For BMRB entry 25582: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.409 4.409 4.666 -0.257 RESID 3 (H): CA 53.098 53.098 51.783 1.315 RESID 3 (H): CB 28.867 28.867 29.005 -0.138 RESID 4 (P): HA 3.972 3.972 3.820 0.152 RESID 4 (P): CA 60.186 60.186 63.422 -3.236 RESID 4 (P): CB 29.541 29.541 31.760 -2.219 RESID 5 (G): N 107.940 107.940 106.018 1.922 RESID 5 (G): C 175.807 175.807 174.611 1.196 RESID 5 (G): CA 43.979 43.979 46.251 -2.272 RESID 5 (G): H 8.315 8.315 8.270 0.045 RESID 6 (H): N 114.183 114.183 118.919 -4.736 RESID 6 (H): HA 4.511 4.511 4.459 0.052 RESID 6 (H): C 171.192 171.192 175.209 -4.017 RESID 6 (H): CA 53.404 53.404 55.918 -2.514 RESID 6 (H): CB 27.292 27.292 29.656 -2.364 RESID 6 (H): H 7.457 7.457 6.948 0.509 RESID 7 (L): N 121.536 121.536 120.920 0.616 RESID 7 (L): HA 3.903 3.903 4.220 -0.317 RESID 7 (L): C 172.872 172.872 176.529 -3.657 RESID 7 (L): CA 51.661 51.661 54.021 -2.360 RESID 7 (L): CB 39.808 39.808 42.701 -2.893 RESID 7 (L): H 6.540 6.540 7.409 -0.869 RESID 8 (K): N 119.261 119.261 123.545 -4.284 RESID 8 (K): HA 4.508 4.508 4.525 -0.017 RESID 8 (K): C 172.587 172.587 176.094 -3.507 RESID 8 (K): CA 51.252 51.252 55.388 -4.136 RESID 8 (K): CB 33.375 33.375 34.321 -0.946 RESID 8 (K): H 8.492 8.492 8.326 0.166 RESID 9 (G): N 112.295 112.295 114.103 -1.808 RESID 9 (G): C 174.090 174.090 174.895 -0.805 RESID 9 (G): CA 43.824 43.824 44.504 -0.680 RESID 9 (G): H 8.694 8.694 8.072 0.622 RESID 10 (R): N 126.817 126.817 120.813 6.004 RESID 10 (R): HA 3.036 3.036 3.919 -0.883 RESID 10 (R): C 171.915 171.915 178.140 -6.225 RESID 10 (R): CA 55.701 55.701 59.037 -3.336 RESID 10 (R): CB 26.571 26.571 29.989 -3.418 RESID 10 (R): H 8.798 8.798 8.757 0.041 RESID 11 (E): N 113.440 113.440 119.586 -6.146 RESID 11 (E): HA 3.640 3.640 4.122 -0.482 RESID 11 (E): C 173.276 173.276 178.480 -5.204 RESID 11 (E): CA 55.429 55.429 59.008 -3.579 RESID 11 (E): CB 27.765 27.765 29.264 -1.499 RESID 11 (E): H 7.453 7.453 8.021 -0.568 RESID 12 (I): N 118.236 118.236 118.873 -0.637 RESID 12 (I): HA 2.869 2.869 4.160 -1.291 RESID 12 (I): C 176.838 176.838 177.403 -0.565 RESID 12 (I): CA 62.604 62.604 62.932 -0.328 RESID 12 (I): CB 34.803 34.803 38.538 -3.735 RESID 12 (I): H 7.499 7.499 8.232 -0.733 RESID 13 (G): N 104.389 104.389 108.206 -3.817 RESID 13 (G): C 174.111 174.111 176.156 -2.045 RESID 13 (G): CA 45.606 45.606 47.283 -1.677 RESID 13 (G): H 6.135 6.135 7.687 -1.552 RESID 14 (M): N 114.865 114.865 116.566 -1.701 RESID 14 (M): HA 3.952 3.952 4.723 -0.771 RESID 14 (M): CA 53.002 53.002 53.832 -0.830 RESID 14 (M): CB 30.242 30.242 31.741 -1.499 RESID 14 (M): H 7.977 7.977 8.460 -0.483 RESID 15 (W): N 122.784 122.784 122.859 -0.075 RESID 15 (W): HA 3.725 3.725 4.490 -0.765 RESID 15 (W): C 175.377 175.377 176.911 -1.534 RESID 15 (W): CA 59.311 59.311 59.575 -0.264 RESID 15 (W): CB 25.410 25.410 31.328 -5.918 RESID 15 (W): H 7.489 7.489 7.803 -0.314 RESID 17 (A): HA 3.773 3.773 3.877 -0.104 RESID 17 (A): CA 51.092 51.092 53.879 -2.787 RESID 17 (A): CB 15.083 15.083 18.563 -3.480 RESID 18 (K): N 115.668 115.668 115.561 0.107 RESID 18 (K): HA 4.002 4.002 4.039 -0.037 RESID 18 (K): C 175.108 175.108 176.181 -1.073 RESID 18 (K): CA 52.995 52.995 56.503 -3.508 RESID 18 (K): CB 28.686 28.686 31.021 -2.335 RESID 18 (K): H 7.246 7.246 7.921 -0.675 RESID 19 (K): N 121.064 121.064 116.972 4.092 RESID 19 (K): HA 3.858 3.858 3.454 0.404 RESID 19 (K): C 172.881 172.881 175.326 -2.445 RESID 19 (K): CA 53.325 53.325 58.196 -4.871 RESID 19 (K): CB 29.238 29.238 31.369 -2.131 RESID 19 (K): H 7.841 7.841 7.637 0.204 N HA C CA CB H RESID 4 (P): ----- 0.152 ----- -3.236 -2.219 ----- RESID 5 (G): 1.922 ----- 1.196 -2.272 ----- 0.045 RESID 6 (H): -4.736 0.052 -4.017 -2.514 -2.364 0.509 RESID 7 (L): 0.616 -0.317 -3.657 -2.360 -2.893 -0.869 RESID 8 (K): -4.284 -0.017 -3.507 -4.136 -0.946 0.166 RESID 9 (G): -1.808 ----- -0.805 -0.680 ----- 0.622 RESID 10 (R): 6.004 -0.883 -6.225 -3.336 -3.418 0.041 RESID 11 (E): -6.146 -0.482 -5.204 -3.579 -1.499 -0.568 RESID 12 (I): -0.637 -1.291 -0.565 -0.328 -3.735 -0.733 RESID 13 (G): -3.817 ----- -2.045 -1.677 ----- -1.552 RESID 14 (M): -1.701 -0.771 ----- -0.830 -1.499 -0.483 RESID 15 (W): -0.075 -0.765 -1.534 -0.264 -5.918 -0.314 RESID 17 (A): ----- -0.104 ----- -2.787 -3.480 ----- RESID 18 (K): 0.107 -0.037 -1.073 -3.508 -2.335 -0.675 RESID 19 (K): 4.092 0.404 -2.445 -4.871 -2.131 0.204 DATA CS_STAT_INFO N RMS: 3.470 ppm Count: 13 Average Difference: 0.805 +/- 3.514 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 19 Average Difference: 0.139 +/- 0.502 ppm DATA CS_STAT_INFO C RMS: 3.211 ppm Count: 12 Average Difference: 2.490 +/- 2.117 ppm DATA CS_STAT_INFO CA RMS: 2.718 ppm Count: 16 Average Difference: 2.191 +/- 1.661 ppm DATA CS_STAT_INFO CB RMS: 2.870 ppm Count: 13 Average Difference: 2.506 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 13 Average Difference: 0.278 +/- 0.614 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.409 4.409 4.048 0.361 RESID 3 (H): CA 53.098 53.098 55.765 -2.667 RESID 3 (H): CB 28.867 28.867 27.962 0.905 RESID 4 (P): HA 3.972 3.972 3.929 0.043 RESID 4 (P): CA 60.186 60.186 64.149 -3.963 RESID 4 (P): CB 29.541 29.541 31.856 -2.315 RESID 5 (G): N 107.940 107.940 103.916 4.024 RESID 5 (G): C 175.807 175.807 174.532 1.275 RESID 5 (G): CA 43.979 43.979 46.367 -2.388 RESID 5 (G): H 8.315 8.315 8.428 -0.113 RESID 6 (H): N 114.183 114.183 118.250 -4.067 RESID 6 (H): HA 4.511 4.511 4.664 -0.153 RESID 6 (H): C 171.192 171.192 175.514 -4.322 RESID 6 (H): CA 53.404 53.404 55.271 -1.867 RESID 6 (H): CB 27.292 27.292 29.868 -2.576 RESID 6 (H): H 7.457 7.457 7.200 0.257 RESID 7 (L): N 121.536 121.536 121.457 0.079 RESID 7 (L): HA 3.903 3.903 4.507 -0.604 RESID 7 (L): C 172.872 172.872 176.673 -3.801 RESID 7 (L): CA 51.661 51.661 54.169 -2.508 RESID 7 (L): CB 39.808 39.808 42.781 -2.973 RESID 7 (L): H 6.540 6.540 7.512 -0.972 RESID 8 (K): N 119.261 119.261 121.300 -2.039 RESID 8 (K): HA 4.508 4.508 4.450 0.057 RESID 8 (K): C 172.587 172.587 176.191 -3.604 RESID 8 (K): CA 51.252 51.252 55.485 -4.233 RESID 8 (K): CB 33.375 33.375 33.763 -0.388 RESID 8 (K): H 8.492 8.492 8.297 0.195 RESID 9 (G): N 112.295 112.295 113.019 -0.724 RESID 9 (G): C 174.090 174.090 175.158 -1.068 RESID 9 (G): CA 43.824 43.824 44.434 -0.610 RESID 9 (G): H 8.694 8.694 8.292 0.402 RESID 10 (R): N 126.817 126.817 120.712 6.105 RESID 10 (R): HA 3.036 3.036 3.839 -0.803 RESID 10 (R): C 171.915 171.915 177.922 -6.007 RESID 10 (R): CA 55.701 55.701 58.988 -3.287 RESID 10 (R): CB 26.571 26.571 30.154 -3.583 RESID 10 (R): H 8.798 8.798 8.688 0.110 RESID 11 (E): N 113.440 113.440 119.155 -5.715 RESID 11 (E): HA 3.640 3.640 4.139 -0.499 RESID 11 (E): C 173.276 173.276 179.187 -5.911 RESID 11 (E): CA 55.429 55.429 59.396 -3.967 RESID 11 (E): CB 27.765 27.765 29.162 -1.397 RESID 11 (E): H 7.453 7.453 8.099 -0.646 RESID 12 (I): N 118.236 118.236 118.232 0.004 RESID 12 (I): HA 2.869 2.869 4.134 -1.265 RESID 12 (I): C 176.838 176.838 176.907 -0.069 RESID 12 (I): CA 62.604 62.604 62.771 -0.167 RESID 12 (I): CB 34.803 34.803 38.058 -3.255 RESID 12 (I): H 7.499 7.499 8.410 -0.911 RESID 13 (G): N 104.389 104.389 108.035 -3.646 RESID 13 (G): C 174.111 174.111 175.413 -1.302 RESID 13 (G): CA 45.606 45.606 46.728 -1.122 RESID 13 (G): H 6.135 6.135 7.584 -1.449 RESID 14 (M): N 114.865 114.865 117.574 -2.709 RESID 14 (M): HA 3.952 3.952 4.749 -0.797 RESID 14 (M): CA 53.002 53.002 54.744 -1.742 RESID 14 (M): CB 30.242 30.242 33.102 -2.860 RESID 14 (M): H 7.977 7.977 7.967 0.010 RESID 15 (W): N 122.784 122.784 120.707 2.077 RESID 15 (W): HA 3.725 3.725 4.265 -0.540 RESID 15 (W): C 175.377 175.377 178.318 -2.941 RESID 15 (W): CA 59.311 59.311 61.748 -2.437 RESID 15 (W): CB 25.410 25.410 29.615 -4.205 RESID 15 (W): H 7.489 7.489 8.209 -0.720 RESID 17 (A): HA 3.773 3.773 3.413 0.360 RESID 17 (A): CA 51.092 51.092 52.373 -1.280 RESID 17 (A): CB 15.083 15.083 18.307 -3.224 RESID 18 (K): N 115.668 115.668 119.722 -4.054 RESID 18 (K): HA 4.002 4.002 3.935 0.067 RESID 18 (K): C 175.108 175.108 177.512 -2.404 RESID 18 (K): CA 52.995 52.995 58.122 -5.127 RESID 18 (K): CB 28.686 28.686 31.935 -3.249 RESID 18 (K): H 7.246 7.246 8.287 -1.041 RESID 19 (K): N 121.064 121.064 119.031 2.033 RESID 19 (K): HA 3.858 3.858 3.999 -0.141 RESID 19 (K): C 172.881 172.881 176.843 -3.962 RESID 19 (K): CA 53.325 53.325 57.651 -4.326 RESID 19 (K): CB 29.238 29.238 32.588 -3.350 RESID 19 (K): H 7.841 7.841 7.805 0.036 N HA C CA CB H RESID 4 (P): ----- 0.043 ----- -3.963 -2.315 ----- RESID 5 (G): 4.024 ----- 1.275 -2.388 ----- -0.113 RESID 6 (H): -4.067 -0.153 -4.322 -1.867 -2.576 0.257 RESID 7 (L): 0.079 -0.604 -3.801 -2.508 -2.973 -0.972 RESID 8 (K): -2.039 0.057 -3.604 -4.233 -0.388 0.195 RESID 9 (G): -0.724 ----- -1.068 -0.610 ----- 0.402 RESID 10 (R): 6.105 -0.803 -6.007 -3.287 -3.583 0.110 RESID 11 (E): -5.715 -0.499 -5.911 -3.967 -1.397 -0.646 RESID 12 (I): 0.004 -1.265 -0.069 -0.167 -3.255 -0.911 RESID 13 (G): -3.646 ----- -1.302 -1.122 ----- -1.449 RESID 14 (M): -2.709 -0.797 ----- -1.742 -2.860 0.010 RESID 15 (W): 2.077 -0.540 -2.941 -2.437 -4.205 -0.720 RESID 17 (A): ----- 0.360 ----- -1.280 -3.224 ----- RESID 18 (K): -4.054 0.067 -2.404 -5.127 -3.249 -1.041 RESID 19 (K): 2.033 -0.141 -3.962 -4.326 -3.350 0.036 DATA CS_STAT_INFO N RMS: 3.429 ppm Count: 13 Average Difference: 0.664 +/- 3.502 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 19 Average Difference: 0.123 +/- 0.505 ppm DATA CS_STAT_INFO C RMS: 3.556 ppm Count: 12 Average Difference: 2.843 +/- 2.231 ppm DATA CS_STAT_INFO CA RMS: 2.958 ppm Count: 16 Average Difference: 2.606 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 2.845 ppm Count: 13 Average Difference: 2.498 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 13 Average Difference: 0.373 +/- 0.604 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.409 4.409 4.735 -0.326 RESID 3 (H): CA 53.098 53.098 54.101 -1.003 RESID 3 (H): CB 28.867 28.867 28.080 0.787 RESID 4 (P): HA 3.972 3.972 3.845 0.127 RESID 4 (P): CA 60.186 60.186 64.042 -3.856 RESID 4 (P): CB 29.541 29.541 31.897 -2.356 RESID 5 (G): N 107.940 107.940 106.950 0.990 RESID 5 (G): C 175.807 175.807 174.311 1.496 RESID 5 (G): CA 43.979 43.979 45.021 -1.042 RESID 5 (G): H 8.315 8.315 8.780 -0.465 RESID 6 (H): N 114.183 114.183 118.680 -4.497 RESID 6 (H): HA 4.511 4.511 4.770 -0.259 RESID 6 (H): C 171.192 171.192 174.797 -3.605 RESID 6 (H): CA 53.404 53.404 55.053 -1.649 RESID 6 (H): CB 27.292 27.292 29.890 -2.598 RESID 6 (H): H 7.457 7.457 8.016 -0.559 RESID 7 (L): N 121.536 121.536 121.359 0.177 RESID 7 (L): HA 3.903 3.903 4.347 -0.444 RESID 7 (L): C 172.872 172.872 176.526 -3.654 RESID 7 (L): CA 51.661 51.661 54.443 -2.782 RESID 7 (L): CB 39.808 39.808 43.232 -3.424 RESID 7 (L): H 6.540 6.540 7.585 -1.045 RESID 8 (K): N 119.261 119.261 119.597 -0.336 RESID 8 (K): HA 4.508 4.508 4.419 0.089 RESID 8 (K): C 172.587 172.587 175.656 -3.069 RESID 8 (K): CA 51.252 51.252 55.916 -4.664 RESID 8 (K): CB 33.375 33.375 34.590 -1.215 RESID 8 (K): H 8.492 8.492 8.439 0.053 RESID 9 (G): N 112.295 112.295 114.044 -1.749 RESID 9 (G): C 174.090 174.090 174.856 -0.766 RESID 9 (G): CA 43.824 43.824 44.657 -0.833 RESID 9 (G): H 8.694 8.694 8.301 0.393 RESID 10 (R): N 126.817 126.817 120.815 6.002 RESID 10 (R): HA 3.036 3.036 3.988 -0.952 RESID 10 (R): C 171.915 171.915 178.232 -6.317 RESID 10 (R): CA 55.701 55.701 58.431 -2.731 RESID 10 (R): CB 26.571 26.571 30.012 -3.441 RESID 10 (R): H 8.798 8.798 8.736 0.062 RESID 11 (E): N 113.440 113.440 119.352 -5.912 RESID 11 (E): HA 3.640 3.640 4.220 -0.580 RESID 11 (E): C 173.276 173.276 178.368 -5.092 RESID 11 (E): CA 55.429 55.429 58.941 -3.513 RESID 11 (E): CB 27.765 27.765 29.336 -1.571 RESID 11 (E): H 7.453 7.453 7.914 -0.461 RESID 12 (I): N 118.236 118.236 118.618 -0.382 RESID 12 (I): HA 2.869 2.869 4.199 -1.330 RESID 12 (I): C 176.838 176.838 177.241 -0.403 RESID 12 (I): CA 62.604 62.604 62.606 -0.002 RESID 12 (I): CB 34.803 34.803 38.556 -3.753 RESID 12 (I): H 7.499 7.499 8.179 -0.680 RESID 13 (G): N 104.389 104.389 108.159 -3.770 RESID 13 (G): C 174.111 174.111 175.502 -1.391 RESID 13 (G): CA 45.606 45.606 46.658 -1.052 RESID 13 (G): H 6.135 6.135 7.646 -1.511 RESID 14 (M): N 114.865 114.865 117.300 -2.435 RESID 14 (M): HA 3.952 3.952 4.790 -0.838 RESID 14 (M): CA 53.002 53.002 53.903 -0.901 RESID 14 (M): CB 30.242 30.242 33.210 -2.968 RESID 14 (M): H 7.977 7.977 7.977 -0.000 RESID 15 (W): N 122.784 122.784 122.020 0.764 RESID 15 (W): HA 3.725 3.725 4.516 -0.791 RESID 15 (W): C 175.377 175.377 176.908 -1.531 RESID 15 (W): CA 59.311 59.311 58.596 0.716 RESID 15 (W): CB 25.410 25.410 31.738 -6.327 RESID 15 (W): H 7.489 7.489 7.639 -0.150 RESID 17 (A): HA 3.773 3.773 3.894 -0.121 RESID 17 (A): CA 51.092 51.092 52.922 -1.830 RESID 17 (A): CB 15.083 15.083 18.776 -3.693 RESID 18 (K): N 115.668 115.668 122.833 -7.165 RESID 18 (K): HA 4.002 4.002 3.639 0.363 RESID 18 (K): C 175.108 175.108 176.844 -1.736 RESID 18 (K): CA 52.995 52.995 57.144 -4.149 RESID 18 (K): CB 28.686 28.686 32.492 -3.806 RESID 18 (K): H 7.246 7.246 8.149 -0.903 RESID 19 (K): N 121.064 121.064 116.428 4.636 RESID 19 (K): HA 3.858 3.858 3.941 -0.083 RESID 19 (K): C 172.881 172.881 176.167 -3.286 RESID 19 (K): CA 53.325 53.325 58.136 -4.811 RESID 19 (K): CB 29.238 29.238 31.030 -1.792 RESID 19 (K): H 7.841 7.841 7.940 -0.099 N HA C CA CB H RESID 4 (P): ----- 0.127 ----- -3.856 -2.356 ----- RESID 5 (G): 0.990 ----- 1.496 -1.042 ----- -0.465 RESID 6 (H): -4.497 -0.259 -3.605 -1.649 -2.598 -0.559 RESID 7 (L): 0.177 -0.444 -3.654 -2.782 -3.424 -1.045 RESID 8 (K): -0.336 0.089 -3.069 -4.664 -1.215 0.053 RESID 9 (G): -1.749 ----- -0.766 -0.833 ----- 0.393 RESID 10 (R): 6.002 -0.952 -6.317 -2.731 -3.441 0.062 RESID 11 (E): -5.912 -0.580 -5.092 -3.513 -1.571 -0.461 RESID 12 (I): -0.382 -1.330 -0.403 -0.002 -3.753 -0.680 RESID 13 (G): -3.770 ----- -1.391 -1.052 ----- -1.511 RESID 14 (M): -2.435 -0.838 ----- -0.901 -2.968 -0.000 RESID 15 (W): 0.764 -0.791 -1.531 0.716 -6.327 -0.150 RESID 17 (A): ----- -0.121 ----- -1.830 -3.693 ----- RESID 18 (K): -7.165 0.363 -1.736 -4.149 -3.806 -0.903 RESID 19 (K): 4.636 -0.083 -3.286 -4.811 -1.792 -0.099 DATA CS_STAT_INFO N RMS: 3.814 ppm Count: 13 Average Difference: 1.052 +/- 3.815 ppm DATA CS_STAT_INFO HA RMS: 0.527 ppm Count: 19 Average Difference: 0.211 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 3.197 ppm Count: 12 Average Difference: 2.446 +/- 2.151 ppm DATA CS_STAT_INFO CA RMS: 2.690 ppm Count: 16 Average Difference: 2.131 +/- 1.695 ppm DATA CS_STAT_INFO CB RMS: 3.219 ppm Count: 13 Average Difference: 2.781 +/- 1.686 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 13 Average Difference: 0.413 +/- 0.530 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.409 4.409 4.586 -0.177 RESID 3 (H): CA 53.098 53.098 53.259 -0.161 RESID 3 (H): CB 28.867 28.867 31.732 -2.865 RESID 4 (P): HA 3.972 3.972 3.894 0.078 RESID 4 (P): CA 60.186 60.186 64.245 -4.059 RESID 4 (P): CB 29.541 29.541 31.686 -2.145 RESID 5 (G): N 107.940 107.940 108.280 -0.340 RESID 5 (G): C 175.807 175.807 174.858 0.949 RESID 5 (G): CA 43.979 43.979 46.051 -2.072 RESID 5 (G): H 8.315 8.315 8.685 -0.370 RESID 6 (H): N 114.183 114.183 117.458 -3.275 RESID 6 (H): HA 4.511 4.511 4.569 -0.058 RESID 6 (H): C 171.192 171.192 174.810 -3.618 RESID 6 (H): CA 53.404 53.404 55.970 -2.566 RESID 6 (H): CB 27.292 27.292 30.479 -3.187 RESID 6 (H): H 7.457 7.457 7.516 -0.059 RESID 7 (L): N 121.536 121.536 116.496 5.040 RESID 7 (L): HA 3.903 3.903 4.820 -0.917 RESID 7 (L): C 172.872 172.872 175.028 -2.156 RESID 7 (L): CA 51.661 51.661 52.768 -1.107 RESID 7 (L): CB 39.808 39.808 43.909 -4.101 RESID 7 (L): H 6.540 6.540 7.384 -0.844 RESID 8 (K): N 119.261 119.261 118.592 0.669 RESID 8 (K): HA 4.508 4.508 4.634 -0.126 RESID 8 (K): C 172.587 172.587 176.766 -4.179 RESID 8 (K): CA 51.252 51.252 55.392 -4.140 RESID 8 (K): CB 33.375 33.375 34.699 -1.323 RESID 8 (K): H 8.492 8.492 8.543 -0.051 RESID 9 (G): N 112.295 112.295 108.803 3.492 RESID 9 (G): C 174.090 174.090 174.988 -0.898 RESID 9 (G): CA 43.824 43.824 44.626 -0.802 RESID 9 (G): H 8.694 8.694 8.150 0.544 RESID 10 (R): N 126.817 126.817 120.901 5.916 RESID 10 (R): HA 3.036 3.036 4.010 -0.974 RESID 10 (R): C 171.915 171.915 177.925 -6.010 RESID 10 (R): CA 55.701 55.701 58.246 -2.545 RESID 10 (R): CB 26.571 26.571 30.154 -3.583 RESID 10 (R): H 8.798 8.798 8.669 0.129 RESID 11 (E): N 113.440 113.440 120.179 -6.739 RESID 11 (E): HA 3.640 3.640 4.176 -0.536 RESID 11 (E): C 173.276 173.276 178.787 -5.511 RESID 11 (E): CA 55.429 55.429 59.174 -3.745 RESID 11 (E): CB 27.765 27.765 29.541 -1.776 RESID 11 (E): H 7.453 7.453 7.914 -0.461 RESID 12 (I): N 118.236 118.236 119.746 -1.510 RESID 12 (I): HA 2.869 2.869 4.114 -1.245 RESID 12 (I): C 176.838 176.838 177.988 -1.150 RESID 12 (I): CA 62.604 62.604 63.535 -0.931 RESID 12 (I): CB 34.803 34.803 38.062 -3.259 RESID 12 (I): H 7.499 7.499 7.631 -0.132 RESID 13 (G): N 104.389 104.389 108.670 -4.281 RESID 13 (G): C 174.111 174.111 175.412 -1.301 RESID 13 (G): CA 45.606 45.606 47.403 -1.796 RESID 13 (G): H 6.135 6.135 8.071 -1.936 RESID 14 (M): N 114.865 114.865 116.580 -1.715 RESID 14 (M): HA 3.952 3.952 4.739 -0.787 RESID 14 (M): CA 53.002 53.002 55.416 -2.414 RESID 14 (M): CB 30.242 30.242 34.095 -3.853 RESID 14 (M): H 7.977 7.977 7.620 0.357 RESID 15 (W): N 122.784 122.784 120.900 1.884 RESID 15 (W): HA 3.725 3.725 4.546 -0.821 RESID 15 (W): C 175.377 175.377 176.230 -0.853 RESID 15 (W): CA 59.311 59.311 59.497 -0.186 RESID 15 (W): CB 25.410 25.410 31.199 -5.789 RESID 15 (W): H 7.489 7.489 8.012 -0.523 RESID 17 (A): HA 3.773 3.773 4.209 -0.436 RESID 17 (A): CA 51.092 51.092 51.930 -0.838 RESID 17 (A): CB 15.083 15.083 17.217 -2.134 RESID 18 (K): N 115.668 115.668 120.680 -5.012 RESID 18 (K): HA 4.002 4.002 3.934 0.068 RESID 18 (K): C 175.108 175.108 177.104 -1.996 RESID 18 (K): CA 52.995 52.995 56.631 -3.636 RESID 18 (K): CB 28.686 28.686 32.433 -3.747 RESID 18 (K): H 7.246 7.246 8.315 -1.069 RESID 19 (K): N 121.064 121.064 116.427 4.637 RESID 19 (K): HA 3.858 3.858 3.841 0.017 RESID 19 (K): C 172.881 172.881 176.308 -3.427 RESID 19 (K): CA 53.325 53.325 58.523 -5.198 RESID 19 (K): CB 29.238 29.238 31.035 -1.797 RESID 19 (K): H 7.841 7.841 8.429 -0.588 N HA C CA CB H RESID 4 (P): ----- 0.078 ----- -4.059 -2.145 ----- RESID 5 (G): -0.340 ----- 0.949 -2.072 ----- -0.370 RESID 6 (H): -3.275 -0.058 -3.618 -2.566 -3.187 -0.059 RESID 7 (L): 5.040 -0.917 -2.156 -1.107 -4.101 -0.844 RESID 8 (K): 0.669 -0.126 -4.179 -4.140 -1.323 -0.051 RESID 9 (G): 3.492 ----- -0.898 -0.802 ----- 0.544 RESID 10 (R): 5.916 -0.974 -6.010 -2.545 -3.583 0.129 RESID 11 (E): -6.739 -0.536 -5.511 -3.745 -1.776 -0.461 RESID 12 (I): -1.510 -1.245 -1.150 -0.931 -3.259 -0.132 RESID 13 (G): -4.281 ----- -1.301 -1.796 ----- -1.936 RESID 14 (M): -1.715 -0.787 ----- -2.414 -3.853 0.357 RESID 15 (W): 1.884 -0.821 -0.853 -0.186 -5.789 -0.523 RESID 17 (A): ----- -0.436 ----- -0.838 -2.134 ----- RESID 18 (K): -5.012 0.068 -1.996 -3.636 -3.747 -1.069 RESID 19 (K): 4.637 0.017 -3.427 -5.198 -1.797 -0.588 DATA CS_STAT_INFO N RMS: 3.952 ppm Count: 13 Average Difference: 0.095 +/- 4.112 ppm DATA CS_STAT_INFO HA RMS: 0.564 ppm Count: 19 Average Difference: 0.215 +/- 0.536 ppm DATA CS_STAT_INFO C RMS: 3.200 ppm Count: 12 Average Difference: 2.513 +/- 2.070 ppm DATA CS_STAT_INFO CA RMS: 2.713 ppm Count: 16 Average Difference: 2.262 +/- 1.547 ppm DATA CS_STAT_INFO CB RMS: 3.262 ppm Count: 13 Average Difference: 3.043 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 13 Average Difference: 0.385 +/- 0.653 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.409 4.409 4.359 0.050 RESID 3 (H): CA 53.098 53.098 59.006 -5.908 RESID 3 (H): CB 28.867 28.867 28.475 0.392 RESID 4 (P): HA 3.972 3.972 3.737 0.235 RESID 4 (P): CA 60.186 60.186 63.752 -3.566 RESID 4 (P): CB 29.541 29.541 31.507 -1.966 RESID 5 (G): N 107.940 107.940 109.796 -1.856 RESID 5 (G): C 175.807 175.807 174.741 1.066 RESID 5 (G): CA 43.979 43.979 44.965 -0.986 RESID 5 (G): H 8.315 8.315 8.644 -0.329 RESID 6 (H): N 114.183 114.183 118.740 -4.557 RESID 6 (H): HA 4.511 4.511 4.739 -0.228 RESID 6 (H): C 171.192 171.192 174.901 -3.709 RESID 6 (H): CA 53.404 53.404 54.953 -1.549 RESID 6 (H): CB 27.292 27.292 29.838 -2.546 RESID 6 (H): H 7.457 7.457 7.331 0.126 RESID 7 (L): N 121.536 121.536 121.949 -0.413 RESID 7 (L): HA 3.903 3.903 4.572 -0.669 RESID 7 (L): C 172.872 172.872 176.832 -3.960 RESID 7 (L): CA 51.661 51.661 54.227 -2.566 RESID 7 (L): CB 39.808 39.808 42.899 -3.091 RESID 7 (L): H 6.540 6.540 7.399 -0.859 RESID 8 (K): N 119.261 119.261 121.613 -2.352 RESID 8 (K): HA 4.508 4.508 4.539 -0.031 RESID 8 (K): C 172.587 172.587 176.046 -3.459 RESID 8 (K): CA 51.252 51.252 55.590 -4.338 RESID 8 (K): CB 33.375 33.375 33.785 -0.410 RESID 8 (K): H 8.492 8.492 8.309 0.183 RESID 9 (G): N 112.295 112.295 112.746 -0.451 RESID 9 (G): C 174.090 174.090 175.102 -1.012 RESID 9 (G): CA 43.824 43.824 44.483 -0.659 RESID 9 (G): H 8.694 8.694 8.272 0.422 RESID 10 (R): N 126.817 126.817 120.500 6.317 RESID 10 (R): HA 3.036 3.036 3.905 -0.869 RESID 10 (R): C 171.915 171.915 178.067 -6.152 RESID 10 (R): CA 55.701 55.701 58.999 -3.298 RESID 10 (R): CB 26.571 26.571 30.188 -3.617 RESID 10 (R): H 8.798 8.798 8.747 0.051 RESID 11 (E): N 113.440 113.440 119.174 -5.734 RESID 11 (E): HA 3.640 3.640 4.111 -0.471 RESID 11 (E): C 173.276 173.276 179.354 -6.078 RESID 11 (E): CA 55.429 55.429 59.289 -3.860 RESID 11 (E): CB 27.765 27.765 29.394 -1.629 RESID 11 (E): H 7.453 7.453 8.142 -0.689 RESID 12 (I): N 118.236 118.236 118.668 -0.432 RESID 12 (I): HA 2.869 2.869 4.207 -1.338 RESID 12 (I): C 176.838 176.838 177.435 -0.597 RESID 12 (I): CA 62.604 62.604 62.982 -0.378 RESID 12 (I): CB 34.803 34.803 38.271 -3.468 RESID 12 (I): H 7.499 7.499 8.705 -1.206 RESID 13 (G): N 104.389 104.389 108.080 -3.691 RESID 13 (G): C 174.111 174.111 175.157 -1.046 RESID 13 (G): CA 45.606 45.606 46.924 -1.318 RESID 13 (G): H 6.135 6.135 7.706 -1.571 RESID 14 (M): N 114.865 114.865 117.706 -2.841 RESID 14 (M): HA 3.952 3.952 4.830 -0.878 RESID 14 (M): CA 53.002 53.002 54.601 -1.599 RESID 14 (M): CB 30.242 30.242 33.220 -2.978 RESID 14 (M): H 7.977 7.977 8.086 -0.109 RESID 15 (W): N 122.784 122.784 122.723 0.061 RESID 15 (W): HA 3.725 3.725 4.235 -0.510 RESID 15 (W): C 175.377 175.377 177.518 -2.141 RESID 15 (W): CA 59.311 59.311 61.203 -1.892 RESID 15 (W): CB 25.410 25.410 29.992 -4.582 RESID 15 (W): H 7.489 7.489 8.116 -0.627 RESID 17 (A): HA 3.773 3.773 3.938 -0.165 RESID 17 (A): CA 51.092 51.092 53.227 -2.135 RESID 17 (A): CB 15.083 15.083 18.808 -3.725 RESID 18 (K): N 115.668 115.668 120.946 -5.278 RESID 18 (K): HA 4.002 4.002 3.919 0.083 RESID 18 (K): C 175.108 175.108 176.081 -0.973 RESID 18 (K): CA 52.995 52.995 56.138 -3.143 RESID 18 (K): CB 28.686 28.686 31.527 -2.841 RESID 18 (K): H 7.246 7.246 7.808 -0.562 RESID 19 (K): N 121.064 121.064 115.880 5.184 RESID 19 (K): HA 3.858 3.858 3.912 -0.054 RESID 19 (K): C 172.881 172.881 175.356 -2.475 RESID 19 (K): CA 53.325 53.325 57.236 -3.911 RESID 19 (K): CB 29.238 29.238 31.010 -1.772 RESID 19 (K): H 7.841 7.841 7.841 0.000 N HA C CA CB H RESID 4 (P): ----- 0.235 ----- -3.566 -1.966 ----- RESID 5 (G): -1.856 ----- 1.066 -0.986 ----- -0.329 RESID 6 (H): -4.557 -0.228 -3.709 -1.549 -2.546 0.126 RESID 7 (L): -0.413 -0.669 -3.960 -2.566 -3.091 -0.859 RESID 8 (K): -2.352 -0.031 -3.459 -4.338 -0.410 0.183 RESID 9 (G): -0.451 ----- -1.012 -0.659 ----- 0.422 RESID 10 (R): 6.317 -0.869 -6.152 -3.298 -3.617 0.051 RESID 11 (E): -5.734 -0.471 -6.078 -3.860 -1.629 -0.689 RESID 12 (I): -0.432 -1.338 -0.597 -0.378 -3.468 -1.206 RESID 13 (G): -3.691 ----- -1.046 -1.318 ----- -1.571 RESID 14 (M): -2.841 -0.878 ----- -1.599 -2.978 -0.109 RESID 15 (W): 0.061 -0.510 -2.141 -1.892 -4.582 -0.627 RESID 17 (A): ----- -0.165 ----- -2.135 -3.725 ----- RESID 18 (K): -5.278 0.083 -0.973 -3.143 -2.841 -0.562 RESID 19 (K): 5.184 -0.054 -2.475 -3.911 -1.772 0.000 DATA CS_STAT_INFO N RMS: 3.716 ppm Count: 13 Average Difference: 1.234 +/- 3.648 ppm DATA CS_STAT_INFO HA RMS: 0.513 ppm Count: 19 Average Difference: 0.204 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 3.310 ppm Count: 12 Average Difference: 2.545 +/- 2.211 ppm DATA CS_STAT_INFO CA RMS: 2.962 ppm Count: 16 Average Difference: 2.569 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 2.814 ppm Count: 13 Average Difference: 2.479 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 13 Average Difference: 0.398 +/- 0.587 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.409 4.409 4.792 -0.383 RESID 3 (H): CA 53.098 53.098 52.550 0.548 RESID 3 (H): CB 28.867 28.867 29.262 -0.394 RESID 4 (P): HA 3.972 3.972 3.946 0.026 RESID 4 (P): CA 60.186 60.186 63.725 -3.539 RESID 4 (P): CB 29.541 29.541 32.025 -2.484 RESID 5 (G): N 107.940 107.940 106.766 1.174 RESID 5 (G): C 175.807 175.807 174.879 0.928 RESID 5 (G): CA 43.979 43.979 45.322 -1.343 RESID 5 (G): H 8.315 8.315 8.684 -0.369 RESID 6 (H): N 114.183 114.183 119.890 -5.707 RESID 6 (H): HA 4.511 4.511 4.774 -0.263 RESID 6 (H): C 171.192 171.192 175.580 -4.388 RESID 6 (H): CA 53.404 53.404 54.990 -1.586 RESID 6 (H): CB 27.292 27.292 29.504 -2.212 RESID 6 (H): H 7.457 7.457 8.869 -1.412 RESID 7 (L): N 121.536 121.536 121.997 -0.461 RESID 7 (L): HA 3.903 3.903 4.024 -0.121 RESID 7 (L): C 172.872 172.872 176.572 -3.700 RESID 7 (L): CA 51.661 51.661 54.212 -2.551 RESID 7 (L): CB 39.808 39.808 42.584 -2.776 RESID 7 (L): H 6.540 6.540 7.561 -1.021 RESID 8 (K): N 119.261 119.261 123.269 -4.008 RESID 8 (K): HA 4.508 4.508 4.453 0.055 RESID 8 (K): C 172.587 172.587 176.187 -3.600 RESID 8 (K): CA 51.252 51.252 55.401 -4.149 RESID 8 (K): CB 33.375 33.375 34.053 -0.678 RESID 8 (K): H 8.492 8.492 8.493 -0.001 RESID 9 (G): N 112.295 112.295 113.614 -1.319 RESID 9 (G): C 174.090 174.090 174.986 -0.896 RESID 9 (G): CA 43.824 43.824 44.414 -0.590 RESID 9 (G): H 8.694 8.694 8.224 0.470 RESID 10 (R): N 126.817 126.817 120.791 6.026 RESID 10 (R): HA 3.036 3.036 3.881 -0.845 RESID 10 (R): C 171.915 171.915 178.011 -6.096 RESID 10 (R): CA 55.701 55.701 59.120 -3.419 RESID 10 (R): CB 26.571 26.571 30.096 -3.525 RESID 10 (R): H 8.798 8.798 8.743 0.055 RESID 11 (E): N 113.440 113.440 119.404 -5.964 RESID 11 (E): HA 3.640 3.640 4.111 -0.471 RESID 11 (E): C 173.276 173.276 179.235 -5.959 RESID 11 (E): CA 55.429 55.429 59.256 -3.827 RESID 11 (E): CB 27.765 27.765 29.296 -1.530 RESID 11 (E): H 7.453 7.453 8.144 -0.691 RESID 12 (I): N 118.236 118.236 118.280 -0.044 RESID 12 (I): HA 2.869 2.869 4.236 -1.367 RESID 12 (I): C 176.838 176.838 177.714 -0.876 RESID 12 (I): CA 62.604 62.604 62.845 -0.241 RESID 12 (I): CB 34.803 34.803 38.189 -3.386 RESID 12 (I): H 7.499 7.499 8.461 -0.962 RESID 13 (G): N 104.389 104.389 108.402 -4.013 RESID 13 (G): C 174.111 174.111 175.414 -1.303 RESID 13 (G): CA 45.606 45.606 46.596 -0.990 RESID 13 (G): H 6.135 6.135 7.651 -1.516 RESID 14 (M): N 114.865 114.865 118.230 -3.365 RESID 14 (M): HA 3.952 3.952 4.711 -0.759 RESID 14 (M): CA 53.002 53.002 54.362 -1.360 RESID 14 (M): CB 30.242 30.242 32.598 -2.356 RESID 14 (M): H 7.977 7.977 8.066 -0.089 RESID 15 (W): N 122.784 122.784 121.665 1.119 RESID 15 (W): HA 3.725 3.725 4.276 -0.551 RESID 15 (W): C 175.377 175.377 176.344 -0.967 RESID 15 (W): CA 59.311 59.311 60.492 -1.181 RESID 15 (W): CB 25.410 25.410 30.050 -4.640 RESID 15 (W): H 7.489 7.489 7.933 -0.444 RESID 17 (A): HA 3.773 3.773 4.287 -0.514 RESID 17 (A): CA 51.092 51.092 50.503 0.589 RESID 17 (A): CB 15.083 15.083 19.008 -3.925 RESID 18 (K): N 115.668 115.668 124.358 -8.690 RESID 18 (K): HA 4.002 4.002 4.003 -0.001 RESID 18 (K): C 175.108 175.108 176.023 -0.915 RESID 18 (K): CA 52.995 52.995 57.215 -4.220 RESID 18 (K): CB 28.686 28.686 32.583 -3.897 RESID 18 (K): H 7.246 7.246 8.408 -1.162 RESID 19 (K): N 121.064 121.064 117.672 3.392 RESID 19 (K): HA 3.858 3.858 3.912 -0.054 RESID 19 (K): C 172.881 172.881 175.228 -2.347 RESID 19 (K): CA 53.325 53.325 56.818 -3.493 RESID 19 (K): CB 29.238 29.238 30.953 -1.715 RESID 19 (K): H 7.841 7.841 8.097 -0.256 N HA C CA CB H RESID 4 (P): ----- 0.026 ----- -3.539 -2.484 ----- RESID 5 (G): 1.174 ----- 0.928 -1.343 ----- -0.369 RESID 6 (H): -5.707 -0.263 -4.388 -1.586 -2.212 -1.412 RESID 7 (L): -0.461 -0.121 -3.700 -2.551 -2.776 -1.021 RESID 8 (K): -4.008 0.055 -3.600 -4.149 -0.678 -0.001 RESID 9 (G): -1.319 ----- -0.896 -0.590 ----- 0.470 RESID 10 (R): 6.026 -0.845 -6.096 -3.419 -3.525 0.055 RESID 11 (E): -5.964 -0.471 -5.959 -3.827 -1.530 -0.691 RESID 12 (I): -0.044 -1.367 -0.876 -0.241 -3.386 -0.962 RESID 13 (G): -4.013 ----- -1.303 -0.990 ----- -1.516 RESID 14 (M): -3.365 -0.759 ----- -1.360 -2.356 -0.089 RESID 15 (W): 1.119 -0.551 -0.967 -1.181 -4.640 -0.444 RESID 17 (A): ----- -0.514 ----- 0.589 -3.925 ----- RESID 18 (K): -8.690 -0.001 -0.915 -4.220 -3.897 -1.162 RESID 19 (K): 3.392 -0.054 -2.347 -3.493 -1.715 -0.256 DATA CS_STAT_INFO N RMS: 4.293 ppm Count: 13 Average Difference: 1.682 +/- 4.111 ppm DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 19 Average Difference: 0.230 +/- 0.463 ppm DATA CS_STAT_INFO C RMS: 3.291 ppm Count: 12 Average Difference: 2.510 +/- 2.224 ppm DATA CS_STAT_INFO CA RMS: 2.527 ppm Count: 16 Average Difference: 1.959 +/- 1.648 ppm DATA CS_STAT_INFO CB RMS: 2.859 ppm Count: 13 Average Difference: 2.578 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.819 ppm Count: 13 Average Difference: 0.569 +/- 0.613 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.409 4.409 4.524 -0.115 RESID 3 (H): CA 53.098 53.098 56.511 -3.413 RESID 3 (H): CB 28.867 28.867 29.246 -0.379 RESID 4 (P): HA 3.972 3.972 4.311 -0.339 RESID 4 (P): CA 60.186 60.186 64.748 -4.562 RESID 4 (P): CB 29.541 29.541 31.703 -2.162 RESID 5 (G): N 107.940 107.940 108.681 -0.741 RESID 5 (G): C 175.807 175.807 175.006 0.801 RESID 5 (G): CA 43.979 43.979 45.847 -1.868 RESID 5 (G): H 8.315 8.315 8.820 -0.505 RESID 6 (H): N 114.183 114.183 118.958 -4.775 RESID 6 (H): HA 4.511 4.511 4.615 -0.104 RESID 6 (H): C 171.192 171.192 174.974 -3.782 RESID 6 (H): CA 53.404 53.404 55.713 -2.309 RESID 6 (H): CB 27.292 27.292 30.118 -2.826 RESID 6 (H): H 7.457 7.457 8.165 -0.708 RESID 7 (L): N 121.536 121.536 120.897 0.639 RESID 7 (L): HA 3.903 3.903 4.395 -0.492 RESID 7 (L): C 172.872 172.872 176.726 -3.854 RESID 7 (L): CA 51.661 51.661 54.566 -2.905 RESID 7 (L): CB 39.808 39.808 42.680 -2.872 RESID 7 (L): H 6.540 6.540 7.777 -1.237 RESID 8 (K): N 119.261 119.261 120.537 -1.276 RESID 8 (K): HA 4.508 4.508 4.519 -0.011 RESID 8 (K): C 172.587 172.587 176.007 -3.420 RESID 8 (K): CA 51.252 51.252 55.763 -4.511 RESID 8 (K): CB 33.375 33.375 34.426 -1.051 RESID 8 (K): H 8.492 8.492 8.137 0.355 RESID 9 (G): N 112.295 112.295 112.453 -0.158 RESID 9 (G): C 174.090 174.090 175.344 -1.254 RESID 9 (G): CA 43.824 43.824 44.705 -0.881 RESID 9 (G): H 8.694 8.694 8.324 0.370 RESID 10 (R): N 126.817 126.817 123.590 3.227 RESID 10 (R): HA 3.036 3.036 4.068 -1.032 RESID 10 (R): C 171.915 171.915 177.848 -5.933 RESID 10 (R): CA 55.701 55.701 58.221 -2.520 RESID 10 (R): CB 26.571 26.571 30.212 -3.641 RESID 10 (R): H 8.798 8.798 8.743 0.055 RESID 11 (E): N 113.440 113.440 119.106 -5.666 RESID 11 (E): HA 3.640 3.640 4.053 -0.412 RESID 11 (E): C 173.276 173.276 178.952 -5.676 RESID 11 (E): CA 55.429 55.429 59.038 -3.609 RESID 11 (E): CB 27.765 27.765 29.257 -1.492 RESID 11 (E): H 7.453 7.453 8.320 -0.867 RESID 12 (I): N 118.236 118.236 118.720 -0.484 RESID 12 (I): HA 2.869 2.869 4.291 -1.422 RESID 12 (I): C 176.838 176.838 177.548 -0.710 RESID 12 (I): CA 62.604 62.604 62.346 0.258 RESID 12 (I): CB 34.803 34.803 38.327 -3.524 RESID 12 (I): H 7.499 7.499 7.491 0.008 RESID 13 (G): N 104.389 104.389 108.969 -4.580 RESID 13 (G): C 174.111 174.111 175.406 -1.295 RESID 13 (G): CA 45.606 45.606 47.270 -1.664 RESID 13 (G): H 6.135 6.135 7.913 -1.778 RESID 14 (M): N 114.865 114.865 116.706 -1.841 RESID 14 (M): HA 3.952 3.952 4.765 -0.813 RESID 14 (M): CA 53.002 53.002 55.239 -2.237 RESID 14 (M): CB 30.242 30.242 33.922 -3.680 RESID 14 (M): H 7.977 7.977 7.928 0.049 RESID 15 (W): N 122.784 122.784 121.366 1.418 RESID 15 (W): HA 3.725 3.725 4.628 -0.903 RESID 15 (W): C 175.377 175.377 176.812 -1.435 RESID 15 (W): CA 59.311 59.311 60.209 -0.898 RESID 15 (W): CB 25.410 25.410 31.082 -5.672 RESID 15 (W): H 7.489 7.489 7.734 -0.245 RESID 17 (A): HA 3.773 3.773 4.287 -0.514 RESID 17 (A): CA 51.092 51.092 52.808 -1.716 RESID 17 (A): CB 15.083 15.083 17.824 -2.741 RESID 18 (K): N 115.668 115.668 116.027 -0.359 RESID 18 (K): HA 4.002 4.002 3.971 0.031 RESID 18 (K): C 175.108 175.108 176.676 -1.568 RESID 18 (K): CA 52.995 52.995 56.398 -3.403 RESID 18 (K): CB 28.686 28.686 31.199 -2.513 RESID 18 (K): H 7.246 7.246 8.059 -0.813 RESID 19 (K): N 121.064 121.064 117.003 4.061 RESID 19 (K): HA 3.858 3.858 3.791 0.067 RESID 19 (K): C 172.881 172.881 176.745 -3.864 RESID 19 (K): CA 53.325 53.325 58.278 -4.953 RESID 19 (K): CB 29.238 29.238 30.582 -1.344 RESID 19 (K): H 7.841 7.841 7.499 0.342 N HA C CA CB H RESID 4 (P): ----- -0.339 ----- -4.562 -2.162 ----- RESID 5 (G): -0.741 ----- 0.801 -1.868 ----- -0.505 RESID 6 (H): -4.775 -0.104 -3.782 -2.309 -2.826 -0.708 RESID 7 (L): 0.639 -0.492 -3.854 -2.905 -2.872 -1.237 RESID 8 (K): -1.276 -0.011 -3.420 -4.511 -1.051 0.355 RESID 9 (G): -0.158 ----- -1.254 -0.881 ----- 0.370 RESID 10 (R): 3.227 -1.032 -5.933 -2.520 -3.641 0.055 RESID 11 (E): -5.666 -0.412 -5.676 -3.609 -1.492 -0.867 RESID 12 (I): -0.484 -1.422 -0.710 0.258 -3.524 0.008 RESID 13 (G): -4.580 ----- -1.295 -1.664 ----- -1.778 RESID 14 (M): -1.841 -0.813 ----- -2.237 -3.680 0.049 RESID 15 (W): 1.418 -0.903 -1.435 -0.898 -5.672 -0.245 RESID 17 (A): ----- -0.514 ----- -1.716 -2.741 ----- RESID 18 (K): -0.359 0.031 -1.568 -3.403 -2.513 -0.813 RESID 19 (K): 4.061 0.067 -3.864 -4.953 -1.344 0.342 DATA CS_STAT_INFO N RMS: 2.924 ppm Count: 13 Average Difference: 0.810 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.565 ppm Count: 19 Average Difference: 0.241 +/- 0.525 ppm DATA CS_STAT_INFO C RMS: 3.318 ppm Count: 12 Average Difference: 2.666 +/- 2.063 ppm DATA CS_STAT_INFO CA RMS: 2.936 ppm Count: 16 Average Difference: 2.574 +/- 1.458 ppm DATA CS_STAT_INFO CB RMS: 2.927 ppm Count: 13 Average Difference: 2.608 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 13 Average Difference: 0.383 +/- 0.671 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.409 4.409 4.706 -0.297 RESID 3 (H): CA 53.098 53.098 53.119 -0.021 RESID 3 (H): CB 28.867 28.867 29.094 -0.227 RESID 4 (P): HA 3.972 3.972 3.885 0.087 RESID 4 (P): CA 60.186 60.186 64.130 -3.944 RESID 4 (P): CB 29.541 29.541 31.790 -2.249 RESID 5 (G): N 107.940 107.940 107.121 0.819 RESID 5 (G): C 175.807 175.807 174.464 1.343 RESID 5 (G): CA 43.979 43.979 45.192 -1.213 RESID 5 (G): H 8.315 8.315 8.808 -0.493 RESID 6 (H): N 114.183 114.183 118.400 -4.217 RESID 6 (H): HA 4.511 4.511 4.623 -0.112 RESID 6 (H): C 171.192 171.192 175.418 -4.226 RESID 6 (H): CA 53.404 53.404 55.658 -2.254 RESID 6 (H): CB 27.292 27.292 29.750 -2.458 RESID 6 (H): H 7.457 7.457 8.143 -0.686 RESID 7 (L): N 121.536 121.536 120.908 0.628 RESID 7 (L): HA 3.903 3.903 4.275 -0.372 RESID 7 (L): C 172.872 172.872 176.335 -3.463 RESID 7 (L): CA 51.661 51.661 54.577 -2.916 RESID 7 (L): CB 39.808 39.808 43.348 -3.540 RESID 7 (L): H 6.540 6.540 7.543 -1.003 RESID 8 (K): N 119.261 119.261 118.946 0.315 RESID 8 (K): HA 4.508 4.508 4.489 0.019 RESID 8 (K): C 172.587 172.587 175.656 -3.069 RESID 8 (K): CA 51.252 51.252 55.856 -4.604 RESID 8 (K): CB 33.375 33.375 35.488 -2.113 RESID 8 (K): H 8.492 8.492 8.253 0.239 RESID 9 (G): N 112.295 112.295 110.776 1.519 RESID 9 (G): C 174.090 174.090 174.767 -0.677 RESID 9 (G): CA 43.824 43.824 44.562 -0.738 RESID 9 (G): H 8.694 8.694 8.115 0.579 RESID 10 (R): N 126.817 126.817 120.201 6.616 RESID 10 (R): HA 3.036 3.036 3.985 -0.949 RESID 10 (R): C 171.915 171.915 178.305 -6.390 RESID 10 (R): CA 55.701 55.701 58.647 -2.946 RESID 10 (R): CB 26.571 26.571 30.110 -3.539 RESID 10 (R): H 8.798 8.798 8.730 0.068 RESID 11 (E): N 113.440 113.440 119.801 -6.361 RESID 11 (E): HA 3.640 3.640 4.160 -0.520 RESID 11 (E): C 173.276 173.276 179.122 -5.846 RESID 11 (E): CA 55.429 55.429 59.398 -3.969 RESID 11 (E): CB 27.765 27.765 29.450 -1.685 RESID 11 (E): H 7.453 7.453 8.082 -0.628 RESID 12 (I): N 118.236 118.236 119.144 -0.908 RESID 12 (I): HA 2.869 2.869 4.322 -1.453 RESID 12 (I): C 176.838 176.838 177.509 -0.671 RESID 12 (I): CA 62.604 62.604 62.359 0.245 RESID 12 (I): CB 34.803 34.803 38.281 -3.478 RESID 12 (I): H 7.499 7.499 8.119 -0.620 RESID 13 (G): N 104.389 104.389 108.491 -4.102 RESID 13 (G): C 174.111 174.111 175.166 -1.055 RESID 13 (G): CA 45.606 45.606 47.162 -1.556 RESID 13 (G): H 6.135 6.135 7.977 -1.842 RESID 14 (M): N 114.865 114.865 117.292 -2.427 RESID 14 (M): HA 3.952 3.952 4.773 -0.821 RESID 14 (M): CA 53.002 53.002 55.733 -2.731 RESID 14 (M): CB 30.242 30.242 33.795 -3.553 RESID 14 (M): H 7.977 7.977 7.548 0.429 RESID 15 (W): N 122.784 122.784 122.859 -0.075 RESID 15 (W): HA 3.725 3.725 4.257 -0.532 RESID 15 (W): C 175.377 175.377 177.096 -1.719 RESID 15 (W): CA 59.311 59.311 60.694 -1.383 RESID 15 (W): CB 25.410 25.410 30.051 -4.641 RESID 15 (W): H 7.489 7.489 8.016 -0.527 RESID 17 (A): HA 3.773 3.773 3.975 -0.202 RESID 17 (A): CA 51.092 51.092 53.056 -1.964 RESID 17 (A): CB 15.083 15.083 19.155 -4.072 RESID 18 (K): N 115.668 115.668 122.873 -7.205 RESID 18 (K): HA 4.002 4.002 3.896 0.106 RESID 18 (K): C 175.108 175.108 177.136 -2.028 RESID 18 (K): CA 52.995 52.995 56.687 -3.692 RESID 18 (K): CB 28.686 28.686 32.396 -3.710 RESID 18 (K): H 7.246 7.246 8.228 -0.982 RESID 19 (K): N 121.064 121.064 118.110 2.954 RESID 19 (K): HA 3.858 3.858 3.894 -0.036 RESID 19 (K): C 172.881 172.881 175.115 -2.234 RESID 19 (K): CA 53.325 53.325 57.992 -4.667 RESID 19 (K): CB 29.238 29.238 31.426 -2.188 RESID 19 (K): H 7.841 7.841 7.882 -0.041 N HA C CA CB H RESID 4 (P): ----- 0.087 ----- -3.944 -2.249 ----- RESID 5 (G): 0.819 ----- 1.343 -1.213 ----- -0.493 RESID 6 (H): -4.217 -0.112 -4.226 -2.254 -2.458 -0.686 RESID 7 (L): 0.628 -0.372 -3.463 -2.916 -3.540 -1.003 RESID 8 (K): 0.315 0.019 -3.069 -4.604 -2.113 0.239 RESID 9 (G): 1.519 ----- -0.677 -0.738 ----- 0.579 RESID 10 (R): 6.616 -0.949 -6.390 -2.946 -3.539 0.068 RESID 11 (E): -6.361 -0.520 -5.846 -3.969 -1.685 -0.628 RESID 12 (I): -0.908 -1.453 -0.671 0.245 -3.478 -0.620 RESID 13 (G): -4.102 ----- -1.055 -1.556 ----- -1.842 RESID 14 (M): -2.427 -0.821 ----- -2.731 -3.553 0.429 RESID 15 (W): -0.075 -0.532 -1.719 -1.383 -4.641 -0.527 RESID 17 (A): ----- -0.202 ----- -1.964 -4.072 ----- RESID 18 (K): -7.205 0.106 -2.028 -3.692 -3.710 -0.982 RESID 19 (K): 2.954 -0.036 -2.234 -4.667 -2.188 -0.041 DATA CS_STAT_INFO N RMS: 3.820 ppm Count: 13 Average Difference: 0.957 +/- 3.849 ppm DATA CS_STAT_INFO HA RMS: 0.525 ppm Count: 19 Average Difference: 0.194 +/- 0.502 ppm DATA CS_STAT_INFO C RMS: 3.293 ppm Count: 12 Average Difference: 2.503 +/- 2.236 ppm DATA CS_STAT_INFO CA RMS: 2.827 ppm Count: 16 Average Difference: 2.397 +/- 1.549 ppm DATA CS_STAT_INFO CB RMS: 3.100 ppm Count: 13 Average Difference: 2.881 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.770 ppm Count: 13 Average Difference: 0.424 +/- 0.670 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.409 4.409 4.875 -0.466 RESID 3 (H): CA 53.098 53.098 53.361 -0.263 RESID 3 (H): CB 28.867 28.867 29.167 -0.300 RESID 4 (P): HA 3.972 3.972 3.581 0.391 RESID 4 (P): CA 60.186 60.186 64.038 -3.852 RESID 4 (P): CB 29.541 29.541 31.672 -2.131 RESID 5 (G): N 107.940 107.940 105.395 2.545 RESID 5 (G): C 175.807 175.807 174.762 1.045 RESID 5 (G): CA 43.979 43.979 45.817 -1.838 RESID 5 (G): H 8.315 8.315 8.548 -0.233 RESID 6 (H): N 114.183 114.183 118.888 -4.705 RESID 6 (H): HA 4.511 4.511 4.729 -0.218 RESID 6 (H): C 171.192 171.192 175.296 -4.104 RESID 6 (H): CA 53.404 53.404 55.304 -1.900 RESID 6 (H): CB 27.292 27.292 29.887 -2.595 RESID 6 (H): H 7.457 7.457 7.071 0.386 RESID 7 (L): N 121.536 121.536 121.012 0.524 RESID 7 (L): HA 3.903 3.903 4.361 -0.458 RESID 7 (L): C 172.872 172.872 176.351 -3.479 RESID 7 (L): CA 51.661 51.661 54.157 -2.496 RESID 7 (L): CB 39.808 39.808 43.333 -3.525 RESID 7 (L): H 6.540 6.540 7.259 -0.719 RESID 8 (K): N 119.261 119.261 122.573 -3.312 RESID 8 (K): HA 4.508 4.508 4.488 0.020 RESID 8 (K): C 172.587 172.587 176.094 -3.507 RESID 8 (K): CA 51.252 51.252 55.891 -4.639 RESID 8 (K): CB 33.375 33.375 33.750 -0.375 RESID 8 (K): H 8.492 8.492 8.757 -0.265 RESID 9 (G): N 112.295 112.295 112.613 -0.318 RESID 9 (G): C 174.090 174.090 174.870 -0.780 RESID 9 (G): CA 43.824 43.824 44.557 -0.733 RESID 9 (G): H 8.694 8.694 8.185 0.509 RESID 10 (R): N 126.817 126.817 120.727 6.090 RESID 10 (R): HA 3.036 3.036 4.050 -1.014 RESID 10 (R): C 171.915 171.915 177.844 -5.929 RESID 10 (R): CA 55.701 55.701 58.066 -2.365 RESID 10 (R): CB 26.571 26.571 30.163 -3.592 RESID 10 (R): H 8.798 8.798 8.691 0.107 RESID 11 (E): N 113.440 113.440 120.361 -6.921 RESID 11 (E): HA 3.640 3.640 4.084 -0.444 RESID 11 (E): C 173.276 173.276 178.870 -5.594 RESID 11 (E): CA 55.429 55.429 59.160 -3.731 RESID 11 (E): CB 27.765 27.765 29.071 -1.306 RESID 11 (E): H 7.453 7.453 8.080 -0.627 RESID 12 (I): N 118.236 118.236 119.411 -1.175 RESID 12 (I): HA 2.869 2.869 3.915 -1.046 RESID 12 (I): C 176.838 176.838 177.347 -0.509 RESID 12 (I): CA 62.604 62.604 63.841 -1.237 RESID 12 (I): CB 34.803 34.803 37.889 -3.086 RESID 12 (I): H 7.499 7.499 7.516 -0.017 RESID 13 (G): N 104.389 104.389 107.404 -3.015 RESID 13 (G): C 174.111 174.111 175.760 -1.649 RESID 13 (G): CA 45.606 45.606 46.796 -1.190 RESID 13 (G): H 6.135 6.135 7.591 -1.456 RESID 14 (M): N 114.865 114.865 118.051 -3.186 RESID 14 (M): HA 3.952 3.952 4.863 -0.911 RESID 14 (M): CA 53.002 53.002 54.023 -1.021 RESID 14 (M): CB 30.242 30.242 33.154 -2.912 RESID 14 (M): H 7.977 7.977 8.198 -0.221 RESID 15 (W): N 122.784 122.784 124.008 -1.224 RESID 15 (W): HA 3.725 3.725 4.245 -0.520 RESID 15 (W): C 175.377 175.377 176.519 -1.142 RESID 15 (W): CA 59.311 59.311 60.760 -1.449 RESID 15 (W): CB 25.410 25.410 30.044 -4.634 RESID 15 (W): H 7.489 7.489 8.799 -1.310 RESID 17 (A): HA 3.773 3.773 3.975 -0.202 RESID 17 (A): CA 51.092 51.092 52.962 -1.870 RESID 17 (A): CB 15.083 15.083 18.439 -3.356 RESID 18 (K): N 115.668 115.668 124.083 -8.415 RESID 18 (K): HA 4.002 4.002 3.564 0.438 RESID 18 (K): C 175.108 175.108 176.842 -1.734 RESID 18 (K): CA 52.995 52.995 57.609 -4.614 RESID 18 (K): CB 28.686 28.686 33.002 -4.316 RESID 18 (K): H 7.246 7.246 8.456 -1.210 RESID 19 (K): N 121.064 121.064 116.086 4.978 RESID 19 (K): HA 3.858 3.858 3.859 -0.001 RESID 19 (K): C 172.881 172.881 176.609 -3.728 RESID 19 (K): CA 53.325 53.325 58.635 -5.310 RESID 19 (K): CB 29.238 29.238 30.804 -1.566 RESID 19 (K): H 7.841 7.841 8.135 -0.294 N HA C CA CB H RESID 4 (P): ----- 0.391 ----- -3.852 -2.131 ----- RESID 5 (G): 2.545 ----- 1.045 -1.838 ----- -0.233 RESID 6 (H): -4.705 -0.218 -4.104 -1.900 -2.595 0.386 RESID 7 (L): 0.524 -0.458 -3.479 -2.496 -3.525 -0.719 RESID 8 (K): -3.312 0.020 -3.507 -4.639 -0.375 -0.265 RESID 9 (G): -0.318 ----- -0.780 -0.733 ----- 0.509 RESID 10 (R): 6.090 -1.014 -5.929 -2.365 -3.592 0.107 RESID 11 (E): -6.921 -0.444 -5.594 -3.731 -1.306 -0.627 RESID 12 (I): -1.175 -1.046 -0.509 -1.237 -3.086 -0.017 RESID 13 (G): -3.015 ----- -1.649 -1.190 ----- -1.456 RESID 14 (M): -3.186 -0.911 ----- -1.021 -2.912 -0.221 RESID 15 (W): -1.224 -0.520 -1.142 -1.449 -4.634 -1.310 RESID 17 (A): ----- -0.202 ----- -1.870 -3.356 ----- RESID 18 (K): -8.415 0.438 -1.734 -4.614 -4.316 -1.210 RESID 19 (K): 4.978 -0.001 -3.728 -5.310 -1.566 -0.294 DATA CS_STAT_INFO N RMS: 4.320 ppm Count: 13 Average Difference: 1.395 +/- 4.256 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 19 Average Difference: 0.178 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 3.299 ppm Count: 12 Average Difference: 2.592 +/- 2.130 ppm DATA CS_STAT_INFO CA RMS: 2.837 ppm Count: 16 Average Difference: 2.407 +/- 1.551 ppm DATA CS_STAT_INFO CB RMS: 2.914 ppm Count: 13 Average Difference: 2.592 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 13 Average Difference: 0.412 +/- 0.625 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.409 4.409 4.048 0.361 RESID 3 (H): CA 53.098 53.098 55.742 -2.644 RESID 3 (H): CB 28.867 28.867 28.065 0.802 RESID 4 (P): HA 3.972 3.972 3.801 0.171 RESID 4 (P): CA 60.186 60.186 63.945 -3.759 RESID 4 (P): CB 29.541 29.541 31.666 -2.125 RESID 5 (G): N 107.940 107.940 103.855 4.085 RESID 5 (G): C 175.807 175.807 174.651 1.156 RESID 5 (G): CA 43.979 43.979 46.363 -2.384 RESID 5 (G): H 8.315 8.315 8.398 -0.083 RESID 6 (H): N 114.183 114.183 118.564 -4.381 RESID 6 (H): HA 4.511 4.511 4.547 -0.036 RESID 6 (H): C 171.192 171.192 175.197 -4.005 RESID 6 (H): CA 53.404 53.404 55.626 -2.222 RESID 6 (H): CB 27.292 27.292 29.854 -2.562 RESID 6 (H): H 7.457 7.457 7.140 0.317 RESID 7 (L): N 121.536 121.536 121.574 -0.038 RESID 7 (L): HA 3.903 3.903 4.297 -0.394 RESID 7 (L): C 172.872 172.872 176.464 -3.592 RESID 7 (L): CA 51.661 51.661 54.218 -2.557 RESID 7 (L): CB 39.808 39.808 42.550 -2.742 RESID 7 (L): H 6.540 6.540 7.508 -0.968 RESID 8 (K): N 119.261 119.261 121.888 -2.627 RESID 8 (K): HA 4.508 4.508 4.505 0.003 RESID 8 (K): C 172.587 172.587 176.341 -3.754 RESID 8 (K): CA 51.252 51.252 55.783 -4.532 RESID 8 (K): CB 33.375 33.375 33.904 -0.529 RESID 8 (K): H 8.492 8.492 8.202 0.290 RESID 9 (G): N 112.295 112.295 111.866 0.429 RESID 9 (G): C 174.090 174.090 175.179 -1.089 RESID 9 (G): CA 43.824 43.824 44.292 -0.468 RESID 9 (G): H 8.694 8.694 8.096 0.598 RESID 10 (R): N 126.817 126.817 120.504 6.313 RESID 10 (R): HA 3.036 3.036 3.931 -0.895 RESID 10 (R): C 171.915 171.915 177.888 -5.973 RESID 10 (R): CA 55.701 55.701 58.606 -2.905 RESID 10 (R): CB 26.571 26.571 30.112 -3.541 RESID 10 (R): H 8.798 8.798 8.704 0.094 RESID 11 (E): N 113.440 113.440 119.707 -6.267 RESID 11 (E): HA 3.640 3.640 4.102 -0.462 RESID 11 (E): C 173.276 173.276 179.010 -5.734 RESID 11 (E): CA 55.429 55.429 59.489 -4.060 RESID 11 (E): CB 27.765 27.765 29.057 -1.292 RESID 11 (E): H 7.453 7.453 7.969 -0.516 RESID 12 (I): N 118.236 118.236 119.385 -1.149 RESID 12 (I): HA 2.869 2.869 4.035 -1.166 RESID 12 (I): C 176.838 176.838 177.982 -1.144 RESID 12 (I): CA 62.604 62.604 63.640 -1.036 RESID 12 (I): CB 34.803 34.803 37.875 -3.072 RESID 12 (I): H 7.499 7.499 7.754 -0.255 RESID 13 (G): N 104.389 104.389 107.955 -3.566 RESID 13 (G): C 174.111 174.111 175.543 -1.432 RESID 13 (G): CA 45.606 45.606 46.850 -1.244 RESID 13 (G): H 6.135 6.135 7.685 -1.550 RESID 14 (M): N 114.865 114.865 117.556 -2.691 RESID 14 (M): HA 3.952 3.952 4.825 -0.873 RESID 14 (M): CA 53.002 53.002 54.266 -1.264 RESID 14 (M): CB 30.242 30.242 33.479 -3.237 RESID 14 (M): H 7.977 7.977 8.041 -0.064 RESID 15 (W): N 122.784 122.784 123.317 -0.533 RESID 15 (W): HA 3.725 3.725 4.241 -0.516 RESID 15 (W): C 175.377 175.377 175.377 0.000 RESID 15 (W): CA 59.311 59.311 60.522 -1.211 RESID 15 (W): CB 25.410 25.410 30.274 -4.864 RESID 15 (W): H 7.489 7.489 8.680 -1.191 RESID 17 (A): HA 3.773 3.773 3.991 -0.218 RESID 17 (A): CA 51.092 51.092 53.658 -2.566 RESID 17 (A): CB 15.083 15.083 18.291 -3.208 RESID 18 (K): N 115.668 115.668 123.160 -7.492 RESID 18 (K): HA 4.002 4.002 4.023 -0.021 RESID 18 (K): C 175.108 175.108 177.140 -2.032 RESID 18 (K): CA 52.995 52.995 55.685 -2.690 RESID 18 (K): CB 28.686 28.686 32.645 -3.959 RESID 18 (K): H 7.246 7.246 7.491 -0.245 RESID 19 (K): N 121.064 121.064 118.392 2.672 RESID 19 (K): HA 3.858 3.858 3.848 0.010 RESID 19 (K): C 172.881 172.881 177.376 -4.495 RESID 19 (K): CA 53.325 53.325 58.209 -4.885 RESID 19 (K): CB 29.238 29.238 30.990 -1.752 RESID 19 (K): H 7.841 7.841 8.151 -0.310 N HA C CA CB H RESID 4 (P): ----- 0.171 ----- -3.759 -2.125 ----- RESID 5 (G): 4.085 ----- 1.156 -2.384 ----- -0.083 RESID 6 (H): -4.381 -0.036 -4.005 -2.222 -2.562 0.317 RESID 7 (L): -0.038 -0.394 -3.592 -2.557 -2.742 -0.968 RESID 8 (K): -2.627 0.003 -3.754 -4.532 -0.529 0.290 RESID 9 (G): 0.429 ----- -1.089 -0.468 ----- 0.598 RESID 10 (R): 6.313 -0.895 -5.973 -2.905 -3.541 0.094 RESID 11 (E): -6.267 -0.462 -5.734 -4.060 -1.292 -0.516 RESID 12 (I): -1.149 -1.166 -1.144 -1.036 -3.072 -0.255 RESID 13 (G): -3.566 ----- -1.432 -1.244 ----- -1.550 RESID 14 (M): -2.691 -0.873 ----- -1.264 -3.237 -0.064 RESID 15 (W): -0.533 -0.516 0.000 -1.211 -4.864 -1.191 RESID 17 (A): ----- -0.218 ----- -2.566 -3.208 ----- RESID 18 (K): -7.492 -0.021 -2.032 -2.690 -3.959 -0.245 RESID 19 (K): 2.672 0.010 -4.495 -4.885 -1.752 -0.310 DATA CS_STAT_INFO N RMS: 3.990 ppm Count: 13 Average Difference: 1.173 +/- 3.969 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 19 Average Difference: 0.144 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 3.438 ppm Count: 12 Average Difference: 2.675 +/- 2.256 ppm DATA CS_STAT_INFO CA RMS: 2.821 ppm Count: 16 Average Difference: 2.527 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 2.860 ppm Count: 13 Average Difference: 2.468 +/- 1.505 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 13 Average Difference: 0.299 +/- 0.622 ppm