB 29.998 29.998 30.198 -0.200 RESID 30 (W): H 7.950 7.950 8.439 -0.489 RESID 31 (D): N 123.675 123.675 116.984 6.691 RESID 31 (D): HA 4.642 4.642 4.151 0.491 RESID 31 (D): CA 55.142 55.142 54.654 0.488 RESID 31 (D): CB 38.948 38.948 38.480 0.468 RESID 31 (D): H 8.669 8.669 9.216 -0.547 RESID 32 (G): N 109.050 109.050 107.162 1.888 RESID 32 (G): CA 45.546 45.546 45.197 0.349 RESID 32 (G): H 7.944 7.944 7.886 0.058 RESID 33 (T): N 112.503 112.503 113.411 -0.908 RESID 33 (T): HA 4.316 4.316 4.005 0.311 RESID 33 (T): CA 62.025 62.025 61.801 0.224 RESID 33 (T): CB 69.946 69.946 69.410 0.535 RESID 33 (T): H 7.944 7.944 7.818 0.126 RESID 34 (F): N 121.576 121.576 118.782 2.794 RESID 34 (F): HA 4.624 4.624 4.855 -0.231 RESID 34 (F): CA 57.395 57.395 57.712 -0.317 RESID 34 (F): CB 40.002 40.002 40.648 -0.646 RESID 34 (F): H 8.067 8.067 8.255 -0.188 N HA C CA CB H RESID 3 (R): 0.620 -0.200 ----- 0.746 -1.657 0.209 RESID 4 (Y): 7.112 -0.360 ----- 0.182 0.456 0.788 RESID 5 (L): 0.831 -0.411 ----- -0.506 0.157 -1.719 RESID 6 (F): 3.770 -0.814 ----- 1.093 -2.417 0.452 RESID 7 (G): 3.316 ----- ----- -0.253 ----- 1.414 RESID 8 (G): 3.068 ----- ----- 1.651 ----- 1.152 RESID 9 (C): -1.828 -0.042 ----- -3.526 16.377 -0.187 RESID 10 (S): 0.275 0.068 ----- -0.616 0.155 0.659 RESID 11 (S): 1.803 0.030 ----- 0.684 0.815 0.348 RESID 12 (T): 7.398 -0.307 ----- 2.595 0.701 0.764 RESID 13 (S): 4.230 -0.200 ----- 0.811 0.008 1.007 RESID 14 (D): -2.292 -0.336 ----- -1.732 -3.744 1.014 RESID 15 (C): -1.368 0.745 ----- -6.742 15.244 0.506 RESID 16 (C): -2.758 0.060 ----- -4.995 11.475 0.289 RESID 17 (K): -3.630 -0.530 ----- 2.825 1.028 -0.313 RESID 18 (H): -3.065 -0.030 ----- 1.734 -2.530 0.267 RESID 19 (L): 1.886 0.192 ----- 1.335 -1.437 0.267 RESID 20 (S): -1.877 0.346 ----- -0.848 0.941 0.952 RESID 21 (C): -2.400 0.351 ----- -5.360 14.943 -0.255 RESID 22 (R): 3.137 -0.348 ----- 0.345 -1.333 0.144 RESID 23 (S): -1.282 -0.119 ----- 0.674 0.905 -0.615 RESID 24 (D): -3.720 -0.002 ----- -0.572 -0.974 -0.903 RESID 25 (W): 1.164 -0.052 ----- -2.286 0.454 -0.058 RESID 26 (K): -2.321 -0.232 ----- -0.631 -1.368 -0.227 RESID 27 (Y): -1.252 0.523 ----- 0.350 0.570 -1.047 RESID 28 (C): -0.997 0.510 ----- -4.571 14.016 0.319 RESID 29 (A): 3.234 0.221 ----- 0.023 1.401 1.476 RESID 30 (W): -2.211 0.318 ----- ----- -0.200 -0.489 RESID 31 (D): 6.691 0.491 ----- 0.488 0.468 -0.547 RESID 32 (G): 1.888 ----- ----- 0.349 ----- 0.058 RESID 33 (T): -0.908 0.311 ----- 0.224 0.535 0.126 RESID 34 (F): 2.794 -0.231 ----- -0.317 -0.646 -0.188 DATA CS_STAT_INFO N RMS: 3.146 ppm Count: 33 Average Difference: -0.706 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 36 Average Difference: -0.037 +/- 0.414 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: 2.344 ppm Count: 32 Average Difference: 0.607 +/- 2.300 ppm DATA CS_STAT_INFO CB RMS: 6.438 ppm Count: 30 Average Difference: -2.551 +/- 6.013 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 33 Average Difference: -0.175 +/- 0.711 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 120.009 0.890 RESID 2 (C): HA 4.658 4.658 5.375 -0.717 RESID 2 (C): CA 54.925 54.925 57.812 -2.887 RESID 2 (C): CB 41.735 41.735 28.193 13.542 RESID 2 (C): H 8.654 8.654 8.589 0.065 RESID 3 (R): N 120.390 120.390 119.751 0.639 RESID 3 (R): HA 4.429 4.429 4.583 -0.154 RESID 3 (R): CA 55.196 55.196 54.345 0.851 RESID 3 (R): CB 31.600 31.600 33.227 -1.627 RESID 3 (R): H 8.889 8.889 8.581 0.308 RESID 4 (Y): N 122.181 122.181 116.800 5.381 RESID 4 (Y): HA 4.250 4.250 4.508 -0.258 RESID 4 (Y): CA 55.999 55.999 56.041 -0.042 RESID 4 (Y): CB 39.026 39.026 38.436 0.590 RESID 4 (Y): H 8.224 8.224 7.474 0.750 RESID 5 (L): N 121.370 121.370 120.229 1.141 RESID 5 (L): HA 3.367 3.367 3.675 -0.308 RESID 5 (L): CA 56.665 56.665 57.678 -1.012 RESID 5 (L): CB 42.253 42.253 41.749 0.503 RESID 5 (L): H 6.651 6.651 8.212 -1.561 RESID 6 (F): N 117.688 117.688 113.803 3.885 RESID 6 (F): HA 3.768 3.768 4.586 -0.818 RESID 6 (F): CA 60.279 60.279 59.113 1.166 RESID 6 (F): CB 36.071 36.071 38.328 -2.257 RESID 6 (F): H 8.869 8.869 8.260 0.609 RESID 7 (G): N 110.878 110.878 107.410 3.468 RESID 7 (G): CA 45.380 45.380 45.408 -0.028 RESID 7 (G): H 9.113 9.113 7.628 1.485 RESID 8 (G): N 111.369 111.369 107.224 4.145 RESID 8 (G): CA 46.075 46.075 44.418 1.657 RESID 8 (G): H 8.729 8.729 7.657 1.072 RESID 9 (C): N 115.842 115.842 118.727 -2.885 RESID 9 (C): HA 4.948 4.948 5.035 -0.087 RESID 9 (C): CA 53.667 53.667 56.894 -3.227 RESID 9 (C): CB 47.288 47.288 30.922 16.366 RESID 9 (C): H 7.894 7.894 8.258 -0.364 RESID 10 (S): N 113.651 113.651 115.958 -2.307 RESID 10 (S): HA 4.591 4.591 4.673 -0.082 RESID 10 (S): CA 58.794 58.794 58.733 0.062 RESID 10 (S): CB 64.468 64.468 64.597 -0.129 RESID 10 (S): H 8.986 8.986 8.514 0.472 RESID 11 (S): N 115.967 115.967 114.435 1.532 RESID 11 (S): HA 4.668 4.668 4.769 -0.101 RESID 11 (S): CA 56.868 56.868 57.078 -0.210 RESID 11 (S): CB 65.742 65.742 66.056 -0.314 RESID 11 (S): H 8.009 8.009 7.392 0.617 RESID 12 (T): N 123.963 123.963 115.622 8.341 RESID 12 (T): HA 3.808 3.808 4.091 -0.283 RESID 12 (T): CA 67.368 67.368 64.810 2.558 RESID 12 (T): CB 69.100 69.100 68.608 0.492 RESID 12 (T): H 9.412 9.412 8.679 0.733 RESID 13 (S): N 121.263 121.263 116.454 4.809 RESID 13 (S): HA 4.012 4.012 4.235 -0.223 RESID 13 (S): CA 60.968 60.968 60.253 0.715 RESID 13 (S): CB 62.880 62.880 62.723 0.157 RESID 13 (S): H 8.728 8.728 8.289 0.439 RESID 14 (D): N 118.050 118.050 120.705 -2.655 RESID 14 (D): HA 4.237 4.237 4.569 -0.332 RESID 14 (D): CA 54.990 54.990 56.620 -1.630 RESID 14 (D): CB 37.416 37.416 41.461 -4.045 RESID 14 (D): H 8.619 8.619 7.625 0.994 RESID 15 (C): N 117.779 117.779 119.223 -1.444 RESID 15 (C): HA 5.121 5.121 4.331 0.790 RESID 15 (C): CA 53.598 53.598 60.257 -6.659 RESID 15 (C): CB 40.960 40.960 25.815 15.145 RESID 15 (C): H 8.058 8.058 7.658 0.400 RESID 16 (C): N 120.718 120.718 123.505 -2.787 RESID 16 (C): HA 4.580 4.580 4.503 0.077 RESID 16 (C): CA 53.616 53.616 58.774 -5.158 RESID 16 (C): CB 39.385 39.385 27.934 11.451 RESID 16 (C): H 9.093 9.093 8.833 0.260 RESID 17 (K): N 117.710 117.710 120.818 -3.108 RESID 17 (K): HA 3.939 3.939 4.148 -0.209 RESID 17 (K): CA 58.078 58.078 54.733 3.345 RESID 17 (K): CB 32.479 32.479 31.337 1.142 RESID 17 (K): H 7.907 7.907 8.146 -0.239 RESID 18 (H): N 112.192 112.192 111.761 0.431 RESID 18 (H): HA 4.200 4.200 4.213 -0.013 RESID 18 (H): CA 57.848 57.848 56.283 1.565 RESID 18 (H): CB 26.901 26.901 27.418 -0.517 RESID 18 (H): H 8.578 8.578 8.108 0.470 RESID 19 (L): N 118.755 118.755 117.327 1.428 RESID 19 (L): HA 5.056 5.056 4.986 0.070 RESID 19 (L): CA 54.039 54.039 52.916 1.123 RESID 19 (L): CB 44.366 44.366 45.694 -1.328 RESID 19 (L): H 7.894 7.894 7.635 0.259 RESID 20 (S): N 113.497 113.497 115.612 -2.115 RESID 20 (S): HA 4.848 4.848 4.590 0.258 RESID 20 (S): CA 56.143 56.143 57.324 -1.181 RESID 20 (S): CB 65.870 65.870 65.019 0.851 RESID 20 (S): H 9.339 9.339 8.547 0.792 RESID 21 (C): N 123.504 123.504 125.589 -2.085 RESID 21 (C): HA 4.638 4.638 4.287 0.351 RESID 21 (C): CA 53.379 53.379 58.680 -5.301 RESID 21 (C): CB 41.159 41.159 26.150 15.009 RESID 21 (C): H 8.700 8.700 8.958 -0.258 RESID 22 (R): N 131.352 131.352 128.009 3.343 RESID 22 (R): HA 4.184 4.184 4.522 -0.338 RESID 22 (R): CA 56.079 56.079 55.144 0.935 RESID 22 (R): CB 30.375 30.375 31.532 -1.157 RESID 22 (R): H 8.425 8.425 8.397 0.028 RESID 23 (S): N 116.579 116.579 117.044 -0.465 RESID 23 (S): HA 4.259 4.259 4.353 -0.094 RESID 23 (S): CA 60.879 60.879 60.215 0.664 RESID 23 (S): CB 63.926 63.926 63.129 0.797 RESID 23 (S): H 8.191 8.191 8.712 -0.521 RESID 24 (D): N 118.399 118.399 121.224 -2.825 RESID 24 (D): HA 4.591 4.591 4.583 0.008 RESID 24 (D): CA 55.687 55.687 56.911 -1.224 RESID 24 (D): CB 39.538 39.538 40.819 -1.281 RESID 24 (D): H 7.746 7.746 8.522 -0.776 RESID 25 (W): N 120.253 120.253 119.077 1.176 RESID 25 (W): HA 4.671 4.671 4.743 -0.072 RESID 25 (W): CA 54.658 54.658 57.439 -2.781 RESID 25 (W): CB 31.044 31.044 29.989 1.055 RESID 25 (W): H 7.962 7.962 8.030 -0.068 RESID 26 (K): N 114.205 114.205 116.280 -2.075 RESID 26 (K): HA 3.910 3.910 4.136 -0.226 RESID 26 (K): CA 56.647 56.647 57.220 -0.573 RESID 26 (K): CB 27.985 27.985 29.365 -1.380 RESID 26 (K): H 8.161 8.161 8.361 -0.200 RESID 27 (Y): N 111.730 111.730 112.876 -1.146 RESID 27 (Y): HA 5.522 5.522 5.006 0.516 RESID 27 (Y): CA 55.854 55.854 55.409 0.445 RESID 27 (Y): CB 41.270 41.270 40.727 0.543 RESID 27 (Y): H 6.879 6.879 7.927 -1.048 RESID 28 (C): N 119.698 119.698 120.602 -0.904 RESID 28 (C): HA 4.863 4.863 4.377 0.486 RESID 28 (C): CA 55.737 55.737 60.289 -4.552 RESID 28 (C): CB 41.013 41.013 26.964 14.049 RESID 28 (C): H 8.916 8.916 8.588 0.328 RESID 29 (A): N 128.521 128.521 125.487 3.034 RESID 29 (A): HA 4.644 4.644 4.429 0.215 RESID 29 (A): CA 50.518 50.518 50.515 0.003 RESID 29 (A): CB 23.048 23.048 21.721 1.327 RESID 29 (A): H 9.484 9.484 8.075 1.409 RESID 30 (W): N 120.346 120.346 122.759 -2.413 RESID 30 (W): HA 4.746 4.746 4.532 0.214 RESID 30 (W): CB 29.998 29.998 30.224 -0.226 RESID 30 (W): H 7.950 7.950 8.517 -0.567 RESID 31 (D): N 123.675 123.675 117.007 6.668 RESID 31 (D): HA 4.642 4.642 4.252 0.390 RESID 31 (D): CA 55.142 55.142 54.756 0.386 RESID 31 (D): CB 38.948 38.948 38.478 0.470 RESID 31 (D): H 8.669 8.669 9.307 -0.638 RESID 32 (G): N 109.050 109.050 107.233 1.817 RESID 32 (G): CA 45.546 45.546 44.926 0.620 RESID 32 (G): H 7.944 7.944 7.934 0.010 RESID 33 (T): N 112.503 112.503 116.111 -3.608 RESID 33 (T): HA 4.316 4.316 4.261 0.055 RESID 33 (T): CA 62.025 62.025 62.653 -0.628 RESID 33 (T): CB 69.946 69.946 69.261 0.685 RESID 33 (T): H 7.944 7.944 8.078 -0.134 RESID 34 (F): N 121.576 121.576 124.639 -3.063 RESID 34 (F): HA 4.624 4.624 4.593 0.031 RESID 34 (F): CA 57.395 57.395 57.489 -0.094 RESID 34 (F): CB 40.002 40.002 37.669 2.333 RESID 34 (F): H 8.067 8.067 8.821 -0.754 N HA C CA CB H RESID 3 (R): 0.639 -0.154 ----- 0.851 -1.627 0.308 RESID 4 (Y): 5.381 -0.258 ----- -0.042 0.590 0.750 RESID 5 (L): 1.141 -0.308 ----- -1.012 0.503 -1.561 RESID 6 (F): 3.885 -0.818 ----- 1.166 -2.257 0.609 RESID 7 (G): 3.468 ----- ----- -0.028 ----- 1.485 RESID 8 (G): 4.145 ----- ----- 1.657 ----- 1.072 RESID 9 (C): -2.885 -0.087 ----- -3.227 16.366 -0.364 RESID 10 (S): -2.307 -0.082 ----- 0.062 -0.129 0.472 RESID 11 (S): 1.532 -0.101 ----- -0.210 -0.314 0.617 RESID 12 (T): 8.341 -0.283 ----- 2.558 0.492 0.733 RESID 13 (S): 4.809 -0.223 ----- 0.715 0.157 0.439 RESID 14 (D): -2.655 -0.332 ----- -1.630 -4.045 0.994 RESID 15 (C): -1.444 0.790 ----- -6.659 15.145 0.400 RESID 16 (C): -2.787 0.077 ----- -5.158 11.451 0.260 RESID 17 (K): -3.108 -0.209 ----- 3.345 1.142 -0.239 RESID 18 (H): 0.431 -0.013 ----- 1.565 -0.517 0.470 RESID 19 (L): 1.428 0.070 ----- 1.123 -1.328 0.259 RESID 20 (S): -2.115 0.258 ----- -1.181 0.851 0.792 RESID 21 (C): -2.085 0.351 ----- -5.301 15.009 -0.258 RESID 22 (R): 3.343 -0.338 ----- 0.935 -1.157 0.028 RESID 23 (S): -0.465 -0.094 ----- 0.664 0.797 -0.521 RESID 24 (D): -2.825 0.008 ----- -1.224 -1.281 -0.776 RESID 25 (W): 1.176 -0.072 ----- -2.781 1.055 -0.068 RESID 26 (K): -2.075 -0.226 ----- -0.573 -1.380 -0.200 RESID 27 (Y): -1.146 0.516 ----- 0.445 0.543 -1.048 RESID 28 (C): -0.904 0.486 ----- -4.552 14.049 0.328 RESID 29 (A): 3.034 0.215 ----- 0.003 1.327 1.409 RESID 30 (W): -2.413 0.214 ----- ----- -0.226 -0.567 RESID 31 (D): 6.668 0.390 ----- 0.386 0.470 -0.638 RESID 32 (G): 1.817 ----- ----- 0.620 ----- 0.010 RESID 33 (T): -3.608 0.055 ----- -0.628 0.685 -0.134 RESID 34 (F): -3.063 0.031 ----- -0.094 2.333 -0.754 DATA CS_STAT_INFO N RMS: 3.183 ppm Count: 33 Average Difference: -0.492 +/- 3.194 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 36 Average Difference: -0.033 +/- 0.365 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: 2.388 ppm Count: 32 Average Difference: 0.659 +/- 2.332 ppm DATA CS_STAT_INFO CB RMS: 6.528 ppm Count: 30 Average Difference: -2.742 +/- 6.026 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 33 Average Difference: -0.132 +/- 0.694 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 119.129 1.770 RESID 2 (C): HA 4.658 4.658 5.605 -0.947 RESID 2 (C): CA 54.925 54.925 57.754 -2.829 RESID 2 (C): CB 41.735 41.735 30.367 11.367 RESID 2 (C): H 8.654 8.654 8.668 -0.014 RESID 3 (R): N 120.390 120.390 119.690 0.700 RESID 3 (R): HA 4.429 4.429 4.638 -0.209 RESID 3 (R): CA 55.196 55.196 54.443 0.753 RESID 3 (R): CB 31.600 31.600 33.285 -1.685 RESID 3 (R): H 8.889 8.889 8.696 0.193 RESID 4 (Y): N 122.181 122.181 115.084 7.097 RESID 4 (Y): HA 4.250 4.250 4.602 -0.352 RESID 4 (Y): CA 55.999 55.999 55.809 0.190 RESID 4 (Y): CB 39.026 39.026 38.555 0.471 RESID 4 (Y): H 8.224 8.224 7.429 0.795 RESID 5 (L): N 121.370 121.370 120.524 0.846 RESID 5 (L): HA 3.367 3.367 3.773 -0.406 RESID 5 (L): CA 56.665 56.665 57.215 -0.550 RESID 5 (L): CB 42.253 42.253 42.141 0.112 RESID 5 (L): H 6.651 6.651 8.359 -1.708 RESID 6 (F): N 117.688 117.688 114.439 3.249 RESID 6 (F): HA 3.768 3.768 4.587 -0.819 RESID 6 (F): CA 60.279 60.279 59.392 0.887 RESID 6 (F): CB 36.071 36.071 38.565 -2.494 RESID 6 (F): H 8.869 8.869 8.444 0.425 RESID 7 (G): N 110.878 110.878 107.326 3.552 RESID 7 (G): CA 45.380 45.380 45.454 -0.074 RESID 7 (G): H 9.113 9.113 7.623 1.490 RESID 8 (G): N 111.369 111.369 107.221 4.148 RESID 8 (G): CA 46.075 46.075 44.423 1.652 RESID 8 (G): H 8.729 8.729 7.666 1.063 RESID 9 (C): N 115.842 115.842 119.029 -3.187 RESID 9 (C): HA 4.948 4.948 4.839 0.109 RESID 9 (C): CA 53.667 53.667 57.133 -3.466 RESID 9 (C): CB 47.288 47.288 30.256 17.032 RESID 9 (C): H 7.894 7.894 8.186 -0.292 RESID 10 (S): N 113.651 113.651 114.306 -0.655 RESID 10 (S): HA 4.591 4.591 4.496 0.095 RESID 10 (S): CA 58.794 58.794 59.249 -0.455 RESID 10 (S): CB 64.468 64.468 64.185 0.283 RESID 10 (S): H 8.986 8.986 8.344 0.642 RESID 11 (S): N 115.967 115.967 114.575 1.392 RESID 11 (S): HA 4.668 4.668 4.705 -0.036 RESID 11 (S): CA 56.868 56.868 56.586 0.282 RESID 11 (S): CB 65.742 65.742 65.051 0.691 RESID 11 (S): H 8.009 8.009 7.766 0.243 RESID 12 (T): N 123.963 123.963 116.153 7.810 RESID 12 (T): HA 3.808 3.808 4.134 -0.326 RESID 12 (T): CA 67.368 67.368 64.130 3.238 RESID 12 (T): CB 69.100 69.100 68.770 0.330 RESID 12 (T): H 9.412 9.412 8.666 0.746 RESID 13 (S): N 121.263 121.263 116.096 5.167 RESID 13 (S): HA 4.012 4.012 4.212 -0.200 RESID 13 (S): CA 60.968 60.968 60.552 0.416 RESID 13 (S): CB 62.880 62.880 62.888 -0.008 RESID 13 (S): H 8.728 8.728 8.052 0.676 RESID 14 (D): N 118.050 118.050 120.464 -2.414 RESID 14 (D): HA 4.237 4.237 4.558 -0.321 RESID 14 (D): CA 54.990 54.990 56.835 -1.845 RESID 14 (D): CB 37.416 37.416 41.226 -3.810 RESID 14 (D): H 8.619 8.619 7.614 1.005 RESID 15 (C): N 117.779 117.779 119.038 -1.259 RESID 15 (C): HA 5.121 5.121 4.362 0.759 RESID 15 (C): CA 53.598 53.598 60.328 -6.730 RESID 15 (C): CB 40.960 40.960 25.727 15.233 RESID 15 (C): H 8.058 8.058 7.542 0.516 RESID 16 (C): N 120.718 120.718 123.625 -2.907 RESID 16 (C): HA 4.580 4.580 4.514 0.066 RESID 16 (C): CA 53.616 53.616 58.873 -5.257 RESID 16 (C): CB 39.385 39.385 27.828 11.557 RESID 16 (C): H 9.093 9.093 8.865 0.228 RESID 17 (K): N 117.710 117.710 121.668 -3.958 RESID 17 (K): HA 3.939 3.939 4.414 -0.475 RESID 17 (K): CA 58.078 58.078 54.748 3.330 RESID 17 (K): CB 32.479 32.479 31.492 0.987 RESID 17 (K): H 7.907 7.907 8.182 -0.275 RESID 18 (H): N 112.192 112.192 114.932 -2.740 RESID 18 (H): HA 4.200 4.200 4.250 -0.050 RESID 18 (H): CA 57.848 57.848 56.218 1.630 RESID 18 (H): CB 26.901 26.901 29.255 -2.354 RESID 18 (H): H 8.578 8.578 8.261 0.317 RESID 19 (L): N 118.755 118.755 116.796 1.959 RESID 19 (L): HA 5.056 5.056 4.783 0.273 RESID 19 (L): CA 54.039 54.039 52.429 1.610 RESID 19 (L): CB 44.366 44.366 45.653 -1.286 RESID 19 (L): H 7.894 7.894 7.539 0.355 RESID 20 (S): N 113.497 113.497 114.853 -1.356 RESID 20 (S): HA 4.848 4.848 4.511 0.337 RESID 20 (S): CA 56.143 56.143 56.361 -0.218 RESID 20 (S): CB 65.870 65.870 64.538 1.331 RESID 20 (S): H 9.339 9.339 8.361 0.978 RESID 21 (C): N 123.504 123.504 125.275 -1.771 RESID 21 (C): HA 4.638 4.638 4.264 0.374 RESID 21 (C): CA 53.379 53.379 58.890 -5.511 RESID 21 (C): CB 41.159 41.159 26.035 15.124 RESID 21 (C): H 8.700 8.700 8.881 -0.181 RESID 22 (R): N 131.352 131.352 128.711 2.641 RESID 22 (R): HA 4.184 4.184 4.521 -0.337 RESID 22 (R): CA 56.079 56.079 55.282 0.797 RESID 22 (R): CB 30.375 30.375 31.119 -0.744 RESID 22 (R): H 8.425 8.425 8.381 0.044 RESID 23 (S): N 116.579 116.579 117.165 -0.586 RESID 23 (S): HA 4.259 4.259 4.326 -0.067 RESID 23 (S): CA 60.879 60.879 59.846 1.033 RESID 23 (S): CB 63.926 63.926 63.134 0.792 RESID 23 (S): H 8.191 8.191 8.787 -0.596 RESID 24 (D): N 118.399 118.399 120.903 -2.504 RESID 24 (D): HA 4.591 4.591 4.683 -0.092 RESID 24 (D): CA 55.687 55.687 56.572 -0.885 RESID 24 (D): CB 39.538 39.538 41.108 -1.571 RESID 24 (D): H 7.746 7.746 8.489 -0.743 RESID 25 (W): N 120.253 120.253 119.028 1.225 RESID 25 (W): HA 4.671 4.671 4.727 -0.056 RESID 25 (W): CA 54.658 54.658 57.202 -2.544 RESID 25 (W): CB 31.044 31.044 30.139 0.905 RESID 25 (W): H 7.962 7.962 8.108 -0.146 RESID 26 (K): N 114.205 114.205 116.362 -2.157 RESID 26 (K): HA 3.910 3.910 4.140 -0.230 RESID 26 (K): CA 56.647 56.647 57.243 -0.596 RESID 26 (K): CB 27.985 27.985 29.378 -1.393 RESID 26 (K): H 8.161 8.161 8.382 -0.221 RESID 27 (Y): N 111.730 111.730 112.880 -1.150 RESID 27 (Y): HA 5.522 5.522 5.007 0.515 RESID 27 (Y): CA 55.854 55.854 55.422 0.432 RESID 27 (Y): CB 41.270 41.270 40.731 0.539 RESID 27 (Y): H 6.879 6.879 7.936 -1.057 RESID 28 (C): N 119.698 119.698 120.554 -0.856 RESID 28 (C): HA 4.863 4.863 4.347 0.516 RESID 28 (C): CA 55.737 55.737 60.240 -4.503 RESID 28 (C): CB 41.013 41.013 26.982 14.031 RESID 28 (C): H 8.916 8.916 8.584 0.332 RESID 29 (A): N 128.521 128.521 125.434 3.087 RESID 29 (A): HA 4.644 4.644 4.400 0.244 RESID 29 (A): CA 50.518 50.518 50.432 0.086 RESID 29 (A): CB 23.048 23.048 21.585 1.463 RESID 29 (A): H 9.484 9.484 7.972 1.512 RESID 30 (W): N 120.346 120.346 122.848 -2.502 RESID 30 (W): HA 4.746 4.746 4.449 0.297 RESID 30 (W): CB 29.998 29.998 30.411 -0.413 RESID 30 (W): H 7.950 7.950 8.590 -0.640 RESID 31 (D): N 123.675 123.675 117.371 6.304 RESID 31 (D): HA 4.642 4.642 4.230 0.412 RESID 31 (D): CA 55.142 55.142 55.107 0.035 RESID 31 (D): CB 38.948 38.948 39.372 -0.424 RESID 31 (D): H 8.669 8.669 9.131 -0.462 RESID 32 (G): N 109.050 109.050 106.202 2.848 RESID 32 (G): CA 45.546 45.546 44.618 0.928 RESID 32 (G): H 7.944 7.944 7.693 0.251 RESID 33 (T): N 112.503 112.503 110.563 1.940 RESID 33 (T): HA 4.316 4.316 3.972 0.344 RESID 33 (T): CA 62.025 62.025 62.177 -0.152 RESID 33 (T): CB 69.946 69.946 69.429 0.517 RESID 33 (T): H 7.944 7.944 7.971 -0.027 RESID 34 (F): N 121.576 121.576 121.415 0.161 RESID 34 (F): HA 4.624 4.624 4.764 -0.140 RESID 34 (F): CA 57.395 57.395 57.286 0.109 RESID 34 (F): CB 40.002 40.002 40.877 -0.875 RESID 34 (F): H 8.067 8.067 8.345 -0.278 N HA C CA CB H RESID 3 (R): 0.700 -0.209 ----- 0.753 -1.685 0.193 RESID 4 (Y): 7.097 -0.352 ----- 0.190 0.471 0.795 RESID 5 (L): 0.846 -0.406 ----- -0.550 0.112 -1.708 RESID 6 (F): 3.249 -0.819 ----- 0.887 -2.494 0.425 RESID 7 (G): 3.552 ----- ----- -0.074 ----- 1.490 RESID 8 (G): 4.148 ----- ----- 1.652 ----- 1.063 RESID 9 (C): -3.187 0.109 ----- -3.466 17.032 -0.292 RESID 10 (S): -0.655 0.095 ----- -0.455 0.283 0.642 RESID 11 (S): 1.392 -0.036 ----- 0.282 0.691 0.243 RESID 12 (T): 7.810 -0.326 ----- 3.238 0.330 0.746 RESID 13 (S): 5.167 -0.200 ----- 0.416 -0.008 0.676 RESID 14 (D): -2.414 -0.321 ----- -1.845 -3.810 1.005 RESID 15 (C): -1.259 0.759 ----- -6.730 15.233 0.516 RESID 16 (C): -2.907 0.066 ----- -5.257 11.557 0.228 RESID 17 (K): -3.958 -0.475 ----- 3.330 0.987 -0.275 RESID 18 (H): -2.740 -0.050 ----- 1.630 -2.354 0.317 RESID 19 (L): 1.959 0.273 ----- 1.610 -1.286 0.355 RESID 20 (S): -1.356 0.337 ----- -0.218 1.331 0.978 RESID 21 (C): -1.771 0.374 ----- -5.511 15.124 -0.181 RESID 22 (R): 2.641 -0.337 ----- 0.797 -0.744 0.044 RESID 23 (S): -0.586 -0.067 ----- 1.033 0.792 -0.596 RESID 24 (D): -2.504 -0.092 ----- -0.885 -1.571 -0.743 RESID 25 (W): 1.225 -0.056 ----- -2.544 0.905 -0.146 RESID 26 (K): -2.157 -0.230 ----- -0.596 -1.393 -0.221 RESID 27 (Y): -1.150 0.515 ----- 0.432 0.539 -1.057 RESID 28 (C): -0.856 0.516 ----- -4.503 14.031 0.332 RESID 29 (A): 3.087 0.244 ----- 0.086 1.463 1.512 RESID 30 (W): -2.502 0.297 ----- ----- -0.413 -0.640 RESID 31 (D): 6.304 0.412 ----- 0.035 -0.424 -0.462 RESID 32 (G): 2.848 ----- ----- 0.928 ----- 0.251 RESID 33 (T): 1.940 0.344 ----- -0.152 0.517 -0.027 RESID 34 (F): 0.161 -0.140 ----- 0.109 -0.875 -0.278 DATA CS_STAT_INFO N RMS: 3.174 ppm Count: 33 Average Difference: -0.785 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 36 Average Difference: -0.048 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.431 ppm Count: 32 Average Difference: 0.569 +/- 2.402 ppm DATA CS_STAT_INFO CB RMS: 6.468 ppm Count: 30 Average Difference: -2.524 +/- 6.057 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 33 Average Difference: -0.157 +/- 0.702 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 120.028 0.871 RESID 2 (C): HA 4.658 4.658 5.297 -0.639 RESID 2 (C): CA 54.925 54.925 57.656 -2.731 RESID 2 (C): CB 41.735 41.735 28.605 13.130 RESID 2 (C): H 8.654 8.654 8.470 0.184 RESID 3 (R): N 120.390 120.390 120.206 0.184 RESID 3 (R): HA 4.429 4.429 4.574 -0.145 RESID 3 (R): CA 55.196 55.196 54.420 0.776 RESID 3 (R): CB 31.600 31.600 33.140 -1.540 RESID 3 (R): H 8.889 8.889 8.597 0.292 RESID 4 (Y): N 122.181 122.181 115.994 6.187 RESID 4 (Y): HA 4.250 4.250 4.594 -0.344 RESID 4 (Y): CA 55.999 55.999 56.001 -0.002 RESID 4 (Y): CB 39.026 39.026 38.654 0.373 RESID 4 (Y): H 8.224 8.224 7.363 0.861 RESID 5 (L): N 121.370 121.370 120.607 0.763 RESID 5 (L): HA 3.367 3.367 3.814 -0.448 RESID 5 (L): CA 56.665 56.665 57.370 -0.705 RESID 5 (L): CB 42.253 42.253 42.259 -0.006 RESID 5 (L): H 6.651 6.651 8.422 -1.771 RESID 6 (F): N 117.688 117.688 114.048 3.640 RESID 6 (F): HA 3.768 3.768 4.592 -0.824 RESID 6 (F): CA 60.279 60.279 59.205 1.074 RESID 6 (F): CB 36.071 36.071 38.476 -2.405 RESID 6 (F): H 8.869 8.869 8.611 0.258 RESID 7 (G): N 110.878 110.878 107.614 3.264 RESID 7 (G): CA 45.380 45.380 45.636 -0.256 RESID 7 (G): H 9.113 9.113 7.749 1.364 RESID 8 (G): N 111.369 111.369 108.657 2.712 RESID 8 (G): CA 46.075 46.075 44.436 1.639 RESID 8 (G): H 8.729 8.729 7.589 1.140 RESID 9 (C): N 115.842 115.842 117.385 -1.543 RESID 9 (C): HA 4.948 4.948 4.982 -0.034 RESID 9 (C): CA 53.667 53.667 56.506 -2.839 RESID 9 (C): CB 47.288 47.288 31.221 16.067 RESID 9 (C): H 7.894 7.894 8.064 -0.170 RESID 10 (S): N 113.651 113.651 114.375 -0.724 RESID 10 (S): HA 4.591 4.591 4.528 0.063 RESID 10 (S): CA 58.794 58.794 59.372 -0.578 RESID 10 (S): CB 64.468 64.468 64.533 -0.065 RESID 10 (S): H 8.986 8.986 8.540 0.446 RESID 11 (S): N 115.967 115.967 115.988 -0.021 RESID 11 (S): HA 4.668 4.668 4.737 -0.069 RESID 11 (S): CA 56.868 56.868 56.541 0.327 RESID 11 (S): CB 65.742 65.742 64.696 1.046 RESID 11 (S): H 8.009 8.009 7.873 0.136 RESID 12 (T): N 123.963 123.963 116.042 7.921 RESID 12 (T): HA 3.808 3.808 4.133 -0.325 RESID 12 (T): CA 67.368 67.368 63.841 3.527 RESID 12 (T): CB 69.100 69.100 68.679 0.421 RESID 12 (T): H 9.412 9.412 8.669 0.743 RESID 13 (S): N 121.263 121.263 116.314 4.949 RESID 13 (S): HA 4.012 4.012 4.218 -0.206 RESID 13 (S): CA 60.968 60.968 60.606 0.362 RESID 13 (S): CB 62.880 62.880 62.645 0.235 RESID 13 (S): H 8.728 8.728 8.017 0.711 RESID 14 (D): N 118.050 118.050 121.278 -3.228 RESID 14 (D): HA 4.237 4.237 4.578 -0.341 RESID 14 (D): CA 54.990 54.990 55.905 -0.915 RESID 14 (D): CB 37.416 37.416 41.150 -3.734 RESID 14 (D): H 8.619 8.619 7.640 0.979 RESID 15 (C): N 117.779 117.779 118.858 -1.079 RESID 15 (C): HA 5.121 5.121 4.362 0.759 RESID 15 (C): CA 53.598 53.598 60.145 -6.548 RESID 15 (C): CB 40.960 40.960 25.715 15.245 RESID 15 (C): H 8.058 8.058 7.564 0.494 RESID 16 (C): N 120.718 120.718 123.624 -2.906 RESID 16 (C): HA 4.580 4.580 4.433 0.147 RESID 16 (C): CA 53.616 53.616 58.448 -4.832 RESID 16 (C): CB 39.385 39.385 27.829 11.556 RESID 16 (C): H 9.093 9.093 8.674 0.419 RESID 17 (K): N 117.710 117.710 120.732 -3.022 RESID 17 (K): HA 3.939 3.939 4.212 -0.273 RESID 17 (K): CA 58.078 58.078 54.895 3.183 RESID 17 (K): CB 32.479 32.479 31.263 1.216 RESID 17 (K): H 7.907 7.907 8.097 -0.190 RESID 18 (H): N 112.192 112.192 112.172 0.020 RESID 18 (H): HA 4.200 4.200 4.227 -0.027 RESID 18 (H): CA 57.848 57.848 56.292 1.556 RESID 18 (H): CB 26.901 26.901 28.181 -1.280 RESID 18 (H): H 8.578 8.578 8.232 0.346 RESID 19 (L): N 118.755 118.755 116.966 1.789 RESID 19 (L): HA 5.056 5.056 4.951 0.105 RESID 19 (L): CA 54.039 54.039 52.724 1.315 RESID 19 (L): CB 44.366 44.366 46.056 -1.690 RESID 19 (L): H 7.894 7.894 7.529 0.365 RESID 20 (S): N 113.497 113.497 115.227 -1.730 RESID 20 (S): HA 4.848 4.848 4.549 0.299 RESID 20 (S): CA 56.143 56.143 56.508 -0.365 RESID 20 (S): CB 65.870 65.870 64.917 0.953 RESID 20 (S): H 9.339 9.339 8.397 0.942 RESID 21 (C): N 123.504 123.504 125.662 -2.158 RESID 21 (C): HA 4.638 4.638 4.327 0.311 RESID 21 (C): CA 53.379 53.379 58.685 -5.306 RESID 21 (C): CB 41.159 41.159 26.551 14.608 RESID 21 (C): H 8.700 8.700 8.875 -0.175 RESID 22 (R): N 131.352 131.352 127.966 3.386 RESID 22 (R): HA 4.184 4.184 4.649 -0.465 RESID 22 (R): CA 56.079 56.079 54.704 1.375 RESID 22 (R): CB 30.375 30.375 31.557 -1.182 RESID 22 (R): H 8.425 8.425 8.570 -0.145 RESID 23 (S): N 116.579 116.579 117.542 -0.963 RESID 23 (S): HA 4.259 4.259 4.314 -0.055 RESID 23 (S): CA 60.879 60.879 59.830 1.049 RESID 23 (S): CB 63.926 63.926 63.270 0.656 RESID 23 (S): H 8.191 8.191 8.906 -0.715 RESID 24 (D): N 118.399 118.399 120.331 -1.932 RESID 24 (D): HA 4.591 4.591 4.661 -0.070 RESID 24 (D): CA 55.687 55.687 56.641 -0.954 RESID 24 (D): CB 39.538 39.538 40.933 -1.395 RESID 24 (D): H 7.746 7.746 8.432 -0.686 RESID 25 (W): N 120.253 120.253 119.417 0.836 RESID 25 (W): HA 4.671 4.671 4.680 -0.009 RESID 25 (W): CA 54.658 54.658 57.554 -2.896 RESID 25 (W): CB 31.044 31.044 30.113 0.931 RESID 25 (W): H 7.962 7.962 8.074 -0.112 RESID 26 (K): N 114.205 114.205 115.989 -1.784 RESID 26 (K): HA 3.910 3.910 4.150 -0.240 RESID 26 (K): CA 56.647 56.647 57.236 -0.589 RESID 26 (K): CB 27.985 27.985 29.367 -1.382 RESID 26 (K): H 8.161 8.161 8.383 -0.222 RESID 27 (Y): N 111.730 111.730 112.844 -1.114 RESID 27 (Y): HA 5.522 5.522 5.005 0.517 RESID 27 (Y): CA 55.854 55.854 55.478 0.376 RESID 27 (Y): CB 41.270 41.270 40.521 0.749 RESID 27 (Y): H 6.879 6.879 7.926 -1.047 RESID 28 (C): N 119.698 119.698 120.352 -0.654 RESID 28 (C): HA 4.863 4.863 4.374 0.489 RESID 28 (C): CA 55.737 55.737 60.164 -4.427 RESID 28 (C): CB 41.013 41.013 27.433 13.580 RESID 28 (C): H 8.916 8.916 8.568 0.348 RESID 29 (A): N 128.521 128.521 123.879 4.642 RESID 29 (A): HA 4.644 4.644 4.434 0.210 RESID 29 (A): CA 50.518 50.518 50.942 -0.424 RESID 29 (A): CB 23.048 23.048 21.619 1.429 RESID 29 (A): H 9.484 9.484 8.014 1.470 RESID 30 (W): N 120.346 120.346 123.042 -2.696 RESID 30 (W): HA 4.746 4.746 4.529 0.216 RESID 30 (W): CB 29.998 29.998 30.440 -0.442 RESID 30 (W): H 7.950 7.950 8.669 -0.719 RESID 31 (D): N 123.675 123.675 118.121 5.554 RESID 31 (D): HA 4.642 4.642 4.288 0.354 RESID 31 (D): CA 55.142 55.142 55.221 -0.079 RESID 31 (D): CB 38.948 38.948 39.813 -0.865 RESID 31 (D): H 8.669 8.669 9.127 -0.458 RESID 32 (G): N 109.050 109.050 106.365 2.685 RESID 32 (G): CA 45.546 45.546 44.850 0.696 RESID 32 (G): H 7.944 7.944 8.015 -0.071 RESID 33 (T): N 112.503 112.503 115.372 -2.869 RESID 33 (T): HA 4.316 4.316 3.976 0.340 RESID 33 (T): CA 62.025 62.025 63.097 -1.072 RESID 33 (T): CB 69.946 69.946 69.173 0.773 RESID 33 (T): H 7.944 7.944 7.973 -0.029 RESID 34 (F): N 121.576 121.576 123.846 -2.270 RESID 34 (F): HA 4.624 4.624 4.755 -0.131 RESID 34 (F): CA 57.395 57.395 57.432 -0.037 RESID 34 (F): CB 40.002 40.002 38.370 1.631 RESID 34 (F): H 8.067 8.067 8.708 -0.641 N HA C CA CB H RESID 3 (R): 0.184 -0.145 ----- 0.776 -1.540 0.292 RESID 4 (Y): 6.187 -0.344 ----- -0.002 0.373 0.861 RESID 5 (L): 0.763 -0.448 ----- -0.705 -0.006 -1.771 RESID 6 (F): 3.640 -0.824 ----- 1.074 -2.405 0.258 RESID 7 (G): 3.264 ----- ----- -0.256 ----- 1.364 RESID 8 (G): 2.712 ----- ----- 1.639 ----- 1.140 RESID 9 (C): -1.543 -0.034 ----- -2.839 16.067 -0.170 RESID 10 (S): -0.724 0.063 ----- -0.578 -0.065 0.446 RESID 11 (S): -0.021 -0.069 ----- 0.327 1.046 0.136 RESID 12 (T): 7.921 -0.325 ----- 3.527 0.421 0.743 RESID 13 (S): 4.949 -0.206 ----- 0.362 0.235 0.711 RESID 14 (D): -3.228 -0.341 ----- -0.915 -3.734 0.979 RESID 15 (C): -1.079 0.759 ----- -6.548 15.245 0.494 RESID 16 (C): -2.906 0.147 ----- -4.832 11.556 0.419 RESID 17 (K): -3.022 -0.273 ----- 3.183 1.216 -0.190 RESID 18 (H): 0.020 -0.027 ----- 1.556 -1.280 0.346 RESID 19 (L): 1.789 0.105 ----- 1.315 -1.690 0.365 RESID 20 (S): -1.730 0.299 ----- -0.365 0.953 0.942 RESID 21 (C): -2.158 0.311 ----- -5.306 14.608 -0.175 RESID 22 (R): 3.386 -0.465 ----- 1.375 -1.182 -0.145 RESID 23 (S): -0.963 -0.055 ----- 1.049 0.656 -0.715 RESID 24 (D): -1.932 -0.070 ----- -0.954 -1.395 -0.686 RESID 25 (W): 0.836 -0.009 ----- -2.896 0.931 -0.112 RESID 26 (K): -1.784 -0.240 ----- -0.589 -1.382 -0.222 RESID 27 (Y): -1.114 0.517 ----- 0.376 0.749 -1.047 RESID 28 (C): -0.654 0.489 ----- -4.427 13.580 0.348 RESID 29 (A): 4.642 0.210 ----- -0.424 1.429 1.470 RESID 30 (W): -2.696 0.216 ----- ----- -0.442 -0.719 RESID 31 (D): 5.554 0.354 ----- -0.079 -0.865 -0.458 RESID 32 (G): 2.685 ----- ----- 0.696 ----- -0.071 RESID 33 (T): -2.869 0.340 ----- -1.072 0.773 -0.029 RESID 34 (F): -2.270 -0.131 ----- -0.037 1.631 -0.641 DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 33 Average Difference: -0.567 +/- 3.023 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 36 Average Difference: -0.029 +/- 0.372 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: 2.354 ppm Count: 32 Average Difference: 0.572 +/- 2.320 ppm DATA CS_STAT_INFO CB RMS: 6.424 ppm Count: 30 Average Difference: -2.620 +/- 5.966 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 33 Average Difference: -0.132 +/- 0.710 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 120.122 0.777 RESID 2 (C): HA 4.658 4.658 5.458 -0.800 RESID 2 (C): CA 54.925 54.925 57.119 -2.194 RESID 2 (C): CB 41.735 41.735 29.337 12.398 RESID 2 (C): H 8.654 8.654 8.504 0.150 RESID 3 (R): N 120.390 120.390 120.296 0.094 RESID 3 (R): HA 4.429 4.429 4.597 -0.168 RESID 3 (R): CA 55.196 55.196 54.369 0.827 RESID 3 (R): CB 31.600 31.600 33.136 -1.536 RESID 3 (R): H 8.889 8.889 8.666 0.223 RESID 4 (Y): N 122.181 122.181 117.224 4.957 RESID 4 (Y): HA 4.250 4.250 4.511 -0.261 RESID 4 (Y): CA 55.999 55.999 56.278 -0.279 RESID 4 (Y): CB 39.026 39.026 38.577 0.450 RESID 4 (Y): H 8.224 8.224 7.430 0.794 RESID 5 (L): N 121.370 121.370 120.721 0.649 RESID 5 (L): HA 3.367 3.367 3.703 -0.336 RESID 5 (L): CA 56.665 56.665 57.327 -0.662 RESID 5 (L): CB 42.253 42.253 41.739 0.514 RESID 5 (L): H 6.651 6.651 8.336 -1.685 RESID 6 (F): N 117.688 117.688 113.312 4.376 RESID 6 (F): HA 3.768 3.768 4.638 -0.870 RESID 6 (F): CA 60.279 60.279 58.873 1.406 RESID 6 (F): CB 36.071 36.071 38.641 -2.570 RESID 6 (F): H 8.869 8.869 8.239 0.630 RESID 7 (G): N 110.878 110.878 107.559 3.319 RESID 7 (G): CA 45.380 45.380 45.380 0.000 RESID 7 (G): H 9.113 9.113 7.704 1.409 RESID 8 (G): N 111.369 111.369 107.325 4.044 RESID 8 (G): CA 46.075 46.075 44.484 1.591 RESID 8 (G): H 8.729 8.729 7.662 1.067 RESID 9 (C): N 115.842 115.842 117.874 -2.032 RESID 9 (C): HA 4.948 4.948 5.028 -0.080 RESID 9 (C): CA 53.667 53.667 56.327 -2.660 RESID 9 (C): CB 47.288 47.288 30.809 16.479 RESID 9 (C): H 7.894 7.894 8.002 -0.108 RESID 10 (S): N 113.651 113.651 116.215 -2.564 RESID 10 (S): HA 4.591 4.591 4.633 -0.042 RESID 10 (S): CA 58.794 58.794 58.703 0.091 RESID 10 (S): CB 64.468 64.468 64.561 -0.093 RESID 10 (S): H 8.986 8.986 8.504 0.482 RESID 11 (S): N 115.967 115.967 113.730 2.237 RESID 11 (S): HA 4.668 4.668 4.749 -0.081 RESID 11 (S): CA 56.868 56.868 56.140 0.728 RESID 11 (S): CB 65.742 65.742 64.310 1.432 RESID 11 (S): H 8.009 8.009 7.579 0.430 RESID 12 (T): N 123.963 123.963 115.749 8.214 RESID 12 (T): HA 3.808 3.808 4.148 -0.340 RESID 12 (T): CA 67.368 67.368 64.400 2.967 RESID 12 (T): CB 69.100 69.100 68.258 0.841 RESID 12 (T): H 9.412 9.412 8.692 0.720 RESID 13 (S): N 121.263 121.263 117.220 4.043 RESID 13 (S): HA 4.012 4.012 4.255 -0.243 RESID 13 (S): CA 60.968 60.968 60.926 0.042 RESID 13 (S): CB 62.880 62.880 62.763 0.117 RESID 13 (S): H 8.728 8.728 7.870 0.858 RESID 14 (D): N 118.050 118.050 120.541 -2.491 RESID 14 (D): HA 4.237 4.237 4.558 -0.321 RESID 14 (D): CA 54.990 54.990 56.770 -1.780 RESID 14 (D): CB 37.416 37.416 41.469 -4.053 RESID 14 (D): H 8.619 8.619 7.648 0.971 RESID 15 (C): N 117.779 117.779 119.037 -1.258 RESID 15 (C): HA 5.121 5.121 4.341 0.780 RESID 15 (C): CA 53.598 53.598 60.154 -6.556 RESID 15 (C): CB 40.960 40.960 26.079 14.881 RESID 15 (C): H 8.058 8.058 7.638 0.420 RESID 16 (C): N 120.718 120.718 123.268 -2.550 RESID 16 (C): HA 4.580 4.580 4.447 0.133 RESID 16 (C): CA 53.616 53.616 58.786 -5.170 RESID 16 (C): CB 39.385 39.385 27.770 11.615 RESID 16 (C): H 9.093 9.093 8.784 0.309 RESID 17 (K): N 117.710 117.710 121.424 -3.714 RESID 17 (K): HA 3.939 3.939 4.102 -0.163 RESID 17 (K): CA 58.078 58.078 54.737 3.341 RESID 17 (K): CB 32.479 32.479 31.593 0.886 RESID 17 (K): H 7.907 7.907 8.061 -0.154 RESID 18 (H): N 112.192 112.192 111.254 0.938 RESID 18 (H): HA 4.200 4.200 4.187 0.013 RESID 18 (H): CA 57.848 57.848 56.436 1.412 RESID 18 (H): CB 26.901 26.901 27.463 -0.562 RESID 18 (H): H 8.578 8.578 7.948 0.630 RESID 19 (L): N 118.755 118.755 117.045 1.710 RESID 19 (L): HA 5.056 5.056 4.849 0.207 RESID 19 (L): CA 54.039 54.039 52.877 1.162 RESID 19 (L): CB 44.366 44.366 44.554 -0.188 RESID 19 (L): H 7.894 7.894 7.390 0.504 RESID 20 (S): N 113.497 113.497 113.971 -0.474 RESID 20 (S): HA 4.848 4.848 4.614 0.234 RESID 20 (S): CA 56.143 56.143 56.688 -0.545 RESID 20 (S): CB 65.870 65.870 64.712 1.158 RESID 20 (S): H 9.339 9.339 8.399 0.940 RESID 21 (C): N 123.504 123.504 125.408 -1.904 RESID 21 (C): HA 4.638 4.638 4.224 0.414 RESID 21 (C): CA 53.379 53.379 59.076 -5.697 RESID 21 (C): CB 41.159 41.159 25.869 15.290 RESID 21 (C): H 8.700 8.700 8.944 -0.244 RESID 22 (R): N 131.352 131.352 128.551 2.801 RESID 22 (R): HA 4.184 4.184 4.470 -0.286 RESID 22 (R): CA 56.079 56.079 55.525 0.554 RESID 22 (R): CB 30.375 30.375 31.009 -0.633 RESID 22 (R): H 8.425 8.425 8.240 0.185 RESID 23 (S): N 116.579 116.579 116.777 -0.198 RESID 23 (S): HA 4.259 4.259 4.297 -0.038 RESID 23 (S): CA 60.879 60.879 60.019 0.860 RESID 23 (S): CB 63.926 63.926 63.226 0.700 RESID 23 (S): H 8.191 8.191 8.775 -0.584 RESID 24 (D): N 118.399 118.399 121.310 -2.911 RESID 24 (D): HA 4.591 4.591 4.679 -0.088 RESID 24 (D): CA 55.687 55.687 56.998 -1.311 RESID 24 (D): CB 39.538 39.538 40.902 -1.364 RESID 24 (D): H 7.746 7.746 8.701 -0.955 RESID 25 (W): N 120.253 120.253 118.609 1.644 RESID 25 (W): HA 4.671 4.671 4.668 0.003 RESID 25 (W): CA 54.658 54.658 57.529 -2.871 RESID 25 (W): CB 31.044 31.044 30.250 0.794 RESID 25 (W): H 7.962 7.962 8.045 -0.083 RESID 26 (K): N 114.205 114.205 116.122 -1.917 RESID 26 (K): HA 3.910 3.910 4.139 -0.229 RESID 26 (K): CA 56.647 56.647 57.247 -0.600 RESID 26 (K): CB 27.985 27.985 29.367 -1.382 RESID 26 (K): H 8.161 8.161 8.354 -0.193 RESID 27 (Y): N 111.730 111.730 113.748 -2.018 RESID 27 (Y): HA 5.522 5.522 5.037 0.485 RESID 27 (Y): CA 55.854 55.854 55.763 0.091 RESID 27 (Y): CB 41.270 41.270 40.690 0.580 RESID 27 (Y): H 6.879 6.879 7.938 -1.059 RESID 28 (C): N 119.698 119.698 121.234 -1.536 RESID 28 (C): HA 4.863 4.863 4.294 0.569 RESID 28 (C): CA 55.737 55.737 60.320 -4.583 RESID 28 (C): CB 41.013 41.013 27.074 13.939 RESID 28 (C): H 8.916 8.916 8.489 0.427 RESID 29 (A): N 128.521 128.521 124.775 3.746 RESID 29 (A): HA 4.644 4.644 4.402 0.242 RESID 29 (A): CA 50.518 50.518 50.709 -0.191 RESID 29 (A): CB 23.048 23.048 21.782 1.266 RESID 29 (A): H 9.484 9.484 8.010 1.474 RESID 30 (W): N 120.346 120.346 122.848 -2.502 RESID 30 (W): HA 4.746 4.746 4.521 0.225 RESID 30 (W): CB 29.998 29.998 30.188 -0.190 RESID 30 (W): H 7.950 7.950 8.447 -0.497 RESID 31 (D): N 123.675 123.675 117.116 6.559 RESID 31 (D): HA 4.642 4.642 4.240 0.402 RESID 31 (D): CA 55.142 55.142 54.595 0.547 RESID 31 (D): CB 38.948 38.948 38.433 0.515 RESID 31 (D): H 8.669 8.669 9.202 -0.533 RESID 32 (G): N 109.050 109.050 106.901 2.149 RESID 32 (G): CA 45.546 45.546 44.830 0.716 RESID 32 (G): H 7.944 7.944 7.823 0.121 RESID 33 (T): N 112.503 112.503 110.552 1.951 RESID 33 (T): HA 4.316 4.316 4.062 0.254 RESID 33 (T): CA 62.025 62.025 62.292 -0.267 RESID 33 (T): CB 69.946 69.946 69.462 0.484 RESID 33 (T): H 7.944 7.944 7.959 -0.015 RESID 34 (F): N 121.576 121.576 122.816 -1.240 RESID 34 (F): HA 4.624 4.624 4.825 -0.201 RESID 34 (F): CA 57.395 57.395 57.378 0.017 RESID 34 (F): CB 40.002 40.002 38.813 1.189 RESID 34 (F): H 8.067 8.067 8.587 -0.520 N HA C CA CB H RESID 3 (R): 0.094 -0.168 ----- 0.827 -1.536 0.223 RESID 4 (Y): 4.957 -0.261 ----- -0.279 0.450 0.794 RESID 5 (L): 0.649 -0.336 ----- -0.662 0.514 -1.685 RESID 6 (F): 4.376 -0.870 ----- 1.406 -2.570 0.630 RESID 7 (G): 3.319 ----- ----- 0.000 ----- 1.409 RESID 8 (G): 4.044 ----- ----- 1.591 ----- 1.067 RESID 9 (C): -2.032 -0.080 ----- -2.660 16.479 -0.108 RESID 10 (S): -2.564 -0.042 ----- 0.091 -0.093 0.482 RESID 11 (S): 2.237 -0.081 ----- 0.728 1.432 0.430 RESID 12 (T): 8.214 -0.340 ----- 2.967 0.841 0.720 RESID 13 (S): 4.043 -0.243 ----- 0.042 0.117 0.858 RESID 14 (D): -2.491 -0.321 ----- -1.780 -4.053 0.971 RESID 15 (C): -1.258 0.780 ----- -6.556 14.881 0.420 RESID 16 (C): -2.550 0.133 ----- -5.170 11.615 0.309 RESID 17 (K): -3.714 -0.163 ----- 3.341 0.886 -0.154 RESID 18 (H): 0.938 0.013 ----- 1.412 -0.562 0.630 RESID 19 (L): 1.710 0.207 ----- 1.162 -0.188 0.504 RESID 20 (S): -0.474 0.234 ----- -0.545 1.158 0.940 RESID 21 (C): -1.904 0.414 ----- -5.697 15.290 -0.244 RESID 22 (R): 2.801 -0.286 ----- 0.554 -0.633 0.185 RESID 23 (S): -0.198 -0.038 ----- 0.860 0.700 -0.584 RESID 24 (D): -2.911 -0.088 ----- -1.311 -1.364 -0.955 RESID 25 (W): 1.644 0.003 ----- -2.871 0.794 -0.083 RESID 26 (K): -1.917 -0.229 ----- -0.600 -1.382 -0.193 RESID 27 (Y): -2.018 0.485 ----- 0.091 0.580 -1.059 RESID 28 (C): -1.536 0.569 ----- -4.583 13.939 0.427 RESID 29 (A): 3.746 0.242 ----- -0.191 1.266 1.474 RESID 30 (W): -2.502 0.225 ----- ----- -0.190 -0.497 RESID 31 (D): 6.559 0.402 ----- 0.547 0.515 -0.533 RESID 32 (G): 2.149 ----- ----- 0.716 ----- 0.121 RESID 33 (T): 1.951 0.254 ----- -0.267 0.484 -0.015 RESID 34 (F): -1.240 -0.201 ----- 0.017 1.189 -0.520 DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 33 Average Difference: -0.755 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 36 Average Difference: -0.041 +/- 0.382 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: 2.374 ppm Count: 32 Average Difference: 0.594 +/- 2.335 ppm DATA CS_STAT_INFO CB RMS: 6.455 ppm Count: 30 Average Difference: -2.765 +/- 5.932 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 33 Average Difference: -0.185 +/- 0.709 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 118.447 2.452 RESID 2 (C): HA 4.658 4.658 5.534 -0.876 RESID 2 (C): CA 54.925 54.925 57.104 -2.179 RESID 2 (C): CB 41.735 41.735 29.748 11.987 RESID 2 (C): H 8.654 8.654 8.305 0.349 RESID 3 (R): N 120.390 120.390 120.170 0.220 RESID 3 (R): HA 4.429 4.429 4.624 -0.195 RESID 3 (R): CA 55.196 55.196 54.339 0.857 RESID 3 (R): CB 31.600 31.600 33.194 -1.594 RESID 3 (R): H 8.889 8.889 8.677 0.212 RESID 4 (Y): N 122.181 122.181 117.226 4.955 RESID 4 (Y): HA 4.250 4.250 4.560 -0.310 RESID 4 (Y): CA 55.999 55.999 56.234 -0.235 RESID 4 (Y): CB 39.026 39.026 38.633 0.393 RESID 4 (Y): H 8.224 8.224 7.439 0.785 RESID 5 (L): N 121.370 121.370 120.672 0.698 RESID 5 (L): HA 3.367 3.367 3.741 -0.374 RESID 5 (L): CA 56.665 56.665 57.338 -0.673 RESID 5 (L): CB 42.253 42.253 41.805 0.448 RESID 5 (L): H 6.651 6.651 8.389 -1.738 RESID 6 (F): N 117.688 117.688 113.744 3.944 RESID 6 (F): HA 3.768 3.768 4.627 -0.859 RESID 6 (F): CA 60.279 60.279 59.023 1.256 RESID 6 (F): CB 36.071 36.071 38.733 -2.662 RESID 6 (F): H 8.869 8.869 8.290 0.579 RESID 7 (G): N 110.878 110.878 107.568 3.310 RESID 7 (G): CA 45.380 45.380 45.544 -0.164 RESID 7 (G): H 9.113 9.113 7.721 1.392 RESID 8 (G): N 111.369 111.369 107.926 3.443 RESID 8 (G): CA 46.075 46.075 44.513 1.562 RESID 8 (G): H 8.729 8.729 7.814 0.915 RESID 9 (C): N 115.842 115.842 119.429 -3.587 RESID 9 (C): HA 4.948 4.948 5.159 -0.211 RESID 9 (C): CA 53.667 53.667 55.964 -2.297 RESID 9 (C): CB 47.288 47.288 31.660 15.627 RESID 9 (C): H 7.894 7.894 7.784 0.110 RESID 10 (S): N 113.651 113.651 114.437 -0.786 RESID 10 (S): HA 4.591 4.591 4.583 0.008 RESID 10 (S): CA 58.794 58.794 59.039 -0.245 RESID 10 (S): CB 64.468 64.468 64.722 -0.254 RESID 10 (S): H 8.986 8.986 8.621 0.365 RESID 11 (S): N 115.967 115.967 116.619 -0.652 RESID 11 (S): HA 4.668 4.668 4.758 -0.090 RESID 11 (S): CA 56.868 56.868 56.433 0.435 RESID 11 (S): CB 65.742 65.742 64.679 1.063 RESID 11 (S): H 8.009 8.009 7.471 0.538 RESID 12 (T): N 123.963 123.963 116.304 7.659 RESID 12 (T): HA 3.808 3.808 4.140 -0.332 RESID 12 (T): CA 67.368 67.368 64.079 3.289 RESID 12 (T): CB 69.100 69.100 68.487 0.613 RESID 12 (T): H 9.412 9.412 8.722 0.690 RESID 13 (S): N 121.263 121.263 116.149 5.114 RESID 13 (S): HA 4.012 4.012 4.179 -0.167 RESID 13 (S): CA 60.968 60.968 60.578 0.390 RESID 13 (S): CB 62.880 62.880 62.878 0.002 RESID 13 (S): H 8.728 8.728 7.678 1.050 RESID 14 (D): N 118.050 118.050 121.296 -3.246 RESID 14 (D): HA 4.237 4.237 4.571 -0.334 RESID 14 (D): CA 54.990 54.990 56.589 -1.599 RESID 14 (D): CB 37.416 37.416 41.593 -4.177 RESID 14 (D): H 8.619 8.619 7.614 1.005 RESID 15 (C): N 117.779 117.779 119.083 -1.304 RESID 15 (C): HA 5.121 5.121 4.354 0.767 RESID 15 (C): CA 53.598 53.598 60.197 -6.599 RESID 15 (C): CB 40.960 40.960 25.906 15.054 RESID 15 (C): H 8.058 8.058 7.644 0.414 RESID 16 (C): N 120.718 120.718 123.491 -2.773 RESID 16 (C): HA 4.580 4.580 4.429 0.151 RESID 16 (C): CA 53.616 53.616 58.830 -5.214 RESID 16 (C): CB 39.385 39.385 27.840 11.545 RESID 16 (C): H 9.093 9.093 8.853 0.240 RESID 17 (K): N 117.710 117.710 121.576 -3.866 RESID 17 (K): HA 3.939 3.939 4.455 -0.516 RESID 17 (K): CA 58.078 58.078 54.893 3.185 RESID 17 (K): CB 32.479 32.479 31.862 0.617 RESID 17 (K): H 7.907 7.907 8.215 -0.308 RESID 18 (H): N 112.192 112.192 111.760 0.432 RESID 18 (H): HA 4.200 4.200 4.249 -0.049 RESID 18 (H): CA 57.848 57.848 56.297 1.551 RESID 18 (H): CB 26.901 26.901 27.487 -0.586 RESID 18 (H): H 8.578 8.578 8.026 0.552 RESID 19 (L): N 118.755 118.755 117.338 1.417 RESID 19 (L): HA 5.056 5.056 4.914 0.142 RESID 19 (L): CA 54.039 54.039 53.210 0.829 RESID 19 (L): CB 44.366 44.366 44.530 -0.164 RESID 19 (L): H 7.894 7.894 7.538 0.356 RESID 20 (S): N 113.497 113.497 115.464 -1.967 RESID 20 (S): HA 4.848 4.848 4.556 0.292 RESID 20 (S): CA 56.143 56.143 57.345 -1.202 RESID 20 (S): CB 65.870 65.870 64.994 0.876 RESID 20 (S): H 9.339 9.339 8.486 0.853 RESID 21 (C): N 123.504 123.504 125.609 -2.105 RESID 21 (C): HA 4.638 4.638 4.359 0.279 RESID 21 (C): CA 53.379 53.379 58.868 -5.489 RESID 21 (C): CB 41.159 41.159 26.176 14.983 RESID 21 (C): H 8.700 8.700 8.934 -0.234 RESID 22 (R): N 131.352 131.352 128.210 3.142 RESID 22 (R): HA 4.184 4.184 4.506 -0.322 RESID 22 (R): CA 56.079 56.079 55.664 0.415 RESID 22 (R): CB 30.375 30.375 31.456 -1.081 RESID 22 (R): H 8.425 8.425 7.884 0.541 RESID 23 (S): N 116.579 116.579 116.413 0.166 RESID 23 (S): HA 4.259 4.259 4.258 0.001 RESID 23 (S): CA 60.879 60.879 60.306 0.573 RESID 23 (S): CB 63.926 63.926 63.205 0.721 RESID 23 (S): H 8.191 8.191 8.820 -0.629 RESID 24 (D): N 118.399 118.399 120.990 -2.591 RESID 24 (D): HA 4.591 4.591 4.634 -0.043 RESID 24 (D): CA 55.687 55.687 56.721 -1.034 RESID 24 (D): CB 39.538 39.538 41.130 -1.593 RESID 24 (D): H 7.746 7.746 8.592 -0.846 RESID 25 (W): N 120.253 120.253 118.434 1.819 RESID 25 (W): HA 4.671 4.671 4.718 -0.047 RESID 25 (W): CA 54.658 54.658 57.303 -2.645 RESID 25 (W): CB 31.044 31.044 30.373 0.670 RESID 25 (W): H 7.962 7.962 8.046 -0.084 RESID 26 (K): N 114.205 114.205 116.302 -2.097 RESID 26 (K): HA 3.910 3.910 4.145 -0.235 RESID 26 (K): CA 56.647 56.647 57.292 -0.645 RESID 26 (K): CB 27.985 27.985 29.391 -1.406 RESID 26 (K): H 8.161 8.161 8.374 -0.213 RESID 27 (Y): N 111.730 111.730 113.806 -2.076 RESID 27 (Y): HA 5.522 5.522 4.993 0.529 RESID 27 (Y): CA 55.854 55.854 55.684 0.170 RESID 27 (Y): CB 41.270 41.270 40.649 0.621 RESID 27 (Y): H 6.879 6.879 7.876 -0.997 RESID 28 (C): N 119.698 119.698 122.073 -2.375 RESID 28 (C): HA 4.863 4.863 4.273 0.590 RESID 28 (C): CA 55.737 55.737 60.446 -4.709 RESID 28 (C): CB 41.013 41.013 26.779 14.234 RESID 28 (C): H 8.916 8.916 8.537 0.379 RESID 29 (A): N 128.521 128.521 125.581 2.940 RESID 29 (A): HA 4.644 4.644 4.409 0.235 RESID 29 (A): CA 50.518 50.518 50.521 -0.003 RESID 29 (A): CB 23.048 23.048 21.738 1.310 RESID 29 (A): H 9.484 9.484 8.065 1.419 RESID 30 (W): N 120.346 120.346 122.942 -2.596 RESID 30 (W): HA 4.746 4.746 4.537 0.209 RESID 30 (W): CB 29.998 29.998 30.190 -0.192 RESID 30 (W): H 7.950 7.950 8.462 -0.512 RESID 31 (D): N 123.675 123.675 117.001 6.674 RESID 31 (D): HA 4.642 4.642 4.264 0.378 RESID 31 (D): CA 55.142 55.142 54.616 0.526 RESID 31 (D): CB 38.948 38.948 38.398 0.551 RESID 31 (D): H 8.669 8.669 9.245 -0.576 RESID 32 (G): N 109.050 109.050 107.182 1.868 RESID 32 (G): CA 45.546 45.546 44.993 0.553 RESID 32 (G): H 7.944 7.944 7.906 0.038 RESID 33 (T): N 112.503 112.503 115.948 -3.445 RESID 33 (T): HA 4.316 4.316 4.148 0.168 RESID 33 (T): CA 62.025 62.025 63.419 -1.394 RESID 33 (T): CB 69.946 69.946 69.194 0.752 RESID 33 (T): H 7.944 7.944 7.944 -0.000 RESID 34 (F): N 121.576 121.576 120.175 1.401 RESID 34 (F): HA 4.624 4.624 4.760 -0.136 RESID 34 (F): CA 57.395 57.395 57.746 -0.351 RESID 34 (F): CB 40.002 40.002 40.943 -0.941 RESID 34 (F): H 8.067 8.067 8.404 -0.337 N HA C CA CB H RESID 3 (R): 0.220 -0.195 ----- 0.857 -1.594 0.212 RESID 4 (Y): 4.955 -0.310 ----- -0.235 0.393 0.785 RESID 5 (L): 0.698 -0.374 ----- -0.673 0.448 -1.738 RESID 6 (F): 3.944 -0.859 ----- 1.256 -2.662 0.579 RESID 7 (G): 3.310 ----- ----- -0.164 ----- 1.392 RESID 8 (G): 3.443 ----- ----- 1.562 ----- 0.915 RESID 9 (C): -3.587 -0.211 ----- -2.297 15.627 0.110 RESID 10 (S): -0.786 0.008 ----- -0.245 -0.254 0.365 RESID 11 (S): -0.652 -0.090 ----- 0.435 1.063 0.538 RESID 12 (T): 7.659 -0.332 ----- 3.289 0.613 0.690 RESID 13 (S): 5.114 -0.167 ----- 0.390 0.002 1.050 RESID 14 (D): -3.246 -0.334 ----- -1.599 -4.177 1.005 RESID 15 (C): -1.304 0.767 ----- -6.599 15.054 0.414 RESID 16 (C): -2.773 0.151 ----- -5.214 11.545 0.240 RESID 17 (K): -3.866 -0.516 ----- 3.185 0.617 -0.308 RESID 18 (H): 0.432 -0.049 ----- 1.551 -0.586 0.552 RESID 19 (L): 1.417 0.142 ----- 0.829 -0.164 0.356 RESID 20 (S): -1.967 0.292 ----- -1.202 0.876 0.853 RESID 21 (C): -2.105 0.279 ----- -5.489 14.983 -0.234 RESID 22 (R): 3.142 -0.322 ----- 0.415 -1.081 0.541 RESID 23 (S): 0.166 0.001 ----- 0.573 0.721 -0.629 RESID 24 (D): -2.591 -0.043 ----- -1.034 -1.593 -0.846 RESID 25 (W): 1.819 -0.047 ----- -2.645 0.670 -0.084 RESID 26 (K): -2.097 -0.235 ----- -0.645 -1.406 -0.213 RESID 27 (Y): -2.076 0.529 ----- 0.170 0.621 -0.997 RESID 28 (C): -2.375 0.590 ----- -4.709 14.234 0.379 RESID 29 (A): 2.940 0.235 ----- -0.003 1.310 1.419 RESID 30 (W): -2.596 0.209 ----- ----- -0.192 -0.512 RESID 31 (D): 6.674 0.378 ----- 0.526 0.551 -0.576 RESID 32 (G): 1.868 ----- ----- 0.553 ----- 0.038 RESID 33 (T): -3.445 0.168 ----- -1.394 0.752 -0.000 RESID 34 (F): 1.401 -0.136 ----- -0.351 -0.941 -0.337 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 33 Average Difference: -0.491 +/- 3.148 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 36 Average Difference: -0.014 +/- 0.391 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: 2.362 ppm Count: 32 Average Difference: 0.659 +/- 2.304 ppm DATA CS_STAT_INFO CB RMS: 6.366 ppm Count: 30 Average Difference: -2.581 +/- 5.920 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 33 Average Difference: -0.191 +/- 0.698 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 122.399 -1.500 RESID 2 (C): HA 4.658 4.658 5.124 -0.466 RESID 2 (C): CA 54.925 54.925 57.555 -2.630 RESID 2 (C): CB 41.735 41.735 28.147 13.588 RESID 2 (C): H 8.654 8.654 8.613 0.041 RESID 3 (R): N 120.390 120.390 119.833 0.557 RESID 3 (R): HA 4.429 4.429 4.577 -0.148 RESID 3 (R): CA 55.196 55.196 54.479 0.717 RESID 3 (R): CB 31.600 31.600 33.081 -1.481 RESID 3 (R): H 8.889 8.889 8.646 0.243 RESID 4 (Y): N 122.181 122.181 117.193 4.988 RESID 4 (Y): HA 4.250 4.250 4.501 -0.251 RESID 4 (Y): CA 55.999 55.999 56.229 -0.230 RESID 4 (Y): CB 39.026 39.026 38.508 0.518 RESID 4 (Y): H 8.224 8.224 7.420 0.804 RESID 5 (L): N 121.370 121.370 120.602 0.768 RESID 5 (L): HA 3.367 3.367 3.732 -0.365 RESID 5 (L): CA 56.665 56.665 57.227 -0.562 RESID 5 (L): CB 42.253 42.253 41.645 0.607 RESID 5 (L): H 6.651 6.651 8.226 -1.575 RESID 6 (F): N 117.688 117.688 113.088 4.600 RESID 6 (F): HA 3.768 3.768 4.724 -0.956 RESID 6 (F): CA 60.279 60.279 58.182 2.097 RESID 6 (F): CB 36.071 36.071 38.304 -2.233 RESID 6 (F): H 8.869 8.869 7.873 0.996 RESID 7 (G): N 110.878 110.878 107.649 3.229 RESID 7 (G): CA 45.380 45.380 45.420 -0.041 RESID 7 (G): H 9.113 9.113 7.703 1.410 RESID 8 (G): N 111.369 111.369 107.388 3.981 RESID 8 (G): CA 46.075 46.075 44.507 1.568 RESID 8 (G): H 8.729 8.729 7.716 1.013 RESID 9 (C): N 115.842 115.842 118.583 -2.741 RESID 9 (C): HA 4.948 4.948 5.127 -0.179 RESID 9 (C): CA 53.667 53.667 56.533 -2.866 RESID 9 (C): CB 47.288 47.288 31.324 15.964 RESID 9 (C): H 7.894 7.894 7.982 -0.088 RESID 10 (S): N 113.651 113.651 115.927 -2.276 RESID 10 (S): HA 4.591 4.591 4.596 -0.005 RESID 10 (S): CA 58.794 58.794 59.026 -0.232 RESID 10 (S): CB 64.468 64.468 64.856 -0.388 RESID 10 (S): H 8.986 8.986 8.541 0.445 RESID 11 (S): N 115.967 115.967 115.992 -0.025 RESID 11 (S): HA 4.668 4.668 4.793 -0.125 RESID 11 (S): CA 56.868 56.868 56.437 0.431 RESID 11 (S): CB 65.742 65.742 64.514 1.228 RESID 11 (S): H 8.009 8.009 7.641 0.368 RESID 12 (T): N 123.963 123.963 115.430 8.533 RESID 12 (T): HA 3.808 3.808 4.155 -0.347 RESID 12 (T): CA 67.368 67.368 63.843 3.525 RESID 12 (T): CB 69.100 69.100 68.727 0.373 RESID 12 (T): H 9.412 9.412 8.703 0.709 RESID 13 (S): N 121.263 121.263 116.163 5.100 RESID 13 (S): HA 4.012 4.012 4.152 -0.140 RESID 13 (S): CA 60.968 60.968 60.558 0.410 RESID 13 (S): CB 62.880 62.880 62.825 0.055 RESID 13 (S): H 8.728 8.728 7.695 1.033 RESID 14 (D): N 118.050 118.050 121.483 -3.433 RESID 14 (D): HA 4.237 4.237 4.590 -0.353 RESID 14 (D): CA 54.990 54.990 56.195 -1.205 RESID 14 (D): CB 37.416 37.416 41.535 -4.119 RESID 14 (D): H 8.619 8.619 7.701 0.918 RESID 15 (C): N 117.779 117.779 119.168 -1.389 RESID 15 (C): HA 5.121 5.121 4.318 0.803 RESID 15 (C): CA 53.598 53.598 60.194 -6.596 RESID 15 (C): CB 40.960 40.960 25.961 14.999 RESID 15 (C): H 8.058 8.058 7.628 0.430 RESID 16 (C): N 120.718 120.718 123.438 -2.720 RESID 16 (C): HA 4.580 4.580 4.491 0.089 RESID 16 (C): CA 53.616 53.616 58.678 -5.062 RESID 16 (C): CB 39.385 39.385 27.924 11.460 RESID 16 (C): H 9.093 9.093 8.774 0.319 RESID 17 (K): N 117.710 117.710 121.229 -3.519 RESID 17 (K): HA 3.939 3.939 4.487 -0.548 RESID 17 (K): CA 58.078 58.078 55.262 2.816 RESID 17 (K): CB 32.479 32.479 31.540 0.939 RESID 17 (K): H 7.907 7.907 8.204 -0.297 RESID 18 (H): N 112.192 112.192 114.276 -2.084 RESID 18 (H): HA 4.200 4.200 4.223 -0.023 RESID 18 (H): CA 57.848 57.848 56.355 1.493 RESID 18 (H): CB 26.901 26.901 29.495 -2.594 RESID 18 (H): H 8.578 8.578 8.317 0.261 RESID 19 (L): N 118.755 118.755 116.163 2.592 RESID 19 (L): HA 5.056 5.056 4.792 0.264 RESID 19 (L): CA 54.039 54.039 52.837 1.202 RESID 19 (L): CB 44.366 44.366 44.635 -0.268 RESID 19 (L): H 7.894 7.894 7.448 0.446 RESID 20 (S): N 113.497 113.497 114.955 -1.458 RESID 20 (S): HA 4.848 4.848 4.550 0.298 RESID 20 (S): CA 56.143 56.143 56.819 -0.676 RESID 20 (S): CB 65.870 65.870 64.656 1.214 RESID 20 (S): H 9.339 9.339 8.534 0.805 RESID 21 (C): N 123.504 123.504 126.202 -2.698 RESID 21 (C): HA 4.638 4.638 4.313 0.325 RESID 21 (C): CA 53.379 53.379 59.078 -5.699 RESID 21 (C): CB 41.159 41.159 25.269 15.890 RESID 21 (C): H 8.700 8.700 8.970 -0.270 RESID 22 (R): N 131.352 131.352 128.456 2.896 RESID 22 (R): HA 4.184 4.184 4.516 -0.332 RESID 22 (R): CA 56.079 56.079 55.725 0.354 RESID 22 (R): CB 30.375 30.375 31.224 -0.849 RESID 22 (R): H 8.425 8.425 7.839 0.586 RESID 23 (S): N 116.579 116.579 117.793 -1.214 RESID 23 (S): HA 4.259 4.259 4.243 0.016 RESID 23 (S): CA 60.879 60.879 60.750 0.129 RESID 23 (S): CB 63.926 63.926 63.288 0.638 RESID 23 (S): H 8.191 8.191 8.885 -0.694 RESID 24 (D): N 118.399 118.399 120.874 -2.475 RESID 24 (D): HA 4.591 4.591 4.567 0.024 RESID 24 (D): CA 55.687 55.687 56.695 -1.008 RESID 24 (D): CB 39.538 39.538 40.818 -1.280 RESID 24 (D): H 7.746 7.746 8.358 -0.612 RESID 25 (W): N 120.253 120.253 118.268 1.985 RESID 25 (W): HA 4.671 4.671 4.699 -0.028 RESID 25 (W): CA 54.658 54.658 57.428 -2.769 RESID 25 (W): CB 31.044 31.044 30.301 0.743 RESID 25 (W): H 7.962 7.962 8.136 -0.174 RESID 26 (K): N 114.205 114.205 116.046 -1.841 RESID 26 (K): HA 3.910 3.910 4.146 -0.236 RESID 26 (K): CA 56.647 56.647 57.331 -0.684 RESID 26 (K): CB 27.985 27.985 29.378 -1.393 RESID 26 (K): H 8.161 8.161 8.366 -0.205 RESID 27 (Y): N 111.730 111.730 113.934 -2.204 RESID 27 (Y): HA 5.522 5.522 5.057 0.465 RESID 27 (Y): CA 55.854 55.854 55.687 0.167 RESID 27 (Y): CB 41.270 41.270 40.755 0.515 RESID 27 (Y): H 6.879 6.879 7.971 -1.092 RESID 28 (C): N 119.698 119.698 121.153 -1.455 RESID 28 (C): HA 4.863 4.863 4.284 0.579 RESID 28 (C): CA 55.737 55.737 60.354 -4.617 RESID 28 (C): CB 41.013 41.013 26.872 14.141 RESID 28 (C): H 8.916 8.916 8.485 0.431 RESID 29 (A): N 128.521 128.521 125.245 3.276 RESID 29 (A): HA 4.644 4.644 4.398 0.246 RESID 29 (A): CA 50.518 50.518 50.665 -0.147 RESID 29 (A): CB 23.048 23.048 21.839 1.209 RESID 29 (A): H 9.484 9.484 8.039 1.445 RESID 30 (W): N 120.346 120.346 122.689 -2.343 RESID 30 (W): HA 4.746 4.746 4.545 0.201 RESID 30 (W): CB 29.998 29.998 30.271 -0.273 RESID 30 (W): H 7.950 7.950 8.429 -0.479 RESID 31 (D): N 123.675 123.675 116.976 6.699 RESID 31 (D): HA 4.642 4.642 4.252 0.390 RESID 31 (D): CA 55.142 55.142 54.630 0.512 RESID 31 (D): CB 38.948 38.948 38.547 0.401 RESID 31 (D): H 8.669 8.669 9.225 -0.556 RESID 32 (G): N 109.050 109.050 107.173 1.877 RESID 32 (G): CA 45.546 45.546 44.665 0.881 RESID 32 (G): H 7.944 7.944 7.829 0.115 RESID 33 (T): N 112.503 112.503 113.992 -1.489 RESID 33 (T): HA 4.316 4.316 4.074 0.242 RESID 33 (T): CA 62.025 62.025 63.695 -1.670 RESID 33 (T): CB 69.946 69.946 69.257 0.689 RESID 33 (T): H 7.944 7.944 8.042 -0.098 RESID 34 (F): N 121.576 121.576 124.351 -2.775 RESID 34 (F): HA 4.624 4.624 4.712 -0.088 RESID 34 (F): CA 57.395 57.395 57.785 -0.390 RESID 34 (F): CB 40.002 40.002 39.720 0.282 RESID 34 (F): H 8.067 8.067 8.649 -0.582 N HA C CA CB H RESID 3 (R): 0.557 -0.148 ----- 0.717 -1.481 0.243 RESID 4 (Y): 4.988 -0.251 ----- -0.230 0.518 0.804 RESID 5 (L): 0.768 -0.365 ----- -0.562 0.607 -1.575 RESID 6 (F): 4.600 -0.956 ----- 2.097 -2.233 0.996 RESID 7 (G): 3.229 ----- ----- -0.041 ----- 1.410 RESID 8 (G): 3.981 ----- ----- 1.568 ----- 1.013 RESID 9 (C): -2.741 -0.179 ----- -2.866 15.964 -0.088 RESID 10 (S): -2.276 -0.005 ----- -0.232 -0.388 0.445 RESID 11 (S): -0.025 -0.125 ----- 0.431 1.228 0.368 RESID 12 (T): 8.533 -0.347 ----- 3.525 0.373 0.709 RESID 13 (S): 5.100 -0.140 ----- 0.410 0.055 1.033 RESID 14 (D): -3.433 -0.353 ----- -1.205 -4.119 0.918 RESID 15 (C): -1.389 0.803 ----- -6.596 14.999 0.430 RESID 16 (C): -2.720 0.089 ----- -5.062 11.460 0.319 RESID 17 (K): -3.519 -0.548 ----- 2.816 0.939 -0.297 RESID 18 (H): -2.084 -0.023 ----- 1.493 -2.594 0.261 RESID 19 (L): 2.592 0.264 ----- 1.202 -0.268 0.446 RESID 20 (S): -1.458 0.298 ----- -0.676 1.214 0.805 RESID 21 (C): -2.698 0.325 ----- -5.699 15.890 -0.270 RESID 22 (R): 2.896 -0.332 ----- 0.354 -0.849 0.586 RESID 23 (S): -1.214 0.016 ----- 0.129 0.638 -0.694 RESID 24 (D): -2.475 0.024 ----- -1.008 -1.280 -0.612 RESID 25 (W): 1.985 -0.028 ----- -2.769 0.743 -0.174 RESID 26 (K): -1.841 -0.236 ----- -0.684 -1.393 -0.205 RESID 27 (Y): -2.204 0.465 ----- 0.167 0.515 -1.092 RESID 28 (C): -1.455 0.579 ----- -4.617 14.141 0.431 RESID 29 (A): 3.276 0.246 ----- -0.147 1.209 1.445 RESID 30 (W): -2.343 0.201 ----- ----- -0.273 -0.479 RESID 31 (D): 6.699 0.390 ----- 0.512 0.401 -0.556 RESID 32 (G): 1.877 ----- ----- 0.881 ----- 0.115 RESID 33 (T): -1.489 0.242 ----- -1.670 0.689 -0.098 RESID 34 (F): -2.775 -0.088 ----- -0.390 0.282 -0.582 DATA CS_STAT_INFO N RMS: 3.237 ppm Count: 33 Average Difference: -0.347 +/- 3.268 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 36 Average Difference: -0.039 +/- 0.382 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: 2.408 ppm Count: 32 Average Difference: 0.649 +/- 2.355 ppm DATA CS_STAT_INFO CB RMS: 6.562 ppm Count: 30 Average Difference: -2.686 +/- 6.089 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 33 Average Difference: -0.185 +/- 0.703 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 118.545 2.354 RESID 2 (C): HA 4.658 4.658 5.387 -0.729 RESID 2 (C): CA 54.925 54.925 57.133 -2.208 RESID 2 (C): CB 41.735 41.735 28.833 12.902 RESID 2 (C): H 8.654 8.654 8.127 0.527 RESID 3 (R): N 120.390 120.390 120.393 -0.003 RESID 3 (R): HA 4.429 4.429 4.604 -0.175 RESID 3 (R): CA 55.196 55.196 54.286 0.910 RESID 3 (R): CB 31.600 31.600 33.195 -1.595 RESID 3 (R): H 8.889 8.889 8.653 0.236 RESID 4 (Y): N 122.181 122.181 117.285 4.896 RESID 4 (Y): HA 4.250 4.250 4.535 -0.285 RESID 4 (Y): CA 55.999 55.999 56.353 -0.354 RESID 4 (Y): CB 39.026 39.026 38.542 0.484 RESID 4 (Y): H 8.224 8.224 7.444 0.780 RESID 5 (L): N 121.370 121.370 120.809 0.561 RESID 5 (L): HA 3.367 3.367 3.820 -0.453 RESID 5 (L): CA 56.665 56.665 57.563 -0.898 RESID 5 (L): CB 42.253 42.253 42.118 0.134 RESID 5 (L): H 6.651 6.651 8.445 -1.794 RESID 6 (F): N 117.688 117.688 114.372 3.316 RESID 6 (F): HA 3.768 3.768 4.651 -0.883 RESID 6 (F): CA 60.279 60.279 59.130 1.149 RESID 6 (F): CB 36.071 36.071 38.882 -2.811 RESID 6 (F): H 8.869 8.869 8.550 0.319 RESID 7 (G): N 110.878 110.878 107.517 3.361 RESID 7 (G): CA 45.380 45.380 45.416 -0.036 RESID 7 (G): H 9.113 9.113 7.718 1.395 RESID 8 (G): N 111.369 111.369 107.359 4.010 RESID 8 (G): CA 46.075 46.075 44.465 1.609 RESID 8 (G): H 8.729 8.729 7.668 1.061 RESID 9 (C): N 115.842 115.842 118.347 -2.505 RESID 9 (C): HA 4.948 4.948 5.081 -0.133 RESID 9 (C): CA 53.667 53.667 56.628 -2.961 RESID 9 (C): CB 47.288 47.288 30.097 17.191 RESID 9 (C): H 7.894 7.894 7.919 -0.025 RESID 10 (S): N 113.651 113.651 114.433 -0.782 RESID 10 (S): HA 4.591 4.591 4.479 0.112 RESID 10 (S): CA 58.794 58.794 59.791 -0.997 RESID 10 (S): CB 64.468 64.468 63.984 0.484 RESID 10 (S): H 8.986 8.986 8.433 0.553 RESID 11 (S): N 115.967 115.967 115.905 0.062 RESID 11 (S): HA 4.668 4.668 4.731 -0.063 RESID 11 (S): CA 56.868 56.868 56.784 0.084 RESID 11 (S): CB 65.742 65.742 66.239 -0.497 RESID 11 (S): H 8.009 8.009 7.800 0.209 RESID 12 (T): N 123.963 123.963 115.009 8.954 RESID 12 (T): HA 3.808 3.808 4.102 -0.294 RESID 12 (T): CA 67.368 67.368 64.576 2.792 RESID 12 (T): CB 69.100 69.100 68.463 0.637 RESID 12 (T): H 9.412 9.412 8.682 0.730 RESID 13 (S): N 121.263 121.263 117.570 3.693 RESID 13 (S): HA 4.012 4.012 4.236 -0.224 RESID 13 (S): CA 60.968 60.968 60.926 0.042 RESID 13 (S): CB 62.880 62.880 62.672 0.208 RESID 13 (S): H 8.728 8.728 8.264 0.464 RESID 14 (D): N 118.050 118.050 121.313 -3.263 RESID 14 (D): HA 4.237 4.237 4.545 -0.308 RESID 14 (D): CA 54.990 54.990 56.672 -1.682 RESID 14 (D): CB 37.416 37.416 41.519 -4.103 RESID 14 (D): H 8.619 8.619 7.635 0.984 RESID 15 (C): N 117.779 117.779 118.473 -0.694 RESID 15 (C): HA 5.121 5.121 4.357 0.764 RESID 15 (C): CA 53.598 53.598 60.290 -6.692 RESID 15 (C): CB 40.960 40.960 26.034 14.926 RESID 15 (C): H 8.058 8.058 7.525 0.533 RESID 16 (C): N 120.718 120.718 123.217 -2.499 RESID 16 (C): HA 4.580 4.580 4.427 0.153 RESID 16 (C): CA 53.616 53.616 58.754 -5.138 RESID 16 (C): CB 39.385 39.385 27.755 11.630 RESID 16 (C): H 9.093 9.093 8.783 0.310 RESID 17 (K): N 117.710 117.710 121.445 -3.735 RESID 17 (K): HA 3.939 3.939 4.147 -0.208 RESID 17 (K): CA 58.078 58.078 54.768 3.310 RESID 17 (K): CB 32.479 32.479 31.661 0.818 RESID 17 (K): H 7.907 7.907 8.053 -0.146 RESID 18 (H): N 112.192 112.192 111.217 0.975 RESID 18 (H): HA 4.200 4.200 4.193 0.007 RESID 18 (H): CA 57.848 57.848 56.534 1.314 RESID 18 (H): CB 26.901 26.901 27.369 -0.468 RESID 18 (H): H 8.578 8.578 7.897 0.681 RESID 19 (L): N 118.755 118.755 117.361 1.394 RESID 19 (L): HA 5.056 5.056 4.808 0.248 RESID 19 (L): CA 54.039 54.039 53.325 0.715 RESID 19 (L): CB 44.366 44.366 44.332 0.034 RESID 19 (L): H 7.894 7.894 7.451 0.443 RESID 20 (S): N 113.497 113.497 115.210 -1.713 RESID 20 (S): HA 4.848 4.848 4.565 0.283 RESID 20 (S): CA 56.143 56.143 56.836 -0.693 RESID 20 (S): CB 65.870 65.870 64.607 1.263 RESID 20 (S): H 9.339 9.339 8.446 0.893 RESID 21 (C): N 123.504 123.504 125.468 -1.964 RESID 21 (C): HA 4.638 4.638 4.184 0.454 RESID 21 (C): CA 53.379 53.379 58.860 -5.481 RESID 21 (C): CB 41.159 41.159 26.076 15.083 RESID 21 (C): H 8.700 8.700 8.861 -0.161 RESID 22 (R): N 131.352 131.352 128.277 3.075 RESID 22 (R): HA 4.184 4.184 4.409 -0.225 RESID 22 (R): CA 56.079 56.079 55.831 0.248 RESID 22 (R): CB 30.375 30.375 31.102 -0.727 RESID 22 (R): H 8.425 8.425 8.182 0.243 RESID 23 (S): N 116.579 116.579 117.074 -0.495 RESID 23 (S): HA 4.259 4.259 4.334 -0.075 RESID 23 (S): CA 60.879 60.879 60.056 0.824 RESID 23 (S): CB 63.926 63.926 63.048 0.878 RESID 23 (S): H 8.191 8.191 8.655 -0.464 RESID 24 (D): N 118.399 118.399 121.867 -3.468 RESID 24 (D): HA 4.591 4.591 4.570 0.021 RESID 24 (D): CA 55.687 55.687 56.147 -0.460 RESID 24 (D): CB 39.538 39.538 40.583 -1.045 RESID 24 (D): H 7.746 7.746 8.401 -0.655 RESID 25 (W): N 120.253 120.253 119.191 1.062 RESID 25 (W): HA 4.671 4.671 4.687 -0.016 RESID 25 (W): CA 54.658 54.658 57.496 -2.838 RESID 25 (W): CB 31.044 31.044 30.099 0.945 RESID 25 (W): H 7.962 7.962 8.131 -0.169 RESID 26 (K): N 114.205 114.205 116.222 -2.017 RESID 26 (K): HA 3.910 3.910 4.126 -0.216 RESID 26 (K): CA 56.647 56.647 57.272 -0.625 RESID 26 (K): CB 27.985 27.985 29.309 -1.324 RESID 26 (K): H 8.161 8.161 8.367 -0.206 RESID 27 (Y): N 111.730 111.730 113.848 -2.118 RESID 27 (Y): HA 5.522 5.522 5.013 0.509 RESID 27 (Y): CA 55.854 55.854 55.797 0.057 RESID 27 (Y): CB 41.270 41.270 40.686 0.584 RESID 27 (Y): H 6.879 6.879 7.924 -1.045 RESID 28 (C): N 119.698 119.698 121.128 -1.430 RESID 28 (C): HA 4.863 4.863 4.290 0.573 RESID 28 (C): CA 55.737 55.737 60.309 -4.572 RESID 28 (C): CB 41.013 41.013 27.078 13.935 RESID 28 (C): H 8.916 8.916 8.490 0.426 RESID 29 (A): N 128.521 128.521 124.994 3.527 RESID 29 (A): HA 4.644 4.644 4.463 0.181 RESID 29 (A): CA 50.518 50.518 50.703 -0.185 RESID 29 (A): CB 23.048 23.048 21.697 1.351 RESID 29 (A): H 9.484 9.484 7.989 1.495 RESID 30 (W): N 120.346 120.346 123.228 -2.882 RESID 30 (W): HA 4.746 4.746 4.521 0.225 RESID 30 (W): CB 29.998 29.998 30.283 -0.285 RESID 30 (W): H 7.950 7.950 8.448 -0.498 RESID 31 (D): N 123.675 123.675 119.170 4.505 RESID 31 (D): HA 4.642 4.642 4.303 0.339 RESID 31 (D): CA 55.142 55.142 54.682 0.460 RESID 31 (D): CB 38.948 38.948 40.095 -1.147 RESID 31 (D): H 8.669 8.669 9.219 -0.550 RESID 32 (G): N 109.050 109.050 104.991 4.059 RESID 32 (G): CA 45.546 45.546 45.048 0.498 RESID 32 (G): H 7.944 7.944 7.936 0.008 RESID 33 (T): N 112.503 112.503 113.753 -1.250 RESID 33 (T): HA 4.316 4.316 4.029 0.287 RESID 33 (T): CA 62.025 62.025 62.467 -0.442 RESID 33 (T): CB 69.946 69.946 69.342 0.604 RESID 33 (T): H 7.944 7.944 7.924 0.020 RESID 34 (F): N 121.576 121.576 123.671 -2.095 RESID 34 (F): HA 4.624 4.624 4.725 -0.101 RESID 34 (F): CA 57.395 57.395 58.329 -0.934 RESID 34 (F): CB 40.002 40.002 40.074 -0.072 RESID 34 (F): H 8.067 8.067 8.248 -0.181 N HA C CA CB H RESID 3 (R): -0.003 -0.175 ----- 0.910 -1.595 0.236 RESID 4 (Y): 4.896 -0.285 ----- -0.354 0.484 0.780 RESID 5 (L): 0.561 -0.453 ----- -0.898 0.134 -1.794 RESID 6 (F): 3.316 -0.883 ----- 1.149 -2.811 0.319 RESID 7 (G): 3.361 ----- ----- -0.036 ----- 1.395 RESID 8 (G): 4.010 ----- ----- 1.609 ----- 1.061 RESID 9 (C): -2.505 -0.133 ----- -2.961 17.191 -0.025 RESID 10 (S): -0.782 0.112 ----- -0.997 0.484 0.553 RESID 11 (S): 0.062 -0.063 ----- 0.084 -0.497 0.209 RESID 12 (T): 8.954 -0.294 ----- 2.792 0.637 0.730 RESID 13 (S): 3.693 -0.224 ----- 0.042 0.208 0.464 RESID 14 (D): -3.263 -0.308 ----- -1.682 -4.103 0.984 RESID 15 (C): -0.694 0.764 ----- -6.692 14.926 0.533 RESID 16 (C): -2.499 0.153 ----- -5.138 11.630 0.310 RESID 17 (K): -3.735 -0.208 ----- 3.310 0.818 -0.146 RESID 18 (H): 0.975 0.007 ----- 1.314 -0.468 0.681 RESID 19 (L): 1.394 0.248 ----- 0.715 0.034 0.443 RESID 20 (S): -1.713 0.283 ----- -0.693 1.263 0.893 RESID 21 (C): -1.964 0.454 ----- -5.481 15.083 -0.161 RESID 22 (R): 3.075 -0.225 ----- 0.248 -0.727 0.243 RESID 23 (S): -0.495 -0.075 ----- 0.824 0.878 -0.464 RESID 24 (D): -3.468 0.021 ----- -0.460 -1.045 -0.655 RESID 25 (W): 1.062 -0.016 ----- -2.838 0.945 -0.169 RESID 26 (K): -2.017 -0.216 ----- -0.625 -1.324 -0.206 RESID 27 (Y): -2.118 0.509 ----- 0.057 0.584 -1.045 RESID 28 (C): -1.430 0.573 ----- -4.572 13.935 0.426 RESID 29 (A): 3.527 0.181 ----- -0.185 1.351 1.495 RESID 30 (W): -2.882 0.225 ----- ----- -0.285 -0.498 RESID 31 (D): 4.505 0.339 ----- 0.460 -1.147 -0.550 RESID 32 (G): 4.059 ----- ----- 0.498 ----- 0.008 RESID 33 (T): -1.250 0.287 ----- -0.442 0.604 0.020 RESID 34 (F): -2.095 -0.101 ----- -0.934 -0.072 -0.181 DATA CS_STAT_INFO N RMS: 3.049 ppm Count: 33 Average Difference: -0.512 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 36 Average Difference: -0.055 +/- 0.382 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: 2.357 ppm Count: 32 Average Difference: 0.724 +/- 2.278 ppm DATA CS_STAT_INFO CB RMS: 6.536 ppm Count: 30 Average Difference: -2.667 +/- 6.069 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 33 Average Difference: -0.194 +/- 0.683 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.899 120.899 119.082 1.817 RESID 2 (C): HA 4.658 4.658 5.242 -0.584 RESID 2 (C): CA 54.925 54.925 57.297 -2.373 RESID 2 (C): CB 41.735 41.735 29.114 12.621 RESID 2 (C): H 8.654 8.654 8.384 0.270 RESID 3 (R): N 120.390 120.390 119.813 0.577 RESID 3 (R): HA 4.429 4.429 4.608 -0.179 RESID 3 (R): CA 55.196 55.196 54.519 0.677 RESID 3 (R): CB 31.600 31.600 33.042 -1.442 RESID 3 (R): H 8.889 8.889 8.695 0.194 RESID 4 (Y): N 122.181 122.181 117.247 4.934 RESID 4 (Y): HA 4.250 4.250 4.567 -0.317 RESID 4 (Y): CA 55.999 55.999 56.274 -0.275 RESID 4 (Y): CB 39.026 39.026 38.610 0.416 RESID 4 (Y): H 8.224 8.224 7.440 0.784 RESID 5 (L): N 121.370 121.370 120.780 0.590 RESID 5 (L): HA 3.367 3.367 3.759 -0.392 RESID 5 (L): CA 56.665 56.665 57.432 -0.767 RESID 5 (L): CB 42.253 42.253 42.016 0.237 RESID 5 (L): H 6.651 6.651 8.447 -1.796 RESID 6 (F): N 117.688 117.688 114.060 3.628 RESID 6 (F): HA 3.768 3.768 4.643 -0.875 RESID 6 (F): CA 60.279 60.279 59.124 1.155 RESID 6 (F): CB 36.071 36.071 39.022 -2.951 RESID 6 (F): H 8.869 8.869 8.444 0.425 RESID 7 (G): N 110.878 110.878 107.537 3.341 RESID 7 (G): CA 45.380 45.380 45.468 -0.088 RESID 7 (G): H 9.113 9.113 7.705 1.408 RESID 8 (G): N 111.369 111.369 107.361 4.008 RESID 8 (G): CA 46.075 46.075 44.498 1.577 RESID 8 (G): H 8.729 8.729 7.709 1.020 RESID 9 (C): N 115.842 115.842 118.210 -2.368 RESID 9 (C): HA 4.948 4.948 5.016 -0.068 RESID 9 (C): CA 53.667 53.667 56.380 -2.713 RESID 9 (C): CB 47.288 47.288 30.874 16.414 RESID 9 (C): H 7.894 7.894 8.069 -0.175 RESID 10 (S): N 113.651 113.651 115.562 -1.911 RESID 10 (S): HA 4.591 4.591 4.683 -0.092 RESID 10 (S): CA 58.794 58.794 58.731 0.062 RESID 10 (S): CB 64.468 64.468 64.590 -0.122 RESID 10 (S): H 8.986 8.986 8.530 0.456 RESID 11 (S): N 115.967 115.967 114.249 1.718 RESID 11 (S): HA 4.668 4.668 4.836 -0.168 RESID 11 (S): CA 56.868 56.868 57.058 -0.190 RESID 11 (S): CB 65.742 65.742 65.737 0.005 RESID 11 (S): H 8.009 8.009 7.602 0.407 RESID 12 (T): N 123.963 123.963 114.677 9.286 RESID 12 (T): HA 3.808 3.808 4.148 -0.340 RESID 12 (T): CA 67.368 67.368 64.373 2.995 RESID 12 (T): CB 69.100 69.100 68.707 0.393 RESID 12 (T): H 9.412 9.412 8.554 0.858 RESID 13 (S): N 121.263 121.263 116.048 5.215 RESID 13 (S): HA 4.012 4.012 4.206 -0.194 RESID 13 (S): CA 60.968 60.968 60.278 0.690 RESID 13 (S): CB 62.880 62.880 62.649 0.231 RESID 13 (S): H 8.728 8.728 8.200 0.528 RESID 14 (D): N 118.050 118.050 120.215 -2.165 RESID 14 (D): HA 4.237 4.237 4.526 -0.289 RESID 14 (D): CA 54.990 54.990 56.786 -1.796 RESID 14 (D): CB 37.416 37.416 41.411 -3.995 RESID 14 (D): H 8.619 8.619 7.762 0.857 RESID 15 (C): N 117.779 117.779 119.179 -1.400 RESID 15 (C): HA 5.121 5.121 4.334 0.787 RESID 15 (C): CA 53.598 53.598 60.197 -6.599 RESID 15 (C): CB 40.960 40.960 25.975 14.985 RESID 15 (C): H 8.058 8.058 7.643 0.415 RESID 16 (C): N 120.718 120.718 123.457 -2.739 RESID 16 (C): HA 4.580 4.580 4.464 0.116 RESID 16 (C): CA 53.616 53.616 58.667 -5.051 RESID 16 (C): CB 39.385 39.385 27.913 11.472 RESID 16 (C): H 9.093 9.093 8.782 0.311 RESID 17 (K): N 117.710 117.710 121.184 -3.474 RESID 17 (K): HA 3.939 3.939 4.479 -0.540 RESID 17 (K): CA 58.078 58.078 55.205 2.873 RESID 17 (K): CB 32.479 32.479 31.446 1.033 RESID 17 (K): H 7.907 7.907 8.160 -0.253 RESID 18 (H): N 112.192 112.192 114.112 -1.920 RESID 18 (H): HA 4.200 4.200 4.197 0.003 RESID 18 (H): CA 57.848 57.848 56.220 1.628 RESID 18 (H): CB 26.901 26.901 29.272 -2.371 RESID 18 (H): H 8.578 8.578 8.201 0.377 RESID 19 (L): N 118.755 118.755 116.925 1.830 RESID 19 (L): HA 5.056 5.056 4.845 0.211 RESID 19 (L): CA 54.039 54.039 53.282 0.757 RESID 19 (L): CB 44.366 44.366 44.573 -0.207 RESID 19 (L): H 7.894 7.894 7.600 0.294 RESID 20 (S): N 113.497 113.497 116.307 -2.810 RESID 20 (S): HA 4.848 4.848 4.574 0.274 RESID 20 (S): CA 56.143 56.143 57.290 -1.147 RESID 20 (S): CB 65.870 65.870 64.766 1.104 RESID 20 (S): H 9.339 9.339 8.617 0.722 RESID 21 (C): N 123.504 123.504 126.022 -2.518 RESID 21 (C): HA 4.638 4.638 4.286 0.352 RESID 21 (C): CA 53.379 53.379 58.813 -5.434 RESID 21 (C): CB 41.159 41.159 25.686 15.473 RESID 21 (C): H 8.700 8.700 8.968 -0.268 RESID 22 (R): N 131.352 131.352 128.180 3.172 RESID 22 (R): HA 4.184 4.184 4.469 -0.285 RESID 22 (R): CA 56.079 56.079 56.033 0.046 RESID 22 (R): CB 30.375 30.375 31.329 -0.954 RESID 22 (R): H 8.425 8.425 7.823 0.602 RESID 23 (S): N 116.579 116.579 117.418 -0.839 RESID 23 (S): HA 4.259 4.259 4.326 -0.067 RESID 23 (S): CA 60.879 60.879 59.804 1.075 RESID 23 (S): CB 63.926 63.926 62.976 0.950 RESID 23 (S): H 8.191 8.191 8.789 -0.598 RESID 24 (D): N 118.399 118.399 121.035 -2.636 RESID 24 (D): HA 4.591 4.591 4.530 0.061 RESID 24 (D): CA 55.687 55.687 56.360 -0.673 RESID 24 (D): CB 39.538 39.538 40.749 -1.211 RESID 24 (D): H 7.746 7.746 8.474 -0.728 RESID 25 (W): N 120.253 120.253 118.723 1.530 RESID 25 (W): HA 4.671 4.671 4.707 -0.036 RESID 25 (W): CA 54.658 54.658 57.406 -2.748 RESID 25 (W): CB 31.044 31.044 30.209 0.835 RESID 25 (W): H 7.962 7.962 8.128 -0.166 RESID 26 (K): N 114.205 114.205 116.135 -1.930 RESID 26 (K): HA 3.910 3.910 4.133 -0.223 RESID 26 (K): CA 56.647 56.647 57.334 -0.687 RESID 26 (K): CB 27.985 27.985 29.333 -1.348 RESID 26 (K): H 8.161 8.161 8.350 -0.189 RESID 27 (Y): N 111.730 111.730 113.999 -2.269 RESID 27 (Y): HA 5.522 5.522 5.023 0.499 RESID 27 (Y): CA 55.854 55.854 55.710 0.144 RESID 27 (Y): CB 41.270 41.270 40.687 0.583 RESID 27 (Y): H 6.879 6.879 7.944 -1.065 RESID 28 (C): N 119.698 119.698 121.158 -1.460 RESID 28 (C): HA 4.863 4.863 4.299 0.564 RESID 28 (C): CA 55.737 55.737 60.367 -4.630 RESID 28 (C): CB 41.013 41.013 26.911 14.102 RESID 28 (C): H 8.916 8.916 8.477 0.439 RESID 29 (A): N 128.521 128.521 125.234 3.287 RESID 29 (A): HA 4.644 4.644 4.427 0.217 RESID 29 (A): CA 50.518 50.518 50.699 -0.181 RESID 29 (A): CB 23.048 23.048 21.875 1.173 RESID 29 (A): H 9.484 9.484 8.075 1.409 RESID 30 (W): N 120.346 120.346 123.134 -2.788 RESID 30 (W): HA 4.746 4.746 4.557 0.189 RESID 30 (W): CB 29.998 29.998 30.578 -0.580 RESID 30 (W): H 7.950 7.950 8.607 -0.657 RESID 31 (D): N 123.675 123.675 118.025 5.650 RESID 31 (D): HA 4.642 4.642 4.223 0.419 RESID 31 (D): CA 55.142 55.142 54.978 0.164 RESID 31 (D): CB 38.948 38.948 39.360 -0.412 RESID 31 (D): H 8.669 8.669 8.979 -0.310 RESID 32 (G): N 109.050 109.050 106.918 2.132 RESID 32 (G): CA 45.546 45.546 45.014 0.533 RESID 32 (G): H 7.944 7.944 8.029 -0.085 RESID 33 (T): N 112.503 112.503 116.681 -4.178 RESID 33 (T): HA 4.316 4.316 4.319 -0.003 RESID 33 (T): CA 62.025 62.025 62.647 -0.622 RESID 33 (T): CB 69.946 69.946 69.498 0.448 RESID 33 (T): H 7.944 7.944 8.111 -0.167 RESID 34 (F): N 121.576 121.576 125.671 -4.095 RESID 34 (F): HA 4.624 4.624 4.519 0.105 RESID 34 (F): CA 57.395 57.395 58.267 -0.872 RESID 34 (F): CB 40.002 40.002 38.492 1.510 RESID 34 (F): H 8.067 8.067 8.655 -0.588 N HA C CA CB H RESID 3 (R): 0.577 -0.179 ----- 0.677 -1.442 0.194 RESID 4 (Y): 4.934 -0.317 ----- -0.275 0.416 0.784 RESID 5 (L): 0.590 -0.392 ----- -0.767 0.237 -1.796 RESID 6 (F): 3.628 -0.875 ----- 1.155 -2.951 0.425 RESID 7 (G): 3.341 ----- ----- -0.088 ----- 1.408 RESID 8 (G): 4.008 ----- ----- 1.577 ----- 1.020 RESID 9 (C): -2.368 -0.068 ----- -2.713 16.414 -0.175 RESID 10 (S): -1.911 -0.092 ----- 0.062 -0.122 0.456 RESID 11 (S): 1.718 -0.168 ----- -0.190 0.005 0.407 RESID 12 (T): 9.286 -0.340 ----- 2.995 0.393 0.858 RESID 13 (S): 5.215 -0.194 ----- 0.690 0.231 0.528 RESID 14 (D): -2.165 -0.289 ----- -1.796 -3.995 0.857 RESID 15 (C): -1.400 0.787 ----- -6.599 14.985 0.415 RESID 16 (C): -2.739 0.116 ----- -5.051 11.472 0.311 RESID 17 (K): -3.474 -0.540 ----- 2.873 1.033 -0.253 RESID 18 (H): -1.920 0.003 ----- 1.628 -2.371 0.377 RESID 19 (L): 1.830 0.211 ----- 0.757 -0.207 0.294 RESID 20 (S): -2.810 0.274 ----- -1.147 1.104 0.722 RESID 21 (C): -2.518 0.352 ----- -5.434 15.473 -0.268 RESID 22 (R): 3.172 -0.285 ----- 0.046 -0.954 0.602 RESID 23 (S): -0.839 -0.067 ----- 1.075 0.950 -0.598 RESID 24 (D): -2.636 0.061 ----- -0.673 -1.211 -0.728 RESID 25 (W): 1.530 -0.036 ----- -2.748 0.835 -0.166 RESID 26 (K): -1.930 -0.223 ----- -0.687 -1.348 -0.189 RESID 27 (Y): -2.269 0.499 ----- 0.144 0.583 -1.065 RESID 28 (C): -1.460 0.564 ----- -4.630 14.102 0.439 RESID 29 (A): 3.287 0.217 ----- -0.181 1.173 1.409 RESID 30 (W): -2.788 0.189 ----- ----- -0.580 -0.657 RESID 31 (D): 5.650 0.419 ----- 0.164 -0.412 -0.310 RESID 32 (G): 2.132 ----- ----- 0.533 ----- -0.085 RESID 33 (T): -4.178 -0.003 ----- -0.622 0.448 -0.167 RESID 34 (F): -4.095 0.105 ----- -0.872 1.510 -0.588 DATA CS_STAT_INFO N RMS: 3.313 ppm Count: 33 Average Difference: -0.340 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 36 Average Difference: -0.034 +/- 0.379 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: 2.336 ppm Count: 32 Average Difference: 0.702 +/- 2.264 ppm DATA CS_STAT_INFO CB RMS: 6.503 ppm Count: 30 Average Difference: -2.613 +/- 6.057 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 33 Average Difference: -0.143 +/- 0.692 ppm