For BMRB entry 26066: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 122.710 -1.653 RESID 2 (I): HA 4.131 4.131 4.340 -0.209 RESID 2 (I): CA 60.837 60.837 60.364 0.473 RESID 2 (I): CB 36.534 36.534 38.582 -2.048 RESID 2 (I): H 7.413 7.413 7.777 -0.364 RESID 3 (C): N 126.411 126.411 124.521 1.890 RESID 3 (C): HA 5.648 5.648 4.744 0.904 RESID 3 (C): CA 55.624 55.624 58.464 -2.840 RESID 3 (C): CB 47.273 47.273 29.269 18.004 RESID 3 (C): H 8.642 8.642 8.709 -0.067 RESID 4 (F): N 121.069 121.069 123.775 -2.706 RESID 4 (F): HA 4.857 4.857 5.007 -0.150 RESID 4 (F): CA 55.968 55.968 55.968 0.000 RESID 4 (F): CB 41.208 41.208 41.205 0.003 RESID 4 (F): H 8.979 8.979 8.359 0.620 RESID 5 (K): N 119.330 119.330 125.046 -5.716 RESID 5 (K): HA 4.897 4.897 4.392 0.505 RESID 5 (K): CA 54.575 54.575 55.194 -0.619 RESID 5 (K): CB 33.685 33.685 34.152 -0.467 RESID 5 (K): H 8.420 8.420 8.549 -0.129 RESID 6 (D): N 127.302 127.302 126.202 1.100 RESID 6 (D): HA 4.758 4.758 5.089 -0.331 RESID 6 (D): CA 52.408 52.408 52.434 -0.025 RESID 6 (D): CB 40.585 40.585 41.771 -1.186 RESID 6 (D): H 8.765 8.765 8.190 0.575 RESID 7 (P): HA 4.216 4.216 4.396 -0.180 RESID 7 (P): CA 64.682 64.682 64.618 0.064 RESID 7 (P): CB 31.496 31.496 31.780 -0.284 RESID 8 (F): N 115.531 115.531 116.285 -0.754 RESID 8 (F): HA 4.623 4.623 4.542 0.081 RESID 8 (F): CA 56.595 56.595 59.088 -2.493 RESID 8 (F): CB 38.495 38.495 39.047 -0.552 RESID 8 (F): H 7.905 7.905 8.488 -0.583 RESID 9 (G): N 108.059 108.059 106.491 1.568 RESID 9 (G): CA 45.233 45.233 44.712 0.520 RESID 9 (G): H 8.126 8.126 7.592 0.534 RESID 10 (S): HA 4.581 4.581 4.578 0.003 RESID 10 (S): CA 58.095 58.095 58.090 0.005 RESID 10 (S): H 8.422 8.422 7.984 0.438 RESID 11 (T): N 119.831 119.831 121.894 -2.063 RESID 11 (T): HA 4.590 4.590 4.351 0.239 RESID 11 (T): CA 62.893 62.893 62.283 0.610 RESID 11 (T): CB 69.249 69.249 68.831 0.418 RESID 11 (T): H 8.620 8.620 8.464 0.156 RESID 12 (L): N 130.204 130.204 128.821 1.383 RESID 12 (L): HA 4.531 4.531 4.552 -0.021 RESID 12 (L): CA 53.760 53.760 53.675 0.085 RESID 12 (L): CB 43.804 43.804 45.713 -1.909 RESID 12 (L): H 8.771 8.771 7.750 1.021 RESID 13 (C): N 120.436 120.436 119.415 1.021 RESID 13 (C): HA 5.178 5.178 4.668 0.510 RESID 13 (C): CA 55.296 55.296 57.941 -2.645 RESID 13 (C): CB 46.925 46.925 30.487 16.438 RESID 13 (C): H 8.621 8.621 8.407 0.214 RESID 14 (A): N 121.212 121.212 125.855 -4.643 RESID 14 (A): HA 4.769 4.769 4.989 -0.220 RESID 14 (A): CA 50.529 50.529 49.903 0.626 RESID 14 (A): CB 18.784 18.784 18.915 -0.130 RESID 14 (A): H 8.455 8.455 8.850 -0.395 RESID 15 (P): HA 4.321 4.321 4.366 -0.045 RESID 15 (P): CA 64.922 64.922 63.781 1.141 RESID 15 (P): CB 31.631 31.631 32.134 -0.503 N HA C CA CB H RESID 3 (C): 1.890 0.904 ----- -2.840 18.004 -0.067 RESID 4 (F): -2.706 -0.150 ----- 0.000 0.003 0.620 RESID 5 (K): -5.716 0.505 ----- -0.619 -0.467 -0.129 RESID 6 (D): 1.100 -0.331 ----- -0.025 -1.186 0.575 RESID 7 (P): ----- -0.180 ----- 0.064 -0.284 ----- RESID 8 (F): -0.754 0.081 ----- -2.493 -0.552 -0.583 RESID 9 (G): 1.568 ----- ----- 0.520 ----- 0.534 RESID 10 (S): ----- 0.003 ----- 0.005 ----- 0.438 RESID 11 (T): -2.063 0.239 ----- 0.610 0.418 0.156 RESID 12 (L): 1.383 -0.021 ----- 0.085 -1.909 1.021 RESID 13 (C): 1.021 0.510 ----- -2.645 16.438 0.214 RESID 14 (A): -4.643 -0.220 ----- 0.626 -0.130 -0.395 RESID 15 (P): ----- -0.045 ----- 1.141 -0.503 ----- DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 11 Average Difference: 0.961 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 15 Average Difference: -0.108 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.316 ppm Count: 14 Average Difference: 0.364 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 7.098 ppm Count: 12 Average Difference: -2.315 +/- 7.009 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 12 Average Difference: -0.168 +/- 0.488 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 122.593 -1.536 RESID 2 (I): HA 4.131 4.131 4.440 -0.309 RESID 2 (I): CA 60.837 60.837 59.472 1.365 RESID 2 (I): CB 36.534 36.534 37.673 -1.139 RESID 2 (I): H 7.413 7.413 7.786 -0.373 RESID 3 (C): N 126.411 126.411 127.451 -1.040 RESID 3 (C): HA 5.648 5.648 4.567 1.081 RESID 3 (C): CA 55.624 55.624 58.234 -2.610 RESID 3 (C): CB 47.273 47.273 28.037 19.236 RESID 3 (C): H 8.642 8.642 8.976 -0.334 RESID 4 (F): N 121.069 121.069 124.182 -3.113 RESID 4 (F): HA 4.857 4.857 4.953 -0.096 RESID 4 (F): CA 55.968 55.968 55.794 0.174 RESID 4 (F): CB 41.208 41.208 40.855 0.353 RESID 4 (F): H 8.979 8.979 8.060 0.919 RESID 5 (K): N 119.330 119.330 123.875 -4.545 RESID 5 (K): HA 4.897 4.897 4.464 0.433 RESID 5 (K): CA 54.575 54.575 55.660 -1.085 RESID 5 (K): CB 33.685 33.685 33.108 0.577 RESID 5 (K): H 8.420 8.420 8.466 -0.046 RESID 6 (D): N 127.302 127.302 126.167 1.135 RESID 6 (D): HA 4.758 4.758 4.824 -0.066 RESID 6 (D): CA 52.408 52.408 53.773 -1.365 RESID 6 (D): CB 40.585 40.585 41.691 -1.106 RESID 6 (D): H 8.765 8.765 8.058 0.707 RESID 7 (P): HA 4.216 4.216 4.325 -0.109 RESID 7 (P): CA 64.682 64.682 64.654 0.028 RESID 7 (P): CB 31.496 31.496 31.537 -0.041 RESID 8 (F): N 115.531 115.531 117.566 -2.035 RESID 8 (F): HA 4.623 4.623 4.541 0.082 RESID 8 (F): CA 56.595 56.595 57.995 -1.400 RESID 8 (F): CB 38.495 38.495 38.749 -0.254 RESID 8 (F): H 7.905 7.905 7.831 0.074 RESID 9 (G): N 108.059 108.059 106.893 1.166 RESID 9 (G): CA 45.233 45.233 44.822 0.411 RESID 9 (G): H 8.126 8.126 7.740 0.386 RESID 10 (S): HA 4.581 4.581 4.618 -0.037 RESID 10 (S): CA 58.095 58.095 58.767 -0.672 RESID 10 (S): H 8.422 8.422 7.970 0.452 RESID 11 (T): N 119.831 119.831 117.966 1.865 RESID 11 (T): HA 4.590 4.590 4.465 0.125 RESID 11 (T): CA 62.893 62.893 62.275 0.618 RESID 11 (T): CB 69.249 69.249 69.327 -0.078 RESID 11 (T): H 8.620 8.620 8.287 0.333 RESID 12 (L): N 130.204 130.204 128.347 1.857 RESID 12 (L): HA 4.531 4.531 4.660 -0.129 RESID 12 (L): CA 53.760 53.760 54.407 -0.647 RESID 12 (L): CB 43.804 43.804 46.080 -2.276 RESID 12 (L): H 8.771 8.771 8.043 0.728 RESID 13 (C): N 120.436 120.436 120.795 -0.359 RESID 13 (C): HA 5.178 5.178 4.900 0.278 RESID 13 (C): CA 55.296 55.296 57.491 -2.195 RESID 13 (C): CB 46.925 46.925 31.123 15.802 RESID 13 (C): H 8.621 8.621 8.283 0.338 RESID 14 (A): N 121.212 121.212 124.562 -3.350 RESID 14 (A): HA 4.769 4.769 4.934 -0.165 RESID 14 (A): CA 50.529 50.529 49.607 0.922 RESID 14 (A): CB 18.784 18.784 19.181 -0.397 RESID 14 (A): H 8.455 8.455 8.604 -0.149 RESID 15 (P): HA 4.321 4.321 4.376 -0.055 RESID 15 (P): CA 64.922 64.922 63.642 1.280 RESID 15 (P): CB 31.631 31.631 31.866 -0.235 N HA C CA CB H RESID 3 (C): -1.040 1.081 ----- -2.610 19.236 -0.334 RESID 4 (F): -3.113 -0.096 ----- 0.174 0.353 0.919 RESID 5 (K): -4.545 0.433 ----- -1.085 0.577 -0.046 RESID 6 (D): 1.135 -0.066 ----- -1.365 -1.106 0.707 RESID 7 (P): ----- -0.109 ----- 0.028 -0.041 ----- RESID 8 (F): -2.035 0.082 ----- -1.400 -0.254 0.074 RESID 9 (G): 1.166 ----- ----- 0.411 ----- 0.386 RESID 10 (S): ----- -0.037 ----- -0.672 ----- 0.452 RESID 11 (T): 1.865 0.125 ----- 0.618 -0.078 0.333 RESID 12 (L): 1.857 -0.129 ----- -0.647 -2.276 0.728 RESID 13 (C): -0.359 0.278 ----- -2.195 15.802 0.338 RESID 14 (A): -3.350 -0.165 ----- 0.922 -0.397 -0.149 RESID 15 (P): ----- -0.055 ----- 1.280 -0.235 ----- DATA CS_STAT_INFO N RMS: 2.313 ppm Count: 11 Average Difference: 0.905 +/- 2.233 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 15 Average Difference: -0.102 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 14 Average Difference: 0.370 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 7.235 ppm Count: 12 Average Difference: -2.537 +/- 7.077 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 12 Average Difference: -0.253 +/- 0.423 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 122.216 -1.159 RESID 2 (I): HA 4.131 4.131 4.027 0.104 RESID 2 (I): CA 60.837 60.837 61.534 -0.697 RESID 2 (I): CB 36.534 36.534 38.624 -2.090 RESID 2 (I): H 7.413 7.413 7.631 -0.218 RESID 3 (C): N 126.411 126.411 123.109 3.302 RESID 3 (C): HA 5.648 5.648 4.832 0.816 RESID 3 (C): CA 55.624 55.624 57.339 -1.715 RESID 3 (C): CB 47.273 47.273 31.262 16.011 RESID 3 (C): H 8.642 8.642 8.122 0.520 RESID 4 (F): N 121.069 121.069 120.052 1.017 RESID 4 (F): HA 4.857 4.857 4.914 -0.057 RESID 4 (F): CA 55.968 55.968 56.301 -0.333 RESID 4 (F): CB 41.208 41.208 42.598 -1.390 RESID 4 (F): H 8.979 8.979 9.049 -0.070 RESID 5 (K): N 119.330 119.330 120.777 -1.447 RESID 5 (K): HA 4.897 4.897 4.601 0.296 RESID 5 (K): CA 54.575 54.575 55.600 -1.025 RESID 5 (K): CB 33.685 33.685 33.563 0.122 RESID 5 (K): H 8.420 8.420 8.480 -0.060 RESID 6 (D): N 127.302 127.302 126.208 1.094 RESID 6 (D): HA 4.758 4.758 5.021 -0.263 RESID 6 (D): CA 52.408 52.408 52.048 0.360 RESID 6 (D): CB 40.585 40.585 42.122 -1.537 RESID 6 (D): H 8.765 8.765 8.357 0.408 RESID 7 (P): HA 4.216 4.216 4.377 -0.161 RESID 7 (P): CA 64.682 64.682 64.653 0.029 RESID 7 (P): CB 31.496 31.496 31.702 -0.206 RESID 8 (F): N 115.531 115.531 117.597 -2.066 RESID 8 (F): HA 4.623 4.623 4.497 0.126 RESID 8 (F): CA 56.595 56.595 58.441 -1.846 RESID 8 (F): CB 38.495 38.495 39.015 -0.520 RESID 8 (F): H 7.905 7.905 8.251 -0.346 RESID 9 (G): N 108.059 108.059 107.660 0.399 RESID 9 (G): CA 45.233 45.233 44.851 0.382 RESID 9 (G): H 8.126 8.126 7.670 0.456 RESID 10 (S): HA 4.581 4.581 4.492 0.089 RESID 10 (S): CA 58.095 58.095 59.095 -1.000 RESID 10 (S): H 8.422 8.422 8.223 0.199 RESID 11 (T): N 119.831 119.831 122.053 -2.222 RESID 11 (T): HA 4.590 4.590 4.327 0.263 RESID 11 (T): CA 62.893 62.893 62.377 0.517 RESID 11 (T): CB 69.249 69.249 69.230 0.019 RESID 11 (T): H 8.620 8.620 8.275 0.345 RESID 12 (L): N 130.204 130.204 130.690 -0.486 RESID 12 (L): HA 4.531 4.531 4.609 -0.078 RESID 12 (L): CA 53.760 53.760 54.338 -0.578 RESID 12 (L): CB 43.804 43.804 43.407 0.397 RESID 12 (L): H 8.771 8.771 8.364 0.407 RESID 13 (C): N 120.436 120.436 124.746 -4.310 RESID 13 (C): HA 5.178 5.178 4.926 0.252 RESID 13 (C): CA 55.296 55.296 57.649 -2.353 RESID 13 (C): CB 46.925 46.925 29.888 17.037 RESID 13 (C): H 8.621 8.621 8.723 -0.102 RESID 14 (A): N 121.212 121.212 127.243 -6.031 RESID 14 (A): HA 4.769 4.769 4.921 -0.152 RESID 14 (A): CA 50.529 50.529 49.516 1.013 RESID 14 (A): CB 18.784 18.784 19.015 -0.231 RESID 14 (A): H 8.455 8.455 8.777 -0.322 RESID 15 (P): HA 4.321 4.321 4.388 -0.067 RESID 15 (P): CA 64.922 64.922 63.614 1.308 RESID 15 (P): CB 31.631 31.631 31.878 -0.247 N HA C CA CB H RESID 3 (C): 3.302 0.816 ----- -1.715 16.011 0.520 RESID 4 (F): 1.017 -0.057 ----- -0.333 -1.390 -0.070 RESID 5 (K): -1.447 0.296 ----- -1.025 0.122 -0.060 RESID 6 (D): 1.094 -0.263 ----- 0.360 -1.537 0.408 RESID 7 (P): ----- -0.161 ----- 0.029 -0.206 ----- RESID 8 (F): -2.066 0.126 ----- -1.846 -0.520 -0.346 RESID 9 (G): 0.399 ----- ----- 0.382 ----- 0.456 RESID 10 (S): ----- 0.089 ----- -1.000 ----- 0.199 RESID 11 (T): -2.222 0.263 ----- 0.517 0.019 0.345 RESID 12 (L): -0.486 -0.078 ----- -0.578 0.397 0.407 RESID 13 (C): -4.310 0.252 ----- -2.353 17.037 -0.102 RESID 14 (A): -6.031 -0.152 ----- 1.013 -0.231 -0.322 RESID 15 (P): ----- -0.067 ----- 1.308 -0.247 ----- DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 11 Average Difference: 1.083 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 15 Average Difference: -0.112 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 14 Average Difference: 0.424 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 6.806 ppm Count: 12 Average Difference: -2.280 +/- 6.698 ppm DATA CS_STAT_INFO HN RMS: 0.324 ppm Count: 12 Average Difference: -0.102 +/- 0.321 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 122.136 -1.079 RESID 2 (I): HA 4.131 4.131 4.143 -0.012 RESID 2 (I): CA 60.837 60.837 60.406 0.431 RESID 2 (I): CB 36.534 36.534 38.394 -1.860 RESID 2 (I): H 7.413 7.413 7.686 -0.273 RESID 3 (C): N 126.411 126.411 126.097 0.314 RESID 3 (C): HA 5.648 5.648 4.595 1.053 RESID 3 (C): CA 55.624 55.624 58.394 -2.769 RESID 3 (C): CB 47.273 47.273 28.108 19.165 RESID 3 (C): H 8.642 8.642 8.669 -0.027 RESID 4 (F): N 121.069 121.069 124.105 -3.036 RESID 4 (F): HA 4.857 4.857 4.847 0.010 RESID 4 (F): CA 55.968 55.968 55.911 0.057 RESID 4 (F): CB 41.208 41.208 41.681 -0.472 RESID 4 (F): H 8.979 8.979 8.935 0.044 RESID 5 (K): N 119.330 119.330 121.347 -2.017 RESID 5 (K): HA 4.897 4.897 4.593 0.304 RESID 5 (K): CA 54.575 54.575 55.757 -1.182 RESID 5 (K): CB 33.685 33.685 33.357 0.328 RESID 5 (K): H 8.420 8.420 8.520 -0.100 RESID 6 (D): N 127.302 127.302 126.182 1.120 RESID 6 (D): HA 4.758 4.758 4.834 -0.076 RESID 6 (D): CA 52.408 52.408 52.507 -0.098 RESID 6 (D): CB 40.585 40.585 41.813 -1.228 RESID 6 (D): H 8.765 8.765 8.009 0.756 RESID 7 (P): HA 4.216 4.216 4.219 -0.003 RESID 7 (P): CA 64.682 64.682 64.471 0.211 RESID 7 (P): CB 31.496 31.496 31.624 -0.128 RESID 8 (F): N 115.531 115.531 117.721 -2.190 RESID 8 (F): HA 4.623 4.623 4.517 0.106 RESID 8 (F): CA 56.595 56.595 58.371 -1.776 RESID 8 (F): CB 38.495 38.495 38.772 -0.277 RESID 8 (F): H 7.905 7.905 7.883 0.022 RESID 9 (G): N 108.059 108.059 105.965 2.094 RESID 9 (G): CA 45.233 45.233 44.743 0.490 RESID 9 (G): H 8.126 8.126 7.531 0.595 RESID 10 (S): HA 4.581 4.581 4.489 0.092 RESID 10 (S): CA 58.095 58.095 59.529 -1.434 RESID 10 (S): H 8.422 8.422 8.191 0.231 RESID 11 (T): N 119.831 119.831 122.130 -2.299 RESID 11 (T): HA 4.590 4.590 4.532 0.058 RESID 11 (T): CA 62.893 62.893 62.357 0.536 RESID 11 (T): CB 69.249 69.249 69.554 -0.305 RESID 11 (T): H 8.620 8.620 8.349 0.271 RESID 12 (L): N 130.204 130.204 130.381 -0.177 RESID 12 (L): HA 4.531 4.531 4.842 -0.311 RESID 12 (L): CA 53.760 53.760 53.971 -0.211 RESID 12 (L): CB 43.804 43.804 44.561 -0.757 RESID 12 (L): H 8.771 8.771 8.380 0.391 RESID 13 (C): N 120.436 120.436 124.045 -3.609 RESID 13 (C): HA 5.178 5.178 5.108 0.070 RESID 13 (C): CA 55.296 55.296 57.868 -2.572 RESID 13 (C): CB 46.925 46.925 30.259 16.666 RESID 13 (C): H 8.621 8.621 8.789 -0.168 RESID 14 (A): N 121.212 121.212 125.920 -4.708 RESID 14 (A): HA 4.769 4.769 4.964 -0.195 RESID 14 (A): CA 50.529 50.529 49.625 0.904 RESID 14 (A): CB 18.784 18.784 19.174 -0.390 RESID 14 (A): H 8.455 8.455 8.507 -0.052 RESID 15 (P): HA 4.321 4.321 4.401 -0.080 RESID 15 (P): CA 64.922 64.922 63.699 1.223 RESID 15 (P): CB 31.631 31.631 31.904 -0.273 N HA C CA CB H RESID 3 (C): 0.314 1.053 ----- -2.769 19.165 -0.027 RESID 4 (F): -3.036 0.010 ----- 0.057 -0.472 0.044 RESID 5 (K): -2.017 0.304 ----- -1.182 0.328 -0.100 RESID 6 (D): 1.120 -0.076 ----- -0.098 -1.228 0.756 RESID 7 (P): ----- -0.003 ----- 0.211 -0.128 ----- RESID 8 (F): -2.190 0.106 ----- -1.776 -0.277 0.022 RESID 9 (G): 2.094 ----- ----- 0.490 ----- 0.595 RESID 10 (S): ----- 0.092 ----- -1.434 ----- 0.231 RESID 11 (T): -2.299 0.058 ----- 0.536 -0.305 0.271 RESID 12 (L): -0.177 -0.311 ----- -0.211 -0.757 0.391 RESID 13 (C): -3.609 0.070 ----- -2.572 16.666 -0.168 RESID 14 (A): -4.708 -0.195 ----- 0.904 -0.390 -0.052 RESID 15 (P): ----- -0.080 ----- 1.223 -0.273 ----- DATA CS_STAT_INFO N RMS: 2.440 ppm Count: 11 Average Difference: 1.417 +/- 2.083 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 15 Average Difference: -0.104 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 14 Average Difference: 0.442 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 7.367 ppm Count: 12 Average Difference: -2.539 +/- 7.223 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 12 Average Difference: -0.141 +/- 0.314 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 122.209 -1.152 RESID 2 (I): HA 4.131 4.131 4.318 -0.187 RESID 2 (I): CA 60.837 60.837 60.699 0.138 RESID 2 (I): CB 36.534 36.534 38.985 -2.451 RESID 2 (I): H 7.413 7.413 8.278 -0.865 RESID 3 (C): N 126.411 126.411 127.647 -1.236 RESID 3 (C): HA 5.648 5.648 4.622 1.026 RESID 3 (C): CA 55.624 55.624 59.002 -3.378 RESID 3 (C): CB 47.273 47.273 26.380 20.893 RESID 3 (C): H 8.642 8.642 8.946 -0.304 RESID 4 (F): N 121.069 121.069 124.666 -3.597 RESID 4 (F): HA 4.857 4.857 4.977 -0.120 RESID 4 (F): CA 55.968 55.968 55.910 0.058 RESID 4 (F): CB 41.208 41.208 41.464 -0.256 RESID 4 (F): H 8.979 8.979 7.848 1.131 RESID 5 (K): N 119.330 119.330 122.493 -3.163 RESID 5 (K): HA 4.897 4.897 4.512 0.385 RESID 5 (K): CA 54.575 54.575 54.853 -0.278 RESID 5 (K): CB 33.685 33.685 32.452 1.233 RESID 5 (K): H 8.420 8.420 8.401 0.019 RESID 6 (D): N 127.302 127.302 124.492 2.810 RESID 6 (D): HA 4.758 4.758 4.732 0.026 RESID 6 (D): CA 52.408 52.408 52.546 -0.138 RESID 6 (D): CB 40.585 40.585 40.628 -0.043 RESID 6 (D): H 8.765 8.765 8.470 0.295 RESID 7 (P): HA 4.216 4.216 4.338 -0.122 RESID 7 (P): CA 64.682 64.682 64.254 0.428 RESID 7 (P): CB 31.496 31.496 31.612 -0.116 RESID 8 (F): N 115.531 115.531 116.593 -1.062 RESID 8 (F): HA 4.623 4.623 4.540 0.083 RESID 8 (F): CA 56.595 56.595 59.105 -2.510 RESID 8 (F): CB 38.495 38.495 39.026 -0.531 RESID 8 (F): H 7.905 7.905 8.207 -0.302 RESID 9 (G): N 108.059 108.059 107.314 0.745 RESID 9 (G): CA 45.233 45.233 45.034 0.199 RESID 9 (G): H 8.126 8.126 7.842 0.284 RESID 10 (S): HA 4.581 4.581 4.640 -0.059 RESID 10 (S): CA 58.095 58.095 57.393 0.702 RESID 10 (S): H 8.422 8.422 8.412 0.010 RESID 11 (T): N 119.831 119.831 118.437 1.394 RESID 11 (T): HA 4.590 4.590 4.295 0.295 RESID 11 (T): CA 62.893 62.893 62.484 0.409 RESID 11 (T): CB 69.249 69.249 68.951 0.298 RESID 11 (T): H 8.620 8.620 8.291 0.329 RESID 12 (L): N 130.204 130.204 128.234 1.970 RESID 12 (L): HA 4.531 4.531 4.557 -0.026 RESID 12 (L): CA 53.760 53.760 53.775 -0.015 RESID 12 (L): CB 43.804 43.804 45.995 -2.191 RESID 12 (L): H 8.771 8.771 8.184 0.587 RESID 13 (C): N 120.436 120.436 118.634 1.802 RESID 13 (C): HA 5.178 5.178 4.670 0.508 RESID 13 (C): CA 55.296 55.296 57.921 -2.625 RESID 13 (C): CB 46.925 46.925 31.073 15.852 RESID 13 (C): H 8.621 8.621 8.357 0.264 RESID 14 (A): N 121.212 121.212 124.612 -3.400 RESID 14 (A): HA 4.769 4.769 4.990 -0.221 RESID 14 (A): CA 50.529 50.529 49.759 0.770 RESID 14 (A): CB 18.784 18.784 19.073 -0.289 RESID 14 (A): H 8.455 8.455 8.422 0.033 RESID 15 (P): HA 4.321 4.321 4.344 -0.023 RESID 15 (P): CA 64.922 64.922 63.808 1.114 RESID 15 (P): CB 31.631 31.631 31.827 -0.196 N HA C CA CB H RESID 3 (C): -1.236 1.026 ----- -3.378 20.893 -0.304 RESID 4 (F): -3.597 -0.120 ----- 0.058 -0.256 1.131 RESID 5 (K): -3.163 0.385 ----- -0.278 1.233 0.019 RESID 6 (D): 2.810 0.026 ----- -0.138 -0.043 0.295 RESID 7 (P): ----- -0.122 ----- 0.428 -0.116 ----- RESID 8 (F): -1.062 0.083 ----- -2.510 -0.531 -0.302 RESID 9 (G): 0.745 ----- ----- 0.199 ----- 0.284 RESID 10 (S): ----- -0.059 ----- 0.702 ----- 0.010 RESID 11 (T): 1.394 0.295 ----- 0.409 0.298 0.329 RESID 12 (L): 1.970 -0.026 ----- -0.015 -2.191 0.587 RESID 13 (C): 1.802 0.508 ----- -2.625 15.852 0.264 RESID 14 (A): -3.400 -0.221 ----- 0.770 -0.289 0.033 RESID 15 (P): ----- -0.023 ----- 1.114 -0.196 ----- DATA CS_STAT_INFO N RMS: 2.256 ppm Count: 11 Average Difference: 0.444 +/- 2.320 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 15 Average Difference: -0.151 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 14 Average Difference: 0.366 +/- 1.402 ppm DATA CS_STAT_INFO CB RMS: 7.641 ppm Count: 12 Average Difference: -2.684 +/- 7.473 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 12 Average Difference: -0.123 +/- 0.497 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 122.164 -1.107 RESID 2 (I): HA 4.131 4.131 4.411 -0.280 RESID 2 (I): CA 60.837 60.837 59.409 1.428 RESID 2 (I): CB 36.534 36.534 38.204 -1.670 RESID 2 (I): H 7.413 7.413 7.720 -0.307 RESID 3 (C): N 126.411 126.411 127.030 -0.619 RESID 3 (C): HA 5.648 5.648 4.624 1.024 RESID 3 (C): CA 55.624 55.624 58.353 -2.729 RESID 3 (C): CB 47.273 47.273 28.740 18.533 RESID 3 (C): H 8.642 8.642 8.953 -0.310 RESID 4 (F): N 121.069 121.069 123.297 -2.228 RESID 4 (F): HA 4.857 4.857 4.936 -0.079 RESID 4 (F): CA 55.968 55.968 56.100 -0.132 RESID 4 (F): CB 41.208 41.208 41.156 0.052 RESID 4 (F): H 8.979 8.979 7.651 1.328 RESID 5 (K): N 119.330 119.330 124.072 -4.742 RESID 5 (K): HA 4.897 4.897 4.370 0.527 RESID 5 (K): CA 54.575 54.575 55.796 -1.221 RESID 5 (K): CB 33.685 33.685 32.489 1.196 RESID 5 (K): H 8.420 8.420 8.513 -0.093 RESID 6 (D): N 127.302 127.302 125.973 1.329 RESID 6 (D): HA 4.758 4.758 4.680 0.078 RESID 6 (D): CA 52.408 52.408 53.901 -1.493 RESID 6 (D): CB 40.585 40.585 41.569 -0.984 RESID 6 (D): H 8.765 8.765 8.379 0.386 RESID 7 (P): HA 4.216 4.216 4.314 -0.098 RESID 7 (P): CA 64.682 64.682 64.588 0.094 RESID 7 (P): CB 31.496 31.496 31.541 -0.045 RESID 8 (F): N 115.531 115.531 117.573 -2.042 RESID 8 (F): HA 4.623 4.623 4.532 0.091 RESID 8 (F): CA 56.595 56.595 57.780 -1.185 RESID 8 (F): CB 38.495 38.495 38.550 -0.055 RESID 8 (F): H 7.905 7.905 7.608 0.297 RESID 9 (G): N 108.059 108.059 107.036 1.023 RESID 9 (G): CA 45.233 45.233 44.887 0.346 RESID 9 (G): H 8.126 8.126 7.625 0.501 RESID 10 (S): HA 4.581 4.581 4.574 0.007 RESID 10 (S): CA 58.095 58.095 58.036 0.059 RESID 10 (S): H 8.422 8.422 8.060 0.362 RESID 11 (T): N 119.831 119.831 118.679 1.152 RESID 11 (T): HA 4.590 4.590 4.458 0.132 RESID 11 (T): CA 62.893 62.893 62.334 0.559 RESID 11 (T): CB 69.249 69.249 69.041 0.208 RESID 11 (T): H 8.620 8.620 8.226 0.394 RESID 12 (L): N 130.204 130.204 128.989 1.215 RESID 12 (L): HA 4.531 4.531 4.631 -0.100 RESID 12 (L): CA 53.760 53.760 53.536 0.224 RESID 12 (L): CB 43.804 43.804 44.858 -1.054 RESID 12 (L): H 8.771 8.771 8.376 0.395 RESID 13 (C): N 120.436 120.436 119.814 0.622 RESID 13 (C): HA 5.178 5.178 4.816 0.362 RESID 13 (C): CA 55.296 55.296 57.708 -2.412 RESID 13 (C): CB 46.925 46.925 31.669 15.256 RESID 13 (C): H 8.621 8.621 8.407 0.214 RESID 14 (A): N 121.212 121.212 124.461 -3.249 RESID 14 (A): HA 4.769 4.769 4.941 -0.172 RESID 14 (A): CA 50.529 50.529 49.556 0.973 RESID 14 (A): CB 18.784 18.784 19.263 -0.479 RESID 14 (A): H 8.455 8.455 8.768 -0.313 RESID 15 (P): HA 4.321 4.321 4.373 -0.052 RESID 15 (P): CA 64.922 64.922 63.797 1.125 RESID 15 (P): CB 31.631 31.631 32.047 -0.416 N HA C CA CB H RESID 3 (C): -0.619 1.024 ----- -2.729 18.533 -0.310 RESID 4 (F): -2.228 -0.079 ----- -0.132 0.052 1.328 RESID 5 (K): -4.742 0.527 ----- -1.221 1.196 -0.093 RESID 6 (D): 1.329 0.078 ----- -1.493 -0.984 0.386 RESID 7 (P): ----- -0.098 ----- 0.094 -0.045 ----- RESID 8 (F): -2.042 0.091 ----- -1.185 -0.055 0.297 RESID 9 (G): 1.023 ----- ----- 0.346 ----- 0.501 RESID 10 (S): ----- 0.007 ----- 0.059 ----- 0.362 RESID 11 (T): 1.152 0.132 ----- 0.559 0.208 0.394 RESID 12 (L): 1.215 -0.100 ----- 0.224 -1.054 0.395 RESID 13 (C): 0.622 0.362 ----- -2.412 15.256 0.214 RESID 14 (A): -3.249 -0.172 ----- 0.973 -0.479 -0.313 RESID 15 (P): ----- -0.052 ----- 1.125 -0.416 ----- DATA CS_STAT_INFO N RMS: 2.127 ppm Count: 11 Average Difference: 0.786 +/- 2.073 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 15 Average Difference: -0.137 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 14 Average Difference: 0.312 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 6.970 ppm Count: 12 Average Difference: -2.545 +/- 6.777 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 12 Average Difference: -0.238 +/- 0.463 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 123.422 -2.365 RESID 2 (I): HA 4.131 4.131 4.143 -0.012 RESID 2 (I): CA 60.837 60.837 61.692 -0.855 RESID 2 (I): CB 36.534 36.534 38.030 -1.496 RESID 2 (I): H 7.413 7.413 7.891 -0.478 RESID 3 (C): N 126.411 126.411 126.847 -0.436 RESID 3 (C): HA 5.648 5.648 4.478 1.170 RESID 3 (C): CA 55.624 55.624 58.721 -3.097 RESID 3 (C): CB 47.273 47.273 27.685 19.588 RESID 3 (C): H 8.642 8.642 8.897 -0.255 RESID 4 (F): N 121.069 121.069 124.217 -3.148 RESID 4 (F): HA 4.857 4.857 5.057 -0.200 RESID 4 (F): CA 55.968 55.968 55.686 0.282 RESID 4 (F): CB 41.208 41.208 41.145 0.063 RESID 4 (F): H 8.979 8.979 8.076 0.902 RESID 5 (K): N 119.330 119.330 121.892 -2.562 RESID 5 (K): HA 4.897 4.897 4.464 0.433 RESID 5 (K): CA 54.575 54.575 55.478 -0.903 RESID 5 (K): CB 33.685 33.685 33.631 0.054 RESID 5 (K): H 8.420 8.420 8.495 -0.075 RESID 6 (D): N 127.302 127.302 124.875 2.427 RESID 6 (D): HA 4.758 4.758 5.136 -0.378 RESID 6 (D): CA 52.408 52.408 52.039 0.369 RESID 6 (D): CB 40.585 40.585 41.511 -0.926 RESID 6 (D): H 8.765 8.765 8.539 0.226 RESID 7 (P): HA 4.216 4.216 4.389 -0.173 RESID 7 (P): CA 64.682 64.682 64.761 -0.079 RESID 7 (P): CB 31.496 31.496 31.769 -0.273 RESID 8 (F): N 115.531 115.531 117.450 -1.919 RESID 8 (F): HA 4.623 4.623 4.525 0.098 RESID 8 (F): CA 56.595 56.595 58.444 -1.849 RESID 8 (F): CB 38.495 38.495 38.984 -0.489 RESID 8 (F): H 7.905 7.905 8.475 -0.569 RESID 9 (G): N 108.059 108.059 107.499 0.560 RESID 9 (G): CA 45.233 45.233 44.828 0.406 RESID 9 (G): H 8.126 8.126 7.782 0.344 RESID 10 (S): HA 4.581 4.581 4.465 0.116 RESID 10 (S): CA 58.095 58.095 58.563 -0.468 RESID 10 (S): H 8.422 8.422 7.959 0.463 RESID 11 (T): N 119.831 119.831 118.563 1.268 RESID 11 (T): HA 4.590 4.590 4.367 0.223 RESID 11 (T): CA 62.893 62.893 62.312 0.581 RESID 11 (T): CB 69.249 69.249 69.264 -0.015 RESID 11 (T): H 8.620 8.620 8.308 0.312 RESID 12 (L): N 130.204 130.204 128.755 1.449 RESID 12 (L): HA 4.531 4.531 4.593 -0.062 RESID 12 (L): CA 53.760 53.760 53.491 0.269 RESID 12 (L): CB 43.804 43.804 44.806 -1.002 RESID 12 (L): H 8.771 8.771 8.388 0.383 RESID 13 (C): N 120.436 120.436 123.171 -2.735 RESID 13 (C): HA 5.178 5.178 4.291 0.887 RESID 13 (C): CA 55.296 55.296 57.335 -2.039 RESID 13 (C): CB 46.925 46.925 29.819 17.106 RESID 13 (C): H 8.621 8.621 8.453 0.168 RESID 14 (A): N 121.212 121.212 126.244 -5.032 RESID 14 (A): HA 4.769 4.769 4.853 -0.084 RESID 14 (A): CA 50.529 50.529 50.470 0.059 RESID 14 (A): CB 18.784 18.784 19.021 -0.237 RESID 14 (A): H 8.455 8.455 8.739 -0.284 RESID 15 (P): HA 4.321 4.321 4.339 -0.018 RESID 15 (P): CA 64.922 64.922 63.384 1.538 RESID 15 (P): CB 31.631 31.631 31.804 -0.173 N HA C CA CB H RESID 3 (C): -0.436 1.170 ----- -3.097 19.588 -0.255 RESID 4 (F): -3.148 -0.200 ----- 0.282 0.063 0.902 RESID 5 (K): -2.562 0.433 ----- -0.903 0.054 -0.075 RESID 6 (D): 2.427 -0.378 ----- 0.369 -0.926 0.226 RESID 7 (P): ----- -0.173 ----- -0.079 -0.273 ----- RESID 8 (F): -1.919 0.098 ----- -1.849 -0.489 -0.569 RESID 9 (G): 0.560 ----- ----- 0.406 ----- 0.344 RESID 10 (S): ----- 0.116 ----- -0.468 ----- 0.463 RESID 11 (T): 1.268 0.223 ----- 0.581 -0.015 0.312 RESID 12 (L): 1.449 -0.062 ----- 0.269 -1.002 0.383 RESID 13 (C): -2.735 0.887 ----- -2.039 17.106 0.168 RESID 14 (A): -5.032 -0.084 ----- 0.059 -0.237 -0.284 RESID 15 (P): ----- -0.018 ----- 1.538 -0.173 ----- DATA CS_STAT_INFO N RMS: 2.498 ppm Count: 11 Average Difference: 1.136 +/- 2.334 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 15 Average Difference: -0.172 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 14 Average Difference: 0.413 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 7.532 ppm Count: 12 Average Difference: -2.683 +/- 7.351 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 12 Average Difference: -0.095 +/- 0.434 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 118.126 2.931 RESID 2 (I): HA 4.131 4.131 4.374 -0.243 RESID 2 (I): CA 60.837 60.837 61.458 -0.621 RESID 2 (I): CB 36.534 36.534 38.737 -2.204 RESID 2 (I): H 7.413 7.413 7.541 -0.128 RESID 3 (C): N 126.411 126.411 123.943 2.468 RESID 3 (C): HA 5.648 5.648 4.787 0.861 RESID 3 (C): CA 55.624 55.624 58.529 -2.905 RESID 3 (C): CB 47.273 47.273 29.148 18.125 RESID 3 (C): H 8.642 8.642 8.412 0.230 RESID 4 (F): N 121.069 121.069 122.487 -1.418 RESID 4 (F): HA 4.857 4.857 4.928 -0.071 RESID 4 (F): CA 55.968 55.968 56.588 -0.620 RESID 4 (F): CB 41.208 41.208 41.842 -0.634 RESID 4 (F): H 8.979 8.979 8.395 0.584 RESID 5 (K): N 119.330 119.330 123.982 -4.652 RESID 5 (K): HA 4.897 4.897 4.280 0.617 RESID 5 (K): CA 54.575 54.575 55.563 -0.988 RESID 5 (K): CB 33.685 33.685 33.154 0.531 RESID 5 (K): H 8.420 8.420 8.383 0.037 RESID 6 (D): N 127.302 127.302 125.697 1.605 RESID 6 (D): HA 4.758 4.758 4.878 -0.120 RESID 6 (D): CA 52.408 52.408 53.696 -1.288 RESID 6 (D): CB 40.585 40.585 41.685 -1.100 RESID 6 (D): H 8.765 8.765 8.085 0.680 RESID 7 (P): HA 4.216 4.216 4.335 -0.119 RESID 7 (P): CA 64.682 64.682 64.597 0.085 RESID 7 (P): CB 31.496 31.496 31.509 -0.013 RESID 8 (F): N 115.531 115.531 117.440 -1.909 RESID 8 (F): HA 4.623 4.623 4.515 0.108 RESID 8 (F): CA 56.595 56.595 58.310 -1.715 RESID 8 (F): CB 38.495 38.495 38.805 -0.310 RESID 8 (F): H 7.905 7.905 8.032 -0.127 RESID 9 (G): N 108.059 108.059 106.716 1.343 RESID 9 (G): CA 45.233 45.233 44.841 0.392 RESID 9 (G): H 8.126 8.126 7.719 0.407 RESID 10 (S): HA 4.581 4.581 4.542 0.039 RESID 10 (S): CA 58.095 58.095 57.944 0.151 RESID 10 (S): H 8.422 8.422 7.935 0.487 RESID 11 (T): N 119.831 119.831 116.956 2.875 RESID 11 (T): HA 4.590 4.590 4.611 -0.021 RESID 11 (T): CA 62.893 62.893 61.799 1.094 RESID 11 (T): CB 69.249 69.249 69.407 -0.158 RESID 11 (T): H 8.620 8.620 8.284 0.336 RESID 12 (L): N 130.204 130.204 129.582 0.622 RESID 12 (L): HA 4.531 4.531 4.603 -0.072 RESID 12 (L): CA 53.760 53.760 54.073 -0.313 RESID 12 (L): CB 43.804 43.804 46.050 -2.246 RESID 12 (L): H 8.771 8.771 7.824 0.947 RESID 13 (C): N 120.436 120.436 120.253 0.183 RESID 13 (C): HA 5.178 5.178 4.650 0.528 RESID 13 (C): CA 55.296 55.296 57.732 -2.436 RESID 13 (C): CB 46.925 46.925 30.854 16.071 RESID 13 (C): H 8.621 8.621 8.285 0.336 RESID 14 (A): N 121.212 121.212 126.066 -4.854 RESID 14 (A): HA 4.769 4.769 4.957 -0.188 RESID 14 (A): CA 50.529 50.529 49.852 0.677 RESID 14 (A): CB 18.784 18.784 18.907 -0.123 RESID 14 (A): H 8.455 8.455 8.714 -0.259 RESID 15 (P): HA 4.321 4.321 4.417 -0.096 RESID 15 (P): CA 64.922 64.922 63.757 1.165 RESID 15 (P): CB 31.631 31.631 32.020 -0.389 N HA C CA CB H RESID 3 (C): 2.468 0.861 ----- -2.905 18.125 0.230 RESID 4 (F): -1.418 -0.071 ----- -0.620 -0.634 0.584 RESID 5 (K): -4.652 0.617 ----- -0.988 0.531 0.037 RESID 6 (D): 1.605 -0.120 ----- -1.288 -1.100 0.680 RESID 7 (P): ----- -0.119 ----- 0.085 -0.013 ----- RESID 8 (F): -1.909 0.108 ----- -1.715 -0.310 -0.127 RESID 9 (G): 1.343 ----- ----- 0.392 ----- 0.407 RESID 10 (S): ----- 0.039 ----- 0.151 ----- 0.487 RESID 11 (T): 2.875 -0.021 ----- 1.094 -0.158 0.336 RESID 12 (L): 0.622 -0.072 ----- -0.313 -2.246 0.947 RESID 13 (C): 0.183 0.528 ----- -2.436 16.071 0.336 RESID 14 (A): -4.854 -0.188 ----- 0.677 -0.123 -0.259 RESID 15 (P): ----- -0.096 ----- 1.165 -0.389 ----- DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 11 Average Difference: 0.073 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 15 Average Difference: -0.113 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 14 Average Difference: 0.523 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 7.064 ppm Count: 12 Average Difference: -2.296 +/- 6.978 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 12 Average Difference: -0.294 +/- 0.362 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 122.507 -1.450 RESID 2 (I): HA 4.131 4.131 4.048 0.083 RESID 2 (I): CA 60.837 60.837 61.344 -0.507 RESID 2 (I): CB 36.534 36.534 38.675 -2.141 RESID 2 (I): H 7.413 7.413 7.616 -0.203 RESID 3 (C): N 126.411 126.411 124.161 2.250 RESID 3 (C): HA 5.648 5.648 4.292 1.356 RESID 3 (C): CA 55.624 55.624 57.877 -2.253 RESID 3 (C): CB 47.273 47.273 30.680 16.593 RESID 3 (C): H 8.642 8.642 8.258 0.384 RESID 4 (F): N 121.069 121.069 121.138 -0.069 RESID 4 (F): HA 4.857 4.857 4.815 0.042 RESID 4 (F): CA 55.968 55.968 56.812 -0.844 RESID 4 (F): CB 41.208 41.208 42.420 -1.212 RESID 4 (F): H 8.979 8.979 9.156 -0.177 RESID 5 (K): N 119.330 119.330 122.612 -3.282 RESID 5 (K): HA 4.897 4.897 4.640 0.257 RESID 5 (K): CA 54.575 54.575 55.321 -0.746 RESID 5 (K): CB 33.685 33.685 34.166 -0.481 RESID 5 (K): H 8.420 8.420 8.622 -0.202 RESID 6 (D): N 127.302 127.302 125.993 1.309 RESID 6 (D): HA 4.758 4.758 5.069 -0.311 RESID 6 (D): CA 52.408 52.408 51.423 0.985 RESID 6 (D): CB 40.585 40.585 41.358 -0.773 RESID 6 (D): H 8.765 8.765 8.309 0.456 RESID 7 (P): HA 4.216 4.216 4.379 -0.163 RESID 7 (P): CA 64.682 64.682 64.780 -0.098 RESID 7 (P): CB 31.496 31.496 31.793 -0.297 RESID 8 (F): N 115.531 115.531 117.713 -2.182 RESID 8 (F): HA 4.623 4.623 4.479 0.144 RESID 8 (F): CA 56.595 56.595 58.626 -2.031 RESID 8 (F): CB 38.495 38.495 39.089 -0.594 RESID 8 (F): H 7.905 7.905 8.555 -0.650 RESID 9 (G): N 108.059 108.059 107.305 0.754 RESID 9 (G): CA 45.233 45.233 44.738 0.495 RESID 9 (G): H 8.126 8.126 7.690 0.436 RESID 10 (S): HA 4.581 4.581 4.431 0.150 RESID 10 (S): CA 58.095 58.095 58.900 -0.805 RESID 10 (S): H 8.422 8.422 7.975 0.447 RESID 11 (T): N 119.831 119.831 120.494 -0.663 RESID 11 (T): HA 4.590 4.590 4.543 0.047 RESID 11 (T): CA 62.893 62.893 62.533 0.360 RESID 11 (T): CB 69.249 69.249 69.394 -0.145 RESID 11 (T): H 8.620 8.620 8.439 0.181 RESID 12 (L): N 130.204 130.204 129.670 0.534 RESID 12 (L): HA 4.531 4.531 4.800 -0.269 RESID 12 (L): CA 53.760 53.760 54.065 -0.305 RESID 12 (L): CB 43.804 43.804 44.929 -1.125 RESID 12 (L): H 8.771 8.771 8.337 0.434 RESID 13 (C): N 120.436 120.436 120.911 -0.475 RESID 13 (C): HA 5.178 5.178 4.690 0.488 RESID 13 (C): CA 55.296 55.296 58.452 -3.155 RESID 13 (C): CB 46.925 46.925 31.649 15.276 RESID 13 (C): H 8.621 8.621 8.707 -0.086 RESID 14 (A): N 121.212 121.212 126.363 -5.151 RESID 14 (A): HA 4.769 4.769 4.966 -0.198 RESID 14 (A): CA 50.529 50.529 49.486 1.044 RESID 14 (A): CB 18.784 18.784 19.178 -0.394 RESID 14 (A): H 8.455 8.455 8.688 -0.233 RESID 15 (P): HA 4.321 4.321 4.359 -0.038 RESID 15 (P): CA 64.922 64.922 63.528 1.394 RESID 15 (P): CB 31.631 31.631 31.890 -0.259 N HA C CA CB H RESID 3 (C): 2.250 1.356 ----- -2.253 16.593 0.384 RESID 4 (F): -0.069 0.042 ----- -0.844 -1.212 -0.177 RESID 5 (K): -3.282 0.257 ----- -0.746 -0.481 -0.202 RESID 6 (D): 1.309 -0.311 ----- 0.985 -0.773 0.456 RESID 7 (P): ----- -0.163 ----- -0.098 -0.297 ----- RESID 8 (F): -2.182 0.144 ----- -2.031 -0.594 -0.650 RESID 9 (G): 0.754 ----- ----- 0.495 ----- 0.436 RESID 10 (S): ----- 0.150 ----- -0.805 ----- 0.447 RESID 11 (T): -0.663 0.047 ----- 0.360 -0.145 0.181 RESID 12 (L): 0.534 -0.269 ----- -0.305 -1.125 0.434 RESID 13 (C): -0.475 0.488 ----- -3.155 15.276 -0.086 RESID 14 (A): -5.151 -0.198 ----- 1.044 -0.394 -0.233 RESID 15 (P): ----- -0.038 ----- 1.394 -0.259 ----- DATA CS_STAT_INFO N RMS: 2.184 ppm Count: 11 Average Difference: 0.766 +/- 2.145 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 15 Average Difference: -0.142 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.358 ppm Count: 14 Average Difference: 0.462 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 6.567 ppm Count: 12 Average Difference: -2.037 +/- 6.521 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 12 Average Difference: -0.066 +/- 0.371 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 121.766 -0.709 RESID 2 (I): HA 4.131 4.131 4.474 -0.343 RESID 2 (I): CA 60.837 60.837 59.796 1.041 RESID 2 (I): CB 36.534 36.534 38.371 -1.837 RESID 2 (I): H 7.413 7.413 7.661 -0.248 RESID 3 (C): N 126.411 126.411 126.591 -0.180 RESID 3 (C): HA 5.648 5.648 5.101 0.547 RESID 3 (C): CA 55.624 55.624 58.439 -2.815 RESID 3 (C): CB 47.273 47.273 28.990 18.283 RESID 3 (C): H 8.642 8.642 8.946 -0.304 RESID 4 (F): N 121.069 121.069 123.201 -2.132 RESID 4 (F): HA 4.857 4.857 5.032 -0.175 RESID 4 (F): CA 55.968 55.968 56.009 -0.041 RESID 4 (F): CB 41.208 41.208 41.511 -0.304 RESID 4 (F): H 8.979 8.979 8.177 0.802 RESID 5 (K): N 119.330 119.330 122.872 -3.542 RESID 5 (K): HA 4.897 4.897 4.429 0.468 RESID 5 (K): CA 54.575 54.575 55.404 -0.829 RESID 5 (K): CB 33.685 33.685 33.003 0.682 RESID 5 (K): H 8.420 8.420 8.481 -0.061 RESID 6 (D): N 127.302 127.302 126.578 0.724 RESID 6 (D): HA 4.758 4.758 4.700 0.058 RESID 6 (D): CA 52.408 52.408 54.090 -1.682 RESID 6 (D): CB 40.585 40.585 41.407 -0.822 RESID 6 (D): H 8.765 8.765 7.970 0.795 RESID 7 (P): HA 4.216 4.216 4.292 -0.076 RESID 7 (P): CA 64.682 64.682 64.624 0.059 RESID 7 (P): CB 31.496 31.496 31.559 -0.063 RESID 8 (F): N 115.531 115.531 117.466 -1.935 RESID 8 (F): HA 4.623 4.623 4.534 0.089 RESID 8 (F): CA 56.595 56.595 58.277 -1.682 RESID 8 (F): CB 38.495 38.495 38.895 -0.400 RESID 8 (F): H 7.905 7.905 7.904 0.001 RESID 9 (G): N 108.059 108.059 106.864 1.195 RESID 9 (G): CA 45.233 45.233 44.737 0.496 RESID 9 (G): H 8.126 8.126 7.639 0.487 RESID 10 (S): HA 4.581 4.581 4.537 0.044 RESID 10 (S): CA 58.095 58.095 58.447 -0.352 RESID 10 (S): H 8.422 8.422 8.124 0.298 RESID 11 (T): N 119.831 119.831 117.314 2.517 RESID 11 (T): HA 4.590 4.590 4.405 0.185 RESID 11 (T): CA 62.893 62.893 61.251 1.642 RESID 11 (T): CB 69.249 69.249 69.701 -0.452 RESID 11 (T): H 8.620 8.620 8.221 0.399 RESID 12 (L): N 130.204 130.204 128.791 1.413 RESID 12 (L): HA 4.531 4.531 4.613 -0.082 RESID 12 (L): CA 53.760 53.760 53.951 -0.191 RESID 12 (L): CB 43.804 43.804 46.189 -2.385 RESID 12 (L): H 8.771 8.771 7.863 0.908 RESID 13 (C): N 120.436 120.436 120.202 0.234 RESID 13 (C): HA 5.178 5.178 5.239 -0.061 RESID 13 (C): CA 55.296 55.296 57.759 -2.463 RESID 13 (C): CB 46.925 46.925 30.962 15.963 RESID 13 (C): H 8.621 8.621 8.410 0.211 RESID 14 (A): N 121.212 121.212 126.182 -4.970 RESID 14 (A): HA 4.769 4.769 4.980 -0.211 RESID 14 (A): CA 50.529 50.529 49.834 0.695 RESID 14 (A): CB 18.784 18.784 18.902 -0.118 RESID 14 (A): H 8.455 8.455 8.986 -0.531 RESID 15 (P): HA 4.321 4.321 4.409 -0.088 RESID 15 (P): CA 64.922 64.922 63.883 1.039 RESID 15 (P): CB 31.631 31.631 32.048 -0.417 N HA C CA CB H RESID 3 (C): -0.180 0.547 ----- -2.815 18.283 -0.304 RESID 4 (F): -2.132 -0.175 ----- -0.041 -0.304 0.802 RESID 5 (K): -3.542 0.468 ----- -0.829 0.682 -0.061 RESID 6 (D): 0.724 0.058 ----- -1.682 -0.822 0.795 RESID 7 (P): ----- -0.076 ----- 0.059 -0.063 ----- RESID 8 (F): -1.935 0.089 ----- -1.682 -0.400 0.001 RESID 9 (G): 1.195 ----- ----- 0.496 ----- 0.487 RESID 10 (S): ----- 0.044 ----- -0.352 ----- 0.298 RESID 11 (T): 2.517 0.185 ----- 1.642 -0.452 0.399 RESID 12 (L): 1.413 -0.082 ----- -0.191 -2.385 0.908 RESID 13 (C): 0.234 -0.061 ----- -2.463 15.963 0.211 RESID 14 (A): -4.970 -0.211 ----- 0.695 -0.118 -0.531 RESID 15 (P): ----- -0.088 ----- 1.039 -0.417 ----- DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 11 Average Difference: 0.671 +/- 2.268 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 15 Average Difference: -0.058 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 14 Average Difference: 0.363 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 7.071 ppm Count: 12 Average Difference: -2.344 +/- 6.967 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 12 Average Difference: -0.230 +/- 0.470 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 123.560 -2.503 RESID 2 (I): HA 4.131 4.131 4.055 0.076 RESID 2 (I): CA 60.837 60.837 62.340 -1.503 RESID 2 (I): CB 36.534 36.534 37.733 -1.198 RESID 2 (I): H 7.413 7.413 7.893 -0.480 RESID 3 (C): N 126.411 126.411 126.421 -0.010 RESID 3 (C): HA 5.648 5.648 4.813 0.835 RESID 3 (C): CA 55.624 55.624 58.365 -2.741 RESID 3 (C): CB 47.273 47.273 29.589 17.684 RESID 3 (C): H 8.642 8.642 8.772 -0.130 RESID 4 (F): N 121.069 121.069 123.264 -2.195 RESID 4 (F): HA 4.857 4.857 4.895 -0.038 RESID 4 (F): CA 55.968 55.968 56.722 -0.755 RESID 4 (F): CB 41.208 41.208 41.335 -0.127 RESID 4 (F): H 8.979 8.979 8.019 0.960 RESID 5 (K): N 119.330 119.330 124.927 -5.597 RESID 5 (K): HA 4.897 4.897 4.313 0.584 RESID 5 (K): CA 54.575 54.575 55.968 -1.393 RESID 5 (K): CB 33.685 33.685 33.194 0.491 RESID 5 (K): H 8.420 8.420 8.489 -0.069 RESID 6 (D): N 127.302 127.302 127.241 0.061 RESID 6 (D): HA 4.758 4.758 5.010 -0.252 RESID 6 (D): CA 52.408 52.408 51.347 1.061 RESID 6 (D): CB 40.585 40.585 40.513 0.072 RESID 6 (D): H 8.765 8.765 8.430 0.335 RESID 7 (P): HA 4.216 4.216 4.258 -0.042 RESID 7 (P): CA 64.682 64.682 64.779 -0.097 RESID 7 (P): CB 31.496 31.496 31.439 0.057 RESID 8 (F): N 115.531 115.531 118.112 -2.581 RESID 8 (F): HA 4.623 4.623 4.501 0.122 RESID 8 (F): CA 56.595 56.595 58.507 -1.912 RESID 8 (F): CB 38.495 38.495 38.835 -0.340 RESID 8 (F): H 7.905 7.905 7.622 0.283 RESID 9 (G): N 108.059 108.059 106.824 1.235 RESID 9 (G): CA 45.233 45.233 45.083 0.150 RESID 9 (G): H 8.126 8.126 7.955 0.171 RESID 10 (S): HA 4.581 4.581 4.449 0.132 RESID 10 (S): CA 58.095 58.095 59.233 -1.138 RESID 10 (S): H 8.422 8.422 8.033 0.389 RESID 11 (T): N 119.831 119.831 118.254 1.577 RESID 11 (T): HA 4.590 4.590 4.406 0.184 RESID 11 (T): CA 62.893 62.893 62.392 0.501 RESID 11 (T): CB 69.249 69.249 69.005 0.244 RESID 11 (T): H 8.620 8.620 8.274 0.346 RESID 12 (L): N 130.204 130.204 128.677 1.527 RESID 12 (L): HA 4.531 4.531 4.638 -0.107 RESID 12 (L): CA 53.760 53.760 54.291 -0.531 RESID 12 (L): CB 43.804 43.804 44.572 -0.768 RESID 12 (L): H 8.771 8.771 8.322 0.449 RESID 13 (C): N 120.436 120.436 121.793 -1.357 RESID 13 (C): HA 5.178 5.178 4.895 0.283 RESID 13 (C): CA 55.296 55.296 57.840 -2.543 RESID 13 (C): CB 46.925 46.925 31.242 15.683 RESID 13 (C): H 8.621 8.621 8.420 0.201 RESID 14 (A): N 121.212 121.212 125.019 -3.807 RESID 14 (A): HA 4.769 4.769 4.925 -0.156 RESID 14 (A): CA 50.529 50.529 49.800 0.729 RESID 14 (A): CB 18.784 18.784 19.033 -0.249 RESID 14 (A): H 8.455 8.455 8.753 -0.298 RESID 15 (P): HA 4.321 4.321 4.378 -0.057 RESID 15 (P): CA 64.922 64.922 63.717 1.205 RESID 15 (P): CB 31.631 31.631 31.932 -0.301 N HA C CA CB H RESID 3 (C): -0.010 0.835 ----- -2.741 17.684 -0.130 RESID 4 (F): -2.195 -0.038 ----- -0.755 -0.127 0.960 RESID 5 (K): -5.597 0.584 ----- -1.393 0.491 -0.069 RESID 6 (D): 0.061 -0.252 ----- 1.061 0.072 0.335 RESID 7 (P): ----- -0.042 ----- -0.097 0.057 ----- RESID 8 (F): -2.581 0.122 ----- -1.912 -0.340 0.283 RESID 9 (G): 1.235 ----- ----- 0.150 ----- 0.171 RESID 10 (S): ----- 0.132 ----- -1.138 ----- 0.389 RESID 11 (T): 1.577 0.184 ----- 0.501 0.244 0.346 RESID 12 (L): 1.527 -0.107 ----- -0.531 -0.768 0.449 RESID 13 (C): -1.357 0.283 ----- -2.543 15.683 0.201 RESID 14 (A): -3.807 -0.156 ----- 0.729 -0.249 -0.298 RESID 15 (P): ----- -0.057 ----- 1.205 -0.301 ----- DATA CS_STAT_INFO N RMS: 2.554 ppm Count: 11 Average Difference: 1.241 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 15 Average Difference: -0.154 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 14 Average Difference: 0.641 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 6.839 ppm Count: 12 Average Difference: -2.604 +/- 6.605 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 12 Average Difference: -0.180 +/- 0.382 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 121.927 -0.870 RESID 2 (I): HA 4.131 4.131 4.226 -0.095 RESID 2 (I): CA 60.837 60.837 59.216 1.621 RESID 2 (I): CB 36.534 36.534 36.713 -0.179 RESID 2 (I): H 7.413 7.413 7.438 -0.025 RESID 3 (C): N 126.411 126.411 126.694 -0.283 RESID 3 (C): HA 5.648 5.648 4.374 1.274 RESID 3 (C): CA 55.624 55.624 58.528 -2.904 RESID 3 (C): CB 47.273 47.273 28.889 18.384 RESID 3 (C): H 8.642 8.642 8.668 -0.026 RESID 4 (F): N 121.069 121.069 124.073 -3.004 RESID 4 (F): HA 4.857 4.857 4.746 0.111 RESID 4 (F): CA 55.968 55.968 56.740 -0.772 RESID 4 (F): CB 41.208 41.208 41.096 0.112 RESID 4 (F): H 8.979 8.979 8.338 0.641 RESID 5 (K): N 119.330 119.330 125.324 -5.994 RESID 5 (K): HA 4.897 4.897 4.558 0.339 RESID 5 (K): CA 54.575 54.575 55.401 -0.826 RESID 5 (K): CB 33.685 33.685 33.000 0.685 RESID 5 (K): H 8.420 8.420 8.565 -0.145 RESID 6 (D): N 127.302 127.302 126.388 0.914 RESID 6 (D): HA 4.758 4.758 4.975 -0.217 RESID 6 (D): CA 52.408 52.408 52.165 0.243 RESID 6 (D): CB 40.585 40.585 41.730 -1.145 RESID 6 (D): H 8.765 8.765 8.509 0.256 RESID 7 (P): HA 4.216 4.216 4.374 -0.158 RESID 7 (P): CA 64.682 64.682 64.603 0.079 RESID 7 (P): CB 31.496 31.496 31.723 -0.227 RESID 8 (F): N 115.531 115.531 117.924 -2.393 RESID 8 (F): HA 4.623 4.623 4.511 0.112 RESID 8 (F): CA 56.595 56.595 58.346 -1.751 RESID 8 (F): CB 38.495 38.495 38.993 -0.498 RESID 8 (F): H 7.905 7.905 8.331 -0.426 RESID 9 (G): N 108.059 108.059 108.043 0.016 RESID 9 (G): CA 45.233 45.233 44.897 0.336 RESID 9 (G): H 8.126 8.126 7.710 0.416 RESID 10 (S): HA 4.581 4.581 4.611 -0.030 RESID 10 (S): CA 58.095 58.095 58.291 -0.196 RESID 10 (S): H 8.422 8.422 8.066 0.356 RESID 11 (T): N 119.831 119.831 118.440 1.391 RESID 11 (T): HA 4.590 4.590 4.530 0.060 RESID 11 (T): CA 62.893 62.893 62.219 0.674 RESID 11 (T): CB 69.249 69.249 69.048 0.201 RESID 11 (T): H 8.620 8.620 8.357 0.263 RESID 12 (L): N 130.204 130.204 129.129 1.075 RESID 12 (L): HA 4.531 4.531 4.762 -0.231 RESID 12 (L): CA 53.760 53.760 54.527 -0.767 RESID 12 (L): CB 43.804 43.804 45.242 -1.438 RESID 12 (L): H 8.771 8.771 8.592 0.179 RESID 13 (C): N 120.436 120.436 121.065 -0.629 RESID 13 (C): HA 5.178 5.178 5.011 0.167 RESID 13 (C): CA 55.296 55.296 58.329 -3.033 RESID 13 (C): CB 46.925 46.925 31.483 15.442 RESID 13 (C): H 8.621 8.621 8.650 -0.029 RESID 14 (A): N 121.212 121.212 125.749 -4.537 RESID 14 (A): HA 4.769 4.769 4.970 -0.201 RESID 14 (A): CA 50.529 50.529 49.778 0.751 RESID 14 (A): CB 18.784 18.784 18.922 -0.138 RESID 14 (A): H 8.455 8.455 8.497 -0.042 RESID 15 (P): HA 4.321 4.321 4.410 -0.089 RESID 15 (P): CA 64.922 64.922 64.027 0.895 RESID 15 (P): CB 31.631 31.631 31.878 -0.247 N HA C CA CB H RESID 3 (C): -0.283 1.274 ----- -2.904 18.384 -0.026 RESID 4 (F): -3.004 0.111 ----- -0.772 0.112 0.641 RESID 5 (K): -5.994 0.339 ----- -0.826 0.685 -0.145 RESID 6 (D): 0.914 -0.217 ----- 0.243 -1.145 0.256 RESID 7 (P): ----- -0.158 ----- 0.079 -0.227 ----- RESID 8 (F): -2.393 0.112 ----- -1.751 -0.498 -0.426 RESID 9 (G): 0.016 ----- ----- 0.336 ----- 0.416 RESID 10 (S): ----- -0.030 ----- -0.196 ----- 0.356 RESID 11 (T): 1.391 0.060 ----- 0.674 0.201 0.263 RESID 12 (L): 1.075 -0.231 ----- -0.767 -1.438 0.179 RESID 13 (C): -0.629 0.167 ----- -3.033 15.442 -0.029 RESID 14 (A): -4.537 -0.201 ----- 0.751 -0.138 -0.042 RESID 15 (P): ----- -0.089 ----- 0.895 -0.247 ----- DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 11 Average Difference: 1.301 +/- 2.404 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 15 Average Difference: -0.110 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.395 ppm Count: 14 Average Difference: 0.403 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 6.957 ppm Count: 12 Average Difference: -2.579 +/- 6.748 ppm DATA CS_STAT_INFO HN RMS: 0.301 ppm Count: 12 Average Difference: -0.118 +/- 0.289 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 122.147 -1.090 RESID 2 (I): HA 4.131 4.131 4.175 -0.044 RESID 2 (I): CA 60.837 60.837 60.486 0.351 RESID 2 (I): CB 36.534 36.534 38.921 -2.387 RESID 2 (I): H 7.413 7.413 7.664 -0.251 RESID 3 (C): N 126.411 126.411 125.109 1.302 RESID 3 (C): HA 5.648 5.648 4.539 1.109 RESID 3 (C): CA 55.624 55.624 57.630 -2.006 RESID 3 (C): CB 47.273 47.273 29.933 17.340 RESID 3 (C): H 8.642 8.642 8.469 0.173 RESID 4 (F): N 121.069 121.069 120.140 0.929 RESID 4 (F): HA 4.857 4.857 4.932 -0.075 RESID 4 (F): CA 55.968 55.968 56.179 -0.211 RESID 4 (F): CB 41.208 41.208 42.394 -1.185 RESID 4 (F): H 8.979 8.979 9.117 -0.138 RESID 5 (K): N 119.330 119.330 121.383 -2.053 RESID 5 (K): HA 4.897 4.897 4.598 0.299 RESID 5 (K): CA 54.575 54.575 55.528 -0.953 RESID 5 (K): CB 33.685 33.685 34.430 -0.745 RESID 5 (K): H 8.420 8.420 8.587 -0.167 RESID 6 (D): N 127.302 127.302 126.200 1.102 RESID 6 (D): HA 4.758 4.758 5.075 -0.317 RESID 6 (D): CA 52.408 52.408 51.545 0.863 RESID 6 (D): CB 40.585 40.585 40.616 -0.031 RESID 6 (D): H 8.765 8.765 8.263 0.502 RESID 7 (P): HA 4.216 4.216 4.288 -0.072 RESID 7 (P): CA 64.682 64.682 64.603 0.079 RESID 7 (P): CB 31.496 31.496 31.460 0.036 RESID 8 (F): N 115.531 115.531 117.466 -1.935 RESID 8 (F): HA 4.623 4.623 4.502 0.121 RESID 8 (F): CA 56.595 56.595 58.301 -1.706 RESID 8 (F): CB 38.495 38.495 38.849 -0.354 RESID 8 (F): H 7.905 7.905 7.914 -0.009 RESID 9 (G): N 108.059 108.059 106.900 1.159 RESID 9 (G): CA 45.233 45.233 44.866 0.367 RESID 9 (G): H 8.126 8.126 7.651 0.475 RESID 10 (S): HA 4.581 4.581 4.565 0.016 RESID 10 (S): CA 58.095 58.095 58.590 -0.494 RESID 10 (S): H 8.422 8.422 7.998 0.423 RESID 11 (T): N 119.831 119.831 118.216 1.615 RESID 11 (T): HA 4.590 4.590 4.563 0.027 RESID 11 (T): CA 62.893 62.893 61.788 1.105 RESID 11 (T): CB 69.249 69.249 69.737 -0.488 RESID 11 (T): H 8.620 8.620 8.228 0.392 RESID 12 (L): N 130.204 130.204 129.689 0.515 RESID 12 (L): HA 4.531 4.531 4.784 -0.253 RESID 12 (L): CA 53.760 53.760 54.134 -0.374 RESID 12 (L): CB 43.804 43.804 46.085 -2.281 RESID 12 (L): H 8.771 8.771 8.259 0.512 RESID 13 (C): N 120.436 120.436 121.673 -1.237 RESID 13 (C): HA 5.178 5.178 4.937 0.241 RESID 13 (C): CA 55.296 55.296 58.064 -2.768 RESID 13 (C): CB 46.925 46.925 30.716 16.209 RESID 13 (C): H 8.621 8.621 8.546 0.075 RESID 14 (A): N 121.212 121.212 126.561 -5.349 RESID 14 (A): HA 4.769 4.769 4.991 -0.222 RESID 14 (A): CA 50.529 50.529 49.524 1.005 RESID 14 (A): CB 18.784 18.784 19.176 -0.392 RESID 14 (A): H 8.455 8.455 8.649 -0.194 RESID 15 (P): HA 4.321 4.321 4.374 -0.053 RESID 15 (P): CA 64.922 64.922 63.525 1.397 RESID 15 (P): CB 31.631 31.631 31.830 -0.199 N HA C CA CB H RESID 3 (C): 1.302 1.109 ----- -2.006 17.340 0.173 RESID 4 (F): 0.929 -0.075 ----- -0.211 -1.185 -0.138 RESID 5 (K): -2.053 0.299 ----- -0.953 -0.745 -0.167 RESID 6 (D): 1.102 -0.317 ----- 0.863 -0.031 0.502 RESID 7 (P): ----- -0.072 ----- 0.079 0.036 ----- RESID 8 (F): -1.935 0.121 ----- -1.706 -0.354 -0.009 RESID 9 (G): 1.159 ----- ----- 0.367 ----- 0.475 RESID 10 (S): ----- 0.016 ----- -0.494 ----- 0.423 RESID 11 (T): 1.615 0.027 ----- 1.105 -0.488 0.392 RESID 12 (L): 0.515 -0.253 ----- -0.374 -2.281 0.512 RESID 13 (C): -1.237 0.241 ----- -2.768 16.209 0.075 RESID 14 (A): -5.349 -0.222 ----- 1.005 -0.392 -0.194 RESID 15 (P): ----- -0.053 ----- 1.397 -0.199 ----- DATA CS_STAT_INFO N RMS: 2.073 ppm Count: 11 Average Difference: 0.458 +/- 2.121 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 15 Average Difference: -0.087 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 14 Average Difference: 0.239 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 6.933 ppm Count: 12 Average Difference: -2.127 +/- 6.892 ppm DATA CS_STAT_INFO HN RMS: 0.324 ppm Count: 12 Average Difference: -0.150 +/- 0.300 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 123.104 -2.047 RESID 2 (I): HA 4.131 4.131 4.100 0.031 RESID 2 (I): CA 60.837 60.837 60.640 0.197 RESID 2 (I): CB 36.534 36.534 37.580 -1.046 RESID 2 (I): H 7.413 7.413 7.701 -0.288 RESID 3 (C): N 126.411 126.411 124.774 1.637 RESID 3 (C): HA 5.648 5.648 4.276 1.372 RESID 3 (C): CA 55.624 55.624 57.966 -2.342 RESID 3 (C): CB 47.273 47.273 30.801 16.472 RESID 3 (C): H 8.642 8.642 8.347 0.295 RESID 4 (F): N 121.069 121.069 121.924 -0.855 RESID 4 (F): HA 4.857 4.857 4.798 0.059 RESID 4 (F): CA 55.968 55.968 56.460 -0.492 RESID 4 (F): CB 41.208 41.208 42.278 -1.070 RESID 4 (F): H 8.979 8.979 9.032 -0.053 RESID 5 (K): N 119.330 119.330 121.335 -2.005 RESID 5 (K): HA 4.897 4.897 4.560 0.337 RESID 5 (K): CA 54.575 54.575 55.499 -0.924 RESID 5 (K): CB 33.685 33.685 32.595 1.090 RESID 5 (K): H 8.420 8.420 8.621 -0.201 RESID 6 (D): N 127.302 127.302 126.377 0.925 RESID 6 (D): HA 4.758 4.758 4.873 -0.115 RESID 6 (D): CA 52.408 52.408 51.405 1.003 RESID 6 (D): CB 40.585 40.585 42.896 -2.311 RESID 6 (D): H 8.765 8.765 8.739 0.026 RESID 7 (P): HA 4.216 4.216 4.354 -0.138 RESID 7 (P): CA 64.682 64.682 63.916 0.765 RESID 7 (P): CB 31.496 31.496 31.633 -0.137 RESID 8 (F): N 115.531 115.531 117.971 -2.440 RESID 8 (F): HA 4.623 4.623 4.417 0.206 RESID 8 (F): CA 56.595 56.595 58.386 -1.790 RESID 8 (F): CB 38.495 38.495 39.348 -0.853 RESID 8 (F): H 7.905 7.905 8.246 -0.341 RESID 9 (G): N 108.059 108.059 105.818 2.241 RESID 9 (G): CA 45.233 45.233 45.204 0.029 RESID 9 (G): H 8.126 8.126 7.829 0.297 RESID 10 (S): HA 4.581 4.581 4.474 0.107 RESID 10 (S): CA 58.095 58.095 58.583 -0.488 RESID 10 (S): H 8.422 8.422 8.272 0.150 RESID 11 (T): N 119.831 119.831 121.244 -1.413 RESID 11 (T): HA 4.590 4.590 4.448 0.142 RESID 11 (T): CA 62.893 62.893 62.508 0.385 RESID 11 (T): CB 69.249 69.249 69.603 -0.354 RESID 11 (T): H 8.620 8.620 8.362 0.258 RESID 12 (L): N 130.204 130.204 129.108 1.096 RESID 12 (L): HA 4.531 4.531 4.827 -0.296 RESID 12 (L): CA 53.760 53.760 54.046 -0.286 RESID 12 (L): CB 43.804 43.804 45.385 -1.581 RESID 12 (L): H 8.771 8.771 8.331 0.440 RESID 13 (C): N 120.436 120.436 120.118 0.318 RESID 13 (C): HA 5.178 5.178 4.806 0.372 RESID 13 (C): CA 55.296 55.296 58.269 -2.973 RESID 13 (C): CB 46.925 46.925 31.192 15.733 RESID 13 (C): H 8.621 8.621 8.635 -0.014 RESID 14 (A): N 121.212 121.212 126.316 -5.104 RESID 14 (A): HA 4.769 4.769 4.958 -0.189 RESID 14 (A): CA 50.529 50.529 49.593 0.936 RESID 14 (A): CB 18.784 18.784 19.002 -0.218 RESID 14 (A): H 8.455 8.455 8.708 -0.253 RESID 15 (P): HA 4.321 4.321 4.363 -0.042 RESID 15 (P): CA 64.922 64.922 63.727 1.196 RESID 15 (P): CB 31.631 31.631 32.040 -0.409 N HA C CA CB H RESID 3 (C): 1.637 1.372 ----- -2.342 16.472 0.295 RESID 4 (F): -0.855 0.059 ----- -0.492 -1.070 -0.053 RESID 5 (K): -2.005 0.337 ----- -0.924 1.090 -0.201 RESID 6 (D): 0.925 -0.115 ----- 1.003 -2.311 0.026 RESID 7 (P): ----- -0.138 ----- 0.765 -0.137 ----- RESID 8 (F): -2.440 0.206 ----- -1.790 -0.853 -0.341 RESID 9 (G): 2.241 ----- ----- 0.029 ----- 0.297 RESID 10 (S): ----- 0.107 ----- -0.488 ----- 0.150 RESID 11 (T): -1.413 0.142 ----- 0.385 -0.354 0.258 RESID 12 (L): 1.096 -0.296 ----- -0.286 -1.581 0.440 RESID 13 (C): 0.318 0.372 ----- -2.973 15.733 -0.014 RESID 14 (A): -5.104 -0.189 ----- 0.936 -0.218 -0.253 RESID 15 (P): ----- -0.042 ----- 1.196 -0.409 ----- DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 11 Average Difference: 0.695 +/- 2.179 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 15 Average Difference: -0.159 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 14 Average Difference: 0.342 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 6.653 ppm Count: 12 Average Difference: -2.110 +/- 6.591 ppm DATA CS_STAT_INFO HN RMS: 0.253 ppm Count: 12 Average Difference: -0.026 +/- 0.262 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 123.552 -2.495 RESID 2 (I): HA 4.131 4.131 4.113 0.018 RESID 2 (I): CA 60.837 60.837 61.879 -1.042 RESID 2 (I): CB 36.534 36.534 37.942 -1.408 RESID 2 (I): H 7.413 7.413 7.912 -0.499 RESID 3 (C): N 126.411 126.411 127.221 -0.810 RESID 3 (C): HA 5.648 5.648 4.646 1.002 RESID 3 (C): CA 55.624 55.624 58.789 -3.166 RESID 3 (C): CB 47.273 47.273 27.609 19.664 RESID 3 (C): H 8.642 8.642 8.917 -0.275 RESID 4 (F): N 121.069 121.069 125.434 -4.365 RESID 4 (F): HA 4.857 4.857 4.860 -0.003 RESID 4 (F): CA 55.968 55.968 56.322 -0.354 RESID 4 (F): CB 41.208 41.208 41.346 -0.139 RESID 4 (F): H 8.979 8.979 7.957 1.022 RESID 5 (K): N 119.330 119.330 124.407 -5.077 RESID 5 (K): HA 4.897 4.897 4.194 0.703 RESID 5 (K): CA 54.575 54.575 55.566 -0.991 RESID 5 (K): CB 33.685 33.685 32.997 0.688 RESID 5 (K): H 8.420 8.420 8.284 0.136 RESID 6 (D): N 127.302 127.302 122.670 4.632 RESID 6 (D): HA 4.758 4.758 5.012 -0.254 RESID 6 (D): CA 52.408 52.408 52.268 0.140 RESID 6 (D): CB 40.585 40.585 41.200 -0.615 RESID 6 (D): H 8.765 8.765 8.049 0.716 RESID 7 (P): HA 4.216 4.216 4.372 -0.156 RESID 7 (P): CA 64.682 64.682 64.308 0.374 RESID 7 (P): CB 31.496 31.496 31.824 -0.328 RESID 8 (F): N 115.531 115.531 115.830 -0.299 RESID 8 (F): HA 4.623 4.623 4.651 -0.028 RESID 8 (F): CA 56.595 56.595 58.880 -2.285 RESID 8 (F): CB 38.495 38.495 39.332 -0.837 RESID 8 (F): H 7.905 7.905 8.293 -0.388 RESID 9 (G): N 108.059 108.059 106.680 1.379 RESID 9 (G): CA 45.233 45.233 44.741 0.492 RESID 9 (G): H 8.126 8.126 7.614 0.512 RESID 10 (S): HA 4.581 4.581 4.579 0.002 RESID 10 (S): CA 58.095 58.095 58.480 -0.385 RESID 10 (S): H 8.422 8.422 7.975 0.447 RESID 11 (T): N 119.831 119.831 119.239 0.592 RESID 11 (T): HA 4.590 4.590 4.411 0.179 RESID 11 (T): CA 62.893 62.893 62.344 0.549 RESID 11 (T): CB 69.249 69.249 68.602 0.647 RESID 11 (T): H 8.620 8.620 8.412 0.208 RESID 12 (L): N 130.204 130.204 128.299 1.905 RESID 12 (L): HA 4.531 4.531 4.535 -0.004 RESID 12 (L): CA 53.760 53.760 54.466 -0.706 RESID 12 (L): CB 43.804 43.804 46.109 -2.305 RESID 12 (L): H 8.771 8.771 8.259 0.512 RESID 13 (C): N 120.436 120.436 119.073 1.363 RESID 13 (C): HA 5.178 5.178 4.607 0.571 RESID 13 (C): CA 55.296 55.296 57.774 -2.478 RESID 13 (C): CB 46.925 46.925 31.329 15.596 RESID 13 (C): H 8.621 8.621 8.323 0.298 RESID 14 (A): N 121.212 121.212 123.854 -2.642 RESID 14 (A): HA 4.769 4.769 4.978 -0.209 RESID 14 (A): CA 50.529 50.529 49.834 0.695 RESID 14 (A): CB 18.784 18.784 19.250 -0.466 RESID 14 (A): H 8.455 8.455 8.402 0.053 RESID 15 (P): HA 4.321 4.321 4.403 -0.082 RESID 15 (P): CA 64.922 64.922 63.684 1.238 RESID 15 (P): CB 31.631 31.631 31.904 -0.272 N HA C CA CB H RESID 3 (C): -0.810 1.002 ----- -3.166 19.664 -0.275 RESID 4 (F): -4.365 -0.003 ----- -0.354 -0.139 1.022 RESID 5 (K): -5.077 0.703 ----- -0.991 0.688 0.136 RESID 6 (D): 4.632 -0.254 ----- 0.140 -0.615 0.716 RESID 7 (P): ----- -0.156 ----- 0.374 -0.328 ----- RESID 8 (F): -0.299 -0.028 ----- -2.285 -0.837 -0.388 RESID 9 (G): 1.379 ----- ----- 0.492 ----- 0.512 RESID 10 (S): ----- 0.002 ----- -0.385 ----- 0.447 RESID 11 (T): 0.592 0.179 ----- 0.549 0.647 0.208 RESID 12 (L): 1.905 -0.004 ----- -0.706 -2.305 0.512 RESID 13 (C): 1.363 0.571 ----- -2.478 15.596 0.298 RESID 14 (A): -2.642 -0.209 ----- 0.695 -0.466 0.053 RESID 15 (P): ----- -0.082 ----- 1.238 -0.272 ----- DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 11 Average Difference: 0.529 +/- 2.914 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 15 Average Difference: -0.149 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.387 ppm Count: 14 Average Difference: 0.566 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 7.301 ppm Count: 12 Average Difference: -2.519 +/- 7.157 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 12 Average Difference: -0.228 +/- 0.455 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 123.632 -2.575 RESID 2 (I): HA 4.131 4.131 4.111 0.020 RESID 2 (I): CA 60.837 60.837 62.496 -1.659 RESID 2 (I): CB 36.534 36.534 37.611 -1.077 RESID 2 (I): H 7.413 7.413 7.918 -0.505 RESID 3 (C): N 126.411 126.411 126.927 -0.516 RESID 3 (C): HA 5.648 5.648 4.609 1.039 RESID 3 (C): CA 55.624 55.624 57.896 -2.272 RESID 3 (C): CB 47.273 47.273 29.635 17.638 RESID 3 (C): H 8.642 8.642 8.842 -0.200 RESID 4 (F): N 121.069 121.069 122.370 -1.301 RESID 4 (F): HA 4.857 4.857 4.907 -0.050 RESID 4 (F): CA 55.968 55.968 56.699 -0.731 RESID 4 (F): CB 41.208 41.208 40.736 0.472 RESID 4 (F): H 8.979 8.979 8.345 0.634 RESID 5 (K): N 119.330 119.330 124.089 -4.759 RESID 5 (K): HA 4.897 4.897 4.484 0.413 RESID 5 (K): CA 54.575 54.575 55.284 -0.709 RESID 5 (K): CB 33.685 33.685 33.863 -0.178 RESID 5 (K): H 8.420 8.420 8.568 -0.148 RESID 6 (D): N 127.302 127.302 124.976 2.326 RESID 6 (D): HA 4.758 4.758 5.072 -0.314 RESID 6 (D): CA 52.408 52.408 52.024 0.384 RESID 6 (D): CB 40.585 40.585 41.284 -0.699 RESID 6 (D): H 8.765 8.765 8.239 0.526 RESID 7 (P): HA 4.216 4.216 4.388 -0.172 RESID 7 (P): CA 64.682 64.682 64.727 -0.045 RESID 7 (P): CB 31.496 31.496 31.690 -0.194 RESID 8 (F): N 115.531 115.531 117.765 -2.234 RESID 8 (F): HA 4.623 4.623 4.456 0.167 RESID 8 (F): CA 56.595 56.595 58.719 -2.124 RESID 8 (F): CB 38.495 38.495 39.262 -0.767 RESID 8 (F): H 7.905 7.905 8.219 -0.314 RESID 9 (G): N 108.059 108.059 107.205 0.854 RESID 9 (G): CA 45.233 45.233 44.855 0.379 RESID 9 (G): H 8.126 8.126 7.657 0.469 RESID 10 (S): HA 4.581 4.581 4.441 0.140 RESID 10 (S): CA 58.095 58.095 58.688 -0.593 RESID 10 (S): H 8.422 8.422 8.034 0.388 RESID 11 (T): N 119.831 119.831 119.338 0.493 RESID 11 (T): HA 4.590 4.590 4.450 0.140 RESID 11 (T): CA 62.893 62.893 61.780 1.113 RESID 11 (T): CB 69.249 69.249 69.635 -0.386 RESID 11 (T): H 8.620 8.620 8.312 0.308 RESID 12 (L): N 130.204 130.204 130.294 -0.090 RESID 12 (L): HA 4.531 4.531 4.543 -0.012 RESID 12 (L): CA 53.760 53.760 54.263 -0.503 RESID 12 (L): CB 43.804 43.804 44.659 -0.855 RESID 12 (L): H 8.771 8.771 7.897 0.874 RESID 13 (C): N 120.436 120.436 122.187 -1.751 RESID 13 (C): HA 5.178 5.178 4.612 0.566 RESID 13 (C): CA 55.296 55.296 57.733 -2.437 RESID 13 (C): CB 46.925 46.925 29.686 17.239 RESID 13 (C): H 8.621 8.621 8.570 0.051 RESID 14 (A): N 121.212 121.212 127.174 -5.962 RESID 14 (A): HA 4.769 4.769 4.861 -0.092 RESID 14 (A): CA 50.529 50.529 49.820 0.709 RESID 14 (A): CB 18.784 18.784 18.838 -0.054 RESID 14 (A): H 8.455 8.455 8.688 -0.233 RESID 15 (P): HA 4.321 4.321 4.344 -0.023 RESID 15 (P): CA 64.922 64.922 63.635 1.287 RESID 15 (P): CB 31.631 31.631 31.976 -0.345 N HA C CA CB H RESID 3 (C): -0.516 1.039 ----- -2.272 17.638 -0.200 RESID 4 (F): -1.301 -0.050 ----- -0.731 0.472 0.634 RESID 5 (K): -4.759 0.413 ----- -0.709 -0.178 -0.148 RESID 6 (D): 2.326 -0.314 ----- 0.384 -0.699 0.526 RESID 7 (P): ----- -0.172 ----- -0.045 -0.194 ----- RESID 8 (F): -2.234 0.167 ----- -2.124 -0.767 -0.314 RESID 9 (G): 0.854 ----- ----- 0.379 ----- 0.469 RESID 10 (S): ----- 0.140 ----- -0.593 ----- 0.388 RESID 11 (T): 0.493 0.140 ----- 1.113 -0.386 0.308 RESID 12 (L): -0.090 -0.012 ----- -0.503 -0.855 0.874 RESID 13 (C): -1.751 0.566 ----- -2.437 17.239 0.051 RESID 14 (A): -5.962 -0.092 ----- 0.709 -0.054 -0.233 RESID 15 (P): ----- -0.023 ----- 1.287 -0.345 ----- DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 11 Average Difference: 1.410 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 15 Average Difference: -0.154 +/- 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: 1.301 ppm Count: 14 Average Difference: 0.514 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 7.140 ppm Count: 12 Average Difference: -2.566 +/- 6.960 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 12 Average Difference: -0.154 +/- 0.436 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 123.083 -2.026 RESID 2 (I): HA 4.131 4.131 4.221 -0.090 RESID 2 (I): CA 60.837 60.837 61.478 -0.641 RESID 2 (I): CB 36.534 36.534 38.630 -2.096 RESID 2 (I): H 7.413 7.413 7.807 -0.394 RESID 3 (C): N 126.411 126.411 126.200 0.211 RESID 3 (C): HA 5.648 5.648 4.614 1.034 RESID 3 (C): CA 55.624 55.624 58.534 -2.910 RESID 3 (C): CB 47.273 47.273 28.708 18.565 RESID 3 (C): H 8.642 8.642 8.811 -0.169 RESID 4 (F): N 121.069 121.069 122.671 -1.602 RESID 4 (F): HA 4.857 4.857 4.956 -0.099 RESID 4 (F): CA 55.968 55.968 56.124 -0.156 RESID 4 (F): CB 41.208 41.208 41.462 -0.254 RESID 4 (F): H 8.979 8.979 7.928 1.051 RESID 5 (K): N 119.330 119.330 123.998 -4.668 RESID 5 (K): HA 4.897 4.897 4.366 0.531 RESID 5 (K): CA 54.575 54.575 55.660 -1.085 RESID 5 (K): CB 33.685 33.685 33.632 0.053 RESID 5 (K): H 8.420 8.420 8.515 -0.095 RESID 6 (D): N 127.302 127.302 127.518 -0.216 RESID 6 (D): HA 4.758 4.758 5.039 -0.281 RESID 6 (D): CA 52.408 52.408 52.165 0.243 RESID 6 (D): CB 40.585 40.585 41.486 -0.901 RESID 6 (D): H 8.765 8.765 8.185 0.580 RESID 7 (P): HA 4.216 4.216 4.314 -0.098 RESID 7 (P): CA 64.682 64.682 64.733 -0.051 RESID 7 (P): CB 31.496 31.496 31.537 -0.041 RESID 8 (F): N 115.531 115.531 117.541 -2.010 RESID 8 (F): HA 4.623 4.623 4.486 0.137 RESID 8 (F): CA 56.595 56.595 58.469 -1.874 RESID 8 (F): CB 38.495 38.495 39.016 -0.521 RESID 8 (F): H 7.905 7.905 8.093 -0.188 RESID 9 (G): N 108.059 108.059 107.071 0.988 RESID 9 (G): CA 45.233 45.233 44.876 0.357 RESID 9 (G): H 8.126 8.126 7.715 0.411 RESID 10 (S): HA 4.581 4.581 4.455 0.126 RESID 10 (S): CA 58.095 58.095 58.827 -0.732 RESID 10 (S): H 8.422 8.422 7.956 0.466 RESID 11 (T): N 119.831 119.831 118.784 1.047 RESID 11 (T): HA 4.590 4.590 4.452 0.138 RESID 11 (T): CA 62.893 62.893 62.557 0.336 RESID 11 (T): CB 69.249 69.249 69.314 -0.065 RESID 11 (T): H 8.620 8.620 8.301 0.319 RESID 12 (L): N 130.204 130.204 128.933 1.271 RESID 12 (L): HA 4.531 4.531 4.536 -0.005 RESID 12 (L): CA 53.760 53.760 54.172 -0.412 RESID 12 (L): CB 43.804 43.804 45.496 -1.692 RESID 12 (L): H 8.771 8.771 8.103 0.668 RESID 13 (C): N 120.436 120.436 119.243 1.193 RESID 13 (C): HA 5.178 5.178 4.471 0.707 RESID 13 (C): CA 55.296 55.296 57.831 -2.535 RESID 13 (C): CB 46.925 46.925 31.266 15.659 RESID 13 (C): H 8.621 8.621 8.313 0.308 RESID 14 (A): N 121.212 121.212 125.044 -3.832 RESID 14 (A): HA 4.769 4.769 4.982 -0.213 RESID 14 (A): CA 50.529 50.529 49.625 0.904 RESID 14 (A): CB 18.784 18.784 19.234 -0.450 RESID 14 (A): H 8.455 8.455 8.387 0.068 RESID 15 (P): HA 4.321 4.321 4.397 -0.076 RESID 15 (P): CA 64.922 64.922 63.605 1.317 RESID 15 (P): CB 31.631 31.631 31.903 -0.272 N HA C CA CB H RESID 3 (C): 0.211 1.034 ----- -2.910 18.565 -0.169 RESID 4 (F): -1.602 -0.099 ----- -0.156 -0.254 1.051 RESID 5 (K): -4.668 0.531 ----- -1.085 0.053 -0.095 RESID 6 (D): -0.216 -0.281 ----- 0.243 -0.901 0.580 RESID 7 (P): ----- -0.098 ----- -0.051 -0.041 ----- RESID 8 (F): -2.010 0.137 ----- -1.874 -0.521 -0.188 RESID 9 (G): 0.988 ----- ----- 0.357 ----- 0.411 RESID 10 (S): ----- 0.126 ----- -0.732 ----- 0.466 RESID 11 (T): 1.047 0.138 ----- 0.336 -0.065 0.319 RESID 12 (L): 1.271 -0.005 ----- -0.412 -1.692 0.668 RESID 13 (C): 1.193 0.707 ----- -2.535 15.659 0.308 RESID 14 (A): -3.832 -0.213 ----- 0.904 -0.450 0.068 RESID 15 (P): ----- -0.076 ----- 1.317 -0.272 ----- DATA CS_STAT_INFO N RMS: 2.182 ppm Count: 11 Average Difference: 0.877 +/- 2.096 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 15 Average Difference: -0.159 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 14 Average Difference: 0.517 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 7.063 ppm Count: 12 Average Difference: -2.332 +/- 6.963 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 12 Average Difference: -0.252 +/- 0.420 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 122.359 -1.302 RESID 2 (I): HA 4.131 4.131 4.137 -0.006 RESID 2 (I): CA 60.837 60.837 62.212 -1.375 RESID 2 (I): CB 36.534 36.534 39.195 -2.661 RESID 2 (I): H 7.413 7.413 7.767 -0.354 RESID 3 (C): N 126.411 126.411 124.459 1.952 RESID 3 (C): HA 5.648 5.648 4.753 0.895 RESID 3 (C): CA 55.624 55.624 58.087 -2.463 RESID 3 (C): CB 47.273 47.273 27.658 19.615 RESID 3 (C): H 8.642 8.642 8.370 0.272 RESID 4 (F): N 121.069 121.069 124.328 -3.259 RESID 4 (F): HA 4.857 4.857 5.043 -0.186 RESID 4 (F): CA 55.968 55.968 55.999 -0.031 RESID 4 (F): CB 41.208 41.208 41.482 -0.274 RESID 4 (F): H 8.979 8.979 8.446 0.533 RESID 5 (K): N 119.330 119.330 120.082 -0.752 RESID 5 (K): HA 4.897 4.897 4.638 0.259 RESID 5 (K): CA 54.575 54.575 54.921 -0.346 RESID 5 (K): CB 33.685 33.685 34.416 -0.731 RESID 5 (K): H 8.420 8.420 8.275 0.145 RESID 6 (D): N 127.302 127.302 124.476 2.826 RESID 6 (D): HA 4.758 4.758 4.979 -0.221 RESID 6 (D): CA 52.408 52.408 52.496 -0.088 RESID 6 (D): CB 40.585 40.585 41.445 -0.860 RESID 6 (D): H 8.765 8.765 8.380 0.385 RESID 7 (P): HA 4.216 4.216 4.300 -0.084 RESID 7 (P): CA 64.682 64.682 64.514 0.168 RESID 7 (P): CB 31.496 31.496 31.452 0.044 RESID 8 (F): N 115.531 115.531 117.465 -1.934 RESID 8 (F): HA 4.623 4.623 4.588 0.035 RESID 8 (F): CA 56.595 56.595 58.014 -1.419 RESID 8 (F): CB 38.495 38.495 38.789 -0.294 RESID 8 (F): H 7.905 7.905 7.958 -0.053 RESID 9 (G): N 108.059 108.059 106.526 1.533 RESID 9 (G): CA 45.233 45.233 44.764 0.469 RESID 9 (G): H 8.126 8.126 7.686 0.440 RESID 10 (S): HA 4.581 4.581 4.643 -0.062 RESID 10 (S): CA 58.095 58.095 57.918 0.177 RESID 10 (S): H 8.422 8.422 7.925 0.497 RESID 11 (T): N 119.831 119.831 120.635 -0.804 RESID 11 (T): HA 4.590 4.590 4.418 0.172 RESID 11 (T): CA 62.893 62.893 62.590 0.303 RESID 11 (T): CB 69.249 69.249 69.370 -0.121 RESID 11 (T): H 8.620 8.620 8.391 0.229 RESID 12 (L): N 130.204 130.204 129.033 1.171 RESID 12 (L): HA 4.531 4.531 4.619 -0.088 RESID 12 (L): CA 53.760 53.760 53.875 -0.115 RESID 12 (L): CB 43.804 43.804 46.011 -2.207 RESID 12 (L): H 8.771 8.771 7.843 0.928 RESID 13 (C): N 120.436 120.436 119.251 1.185 RESID 13 (C): HA 5.178 5.178 4.779 0.399 RESID 13 (C): CA 55.296 55.296 57.892 -2.595 RESID 13 (C): CB 46.925 46.925 30.928 15.997 RESID 13 (C): H 8.621 8.621 8.379 0.242 RESID 14 (A): N 121.212 121.212 126.475 -5.263 RESID 14 (A): HA 4.769 4.769 4.846 -0.077 RESID 14 (A): CA 50.529 50.529 50.070 0.459 RESID 14 (A): CB 18.784 18.784 18.723 0.061 RESID 14 (A): H 8.455 8.455 8.586 -0.131 RESID 15 (P): HA 4.321 4.321 4.411 -0.090 RESID 15 (P): CA 64.922 64.922 63.801 1.121 RESID 15 (P): CB 31.631 31.631 32.159 -0.528 N HA C CA CB H RESID 3 (C): 1.952 0.895 ----- -2.463 19.615 0.272 RESID 4 (F): -3.259 -0.186 ----- -0.031 -0.274 0.533 RESID 5 (K): -0.752 0.259 ----- -0.346 -0.731 0.145 RESID 6 (D): 2.826 -0.221 ----- -0.088 -0.860 0.385 RESID 7 (P): ----- -0.084 ----- 0.168 0.044 ----- RESID 8 (F): -1.934 0.035 ----- -1.419 -0.294 -0.053 RESID 9 (G): 1.533 ----- ----- 0.469 ----- 0.440 RESID 10 (S): ----- -0.062 ----- 0.177 ----- 0.497 RESID 11 (T): -0.804 0.172 ----- 0.303 -0.121 0.229 RESID 12 (L): 1.171 -0.088 ----- -0.115 -2.207 0.928 RESID 13 (C): 1.185 0.399 ----- -2.595 15.997 0.242 RESID 14 (A): -5.263 -0.077 ----- 0.459 0.061 -0.131 RESID 15 (P): ----- -0.090 ----- 1.121 -0.528 ----- DATA CS_STAT_INFO N RMS: 2.372 ppm Count: 11 Average Difference: 0.422 +/- 2.448 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 15 Average Difference: -0.096 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 14 Average Difference: 0.410 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 7.384 ppm Count: 12 Average Difference: -2.337 +/- 7.316 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 12 Average Difference: -0.261 +/- 0.339 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 122.255 -1.198 RESID 2 (I): HA 4.131 4.131 4.347 -0.216 RESID 2 (I): CA 60.837 60.837 60.758 0.079 RESID 2 (I): CB 36.534 36.534 38.694 -2.160 RESID 2 (I): H 7.413 7.413 7.718 -0.305 RESID 3 (C): N 126.411 126.411 127.886 -1.475 RESID 3 (C): HA 5.648 5.648 4.714 0.934 RESID 3 (C): CA 55.624 55.624 58.745 -3.121 RESID 3 (C): CB 47.273 47.273 27.360 19.913 RESID 3 (C): H 8.642 8.642 9.069 -0.427 RESID 4 (F): N 121.069 121.069 123.752 -2.683 RESID 4 (F): HA 4.857 4.857 4.968 -0.111 RESID 4 (F): CA 55.968 55.968 56.325 -0.357 RESID 4 (F): CB 41.208 41.208 41.513 -0.305 RESID 4 (F): H 8.979 8.979 8.131 0.848 RESID 5 (K): N 119.330 119.330 122.779 -3.449 RESID 5 (K): HA 4.897 4.897 4.298 0.599 RESID 5 (K): CA 54.575 54.575 55.632 -1.057 RESID 5 (K): CB 33.685 33.685 33.228 0.457 RESID 5 (K): H 8.420 8.420 8.378 0.042 RESID 6 (D): N 127.302 127.302 124.589 2.713 RESID 6 (D): HA 4.758 4.758 5.039 -0.281 RESID 6 (D): CA 52.408 52.408 51.648 0.760 RESID 6 (D): CB 40.585 40.585 41.120 -0.535 RESID 6 (D): H 8.765 8.765 8.208 0.557 RESID 7 (P): HA 4.216 4.216 4.323 -0.107 RESID 7 (P): CA 64.682 64.682 64.748 -0.066 RESID 7 (P): CB 31.496 31.496 31.526 -0.030 RESID 8 (F): N 115.531 115.531 117.478 -1.947 RESID 8 (F): HA 4.623 4.623 4.501 0.122 RESID 8 (F): CA 56.595 56.595 58.431 -1.836 RESID 8 (F): CB 38.495 38.495 38.958 -0.463 RESID 8 (F): H 7.905 7.905 8.092 -0.187 RESID 9 (G): N 108.059 108.059 106.493 1.566 RESID 9 (G): CA 45.233 45.233 44.822 0.411 RESID 9 (G): H 8.126 8.126 7.672 0.454 RESID 10 (S): HA 4.581 4.581 4.548 0.033 RESID 10 (S): CA 58.095 58.095 58.791 -0.696 RESID 10 (S): H 8.422 8.422 8.054 0.368 RESID 11 (T): N 119.831 119.831 117.628 2.203 RESID 11 (T): HA 4.590 4.590 4.335 0.255 RESID 11 (T): CA 62.893 62.893 61.290 1.603 RESID 11 (T): CB 69.249 69.249 69.697 -0.448 RESID 11 (T): H 8.620 8.620 8.358 0.262 RESID 12 (L): N 130.204 130.204 130.117 0.087 RESID 12 (L): HA 4.531 4.531 4.558 -0.027 RESID 12 (L): CA 53.760 53.760 53.625 0.135 RESID 12 (L): CB 43.804 43.804 43.733 0.071 RESID 12 (L): H 8.771 8.771 7.905 0.866 RESID 13 (C): N 120.436 120.436 123.551 -3.115 RESID 13 (C): HA 5.178 5.178 5.129 0.049 RESID 13 (C): CA 55.296 55.296 57.761 -2.465 RESID 13 (C): CB 46.925 46.925 30.622 16.303 RESID 13 (C): H 8.621 8.621 8.529 0.092 RESID 14 (A): N 121.212 121.212 127.183 -5.971 RESID 14 (A): HA 4.769 4.769 4.949 -0.180 RESID 14 (A): CA 50.529 50.529 49.895 0.634 RESID 14 (A): CB 18.784 18.784 18.807 -0.023 RESID 14 (A): H 8.455 8.455 8.742 -0.287 RESID 15 (P): HA 4.321 4.321 4.374 -0.053 RESID 15 (P): CA 64.922 64.922 64.222 0.700 RESID 15 (P): CB 31.631 31.631 31.882 -0.251 N HA C CA CB H RESID 3 (C): -1.475 0.934 ----- -3.121 19.913 -0.427 RESID 4 (F): -2.683 -0.111 ----- -0.357 -0.305 0.848 RESID 5 (K): -3.449 0.599 ----- -1.057 0.457 0.042 RESID 6 (D): 2.713 -0.281 ----- 0.760 -0.535 0.557 RESID 7 (P): ----- -0.107 ----- -0.066 -0.030 ----- RESID 8 (F): -1.947 0.122 ----- -1.836 -0.463 -0.187 RESID 9 (G): 1.566 ----- ----- 0.411 ----- 0.454 RESID 10 (S): ----- 0.033 ----- -0.696 ----- 0.368 RESID 11 (T): 2.203 0.255 ----- 1.603 -0.448 0.262 RESID 12 (L): 0.087 -0.027 ----- 0.135 0.071 0.866 RESID 13 (C): -3.115 0.049 ----- -2.465 16.303 0.092 RESID 14 (A): -5.971 -0.180 ----- 0.634 -0.023 -0.287 RESID 15 (P): ----- -0.053 ----- 0.700 -0.251 ----- DATA CS_STAT_INFO N RMS: 2.805 ppm Count: 11 Average Difference: 1.206 +/- 2.656 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 15 Average Difference: -0.104 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 14 Average Difference: 0.377 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 7.461 ppm Count: 12 Average Difference: -2.711 +/- 7.261 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 12 Average Difference: -0.190 +/- 0.443 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.057 121.057 122.418 -1.361 RESID 2 (I): HA 4.131 4.131 4.410 -0.279 RESID 2 (I): CA 60.837 60.837 59.378 1.459 RESID 2 (I): CB 36.534 36.534 37.397 -0.863 RESID 2 (I): H 7.413 7.413 7.767 -0.354 RESID 3 (C): N 126.411 126.411 127.608 -1.197 RESID 3 (C): HA 5.648 5.648 4.391 1.257 RESID 3 (C): CA 55.624 55.624 58.736 -3.112 RESID 3 (C): CB 47.273 47.273 27.881 19.392 RESID 3 (C): H 8.642 8.642 8.955 -0.313 RESID 4 (F): N 121.069 121.069 123.994 -2.925 RESID 4 (F): HA 4.857 4.857 4.932 -0.075 RESID 4 (F): CA 55.968 55.968 56.170 -0.202 RESID 4 (F): CB 41.208 41.208 41.036 0.172 RESID 4 (F): H 8.979 8.979 7.650 1.329 RESID 5 (K): N 119.330 119.330 123.503 -4.173 RESID 5 (K): HA 4.897 4.897 4.459 0.438 RESID 5 (K): CA 54.575 54.575 55.915 -1.340 RESID 5 (K): CB 33.685 33.685 33.145 0.540 RESID 5 (K): H 8.420 8.420 8.524 -0.104 RESID 6 (D): N 127.302 127.302 126.453 0.849 RESID 6 (D): HA 4.758 4.758 4.946 -0.188 RESID 6 (D): CA 52.408 52.408 52.882 -0.474 RESID 6 (D): CB 40.585 40.585 41.547 -0.963 RESID 6 (D): H 8.765 8.765 8.220 0.545 RESID 7 (P): HA 4.216 4.216 4.309 -0.093 RESID 7 (P): CA 64.682 64.682 64.626 0.056 RESID 7 (P): CB 31.496 31.496 31.581 -0.085 RESID 8 (F): N 115.531 115.531 117.336 -1.805 RESID 8 (F): HA 4.623 4.623 4.567 0.056 RESID 8 (F): CA 56.595 56.595 58.332 -1.737 RESID 8 (F): CB 38.495 38.495 39.136 -0.641 RESID 8 (F): H 7.905 7.905 8.011 -0.106 RESID 9 (G): N 108.059 108.059 107.154 0.905 RESID 9 (G): CA 45.233 45.233 44.881 0.352 RESID 9 (G): H 8.126 8.126 7.711 0.415 RESID 10 (S): HA 4.581 4.581 4.505 0.076 RESID 10 (S): CA 58.095 58.095 58.359 -0.264 RESID 10 (S): H 8.422 8.422 8.002 0.420 RESID 11 (T): N 119.831 119.831 119.180 0.651 RESID 11 (T): HA 4.590 4.590 4.500 0.090 RESID 11 (T): CA 62.893 62.893 62.318 0.576 RESID 11 (T): CB 69.249 69.249 69.279 -0.030 RESID 11 (T): H 8.620 8.620 8.210 0.410 RESID 12 (L): N 130.204 130.204 129.101 1.103 RESID 12 (L): HA 4.531 4.531 4.638 -0.107 RESID 12 (L): CA 53.760 53.760 53.877 -0.117 RESID 12 (L): CB 43.804 43.804 46.302 -2.498 RESID 12 (L): H 8.771 8.771 8.339 0.432 RESID 13 (C): N 120.436 120.436 118.833 1.603 RESID 13 (C): HA 5.178 5.178 4.517 0.661 RESID 13 (C): CA 55.296 55.296 57.525 -2.229 RESID 13 (C): CB 46.925 46.925 31.421 15.504 RESID 13 (C): H 8.621 8.621 8.296 0.325 RESID 14 (A): N 121.212 121.212 123.867 -2.655 RESID 14 (A): HA 4.769 4.769 4.738 0.031 RESID 14 (A): CA 50.529 50.529 49.765 0.764 RESID 14 (A): CB 18.784 18.784 19.251 -0.467 RESID 14 (A): H 8.455 8.455 8.478 -0.023 RESID 15 (P): HA 4.321 4.321 4.361 -0.040 RESID 15 (P): CA 64.922 64.922 63.949 0.973 RESID 15 (P): CB 31.631 31.631 31.776 -0.144 N HA C CA CB H RESID 3 (C): -1.197 1.257 ----- -3.112 19.392 -0.313 RESID 4 (F): -2.925 -0.075 ----- -0.202 0.172 1.329 RESID 5 (K): -4.173 0.438 ----- -1.340 0.540 -0.104 RESID 6 (D): 0.849 -0.188 ----- -0.474 -0.963 0.545 RESID 7 (P): ----- -0.093 ----- 0.056 -0.085 ----- RESID 8 (F): -1.805 0.056 ----- -1.737 -0.641 -0.106 RESID 9 (G): 0.905 ----- ----- 0.352 ----- 0.415 RESID 10 (S): ----- 0.076 ----- -0.264 ----- 0.420 RESID 11 (T): 0.651 0.090 ----- 0.576 -0.030 0.410 RESID 12 (L): 1.103 -0.107 ----- -0.117 -2.498 0.432 RESID 13 (C): 1.603 0.661 ----- -2.229 15.504 0.325 RESID 14 (A): -2.655 0.031 ----- 0.764 -0.467 -0.023 RESID 15 (P): ----- -0.040 ----- 0.973 -0.144 ----- DATA CS_STAT_INFO N RMS: 2.030 ppm Count: 11 Average Difference: 0.819 +/- 1.948 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 15 Average Difference: -0.159 +/- 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: 1.308 ppm Count: 14 Average Difference: 0.378 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 7.219 ppm Count: 12 Average Difference: -2.493 +/- 7.076 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 12 Average Difference: -0.248 +/- 0.465 ppm