For BMRB entry 25525: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 117.496 -0.286 RESID 2 (N): HA 4.677 4.677 4.987 -0.310 RESID 2 (N): CA 53.638 53.638 54.524 -0.886 RESID 2 (N): CB 38.994 38.994 39.050 -0.056 RESID 2 (N): H 8.651 8.651 8.952 -0.301 RESID 3 (H): N 116.338 116.338 116.817 -0.479 RESID 3 (H): HA 4.744 4.744 4.573 0.171 RESID 3 (H): CA 56.023 56.023 55.586 0.437 RESID 3 (H): CB 27.771 27.771 30.759 -2.988 RESID 3 (H): H 8.572 8.572 7.989 0.583 RESID 4 (W): N 120.903 120.903 127.900 -6.997 RESID 4 (W): HA 4.424 4.424 4.783 -0.359 RESID 4 (W): CA 59.589 59.589 57.873 1.716 RESID 4 (W): CB 30.326 30.326 30.124 0.202 RESID 4 (W): H 8.243 8.243 8.302 -0.059 RESID 5 (A): N 123.802 123.802 123.656 0.146 RESID 5 (A): HA 4.146 4.146 4.094 0.052 RESID 5 (A): CA 53.903 53.903 54.669 -0.766 RESID 5 (A): CB 18.359 18.359 18.127 0.232 RESID 5 (A): H 8.468 8.468 8.157 0.311 RESID 6 (V): N 118.392 118.392 117.750 0.642 RESID 6 (V): HA 3.753 3.753 3.865 -0.112 RESID 6 (V): CA 65.042 65.042 64.639 0.403 RESID 6 (V): CB 31.879 31.879 31.874 0.005 RESID 6 (V): H 8.030 8.030 8.044 -0.014 RESID 7 (G): N 108.913 108.913 106.853 2.060 RESID 7 (G): CA 46.250 46.250 46.362 -0.112 RESID 7 (G): H 8.382 8.382 7.811 0.571 RESID 8 (H): N 116.605 116.605 119.669 -3.064 RESID 8 (H): HA 4.402 4.402 4.241 0.161 RESID 8 (H): CA 55.580 55.580 57.457 -1.877 RESID 8 (H): CB 28.210 28.210 29.982 -1.772 RESID 8 (H): H 7.982 7.982 7.114 0.868 RESID 9 (L): N 119.102 119.102 118.651 0.451 RESID 9 (L): HA 4.269 4.269 4.138 0.131 RESID 9 (L): CA 56.511 56.511 56.162 0.349 RESID 9 (L): CB 42.422 42.422 42.619 -0.197 RESID 9 (L): H 8.170 8.170 7.651 0.519 N HA C CA CB H RESID 3 (H): -0.479 0.171 ----- 0.437 -2.988 0.583 RESID 4 (W): -6.997 -0.359 ----- 1.716 0.202 -0.059 RESID 5 (A): 0.146 0.052 ----- -0.766 0.232 0.311 RESID 6 (V): 0.642 -0.112 ----- 0.403 0.005 -0.014 RESID 7 (G): 2.060 ----- ----- -0.112 ----- 0.571 RESID 8 (H): -3.064 0.161 ----- -1.877 -1.772 0.868 RESID 9 (L): 0.451 0.131 ----- 0.349 -0.197 0.519 DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 8 Average Difference: 0.941 +/- 2.840 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 9 Average Difference: -0.065 +/- 0.285 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: 1.020 ppm Count: 8 Average Difference: 0.092 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 7 Average Difference: 0.653 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 8 Average Difference: -0.310 +/- 0.399 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 118.996 -1.786 RESID 2 (N): HA 4.677 4.677 4.847 -0.170 RESID 2 (N): CA 53.638 53.638 54.060 -0.422 RESID 2 (N): CB 38.994 38.994 39.299 -0.305 RESID 2 (N): H 8.651 8.651 8.827 -0.176 RESID 3 (H): N 116.338 116.338 116.739 -0.401 RESID 3 (H): HA 4.744 4.744 4.587 0.157 RESID 3 (H): CA 56.023 56.023 55.737 0.286 RESID 3 (H): CB 27.771 27.771 30.810 -3.039 RESID 3 (H): H 8.572 8.572 7.935 0.637 RESID 4 (W): N 120.903 120.903 127.990 -7.087 RESID 4 (W): HA 4.424 4.424 4.884 -0.460 RESID 4 (W): CA 59.589 59.589 57.740 1.849 RESID 4 (W): CB 30.326 30.326 30.415 -0.089 RESID 4 (W): H 8.243 8.243 8.682 -0.439 RESID 5 (A): N 123.802 123.802 124.512 -0.710 RESID 5 (A): HA 4.146 4.146 4.259 -0.113 RESID 5 (A): CA 53.903 53.903 54.678 -0.775 RESID 5 (A): CB 18.359 18.359 18.358 0.001 RESID 5 (A): H 8.468 8.468 8.773 -0.305 RESID 6 (V): N 118.392 118.392 117.966 0.426 RESID 6 (V): HA 3.753 3.753 3.637 0.116 RESID 6 (V): CA 65.042 65.042 64.524 0.518 RESID 6 (V): CB 31.879 31.879 31.369 0.510 RESID 6 (V): H 8.030 8.030 8.072 -0.042 RESID 7 (G): N 108.913 108.913 106.210 2.703 RESID 7 (G): CA 46.250 46.250 46.439 -0.189 RESID 7 (G): H 8.382 8.382 7.685 0.697 RESID 8 (H): N 116.605 116.605 119.573 -2.968 RESID 8 (H): HA 4.402 4.402 4.342 0.060 RESID 8 (H): CA 55.580 55.580 57.506 -1.926 RESID 8 (H): CB 28.210 28.210 30.333 -2.123 RESID 8 (H): H 7.982 7.982 7.403 0.579 RESID 9 (L): N 119.102 119.102 118.175 0.927 RESID 9 (L): HA 4.269 4.269 4.284 -0.015 RESID 9 (L): CA 56.511 56.511 55.736 0.775 RESID 9 (L): CB 42.422 42.422 42.811 -0.389 RESID 9 (L): H 8.170 8.170 7.514 0.656 N HA C CA CB H RESID 3 (H): -0.401 0.157 ----- 0.286 -3.039 0.637 RESID 4 (W): -7.087 -0.460 ----- 1.849 -0.089 -0.439 RESID 5 (A): -0.710 -0.113 ----- -0.775 0.001 -0.305 RESID 6 (V): 0.426 0.116 ----- 0.518 0.510 -0.042 RESID 7 (G): 2.703 ----- ----- -0.189 ----- 0.697 RESID 8 (H): -2.968 0.060 ----- -1.926 -2.123 0.579 RESID 9 (L): 0.927 -0.015 ----- 0.775 -0.389 0.656 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 8 Average Difference: 1.112 +/- 2.960 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 9 Average Difference: -0.047 +/- 0.285 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: 1.054 ppm Count: 8 Average Difference: -0.015 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.427 ppm Count: 7 Average Difference: 0.776 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 8 Average Difference: -0.201 +/- 0.486 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 117.631 -0.421 RESID 2 (N): HA 4.677 4.677 4.797 -0.120 RESID 2 (N): CA 53.638 53.638 52.792 0.846 RESID 2 (N): CB 38.994 38.994 38.942 0.052 RESID 2 (N): H 8.651 8.651 8.523 0.128 RESID 3 (H): N 116.338 116.338 119.526 -3.188 RESID 3 (H): HA 4.744 4.744 4.723 0.021 RESID 3 (H): CA 56.023 56.023 55.712 0.312 RESID 3 (H): CB 27.771 27.771 30.346 -2.575 RESID 3 (H): H 8.572 8.572 8.119 0.453 RESID 4 (W): N 120.903 120.903 127.275 -6.372 RESID 4 (W): HA 4.424 4.424 4.689 -0.265 RESID 4 (W): CA 59.589 59.589 58.453 1.136 RESID 4 (W): CB 30.326 30.326 30.259 0.066 RESID 4 (W): H 8.243 8.243 8.737 -0.494 RESID 5 (A): N 123.802 123.802 123.553 0.249 RESID 5 (A): HA 4.146 4.146 4.153 -0.007 RESID 5 (A): CA 53.903 53.903 54.722 -0.819 RESID 5 (A): CB 18.359 18.359 18.320 0.039 RESID 5 (A): H 8.468 8.468 8.548 -0.080 RESID 6 (V): N 118.392 118.392 118.049 0.343 RESID 6 (V): HA 3.753 3.753 3.773 -0.020 RESID 6 (V): CA 65.042 65.042 64.260 0.782 RESID 6 (V): CB 31.879 31.879 31.141 0.738 RESID 6 (V): H 8.030 8.030 8.251 -0.221 RESID 7 (G): N 108.913 108.913 104.556 4.357 RESID 7 (G): CA 46.250 46.250 44.585 1.665 RESID 7 (G): H 8.382 8.382 7.427 0.955 RESID 8 (H): N 116.605 116.605 117.773 -1.168 RESID 8 (H): HA 4.402 4.402 4.443 -0.041 RESID 8 (H): CA 55.580 55.580 56.657 -1.077 RESID 8 (H): CB 28.210 28.210 30.925 -2.715 RESID 8 (H): H 7.982 7.982 7.518 0.464 RESID 9 (L): N 119.102 119.102 119.193 -0.091 RESID 9 (L): HA 4.269 4.269 4.323 -0.054 RESID 9 (L): CA 56.511 56.511 55.662 0.849 RESID 9 (L): CB 42.422 42.422 42.644 -0.222 RESID 9 (L): H 8.170 8.170 7.784 0.386 N HA C CA CB H RESID 3 (H): -3.188 0.021 ----- 0.312 -2.575 0.453 RESID 4 (W): -6.372 -0.265 ----- 1.136 0.066 -0.494 RESID 5 (A): 0.249 -0.007 ----- -0.819 0.039 -0.080 RESID 6 (V): 0.343 -0.020 ----- 0.782 0.738 -0.221 RESID 7 (G): 4.357 ----- ----- 1.665 ----- 0.955 RESID 8 (H): -1.168 -0.041 ----- -1.077 -2.715 0.464 RESID 9 (L): -0.091 -0.054 ----- 0.849 -0.222 0.386 DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 8 Average Difference: 0.786 +/- 3.083 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 9 Average Difference: -0.001 +/- 0.168 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: 1.002 ppm Count: 8 Average Difference: -0.462 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 7 Average Difference: 0.660 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 8 Average Difference: -0.199 +/- 0.460 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 118.479 -1.269 RESID 2 (N): HA 4.677 4.677 4.692 -0.015 RESID 2 (N): CA 53.638 53.638 53.962 -0.324 RESID 2 (N): CB 38.994 38.994 38.998 -0.004 RESID 2 (N): H 8.651 8.651 8.349 0.302 RESID 3 (H): N 116.338 116.338 114.894 1.444 RESID 3 (H): HA 4.744 4.744 4.664 0.080 RESID 3 (H): CA 56.023 56.023 55.899 0.124 RESID 3 (H): CB 27.771 27.771 30.078 -2.307 RESID 3 (H): H 8.572 8.572 7.876 0.696 RESID 4 (W): N 120.903 120.903 129.136 -8.233 RESID 4 (W): HA 4.424 4.424 4.684 -0.260 RESID 4 (W): CA 59.589 59.589 58.136 1.453 RESID 4 (W): CB 30.326 30.326 30.220 0.106 RESID 4 (W): H 8.243 8.243 8.978 -0.735 RESID 5 (A): N 123.802 123.802 124.597 -0.795 RESID 5 (A): HA 4.146 4.146 4.237 -0.091 RESID 5 (A): CA 53.903 53.903 54.786 -0.883 RESID 5 (A): CB 18.359 18.359 18.189 0.170 RESID 5 (A): H 8.468 8.468 8.707 -0.239 RESID 6 (V): N 118.392 118.392 118.242 0.150 RESID 6 (V): HA 3.753 3.753 3.632 0.121 RESID 6 (V): CA 65.042 65.042 64.958 0.084 RESID 6 (V): CB 31.879 31.879 30.816 1.063 RESID 6 (V): H 8.030 8.030 8.159 -0.129 RESID 7 (G): N 108.913 108.913 105.794 3.119 RESID 7 (G): CA 46.250 46.250 46.075 0.175 RESID 7 (G): H 8.382 8.382 7.726 0.656 RESID 8 (H): N 116.605 116.605 119.515 -2.910 RESID 8 (H): HA 4.402 4.402 4.413 -0.011 RESID 8 (H): CA 55.580 55.580 57.383 -1.803 RESID 8 (H): CB 28.210 28.210 30.605 -2.395 RESID 8 (H): H 7.982 7.982 7.469 0.513 RESID 9 (L): N 119.102 119.102 118.488 0.614 RESID 9 (L): HA 4.269 4.269 4.343 -0.074 RESID 9 (L): CA 56.511 56.511 56.175 0.336 RESID 9 (L): CB 42.422 42.422 43.093 -0.671 RESID 9 (L): H 8.170 8.170 8.323 -0.153 N HA C CA CB H RESID 3 (H): 1.444 0.080 ----- 0.124 -2.307 0.696 RESID 4 (W): -8.233 -0.260 ----- 1.453 0.106 -0.735 RESID 5 (A): -0.795 -0.091 ----- -0.883 0.170 -0.239 RESID 6 (V): 0.150 0.121 ----- 0.084 1.063 -0.129 RESID 7 (G): 3.119 ----- ----- 0.175 ----- 0.656 RESID 8 (H): -2.910 -0.011 ----- -1.803 -2.395 0.513 RESID 9 (L): 0.614 -0.074 ----- 0.336 -0.671 -0.153 DATA CS_STAT_INFO N RMS: 3.367 ppm Count: 8 Average Difference: 0.985 +/- 3.442 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 9 Average Difference: -0.053 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.895 ppm Count: 8 Average Difference: 0.105 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 7 Average Difference: 0.577 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 8 Average Difference: -0.114 +/- 0.508 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 121.986 -4.776 RESID 2 (N): HA 4.677 4.677 4.854 -0.177 RESID 2 (N): CA 53.638 53.638 53.273 0.365 RESID 2 (N): CB 38.994 38.994 38.321 0.673 RESID 2 (N): H 8.651 8.651 8.725 -0.074 RESID 3 (H): N 116.338 116.338 119.943 -3.605 RESID 3 (H): HA 4.744 4.744 4.575 0.169 RESID 3 (H): CA 56.023 56.023 56.012 0.011 RESID 3 (H): CB 27.771 27.771 30.965 -3.194 RESID 3 (H): H 8.572 8.572 8.134 0.438 RESID 4 (W): N 120.903 120.903 127.665 -6.762 RESID 4 (W): HA 4.424 4.424 4.841 -0.417 RESID 4 (W): CA 59.589 59.589 57.775 1.814 RESID 4 (W): CB 30.326 30.326 30.523 -0.197 RESID 4 (W): H 8.243 8.243 8.740 -0.497 RESID 5 (A): N 123.802 123.802 124.769 -0.967 RESID 5 (A): HA 4.146 4.146 4.280 -0.134 RESID 5 (A): CA 53.903 53.903 54.731 -0.828 RESID 5 (A): CB 18.359 18.359 18.335 0.024 RESID 5 (A): H 8.468 8.468 8.767 -0.299 RESID 6 (V): N 118.392 118.392 118.707 -0.315 RESID 6 (V): HA 3.753 3.753 3.590 0.163 RESID 6 (V): CA 65.042 65.042 64.893 0.149 RESID 6 (V): CB 31.879 31.879 31.284 0.595 RESID 6 (V): H 8.030 8.030 8.176 -0.146 RESID 7 (G): N 108.913 108.913 105.710 3.203 RESID 7 (G): CA 46.250 46.250 46.396 -0.146 RESID 7 (G): H 8.382 8.382 7.700 0.682 RESID 8 (H): N 116.605 116.605 119.503 -2.898 RESID 8 (H): HA 4.402 4.402 4.479 -0.077 RESID 8 (H): CA 55.580 55.580 57.320 -1.740 RESID 8 (H): CB 28.210 28.210 30.795 -2.585 RESID 8 (H): H 7.982 7.982 7.547 0.435 RESID 9 (L): N 119.102 119.102 119.517 -0.415 RESID 9 (L): HA 4.269 4.269 4.236 0.033 RESID 9 (L): CA 56.511 56.511 56.315 0.196 RESID 9 (L): CB 42.422 42.422 42.653 -0.231 RESID 9 (L): H 8.170 8.170 8.515 -0.345 N HA C CA CB H RESID 3 (H): -3.605 0.169 ----- 0.011 -3.194 0.438 RESID 4 (W): -6.762 -0.417 ----- 1.814 -0.197 -0.497 RESID 5 (A): -0.967 -0.134 ----- -0.828 0.024 -0.299 RESID 6 (V): -0.315 0.163 ----- 0.149 0.595 -0.146 RESID 7 (G): 3.203 ----- ----- -0.146 ----- 0.682 RESID 8 (H): -2.898 -0.077 ----- -1.740 -2.585 0.435 RESID 9 (L): -0.415 0.033 ----- 0.196 -0.231 -0.345 DATA CS_STAT_INFO N RMS: 3.560 ppm Count: 8 Average Difference: 2.067 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 9 Average Difference: -0.046 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.950 ppm Count: 8 Average Difference: 0.023 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.594 ppm Count: 7 Average Difference: 0.702 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 8 Average Difference: -0.024 +/- 0.435 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 119.377 -2.167 RESID 2 (N): HA 4.677 4.677 4.859 -0.182 RESID 2 (N): CA 53.638 53.638 52.995 0.643 RESID 2 (N): CB 38.994 38.994 37.845 1.149 RESID 2 (N): H 8.651 8.651 8.497 0.154 RESID 3 (H): N 116.338 116.338 120.586 -4.248 RESID 3 (H): HA 4.744 4.744 4.771 -0.027 RESID 3 (H): CA 56.023 56.023 56.020 0.003 RESID 3 (H): CB 27.771 27.771 30.317 -2.546 RESID 3 (H): H 8.572 8.572 8.111 0.461 RESID 4 (W): N 120.903 120.903 125.636 -4.733 RESID 4 (W): HA 4.424 4.424 4.843 -0.419 RESID 4 (W): CA 59.589 59.589 57.862 1.727 RESID 4 (W): CB 30.326 30.326 30.395 -0.069 RESID 4 (W): H 8.243 8.243 8.538 -0.295 RESID 5 (A): N 123.802 123.802 124.350 -0.548 RESID 5 (A): HA 4.146 4.146 4.437 -0.291 RESID 5 (A): CA 53.903 53.903 54.569 -0.666 RESID 5 (A): CB 18.359 18.359 18.208 0.151 RESID 5 (A): H 8.468 8.468 8.837 -0.369 RESID 6 (V): N 118.392 118.392 118.647 -0.255 RESID 6 (V): HA 3.753 3.753 3.878 -0.125 RESID 6 (V): CA 65.042 65.042 64.804 0.238 RESID 6 (V): CB 31.879 31.879 31.843 0.036 RESID 6 (V): H 8.030 8.030 8.221 -0.191 RESID 7 (G): N 108.913 108.913 106.172 2.741 RESID 7 (G): CA 46.250 46.250 46.174 0.076 RESID 7 (G): H 8.382 8.382 7.889 0.493 RESID 8 (H): N 116.605 116.605 120.473 -3.868 RESID 8 (H): HA 4.402 4.402 4.518 -0.116 RESID 8 (H): CA 55.580 55.580 57.499 -1.919 RESID 8 (H): CB 28.210 28.210 30.623 -2.413 RESID 8 (H): H 7.982 7.982 7.825 0.157 RESID 9 (L): N 119.102 119.102 119.273 -0.171 RESID 9 (L): HA 4.269 4.269 4.069 0.200 RESID 9 (L): CA 56.511 56.511 56.599 -0.088 RESID 9 (L): CB 42.422 42.422 42.564 -0.142 RESID 9 (L): H 8.170 8.170 8.263 -0.093 N HA C CA CB H RESID 3 (H): -4.248 -0.027 ----- 0.003 -2.546 0.461 RESID 4 (W): -4.733 -0.419 ----- 1.727 -0.069 -0.295 RESID 5 (A): -0.548 -0.291 ----- -0.666 0.151 -0.369 RESID 6 (V): -0.255 -0.125 ----- 0.238 0.036 -0.191 RESID 7 (G): 2.741 ----- ----- 0.076 ----- 0.493 RESID 8 (H): -3.868 -0.116 ----- -1.919 -2.413 0.157 RESID 9 (L): -0.171 0.200 ----- -0.088 -0.142 -0.093 DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 8 Average Difference: 1.656 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 9 Average Difference: 0.073 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 8 Average Difference: -0.002 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.398 ppm Count: 7 Average Difference: 0.548 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.311 ppm Count: 8 Average Difference: -0.040 +/- 0.330 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 119.875 -2.665 RESID 2 (N): HA 4.677 4.677 4.925 -0.248 RESID 2 (N): CA 53.638 53.638 53.186 0.452 RESID 2 (N): CB 38.994 38.994 37.779 1.215 RESID 2 (N): H 8.651 8.651 8.580 0.071 RESID 3 (H): N 116.338 116.338 117.935 -1.597 RESID 3 (H): HA 4.744 4.744 4.613 0.131 RESID 3 (H): CA 56.023 56.023 56.133 -0.110 RESID 3 (H): CB 27.771 27.771 30.962 -3.191 RESID 3 (H): H 8.572 8.572 7.779 0.793 RESID 4 (W): N 120.903 120.903 127.464 -6.561 RESID 4 (W): HA 4.424 4.424 4.803 -0.379 RESID 4 (W): CA 59.589 59.589 57.850 1.739 RESID 4 (W): CB 30.326 30.326 30.392 -0.066 RESID 4 (W): H 8.243 8.243 8.674 -0.431 RESID 5 (A): N 123.802 123.802 124.549 -0.747 RESID 5 (A): HA 4.146 4.146 4.216 -0.070 RESID 5 (A): CA 53.903 53.903 54.733 -0.830 RESID 5 (A): CB 18.359 18.359 18.106 0.253 RESID 5 (A): H 8.468 8.468 8.665 -0.197 RESID 6 (V): N 118.392 118.392 118.154 0.238 RESID 6 (V): HA 3.753 3.753 3.662 0.091 RESID 6 (V): CA 65.042 65.042 64.776 0.266 RESID 6 (V): CB 31.879 31.879 30.913 0.966 RESID 6 (V): H 8.030 8.030 8.318 -0.288 RESID 7 (G): N 108.913 108.913 106.041 2.872 RESID 7 (G): CA 46.250 46.250 46.157 0.093 RESID 7 (G): H 8.382 8.382 7.732 0.650 RESID 8 (H): N 116.605 116.605 119.698 -3.093 RESID 8 (H): HA 4.402 4.402 4.423 -0.021 RESID 8 (H): CA 55.580 55.580 57.349 -1.769 RESID 8 (H): CB 28.210 28.210 30.609 -2.399 RESID 8 (H): H 7.982 7.982 7.578 0.404 RESID 9 (L): N 119.102 119.102 119.129 -0.027 RESID 9 (L): HA 4.269 4.269 4.202 0.067 RESID 9 (L): CA 56.511 56.511 56.416 0.095 RESID 9 (L): CB 42.422 42.422 42.671 -0.249 RESID 9 (L): H 8.170 8.170 8.085 0.085 N HA C CA CB H RESID 3 (H): -1.597 0.131 ----- -0.110 -3.191 0.793 RESID 4 (W): -6.561 -0.379 ----- 1.739 -0.066 -0.431 RESID 5 (A): -0.747 -0.070 ----- -0.830 0.253 -0.197 RESID 6 (V): 0.238 0.091 ----- 0.266 0.966 -0.288 RESID 7 (G): 2.872 ----- ----- 0.093 ----- 0.650 RESID 8 (H): -3.093 -0.021 ----- -1.769 -2.399 0.404 RESID 9 (L): -0.027 0.067 ----- 0.095 -0.249 0.085 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 8 Average Difference: 1.447 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 9 Average Difference: -0.036 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.945 ppm Count: 8 Average Difference: 0.008 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.625 ppm Count: 7 Average Difference: 0.496 +/- 1.671 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 8 Average Difference: -0.136 +/- 0.445 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 119.277 -2.067 RESID 2 (N): HA 4.677 4.677 4.561 0.116 RESID 2 (N): CA 53.638 53.638 54.773 -1.135 RESID 2 (N): CB 38.994 38.994 37.824 1.170 RESID 2 (N): H 8.651 8.651 9.204 -0.553 RESID 3 (H): N 116.338 116.338 116.910 -0.572 RESID 3 (H): HA 4.744 4.744 4.561 0.183 RESID 3 (H): CA 56.023 56.023 55.575 0.448 RESID 3 (H): CB 27.771 27.771 30.912 -3.141 RESID 3 (H): H 8.572 8.572 8.097 0.475 RESID 4 (W): N 120.903 120.903 127.534 -6.631 RESID 4 (W): HA 4.424 4.424 4.872 -0.448 RESID 4 (W): CA 59.589 59.589 57.545 2.044 RESID 4 (W): CB 30.326 30.326 30.567 -0.241 RESID 4 (W): H 8.243 8.243 8.676 -0.433 RESID 5 (A): N 123.802 123.802 124.571 -0.769 RESID 5 (A): HA 4.146 4.146 4.174 -0.028 RESID 5 (A): CA 53.903 53.903 54.624 -0.721 RESID 5 (A): CB 18.359 18.359 18.321 0.038 RESID 5 (A): H 8.468 8.468 8.792 -0.324 RESID 6 (V): N 118.392 118.392 118.227 0.165 RESID 6 (V): HA 3.753 3.753 3.711 0.042 RESID 6 (V): CA 65.042 65.042 63.816 1.226 RESID 6 (V): CB 31.879 31.879 31.605 0.274 RESID 6 (V): H 8.030 8.030 8.104 -0.074 RESID 7 (G): N 108.913 108.913 104.581 4.332 RESID 7 (G): CA 46.250 46.250 44.779 1.471 RESID 7 (G): H 8.382 8.382 7.422 0.960 RESID 8 (H): N 116.605 116.605 117.732 -1.127 RESID 8 (H): HA 4.402 4.402 4.460 -0.058 RESID 8 (H): CA 55.580 55.580 56.659 -1.079 RESID 8 (H): CB 28.210 28.210 31.006 -2.796 RESID 8 (H): H 7.982 7.982 7.466 0.516 RESID 9 (L): N 119.102 119.102 119.608 -0.506 RESID 9 (L): HA 4.269 4.269 4.322 -0.053 RESID 9 (L): CA 56.511 56.511 56.020 0.491 RESID 9 (L): CB 42.422 42.422 43.085 -0.663 RESID 9 (L): H 8.170 8.170 7.763 0.406 N HA C CA CB H RESID 3 (H): -0.572 0.183 ----- 0.448 -3.141 0.475 RESID 4 (W): -6.631 -0.448 ----- 2.044 -0.241 -0.433 RESID 5 (A): -0.769 -0.028 ----- -0.721 0.038 -0.324 RESID 6 (V): 0.165 0.042 ----- 1.226 0.274 -0.074 RESID 7 (G): 4.332 ----- ----- 1.471 ----- 0.960 RESID 8 (H): -1.127 -0.058 ----- -1.079 -2.796 0.516 RESID 9 (L): -0.506 -0.053 ----- 0.491 -0.663 0.406 DATA CS_STAT_INFO N RMS: 2.947 ppm Count: 8 Average Difference: 0.897 +/- 3.001 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 9 Average Difference: -0.025 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 8 Average Difference: -0.343 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.675 ppm Count: 7 Average Difference: 0.766 +/- 1.609 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 8 Average Difference: -0.122 +/- 0.543 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 121.119 -3.909 RESID 2 (N): HA 4.677 4.677 4.926 -0.249 RESID 2 (N): CA 53.638 53.638 52.956 0.682 RESID 2 (N): CB 38.994 38.994 38.541 0.453 RESID 2 (N): H 8.651 8.651 8.803 -0.152 RESID 3 (H): N 116.338 116.338 120.882 -4.544 RESID 3 (H): HA 4.744 4.744 4.567 0.177 RESID 3 (H): CA 56.023 56.023 56.500 -0.477 RESID 3 (H): CB 27.771 27.771 30.944 -3.173 RESID 3 (H): H 8.572 8.572 8.286 0.286 RESID 4 (W): N 120.903 120.903 127.238 -6.335 RESID 4 (W): HA 4.424 4.424 4.939 -0.515 RESID 4 (W): CA 59.589 59.589 57.706 1.883 RESID 4 (W): CB 30.326 30.326 30.449 -0.123 RESID 4 (W): H 8.243 8.243 8.604 -0.361 RESID 5 (A): N 123.802 123.802 123.569 0.233 RESID 5 (A): HA 4.146 4.146 4.365 -0.219 RESID 5 (A): CA 53.903 53.903 54.804 -0.901 RESID 5 (A): CB 18.359 18.359 18.440 -0.081 RESID 5 (A): H 8.468 8.468 8.870 -0.402 RESID 6 (V): N 118.392 118.392 119.201 -0.809 RESID 6 (V): HA 3.753 3.753 3.646 0.107 RESID 6 (V): CA 65.042 65.042 64.235 0.807 RESID 6 (V): CB 31.879 31.879 31.332 0.547 RESID 6 (V): H 8.030 8.030 8.196 -0.166 RESID 7 (G): N 108.913 108.913 106.618 2.295 RESID 7 (G): CA 46.250 46.250 46.546 -0.296 RESID 7 (G): H 8.382 8.382 8.025 0.357 RESID 8 (H): N 116.605 116.605 119.785 -3.180 RESID 8 (H): HA 4.402 4.402 4.471 -0.069 RESID 8 (H): CA 55.580 55.580 57.416 -1.836 RESID 8 (H): CB 28.210 28.210 30.525 -2.315 RESID 8 (H): H 7.982 7.982 7.672 0.310 RESID 9 (L): N 119.102 119.102 118.629 0.473 RESID 9 (L): HA 4.269 4.269 4.227 0.042 RESID 9 (L): CA 56.511 56.511 56.135 0.376 RESID 9 (L): CB 42.422 42.422 42.728 -0.306 RESID 9 (L): H 8.170 8.170 7.566 0.604 N HA C CA CB H RESID 3 (H): -4.544 0.177 ----- -0.477 -3.173 0.286 RESID 4 (W): -6.335 -0.515 ----- 1.883 -0.123 -0.361 RESID 5 (A): 0.233 -0.219 ----- -0.901 -0.081 -0.402 RESID 6 (V): -0.809 0.107 ----- 0.807 0.547 -0.166 RESID 7 (G): 2.295 ----- ----- -0.296 ----- 0.357 RESID 8 (H): -3.180 -0.069 ----- -1.836 -2.315 0.310 RESID 9 (L): 0.473 0.042 ----- 0.376 -0.306 0.604 DATA CS_STAT_INFO N RMS: 3.398 ppm Count: 8 Average Difference: 1.972 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 9 Average Difference: -0.019 +/- 0.324 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: 1.078 ppm Count: 8 Average Difference: -0.030 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.514 ppm Count: 7 Average Difference: 0.714 +/- 1.442 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 8 Average Difference: -0.060 +/- 0.375 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 119.006 -1.796 RESID 2 (N): HA 4.677 4.677 4.860 -0.183 RESID 2 (N): CA 53.638 53.638 53.862 -0.224 RESID 2 (N): CB 38.994 38.994 38.950 0.044 RESID 2 (N): H 8.651 8.651 9.075 -0.424 RESID 3 (H): N 116.338 116.338 116.223 0.115 RESID 3 (H): HA 4.744 4.744 4.672 0.072 RESID 3 (H): CA 56.023 56.023 55.598 0.425 RESID 3 (H): CB 27.771 27.771 30.799 -3.028 RESID 3 (H): H 8.572 8.572 8.269 0.303 RESID 4 (W): N 120.903 120.903 128.029 -7.126 RESID 4 (W): HA 4.424 4.424 4.728 -0.304 RESID 4 (W): CA 59.589 59.589 57.960 1.629 RESID 4 (W): CB 30.326 30.326 30.024 0.302 RESID 4 (W): H 8.243 8.243 8.564 -0.321 RESID 5 (A): N 123.802 123.802 124.650 -0.848 RESID 5 (A): HA 4.146 4.146 4.182 -0.036 RESID 5 (A): CA 53.903 53.903 54.699 -0.796 RESID 5 (A): CB 18.359 18.359 18.261 0.098 RESID 5 (A): H 8.468 8.468 8.774 -0.306 RESID 6 (V): N 118.392 118.392 117.844 0.548 RESID 6 (V): HA 3.753 3.753 3.662 0.091 RESID 6 (V): CA 65.042 65.042 64.382 0.660 RESID 6 (V): CB 31.879 31.879 31.467 0.412 RESID 6 (V): H 8.030 8.030 8.146 -0.116 RESID 7 (G): N 108.913 108.913 106.126 2.787 RESID 7 (G): CA 46.250 46.250 46.230 0.021 RESID 7 (G): H 8.382 8.382 7.795 0.587 RESID 8 (H): N 116.605 116.605 119.618 -3.013 RESID 8 (H): HA 4.402 4.402 4.296 0.106 RESID 8 (H): CA 55.580 55.580 57.604 -2.024 RESID 8 (H): CB 28.210 28.210 30.296 -2.086 RESID 8 (H): H 7.982 7.982 7.353 0.629 RESID 9 (L): N 119.102 119.102 118.805 0.297 RESID 9 (L): HA 4.269 4.269 4.221 0.048 RESID 9 (L): CA 56.511 56.511 55.943 0.568 RESID 9 (L): CB 42.422 42.422 42.829 -0.407 RESID 9 (L): H 8.170 8.170 7.666 0.504 N HA C CA CB H RESID 3 (H): 0.115 0.072 ----- 0.425 -3.028 0.303 RESID 4 (W): -7.126 -0.304 ----- 1.629 0.302 -0.321 RESID 5 (A): -0.848 -0.036 ----- -0.796 0.098 -0.306 RESID 6 (V): 0.548 0.091 ----- 0.660 0.412 -0.116 RESID 7 (G): 2.787 ----- ----- 0.021 ----- 0.587 RESID 8 (H): -3.013 0.106 ----- -2.024 -2.086 0.629 RESID 9 (L): 0.297 0.048 ----- 0.568 -0.407 0.504 DATA CS_STAT_INFO N RMS: 2.999 ppm Count: 8 Average Difference: 1.130 +/- 2.970 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 9 Average Difference: -0.066 +/- 0.236 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: 1.023 ppm Count: 8 Average Difference: -0.032 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 7 Average Difference: 0.666 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 8 Average Difference: -0.107 +/- 0.444 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 119.015 -1.805 RESID 2 (N): HA 4.677 4.677 5.020 -0.343 RESID 2 (N): CA 53.638 53.638 52.980 0.658 RESID 2 (N): CB 38.994 38.994 39.268 -0.274 RESID 2 (N): H 8.651 8.651 9.071 -0.420 RESID 3 (H): N 116.338 116.338 118.597 -2.259 RESID 3 (H): HA 4.744 4.744 4.589 0.155 RESID 3 (H): CA 56.023 56.023 56.041 -0.018 RESID 3 (H): CB 27.771 27.771 31.089 -3.318 RESID 3 (H): H 8.572 8.572 8.030 0.542 RESID 4 (W): N 120.903 120.903 127.562 -6.659 RESID 4 (W): HA 4.424 4.424 4.849 -0.425 RESID 4 (W): CA 59.589 59.589 57.667 1.922 RESID 4 (W): CB 30.326 30.326 30.486 -0.160 RESID 4 (W): H 8.243 8.243 8.738 -0.495 RESID 5 (A): N 123.802 123.802 123.975 -0.173 RESID 5 (A): HA 4.146 4.146 4.314 -0.168 RESID 5 (A): CA 53.903 53.903 54.691 -0.788 RESID 5 (A): CB 18.359 18.359 18.238 0.121 RESID 5 (A): H 8.468 8.468 8.757 -0.289 RESID 6 (V): N 118.392 118.392 118.368 0.024 RESID 6 (V): HA 3.753 3.753 3.670 0.083 RESID 6 (V): CA 65.042 65.042 64.256 0.786 RESID 6 (V): CB 31.879 31.879 30.951 0.928 RESID 6 (V): H 8.030 8.030 8.017 0.013 RESID 7 (G): N 108.913 108.913 104.585 4.328 RESID 7 (G): CA 46.250 46.250 45.234 1.016 RESID 7 (G): H 8.382 8.382 7.589 0.793 RESID 8 (H): N 116.605 116.605 119.289 -2.684 RESID 8 (H): HA 4.402 4.402 4.604 -0.202 RESID 8 (H): CA 55.580 55.580 56.591 -1.011 RESID 8 (H): CB 28.210 28.210 31.182 -2.972 RESID 8 (H): H 7.982 7.982 7.763 0.219 RESID 9 (L): N 119.102 119.102 119.542 -0.440 RESID 9 (L): HA 4.269 4.269 4.218 0.051 RESID 9 (L): CA 56.511 56.511 55.975 0.536 RESID 9 (L): CB 42.422 42.422 42.589 -0.167 RESID 9 (L): H 8.170 8.170 7.776 0.394 N HA C CA CB H RESID 3 (H): -2.259 0.155 ----- -0.018 -3.318 0.542 RESID 4 (W): -6.659 -0.425 ----- 1.922 -0.160 -0.495 RESID 5 (A): -0.173 -0.168 ----- -0.788 0.121 -0.289 RESID 6 (V): 0.024 0.083 ----- 0.786 0.928 0.013 RESID 7 (G): 4.328 ----- ----- 1.016 ----- 0.793 RESID 8 (H): -2.684 -0.202 ----- -1.011 -2.972 0.219 RESID 9 (L): -0.440 0.051 ----- 0.536 -0.167 0.394 DATA CS_STAT_INFO N RMS: 3.140 ppm Count: 8 Average Difference: 1.208 +/- 3.098 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 9 Average Difference: 0.046 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 8 Average Difference: -0.388 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.726 ppm Count: 7 Average Difference: 0.834 +/- 1.631 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 8 Average Difference: -0.095 +/- 0.472 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 119.642 -2.432 RESID 2 (N): HA 4.677 4.677 4.788 -0.111 RESID 2 (N): CA 53.638 53.638 53.105 0.533 RESID 2 (N): CB 38.994 38.994 37.748 1.246 RESID 2 (N): H 8.651 8.651 8.472 0.179 RESID 3 (H): N 116.338 116.338 121.280 -4.942 RESID 3 (H): HA 4.744 4.744 4.763 -0.019 RESID 3 (H): CA 56.023 56.023 55.920 0.103 RESID 3 (H): CB 27.771 27.771 30.227 -2.456 RESID 3 (H): H 8.572 8.572 8.173 0.399 RESID 4 (W): N 120.903 120.903 125.508 -4.605 RESID 4 (W): HA 4.424 4.424 4.829 -0.405 RESID 4 (W): CA 59.589 59.589 57.926 1.663 RESID 4 (W): CB 30.326 30.326 30.378 -0.052 RESID 4 (W): H 8.243 8.243 8.556 -0.313 RESID 5 (A): N 123.802 123.802 123.601 0.201 RESID 5 (A): HA 4.146 4.146 4.417 -0.271 RESID 5 (A): CA 53.903 53.903 54.544 -0.641 RESID 5 (A): CB 18.359 18.359 18.090 0.269 RESID 5 (A): H 8.468 8.468 8.819 -0.351 RESID 6 (V): N 118.392 118.392 118.460 -0.068 RESID 6 (V): HA 3.753 3.753 3.944 -0.191 RESID 6 (V): CA 65.042 65.042 64.866 0.176 RESID 6 (V): CB 31.879 31.879 31.602 0.277 RESID 6 (V): H 8.030 8.030 8.178 -0.148 RESID 7 (G): N 108.913 108.913 104.957 3.956 RESID 7 (G): CA 46.250 46.250 45.279 0.971 RESID 7 (G): H 8.382 8.382 7.859 0.523 RESID 8 (H): N 116.605 116.605 119.247 -2.642 RESID 8 (H): HA 4.402 4.402 4.718 -0.316 RESID 8 (H): CA 55.580 55.580 56.765 -1.185 RESID 8 (H): CB 28.210 28.210 31.327 -3.117 RESID 8 (H): H 7.982 7.982 8.088 -0.106 RESID 9 (L): N 119.102 119.102 119.054 0.048 RESID 9 (L): HA 4.269 4.269 4.345 -0.076 RESID 9 (L): CA 56.511 56.511 55.834 0.677 RESID 9 (L): CB 42.422 42.422 42.809 -0.387 RESID 9 (L): H 8.170 8.170 7.812 0.358 N HA C CA CB H RESID 3 (H): -4.942 -0.019 ----- 0.103 -2.456 0.399 RESID 4 (W): -4.605 -0.405 ----- 1.663 -0.052 -0.313 RESID 5 (A): 0.201 -0.271 ----- -0.641 0.269 -0.351 RESID 6 (V): -0.068 -0.191 ----- 0.176 0.277 -0.148 RESID 7 (G): 3.956 ----- ----- 0.971 ----- 0.523 RESID 8 (H): -2.642 -0.316 ----- -1.185 -3.117 -0.106 RESID 9 (L): 0.048 -0.076 ----- 0.677 -0.387 0.358 DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 8 Average Difference: 1.311 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 9 Average Difference: 0.132 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 8 Average Difference: -0.287 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.586 ppm Count: 7 Average Difference: 0.603 +/- 1.584 ppm DATA CS_STAT_INFO HN RMS: 0.326 ppm Count: 8 Average Difference: -0.068 +/- 0.341 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 121.625 -4.415 RESID 2 (N): HA 4.677 4.677 4.874 -0.197 RESID 2 (N): CA 53.638 53.638 53.557 0.081 RESID 2 (N): CB 38.994 38.994 37.651 1.343 RESID 2 (N): H 8.651 8.651 8.582 0.069 RESID 3 (H): N 116.338 116.338 117.483 -1.145 RESID 3 (H): HA 4.744 4.744 4.612 0.132 RESID 3 (H): CA 56.023 56.023 55.946 0.077 RESID 3 (H): CB 27.771 27.771 30.945 -3.174 RESID 3 (H): H 8.572 8.572 8.004 0.568 RESID 4 (W): N 120.903 120.903 128.235 -7.332 RESID 4 (W): HA 4.424 4.424 4.735 -0.311 RESID 4 (W): CA 59.589 59.589 58.101 1.488 RESID 4 (W): CB 30.326 30.326 29.971 0.354 RESID 4 (W): H 8.243 8.243 8.601 -0.358 RESID 5 (A): N 123.802 123.802 124.346 -0.544 RESID 5 (A): HA 4.146 4.146 4.179 -0.033 RESID 5 (A): CA 53.903 53.903 54.751 -0.848 RESID 5 (A): CB 18.359 18.359 18.163 0.196 RESID 5 (A): H 8.468 8.468 8.798 -0.330 RESID 6 (V): N 118.392 118.392 118.063 0.329 RESID 6 (V): HA 3.753 3.753 3.735 0.018 RESID 6 (V): CA 65.042 65.042 63.852 1.190 RESID 6 (V): CB 31.879 31.879 31.791 0.088 RESID 6 (V): H 8.030 8.030 8.154 -0.124 RESID 7 (G): N 108.913 108.913 104.565 4.348 RESID 7 (G): CA 46.250 46.250 44.695 1.555 RESID 7 (G): H 8.382 8.382 7.574 0.808 RESID 8 (H): N 116.605 116.605 117.708 -1.103 RESID 8 (H): HA 4.402 4.402 4.481 -0.079 RESID 8 (H): CA 55.580 55.580 56.830 -1.250 RESID 8 (H): CB 28.210 28.210 31.154 -2.944 RESID 8 (H): H 7.982 7.982 7.506 0.476 RESID 9 (L): N 119.102 119.102 119.683 -0.581 RESID 9 (L): HA 4.269 4.269 4.396 -0.127 RESID 9 (L): CA 56.511 56.511 56.038 0.473 RESID 9 (L): CB 42.422 42.422 43.059 -0.637 RESID 9 (L): H 8.170 8.170 7.820 0.350 N HA C CA CB H RESID 3 (H): -1.145 0.132 ----- 0.077 -3.174 0.568 RESID 4 (W): -7.332 -0.311 ----- 1.488 0.354 -0.358 RESID 5 (A): -0.544 -0.033 ----- -0.848 0.196 -0.330 RESID 6 (V): 0.329 0.018 ----- 1.190 0.088 -0.124 RESID 7 (G): 4.348 ----- ----- 1.555 ----- 0.808 RESID 8 (H): -1.103 -0.079 ----- -1.250 -2.944 0.476 RESID 9 (L): -0.581 -0.127 ----- 0.473 -0.637 0.350 DATA CS_STAT_INFO N RMS: 3.454 ppm Count: 8 Average Difference: 1.305 +/- 3.418 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 9 Average Difference: 0.016 +/- 0.190 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: 1.035 ppm Count: 8 Average Difference: -0.346 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.737 ppm Count: 7 Average Difference: 0.682 +/- 1.726 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 8 Average Difference: -0.182 +/- 0.434 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 118.511 -1.301 RESID 2 (N): HA 4.677 4.677 4.742 -0.065 RESID 2 (N): CA 53.638 53.638 52.789 0.848 RESID 2 (N): CB 38.994 38.994 39.196 -0.202 RESID 2 (N): H 8.651 8.651 8.578 0.073 RESID 3 (H): N 116.338 116.338 119.143 -2.805 RESID 3 (H): HA 4.744 4.744 4.732 0.012 RESID 3 (H): CA 56.023 56.023 55.812 0.211 RESID 3 (H): CB 27.771 27.771 30.232 -2.461 RESID 3 (H): H 8.572 8.572 8.124 0.448 RESID 4 (W): N 120.903 120.903 125.579 -4.676 RESID 4 (W): HA 4.424 4.424 4.840 -0.416 RESID 4 (W): CA 59.589 59.589 57.909 1.680 RESID 4 (W): CB 30.326 30.326 30.402 -0.076 RESID 4 (W): H 8.243 8.243 8.498 -0.255 RESID 5 (A): N 123.802 123.802 124.252 -0.450 RESID 5 (A): HA 4.146 4.146 4.409 -0.263 RESID 5 (A): CA 53.903 53.903 54.578 -0.675 RESID 5 (A): CB 18.359 18.359 18.205 0.154 RESID 5 (A): H 8.468 8.468 8.821 -0.353 RESID 6 (V): N 118.392 118.392 118.414 -0.022 RESID 6 (V): HA 3.753 3.753 3.883 -0.130 RESID 6 (V): CA 65.042 65.042 64.816 0.227 RESID 6 (V): CB 31.879 31.879 31.804 0.075 RESID 6 (V): H 8.030 8.030 8.203 -0.173 RESID 7 (G): N 108.913 108.913 106.131 2.782 RESID 7 (G): CA 46.250 46.250 46.105 0.145 RESID 7 (G): H 8.382 8.382 7.910 0.472 RESID 8 (H): N 116.605 116.605 119.774 -3.169 RESID 8 (H): HA 4.402 4.402 4.408 -0.006 RESID 8 (H): CA 55.580 55.580 58.464 -2.884 RESID 8 (H): CB 28.210 28.210 30.785 -2.575 RESID 8 (H): H 7.982 7.982 7.727 0.255 RESID 9 (L): N 119.102 119.102 119.002 0.100 RESID 9 (L): HA 4.269 4.269 4.118 0.151 RESID 9 (L): CA 56.511 56.511 56.043 0.468 RESID 9 (L): CB 42.422 42.422 42.364 0.058 RESID 9 (L): H 8.170 8.170 7.988 0.182 N HA C CA CB H RESID 3 (H): -2.805 0.012 ----- 0.211 -2.461 0.448 RESID 4 (W): -4.676 -0.416 ----- 1.680 -0.076 -0.255 RESID 5 (A): -0.450 -0.263 ----- -0.675 0.154 -0.353 RESID 6 (V): -0.022 -0.130 ----- 0.227 0.075 -0.173 RESID 7 (G): 2.782 ----- ----- 0.145 ----- 0.472 RESID 8 (H): -3.169 -0.006 ----- -2.884 -2.575 0.255 RESID 9 (L): 0.100 0.151 ----- 0.468 0.058 0.182 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 8 Average Difference: 1.193 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 9 Average Difference: 0.029 +/- 0.223 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: 1.258 ppm Count: 8 Average Difference: -0.002 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 7 Average Difference: 0.718 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.306 ppm Count: 8 Average Difference: -0.081 +/- 0.315 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 118.940 -1.730 RESID 2 (N): HA 4.677 4.677 4.660 0.017 RESID 2 (N): CA 53.638 53.638 54.064 -0.426 RESID 2 (N): CB 38.994 38.994 39.095 -0.101 RESID 2 (N): H 8.651 8.651 8.638 0.013 RESID 3 (H): N 116.338 116.338 115.063 1.275 RESID 3 (H): HA 4.744 4.744 4.697 0.047 RESID 3 (H): CA 56.023 56.023 55.807 0.215 RESID 3 (H): CB 27.771 27.771 30.358 -2.587 RESID 3 (H): H 8.572 8.572 7.835 0.737 RESID 4 (W): N 120.903 120.903 129.136 -8.233 RESID 4 (W): HA 4.424 4.424 4.682 -0.258 RESID 4 (W): CA 59.589 59.589 58.258 1.331 RESID 4 (W): CB 30.326 30.326 30.127 0.199 RESID 4 (W): H 8.243 8.243 8.874 -0.631 RESID 5 (A): N 123.802 123.802 124.364 -0.562 RESID 5 (A): HA 4.146 4.146 4.183 -0.037 RESID 5 (A): CA 53.903 53.903 54.714 -0.811 RESID 5 (A): CB 18.359 18.359 18.196 0.163 RESID 5 (A): H 8.468 8.468 8.806 -0.338 RESID 6 (V): N 118.392 118.392 118.337 0.055 RESID 6 (V): HA 3.753 3.753 3.674 0.079 RESID 6 (V): CA 65.042 65.042 63.985 1.057 RESID 6 (V): CB 31.879 31.879 31.683 0.196 RESID 6 (V): H 8.030 8.030 8.157 -0.127 RESID 7 (G): N 108.913 108.913 104.448 4.465 RESID 7 (G): CA 46.250 46.250 45.311 0.939 RESID 7 (G): H 8.382 8.382 7.577 0.805 RESID 8 (H): N 116.605 116.605 118.825 -2.220 RESID 8 (H): HA 4.402 4.402 4.534 -0.132 RESID 8 (H): CA 55.580 55.580 56.584 -1.004 RESID 8 (H): CB 28.210 28.210 31.136 -2.926 RESID 8 (H): H 7.982 7.982 7.667 0.315 RESID 9 (L): N 119.102 119.102 119.718 -0.616 RESID 9 (L): HA 4.269 4.269 4.259 0.010 RESID 9 (L): CA 56.511 56.511 55.728 0.783 RESID 9 (L): CB 42.422 42.422 42.512 -0.090 RESID 9 (L): H 8.170 8.170 7.693 0.477 N HA C CA CB H RESID 3 (H): 1.275 0.047 ----- 0.215 -2.587 0.737 RESID 4 (W): -8.233 -0.258 ----- 1.331 0.199 -0.631 RESID 5 (A): -0.562 -0.037 ----- -0.811 0.163 -0.338 RESID 6 (V): 0.055 0.079 ----- 1.057 0.196 -0.127 RESID 7 (G): 4.465 ----- ----- 0.939 ----- 0.805 RESID 8 (H): -2.220 -0.132 ----- -1.004 -2.926 0.315 RESID 9 (L): -0.616 0.010 ----- 0.783 -0.090 0.477 DATA CS_STAT_INFO N RMS: 3.499 ppm Count: 8 Average Difference: 0.946 +/- 3.602 ppm DATA CS_STAT_INFO HA RMS: 0.149 ppm Count: 9 Average Difference: -0.018 +/- 0.157 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.886 ppm Count: 8 Average Difference: -0.261 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 1.482 ppm Count: 7 Average Difference: 0.735 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 8 Average Difference: -0.156 +/- 0.514 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 119.041 -1.831 RESID 2 (N): HA 4.677 4.677 4.916 -0.239 RESID 2 (N): CA 53.638 53.638 53.272 0.366 RESID 2 (N): CB 38.994 38.994 39.072 -0.078 RESID 2 (N): H 8.651 8.651 8.970 -0.319 RESID 3 (H): N 116.338 116.338 117.526 -1.188 RESID 3 (H): HA 4.744 4.744 4.537 0.207 RESID 3 (H): CA 56.023 56.023 55.886 0.137 RESID 3 (H): CB 27.771 27.771 31.005 -3.234 RESID 3 (H): H 8.572 8.572 7.883 0.689 RESID 4 (W): N 120.903 120.903 128.031 -7.128 RESID 4 (W): HA 4.424 4.424 4.847 -0.423 RESID 4 (W): CA 59.589 59.589 57.904 1.685 RESID 4 (W): CB 30.326 30.326 30.382 -0.056 RESID 4 (W): H 8.243 8.243 8.701 -0.458 RESID 5 (A): N 123.802 123.802 124.443 -0.641 RESID 5 (A): HA 4.146 4.146 4.263 -0.117 RESID 5 (A): CA 53.903 53.903 54.677 -0.774 RESID 5 (A): CB 18.359 18.359 18.332 0.027 RESID 5 (A): H 8.468 8.468 8.773 -0.305 RESID 6 (V): N 118.392 118.392 118.144 0.248 RESID 6 (V): HA 3.753 3.753 3.605 0.148 RESID 6 (V): CA 65.042 65.042 64.514 0.528 RESID 6 (V): CB 31.879 31.879 31.251 0.628 RESID 6 (V): H 8.030 8.030 8.070 -0.040 RESID 7 (G): N 108.913 108.913 105.999 2.914 RESID 7 (G): CA 46.250 46.250 46.354 -0.104 RESID 7 (G): H 8.382 8.382 7.720 0.662 RESID 8 (H): N 116.605 116.605 119.656 -3.051 RESID 8 (H): HA 4.402 4.402 4.371 0.031 RESID 8 (H): CA 55.580 55.580 57.498 -1.918 RESID 8 (H): CB 28.210 28.210 30.436 -2.225 RESID 8 (H): H 7.982 7.982 7.447 0.535 RESID 9 (L): N 119.102 119.102 118.972 0.130 RESID 9 (L): HA 4.269 4.269 4.251 0.018 RESID 9 (L): CA 56.511 56.511 56.030 0.481 RESID 9 (L): CB 42.422 42.422 42.719 -0.298 RESID 9 (L): H 8.170 8.170 7.766 0.404 N HA C CA CB H RESID 3 (H): -1.188 0.207 ----- 0.137 -3.234 0.689 RESID 4 (W): -7.128 -0.423 ----- 1.685 -0.056 -0.458 RESID 5 (A): -0.641 -0.117 ----- -0.774 0.027 -0.305 RESID 6 (V): 0.248 0.148 ----- 0.528 0.628 -0.040 RESID 7 (G): 2.914 ----- ----- -0.104 ----- 0.662 RESID 8 (H): -3.051 0.031 ----- -1.918 -2.225 0.535 RESID 9 (L): 0.130 0.018 ----- 0.481 -0.298 0.404 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 8 Average Difference: 1.318 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 9 Average Difference: -0.048 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 8 Average Difference: -0.050 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.507 ppm Count: 7 Average Difference: 0.748 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 8 Average Difference: -0.146 +/- 0.478 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 117.167 0.043 RESID 2 (N): HA 4.677 4.677 4.609 0.068 RESID 2 (N): CA 53.638 53.638 54.360 -0.722 RESID 2 (N): CB 38.994 38.994 39.284 -0.290 RESID 2 (N): H 8.651 8.651 8.526 0.125 RESID 3 (H): N 116.338 116.338 116.265 0.073 RESID 3 (H): HA 4.744 4.744 4.659 0.085 RESID 3 (H): CA 56.023 56.023 55.831 0.192 RESID 3 (H): CB 27.771 27.771 30.331 -2.560 RESID 3 (H): H 8.572 8.572 7.809 0.763 RESID 4 (W): N 120.903 120.903 128.470 -7.567 RESID 4 (W): HA 4.424 4.424 4.605 -0.181 RESID 4 (W): CA 59.589 59.589 58.912 0.677 RESID 4 (W): CB 30.326 30.326 30.370 -0.044 RESID 4 (W): H 8.243 8.243 9.018 -0.775 RESID 5 (A): N 123.802 123.802 124.310 -0.508 RESID 5 (A): HA 4.146 4.146 4.223 -0.077 RESID 5 (A): CA 53.903 53.903 54.755 -0.852 RESID 5 (A): CB 18.359 18.359 18.173 0.186 RESID 5 (A): H 8.468 8.468 8.775 -0.307 RESID 6 (V): N 118.392 118.392 118.223 0.169 RESID 6 (V): HA 3.753 3.753 3.593 0.160 RESID 6 (V): CA 65.042 65.042 64.745 0.297 RESID 6 (V): CB 31.879 31.879 31.380 0.499 RESID 6 (V): H 8.030 8.030 8.113 -0.083 RESID 7 (G): N 108.913 108.913 106.428 2.485 RESID 7 (G): CA 46.250 46.250 46.373 -0.123 RESID 7 (G): H 8.382 8.382 7.721 0.661 RESID 8 (H): N 116.605 116.605 119.459 -2.854 RESID 8 (H): HA 4.402 4.402 4.339 0.063 RESID 8 (H): CA 55.580 55.580 57.530 -1.950 RESID 8 (H): CB 28.210 28.210 30.213 -2.003 RESID 8 (H): H 7.982 7.982 7.268 0.714 RESID 9 (L): N 119.102 119.102 118.755 0.347 RESID 9 (L): HA 4.269 4.269 4.336 -0.067 RESID 9 (L): CA 56.511 56.511 56.003 0.508 RESID 9 (L): CB 42.422 42.422 43.093 -0.671 RESID 9 (L): H 8.170 8.170 7.937 0.233 N HA C CA CB H RESID 3 (H): 0.073 0.085 ----- 0.192 -2.560 0.763 RESID 4 (W): -7.567 -0.181 ----- 0.677 -0.044 -0.775 RESID 5 (A): -0.508 -0.077 ----- -0.852 0.186 -0.307 RESID 6 (V): 0.169 0.160 ----- 0.297 0.499 -0.083 RESID 7 (G): 2.485 ----- ----- -0.123 ----- 0.661 RESID 8 (H): -2.854 0.063 ----- -1.950 -2.003 0.714 RESID 9 (L): 0.347 -0.067 ----- 0.508 -0.671 0.233 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 8 Average Difference: 0.976 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 9 Average Difference: -0.102 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 8 Average Difference: 0.247 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 7 Average Difference: 0.698 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 8 Average Difference: -0.166 +/- 0.545 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 118.105 -0.895 RESID 2 (N): HA 4.677 4.677 4.724 -0.047 RESID 2 (N): CA 53.638 53.638 53.916 -0.278 RESID 2 (N): CB 38.994 38.994 39.006 -0.012 RESID 2 (N): H 8.651 8.651 8.331 0.320 RESID 3 (H): N 116.338 116.338 115.625 0.713 RESID 3 (H): HA 4.744 4.744 4.716 0.028 RESID 3 (H): CA 56.023 56.023 55.841 0.182 RESID 3 (H): CB 27.771 27.771 30.255 -2.484 RESID 3 (H): H 8.572 8.572 7.945 0.627 RESID 4 (W): N 120.903 120.903 129.128 -8.225 RESID 4 (W): HA 4.424 4.424 4.701 -0.277 RESID 4 (W): CA 59.589 59.589 58.175 1.414 RESID 4 (W): CB 30.326 30.326 30.096 0.230 RESID 4 (W): H 8.243 8.243 8.799 -0.556 RESID 5 (A): N 123.802 123.802 124.227 -0.425 RESID 5 (A): HA 4.146 4.146 4.270 -0.124 RESID 5 (A): CA 53.903 53.903 54.662 -0.759 RESID 5 (A): CB 18.359 18.359 18.270 0.089 RESID 5 (A): H 8.468 8.468 8.889 -0.421 RESID 6 (V): N 118.392 118.392 118.302 0.090 RESID 6 (V): HA 3.753 3.753 3.601 0.152 RESID 6 (V): CA 65.042 65.042 63.847 1.195 RESID 6 (V): CB 31.879 31.879 31.574 0.305 RESID 6 (V): H 8.030 8.030 8.080 -0.050 RESID 7 (G): N 108.913 108.913 104.587 4.326 RESID 7 (G): CA 46.250 46.250 45.322 0.928 RESID 7 (G): H 8.382 8.382 7.434 0.948 RESID 8 (H): N 116.605 116.605 118.947 -2.342 RESID 8 (H): HA 4.402 4.402 4.639 -0.237 RESID 8 (H): CA 55.580 55.580 56.658 -1.078 RESID 8 (H): CB 28.210 28.210 31.247 -3.037 RESID 8 (H): H 7.982 7.982 7.886 0.096 RESID 9 (L): N 119.102 119.102 119.739 -0.637 RESID 9 (L): HA 4.269 4.269 4.256 0.013 RESID 9 (L): CA 56.511 56.511 55.767 0.744 RESID 9 (L): CB 42.422 42.422 42.542 -0.120 RESID 9 (L): H 8.170 8.170 7.736 0.434 N HA C CA CB H RESID 3 (H): 0.713 0.028 ----- 0.182 -2.484 0.627 RESID 4 (W): -8.225 -0.277 ----- 1.414 0.230 -0.556 RESID 5 (A): -0.425 -0.124 ----- -0.759 0.089 -0.421 RESID 6 (V): 0.090 0.152 ----- 1.195 0.305 -0.050 RESID 7 (G): 4.326 ----- ----- 0.928 ----- 0.948 RESID 8 (H): -2.342 -0.237 ----- -1.078 -3.037 0.096 RESID 9 (L): -0.637 0.013 ----- 0.744 -0.120 0.434 DATA CS_STAT_INFO N RMS: 3.423 ppm Count: 8 Average Difference: 0.924 +/- 3.524 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 9 Average Difference: 0.007 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 8 Average Difference: -0.294 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 1.491 ppm Count: 7 Average Difference: 0.718 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 8 Average Difference: -0.175 +/- 0.512 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 120.164 -2.954 RESID 2 (N): HA 4.677 4.677 4.904 -0.227 RESID 2 (N): CA 53.638 53.638 52.992 0.646 RESID 2 (N): CB 38.994 38.994 38.094 0.900 RESID 2 (N): H 8.651 8.651 8.709 -0.058 RESID 3 (H): N 116.338 116.338 118.450 -2.112 RESID 3 (H): HA 4.744 4.744 4.630 0.114 RESID 3 (H): CA 56.023 56.023 56.149 -0.126 RESID 3 (H): CB 27.771 27.771 31.099 -3.328 RESID 3 (H): H 8.572 8.572 7.995 0.577 RESID 4 (W): N 120.903 120.903 126.116 -5.213 RESID 4 (W): HA 4.424 4.424 4.923 -0.499 RESID 4 (W): CA 59.589 59.589 57.858 1.731 RESID 4 (W): CB 30.326 30.326 30.577 -0.251 RESID 4 (W): H 8.243 8.243 8.316 -0.073 RESID 5 (A): N 123.802 123.802 124.490 -0.688 RESID 5 (A): HA 4.146 4.146 4.421 -0.275 RESID 5 (A): CA 53.903 53.903 54.577 -0.674 RESID 5 (A): CB 18.359 18.359 18.237 0.122 RESID 5 (A): H 8.468 8.468 8.824 -0.356 RESID 6 (V): N 118.392 118.392 118.639 -0.247 RESID 6 (V): HA 3.753 3.753 3.861 -0.108 RESID 6 (V): CA 65.042 65.042 64.901 0.141 RESID 6 (V): CB 31.879 31.879 31.840 0.039 RESID 6 (V): H 8.030 8.030 8.205 -0.175 RESID 7 (G): N 108.913 108.913 106.269 2.644 RESID 7 (G): CA 46.250 46.250 46.264 -0.014 RESID 7 (G): H 8.382 8.382 7.998 0.384 RESID 8 (H): N 116.605 116.605 120.334 -3.729 RESID 8 (H): HA 4.402 4.402 4.481 -0.079 RESID 8 (H): CA 55.580 55.580 57.661 -2.082 RESID 8 (H): CB 28.210 28.210 30.443 -2.233 RESID 8 (H): H 7.982 7.982 7.770 0.212 RESID 9 (L): N 119.102 119.102 118.123 0.979 RESID 9 (L): HA 4.269 4.269 4.262 0.007 RESID 9 (L): CA 56.511 56.511 55.972 0.539 RESID 9 (L): CB 42.422 42.422 42.771 -0.349 RESID 9 (L): H 8.170 8.170 8.121 0.049 N HA C CA CB H RESID 3 (H): -2.112 0.114 ----- -0.126 -3.328 0.577 RESID 4 (W): -5.213 -0.499 ----- 1.731 -0.251 -0.073 RESID 5 (A): -0.688 -0.275 ----- -0.674 0.122 -0.356 RESID 6 (V): -0.247 -0.108 ----- 0.141 0.039 -0.175 RESID 7 (G): 2.644 ----- ----- -0.014 ----- 0.384 RESID 8 (H): -3.729 -0.079 ----- -2.082 -2.233 0.212 RESID 9 (L): 0.979 0.007 ----- 0.539 -0.349 0.049 DATA CS_STAT_INFO N RMS: 2.801 ppm Count: 8 Average Difference: 1.415 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 9 Average Difference: 0.070 +/- 0.243 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: 1.032 ppm Count: 8 Average Difference: -0.020 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.562 ppm Count: 7 Average Difference: 0.729 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.295 ppm Count: 8 Average Difference: -0.070 +/- 0.306 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.210 117.210 116.545 0.665 RESID 2 (N): HA 4.677 4.677 4.687 -0.010 RESID 2 (N): CA 53.638 53.638 53.974 -0.336 RESID 2 (N): CB 38.994 38.994 39.101 -0.107 RESID 2 (N): H 8.651 8.651 8.465 0.186 RESID 3 (H): N 116.338 116.338 115.471 0.867 RESID 3 (H): HA 4.744 4.744 4.725 0.019 RESID 3 (H): CA 56.023 56.023 55.781 0.242 RESID 3 (H): CB 27.771 27.771 30.433 -2.662 RESID 3 (H): H 8.572 8.572 7.851 0.721 RESID 4 (W): N 120.903 120.903 129.192 -8.289 RESID 4 (W): HA 4.424 4.424 4.701 -0.277 RESID 4 (W): CA 59.589 59.589 58.155 1.434 RESID 4 (W): CB 30.326 30.326 30.133 0.193 RESID 4 (W): H 8.243 8.243 8.777 -0.534 RESID 5 (A): N 123.802 123.802 124.498 -0.696 RESID 5 (A): HA 4.146 4.146 4.202 -0.056 RESID 5 (A): CA 53.903 53.903 54.759 -0.856 RESID 5 (A): CB 18.359 18.359 18.227 0.133 RESID 5 (A): H 8.468 8.468 8.841 -0.373 RESID 6 (V): N 118.392 118.392 118.008 0.384 RESID 6 (V): HA 3.753 3.753 3.660 0.093 RESID 6 (V): CA 65.042 65.042 63.967 1.075 RESID 6 (V): CB 31.879 31.879 31.677 0.202 RESID 6 (V): H 8.030 8.030 8.191 -0.161 RESID 7 (G): N 108.913 108.913 104.523 4.390 RESID 7 (G): CA 46.250 46.250 45.260 0.990 RESID 7 (G): H 8.382 8.382 7.592 0.790 RESID 8 (H): N 116.605 116.605 118.905 -2.300 RESID 8 (H): HA 4.402 4.402 4.522 -0.120 RESID 8 (H): CA 55.580 55.580 56.644 -1.064 RESID 8 (H): CB 28.210 28.210 31.125 -2.915 RESID 8 (H): H 7.982 7.982 7.639 0.343 RESID 9 (L): N 119.102 119.102 119.739 -0.637 RESID 9 (L): HA 4.269 4.269 4.325 -0.056 RESID 9 (L): CA 56.511 56.511 56.095 0.416 RESID 9 (L): CB 42.422 42.422 43.013 -0.591 RESID 9 (L): H 8.170 8.170 7.790 0.380 N HA C CA CB H RESID 3 (H): 0.867 0.019 ----- 0.242 -2.662 0.721 RESID 4 (W): -8.289 -0.277 ----- 1.434 0.193 -0.534 RESID 5 (A): -0.696 -0.056 ----- -0.856 0.133 -0.373 RESID 6 (V): 0.384 0.093 ----- 1.075 0.202 -0.161 RESID 7 (G): 4.390 ----- ----- 0.990 ----- 0.790 RESID 8 (H): -2.300 -0.120 ----- -1.064 -2.915 0.343 RESID 9 (L): -0.637 -0.056 ----- 0.416 -0.591 0.380 DATA CS_STAT_INFO N RMS: 3.455 ppm Count: 8 Average Difference: 0.702 +/- 3.617 ppm DATA CS_STAT_INFO HA RMS: 0.155 ppm Count: 9 Average Difference: -0.004 +/- 0.165 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.895 ppm Count: 8 Average Difference: -0.238 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.514 ppm Count: 7 Average Difference: 0.821 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 8 Average Difference: -0.169 +/- 0.487 ppm