For BMRB entry 19175: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.956 0.050 RESID 2 (D): CA 51.831 51.831 53.087 -1.256 RESID 2 (D): CB 39.095 39.095 42.802 -3.707 RESID 2 (D): H 7.917 7.917 7.892 0.025 RESID 3 (C): HA 5.420 5.420 5.076 0.344 RESID 3 (C): CA 55.810 55.810 58.152 -2.342 RESID 3 (C): CB 47.083 47.083 28.351 18.732 RESID 3 (C): H 8.877 8.877 8.943 -0.066 RESID 4 (R): HA 4.698 4.698 4.681 0.017 RESID 4 (R): CA 55.074 55.074 55.289 -0.215 RESID 4 (R): CB 32.564 32.564 33.009 -0.445 RESID 4 (R): H 8.714 8.714 9.244 -0.530 RESID 5 (C): HA 5.549 5.549 5.428 0.121 RESID 5 (C): CA 55.553 55.553 57.615 -2.062 RESID 5 (C): CB 48.244 48.244 27.675 20.569 RESID 5 (C): H 9.066 9.066 8.445 0.621 RESID 6 (L): HA 4.720 4.720 5.070 -0.350 RESID 6 (L): CA 54.488 54.488 53.604 0.884 RESID 6 (L): CB 44.523 44.523 45.050 -0.527 RESID 6 (L): H 8.697 8.697 9.169 -0.472 RESID 7 (C): HA 5.544 5.544 5.585 -0.041 RESID 7 (C): CA 55.427 55.427 57.654 -2.227 RESID 7 (C): CB 48.082 48.082 29.728 18.354 RESID 7 (C): H 9.116 9.116 8.513 0.603 RESID 8 (R): HA 4.535 4.535 4.581 -0.046 RESID 8 (R): CA 55.650 55.650 54.487 1.163 RESID 8 (R): CB 32.914 32.914 32.611 0.304 RESID 8 (R): H 8.689 8.689 9.116 -0.427 RESID 9 (R): HA 3.930 3.930 4.046 -0.116 RESID 9 (R): CA 57.038 57.038 56.356 0.682 RESID 9 (R): CB 28.140 28.140 28.542 -0.402 RESID 9 (R): H 9.555 9.555 9.050 0.505 RESID 10 (G): CA 45.384 45.384 44.973 0.411 RESID 10 (G): H 8.683 8.683 8.302 0.381 RESID 11 (V): HA 4.321 4.321 4.260 0.061 RESID 11 (V): CA 61.733 61.733 61.304 0.429 RESID 11 (V): CB 33.527 33.527 33.677 -0.150 RESID 11 (V): H 7.804 7.804 7.702 0.102 RESID 12 (C): HA 5.513 5.513 5.082 0.431 RESID 12 (C): CA 55.335 55.335 58.259 -2.924 RESID 12 (C): CB 48.010 48.010 27.560 20.450 RESID 12 (C): H 9.040 9.040 9.013 0.027 RESID 13 (R): HA 4.704 4.704 4.752 -0.048 RESID 13 (R): CA 55.056 55.056 55.021 0.035 RESID 13 (R): CB 32.441 32.441 33.092 -0.650 RESID 13 (R): H 8.673 8.673 9.286 -0.613 RESID 14 (C): HA 5.568 5.568 4.922 0.646 RESID 14 (C): CA 55.443 55.443 59.215 -3.772 RESID 14 (C): CB 48.220 48.220 25.983 22.237 RESID 14 (C): H 9.104 9.104 8.959 0.145 RESID 15 (I): HA 4.415 4.415 4.620 -0.205 RESID 15 (I): CA 60.372 60.372 59.237 1.135 RESID 15 (I): CB 40.434 40.434 43.145 -2.711 RESID 15 (I): H 8.794 8.794 9.038 -0.244 RESID 16 (C): HA 5.538 5.538 5.437 0.101 RESID 16 (C): CA 55.530 55.530 57.720 -2.190 RESID 16 (C): CB 47.986 47.986 30.432 17.554 RESID 16 (C): H 9.127 9.127 8.642 0.485 RESID 17 (T): HA 4.454 4.454 4.613 -0.159 RESID 17 (T): CA 61.140 61.140 61.965 -0.825 RESID 17 (T): CB 70.290 70.290 72.028 -1.738 RESID 17 (T): H 8.616 8.616 9.244 -0.628 N HA C CA CB H RESID 3 (C): ----- 0.344 ----- -2.342 18.732 -0.066 RESID 4 (R): ----- 0.017 ----- -0.215 -0.445 -0.530 RESID 5 (C): ----- 0.121 ----- -2.062 20.569 0.621 RESID 6 (L): ----- -0.350 ----- 0.884 -0.527 -0.472 RESID 7 (C): ----- -0.041 ----- -2.227 18.354 0.603 RESID 8 (R): ----- -0.046 ----- 1.163 0.304 -0.427 RESID 9 (R): ----- -0.116 ----- 0.682 -0.402 0.505 RESID 10 (G): ----- ----- ----- 0.411 ----- 0.381 RESID 11 (V): ----- 0.061 ----- 0.429 -0.150 0.102 RESID 12 (C): ----- 0.431 ----- -2.924 20.450 0.027 RESID 13 (R): ----- -0.048 ----- 0.035 -0.650 -0.613 RESID 14 (C): ----- 0.646 ----- -3.772 22.237 0.145 RESID 15 (I): ----- -0.205 ----- 1.135 -2.711 -0.244 RESID 16 (C): ----- 0.101 ----- -2.190 17.554 0.485 RESID 17 (T): ----- -0.159 ----- -0.825 -1.738 -0.628 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 17 Average Difference: -0.085 +/- 0.274 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: 1.747 ppm Count: 16 Average Difference: 0.817 +/- 1.594 ppm DATA CS_STAT_INFO CB RMS: 12.535 ppm Count: 15 Average Difference: -7.191 +/- 10.628 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 16 Average Difference: 0.005 +/- 0.442 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.919 0.087 RESID 2 (D): CA 51.831 51.831 53.121 -1.290 RESID 2 (D): CB 39.095 39.095 42.325 -3.230 RESID 2 (D): H 7.917 7.917 8.034 -0.117 RESID 3 (C): HA 5.420 5.420 5.027 0.393 RESID 3 (C): CA 55.810 55.810 58.279 -2.469 RESID 3 (C): CB 47.083 47.083 27.194 19.889 RESID 3 (C): H 8.877 8.877 8.994 -0.117 RESID 4 (R): HA 4.698 4.698 4.781 -0.083 RESID 4 (R): CA 55.074 55.074 55.358 -0.284 RESID 4 (R): CB 32.564 32.564 34.607 -2.043 RESID 4 (R): H 8.714 8.714 9.237 -0.523 RESID 5 (C): HA 5.549 5.549 5.363 0.186 RESID 5 (C): CA 55.553 55.553 57.885 -2.332 RESID 5 (C): CB 48.244 48.244 27.493 20.751 RESID 5 (C): H 9.066 9.066 8.791 0.275 RESID 6 (L): HA 4.720 4.720 4.919 -0.199 RESID 6 (L): CA 54.488 54.488 53.833 0.655 RESID 6 (L): CB 44.523 44.523 46.092 -1.569 RESID 6 (L): H 8.697 8.697 9.287 -0.590 RESID 7 (C): HA 5.544 5.544 5.573 -0.029 RESID 7 (C): CA 55.427 55.427 57.102 -1.675 RESID 7 (C): CB 48.082 48.082 30.686 17.396 RESID 7 (C): H 9.116 9.116 8.631 0.485 RESID 8 (R): HA 4.535 4.535 4.480 0.055 RESID 8 (R): CA 55.650 55.650 55.986 -0.336 RESID 8 (R): CB 32.914 32.914 32.648 0.266 RESID 8 (R): H 8.689 8.689 8.901 -0.212 RESID 9 (R): HA 3.930 3.930 4.081 -0.151 RESID 9 (R): CA 57.038 57.038 57.207 -0.169 RESID 9 (R): CB 28.140 28.140 28.289 -0.149 RESID 9 (R): H 9.555 9.555 9.223 0.332 RESID 10 (G): CA 45.384 45.384 44.879 0.505 RESID 10 (G): H 8.683 8.683 8.165 0.518 RESID 11 (V): HA 4.321 4.321 4.331 -0.010 RESID 11 (V): CA 61.733 61.733 61.195 0.538 RESID 11 (V): CB 33.527 33.527 33.246 0.281 RESID 11 (V): H 7.804 7.804 7.741 0.063 RESID 12 (C): HA 5.513 5.513 5.270 0.243 RESID 12 (C): CA 55.335 55.335 58.080 -2.745 RESID 12 (C): CB 48.010 48.010 28.282 19.728 RESID 12 (C): H 9.040 9.040 8.894 0.146 RESID 13 (R): HA 4.704 4.704 4.877 -0.173 RESID 13 (R): CA 55.056 55.056 54.275 0.781 RESID 13 (R): CB 32.441 32.441 33.025 -0.584 RESID 13 (R): H 8.673 8.673 9.304 -0.631 RESID 14 (C): HA 5.568 5.568 5.232 0.336 RESID 14 (C): CA 55.443 55.443 57.884 -2.441 RESID 14 (C): CB 48.220 48.220 26.971 21.249 RESID 14 (C): H 9.104 9.104 8.833 0.271 RESID 15 (I): HA 4.415 4.415 4.551 -0.136 RESID 15 (I): CA 60.372 60.372 60.070 0.302 RESID 15 (I): CB 40.434 40.434 41.775 -1.341 RESID 15 (I): H 8.794 8.794 9.340 -0.546 RESID 16 (C): HA 5.538 5.538 5.521 0.017 RESID 16 (C): CA 55.530 55.530 57.557 -2.027 RESID 16 (C): CB 47.986 47.986 29.336 18.650 RESID 16 (C): H 9.127 9.127 8.519 0.608 RESID 17 (T): HA 4.454 4.454 4.608 -0.154 RESID 17 (T): CA 61.140 61.140 61.911 -0.771 RESID 17 (T): CB 70.290 70.290 72.022 -1.732 RESID 17 (T): H 8.616 8.616 9.151 -0.535 N HA C CA CB H RESID 3 (C): ----- 0.393 ----- -2.469 19.889 -0.117 RESID 4 (R): ----- -0.083 ----- -0.284 -2.043 -0.523 RESID 5 (C): ----- 0.186 ----- -2.332 20.751 0.275 RESID 6 (L): ----- -0.199 ----- 0.655 -1.569 -0.590 RESID 7 (C): ----- -0.029 ----- -1.675 17.396 0.485 RESID 8 (R): ----- 0.055 ----- -0.336 0.266 -0.212 RESID 9 (R): ----- -0.151 ----- -0.169 -0.149 0.332 RESID 10 (G): ----- ----- ----- 0.505 ----- 0.518 RESID 11 (V): ----- -0.010 ----- 0.538 0.281 0.063 RESID 12 (C): ----- 0.243 ----- -2.745 19.728 0.146 RESID 13 (R): ----- -0.173 ----- 0.781 -0.584 -0.631 RESID 14 (C): ----- 0.336 ----- -2.441 21.249 0.271 RESID 15 (I): ----- -0.136 ----- 0.302 -1.341 -0.546 RESID 16 (C): ----- 0.017 ----- -2.027 18.650 0.608 RESID 17 (T): ----- -0.154 ----- -0.771 -1.732 -0.535 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 17 Average Difference: -0.059 +/- 0.224 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: 1.502 ppm Count: 16 Average Difference: 0.860 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 12.489 ppm Count: 15 Average Difference: -7.171 +/- 10.584 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 16 Average Difference: 0.036 +/- 0.433 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.955 0.051 RESID 2 (D): CA 51.831 51.831 53.028 -1.197 RESID 2 (D): CB 39.095 39.095 43.439 -4.344 RESID 2 (D): H 7.917 7.917 8.062 -0.145 RESID 3 (C): HA 5.420 5.420 4.998 0.422 RESID 3 (C): CA 55.810 55.810 58.529 -2.719 RESID 3 (C): CB 47.083 47.083 27.718 19.365 RESID 3 (C): H 8.877 8.877 8.960 -0.083 RESID 4 (R): HA 4.698 4.698 4.742 -0.044 RESID 4 (R): CA 55.074 55.074 55.602 -0.528 RESID 4 (R): CB 32.564 32.564 34.178 -1.614 RESID 4 (R): H 8.714 8.714 9.247 -0.533 RESID 5 (C): HA 5.549 5.549 5.167 0.382 RESID 5 (C): CA 55.553 55.553 57.993 -2.440 RESID 5 (C): CB 48.244 48.244 27.920 20.324 RESID 5 (C): H 9.066 9.066 8.543 0.523 RESID 6 (L): HA 4.720 4.720 4.738 -0.018 RESID 6 (L): CA 54.488 54.488 54.007 0.481 RESID 6 (L): CB 44.523 44.523 44.106 0.417 RESID 6 (L): H 8.697 8.697 9.284 -0.587 RESID 7 (C): HA 5.544 5.544 5.531 0.013 RESID 7 (C): CA 55.427 55.427 57.403 -1.976 RESID 7 (C): CB 48.082 48.082 28.999 19.083 RESID 7 (C): H 9.116 9.116 8.940 0.176 RESID 8 (R): HA 4.535 4.535 4.612 -0.077 RESID 8 (R): CA 55.650 55.650 55.225 0.425 RESID 8 (R): CB 32.914 32.914 32.288 0.626 RESID 8 (R): H 8.689 8.689 9.230 -0.541 RESID 9 (R): HA 3.930 3.930 4.032 -0.102 RESID 9 (R): CA 57.038 57.038 57.236 -0.198 RESID 9 (R): CB 28.140 28.140 28.611 -0.471 RESID 9 (R): H 9.555 9.555 9.280 0.275 RESID 10 (G): CA 45.384 45.384 44.787 0.597 RESID 10 (G): H 8.683 8.683 8.164 0.519 RESID 11 (V): HA 4.321 4.321 4.349 -0.028 RESID 11 (V): CA 61.733 61.733 60.873 0.860 RESID 11 (V): CB 33.527 33.527 35.048 -1.521 RESID 11 (V): H 7.804 7.804 7.666 0.138 RESID 12 (C): HA 5.513 5.513 5.158 0.355 RESID 12 (C): CA 55.335 55.335 57.964 -2.629 RESID 12 (C): CB 48.010 48.010 27.277 20.733 RESID 12 (C): H 9.040 9.040 8.926 0.114 RESID 13 (R): HA 4.704 4.704 4.854 -0.150 RESID 13 (R): CA 55.056 55.056 54.398 0.658 RESID 13 (R): CB 32.441 32.441 32.243 0.198 RESID 13 (R): H 8.673 8.673 9.154 -0.481 RESID 14 (C): HA 5.568 5.568 5.060 0.508 RESID 14 (C): CA 55.443 55.443 58.217 -2.774 RESID 14 (C): CB 48.220 48.220 26.541 21.679 RESID 14 (C): H 9.104 9.104 8.920 0.184 RESID 15 (I): HA 4.415 4.415 4.559 -0.144 RESID 15 (I): CA 60.372 60.372 59.910 0.462 RESID 15 (I): CB 40.434 40.434 42.400 -1.966 RESID 15 (I): H 8.794 8.794 9.152 -0.358 RESID 16 (C): HA 5.538 5.538 5.508 0.030 RESID 16 (C): CA 55.530 55.530 57.457 -1.927 RESID 16 (C): CB 47.986 47.986 28.803 19.183 RESID 16 (C): H 9.127 9.127 8.669 0.458 RESID 17 (T): HA 4.454 4.454 4.674 -0.220 RESID 17 (T): CA 61.140 61.140 61.483 -0.343 RESID 17 (T): CB 70.290 70.290 70.972 -0.682 RESID 17 (T): H 8.616 8.616 9.145 -0.529 N HA C CA CB H RESID 3 (C): ----- 0.422 ----- -2.719 19.365 -0.083 RESID 4 (R): ----- -0.044 ----- -0.528 -1.614 -0.533 RESID 5 (C): ----- 0.382 ----- -2.440 20.324 0.523 RESID 6 (L): ----- -0.018 ----- 0.481 0.417 -0.587 RESID 7 (C): ----- 0.013 ----- -1.976 19.083 0.176 RESID 8 (R): ----- -0.077 ----- 0.425 0.626 -0.541 RESID 9 (R): ----- -0.102 ----- -0.198 -0.471 0.275 RESID 10 (G): ----- ----- ----- 0.597 ----- 0.519 RESID 11 (V): ----- -0.028 ----- 0.860 -1.521 0.138 RESID 12 (C): ----- 0.355 ----- -2.629 20.733 0.114 RESID 13 (R): ----- -0.150 ----- 0.658 0.198 -0.481 RESID 14 (C): ----- 0.508 ----- -2.774 21.679 0.184 RESID 15 (I): ----- -0.144 ----- 0.462 -1.966 -0.358 RESID 16 (C): ----- 0.030 ----- -1.927 19.183 0.458 RESID 17 (T): ----- -0.220 ----- -0.343 -0.682 -0.529 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 17 Average Difference: -0.090 +/- 0.250 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: 1.573 ppm Count: 16 Average Difference: 0.828 +/- 1.382 ppm DATA CS_STAT_INFO CB RMS: 12.778 ppm Count: 15 Average Difference: -7.401 +/- 10.782 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 16 Average Difference: 0.054 +/- 0.406 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.963 0.043 RESID 2 (D): CA 51.831 51.831 52.855 -1.024 RESID 2 (D): CB 39.095 39.095 42.753 -3.658 RESID 2 (D): H 7.917 7.917 7.984 -0.067 RESID 3 (C): HA 5.420 5.420 5.018 0.402 RESID 3 (C): CA 55.810 55.810 58.386 -2.576 RESID 3 (C): CB 47.083 47.083 27.118 19.965 RESID 3 (C): H 8.877 8.877 9.045 -0.168 RESID 4 (R): HA 4.698 4.698 4.760 -0.062 RESID 4 (R): CA 55.074 55.074 55.539 -0.465 RESID 4 (R): CB 32.564 32.564 34.066 -1.502 RESID 4 (R): H 8.714 8.714 9.180 -0.466 RESID 5 (C): HA 5.549 5.549 5.368 0.181 RESID 5 (C): CA 55.553 55.553 57.805 -2.252 RESID 5 (C): CB 48.244 48.244 27.936 20.308 RESID 5 (C): H 9.066 9.066 8.795 0.271 RESID 6 (L): HA 4.720 4.720 5.046 -0.326 RESID 6 (L): CA 54.488 54.488 53.544 0.944 RESID 6 (L): CB 44.523 44.523 44.417 0.105 RESID 6 (L): H 8.697 8.697 9.083 -0.386 RESID 7 (C): HA 5.544 5.544 5.566 -0.022 RESID 7 (C): CA 55.427 55.427 57.724 -2.297 RESID 7 (C): CB 48.082 48.082 31.405 16.677 RESID 7 (C): H 9.116 9.116 8.587 0.529 RESID 8 (R): HA 4.535 4.535 4.499 0.036 RESID 8 (R): CA 55.650 55.650 56.067 -0.417 RESID 8 (R): CB 32.914 32.914 32.736 0.178 RESID 8 (R): H 8.689 8.689 8.946 -0.257 RESID 9 (R): HA 3.930 3.930 4.047 -0.117 RESID 9 (R): CA 57.038 57.038 57.435 -0.397 RESID 9 (R): CB 28.140 28.140 28.930 -0.790 RESID 9 (R): H 9.555 9.555 9.246 0.309 RESID 10 (G): CA 45.384 45.384 44.979 0.405 RESID 10 (G): H 8.683 8.683 8.130 0.553 RESID 11 (V): HA 4.321 4.321 4.277 0.044 RESID 11 (V): CA 61.733 61.733 62.037 -0.304 RESID 11 (V): CB 33.527 33.527 32.795 0.732 RESID 11 (V): H 7.804 7.804 7.599 0.205 RESID 12 (C): HA 5.513 5.513 5.268 0.245 RESID 12 (C): CA 55.335 55.335 58.139 -2.804 RESID 12 (C): CB 48.010 48.010 27.802 20.208 RESID 12 (C): H 9.040 9.040 8.990 0.050 RESID 13 (R): HA 4.704 4.704 4.743 -0.039 RESID 13 (R): CA 55.056 55.056 54.659 0.397 RESID 13 (R): CB 32.441 32.441 33.525 -1.084 RESID 13 (R): H 8.673 8.673 9.208 -0.535 RESID 14 (C): HA 5.568 5.568 5.017 0.551 RESID 14 (C): CA 55.443 55.443 58.724 -3.281 RESID 14 (C): CB 48.220 48.220 26.997 21.223 RESID 14 (C): H 9.104 9.104 8.904 0.200 RESID 15 (I): HA 4.415 4.415 4.469 -0.054 RESID 15 (I): CA 60.372 60.372 60.172 0.200 RESID 15 (I): CB 40.434 40.434 41.897 -1.463 RESID 15 (I): H 8.794 8.794 9.254 -0.460 RESID 16 (C): HA 5.538 5.538 5.314 0.224 RESID 16 (C): CA 55.530 55.530 58.047 -2.517 RESID 16 (C): CB 47.986 47.986 28.353 19.633 RESID 16 (C): H 9.127 9.127 8.932 0.195 RESID 17 (T): HA 4.454 4.454 4.687 -0.233 RESID 17 (T): CA 61.140 61.140 61.568 -0.428 RESID 17 (T): CB 70.290 70.290 70.973 -0.683 RESID 17 (T): H 8.616 8.616 9.046 -0.430 N HA C CA CB H RESID 3 (C): ----- 0.402 ----- -2.576 19.965 -0.168 RESID 4 (R): ----- -0.062 ----- -0.465 -1.502 -0.466 RESID 5 (C): ----- 0.181 ----- -2.252 20.308 0.271 RESID 6 (L): ----- -0.326 ----- 0.944 0.105 -0.386 RESID 7 (C): ----- -0.022 ----- -2.297 16.677 0.529 RESID 8 (R): ----- 0.036 ----- -0.417 0.178 -0.257 RESID 9 (R): ----- -0.117 ----- -0.397 -0.790 0.309 RESID 10 (G): ----- ----- ----- 0.405 ----- 0.553 RESID 11 (V): ----- 0.044 ----- -0.304 0.732 0.205 RESID 12 (C): ----- 0.245 ----- -2.804 20.208 0.050 RESID 13 (R): ----- -0.039 ----- 0.397 -1.084 -0.535 RESID 14 (C): ----- 0.551 ----- -3.281 21.223 0.200 RESID 15 (I): ----- -0.054 ----- 0.200 -1.463 -0.460 RESID 16 (C): ----- 0.224 ----- -2.517 19.633 0.195 RESID 17 (T): ----- -0.233 ----- -0.428 -0.683 -0.430 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 17 Average Difference: -0.085 +/- 0.250 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: 1.678 ppm Count: 16 Average Difference: 1.051 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 12.527 ppm Count: 15 Average Difference: -7.323 +/- 10.520 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 16 Average Difference: 0.029 +/- 0.366 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.870 0.136 RESID 2 (D): CA 51.831 51.831 53.507 -1.676 RESID 2 (D): CB 39.095 39.095 42.291 -3.196 RESID 2 (D): H 7.917 7.917 8.004 -0.087 RESID 3 (C): HA 5.420 5.420 5.276 0.144 RESID 3 (C): CA 55.810 55.810 57.808 -1.998 RESID 3 (C): CB 47.083 47.083 27.527 19.556 RESID 3 (C): H 8.877 8.877 8.892 -0.015 RESID 4 (R): HA 4.698 4.698 4.889 -0.191 RESID 4 (R): CA 55.074 55.074 54.447 0.627 RESID 4 (R): CB 32.564 32.564 32.483 0.081 RESID 4 (R): H 8.714 8.714 9.249 -0.535 RESID 5 (C): HA 5.549 5.549 5.401 0.148 RESID 5 (C): CA 55.553 55.553 57.492 -1.939 RESID 5 (C): CB 48.244 48.244 29.128 19.116 RESID 5 (C): H 9.066 9.066 8.622 0.444 RESID 6 (L): HA 4.720 4.720 5.088 -0.368 RESID 6 (L): CA 54.488 54.488 53.153 1.335 RESID 6 (L): CB 44.523 44.523 44.265 0.258 RESID 6 (L): H 8.697 8.697 9.172 -0.475 RESID 7 (C): HA 5.544 5.544 5.561 -0.017 RESID 7 (C): CA 55.427 55.427 57.608 -2.181 RESID 7 (C): CB 48.082 48.082 31.177 16.905 RESID 7 (C): H 9.116 9.116 8.490 0.626 RESID 8 (R): HA 4.535 4.535 4.475 0.060 RESID 8 (R): CA 55.650 55.650 55.067 0.583 RESID 8 (R): CB 32.914 32.914 31.951 0.963 RESID 8 (R): H 8.689 8.689 8.941 -0.252 RESID 9 (R): HA 3.930 3.930 3.992 -0.062 RESID 9 (R): CA 57.038 57.038 56.808 0.230 RESID 9 (R): CB 28.140 28.140 28.842 -0.702 RESID 9 (R): H 9.555 9.555 9.191 0.364 RESID 10 (G): CA 45.384 45.384 45.011 0.373 RESID 10 (G): H 8.683 8.683 8.270 0.413 RESID 11 (V): HA 4.321 4.321 4.177 0.144 RESID 11 (V): CA 61.733 61.733 61.680 0.053 RESID 11 (V): CB 33.527 33.527 32.856 0.671 RESID 11 (V): H 7.804 7.804 7.581 0.223 RESID 12 (C): HA 5.513 5.513 5.256 0.257 RESID 12 (C): CA 55.335 55.335 57.886 -2.551 RESID 12 (C): CB 48.010 48.010 27.219 20.791 RESID 12 (C): H 9.040 9.040 8.965 0.075 RESID 13 (R): HA 4.704 4.704 4.850 -0.146 RESID 13 (R): CA 55.056 55.056 54.421 0.635 RESID 13 (R): CB 32.441 32.441 34.014 -1.573 RESID 13 (R): H 8.673 8.673 9.303 -0.630 RESID 14 (C): HA 5.568 5.568 5.265 0.303 RESID 14 (C): CA 55.443 55.443 57.651 -2.208 RESID 14 (C): CB 48.220 48.220 28.924 19.296 RESID 14 (C): H 9.104 9.104 8.641 0.463 RESID 15 (I): HA 4.415 4.415 4.610 -0.195 RESID 15 (I): CA 60.372 60.372 59.517 0.856 RESID 15 (I): CB 40.434 40.434 41.512 -1.078 RESID 15 (I): H 8.794 8.794 9.259 -0.465 RESID 16 (C): HA 5.538 5.538 5.501 0.037 RESID 16 (C): CA 55.530 55.530 57.685 -2.155 RESID 16 (C): CB 47.986 47.986 28.320 19.666 RESID 16 (C): H 9.127 9.127 8.551 0.576 RESID 17 (T): HA 4.454 4.454 4.629 -0.175 RESID 17 (T): CA 61.140 61.140 60.752 0.388 RESID 17 (T): CB 70.290 70.290 70.935 -0.645 RESID 17 (T): H 8.616 8.616 9.148 -0.532 N HA C CA CB H RESID 3 (C): ----- 0.144 ----- -1.998 19.556 -0.015 RESID 4 (R): ----- -0.191 ----- 0.627 0.081 -0.535 RESID 5 (C): ----- 0.148 ----- -1.939 19.116 0.444 RESID 6 (L): ----- -0.368 ----- 1.335 0.258 -0.475 RESID 7 (C): ----- -0.017 ----- -2.181 16.905 0.626 RESID 8 (R): ----- 0.060 ----- 0.583 0.963 -0.252 RESID 9 (R): ----- -0.062 ----- 0.230 -0.702 0.364 RESID 10 (G): ----- ----- ----- 0.373 ----- 0.413 RESID 11 (V): ----- 0.144 ----- 0.053 0.671 0.223 RESID 12 (C): ----- 0.257 ----- -2.551 20.791 0.075 RESID 13 (R): ----- -0.146 ----- 0.635 -1.573 -0.630 RESID 14 (C): ----- 0.303 ----- -2.208 19.296 0.463 RESID 15 (I): ----- -0.195 ----- 0.856 -1.078 -0.465 RESID 16 (C): ----- 0.037 ----- -2.155 19.666 0.576 RESID 17 (T): ----- -0.175 ----- 0.388 -0.645 -0.532 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 17 Average Difference: -0.033 +/- 0.219 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: 1.486 ppm Count: 16 Average Difference: 0.602 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 12.224 ppm Count: 15 Average Difference: -7.341 +/- 10.117 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 16 Average Difference: -0.012 +/- 0.445 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.944 0.062 RESID 2 (D): CA 51.831 51.831 52.812 -0.981 RESID 2 (D): CB 39.095 39.095 42.143 -3.048 RESID 2 (D): H 7.917 7.917 7.918 -0.001 RESID 3 (C): HA 5.420 5.420 5.127 0.293 RESID 3 (C): CA 55.810 55.810 58.081 -2.271 RESID 3 (C): CB 47.083 47.083 27.521 19.562 RESID 3 (C): H 8.877 8.877 8.978 -0.101 RESID 4 (R): HA 4.698 4.698 4.798 -0.100 RESID 4 (R): CA 55.074 55.074 54.766 0.308 RESID 4 (R): CB 32.564 32.564 32.566 -0.002 RESID 4 (R): H 8.714 8.714 9.218 -0.504 RESID 5 (C): HA 5.549 5.549 5.223 0.326 RESID 5 (C): CA 55.553 55.553 58.172 -2.619 RESID 5 (C): CB 48.244 48.244 27.905 20.338 RESID 5 (C): H 9.066 9.066 8.808 0.258 RESID 6 (L): HA 4.720 4.720 4.761 -0.041 RESID 6 (L): CA 54.488 54.488 53.461 1.027 RESID 6 (L): CB 44.523 44.523 42.805 1.718 RESID 6 (L): H 8.697 8.697 9.151 -0.454 RESID 7 (C): HA 5.544 5.544 5.561 -0.017 RESID 7 (C): CA 55.427 55.427 57.215 -1.788 RESID 7 (C): CB 48.082 48.082 29.435 18.647 RESID 7 (C): H 9.116 9.116 8.833 0.283 RESID 8 (R): HA 4.535 4.535 4.432 0.103 RESID 8 (R): CA 55.650 55.650 56.337 -0.688 RESID 8 (R): CB 32.914 32.914 33.310 -0.396 RESID 8 (R): H 8.689 8.689 8.996 -0.307 RESID 9 (R): HA 3.930 3.930 4.069 -0.139 RESID 9 (R): CA 57.038 57.038 57.431 -0.393 RESID 9 (R): CB 28.140 28.140 28.505 -0.365 RESID 9 (R): H 9.555 9.555 9.163 0.392 RESID 10 (G): CA 45.384 45.384 44.598 0.786 RESID 10 (G): H 8.683 8.683 8.056 0.627 RESID 11 (V): HA 4.321 4.321 4.469 -0.148 RESID 11 (V): CA 61.733 61.733 60.498 1.235 RESID 11 (V): CB 33.527 33.527 34.621 -1.095 RESID 11 (V): H 7.804 7.804 7.757 0.047 RESID 12 (C): HA 5.513 5.513 4.940 0.573 RESID 12 (C): CA 55.335 55.335 57.988 -2.653 RESID 12 (C): CB 48.010 48.010 27.087 20.923 RESID 12 (C): H 9.040 9.040 8.924 0.116 RESID 13 (R): HA 4.704 4.704 4.597 0.107 RESID 13 (R): CA 55.056 55.056 54.766 0.291 RESID 13 (R): CB 32.441 32.441 30.629 1.812 RESID 13 (R): H 8.673 8.673 9.105 -0.432 RESID 14 (C): HA 5.568 5.568 4.930 0.638 RESID 14 (C): CA 55.443 55.443 58.986 -3.543 RESID 14 (C): CB 48.220 48.220 26.279 21.941 RESID 14 (C): H 9.104 9.104 8.974 0.130 RESID 15 (I): HA 4.415 4.415 4.460 -0.045 RESID 15 (I): CA 60.372 60.372 60.182 0.190 RESID 15 (I): CB 40.434 40.434 41.806 -1.372 RESID 15 (I): H 8.794 8.794 9.218 -0.424 RESID 16 (C): HA 5.538 5.538 5.238 0.300 RESID 16 (C): CA 55.530 55.530 58.038 -2.508 RESID 16 (C): CB 47.986 47.986 28.599 19.387 RESID 16 (C): H 9.127 9.127 8.925 0.202 RESID 17 (T): HA 4.454 4.454 4.640 -0.186 RESID 17 (T): CA 61.140 61.140 61.680 -0.540 RESID 17 (T): CB 70.290 70.290 70.915 -0.625 RESID 17 (T): H 8.616 8.616 9.210 -0.594 N HA C CA CB H RESID 3 (C): ----- 0.293 ----- -2.271 19.562 -0.101 RESID 4 (R): ----- -0.100 ----- 0.308 -0.002 -0.504 RESID 5 (C): ----- 0.326 ----- -2.619 20.338 0.258 RESID 6 (L): ----- -0.041 ----- 1.027 1.718 -0.454 RESID 7 (C): ----- -0.017 ----- -1.788 18.647 0.283 RESID 8 (R): ----- 0.103 ----- -0.688 -0.396 -0.307 RESID 9 (R): ----- -0.139 ----- -0.393 -0.365 0.392 RESID 10 (G): ----- ----- ----- 0.786 ----- 0.627 RESID 11 (V): ----- -0.148 ----- 1.235 -1.095 0.047 RESID 12 (C): ----- 0.573 ----- -2.653 20.923 0.116 RESID 13 (R): ----- 0.107 ----- 0.291 1.812 -0.432 RESID 14 (C): ----- 0.638 ----- -3.543 21.941 0.130 RESID 15 (I): ----- -0.045 ----- 0.190 -1.372 -0.424 RESID 16 (C): ----- 0.300 ----- -2.508 19.387 0.202 RESID 17 (T): ----- -0.186 ----- -0.540 -0.625 -0.594 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 17 Average Difference: -0.134 +/- 0.267 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: 1.703 ppm Count: 16 Average Difference: 0.884 +/- 1.503 ppm DATA CS_STAT_INFO CB RMS: 12.802 ppm Count: 15 Average Difference: -7.828 +/- 10.485 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 16 Average Difference: 0.048 +/- 0.366 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.963 0.043 RESID 2 (D): CA 51.831 51.831 52.885 -1.054 RESID 2 (D): CB 39.095 39.095 42.477 -3.381 RESID 2 (D): H 7.917 7.917 8.015 -0.098 RESID 3 (C): HA 5.420 5.420 5.014 0.406 RESID 3 (C): CA 55.810 55.810 58.231 -2.421 RESID 3 (C): CB 47.083 47.083 27.497 19.585 RESID 3 (C): H 8.877 8.877 9.020 -0.143 RESID 4 (R): HA 4.698 4.698 4.720 -0.022 RESID 4 (R): CA 55.074 55.074 55.717 -0.643 RESID 4 (R): CB 32.564 32.564 34.418 -1.854 RESID 4 (R): H 8.714 8.714 9.292 -0.578 RESID 5 (C): HA 5.549 5.549 5.296 0.253 RESID 5 (C): CA 55.553 55.553 58.002 -2.449 RESID 5 (C): CB 48.244 48.244 26.983 21.261 RESID 5 (C): H 9.066 9.066 8.796 0.270 RESID 6 (L): HA 4.720 4.720 4.891 -0.171 RESID 6 (L): CA 54.488 54.488 53.960 0.528 RESID 6 (L): CB 44.523 44.523 45.412 -0.889 RESID 6 (L): H 8.697 8.697 9.308 -0.611 RESID 7 (C): HA 5.544 5.544 5.644 -0.100 RESID 7 (C): CA 55.427 55.427 57.060 -1.633 RESID 7 (C): CB 48.082 48.082 31.020 17.062 RESID 7 (C): H 9.116 9.116 8.664 0.452 RESID 8 (R): HA 4.535 4.535 4.489 0.046 RESID 8 (R): CA 55.650 55.650 56.088 -0.438 RESID 8 (R): CB 32.914 32.914 32.513 0.401 RESID 8 (R): H 8.689 8.689 8.943 -0.254 RESID 9 (R): HA 3.930 3.930 4.044 -0.114 RESID 9 (R): CA 57.038 57.038 57.268 -0.230 RESID 9 (R): CB 28.140 28.140 28.590 -0.450 RESID 9 (R): H 9.555 9.555 9.182 0.373 RESID 10 (G): CA 45.384 45.384 44.792 0.592 RESID 10 (G): H 8.683 8.683 8.364 0.319 RESID 11 (V): HA 4.321 4.321 4.282 0.039 RESID 11 (V): CA 61.733 61.733 61.365 0.367 RESID 11 (V): CB 33.527 33.527 32.045 1.482 RESID 11 (V): H 7.804 7.804 7.675 0.129 RESID 12 (C): HA 5.513 5.513 5.101 0.412 RESID 12 (C): CA 55.335 55.335 57.972 -2.637 RESID 12 (C): CB 48.010 48.010 28.572 19.438 RESID 12 (C): H 9.040 9.040 8.956 0.084 RESID 13 (R): HA 4.704 4.704 4.763 -0.059 RESID 13 (R): CA 55.056 55.056 54.810 0.246 RESID 13 (R): CB 32.441 32.441 34.086 -1.645 RESID 13 (R): H 8.673 8.673 9.307 -0.634 RESID 14 (C): HA 5.568 5.568 5.056 0.512 RESID 14 (C): CA 55.443 55.443 58.362 -2.919 RESID 14 (C): CB 48.220 48.220 26.477 21.743 RESID 14 (C): H 9.104 9.104 8.688 0.416 RESID 15 (I): HA 4.415 4.415 4.657 -0.242 RESID 15 (I): CA 60.372 60.372 59.939 0.433 RESID 15 (I): CB 40.434 40.434 42.270 -1.836 RESID 15 (I): H 8.794 8.794 8.950 -0.156 RESID 16 (C): HA 5.538 5.538 5.330 0.208 RESID 16 (C): CA 55.530 55.530 57.799 -2.269 RESID 16 (C): CB 47.986 47.986 29.357 18.629 RESID 16 (C): H 9.127 9.127 8.779 0.348 RESID 17 (T): HA 4.454 4.454 4.615 -0.161 RESID 17 (T): CA 61.140 61.140 61.633 -0.493 RESID 17 (T): CB 70.290 70.290 71.559 -1.269 RESID 17 (T): H 8.616 8.616 9.130 -0.514 N HA C CA CB H RESID 3 (C): ----- 0.406 ----- -2.421 19.585 -0.143 RESID 4 (R): ----- -0.022 ----- -0.643 -1.854 -0.578 RESID 5 (C): ----- 0.253 ----- -2.449 21.261 0.270 RESID 6 (L): ----- -0.171 ----- 0.528 -0.889 -0.611 RESID 7 (C): ----- -0.100 ----- -1.633 17.062 0.452 RESID 8 (R): ----- 0.046 ----- -0.438 0.401 -0.254 RESID 9 (R): ----- -0.114 ----- -0.230 -0.450 0.373 RESID 10 (G): ----- ----- ----- 0.592 ----- 0.319 RESID 11 (V): ----- 0.039 ----- 0.367 1.482 0.129 RESID 12 (C): ----- 0.412 ----- -2.637 19.438 0.084 RESID 13 (R): ----- -0.059 ----- 0.246 -1.645 -0.634 RESID 14 (C): ----- 0.512 ----- -2.919 21.743 0.416 RESID 15 (I): ----- -0.242 ----- 0.433 -1.836 -0.156 RESID 16 (C): ----- 0.208 ----- -2.269 18.629 0.348 RESID 17 (T): ----- -0.161 ----- -0.493 -1.269 -0.514 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 17 Average Difference: -0.094 +/- 0.251 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: 1.545 ppm Count: 16 Average Difference: 0.939 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 12.517 ppm Count: 15 Average Difference: -7.218 +/- 10.585 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 16 Average Difference: 0.037 +/- 0.392 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.958 0.048 RESID 2 (D): CA 51.831 51.831 52.699 -0.868 RESID 2 (D): CB 39.095 39.095 42.646 -3.551 RESID 2 (D): H 7.917 7.917 7.933 -0.016 RESID 3 (C): HA 5.420 5.420 5.044 0.376 RESID 3 (C): CA 55.810 55.810 58.361 -2.551 RESID 3 (C): CB 47.083 47.083 27.320 19.763 RESID 3 (C): H 8.877 8.877 8.998 -0.121 RESID 4 (R): HA 4.698 4.698 4.699 -0.001 RESID 4 (R): CA 55.074 55.074 54.822 0.252 RESID 4 (R): CB 32.564 32.564 33.223 -0.659 RESID 4 (R): H 8.714 8.714 9.202 -0.488 RESID 5 (C): HA 5.549 5.549 5.458 0.091 RESID 5 (C): CA 55.553 55.553 57.823 -2.270 RESID 5 (C): CB 48.244 48.244 27.828 20.416 RESID 5 (C): H 9.066 9.066 8.782 0.284 RESID 6 (L): HA 4.720 4.720 4.811 -0.091 RESID 6 (L): CA 54.488 54.488 54.237 0.251 RESID 6 (L): CB 44.523 44.523 45.705 -1.182 RESID 6 (L): H 8.697 8.697 9.297 -0.600 RESID 7 (C): HA 5.544 5.544 5.581 -0.037 RESID 7 (C): CA 55.427 55.427 57.008 -1.581 RESID 7 (C): CB 48.082 48.082 29.765 18.317 RESID 7 (C): H 9.116 9.116 8.685 0.431 RESID 8 (R): HA 4.535 4.535 4.486 0.049 RESID 8 (R): CA 55.650 55.650 55.931 -0.281 RESID 8 (R): CB 32.914 32.914 32.818 0.096 RESID 8 (R): H 8.689 8.689 8.855 -0.166 RESID 9 (R): HA 3.930 3.930 4.078 -0.148 RESID 9 (R): CA 57.038 57.038 57.443 -0.405 RESID 9 (R): CB 28.140 28.140 28.620 -0.480 RESID 9 (R): H 9.555 9.555 9.177 0.378 RESID 10 (G): CA 45.384 45.384 44.681 0.703 RESID 10 (G): H 8.683 8.683 8.065 0.618 RESID 11 (V): HA 4.321 4.321 4.497 -0.176 RESID 11 (V): CA 61.733 61.733 60.342 1.391 RESID 11 (V): CB 33.527 33.527 34.505 -0.979 RESID 11 (V): H 7.804 7.804 7.783 0.021 RESID 12 (C): HA 5.513 5.513 4.911 0.602 RESID 12 (C): CA 55.335 55.335 58.536 -3.201 RESID 12 (C): CB 48.010 48.010 26.708 21.302 RESID 12 (C): H 9.040 9.040 8.903 0.137 RESID 13 (R): HA 4.704 4.704 4.735 -0.031 RESID 13 (R): CA 55.056 55.056 54.529 0.527 RESID 13 (R): CB 32.441 32.441 32.950 -0.509 RESID 13 (R): H 8.673 8.673 9.205 -0.532 RESID 14 (C): HA 5.568 5.568 5.141 0.427 RESID 14 (C): CA 55.443 55.443 58.527 -3.084 RESID 14 (C): CB 48.220 48.220 27.099 21.121 RESID 14 (C): H 9.104 9.104 8.866 0.238 RESID 15 (I): HA 4.415 4.415 4.435 -0.020 RESID 15 (I): CA 60.372 60.372 60.385 -0.013 RESID 15 (I): CB 40.434 40.434 41.150 -0.716 RESID 15 (I): H 8.794 8.794 9.261 -0.467 RESID 16 (C): HA 5.538 5.538 5.365 0.173 RESID 16 (C): CA 55.530 55.530 57.842 -2.312 RESID 16 (C): CB 47.986 47.986 29.115 18.871 RESID 16 (C): H 9.127 9.127 8.826 0.301 RESID 17 (T): HA 4.454 4.454 4.674 -0.220 RESID 17 (T): CA 61.140 61.140 61.769 -0.629 RESID 17 (T): CB 70.290 70.290 71.665 -1.375 RESID 17 (T): H 8.616 8.616 9.104 -0.488 N HA C CA CB H RESID 3 (C): ----- 0.376 ----- -2.551 19.763 -0.121 RESID 4 (R): ----- -0.001 ----- 0.252 -0.659 -0.488 RESID 5 (C): ----- 0.091 ----- -2.270 20.416 0.284 RESID 6 (L): ----- -0.091 ----- 0.251 -1.182 -0.600 RESID 7 (C): ----- -0.037 ----- -1.581 18.317 0.431 RESID 8 (R): ----- 0.049 ----- -0.281 0.096 -0.166 RESID 9 (R): ----- -0.148 ----- -0.405 -0.480 0.378 RESID 10 (G): ----- ----- ----- 0.703 ----- 0.618 RESID 11 (V): ----- -0.176 ----- 1.391 -0.979 0.021 RESID 12 (C): ----- 0.602 ----- -3.201 21.302 0.137 RESID 13 (R): ----- -0.031 ----- 0.527 -0.509 -0.532 RESID 14 (C): ----- 0.427 ----- -3.084 21.121 0.238 RESID 15 (I): ----- -0.020 ----- -0.013 -0.716 -0.467 RESID 16 (C): ----- 0.173 ----- -2.312 18.871 0.301 RESID 17 (T): ----- -0.220 ----- -0.629 -1.375 -0.488 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 17 Average Difference: -0.093 +/- 0.250 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: 1.649 ppm Count: 16 Average Difference: 0.879 +/- 1.440 ppm DATA CS_STAT_INFO CB RMS: 12.694 ppm Count: 15 Average Difference: -7.362 +/- 10.704 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 16 Average Difference: 0.029 +/- 0.394 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.920 0.086 RESID 2 (D): CA 51.831 51.831 53.535 -1.704 RESID 2 (D): CB 39.095 39.095 44.878 -5.783 RESID 2 (D): H 7.917 7.917 7.975 -0.058 RESID 3 (C): HA 5.420 5.420 4.986 0.434 RESID 3 (C): CA 55.810 55.810 57.353 -1.544 RESID 3 (C): CB 47.083 47.083 30.263 16.820 RESID 3 (C): H 8.877 8.877 8.552 0.325 RESID 4 (R): HA 4.698 4.698 4.730 -0.032 RESID 4 (R): CA 55.074 55.074 53.425 1.649 RESID 4 (R): CB 32.564 32.564 32.460 0.104 RESID 4 (R): H 8.714 8.714 8.782 -0.068 RESID 5 (C): HA 5.549 5.549 5.302 0.247 RESID 5 (C): CA 55.553 55.553 57.878 -2.325 RESID 5 (C): CB 48.244 48.244 29.010 19.234 RESID 5 (C): H 9.066 9.066 8.765 0.301 RESID 6 (L): HA 4.720 4.720 4.990 -0.270 RESID 6 (L): CA 54.488 54.488 54.226 0.262 RESID 6 (L): CB 44.523 44.523 44.644 -0.121 RESID 6 (L): H 8.697 8.697 9.003 -0.306 RESID 7 (C): HA 5.544 5.544 5.447 0.097 RESID 7 (C): CA 55.427 55.427 57.853 -2.426 RESID 7 (C): CB 48.082 48.082 28.589 19.493 RESID 7 (C): H 9.116 9.116 8.518 0.598 RESID 8 (R): HA 4.535 4.535 4.616 -0.081 RESID 8 (R): CA 55.650 55.650 55.430 0.220 RESID 8 (R): CB 32.914 32.914 32.343 0.571 RESID 8 (R): H 8.689 8.689 9.169 -0.480 RESID 9 (R): HA 3.930 3.930 4.034 -0.104 RESID 9 (R): CA 57.038 57.038 56.623 0.415 RESID 9 (R): CB 28.140 28.140 29.002 -0.862 RESID 9 (R): H 9.555 9.555 9.264 0.291 RESID 10 (G): CA 45.384 45.384 44.812 0.572 RESID 10 (G): H 8.683 8.683 8.170 0.513 RESID 11 (V): HA 4.321 4.321 4.352 -0.031 RESID 11 (V): CA 61.733 61.733 60.861 0.872 RESID 11 (V): CB 33.527 33.527 33.221 0.306 RESID 11 (V): H 7.804 7.804 7.695 0.109 RESID 12 (C): HA 5.513 5.513 4.960 0.553 RESID 12 (C): CA 55.335 55.335 58.172 -2.837 RESID 12 (C): CB 48.010 48.010 28.318 19.692 RESID 12 (C): H 9.040 9.040 8.883 0.157 RESID 13 (R): HA 4.704 4.704 4.742 -0.038 RESID 13 (R): CA 55.056 55.056 55.526 -0.470 RESID 13 (R): CB 32.441 32.441 33.940 -1.499 RESID 13 (R): H 8.673 8.673 9.099 -0.426 RESID 14 (C): HA 5.568 5.568 5.165 0.403 RESID 14 (C): CA 55.443 55.443 58.325 -2.882 RESID 14 (C): CB 48.220 48.220 26.766 21.454 RESID 14 (C): H 9.104 9.104 8.670 0.434 RESID 15 (I): HA 4.415 4.415 4.530 -0.115 RESID 15 (I): CA 60.372 60.372 60.197 0.175 RESID 15 (I): CB 40.434 40.434 40.974 -0.540 RESID 15 (I): H 8.794 8.794 9.161 -0.367 RESID 16 (C): HA 5.538 5.538 5.060 0.478 RESID 16 (C): CA 55.530 55.530 57.942 -2.412 RESID 16 (C): CB 47.986 47.986 27.845 20.141 RESID 16 (C): H 9.127 9.127 9.004 0.123 RESID 17 (T): HA 4.454 4.454 4.604 -0.150 RESID 17 (T): CA 61.140 61.140 61.935 -0.795 RESID 17 (T): CB 70.290 70.290 71.845 -1.555 RESID 17 (T): H 8.616 8.616 9.297 -0.681 N HA C CA CB H RESID 3 (C): ----- 0.434 ----- -1.544 16.820 0.325 RESID 4 (R): ----- -0.032 ----- 1.649 0.104 -0.068 RESID 5 (C): ----- 0.247 ----- -2.325 19.234 0.301 RESID 6 (L): ----- -0.270 ----- 0.262 -0.121 -0.306 RESID 7 (C): ----- 0.097 ----- -2.426 19.493 0.598 RESID 8 (R): ----- -0.081 ----- 0.220 0.571 -0.480 RESID 9 (R): ----- -0.104 ----- 0.415 -0.862 0.291 RESID 10 (G): ----- ----- ----- 0.572 ----- 0.513 RESID 11 (V): ----- -0.031 ----- 0.872 0.306 0.109 RESID 12 (C): ----- 0.553 ----- -2.837 19.692 0.157 RESID 13 (R): ----- -0.038 ----- -0.470 -1.499 -0.426 RESID 14 (C): ----- 0.403 ----- -2.882 21.454 0.434 RESID 15 (I): ----- -0.115 ----- 0.175 -0.540 -0.367 RESID 16 (C): ----- 0.478 ----- -2.412 20.141 0.123 RESID 17 (T): ----- -0.150 ----- -0.795 -1.555 -0.681 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 17 Average Difference: -0.120 +/- 0.270 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: 1.653 ppm Count: 16 Average Difference: 0.827 +/- 1.479 ppm DATA CS_STAT_INFO CB RMS: 12.453 ppm Count: 15 Average Difference: -7.164 +/- 10.544 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 16 Average Difference: -0.029 +/- 0.387 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.908 0.098 RESID 2 (D): CA 51.831 51.831 53.052 -1.221 RESID 2 (D): CB 39.095 39.095 41.925 -2.830 RESID 2 (D): H 7.917 7.917 8.069 -0.152 RESID 3 (C): HA 5.420 5.420 5.051 0.369 RESID 3 (C): CA 55.810 55.810 58.393 -2.583 RESID 3 (C): CB 47.083 47.083 27.311 19.772 RESID 3 (C): H 8.877 8.877 8.919 -0.042 RESID 4 (R): HA 4.698 4.698 4.704 -0.006 RESID 4 (R): CA 55.074 55.074 54.814 0.260 RESID 4 (R): CB 32.564 32.564 34.239 -1.675 RESID 4 (R): H 8.714 8.714 9.245 -0.531 RESID 5 (C): HA 5.549 5.549 5.444 0.105 RESID 5 (C): CA 55.553 55.553 58.316 -2.763 RESID 5 (C): CB 48.244 48.244 26.779 21.465 RESID 5 (C): H 9.066 9.066 8.777 0.289 RESID 6 (L): HA 4.720 4.720 4.910 -0.190 RESID 6 (L): CA 54.488 54.488 54.106 0.382 RESID 6 (L): CB 44.523 44.523 46.157 -1.634 RESID 6 (L): H 8.697 8.697 9.203 -0.506 RESID 7 (C): HA 5.544 5.544 5.532 0.012 RESID 7 (C): CA 55.427 55.427 57.109 -1.682 RESID 7 (C): CB 48.082 48.082 29.236 18.846 RESID 7 (C): H 9.116 9.116 8.563 0.553 RESID 8 (R): HA 4.535 4.535 4.574 -0.039 RESID 8 (R): CA 55.650 55.650 55.136 0.514 RESID 8 (R): CB 32.914 32.914 32.070 0.844 RESID 8 (R): H 8.689 8.689 9.079 -0.390 RESID 9 (R): HA 3.930 3.930 4.057 -0.127 RESID 9 (R): CA 57.038 57.038 56.895 0.143 RESID 9 (R): CB 28.140 28.140 27.908 0.232 RESID 9 (R): H 9.555 9.555 9.251 0.304 RESID 10 (G): CA 45.384 45.384 44.987 0.397 RESID 10 (G): H 8.683 8.683 8.212 0.471 RESID 11 (V): HA 4.321 4.321 4.374 -0.053 RESID 11 (V): CA 61.733 61.733 61.257 0.476 RESID 11 (V): CB 33.527 33.527 34.089 -0.562 RESID 11 (V): H 7.804 7.804 7.551 0.253 RESID 12 (C): HA 5.513 5.513 5.066 0.447 RESID 12 (C): CA 55.335 55.335 57.996 -2.661 RESID 12 (C): CB 48.010 48.010 27.183 20.827 RESID 12 (C): H 9.040 9.040 8.841 0.199 RESID 13 (R): HA 4.704 4.704 4.769 -0.065 RESID 13 (R): CA 55.056 55.056 54.290 0.766 RESID 13 (R): CB 32.441 32.441 33.982 -1.541 RESID 13 (R): H 8.673 8.673 9.266 -0.593 RESID 14 (C): HA 5.568 5.568 5.301 0.267 RESID 14 (C): CA 55.443 55.443 58.239 -2.796 RESID 14 (C): CB 48.220 48.220 26.375 21.845 RESID 14 (C): H 9.104 9.104 8.645 0.459 RESID 15 (I): HA 4.415 4.415 4.495 -0.080 RESID 15 (I): CA 60.372 60.372 60.162 0.210 RESID 15 (I): CB 40.434 40.434 42.345 -1.911 RESID 15 (I): H 8.794 8.794 9.333 -0.539 RESID 16 (C): HA 5.538 5.538 5.410 0.128 RESID 16 (C): CA 55.530 55.530 57.936 -2.406 RESID 16 (C): CB 47.986 47.986 29.119 18.867 RESID 16 (C): H 9.127 9.127 8.800 0.327 RESID 17 (T): HA 4.454 4.454 4.609 -0.155 RESID 17 (T): CA 61.140 61.140 61.476 -0.336 RESID 17 (T): CB 70.290 70.290 70.443 -0.153 RESID 17 (T): H 8.616 8.616 9.094 -0.478 N HA C CA CB H RESID 3 (C): ----- 0.369 ----- -2.583 19.772 -0.042 RESID 4 (R): ----- -0.006 ----- 0.260 -1.675 -0.531 RESID 5 (C): ----- 0.105 ----- -2.763 21.465 0.289 RESID 6 (L): ----- -0.190 ----- 0.382 -1.634 -0.506 RESID 7 (C): ----- 0.012 ----- -1.682 18.846 0.553 RESID 8 (R): ----- -0.039 ----- 0.514 0.844 -0.390 RESID 9 (R): ----- -0.127 ----- 0.143 0.232 0.304 RESID 10 (G): ----- ----- ----- 0.397 ----- 0.471 RESID 11 (V): ----- -0.053 ----- 0.476 -0.562 0.253 RESID 12 (C): ----- 0.447 ----- -2.661 20.827 0.199 RESID 13 (R): ----- -0.065 ----- 0.766 -1.541 -0.593 RESID 14 (C): ----- 0.267 ----- -2.796 21.845 0.459 RESID 15 (I): ----- -0.080 ----- 0.210 -1.911 -0.539 RESID 16 (C): ----- 0.128 ----- -2.406 18.867 0.327 RESID 17 (T): ----- -0.155 ----- -0.336 -0.153 -0.478 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 17 Average Difference: -0.079 +/- 0.222 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: 1.600 ppm Count: 16 Average Difference: 0.831 +/- 1.411 ppm DATA CS_STAT_INFO CB RMS: 12.895 ppm Count: 15 Average Difference: -7.493 +/- 10.864 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 16 Average Difference: 0.023 +/- 0.424 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.952 0.054 RESID 2 (D): CA 51.831 51.831 53.014 -1.183 RESID 2 (D): CB 39.095 39.095 43.778 -4.683 RESID 2 (D): H 7.917 7.917 7.885 0.032 RESID 3 (C): HA 5.420 5.420 5.077 0.343 RESID 3 (C): CA 55.810 55.810 58.340 -2.530 RESID 3 (C): CB 47.083 47.083 27.517 19.566 RESID 3 (C): H 8.877 8.877 8.952 -0.075 RESID 4 (R): HA 4.698 4.698 4.778 -0.080 RESID 4 (R): CA 55.074 55.074 55.380 -0.306 RESID 4 (R): CB 32.564 32.564 33.666 -1.101 RESID 4 (R): H 8.714 8.714 9.270 -0.556 RESID 5 (C): HA 5.549 5.549 5.210 0.339 RESID 5 (C): CA 55.553 55.553 57.591 -2.038 RESID 5 (C): CB 48.244 48.244 27.887 20.357 RESID 5 (C): H 9.066 9.066 8.679 0.387 RESID 6 (L): HA 4.720 4.720 4.893 -0.173 RESID 6 (L): CA 54.488 54.488 54.194 0.294 RESID 6 (L): CB 44.523 44.523 45.544 -1.021 RESID 6 (L): H 8.697 8.697 9.204 -0.507 RESID 7 (C): HA 5.544 5.544 5.619 -0.075 RESID 7 (C): CA 55.427 55.427 57.058 -1.631 RESID 7 (C): CB 48.082 48.082 30.005 18.077 RESID 7 (C): H 9.116 9.116 8.623 0.493 RESID 8 (R): HA 4.535 4.535 4.595 -0.060 RESID 8 (R): CA 55.650 55.650 55.224 0.426 RESID 8 (R): CB 32.914 32.914 32.223 0.691 RESID 8 (R): H 8.689 8.689 9.173 -0.484 RESID 9 (R): HA 3.930 3.930 4.027 -0.097 RESID 9 (R): CA 57.038 57.038 56.977 0.061 RESID 9 (R): CB 28.140 28.140 28.327 -0.187 RESID 9 (R): H 9.555 9.555 9.299 0.256 RESID 10 (G): CA 45.384 45.384 45.150 0.234 RESID 10 (G): H 8.683 8.683 8.283 0.400 RESID 11 (V): HA 4.321 4.321 4.352 -0.031 RESID 11 (V): CA 61.733 61.733 61.547 0.186 RESID 11 (V): CB 33.527 33.527 33.757 -0.230 RESID 11 (V): H 7.804 7.804 7.542 0.262 RESID 12 (C): HA 5.513 5.513 5.213 0.300 RESID 12 (C): CA 55.335 55.335 57.886 -2.551 RESID 12 (C): CB 48.010 48.010 27.619 20.392 RESID 12 (C): H 9.040 9.040 8.870 0.170 RESID 13 (R): HA 4.704 4.704 4.828 -0.124 RESID 13 (R): CA 55.056 55.056 55.079 -0.023 RESID 13 (R): CB 32.441 32.441 33.810 -1.369 RESID 13 (R): H 8.673 8.673 9.279 -0.606 RESID 14 (C): HA 5.568 5.568 5.178 0.390 RESID 14 (C): CA 55.443 55.443 57.793 -2.350 RESID 14 (C): CB 48.220 48.220 27.238 20.982 RESID 14 (C): H 9.104 9.104 8.744 0.360 RESID 15 (I): HA 4.415 4.415 4.689 -0.274 RESID 15 (I): CA 60.372 60.372 60.014 0.358 RESID 15 (I): CB 40.434 40.434 41.350 -0.916 RESID 15 (I): H 8.794 8.794 9.213 -0.419 RESID 16 (C): HA 5.538 5.538 5.435 0.103 RESID 16 (C): CA 55.530 55.530 57.282 -1.752 RESID 16 (C): CB 47.986 47.986 28.611 19.375 RESID 16 (C): H 9.127 9.127 8.599 0.528 RESID 17 (T): HA 4.454 4.454 4.686 -0.232 RESID 17 (T): CA 61.140 61.140 61.416 -0.276 RESID 17 (T): CB 70.290 70.290 71.047 -0.757 RESID 17 (T): H 8.616 8.616 9.078 -0.462 N HA C CA CB H RESID 3 (C): ----- 0.343 ----- -2.530 19.566 -0.075 RESID 4 (R): ----- -0.080 ----- -0.306 -1.101 -0.556 RESID 5 (C): ----- 0.339 ----- -2.038 20.357 0.387 RESID 6 (L): ----- -0.173 ----- 0.294 -1.021 -0.507 RESID 7 (C): ----- -0.075 ----- -1.631 18.077 0.493 RESID 8 (R): ----- -0.060 ----- 0.426 0.691 -0.484 RESID 9 (R): ----- -0.097 ----- 0.061 -0.187 0.256 RESID 10 (G): ----- ----- ----- 0.234 ----- 0.400 RESID 11 (V): ----- -0.031 ----- 0.186 -0.230 0.262 RESID 12 (C): ----- 0.300 ----- -2.551 20.392 0.170 RESID 13 (R): ----- -0.124 ----- -0.023 -1.369 -0.606 RESID 14 (C): ----- 0.390 ----- -2.350 20.982 0.360 RESID 15 (I): ----- -0.274 ----- 0.358 -0.916 -0.419 RESID 16 (C): ----- 0.103 ----- -1.752 19.375 0.528 RESID 17 (T): ----- -0.232 ----- -0.276 -0.757 -0.462 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 17 Average Difference: -0.058 +/- 0.246 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: 1.378 ppm Count: 16 Average Difference: 0.818 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 12.606 ppm Count: 15 Average Difference: -7.278 +/- 10.653 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 16 Average Difference: 0.014 +/- 0.423 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.944 0.062 RESID 2 (D): CA 51.831 51.831 53.025 -1.194 RESID 2 (D): CB 39.095 39.095 42.743 -3.648 RESID 2 (D): H 7.917 7.917 7.968 -0.051 RESID 3 (C): HA 5.420 5.420 5.096 0.324 RESID 3 (C): CA 55.810 55.810 58.468 -2.658 RESID 3 (C): CB 47.083 47.083 27.147 19.936 RESID 3 (C): H 8.877 8.877 8.937 -0.060 RESID 4 (R): HA 4.698 4.698 4.731 -0.033 RESID 4 (R): CA 55.074 55.074 54.734 0.340 RESID 4 (R): CB 32.564 32.564 33.811 -1.247 RESID 4 (R): H 8.714 8.714 9.250 -0.536 RESID 5 (C): HA 5.549 5.549 5.388 0.161 RESID 5 (C): CA 55.553 55.553 57.953 -2.400 RESID 5 (C): CB 48.244 48.244 27.415 20.829 RESID 5 (C): H 9.066 9.066 8.762 0.304 RESID 6 (L): HA 4.720 4.720 4.840 -0.120 RESID 6 (L): CA 54.488 54.488 54.093 0.396 RESID 6 (L): CB 44.523 44.523 45.640 -1.117 RESID 6 (L): H 8.697 8.697 9.295 -0.598 RESID 7 (C): HA 5.544 5.544 5.654 -0.110 RESID 7 (C): CA 55.427 55.427 57.047 -1.620 RESID 7 (C): CB 48.082 48.082 30.038 18.044 RESID 7 (C): H 9.116 9.116 8.646 0.470 RESID 8 (R): HA 4.535 4.535 4.591 -0.056 RESID 8 (R): CA 55.650 55.650 55.068 0.582 RESID 8 (R): CB 32.914 32.914 31.872 1.042 RESID 8 (R): H 8.689 8.689 9.031 -0.342 RESID 9 (R): HA 3.930 3.930 4.033 -0.103 RESID 9 (R): CA 57.038 57.038 56.860 0.178 RESID 9 (R): CB 28.140 28.140 27.853 0.287 RESID 9 (R): H 9.555 9.555 9.222 0.333 RESID 10 (G): CA 45.384 45.384 44.889 0.495 RESID 10 (G): H 8.683 8.683 8.171 0.512 RESID 11 (V): HA 4.321 4.321 4.215 0.106 RESID 11 (V): CA 61.733 61.733 61.712 0.021 RESID 11 (V): CB 33.527 33.527 31.852 1.675 RESID 11 (V): H 7.804 7.804 7.850 -0.046 RESID 12 (C): HA 5.513 5.513 5.140 0.373 RESID 12 (C): CA 55.335 55.335 58.240 -2.905 RESID 12 (C): CB 48.010 48.010 27.711 20.299 RESID 12 (C): H 9.040 9.040 8.954 0.086 RESID 13 (R): HA 4.704 4.704 4.771 -0.067 RESID 13 (R): CA 55.056 55.056 53.387 1.669 RESID 13 (R): CB 32.441 32.441 32.954 -0.513 RESID 13 (R): H 8.673 8.673 9.375 -0.702 RESID 14 (C): HA 5.568 5.568 5.076 0.492 RESID 14 (C): CA 55.443 55.443 58.345 -2.902 RESID 14 (C): CB 48.220 48.220 27.620 20.600 RESID 14 (C): H 9.104 9.104 8.791 0.313 RESID 15 (I): HA 4.415 4.415 4.626 -0.211 RESID 15 (I): CA 60.372 60.372 59.481 0.891 RESID 15 (I): CB 40.434 40.434 41.941 -1.507 RESID 15 (I): H 8.794 8.794 9.063 -0.269 RESID 16 (C): HA 5.538 5.538 5.417 0.121 RESID 16 (C): CA 55.530 55.530 57.559 -2.029 RESID 16 (C): CB 47.986 47.986 28.464 19.522 RESID 16 (C): H 9.127 9.127 8.485 0.642 RESID 17 (T): HA 4.454 4.454 4.641 -0.187 RESID 17 (T): CA 61.140 61.140 61.467 -0.327 RESID 17 (T): CB 70.290 70.290 71.854 -1.564 RESID 17 (T): H 8.616 8.616 9.133 -0.517 N HA C CA CB H RESID 3 (C): ----- 0.324 ----- -2.658 19.936 -0.060 RESID 4 (R): ----- -0.033 ----- 0.340 -1.247 -0.536 RESID 5 (C): ----- 0.161 ----- -2.400 20.829 0.304 RESID 6 (L): ----- -0.120 ----- 0.396 -1.117 -0.598 RESID 7 (C): ----- -0.110 ----- -1.620 18.044 0.470 RESID 8 (R): ----- -0.056 ----- 0.582 1.042 -0.342 RESID 9 (R): ----- -0.103 ----- 0.178 0.287 0.333 RESID 10 (G): ----- ----- ----- 0.495 ----- 0.512 RESID 11 (V): ----- 0.106 ----- 0.021 1.675 -0.046 RESID 12 (C): ----- 0.373 ----- -2.905 20.299 0.086 RESID 13 (R): ----- -0.067 ----- 1.669 -0.513 -0.702 RESID 14 (C): ----- 0.492 ----- -2.902 20.600 0.313 RESID 15 (I): ----- -0.211 ----- 0.891 -1.507 -0.269 RESID 16 (C): ----- 0.121 ----- -2.029 19.522 0.642 RESID 17 (T): ----- -0.187 ----- -0.327 -1.564 -0.517 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 17 Average Difference: -0.083 +/- 0.241 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: 1.628 ppm Count: 16 Average Difference: 0.716 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 12.648 ppm Count: 15 Average Difference: -7.509 +/- 10.534 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 16 Average Difference: 0.029 +/- 0.431 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.973 0.033 RESID 2 (D): CA 51.831 51.831 52.984 -1.153 RESID 2 (D): CB 39.095 39.095 43.680 -4.585 RESID 2 (D): H 7.917 7.917 7.905 0.012 RESID 3 (C): HA 5.420 5.420 5.068 0.352 RESID 3 (C): CA 55.810 55.810 58.140 -2.330 RESID 3 (C): CB 47.083 47.083 27.631 19.452 RESID 3 (C): H 8.877 8.877 8.884 -0.007 RESID 4 (R): HA 4.698 4.698 4.820 -0.122 RESID 4 (R): CA 55.074 55.074 54.657 0.417 RESID 4 (R): CB 32.564 32.564 32.536 0.028 RESID 4 (R): H 8.714 8.714 8.994 -0.280 RESID 5 (C): HA 5.549 5.549 5.401 0.148 RESID 5 (C): CA 55.553 55.553 57.545 -1.992 RESID 5 (C): CB 48.244 48.244 27.861 20.383 RESID 5 (C): H 9.066 9.066 8.680 0.386 RESID 6 (L): HA 4.720 4.720 4.862 -0.142 RESID 6 (L): CA 54.488 54.488 53.891 0.597 RESID 6 (L): CB 44.523 44.523 46.019 -1.496 RESID 6 (L): H 8.697 8.697 9.305 -0.608 RESID 7 (C): HA 5.544 5.544 5.524 0.020 RESID 7 (C): CA 55.427 55.427 56.966 -1.539 RESID 7 (C): CB 48.082 48.082 28.831 19.251 RESID 7 (C): H 9.116 9.116 8.732 0.384 RESID 8 (R): HA 4.535 4.535 4.574 -0.039 RESID 8 (R): CA 55.650 55.650 55.651 -0.001 RESID 8 (R): CB 32.914 32.914 33.012 -0.098 RESID 8 (R): H 8.689 8.689 9.023 -0.334 RESID 9 (R): HA 3.930 3.930 4.020 -0.090 RESID 9 (R): CA 57.038 57.038 57.129 -0.091 RESID 9 (R): CB 28.140 28.140 28.870 -0.730 RESID 9 (R): H 9.555 9.555 9.180 0.375 RESID 10 (G): CA 45.384 45.384 44.989 0.395 RESID 10 (G): H 8.683 8.683 8.231 0.452 RESID 11 (V): HA 4.321 4.321 4.292 0.029 RESID 11 (V): CA 61.733 61.733 61.094 0.639 RESID 11 (V): CB 33.527 33.527 34.172 -0.645 RESID 11 (V): H 7.804 7.804 7.636 0.168 RESID 12 (C): HA 5.513 5.513 5.044 0.469 RESID 12 (C): CA 55.335 55.335 58.332 -2.997 RESID 12 (C): CB 48.010 48.010 26.980 21.030 RESID 12 (C): H 9.040 9.040 8.970 0.070 RESID 13 (R): HA 4.704 4.704 4.746 -0.042 RESID 13 (R): CA 55.056 55.056 54.519 0.537 RESID 13 (R): CB 32.441 32.441 34.121 -1.680 RESID 13 (R): H 8.673 8.673 9.275 -0.602 RESID 14 (C): HA 5.568 5.568 5.175 0.393 RESID 14 (C): CA 55.443 55.443 58.575 -3.132 RESID 14 (C): CB 48.220 48.220 26.403 21.817 RESID 14 (C): H 9.104 9.104 8.833 0.271 RESID 15 (I): HA 4.415 4.415 4.433 -0.018 RESID 15 (I): CA 60.372 60.372 60.247 0.125 RESID 15 (I): CB 40.434 40.434 41.632 -1.198 RESID 15 (I): H 8.794 8.794 8.814 -0.020 RESID 16 (C): HA 5.538 5.538 5.227 0.311 RESID 16 (C): CA 55.530 55.530 57.923 -2.393 RESID 16 (C): CB 47.986 47.986 28.403 19.583 RESID 16 (C): H 9.127 9.127 8.781 0.346 RESID 17 (T): HA 4.454 4.454 4.713 -0.259 RESID 17 (T): CA 61.140 61.140 61.577 -0.437 RESID 17 (T): CB 70.290 70.290 71.603 -1.313 RESID 17 (T): H 8.616 8.616 9.006 -0.390 N HA C CA CB H RESID 3 (C): ----- 0.352 ----- -2.330 19.452 -0.007 RESID 4 (R): ----- -0.122 ----- 0.417 0.028 -0.280 RESID 5 (C): ----- 0.148 ----- -1.992 20.383 0.386 RESID 6 (L): ----- -0.142 ----- 0.597 -1.496 -0.608 RESID 7 (C): ----- 0.020 ----- -1.539 19.251 0.384 RESID 8 (R): ----- -0.039 ----- -0.001 -0.098 -0.334 RESID 9 (R): ----- -0.090 ----- -0.091 -0.730 0.375 RESID 10 (G): ----- ----- ----- 0.395 ----- 0.452 RESID 11 (V): ----- 0.029 ----- 0.639 -0.645 0.168 RESID 12 (C): ----- 0.469 ----- -2.997 21.030 0.070 RESID 13 (R): ----- -0.042 ----- 0.537 -1.680 -0.602 RESID 14 (C): ----- 0.393 ----- -3.132 21.817 0.271 RESID 15 (I): ----- -0.018 ----- 0.125 -1.198 -0.020 RESID 16 (C): ----- 0.311 ----- -2.393 19.583 0.346 RESID 17 (T): ----- -0.259 ----- -0.437 -1.313 -0.390 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 17 Average Difference: -0.096 +/- 0.238 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: 1.566 ppm Count: 16 Average Difference: 0.835 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 12.901 ppm Count: 15 Average Difference: -7.320 +/- 10.996 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 16 Average Difference: -0.014 +/- 0.360 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.980 0.026 RESID 2 (D): CA 51.831 51.831 52.836 -1.005 RESID 2 (D): CB 39.095 39.095 42.878 -3.783 RESID 2 (D): H 7.917 7.917 8.056 -0.139 RESID 3 (C): HA 5.420 5.420 4.923 0.497 RESID 3 (C): CA 55.810 55.810 58.387 -2.577 RESID 3 (C): CB 47.083 47.083 27.557 19.526 RESID 3 (C): H 8.877 8.877 8.946 -0.069 RESID 4 (R): HA 4.698 4.698 4.708 -0.010 RESID 4 (R): CA 55.074 55.074 54.953 0.121 RESID 4 (R): CB 32.564 32.564 31.967 0.597 RESID 4 (R): H 8.714 8.714 8.901 -0.187 RESID 5 (C): HA 5.549 5.549 5.404 0.145 RESID 5 (C): CA 55.553 55.553 57.653 -2.100 RESID 5 (C): CB 48.244 48.244 27.438 20.806 RESID 5 (C): H 9.066 9.066 8.673 0.393 RESID 6 (L): HA 4.720 4.720 4.882 -0.162 RESID 6 (L): CA 54.488 54.488 53.872 0.616 RESID 6 (L): CB 44.523 44.523 45.940 -1.417 RESID 6 (L): H 8.697 8.697 9.355 -0.658 RESID 7 (C): HA 5.544 5.544 5.622 -0.078 RESID 7 (C): CA 55.427 55.427 57.110 -1.683 RESID 7 (C): CB 48.082 48.082 29.695 18.387 RESID 7 (C): H 9.116 9.116 8.694 0.422 RESID 8 (R): HA 4.535 4.535 4.574 -0.039 RESID 8 (R): CA 55.650 55.650 55.194 0.456 RESID 8 (R): CB 32.914 32.914 31.914 1.000 RESID 8 (R): H 8.689 8.689 9.068 -0.379 RESID 9 (R): HA 3.930 3.930 4.046 -0.116 RESID 9 (R): CA 57.038 57.038 57.013 0.025 RESID 9 (R): CB 28.140 28.140 28.007 0.133 RESID 9 (R): H 9.555 9.555 9.251 0.304 RESID 10 (G): CA 45.384 45.384 44.830 0.554 RESID 10 (G): H 8.683 8.683 8.165 0.518 RESID 11 (V): HA 4.321 4.321 4.284 0.037 RESID 11 (V): CA 61.733 61.733 61.280 0.453 RESID 11 (V): CB 33.527 33.527 33.908 -0.381 RESID 11 (V): H 7.804 7.804 7.829 -0.025 RESID 12 (C): HA 5.513 5.513 5.176 0.337 RESID 12 (C): CA 55.335 55.335 57.824 -2.489 RESID 12 (C): CB 48.010 48.010 27.983 20.027 RESID 12 (C): H 9.040 9.040 8.912 0.128 RESID 13 (R): HA 4.704 4.704 4.770 -0.066 RESID 13 (R): CA 55.056 55.056 54.522 0.534 RESID 13 (R): CB 32.441 32.441 34.139 -1.698 RESID 13 (R): H 8.673 8.673 9.204 -0.531 RESID 14 (C): HA 5.568 5.568 5.186 0.382 RESID 14 (C): CA 55.443 55.443 58.112 -2.669 RESID 14 (C): CB 48.220 48.220 26.415 21.805 RESID 14 (C): H 9.104 9.104 8.751 0.353 RESID 15 (I): HA 4.415 4.415 4.611 -0.196 RESID 15 (I): CA 60.372 60.372 59.511 0.861 RESID 15 (I): CB 40.434 40.434 42.069 -1.635 RESID 15 (I): H 8.794 8.794 9.027 -0.233 RESID 16 (C): HA 5.538 5.538 5.118 0.420 RESID 16 (C): CA 55.530 55.530 57.670 -2.140 RESID 16 (C): CB 47.986 47.986 28.886 19.100 RESID 16 (C): H 9.127 9.127 8.453 0.674 RESID 17 (T): HA 4.454 4.454 4.615 -0.161 RESID 17 (T): CA 61.140 61.140 61.608 -0.468 RESID 17 (T): CB 70.290 70.290 71.397 -1.107 RESID 17 (T): H 8.616 8.616 9.027 -0.411 N HA C CA CB H RESID 3 (C): ----- 0.497 ----- -2.577 19.526 -0.069 RESID 4 (R): ----- -0.010 ----- 0.121 0.597 -0.187 RESID 5 (C): ----- 0.145 ----- -2.100 20.806 0.393 RESID 6 (L): ----- -0.162 ----- 0.616 -1.417 -0.658 RESID 7 (C): ----- -0.078 ----- -1.683 18.387 0.422 RESID 8 (R): ----- -0.039 ----- 0.456 1.000 -0.379 RESID 9 (R): ----- -0.116 ----- 0.025 0.133 0.304 RESID 10 (G): ----- ----- ----- 0.554 ----- 0.518 RESID 11 (V): ----- 0.037 ----- 0.453 -0.381 -0.025 RESID 12 (C): ----- 0.337 ----- -2.489 20.027 0.128 RESID 13 (R): ----- -0.066 ----- 0.534 -1.698 -0.531 RESID 14 (C): ----- 0.382 ----- -2.669 21.805 0.353 RESID 15 (I): ----- -0.196 ----- 0.861 -1.635 -0.233 RESID 16 (C): ----- 0.420 ----- -2.140 19.100 0.674 RESID 17 (T): ----- -0.161 ----- -0.468 -1.107 -0.411 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 17 Average Difference: -0.097 +/- 0.252 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: 1.482 ppm Count: 16 Average Difference: 0.719 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 12.697 ppm Count: 15 Average Difference: -7.424 +/- 10.662 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 16 Average Difference: -0.010 +/- 0.402 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.950 0.056 RESID 2 (D): CA 51.831 51.831 52.703 -0.871 RESID 2 (D): CB 39.095 39.095 43.647 -4.551 RESID 2 (D): H 7.917 7.917 8.002 -0.085 RESID 3 (C): HA 5.420 5.420 5.287 0.133 RESID 3 (C): CA 55.810 55.810 57.897 -2.087 RESID 3 (C): CB 47.083 47.083 27.717 19.366 RESID 3 (C): H 8.877 8.877 8.845 0.032 RESID 4 (R): HA 4.698 4.698 4.726 -0.028 RESID 4 (R): CA 55.074 55.074 54.811 0.263 RESID 4 (R): CB 32.564 32.564 33.026 -0.462 RESID 4 (R): H 8.714 8.714 9.251 -0.537 RESID 5 (C): HA 5.549 5.549 5.223 0.326 RESID 5 (C): CA 55.553 55.553 57.883 -2.330 RESID 5 (C): CB 48.244 48.244 27.207 21.037 RESID 5 (C): H 9.066 9.066 8.711 0.355 RESID 6 (L): HA 4.720 4.720 4.912 -0.192 RESID 6 (L): CA 54.488 54.488 53.796 0.692 RESID 6 (L): CB 44.523 44.523 46.470 -1.947 RESID 6 (L): H 8.697 8.697 9.252 -0.555 RESID 7 (C): HA 5.544 5.544 5.333 0.211 RESID 7 (C): CA 55.427 55.427 57.262 -1.835 RESID 7 (C): CB 48.082 48.082 30.576 17.506 RESID 7 (C): H 9.116 9.116 8.570 0.546 RESID 8 (R): HA 4.535 4.535 4.527 0.008 RESID 8 (R): CA 55.650 55.650 55.824 -0.174 RESID 8 (R): CB 32.914 32.914 32.658 0.256 RESID 8 (R): H 8.689 8.689 8.957 -0.268 RESID 9 (R): HA 3.930 3.930 4.048 -0.118 RESID 9 (R): CA 57.038 57.038 57.373 -0.335 RESID 9 (R): CB 28.140 28.140 28.838 -0.698 RESID 9 (R): H 9.555 9.555 9.257 0.298 RESID 10 (G): CA 45.384 45.384 44.977 0.407 RESID 10 (G): H 8.683 8.683 8.199 0.484 RESID 11 (V): HA 4.321 4.321 4.237 0.084 RESID 11 (V): CA 61.733 61.733 61.453 0.280 RESID 11 (V): CB 33.527 33.527 32.223 1.304 RESID 11 (V): H 7.804 7.804 7.634 0.170 RESID 12 (C): HA 5.513 5.513 4.936 0.577 RESID 12 (C): CA 55.335 55.335 58.358 -3.023 RESID 12 (C): CB 48.010 48.010 28.037 19.973 RESID 12 (C): H 9.040 9.040 8.803 0.237 RESID 13 (R): HA 4.704 4.704 4.786 -0.082 RESID 13 (R): CA 55.056 55.056 53.747 1.309 RESID 13 (R): CB 32.441 32.441 34.124 -1.683 RESID 13 (R): H 8.673 8.673 9.358 -0.685 RESID 14 (C): HA 5.568 5.568 4.686 0.882 RESID 14 (C): CA 55.443 55.443 58.067 -2.624 RESID 14 (C): CB 48.220 48.220 27.093 21.128 RESID 14 (C): H 9.104 9.104 8.674 0.430 RESID 15 (I): HA 4.415 4.415 4.529 -0.114 RESID 15 (I): CA 60.372 60.372 59.072 1.300 RESID 15 (I): CB 40.434 40.434 41.096 -0.662 RESID 15 (I): H 8.794 8.794 9.069 -0.275 RESID 16 (C): HA 5.538 5.538 5.315 0.223 RESID 16 (C): CA 55.530 55.530 57.837 -2.307 RESID 16 (C): CB 47.986 47.986 28.203 19.783 RESID 16 (C): H 9.127 9.127 8.552 0.575 RESID 17 (T): HA 4.454 4.454 4.633 -0.179 RESID 17 (T): CA 61.140 61.140 60.722 0.418 RESID 17 (T): CB 70.290 70.290 70.480 -0.190 RESID 17 (T): H 8.616 8.616 9.165 -0.549 N HA C CA CB H RESID 3 (C): ----- 0.133 ----- -2.087 19.366 0.032 RESID 4 (R): ----- -0.028 ----- 0.263 -0.462 -0.537 RESID 5 (C): ----- 0.326 ----- -2.330 21.037 0.355 RESID 6 (L): ----- -0.192 ----- 0.692 -1.947 -0.555 RESID 7 (C): ----- 0.211 ----- -1.835 17.506 0.546 RESID 8 (R): ----- 0.008 ----- -0.174 0.256 -0.268 RESID 9 (R): ----- -0.118 ----- -0.335 -0.698 0.298 RESID 10 (G): ----- ----- ----- 0.407 ----- 0.484 RESID 11 (V): ----- 0.084 ----- 0.280 1.304 0.170 RESID 12 (C): ----- 0.577 ----- -3.023 19.973 0.237 RESID 13 (R): ----- -0.082 ----- 1.309 -1.683 -0.685 RESID 14 (C): ----- 0.882 ----- -2.624 21.128 0.430 RESID 15 (I): ----- -0.114 ----- 1.300 -0.662 -0.275 RESID 16 (C): ----- 0.223 ----- -2.307 19.783 0.575 RESID 17 (T): ----- -0.179 ----- 0.418 -0.190 -0.549 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 17 Average Difference: -0.139 +/- 0.300 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: 1.577 ppm Count: 16 Average Difference: 0.682 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 12.625 ppm Count: 15 Average Difference: -7.344 +/- 10.630 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 16 Average Difference: -0.011 +/- 0.437 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.985 0.021 RESID 2 (D): CA 51.831 51.831 52.990 -1.159 RESID 2 (D): CB 39.095 39.095 43.504 -4.409 RESID 2 (D): H 7.917 7.917 7.867 0.050 RESID 3 (C): HA 5.420 5.420 5.125 0.295 RESID 3 (C): CA 55.810 55.810 57.817 -2.007 RESID 3 (C): CB 47.083 47.083 28.946 18.137 RESID 3 (C): H 8.877 8.877 8.933 -0.056 RESID 4 (R): HA 4.698 4.698 4.723 -0.025 RESID 4 (R): CA 55.074 55.074 55.684 -0.610 RESID 4 (R): CB 32.564 32.564 33.824 -1.260 RESID 4 (R): H 8.714 8.714 9.169 -0.455 RESID 5 (C): HA 5.549 5.549 5.258 0.291 RESID 5 (C): CA 55.553 55.553 57.742 -2.189 RESID 5 (C): CB 48.244 48.244 27.010 21.234 RESID 5 (C): H 9.066 9.066 8.726 0.340 RESID 6 (L): HA 4.720 4.720 4.880 -0.160 RESID 6 (L): CA 54.488 54.488 53.901 0.587 RESID 6 (L): CB 44.523 44.523 46.371 -1.848 RESID 6 (L): H 8.697 8.697 9.173 -0.476 RESID 7 (C): HA 5.544 5.544 5.518 0.026 RESID 7 (C): CA 55.427 55.427 57.262 -1.835 RESID 7 (C): CB 48.082 48.082 29.474 18.608 RESID 7 (C): H 9.116 9.116 8.500 0.616 RESID 8 (R): HA 4.535 4.535 4.563 -0.028 RESID 8 (R): CA 55.650 55.650 55.459 0.191 RESID 8 (R): CB 32.914 32.914 32.119 0.795 RESID 8 (R): H 8.689 8.689 9.012 -0.323 RESID 9 (R): HA 3.930 3.930 4.021 -0.091 RESID 9 (R): CA 57.038 57.038 56.707 0.331 RESID 9 (R): CB 28.140 28.140 28.676 -0.536 RESID 9 (R): H 9.555 9.555 9.172 0.383 RESID 10 (G): CA 45.384 45.384 44.735 0.649 RESID 10 (G): H 8.683 8.683 8.061 0.622 RESID 11 (V): HA 4.321 4.321 4.224 0.097 RESID 11 (V): CA 61.733 61.733 61.712 0.021 RESID 11 (V): CB 33.527 33.527 31.678 1.849 RESID 11 (V): H 7.804 7.804 7.802 0.002 RESID 12 (C): HA 5.513 5.513 5.015 0.498 RESID 12 (C): CA 55.335 55.335 58.344 -3.009 RESID 12 (C): CB 48.010 48.010 27.381 20.629 RESID 12 (C): H 9.040 9.040 9.000 0.040 RESID 13 (R): HA 4.704 4.704 4.757 -0.053 RESID 13 (R): CA 55.056 55.056 55.242 -0.186 RESID 13 (R): CB 32.441 32.441 34.366 -1.925 RESID 13 (R): H 8.673 8.673 9.257 -0.584 RESID 14 (C): HA 5.568 5.568 4.764 0.804 RESID 14 (C): CA 55.443 55.443 59.251 -3.808 RESID 14 (C): CB 48.220 48.220 25.831 22.389 RESID 14 (C): H 9.104 9.104 8.880 0.224 RESID 15 (I): HA 4.415 4.415 4.636 -0.221 RESID 15 (I): CA 60.372 60.372 60.006 0.366 RESID 15 (I): CB 40.434 40.434 42.416 -1.982 RESID 15 (I): H 8.794 8.794 8.915 -0.121 RESID 16 (C): HA 5.538 5.538 5.277 0.261 RESID 16 (C): CA 55.530 55.530 57.793 -2.263 RESID 16 (C): CB 47.986 47.986 29.542 18.444 RESID 16 (C): H 9.127 9.127 8.738 0.389 RESID 17 (T): HA 4.454 4.454 4.589 -0.135 RESID 17 (T): CA 61.140 61.140 62.000 -0.860 RESID 17 (T): CB 70.290 70.290 71.733 -1.443 RESID 17 (T): H 8.616 8.616 9.170 -0.554 N HA C CA CB H RESID 3 (C): ----- 0.295 ----- -2.007 18.137 -0.056 RESID 4 (R): ----- -0.025 ----- -0.610 -1.260 -0.455 RESID 5 (C): ----- 0.291 ----- -2.189 21.234 0.340 RESID 6 (L): ----- -0.160 ----- 0.587 -1.848 -0.476 RESID 7 (C): ----- 0.026 ----- -1.835 18.608 0.616 RESID 8 (R): ----- -0.028 ----- 0.191 0.795 -0.323 RESID 9 (R): ----- -0.091 ----- 0.331 -0.536 0.383 RESID 10 (G): ----- ----- ----- 0.649 ----- 0.622 RESID 11 (V): ----- 0.097 ----- 0.021 1.849 0.002 RESID 12 (C): ----- 0.498 ----- -3.009 20.629 0.040 RESID 13 (R): ----- -0.053 ----- -0.186 -1.925 -0.584 RESID 14 (C): ----- 0.804 ----- -3.808 22.389 0.224 RESID 15 (I): ----- -0.221 ----- 0.366 -1.982 -0.121 RESID 16 (C): ----- 0.261 ----- -2.263 18.444 0.389 RESID 17 (T): ----- -0.135 ----- -0.860 -1.443 -0.554 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 17 Average Difference: -0.129 +/- 0.287 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: 1.666 ppm Count: 16 Average Difference: 0.986 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 12.732 ppm Count: 15 Average Difference: -7.246 +/- 10.837 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 16 Average Difference: -0.006 +/- 0.403 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.983 0.023 RESID 2 (D): CA 51.831 51.831 53.190 -1.359 RESID 2 (D): CB 39.095 39.095 43.647 -4.552 RESID 2 (D): H 7.917 7.917 7.868 0.049 RESID 3 (C): HA 5.420 5.420 5.032 0.388 RESID 3 (C): CA 55.810 55.810 58.061 -2.251 RESID 3 (C): CB 47.083 47.083 27.870 19.213 RESID 3 (C): H 8.877 8.877 8.902 -0.025 RESID 4 (R): HA 4.698 4.698 4.894 -0.196 RESID 4 (R): CA 55.074 55.074 54.710 0.364 RESID 4 (R): CB 32.564 32.564 32.734 -0.170 RESID 4 (R): H 8.714 8.714 9.116 -0.402 RESID 5 (C): HA 5.549 5.549 5.357 0.192 RESID 5 (C): CA 55.553 55.553 57.790 -2.237 RESID 5 (C): CB 48.244 48.244 28.988 19.256 RESID 5 (C): H 9.066 9.066 8.593 0.473 RESID 6 (L): HA 4.720 4.720 5.069 -0.349 RESID 6 (L): CA 54.488 54.488 53.843 0.645 RESID 6 (L): CB 44.523 44.523 45.060 -0.537 RESID 6 (L): H 8.697 8.697 9.169 -0.472 RESID 7 (C): HA 5.544 5.544 5.547 -0.003 RESID 7 (C): CA 55.427 55.427 57.629 -2.202 RESID 7 (C): CB 48.082 48.082 29.913 18.169 RESID 7 (C): H 9.116 9.116 8.618 0.498 RESID 8 (R): HA 4.535 4.535 4.502 0.033 RESID 8 (R): CA 55.650 55.650 54.889 0.761 RESID 8 (R): CB 32.914 32.914 32.533 0.381 RESID 8 (R): H 8.689 8.689 9.013 -0.324 RESID 9 (R): HA 3.930 3.930 4.003 -0.073 RESID 9 (R): CA 57.038 57.038 57.340 -0.302 RESID 9 (R): CB 28.140 28.140 29.074 -0.934 RESID 9 (R): H 9.555 9.555 9.144 0.411 RESID 10 (G): CA 45.384 45.384 44.742 0.642 RESID 10 (G): H 8.683 8.683 8.177 0.506 RESID 11 (V): HA 4.321 4.321 4.469 -0.148 RESID 11 (V): CA 61.733 61.733 60.333 1.400 RESID 11 (V): CB 33.527 33.527 34.852 -1.325 RESID 11 (V): H 7.804 7.804 7.679 0.125 RESID 12 (C): HA 5.513 5.513 5.060 0.453 RESID 12 (C): CA 55.335 55.335 58.092 -2.757 RESID 12 (C): CB 48.010 48.010 26.835 21.175 RESID 12 (C): H 9.040 9.040 8.848 0.192 RESID 13 (R): HA 4.704 4.704 4.886 -0.182 RESID 13 (R): CA 55.056 55.056 54.429 0.627 RESID 13 (R): CB 32.441 32.441 32.643 -0.202 RESID 13 (R): H 8.673 8.673 9.356 -0.683 RESID 14 (C): HA 5.568 5.568 5.227 0.341 RESID 14 (C): CA 55.443 55.443 58.311 -2.868 RESID 14 (C): CB 48.220 48.220 28.225 19.995 RESID 14 (C): H 9.104 9.104 8.583 0.521 RESID 15 (I): HA 4.415 4.415 4.489 -0.074 RESID 15 (I): CA 60.372 60.372 60.163 0.209 RESID 15 (I): CB 40.434 40.434 42.518 -2.084 RESID 15 (I): H 8.794 8.794 9.028 -0.234 RESID 16 (C): HA 5.538 5.538 4.917 0.621 RESID 16 (C): CA 55.530 55.530 58.252 -2.722 RESID 16 (C): CB 47.986 47.986 28.101 19.885 RESID 16 (C): H 9.127 9.127 8.846 0.281 RESID 17 (T): HA 4.454 4.454 4.599 -0.145 RESID 17 (T): CA 61.140 61.140 61.756 -0.616 RESID 17 (T): CB 70.290 70.290 72.028 -1.738 RESID 17 (T): H 8.616 8.616 9.058 -0.442 N HA C CA CB H RESID 3 (C): ----- 0.388 ----- -2.251 19.213 -0.025 RESID 4 (R): ----- -0.196 ----- 0.364 -0.170 -0.402 RESID 5 (C): ----- 0.192 ----- -2.237 19.256 0.473 RESID 6 (L): ----- -0.349 ----- 0.645 -0.537 -0.472 RESID 7 (C): ----- -0.003 ----- -2.202 18.169 0.498 RESID 8 (R): ----- 0.033 ----- 0.761 0.381 -0.324 RESID 9 (R): ----- -0.073 ----- -0.302 -0.934 0.411 RESID 10 (G): ----- ----- ----- 0.642 ----- 0.506 RESID 11 (V): ----- -0.148 ----- 1.400 -1.325 0.125 RESID 12 (C): ----- 0.453 ----- -2.757 21.175 0.192 RESID 13 (R): ----- -0.182 ----- 0.627 -0.202 -0.683 RESID 14 (C): ----- 0.341 ----- -2.868 19.995 0.521 RESID 15 (I): ----- -0.074 ----- 0.209 -2.084 -0.234 RESID 16 (C): ----- 0.621 ----- -2.722 19.885 0.281 RESID 17 (T): ----- -0.145 ----- -0.616 -1.738 -0.442 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 17 Average Difference: -0.083 +/- 0.288 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: 1.666 ppm Count: 16 Average Difference: 0.792 +/- 1.514 ppm DATA CS_STAT_INFO CB RMS: 12.503 ppm Count: 15 Average Difference: -7.102 +/- 10.651 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 16 Average Difference: -0.030 +/- 0.408 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.947 0.059 RESID 2 (D): CA 51.831 51.831 53.190 -1.359 RESID 2 (D): CB 39.095 39.095 43.672 -4.577 RESID 2 (D): H 7.917 7.917 7.808 0.109 RESID 3 (C): HA 5.420 5.420 5.005 0.415 RESID 3 (C): CA 55.810 55.810 58.375 -2.565 RESID 3 (C): CB 47.083 47.083 27.269 19.814 RESID 3 (C): H 8.877 8.877 8.982 -0.105 RESID 4 (R): HA 4.698 4.698 4.761 -0.063 RESID 4 (R): CA 55.074 55.074 55.400 -0.326 RESID 4 (R): CB 32.564 32.564 34.044 -1.480 RESID 4 (R): H 8.714 8.714 9.352 -0.638 RESID 5 (C): HA 5.549 5.549 5.263 0.286 RESID 5 (C): CA 55.553 55.553 58.775 -3.222 RESID 5 (C): CB 48.244 48.244 27.467 20.777 RESID 5 (C): H 9.066 9.066 8.804 0.262 RESID 6 (L): HA 4.720 4.720 4.885 -0.165 RESID 6 (L): CA 54.488 54.488 54.167 0.320 RESID 6 (L): CB 44.523 44.523 46.708 -2.185 RESID 6 (L): H 8.697 8.697 9.254 -0.557 RESID 7 (C): HA 5.544 5.544 5.547 -0.003 RESID 7 (C): CA 55.427 55.427 57.257 -1.830 RESID 7 (C): CB 48.082 48.082 29.819 18.264 RESID 7 (C): H 9.116 9.116 8.643 0.473 RESID 8 (R): HA 4.535 4.535 4.603 -0.068 RESID 8 (R): CA 55.650 55.650 54.567 1.083 RESID 8 (R): CB 32.914 32.914 32.592 0.322 RESID 8 (R): H 8.689 8.689 8.941 -0.252 RESID 9 (R): HA 3.930 3.930 4.020 -0.090 RESID 9 (R): CA 57.038 57.038 57.142 -0.104 RESID 9 (R): CB 28.140 28.140 28.980 -0.840 RESID 9 (R): H 9.555 9.555 9.058 0.497 RESID 10 (G): CA 45.384 45.384 44.699 0.685 RESID 10 (G): H 8.683 8.683 8.188 0.495 RESID 11 (V): HA 4.321 4.321 4.471 -0.150 RESID 11 (V): CA 61.733 61.733 60.701 1.032 RESID 11 (V): CB 33.527 33.527 34.439 -0.912 RESID 11 (V): H 7.804 7.804 7.698 0.106 RESID 12 (C): HA 5.513 5.513 4.969 0.544 RESID 12 (C): CA 55.335 55.335 58.274 -2.939 RESID 12 (C): CB 48.010 48.010 27.553 20.457 RESID 12 (C): H 9.040 9.040 8.810 0.230 RESID 13 (R): HA 4.704 4.704 4.800 -0.096 RESID 13 (R): CA 55.056 55.056 55.243 -0.187 RESID 13 (R): CB 32.441 32.441 33.684 -1.243 RESID 13 (R): H 8.673 8.673 9.194 -0.521 RESID 14 (C): HA 5.568 5.568 5.130 0.438 RESID 14 (C): CA 55.443 55.443 57.828 -2.385 RESID 14 (C): CB 48.220 48.220 27.311 20.909 RESID 14 (C): H 9.104 9.104 8.701 0.403 RESID 15 (I): HA 4.415 4.415 4.649 -0.234 RESID 15 (I): CA 60.372 60.372 59.386 0.986 RESID 15 (I): CB 40.434 40.434 41.861 -1.427 RESID 15 (I): H 8.794 8.794 9.083 -0.289 RESID 16 (C): HA 5.538 5.538 5.377 0.161 RESID 16 (C): CA 55.530 55.530 57.739 -2.209 RESID 16 (C): CB 47.986 47.986 28.183 19.803 RESID 16 (C): H 9.127 9.127 8.477 0.650 RESID 17 (T): HA 4.454 4.454 4.616 -0.162 RESID 17 (T): CA 61.140 61.140 61.112 0.028 RESID 17 (T): CB 70.290 70.290 70.734 -0.444 RESID 17 (T): H 8.616 8.616 9.113 -0.497 N HA C CA CB H RESID 3 (C): ----- 0.415 ----- -2.565 19.814 -0.105 RESID 4 (R): ----- -0.063 ----- -0.326 -1.480 -0.638 RESID 5 (C): ----- 0.286 ----- -3.222 20.777 0.262 RESID 6 (L): ----- -0.165 ----- 0.320 -2.185 -0.557 RESID 7 (C): ----- -0.003 ----- -1.830 18.264 0.473 RESID 8 (R): ----- -0.068 ----- 1.083 0.322 -0.252 RESID 9 (R): ----- -0.090 ----- -0.104 -0.840 0.497 RESID 10 (G): ----- ----- ----- 0.685 ----- 0.495 RESID 11 (V): ----- -0.150 ----- 1.032 -0.912 0.106 RESID 12 (C): ----- 0.544 ----- -2.939 20.457 0.230 RESID 13 (R): ----- -0.096 ----- -0.187 -1.243 -0.521 RESID 14 (C): ----- 0.438 ----- -2.385 20.909 0.403 RESID 15 (I): ----- -0.234 ----- 0.986 -1.427 -0.289 RESID 16 (C): ----- 0.161 ----- -2.209 19.803 0.650 RESID 17 (T): ----- -0.162 ----- 0.028 -0.444 -0.497 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 17 Average Difference: -0.082 +/- 0.263 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: 1.683 ppm Count: 16 Average Difference: 0.812 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 12.751 ppm Count: 15 Average Difference: -7.149 +/- 10.929 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 16 Average Difference: -0.023 +/- 0.434 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 4.954 0.052 RESID 2 (D): CA 51.831 51.831 53.218 -1.387 RESID 2 (D): CB 39.095 39.095 44.241 -5.146 RESID 2 (D): H 7.917 7.917 7.785 0.132 RESID 3 (C): HA 5.420 5.420 5.205 0.215 RESID 3 (C): CA 55.810 55.810 57.039 -1.229 RESID 3 (C): CB 47.083 47.083 31.188 15.895 RESID 3 (C): H 8.877 8.877 8.450 0.427 RESID 4 (R): HA 4.698 4.698 4.656 0.042 RESID 4 (R): CA 55.074 55.074 55.965 -0.891 RESID 4 (R): CB 32.564 32.564 32.703 -0.139 RESID 4 (R): H 8.714 8.714 8.881 -0.167 RESID 5 (C): HA 5.549 5.549 5.434 0.115 RESID 5 (C): CA 55.553 55.553 57.600 -2.047 RESID 5 (C): CB 48.244 48.244 27.862 20.382 RESID 5 (C): H 9.066 9.066 8.671 0.395 RESID 6 (L): HA 4.720 4.720 5.097 -0.377 RESID 6 (L): CA 54.488 54.488 53.795 0.693 RESID 6 (L): CB 44.523 44.523 44.931 -0.409 RESID 6 (L): H 8.697 8.697 9.140 -0.443 RESID 7 (C): HA 5.544 5.544 5.557 -0.013 RESID 7 (C): CA 55.427 55.427 57.997 -2.570 RESID 7 (C): CB 48.082 48.082 30.548 17.534 RESID 7 (C): H 9.116 9.116 8.447 0.669 RESID 8 (R): HA 4.535 4.535 4.519 0.016 RESID 8 (R): CA 55.650 55.650 56.282 -0.632 RESID 8 (R): CB 32.914 32.914 32.795 0.119 RESID 8 (R): H 8.689 8.689 9.102 -0.413 RESID 9 (R): HA 3.930 3.930 4.051 -0.121 RESID 9 (R): CA 57.038 57.038 57.096 -0.058 RESID 9 (R): CB 28.140 28.140 28.959 -0.819 RESID 9 (R): H 9.555 9.555 9.291 0.264 RESID 10 (G): CA 45.384 45.384 44.643 0.741 RESID 10 (G): H 8.683 8.683 8.307 0.376 RESID 11 (V): HA 4.321 4.321 4.228 0.093 RESID 11 (V): CA 61.733 61.733 61.620 0.113 RESID 11 (V): CB 33.527 33.527 32.810 0.717 RESID 11 (V): H 7.804 7.804 7.689 0.115 RESID 12 (C): HA 5.513 5.513 5.163 0.350 RESID 12 (C): CA 55.335 55.335 58.239 -2.904 RESID 12 (C): CB 48.010 48.010 27.104 20.906 RESID 12 (C): H 9.040 9.040 9.036 0.004 RESID 13 (R): HA 4.704 4.704 4.803 -0.099 RESID 13 (R): CA 55.056 55.056 55.243 -0.187 RESID 13 (R): CB 32.441 32.441 34.625 -2.184 RESID 13 (R): H 8.673 8.673 9.346 -0.673 RESID 14 (C): HA 5.568 5.568 5.014 0.554 RESID 14 (C): CA 55.443 55.443 58.325 -2.881 RESID 14 (C): CB 48.220 48.220 28.160 20.060 RESID 14 (C): H 9.104 9.104 8.856 0.248 RESID 15 (I): HA 4.415 4.415 4.374 0.041 RESID 15 (I): CA 60.372 60.372 59.387 0.985 RESID 15 (I): CB 40.434 40.434 37.688 2.746 RESID 15 (I): H 8.794 8.794 9.250 -0.456 RESID 16 (C): HA 5.538 5.538 5.063 0.475 RESID 16 (C): CA 55.530 55.530 57.839 -2.309 RESID 16 (C): CB 47.986 47.986 29.667 18.319 RESID 16 (C): H 9.127 9.127 8.987 0.140 RESID 17 (T): HA 4.454 4.454 4.643 -0.189 RESID 17 (T): CA 61.140 61.140 61.618 -0.478 RESID 17 (T): CB 70.290 70.290 71.013 -0.723 RESID 17 (T): H 8.616 8.616 9.222 -0.606 N HA C CA CB H RESID 3 (C): ----- 0.215 ----- -1.229 15.895 0.427 RESID 4 (R): ----- 0.042 ----- -0.891 -0.139 -0.167 RESID 5 (C): ----- 0.115 ----- -2.047 20.382 0.395 RESID 6 (L): ----- -0.377 ----- 0.693 -0.409 -0.443 RESID 7 (C): ----- -0.013 ----- -2.570 17.534 0.669 RESID 8 (R): ----- 0.016 ----- -0.632 0.119 -0.413 RESID 9 (R): ----- -0.121 ----- -0.058 -0.819 0.264 RESID 10 (G): ----- ----- ----- 0.741 ----- 0.376 RESID 11 (V): ----- 0.093 ----- 0.113 0.717 0.115 RESID 12 (C): ----- 0.350 ----- -2.904 20.906 0.004 RESID 13 (R): ----- -0.099 ----- -0.187 -2.184 -0.673 RESID 14 (C): ----- 0.554 ----- -2.881 20.060 0.248 RESID 15 (I): ----- 0.041 ----- 0.985 2.746 -0.456 RESID 16 (C): ----- 0.475 ----- -2.309 18.319 0.140 RESID 17 (T): ----- -0.189 ----- -0.478 -0.723 -0.606 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 17 Average Difference: -0.100 +/- 0.259 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: 1.577 ppm Count: 16 Average Difference: 0.940 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 12.087 ppm Count: 15 Average Difference: -7.151 +/- 10.087 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 16 Average Difference: -0.001 +/- 0.411 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 5.006 5.006 5.014 -0.008 RESID 2 (D): CA 51.831 51.831 53.013 -1.182 RESID 2 (D): CB 39.095 39.095 44.875 -5.780 RESID 2 (D): H 7.917 7.917 8.037 -0.120 RESID 3 (C): HA 5.420 5.420 5.232 0.188 RESID 3 (C): CA 55.810 55.810 57.451 -1.641 RESID 3 (C): CB 47.083 47.083 29.543 17.540 RESID 3 (C): H 8.877 8.877 8.554 0.323 RESID 4 (R): HA 4.698 4.698 4.738 -0.040 RESID 4 (R): CA 55.074 55.074 55.210 -0.136 RESID 4 (R): CB 32.564 32.564 33.526 -0.962 RESID 4 (R): H 8.714 8.714 9.373 -0.659 RESID 5 (C): HA 5.549 5.549 5.319 0.230 RESID 5 (C): CA 55.553 55.553 57.771 -2.218 RESID 5 (C): CB 48.244 48.244 27.490 20.754 RESID 5 (C): H 9.066 9.066 8.669 0.397 RESID 6 (L): HA 4.720 4.720 4.810 -0.090 RESID 6 (L): CA 54.488 54.488 54.508 -0.020 RESID 6 (L): CB 44.523 44.523 45.816 -1.294 RESID 6 (L): H 8.697 8.697 9.138 -0.441 RESID 7 (C): HA 5.544 5.544 5.275 0.269 RESID 7 (C): CA 55.427 55.427 57.464 -2.037 RESID 7 (C): CB 48.082 48.082 28.481 19.601 RESID 7 (C): H 9.116 9.116 8.418 0.698 RESID 8 (R): HA 4.535 4.535 4.574 -0.039 RESID 8 (R): CA 55.650 55.650 54.261 1.389 RESID 8 (R): CB 32.914 32.914 31.910 1.004 RESID 8 (R): H 8.689 8.689 9.050 -0.361 RESID 9 (R): HA 3.930 3.930 4.020 -0.090 RESID 9 (R): CA 57.038 57.038 56.493 0.545 RESID 9 (R): CB 28.140 28.140 28.556 -0.416 RESID 9 (R): H 9.555 9.555 9.081 0.474 RESID 10 (G): CA 45.384 45.384 44.725 0.659 RESID 10 (G): H 8.683 8.683 8.206 0.477 RESID 11 (V): HA 4.321 4.321 4.475 -0.154 RESID 11 (V): CA 61.733 61.733 60.398 1.335 RESID 11 (V): CB 33.527 33.527 34.167 -0.640 RESID 11 (V): H 7.804 7.804 7.759 0.045 RESID 12 (C): HA 5.513 5.513 4.824 0.689 RESID 12 (C): CA 55.335 55.335 58.418 -3.083 RESID 12 (C): CB 48.010 48.010 26.600 21.410 RESID 12 (C): H 9.040 9.040 8.882 0.158 RESID 13 (R): HA 4.704 4.704 4.819 -0.115 RESID 13 (R): CA 55.056 55.056 54.426 0.630 RESID 13 (R): CB 32.441 32.441 34.239 -1.798 RESID 13 (R): H 8.673 8.673 9.162 -0.489 RESID 14 (C): HA 5.568 5.568 4.849 0.719 RESID 14 (C): CA 55.443 55.443 58.022 -2.579 RESID 14 (C): CB 48.220 48.220 27.261 20.959 RESID 14 (C): H 9.104 9.104 8.671 0.433 RESID 15 (I): HA 4.415 4.415 4.628 -0.213 RESID 15 (I): CA 60.372 60.372 59.358 1.014 RESID 15 (I): CB 40.434 40.434 41.307 -0.873 RESID 15 (I): H 8.794 8.794 8.984 -0.190 RESID 16 (C): HA 5.538 5.538 5.357 0.181 RESID 16 (C): CA 55.530 55.530 57.688 -2.158 RESID 16 (C): CB 47.986 47.986 28.512 19.474 RESID 16 (C): H 9.127 9.127 8.472 0.655 RESID 17 (T): HA 4.454 4.454 4.634 -0.180 RESID 17 (T): CA 61.140 61.140 61.567 -0.427 RESID 17 (T): CB 70.290 70.290 71.821 -1.531 RESID 17 (T): H 8.616 8.616 9.202 -0.586 N HA C CA CB H RESID 3 (C): ----- 0.188 ----- -1.641 17.540 0.323 RESID 4 (R): ----- -0.040 ----- -0.136 -0.962 -0.659 RESID 5 (C): ----- 0.230 ----- -2.218 20.754 0.397 RESID 6 (L): ----- -0.090 ----- -0.020 -1.294 -0.441 RESID 7 (C): ----- 0.269 ----- -2.037 19.601 0.698 RESID 8 (R): ----- -0.039 ----- 1.389 1.004 -0.361 RESID 9 (R): ----- -0.090 ----- 0.545 -0.416 0.474 RESID 10 (G): ----- ----- ----- 0.659 ----- 0.477 RESID 11 (V): ----- -0.154 ----- 1.335 -0.640 0.045 RESID 12 (C): ----- 0.689 ----- -3.083 21.410 0.158 RESID 13 (R): ----- -0.115 ----- 0.630 -1.798 -0.489 RESID 14 (C): ----- 0.719 ----- -2.579 20.959 0.433 RESID 15 (I): ----- -0.213 ----- 1.014 -0.873 -0.190 RESID 16 (C): ----- 0.181 ----- -2.158 19.474 0.655 RESID 17 (T): ----- -0.180 ----- -0.427 -1.531 -0.586 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 17 Average Difference: -0.113 +/- 0.299 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: 1.582 ppm Count: 16 Average Difference: 0.619 +/- 1.503 ppm DATA CS_STAT_INFO CB RMS: 12.763 ppm Count: 15 Average Difference: -7.163 +/- 10.934 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 16 Average Difference: -0.051 +/- 0.461 ppm