For BMRB entry 17681: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.168 120.168 121.541 -1.373 RESID 2 (F): HA 4.795 4.795 4.881 -0.086 RESID 2 (F): CA 55.848 55.848 56.729 -0.881 RESID 2 (F): CB 39.777 39.777 40.288 -0.511 RESID 2 (F): H 8.111 8.111 8.263 -0.152 RESID 3 (P): HA 4.543 4.543 4.379 0.164 RESID 3 (P): CA 62.381 62.381 63.706 -1.325 RESID 3 (P): CB 32.059 32.059 32.047 0.012 RESID 4 (L): N 122.876 122.876 118.578 4.298 RESID 4 (L): HA 4.595 4.595 4.124 0.471 RESID 4 (L): CA 55.081 55.081 55.281 -0.199 RESID 4 (L): CB 42.364 42.364 42.099 0.265 RESID 4 (L): H 8.549 8.549 7.979 0.570 RESID 5 (S): N 121.367 121.367 115.765 5.602 RESID 5 (S): HA 4.441 4.441 4.591 -0.150 RESID 5 (S): CA 59.423 59.423 57.657 1.766 RESID 5 (S): CB 66.092 66.092 65.076 1.016 RESID 5 (S): H 9.307 9.307 8.513 0.794 RESID 6 (K): N 122.742 122.742 120.254 2.488 RESID 6 (K): HA 4.223 4.223 4.563 -0.340 RESID 6 (K): CA 54.220 54.220 54.937 -0.717 RESID 6 (K): CB 33.256 33.256 34.471 -1.215 RESID 6 (K): H 8.804 8.804 8.291 0.513 RESID 7 (E): N 120.659 120.659 118.422 2.237 RESID 7 (E): HA 3.266 3.266 3.914 -0.648 RESID 7 (E): CA 59.098 59.098 57.411 1.687 RESID 7 (E): CB 29.290 29.290 29.414 -0.124 RESID 7 (E): H 8.034 8.034 8.512 -0.478 RESID 8 (Y): N 116.938 116.938 117.813 -0.875 RESID 8 (Y): HA 3.935 3.935 4.699 -0.764 RESID 8 (Y): CA 60.557 60.557 58.484 2.072 RESID 8 (Y): CB 35.248 35.248 37.413 -2.165 RESID 8 (Y): H 9.324 9.324 8.887 0.437 RESID 9 (E): N 119.307 119.307 125.850 -6.543 RESID 9 (E): HA 4.507 4.507 4.405 0.102 RESID 9 (E): CA 55.436 55.436 56.333 -0.897 RESID 9 (E): CB 30.638 30.638 32.296 -1.658 RESID 9 (E): H 8.132 8.132 8.911 -0.779 RESID 10 (T): N 112.232 112.232 110.781 1.451 RESID 10 (T): HA 4.586 4.586 4.666 -0.080 RESID 10 (T): CA 61.753 61.753 62.290 -0.537 RESID 10 (T): CB 69.408 69.408 69.849 -0.441 RESID 10 (T): H 8.095 8.095 7.863 0.232 RESID 11 (C): N 119.943 119.943 120.116 -0.173 RESID 11 (C): HA 4.533 4.533 5.176 -0.643 RESID 11 (C): CA 55.588 55.588 57.285 -1.697 RESID 11 (C): CB 44.094 44.094 26.916 17.178 RESID 11 (C): H 8.344 8.344 8.337 0.007 RESID 12 (V): N 121.481 121.481 118.566 2.915 RESID 12 (V): HA 3.811 3.811 4.149 -0.338 RESID 12 (V): CA 63.381 63.381 62.032 1.349 RESID 12 (V): CB 32.099 32.099 32.475 -0.376 RESID 12 (V): H 7.402 7.402 7.372 0.030 RESID 13 (R): N 129.794 129.794 120.262 9.532 RESID 13 (R): HA 4.303 4.303 4.053 0.250 RESID 13 (R): CA 55.594 55.594 60.018 -4.424 RESID 13 (R): CB 29.255 29.255 27.906 1.349 RESID 13 (R): H 8.598 8.598 8.734 -0.136 RESID 14 (P): HA 4.555 4.555 4.036 0.519 RESID 14 (P): CA 63.969 63.969 63.163 0.806 RESID 14 (P): CB 33.342 33.342 30.978 2.364 RESID 15 (R): N 126.618 126.618 120.675 5.943 RESID 15 (R): HA 4.278 4.278 4.483 -0.205 RESID 15 (R): CA 56.888 56.888 54.581 2.307 RESID 15 (R): CB 30.539 30.539 30.141 0.398 RESID 15 (R): H 8.693 8.693 7.407 1.286 RESID 16 (K): N 119.478 119.478 120.108 -0.630 RESID 16 (K): HA 4.541 4.541 4.402 0.139 RESID 16 (K): CA 54.204 54.204 55.808 -1.604 RESID 16 (K): CB 36.222 36.222 31.899 4.323 RESID 16 (K): H 8.609 8.609 7.694 0.915 RESID 17 (C): N 117.793 117.793 125.264 -7.471 RESID 17 (C): HA 4.599 4.599 4.327 0.272 RESID 17 (C): CA 54.273 54.273 60.234 -5.962 RESID 17 (C): CB 39.626 39.626 26.029 13.597 RESID 17 (C): H 8.815 8.815 8.826 -0.011 RESID 18 (Q): N 125.666 125.666 126.964 -1.298 RESID 18 (Q): HA 4.268 4.268 4.261 0.007 RESID 18 (Q): CA 53.981 53.981 58.362 -4.381 RESID 18 (Q): CB 29.268 29.268 27.884 1.385 RESID 18 (Q): H 9.357 9.357 8.808 0.549 RESID 19 (P): CB 30.732 30.732 30.914 -0.182 RESID 20 (P): HA 4.666 4.666 4.417 0.249 RESID 20 (P): CA 64.107 64.107 63.067 1.040 RESID 20 (P): CB 32.510 32.510 30.058 2.452 RESID 21 (L): N 122.986 122.986 122.089 0.897 RESID 21 (L): HA 4.184 4.184 5.228 -1.044 RESID 21 (L): CA 55.562 55.562 52.852 2.710 RESID 21 (L): CB 41.751 41.751 45.184 -3.433 RESID 21 (L): H 8.711 8.711 7.997 0.714 RESID 22 (K): N 118.732 118.732 120.190 -1.458 RESID 22 (K): HA 4.544 4.544 4.585 -0.041 RESID 22 (K): CA 53.608 53.608 55.304 -1.696 RESID 22 (K): CB 36.331 36.331 34.676 1.655 RESID 22 (K): H 9.008 9.008 8.676 0.332 RESID 23 (C): N 123.466 123.466 122.803 0.663 RESID 23 (C): HA 4.710 4.710 4.622 0.088 RESID 23 (C): CB 40.073 40.073 29.314 10.759 RESID 23 (C): H 8.650 8.650 8.968 -0.318 RESID 24 (N): N 130.764 130.764 118.165 12.599 RESID 24 (N): HA 4.756 4.756 4.650 0.106 RESID 24 (N): CA 51.925 51.925 54.019 -2.094 RESID 24 (N): CB 38.905 38.905 39.203 -0.298 RESID 24 (N): H 8.862 8.862 8.828 0.034 RESID 25 (K): N 117.853 117.853 118.436 -0.583 RESID 25 (K): HA 4.022 4.022 4.349 -0.327 RESID 25 (K): CA 58.980 58.980 57.092 1.888 RESID 25 (K): CB 31.875 31.875 33.279 -1.404 RESID 25 (K): H 8.268 8.268 7.833 0.435 RESID 26 (A): N 122.085 122.085 122.655 -0.570 RESID 26 (A): HA 4.370 4.370 4.421 -0.051 RESID 26 (A): CA 51.595 51.595 52.671 -1.076 RESID 26 (A): CB 18.192 18.192 18.964 -0.772 RESID 26 (A): H 7.285 7.285 7.707 -0.422 RESID 27 (Q): N 112.592 112.592 115.796 -3.204 RESID 27 (Q): HA 3.827 3.827 4.034 -0.207 RESID 27 (Q): CA 57.322 57.322 56.620 0.702 RESID 27 (Q): CB 26.287 26.287 26.878 -0.591 RESID 27 (Q): H 8.217 8.217 7.883 0.334 RESID 28 (I): N 117.853 117.853 119.676 -1.823 RESID 28 (I): HA 4.631 4.631 4.318 0.313 RESID 28 (I): CA 59.430 59.430 60.968 -1.538 RESID 28 (I): CB 41.862 41.862 40.751 1.111 RESID 28 (I): H 7.727 7.727 8.350 -0.623 RESID 29 (C): N 121.223 121.223 118.416 2.807 RESID 29 (C): HA 4.965 4.965 4.273 0.692 RESID 29 (C): CA 54.759 54.759 60.631 -5.872 RESID 29 (C): CB 40.213 40.213 25.833 14.380 RESID 29 (C): H 8.151 8.151 8.453 -0.302 RESID 30 (V): N 117.790 117.790 119.144 -1.354 RESID 30 (V): HA 4.770 4.770 4.456 0.314 RESID 30 (V): CA 58.888 58.888 61.422 -2.534 RESID 30 (V): CB 36.172 36.172 35.584 0.588 RESID 30 (V): H 9.370 9.370 8.764 0.606 RESID 31 (D): N 122.993 122.993 115.766 7.227 RESID 31 (D): HA 4.745 4.745 4.975 -0.230 RESID 31 (D): CA 50.856 50.856 53.204 -2.348 RESID 31 (D): CB 42.340 42.340 40.990 1.350 RESID 31 (D): H 9.170 9.170 8.365 0.805 RESID 32 (P): HA 4.402 4.402 4.336 0.066 RESID 32 (P): CA 64.273 64.273 64.243 0.030 RESID 32 (P): CB 32.400 32.400 31.907 0.493 RESID 33 (K): N 118.066 118.066 119.739 -1.673 RESID 33 (K): HA 4.130 4.130 4.187 -0.057 RESID 33 (K): CA 57.578 57.578 58.252 -0.674 RESID 33 (K): H 8.457 8.457 8.396 0.061 RESID 34 (K): N 118.755 118.755 118.399 0.356 RESID 34 (K): HA 4.260 4.260 4.440 -0.180 RESID 34 (K): CA 56.803 56.803 56.112 0.691 RESID 34 (K): CB 33.071 33.071 33.438 -0.367 RESID 34 (K): H 7.784 7.784 7.711 0.073 RESID 35 (G): N 108.028 108.028 111.215 -3.187 RESID 35 (G): CA 45.450 45.450 44.737 0.713 RESID 35 (G): H 7.842 7.842 8.195 -0.353 N HA C CA CB H RESID 3 (P): ----- 0.164 ----- -1.325 0.012 ----- RESID 4 (L): 4.298 0.471 ----- -0.199 0.265 0.570 RESID 5 (S): 5.602 -0.150 ----- 1.766 1.016 0.794 RESID 6 (K): 2.488 -0.340 ----- -0.717 -1.215 0.513 RESID 7 (E): 2.237 -0.648 ----- 1.687 -0.124 -0.478 RESID 8 (Y): -0.875 -0.764 ----- 2.072 -2.165 0.437 RESID 9 (E): -6.543 0.102 ----- -0.897 -1.658 -0.779 RESID 10 (T): 1.451 -0.080 ----- -0.537 -0.441 0.232 RESID 11 (C): -0.173 -0.643 ----- -1.697 17.178 0.007 RESID 12 (V): 2.915 -0.338 ----- 1.349 -0.376 0.030 RESID 13 (R): 9.532 0.250 ----- -4.424 1.349 -0.136 RESID 14 (P): ----- 0.519 ----- 0.806 2.364 ----- RESID 15 (R): 5.943 -0.205 ----- 2.307 0.398 1.286 RESID 16 (K): -0.630 0.139 ----- -1.604 4.323 0.915 RESID 17 (C): -7.471 0.272 ----- -5.962 13.597 -0.011 RESID 18 (Q): -1.298 0.007 ----- -4.381 1.385 0.549 RESID 19 (P): ----- ----- ----- ----- -0.182 ----- RESID 20 (P): ----- 0.249 ----- 1.040 2.452 ----- RESID 21 (L): 0.897 -1.044 ----- 2.710 -3.433 0.714 RESID 22 (K): -1.458 -0.041 ----- -1.696 1.655 0.332 RESID 23 (C): 0.663 0.088 ----- ----- 10.759 -0.318 RESID 24 (N): 12.599 0.106 ----- -2.094 -0.298 0.034 RESID 25 (K): -0.583 -0.327 ----- 1.888 -1.404 0.435 RESID 26 (A): -0.570 -0.051 ----- -1.076 -0.772 -0.422 RESID 27 (Q): -3.204 -0.207 ----- 0.702 -0.591 0.334 RESID 28 (I): -1.823 0.313 ----- -1.538 1.111 -0.623 RESID 29 (C): 2.807 0.692 ----- -5.872 14.380 -0.302 RESID 30 (V): -1.354 0.314 ----- -2.534 0.588 0.606 RESID 31 (D): 7.227 -0.230 ----- -2.348 1.350 0.805 RESID 32 (P): ----- 0.066 ----- 0.030 0.493 ----- RESID 33 (K): -1.673 -0.057 ----- -0.674 ----- 0.061 RESID 34 (K): 0.356 -0.180 ----- 0.691 -0.367 0.073 RESID 35 (G): -3.187 ----- ----- 0.713 ----- -0.353 DATA CS_STAT_INFO N RMS: 4.365 ppm Count: 29 Average Difference: -0.924 +/- 4.342 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 32 Average Difference: 0.051 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.326 ppm Count: 32 Average Difference: 0.709 +/- 2.251 ppm DATA CS_STAT_INFO CB RMS: 5.210 ppm Count: 32 Average Difference: -1.911 +/- 4.925 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 29 Average Difference: -0.178 +/- 0.502 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.168 120.168 121.713 -1.545 RESID 2 (F): HA 4.795 4.795 4.668 0.127 RESID 2 (F): CA 55.848 55.848 55.136 0.712 RESID 2 (F): CB 39.777 39.777 39.762 0.015 RESID 2 (F): H 8.111 8.111 8.224 -0.113 RESID 3 (P): HA 4.543 4.543 4.575 -0.032 RESID 3 (P): CA 62.381 62.381 63.250 -0.869 RESID 3 (P): CB 32.059 32.059 31.215 0.844 RESID 4 (L): N 122.876 122.876 119.518 3.358 RESID 4 (L): HA 4.595 4.595 4.812 -0.217 RESID 4 (L): CA 55.081 55.081 54.504 0.577 RESID 4 (L): CB 42.364 42.364 43.527 -1.163 RESID 4 (L): H 8.549 8.549 8.143 0.406 RESID 5 (S): N 121.367 121.367 114.881 6.486 RESID 5 (S): HA 4.441 4.441 4.837 -0.396 RESID 5 (S): CA 59.423 59.423 56.892 2.531 RESID 5 (S): CB 66.092 66.092 65.419 0.673 RESID 5 (S): H 9.307 9.307 8.442 0.865 RESID 6 (K): N 122.742 122.742 120.695 2.047 RESID 6 (K): HA 4.223 4.223 4.473 -0.250 RESID 6 (K): CA 54.220 54.220 54.984 -0.764 RESID 6 (K): CB 33.256 33.256 33.799 -0.543 RESID 6 (K): H 8.804 8.804 8.212 0.592 RESID 7 (E): N 120.659 120.659 116.872 3.787 RESID 7 (E): HA 3.266 3.266 3.909 -0.643 RESID 7 (E): CA 59.098 59.098 57.689 1.409 RESID 7 (E): CB 29.290 29.290 29.346 -0.056 RESID 7 (E): H 8.034 8.034 8.451 -0.417 RESID 8 (Y): N 116.938 116.938 117.215 -0.277 RESID 8 (Y): HA 3.935 3.935 4.691 -0.756 RESID 8 (Y): CA 60.557 60.557 58.134 2.423 RESID 8 (Y): CB 35.248 35.248 37.562 -2.314 RESID 8 (Y): H 9.324 9.324 8.756 0.568 RESID 9 (E): N 119.307 119.307 127.047 -7.740 RESID 9 (E): HA 4.507 4.507 4.463 0.044 RESID 9 (E): CA 55.436 55.436 56.313 -0.877 RESID 9 (E): CB 30.638 30.638 31.789 -1.151 RESID 9 (E): H 8.132 8.132 9.010 -0.878 RESID 10 (T): N 112.232 112.232 111.609 0.623 RESID 10 (T): HA 4.586 4.586 4.720 -0.134 RESID 10 (T): CA 61.753 61.753 61.553 0.200 RESID 10 (T): CB 69.408 69.408 70.766 -1.358 RESID 10 (T): H 8.095 8.095 7.961 0.134 RESID 11 (C): N 119.943 119.943 123.285 -3.342 RESID 11 (C): HA 4.533 4.533 4.602 -0.069 RESID 11 (C): CA 55.588 55.588 59.923 -4.335 RESID 11 (C): CB 44.094 44.094 27.704 16.390 RESID 11 (C): H 8.344 8.344 8.652 -0.308 RESID 12 (V): N 121.481 121.481 116.316 5.165 RESID 12 (V): HA 3.811 3.811 3.643 0.168 RESID 12 (V): CA 63.381 63.381 63.136 0.245 RESID 12 (V): CB 32.099 32.099 31.424 0.675 RESID 12 (V): H 7.402 7.402 7.751 -0.349 RESID 13 (R): N 129.794 129.794 123.312 6.482 RESID 13 (R): HA 4.303 4.303 4.195 0.108 RESID 13 (R): CA 55.594 55.594 60.637 -5.043 RESID 13 (R): CB 29.255 29.255 29.090 0.165 RESID 13 (R): H 8.598 8.598 8.617 -0.019 RESID 14 (P): HA 4.555 4.555 4.235 0.320 RESID 14 (P): CA 63.969 63.969 64.656 -0.687 RESID 14 (P): CB 33.342 33.342 31.383 1.959 RESID 15 (R): N 126.618 126.618 117.573 9.045 RESID 15 (R): HA 4.278 4.278 4.389 -0.111 RESID 15 (R): CA 56.888 56.888 54.687 2.201 RESID 15 (R): CB 30.539 30.539 29.154 1.385 RESID 15 (R): H 8.693 8.693 8.008 0.685 RESID 16 (K): N 119.478 119.478 119.783 -0.305 RESID 16 (K): HA 4.541 4.541 4.206 0.335 RESID 16 (K): CA 54.204 54.204 57.307 -3.103 RESID 16 (K): CB 36.222 36.222 32.759 3.463 RESID 16 (K): H 8.609 8.609 7.281 1.328 RESID 17 (C): N 117.793 117.793 123.732 -5.939 RESID 17 (C): HA 4.599 4.599 4.348 0.251 RESID 17 (C): CA 54.273 54.273 59.754 -5.481 RESID 17 (C): CB 39.626 39.626 26.304 13.322 RESID 17 (C): H 8.815 8.815 8.856 -0.041 RESID 18 (Q): N 125.666 125.666 125.746 -0.080 RESID 18 (Q): HA 4.268 4.268 4.371 -0.103 RESID 18 (Q): CA 53.981 53.981 57.831 -3.850 RESID 18 (Q): CB 29.268 29.268 27.363 1.905 RESID 18 (Q): H 9.357 9.357 8.826 0.531 RESID 19 (P): CB 30.732 30.732 30.816 -0.084 RESID 20 (P): HA 4.666 4.666 4.405 0.261 RESID 20 (P): CA 64.107 64.107 63.152 0.955 RESID 20 (P): CB 32.510 32.510 30.906 1.604 RESID 21 (L): N 122.986 122.986 123.199 -0.213 RESID 21 (L): HA 4.184 4.184 5.132 -0.948 RESID 21 (L): CA 55.562 55.562 52.803 2.759 RESID 21 (L): CB 41.751 41.751 46.282 -4.531 RESID 21 (L): H 8.711 8.711 7.708 1.003 RESID 22 (K): N 118.732 118.732 119.981 -1.249 RESID 22 (K): HA 4.544 4.544 4.617 -0.073 RESID 22 (K): CA 53.608 53.608 55.314 -1.706 RESID 22 (K): CB 36.331 36.331 34.398 1.933 RESID 22 (K): H 9.008 9.008 8.811 0.197 RESID 23 (C): N 123.466 123.466 121.840 1.626 RESID 23 (C): HA 4.710 4.710 4.642 0.068 RESID 23 (C): CB 40.073 40.073 28.905 11.168 RESID 23 (C): H 8.650 8.650 9.039 -0.389 RESID 24 (N): N 130.764 130.764 117.860 12.904 RESID 24 (N): HA 4.756 4.756 4.744 0.012 RESID 24 (N): CA 51.925 51.925 54.133 -2.208 RESID 24 (N): CB 38.905 38.905 39.483 -0.579 RESID 24 (N): H 8.862 8.862 8.790 0.072 RESID 25 (K): N 117.853 117.853 117.839 0.014 RESID 25 (K): HA 4.022 4.022 4.362 -0.340 RESID 25 (K): CA 58.980 58.980 56.848 2.132 RESID 25 (K): CB 31.875 31.875 33.551 -1.676 RESID 25 (K): H 8.268 8.268 7.829 0.439 RESID 26 (A): N 122.085 122.085 122.951 -0.866 RESID 26 (A): HA 4.370 4.370 4.410 -0.040 RESID 26 (A): CA 51.595 51.595 51.940 -0.345 RESID 26 (A): CB 18.192 18.192 19.394 -1.202 RESID 26 (A): H 7.285 7.285 8.028 -0.743 RESID 27 (Q): N 112.592 112.592 115.482 -2.890 RESID 27 (Q): HA 3.827 3.827 4.030 -0.203 RESID 27 (Q): CA 57.322 57.322 56.603 0.719 RESID 27 (Q): CB 26.287 26.287 25.900 0.387 RESID 27 (Q): H 8.217 8.217 8.116 0.101 RESID 28 (I): N 117.853 117.853 119.587 -1.734 RESID 28 (I): HA 4.631 4.631 4.282 0.349 RESID 28 (I): CA 59.430 59.430 60.113 -0.683 RESID 28 (I): CB 41.862 41.862 40.368 1.494 RESID 28 (I): H 7.727 7.727 8.323 -0.596 RESID 29 (C): N 121.223 121.223 118.418 2.805 RESID 29 (C): HA 4.965 4.965 4.151 0.814 RESID 29 (C): CA 54.759 54.759 60.342 -5.583 RESID 29 (C): CB 40.213 40.213 25.761 14.452 RESID 29 (C): H 8.151 8.151 8.478 -0.327 RESID 30 (V): N 117.790 117.790 119.315 -1.525 RESID 30 (V): HA 4.770 4.770 4.506 0.264 RESID 30 (V): CA 58.888 58.888 60.361 -1.473 RESID 30 (V): CB 36.172 36.172 34.980 1.192 RESID 30 (V): H 9.370 9.370 8.836 0.534 RESID 31 (D): N 122.993 122.993 115.714 7.279 RESID 31 (D): HA 4.745 4.745 5.019 -0.274 RESID 31 (D): CA 50.856 50.856 53.121 -2.265 RESID 31 (D): CB 42.340 42.340 40.493 1.847 RESID 31 (D): H 9.170 9.170 8.412 0.758 RESID 32 (P): HA 4.402 4.402 4.409 -0.007 RESID 32 (P): CA 64.273 64.273 63.500 0.773 RESID 32 (P): CB 32.400 32.400 32.301 0.099 RESID 33 (K): N 118.066 118.066 118.689 -0.623 RESID 33 (K): HA 4.130 4.130 4.174 -0.044 RESID 33 (K): CA 57.578 57.578 57.934 -0.356 RESID 33 (K): H 8.457 8.457 8.142 0.315 RESID 34 (K): N 118.755 118.755 119.175 -0.420 RESID 34 (K): HA 4.260 4.260 4.503 -0.243 RESID 34 (K): CA 56.803 56.803 56.039 0.764 RESID 34 (K): CB 33.071 33.071 34.852 -1.782 RESID 34 (K): H 7.784 7.784 7.629 0.155 RESID 35 (G): N 108.028 108.028 112.828 -4.800 RESID 35 (G): CA 45.450 45.450 44.559 0.891 RESID 35 (G): H 7.842 7.842 8.362 -0.520 N HA C CA CB H RESID 3 (P): ----- -0.032 ----- -0.869 0.844 ----- RESID 4 (L): 3.358 -0.217 ----- 0.577 -1.163 0.406 RESID 5 (S): 6.486 -0.396 ----- 2.531 0.673 0.865 RESID 6 (K): 2.047 -0.250 ----- -0.764 -0.543 0.592 RESID 7 (E): 3.787 -0.643 ----- 1.409 -0.056 -0.417 RESID 8 (Y): -0.277 -0.756 ----- 2.423 -2.314 0.568 RESID 9 (E): -7.740 0.044 ----- -0.877 -1.151 -0.878 RESID 10 (T): 0.623 -0.134 ----- 0.200 -1.358 0.134 RESID 11 (C): -3.342 -0.069 ----- -4.335 16.390 -0.308 RESID 12 (V): 5.165 0.168 ----- 0.245 0.675 -0.349 RESID 13 (R): 6.482 0.108 ----- -5.043 0.165 -0.019 RESID 14 (P): ----- 0.320 ----- -0.687 1.959 ----- RESID 15 (R): 9.045 -0.111 ----- 2.201 1.385 0.685 RESID 16 (K): -0.305 0.335 ----- -3.103 3.463 1.328 RESID 17 (C): -5.939 0.251 ----- -5.481 13.322 -0.041 RESID 18 (Q): -0.080 -0.103 ----- -3.850 1.905 0.531 RESID 19 (P): ----- ----- ----- ----- -0.084 ----- RESID 20 (P): ----- 0.261 ----- 0.955 1.604 ----- RESID 21 (L): -0.213 -0.948 ----- 2.759 -4.531 1.003 RESID 22 (K): -1.249 -0.073 ----- -1.706 1.933 0.197 RESID 23 (C): 1.626 0.068 ----- ----- 11.168 -0.389 RESID 24 (N): 12.904 0.012 ----- -2.208 -0.579 0.072 RESID 25 (K): 0.014 -0.340 ----- 2.132 -1.676 0.439 RESID 26 (A): -0.866 -0.040 ----- -0.345 -1.202 -0.743 RESID 27 (Q): -2.890 -0.203 ----- 0.719 0.387 0.101 RESID 28 (I): -1.734 0.349 ----- -0.683 1.494 -0.596 RESID 29 (C): 2.805 0.814 ----- -5.583 14.452 -0.327 RESID 30 (V): -1.525 0.264 ----- -1.473 1.192 0.534 RESID 31 (D): 7.279 -0.274 ----- -2.265 1.847 0.758 RESID 32 (P): ----- -0.007 ----- 0.773 0.099 ----- RESID 33 (K): -0.623 -0.044 ----- -0.356 ----- 0.315 RESID 34 (K): -0.420 -0.243 ----- 0.764 -1.782 0.155 RESID 35 (G): -4.800 ----- ----- 0.891 ----- -0.520 DATA CS_STAT_INFO N RMS: 4.554 ppm Count: 29 Average Difference: -0.968 +/- 4.528 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 32 Average Difference: 0.055 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.397 ppm Count: 32 Average Difference: 0.635 +/- 2.348 ppm DATA CS_STAT_INFO CB RMS: 5.168 ppm Count: 32 Average Difference: -1.829 +/- 4.911 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 29 Average Difference: -0.137 +/- 0.548 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.168 120.168 121.547 -1.379 RESID 2 (F): HA 4.795 4.795 4.924 -0.129 RESID 2 (F): CA 55.848 55.848 56.205 -0.357 RESID 2 (F): CB 39.777 39.777 39.789 -0.012 RESID 2 (F): H 8.111 8.111 8.510 -0.399 RESID 3 (P): HA 4.543 4.543 4.376 0.167 RESID 3 (P): CA 62.381 62.381 63.654 -1.273 RESID 3 (P): CB 32.059 32.059 32.137 -0.078 RESID 4 (L): N 122.876 122.876 114.916 7.960 RESID 4 (L): HA 4.595 4.595 3.990 0.605 RESID 4 (L): CA 55.081 55.081 55.944 -0.863 RESID 4 (L): CB 42.364 42.364 40.996 1.368 RESID 4 (L): H 8.549 8.549 7.987 0.562 RESID 5 (S): N 121.367 121.367 113.138 8.229 RESID 5 (S): HA 4.441 4.441 4.497 -0.056 RESID 5 (S): CA 59.423 59.423 57.840 1.583 RESID 5 (S): CB 66.092 66.092 65.450 0.642 RESID 5 (S): H 9.307 9.307 8.341 0.966 RESID 6 (K): N 122.742 122.742 125.086 -2.344 RESID 6 (K): HA 4.223 4.223 4.331 -0.108 RESID 6 (K): CA 54.220 54.220 56.152 -1.932 RESID 6 (K): CB 33.256 33.256 33.038 0.218 RESID 6 (K): H 8.804 8.804 8.210 0.594 RESID 7 (E): N 120.659 120.659 117.839 2.820 RESID 7 (E): HA 3.266 3.266 3.877 -0.611 RESID 7 (E): CA 59.098 59.098 57.158 1.940 RESID 7 (E): CB 29.290 29.290 29.520 -0.230 RESID 7 (E): H 8.034 8.034 8.506 -0.472 RESID 8 (Y): N 116.938 116.938 116.608 0.330 RESID 8 (Y): HA 3.935 3.935 4.367 -0.432 RESID 8 (Y): CA 60.557 60.557 58.065 2.492 RESID 8 (Y): CB 35.248 35.248 37.941 -2.693 RESID 8 (Y): H 9.324 9.324 8.309 1.015 RESID 9 (E): N 119.307 119.307 126.343 -7.036 RESID 9 (E): HA 4.507 4.507 4.338 0.169 RESID 9 (E): CA 55.436 55.436 56.205 -0.769 RESID 9 (E): CB 30.638 30.638 30.067 0.571 RESID 9 (E): H 8.132 8.132 8.594 -0.462 RESID 10 (T): N 112.232 112.232 111.960 0.272 RESID 10 (T): HA 4.586 4.586 4.051 0.535 RESID 10 (T): CA 61.753 61.753 63.168 -1.415 RESID 10 (T): CB 69.408 69.408 67.103 2.304 RESID 10 (T): H 8.095 8.095 7.882 0.213 RESID 11 (C): N 119.943 119.943 119.251 0.692 RESID 11 (C): HA 4.533 4.533 4.689 -0.156 RESID 11 (C): CA 55.588 55.588 56.349 -0.761 RESID 11 (C): CB 44.094 44.094 24.904 19.190 RESID 11 (C): H 8.344 8.344 8.248 0.096 RESID 12 (V): N 121.481 121.481 121.201 0.280 RESID 12 (V): HA 3.811 3.811 4.182 -0.371 RESID 12 (V): CA 63.381 63.381 60.385 2.997 RESID 12 (V): CB 32.099 32.099 32.245 -0.146 RESID 12 (V): H 7.402 7.402 7.899 -0.497 RESID 13 (R): N 129.794 129.794 120.691 9.103 RESID 13 (R): HA 4.303 4.303 4.090 0.213 RESID 13 (R): CA 55.594 55.594 61.200 -5.606 RESID 13 (R): CB 29.255 29.255 27.957 1.298 RESID 13 (R): H 8.598 8.598 8.764 -0.166 RESID 14 (P): HA 4.555 4.555 4.110 0.445 RESID 14 (P): CA 63.969 63.969 63.747 0.222 RESID 14 (P): CB 33.342 33.342 31.230 2.112 RESID 15 (R): N 126.618 126.618 117.231 9.387 RESID 15 (R): HA 4.278 4.278 4.357 -0.079 RESID 15 (R): CA 56.888 56.888 53.829 3.059 RESID 15 (R): CB 30.539 30.539 30.383 0.156 RESID 15 (R): H 8.693 8.693 7.432 1.261 RESID 16 (K): N 119.478 119.478 121.350 -1.872 RESID 16 (K): HA 4.541 4.541 4.106 0.435 RESID 16 (K): CA 54.204 54.204 57.192 -2.988 RESID 16 (K): CB 36.222 36.222 32.734 3.488 RESID 16 (K): H 8.609 8.609 7.300 1.309 RESID 17 (C): N 117.793 117.793 126.075 -8.282 RESID 17 (C): HA 4.599 4.599 4.364 0.235 RESID 17 (C): CA 54.273 54.273 60.711 -6.438 RESID 17 (C): CB 39.626 39.626 25.582 14.044 RESID 17 (C): H 8.815 8.815 8.992 -0.177 RESID 18 (Q): N 125.666 125.666 125.784 -0.118 RESID 18 (Q): HA 4.268 4.268 4.198 0.070 RESID 18 (Q): CA 53.981 53.981 58.323 -4.342 RESID 18 (Q): CB 29.268 29.268 27.053 2.215 RESID 18 (Q): H 9.357 9.357 8.746 0.611 RESID 19 (P): CB 30.732 30.732 30.839 -0.107 RESID 20 (P): HA 4.666 4.666 4.400 0.266 RESID 20 (P): CA 64.107 64.107 63.013 1.094 RESID 20 (P): CB 32.510 32.510 30.308 2.203 RESID 21 (L): N 122.986 122.986 122.003 0.983 RESID 21 (L): HA 4.184 4.184 4.698 -0.514 RESID 21 (L): CA 55.562 55.562 52.633 2.929 RESID 21 (L): CB 41.751 41.751 45.054 -3.303 RESID 21 (L): H 8.711 8.711 7.862 0.849 RESID 22 (K): N 118.732 118.732 120.004 -1.272 RESID 22 (K): HA 4.544 4.544 4.505 0.039 RESID 22 (K): CA 53.608 53.608 54.987 -1.379 RESID 22 (K): CB 36.331 36.331 34.538 1.793 RESID 22 (K): H 9.008 9.008 8.787 0.221 RESID 23 (C): N 123.466 123.466 123.488 -0.022 RESID 23 (C): HA 4.710 4.710 4.618 0.092 RESID 23 (C): CB 40.073 40.073 29.300 10.773 RESID 23 (C): H 8.650 8.650 8.912 -0.262 RESID 24 (N): N 130.764 130.764 118.535 12.229 RESID 24 (N): HA 4.756 4.756 4.973 -0.217 RESID 24 (N): CA 51.925 51.925 54.008 -2.083 RESID 24 (N): CB 38.905 38.905 39.642 -0.737 RESID 24 (N): H 8.862 8.862 8.748 0.114 RESID 25 (K): N 117.853 117.853 116.989 0.864 RESID 25 (K): HA 4.022 4.022 4.565 -0.543 RESID 25 (K): CA 58.980 58.980 56.719 2.261 RESID 25 (K): CB 31.875 31.875 33.398 -1.522 RESID 25 (K): H 8.268 8.268 8.091 0.177 RESID 26 (A): N 122.085 122.085 123.678 -1.593 RESID 26 (A): HA 4.370 4.370 4.439 -0.069 RESID 26 (A): CA 51.595 51.595 52.473 -0.878 RESID 26 (A): CB 18.192 18.192 18.583 -0.391 RESID 26 (A): H 7.285 7.285 7.784 -0.499 RESID 27 (Q): N 112.592 112.592 115.114 -2.522 RESID 27 (Q): HA 3.827 3.827 4.023 -0.196 RESID 27 (Q): CA 57.322 57.322 56.505 0.817 RESID 27 (Q): CB 26.287 26.287 26.986 -0.699 RESID 27 (Q): H 8.217 8.217 7.947 0.270 RESID 28 (I): N 117.853 117.853 118.577 -0.724 RESID 28 (I): HA 4.631 4.631 4.284 0.347 RESID 28 (I): CA 59.430 59.430 60.557 -1.127 RESID 28 (I): CB 41.862 41.862 40.617 1.245 RESID 28 (I): H 7.727 7.727 8.478 -0.751 RESID 29 (C): N 121.223 121.223 117.433 3.790 RESID 29 (C): HA 4.965 4.965 4.259 0.706 RESID 29 (C): CA 54.759 54.759 60.150 -5.391 RESID 29 (C): CB 40.213 40.213 25.774 14.439 RESID 29 (C): H 8.151 8.151 8.489 -0.338 RESID 30 (V): N 117.790 117.790 117.704 0.086 RESID 30 (V): HA 4.770 4.770 4.384 0.386 RESID 30 (V): CA 58.888 58.888 60.767 -1.879 RESID 30 (V): CB 36.172 36.172 35.129 1.043 RESID 30 (V): H 9.370 9.370 8.702 0.668 RESID 31 (D): N 122.993 122.993 117.946 5.047 RESID 31 (D): HA 4.745 4.745 4.886 -0.141 RESID 31 (D): CA 50.856 50.856 53.203 -2.347 RESID 31 (D): CB 42.340 42.340 43.470 -1.130 RESID 31 (D): H 9.170 9.170 8.289 0.881 RESID 32 (P): HA 4.402 4.402 4.381 0.021 RESID 32 (P): CA 64.273 64.273 63.995 0.278 RESID 32 (P): CB 32.400 32.400 32.403 -0.003 RESID 33 (K): N 118.066 118.066 120.486 -2.420 RESID 33 (K): HA 4.130 4.130 4.130 0.000 RESID 33 (K): CA 57.578 57.578 58.363 -0.785 RESID 33 (K): H 8.457 8.457 8.500 -0.043 RESID 34 (K): N 118.755 118.755 118.848 -0.093 RESID 34 (K): HA 4.260 4.260 4.434 -0.174 RESID 34 (K): CA 56.803 56.803 56.296 0.507 RESID 34 (K): CB 33.071 33.071 32.594 0.476 RESID 34 (K): H 7.784 7.784 8.031 -0.247 RESID 35 (G): N 108.028 108.028 111.099 -3.071 RESID 35 (G): CA 45.450 45.450 45.022 0.428 RESID 35 (G): H 7.842 7.842 7.970 -0.128 N HA C CA CB H RESID 3 (P): ----- 0.167 ----- -1.273 -0.078 ----- RESID 4 (L): 7.960 0.605 ----- -0.863 1.368 0.562 RESID 5 (S): 8.229 -0.056 ----- 1.583 0.642 0.966 RESID 6 (K): -2.344 -0.108 ----- -1.932 0.218 0.594 RESID 7 (E): 2.820 -0.611 ----- 1.940 -0.230 -0.472 RESID 8 (Y): 0.330 -0.432 ----- 2.492 -2.693 1.015 RESID 9 (E): -7.036 0.169 ----- -0.769 0.571 -0.462 RESID 10 (T): 0.272 0.535 ----- -1.415 2.304 0.213 RESID 11 (C): 0.692 -0.156 ----- -0.761 19.190 0.096 RESID 12 (V): 0.280 -0.371 ----- 2.997 -0.146 -0.497 RESID 13 (R): 9.103 0.213 ----- -5.606 1.298 -0.166 RESID 14 (P): ----- 0.445 ----- 0.222 2.112 ----- RESID 15 (R): 9.387 -0.079 ----- 3.059 0.156 1.261 RESID 16 (K): -1.872 0.435 ----- -2.988 3.488 1.309 RESID 17 (C): -8.282 0.235 ----- -6.438 14.044 -0.177 RESID 18 (Q): -0.118 0.070 ----- -4.342 2.215 0.611 RESID 19 (P): ----- ----- ----- ----- -0.107 ----- RESID 20 (P): ----- 0.266 ----- 1.094 2.203 ----- RESID 21 (L): 0.983 -0.514 ----- 2.929 -3.303 0.849 RESID 22 (K): -1.272 0.039 ----- -1.379 1.793 0.221 RESID 23 (C): -0.022 0.092 ----- ----- 10.773 -0.262 RESID 24 (N): 12.229 -0.217 ----- -2.083 -0.737 0.114 RESID 25 (K): 0.864 -0.543 ----- 2.261 -1.522 0.177 RESID 26 (A): -1.593 -0.069 ----- -0.878 -0.391 -0.499 RESID 27 (Q): -2.522 -0.196 ----- 0.817 -0.699 0.270 RESID 28 (I): -0.724 0.347 ----- -1.127 1.245 -0.751 RESID 29 (C): 3.790 0.706 ----- -5.391 14.439 -0.338 RESID 30 (V): 0.086 0.386 ----- -1.879 1.043 0.668 RESID 31 (D): 5.047 -0.141 ----- -2.347 -1.130 0.881 RESID 32 (P): ----- 0.021 ----- 0.278 -0.003 ----- RESID 33 (K): -2.420 0.000 ----- -0.785 ----- -0.043 RESID 34 (K): -0.093 -0.174 ----- 0.507 0.476 -0.247 RESID 35 (G): -3.071 ----- ----- 0.428 ----- -0.128 DATA CS_STAT_INFO N RMS: 4.760 ppm Count: 29 Average Difference: -1.011 +/- 4.734 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 32 Average Difference: -0.029 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.525 ppm Count: 32 Average Difference: 0.688 +/- 2.468 ppm DATA CS_STAT_INFO CB RMS: 5.464 ppm Count: 32 Average Difference: -2.142 +/- 5.107 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 29 Average Difference: -0.185 +/- 0.581 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.168 120.168 120.207 -0.039 RESID 2 (F): HA 4.795 4.795 4.374 0.421 RESID 2 (F): CA 55.848 55.848 56.924 -1.076 RESID 2 (F): CB 39.777 39.777 37.605 2.172 RESID 2 (F): H 8.111 8.111 7.618 0.493 RESID 3 (P): HA 4.543 4.543 4.456 0.087 RESID 3 (P): CA 62.381 62.381 63.124 -0.743 RESID 3 (P): CB 32.059 32.059 30.320 1.739 RESID 4 (L): N 122.876 122.876 121.000 1.876 RESID 4 (L): HA 4.595 4.595 4.828 -0.233 RESID 4 (L): CA 55.081 55.081 53.419 1.662 RESID 4 (L): CB 42.364 42.364 42.385 -0.021 RESID 4 (L): H 8.549 8.549 7.826 0.723 RESID 5 (S): N 121.367 121.367 114.912 6.455 RESID 5 (S): HA 4.441 4.441 4.318 0.123 RESID 5 (S): CA 59.423 59.423 60.155 -0.732 RESID 5 (S): CB 66.092 66.092 63.431 2.661 RESID 5 (S): H 9.307 9.307 8.301 1.006 RESID 6 (K): N 122.742 122.742 120.188 2.554 RESID 6 (K): HA 4.223 4.223 4.603 -0.380 RESID 6 (K): CA 54.220 54.220 54.444 -0.224 RESID 6 (K): CB 33.256 33.256 34.648 -1.392 RESID 6 (K): H 8.804 8.804 7.972 0.832 RESID 7 (E): N 120.659 120.659 120.130 0.529 RESID 7 (E): HA 3.266 3.266 4.032 -0.766 RESID 7 (E): CA 59.098 59.098 58.218 0.880 RESID 7 (E): CB 29.290 29.290 29.688 -0.398 RESID 7 (E): H 8.034 8.034 8.327 -0.293 RESID 8 (Y): N 116.938 116.938 125.306 -8.368 RESID 8 (Y): HA 3.935 3.935 4.033 -0.098 RESID 8 (Y): CA 60.557 60.557 60.010 0.547 RESID 8 (Y): CB 35.248 35.248 36.856 -1.608 RESID 8 (Y): H 9.324 9.324 8.939 0.385 RESID 9 (E): N 119.307 119.307 121.128 -1.821 RESID 9 (E): HA 4.507 4.507 4.437 0.070 RESID 9 (E): CA 55.436 55.436 56.891 -1.455 RESID 9 (E): CB 30.638 30.638 32.517 -1.879 RESID 9 (E): H 8.132 8.132 8.553 -0.421 RESID 10 (T): N 112.232 112.232 110.552 1.680 RESID 10 (T): HA 4.586 4.586 4.591 -0.005 RESID 10 (T): CA 61.753 61.753 61.598 0.155 RESID 10 (T): CB 69.408 69.408 71.326 -1.918 RESID 10 (T): H 8.095 8.095 7.956 0.139 RESID 11 (C): N 119.943 119.943 116.598 3.345 RESID 11 (C): HA 4.533 4.533 5.044 -0.511 RESID 11 (C): CA 55.588 55.588 57.952 -2.364 RESID 11 (C): CB 44.094 44.094 27.188 16.906 RESID 11 (C): H 8.344 8.344 8.125 0.219 RESID 12 (V): N 121.481 121.481 118.782 2.699 RESID 12 (V): HA 3.811 3.811 4.303 -0.492 RESID 12 (V): CA 63.381 63.381 60.621 2.760 RESID 12 (V): CB 32.099 32.099 33.176 -1.077 RESID 12 (V): H 7.402 7.402 7.549 -0.147 RESID 13 (R): N 129.794 129.794 119.857 9.937 RESID 13 (R): HA 4.303 4.303 4.120 0.183 RESID 13 (R): CA 55.594 55.594 60.862 -5.268 RESID 13 (R): CB 29.255 29.255 28.041 1.214 RESID 13 (R): H 8.598 8.598 8.615 -0.017 RESID 14 (P): HA 4.555 4.555 4.322 0.233 RESID 14 (P): CA 63.969 63.969 64.034 -0.065 RESID 14 (P): CB 33.342 33.342 31.554 1.788 RESID 15 (R): N 126.618 126.618 118.175 8.443 RESID 15 (R): HA 4.278 4.278 4.503 -0.225 RESID 15 (R): CA 56.888 56.888 55.042 1.846 RESID 15 (R): CB 30.539 30.539 30.786 -0.247 RESID 15 (R): H 8.693 8.693 7.202 1.491 RESID 16 (K): N 119.478 119.478 120.320 -0.842 RESID 16 (K): HA 4.541 4.541 4.240 0.301 RESID 16 (K): CA 54.204 54.204 57.113 -2.909 RESID 16 (K): CB 36.222 36.222 33.314 2.908 RESID 16 (K): H 8.609 8.609 7.432 1.177 RESID 17 (C): N 117.793 117.793 124.759 -6.966 RESID 17 (C): HA 4.599 4.599 4.409 0.190 RESID 17 (C): CA 54.273 54.273 60.261 -5.988 RESID 17 (C): CB 39.626 39.626 26.266 13.360 RESID 17 (C): H 8.815 8.815 8.763 0.052 RESID 18 (Q): N 125.666 125.666 127.237 -1.571 RESID 18 (Q): HA 4.268 4.268 4.270 -0.002 RESID 18 (Q): CA 53.981 53.981 58.195 -4.214 RESID 18 (Q): CB 29.268 29.268 27.449 1.819 RESID 18 (Q): H 9.357 9.357 8.693 0.664 RESID 19 (P): CB 30.732 30.732 30.487 0.245 RESID 20 (P): HA 4.666 4.666 4.402 0.264 RESID 20 (P): CA 64.107 64.107 62.955 1.152 RESID 20 (P): CB 32.510 32.510 30.020 2.490 RESID 21 (L): N 122.986 122.986 121.247 1.739 RESID 21 (L): HA 4.184 4.184 5.281 -1.097 RESID 21 (L): CA 55.562 55.562 52.406 3.156 RESID 21 (L): CB 41.751 41.751 44.984 -3.233 RESID 21 (L): H 8.711 8.711 7.960 0.751 RESID 22 (K): N 118.732 118.732 119.905 -1.173 RESID 22 (K): HA 4.544 4.544 4.481 0.063 RESID 22 (K): CA 53.608 53.608 55.373 -1.765 RESID 22 (K): CB 36.331 36.331 34.145 2.186 RESID 22 (K): H 9.008 9.008 8.501 0.507 RESID 23 (C): N 123.466 123.466 123.460 0.006 RESID 23 (C): HA 4.710 4.710 4.509 0.201 RESID 23 (C): CB 40.073 40.073 28.621 11.452 RESID 23 (C): H 8.650 8.650 8.857 -0.207 RESID 24 (N): N 130.764 130.764 118.487 12.277 RESID 24 (N): HA 4.756 4.756 4.922 -0.166 RESID 24 (N): CA 51.925 51.925 53.825 -1.900 RESID 24 (N): CB 38.905 38.905 39.590 -0.685 RESID 24 (N): H 8.862 8.862 8.572 0.290 RESID 25 (K): N 117.853 117.853 118.212 -0.359 RESID 25 (K): HA 4.022 4.022 4.488 -0.466 RESID 25 (K): CA 58.980 58.980 56.825 2.155 RESID 25 (K): CB 31.875 31.875 33.656 -1.781 RESID 25 (K): H 8.268 8.268 8.058 0.210 RESID 26 (A): N 122.085 122.085 123.581 -1.496 RESID 26 (A): HA 4.370 4.370 4.392 -0.022 RESID 26 (A): CA 51.595 51.595 52.547 -0.952 RESID 26 (A): CB 18.192 18.192 19.011 -0.819 RESID 26 (A): H 7.285 7.285 7.813 -0.528 RESID 27 (Q): N 112.592 112.592 115.885 -3.293 RESID 27 (Q): HA 3.827 3.827 4.016 -0.189 RESID 27 (Q): CA 57.322 57.322 56.394 0.928 RESID 27 (Q): CB 26.287 26.287 25.969 0.318 RESID 27 (Q): H 8.217 8.217 7.849 0.368 RESID 28 (I): N 117.853 117.853 118.560 -0.707 RESID 28 (I): HA 4.631 4.631 4.107 0.524 RESID 28 (I): CA 59.430 59.430 60.007 -0.577 RESID 28 (I): CB 41.862 41.862 40.029 1.833 RESID 28 (I): H 7.727 7.727 8.672 -0.945 RESID 29 (C): N 121.223 121.223 117.691 3.532 RESID 29 (C): HA 4.965 4.965 4.282 0.683 RESID 29 (C): CA 54.759 54.759 60.262 -5.503 RESID 29 (C): CB 40.213 40.213 25.983 14.230 RESID 29 (C): H 8.151 8.151 8.489 -0.338 RESID 30 (V): N 117.790 117.790 120.333 -2.543 RESID 30 (V): HA 4.770 4.770 4.495 0.275 RESID 30 (V): CA 58.888 58.888 60.584 -1.696 RESID 30 (V): CB 36.172 36.172 34.931 1.241 RESID 30 (V): H 9.370 9.370 8.773 0.597 RESID 31 (D): N 122.993 122.993 116.265 6.728 RESID 31 (D): HA 4.745 4.745 4.831 -0.086 RESID 31 (D): CA 50.856 50.856 53.576 -2.720 RESID 31 (D): CB 42.340 42.340 40.482 1.858 RESID 31 (D): H 9.170 9.170 8.246 0.924 RESID 32 (P): HA 4.402 4.402 4.356 0.046 RESID 32 (P): CA 64.273 64.273 63.851 0.422 RESID 32 (P): CB 32.400 32.400 32.038 0.362 RESID 33 (K): N 118.066 118.066 118.468 -0.402 RESID 33 (K): HA 4.130 4.130 4.191 -0.061 RESID 33 (K): CA 57.578 57.578 58.015 -0.437 RESID 33 (K): H 8.457 8.457 8.405 0.052 RESID 34 (K): N 118.755 118.755 118.785 -0.030 RESID 34 (K): HA 4.260 4.260 4.461 -0.201 RESID 34 (K): CA 56.803 56.803 55.281 1.522 RESID 34 (K): CB 33.071 33.071 34.089 -1.018 RESID 34 (K): H 7.784 7.784 7.422 0.362 RESID 35 (G): N 108.028 108.028 114.544 -6.516 RESID 35 (G): CA 45.450 45.450 45.098 0.352 RESID 35 (G): H 7.842 7.842 8.623 -0.781 N HA C CA CB H RESID 3 (P): ----- 0.087 ----- -0.743 1.739 ----- RESID 4 (L): 1.876 -0.233 ----- 1.662 -0.021 0.723 RESID 5 (S): 6.455 0.123 ----- -0.732 2.661 1.006 RESID 6 (K): 2.554 -0.380 ----- -0.224 -1.392 0.832 RESID 7 (E): 0.529 -0.766 ----- 0.880 -0.398 -0.293 RESID 8 (Y): -8.368 -0.098 ----- 0.547 -1.608 0.385 RESID 9 (E): -1.821 0.070 ----- -1.455 -1.879 -0.421 RESID 10 (T): 1.680 -0.005 ----- 0.155 -1.918 0.139 RESID 11 (C): 3.345 -0.511 ----- -2.364 16.906 0.219 RESID 12 (V): 2.699 -0.492 ----- 2.760 -1.077 -0.147 RESID 13 (R): 9.937 0.183 ----- -5.268 1.214 -0.017 RESID 14 (P): ----- 0.233 ----- -0.065 1.788 ----- RESID 15 (R): 8.443 -0.225 ----- 1.846 -0.247 1.491 RESID 16 (K): -0.842 0.301 ----- -2.909 2.908 1.177 RESID 17 (C): -6.966 0.190 ----- -5.988 13.360 0.052 RESID 18 (Q): -1.571 -0.002 ----- -4.214 1.819 0.664 RESID 19 (P): ----- ----- ----- ----- 0.245 ----- RESID 20 (P): ----- 0.264 ----- 1.152 2.490 ----- RESID 21 (L): 1.739 -1.097 ----- 3.156 -3.233 0.751 RESID 22 (K): -1.173 0.063 ----- -1.765 2.186 0.507 RESID 23 (C): 0.006 0.201 ----- ----- 11.452 -0.207 RESID 24 (N): 12.277 -0.166 ----- -1.900 -0.685 0.290 RESID 25 (K): -0.359 -0.466 ----- 2.155 -1.781 0.210 RESID 26 (A): -1.496 -0.022 ----- -0.952 -0.819 -0.528 RESID 27 (Q): -3.293 -0.189 ----- 0.928 0.318 0.368 RESID 28 (I): -0.707 0.524 ----- -0.577 1.833 -0.945 RESID 29 (C): 3.532 0.683 ----- -5.503 14.230 -0.338 RESID 30 (V): -2.543 0.275 ----- -1.696 1.241 0.597 RESID 31 (D): 6.728 -0.086 ----- -2.720 1.858 0.924 RESID 32 (P): ----- 0.046 ----- 0.422 0.362 ----- RESID 33 (K): -0.402 -0.061 ----- -0.437 ----- 0.052 RESID 34 (K): -0.030 -0.201 ----- 1.522 -1.018 0.362 RESID 35 (G): -6.516 ----- ----- 0.352 ----- -0.781 DATA CS_STAT_INFO N RMS: 4.712 ppm Count: 29 Average Difference: -0.885 +/- 4.711 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 32 Average Difference: 0.042 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.390 ppm Count: 32 Average Difference: 0.720 +/- 2.316 ppm DATA CS_STAT_INFO CB RMS: 5.237 ppm Count: 32 Average Difference: -2.022 +/- 4.909 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 29 Average Difference: -0.261 +/- 0.580 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.168 120.168 118.091 2.077 RESID 2 (F): HA 4.795 4.795 4.240 0.555 RESID 2 (F): CA 55.848 55.848 57.178 -1.330 RESID 2 (F): CB 39.777 39.777 37.964 1.813 RESID 2 (F): H 8.111 8.111 7.401 0.710 RESID 3 (P): HA 4.543 4.543 4.440 0.103 RESID 3 (P): CA 62.381 62.381 62.925 -0.544 RESID 3 (P): CB 32.059 32.059 32.695 -0.636 RESID 4 (L): N 122.876 122.876 117.091 5.785 RESID 4 (L): HA 4.595 4.595 4.580 0.015 RESID 4 (L): CA 55.081 55.081 55.080 0.001 RESID 4 (L): CB 42.364 42.364 44.467 -2.103 RESID 4 (L): H 8.549 8.549 8.101 0.448 RESID 5 (S): N 121.367 121.367 118.216 3.151 RESID 5 (S): HA 4.441 4.441 4.550 -0.109 RESID 5 (S): CA 59.423 59.423 59.214 0.209 RESID 5 (S): CB 66.092 66.092 63.817 2.275 RESID 5 (S): H 9.307 9.307 8.426 0.881 RESID 6 (K): N 122.742 122.742 117.807 4.935 RESID 6 (K): HA 4.223 4.223 4.371 -0.148 RESID 6 (K): CA 54.220 54.220 55.629 -1.409 RESID 6 (K): CB 33.256 33.256 33.438 -0.182 RESID 6 (K): H 8.804 8.804 8.043 0.761 RESID 7 (E): N 120.659 120.659 116.794 3.865 RESID 7 (E): HA 3.266 3.266 4.053 -0.787 RESID 7 (E): CA 59.098 59.098 57.537 1.561 RESID 7 (E): CB 29.290 29.290 29.522 -0.232 RESID 7 (E): H 8.034 8.034 8.598 -0.564 RESID 8 (Y): N 116.938 116.938 116.693 0.245 RESID 8 (Y): HA 3.935 3.935 4.608 -0.673 RESID 8 (Y): CA 60.557 60.557 58.212 2.345 RESID 8 (Y): CB 35.248 35.248 38.077 -2.829 RESID 8 (Y): H 9.324 9.324 8.835 0.489 RESID 9 (E): N 119.307 119.307 125.192 -5.885 RESID 9 (E): HA 4.507 4.507 4.464 0.043 RESID 9 (E): CA 55.436 55.436 56.647 -1.211 RESID 9 (E): CB 30.638 30.638 31.120 -0.482 RESID 9 (E): H 8.132 8.132 8.336 -0.204 RESID 10 (T): N 112.232 112.232 113.310 -1.078 RESID 10 (T): HA 4.586 4.586 4.640 -0.054 RESID 10 (T): CA 61.753 61.753 62.581 -0.828 RESID 10 (T): CB 69.408 69.408 69.703 -0.295 RESID 10 (T): H 8.095 8.095 8.273 -0.178 RESID 11 (C): N 119.943 119.943 122.392 -2.449 RESID 11 (C): HA 4.533 4.533 5.159 -0.626 RESID 11 (C): CA 55.588 55.588 56.801 -1.213 RESID 11 (C): CB 44.094 44.094 26.747 17.347 RESID 11 (C): H 8.344 8.344 8.415 -0.071 RESID 12 (V): N 121.481 121.481 121.550 -0.069 RESID 12 (V): HA 3.811 3.811 4.203 -0.392 RESID 12 (V): CA 63.381 63.381 62.147 1.234 RESID 12 (V): CB 32.099 32.099 32.529 -0.430 RESID 12 (V): H 7.402 7.402 7.873 -0.471 RESID 13 (R): N 129.794 129.794 121.808 7.986 RESID 13 (R): HA 4.303 4.303 4.146 0.157 RESID 13 (R): CA 55.594 55.594 59.470 -3.876 RESID 13 (R): CB 29.255 29.255 28.267 0.987 RESID 13 (R): H 8.598 8.598 8.743 -0.145 RESID 14 (P): HA 4.555 4.555 4.369 0.186 RESID 14 (P): CA 63.969 63.969 64.272 -0.303 RESID 14 (P): CB 33.342 33.342 31.832 1.510 RESID 15 (R): N 126.618 126.618 119.242 7.376 RESID 15 (R): HA 4.278 4.278 4.592 -0.314 RESID 15 (R): CA 56.888 56.888 55.562 1.326 RESID 15 (R): CB 30.539 30.539 30.187 0.352 RESID 15 (R): H 8.693 8.693 8.179 0.514 RESID 16 (K): N 119.478 119.478 122.643 -3.165 RESID 16 (K): HA 4.541 4.541 4.531 0.010 RESID 16 (K): CA 54.204 54.204 54.620 -0.416 RESID 16 (K): CB 36.222 36.222 35.297 0.925 RESID 16 (K): H 8.609 8.609 8.060 0.549 RESID 17 (C): N 117.793 117.793 125.016 -7.223 RESID 17 (C): HA 4.599 4.599 4.271 0.328 RESID 17 (C): CA 54.273 54.273 60.428 -6.155 RESID 17 (C): CB 39.626 39.626 26.270 13.356 RESID 17 (C): H 8.815 8.815 8.929 -0.114 RESID 18 (Q): N 125.666 125.666 126.161 -0.495 RESID 18 (Q): HA 4.268 4.268 4.171 0.097 RESID 18 (Q): CA 53.981 53.981 58.929 -4.949 RESID 18 (Q): CB 29.268 29.268 27.263 2.005 RESID 18 (Q): H 9.357 9.357 8.177 1.180 RESID 19 (P): CB 30.732 30.732 30.797 -0.065 RESID 20 (P): HA 4.666 4.666 4.398 0.268 RESID 20 (P): CA 64.107 64.107 62.980 1.127 RESID 20 (P): CB 32.510 32.510 30.523 1.987 RESID 21 (L): N 122.986 122.986 122.937 0.049 RESID 21 (L): HA 4.184 4.184 4.808 -0.624 RESID 21 (L): CA 55.562 55.562 52.778 2.784 RESID 21 (L): CB 41.751 41.751 45.536 -3.785 RESID 21 (L): H 8.711 8.711 7.906 0.805 RESID 22 (K): N 118.732 118.732 118.210 0.522 RESID 22 (K): HA 4.544 4.544 4.617 -0.073 RESID 22 (K): CA 53.608 53.608 54.357 -0.749 RESID 22 (K): CB 36.331 36.331 36.267 0.065 RESID 22 (K): H 9.008 9.008 8.990 0.018 RESID 23 (C): N 123.466 123.466 118.763 4.703 RESID 23 (C): HA 4.710 4.710 5.445 -0.735 RESID 23 (C): CB 40.073 40.073 29.383 10.690 RESID 23 (C): H 8.650 8.650 8.670 -0.020 RESID 24 (N): N 130.764 130.764 117.480 13.284 RESID 24 (N): HA 4.756 4.756 4.738 0.018 RESID 24 (N): CA 51.925 51.925 54.111 -2.186 RESID 24 (N): CB 38.905 38.905 39.338 -0.433 RESID 24 (N): H 8.862 8.862 8.655 0.207 RESID 25 (K): N 117.853 117.853 117.873 -0.020 RESID 25 (K): HA 4.022 4.022 4.509 -0.487 RESID 25 (K): CA 58.980 58.980 56.822 2.159 RESID 25 (K): CB 31.875 31.875 31.835 0.040 RESID 25 (K): H 8.268 8.268 8.293 -0.025 RESID 26 (A): N 122.085 122.085 121.858 0.227 RESID 26 (A): HA 4.370 4.370 4.299 0.071 RESID 26 (A): CA 51.595 51.595 52.615 -1.020 RESID 26 (A): CB 18.192 18.192 19.086 -0.894 RESID 26 (A): H 7.285 7.285 7.776 -0.491 RESID 27 (Q): N 112.592 112.592 116.968 -4.376 RESID 27 (Q): HA 3.827 3.827 3.895 -0.068 RESID 27 (Q): CA 57.322 57.322 56.689 0.633 RESID 27 (Q): CB 26.287 26.287 26.233 0.055 RESID 27 (Q): H 8.217 8.217 8.325 -0.108 RESID 28 (I): N 117.853 117.853 115.484 2.369 RESID 28 (I): HA 4.631 4.631 4.480 0.151 RESID 28 (I): CA 59.430 59.430 59.316 0.115 RESID 28 (I): CB 41.862 41.862 41.932 -0.070 RESID 28 (I): H 7.727 7.727 7.968 -0.241 RESID 29 (C): N 121.223 121.223 126.562 -5.339 RESID 29 (C): HA 4.965 4.965 5.199 -0.234 RESID 29 (C): CA 54.759 54.759 60.093 -5.334 RESID 29 (C): CB 40.213 40.213 26.392 13.820 RESID 29 (C): H 8.151 8.151 9.037 -0.886 RESID 30 (V): N 117.790 117.790 120.123 -2.333 RESID 30 (V): HA 4.770 4.770 4.551 0.219 RESID 30 (V): CA 58.888 58.888 60.864 -1.976 RESID 30 (V): CB 36.172 36.172 35.134 1.038 RESID 30 (V): H 9.370 9.370 9.106 0.264 RESID 31 (D): N 122.993 122.993 116.569 6.424 RESID 31 (D): HA 4.745 4.745 4.947 -0.202 RESID 31 (D): CA 50.856 50.856 53.431 -2.575 RESID 31 (D): CB 42.340 42.340 43.548 -1.208 RESID 31 (D): H 9.170 9.170 8.462 0.708 RESID 32 (P): HA 4.402 4.402 4.626 -0.224 RESID 32 (P): CA 64.273 64.273 63.759 0.514 RESID 32 (P): CB 32.400 32.400 30.846 1.554 RESID 33 (K): N 118.066 118.066 119.114 -1.048 RESID 33 (K): HA 4.130 4.130 4.390 -0.260 RESID 33 (K): CA 57.578 57.578 56.593 0.985 RESID 33 (K): H 8.457 8.457 8.654 -0.197 RESID 34 (K): N 118.755 118.755 120.091 -1.336 RESID 34 (K): HA 4.260 4.260 4.584 -0.324 RESID 34 (K): CA 56.803 56.803 56.409 0.394 RESID 34 (K): CB 33.071 33.071 34.577 -1.506 RESID 34 (K): H 7.784 7.784 7.904 -0.120 RESID 35 (G): N 108.028 108.028 112.386 -4.358 RESID 35 (G): CA 45.450 45.450 45.659 -0.209 RESID 35 (G): H 7.842 7.842 8.232 -0.390 N HA C CA CB H RESID 3 (P): ----- 0.103 ----- -0.544 -0.636 ----- RESID 4 (L): 5.785 0.015 ----- 0.001 -2.103 0.448 RESID 5 (S): 3.151 -0.109 ----- 0.209 2.275 0.881 RESID 6 (K): 4.935 -0.148 ----- -1.409 -0.182 0.761 RESID 7 (E): 3.865 -0.787 ----- 1.561 -0.232 -0.564 RESID 8 (Y): 0.245 -0.673 ----- 2.345 -2.829 0.489 RESID 9 (E): -5.885 0.043 ----- -1.211 -0.482 -0.204 RESID 10 (T): -1.078 -0.054 ----- -0.828 -0.295 -0.178 RESID 11 (C): -2.449 -0.626 ----- -1.213 17.347 -0.071 RESID 12 (V): -0.069 -0.392 ----- 1.234 -0.430 -0.471 RESID 13 (R): 7.986 0.157 ----- -3.876 0.987 -0.145 RESID 14 (P): ----- 0.186 ----- -0.303 1.510 ----- RESID 15 (R): 7.376 -0.314 ----- 1.326 0.352 0.514 RESID 16 (K): -3.165 0.010 ----- -0.416 0.925 0.549 RESID 17 (C): -7.223 0.328 ----- -6.155 13.356 -0.114 RESID 18 (Q): -0.495 0.097 ----- -4.949 2.005 1.180 RESID 19 (P): ----- ----- ----- ----- -0.065 ----- RESID 20 (P): ----- 0.268 ----- 1.127 1.987 ----- RESID 21 (L): 0.049 -0.624 ----- 2.784 -3.785 0.805 RESID 22 (K): 0.522 -0.073 ----- -0.749 0.065 0.018 RESID 23 (C): 4.703 -0.735 ----- ----- 10.690 -0.020 RESID 24 (N): 13.284 0.018 ----- -2.186 -0.433 0.207 RESID 25 (K): -0.020 -0.487 ----- 2.159 0.040 -0.025 RESID 26 (A): 0.227 0.071 ----- -1.020 -0.894 -0.491 RESID 27 (Q): -4.376 -0.068 ----- 0.633 0.055 -0.108 RESID 28 (I): 2.369 0.151 ----- 0.115 -0.070 -0.241 RESID 29 (C): -5.339 -0.234 ----- -5.334 13.820 -0.886 RESID 30 (V): -2.333 0.219 ----- -1.976 1.038 0.264 RESID 31 (D): 6.424 -0.202 ----- -2.575 -1.208 0.708 RESID 32 (P): ----- -0.224 ----- 0.514 1.554 ----- RESID 33 (K): -1.048 -0.260 ----- 0.985 ----- -0.197 RESID 34 (K): -1.336 -0.324 ----- 0.394 -1.506 -0.120 RESID 35 (G): -4.358 ----- ----- -0.209 ----- -0.390 DATA CS_STAT_INFO N RMS: 4.662 ppm Count: 29 Average Difference: -0.822 +/- 4.670 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 32 Average Difference: 0.128 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.218 ppm Count: 32 Average Difference: 0.653 +/- 2.154 ppm DATA CS_STAT_INFO CB RMS: 5.127 ppm Count: 32 Average Difference: -1.708 +/- 4.912 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 29 Average Difference: -0.114 +/- 0.504 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.168 120.168 121.864 -1.696 RESID 2 (F): HA 4.795 4.795 5.018 -0.223 RESID 2 (F): CA 55.848 55.848 55.829 0.019 RESID 2 (F): CB 39.777 39.777 39.420 0.357 RESID 2 (F): H 8.111 8.111 8.145 -0.034 RESID 3 (P): HA 4.543 4.543 4.688 -0.145 RESID 3 (P): CA 62.381 62.381 63.040 -0.659 RESID 3 (P): CB 32.059 32.059 32.452 -0.393 RESID 4 (L): N 122.876 122.876 112.852 10.024 RESID 4 (L): HA 4.595 4.595 4.759 -0.164 RESID 4 (L): CA 55.081 55.081 53.971 1.110 RESID 4 (L): CB 42.364 42.364 43.078 -0.714 RESID 4 (L): H 8.549 8.549 8.019 0.530 RESID 5 (S): N 121.367 121.367 116.176 5.191 RESID 5 (S): HA 4.441 4.441 4.622 -0.181 RESID 5 (S): CA 59.423 59.423 57.562 1.861 RESID 5 (S): CB 66.092 66.092 64.998 1.094 RESID 5 (S): H 9.307 9.307 8.480 0.827 RESID 6 (K): N 122.742 122.742 123.560 -0.818 RESID 6 (K): HA 4.223 4.223 4.295 -0.072 RESID 6 (K): CA 54.220 54.220 56.133 -1.913 RESID 6 (K): CB 33.256 33.256 32.733 0.523 RESID 6 (K): H 8.804 8.804 8.312 0.492 RESID 7 (E): N 120.659 120.659 118.657 2.002 RESID 7 (E): HA 3.266 3.266 3.917 -0.651 RESID 7 (E): CA 59.098 59.098 57.112 1.986 RESID 7 (E): CB 29.290 29.290 29.455 -0.165 RESID 7 (E): H 8.034 8.034 8.470 -0.436 RESID 8 (Y): N 116.938 116.938 116.270 0.668 RESID 8 (Y): HA 3.935 3.935 4.618 -0.683 RESID 8 (Y): CA 60.557 60.557 58.781 1.776 RESID 8 (Y): CB 35.248 35.248 38.176 -2.928 RESID 8 (Y): H 9.324 9.324 8.656 0.668 RESID 9 (E): N 119.307 119.307 125.319 -6.012 RESID 9 (E): HA 4.507 4.507 4.404 0.103 RESID 9 (E): CA 55.436 55.436 56.880 -1.444 RESID 9 (E): CB 30.638 30.638 31.399 -0.761 RESID 9 (E): H 8.132 8.132 8.695 -0.563 RESID 10 (T): N 112.232 112.232 112.796 -0.564 RESID 10 (T): HA 4.586 4.586 4.885 -0.299 RESID 10 (T): CA 61.753 61.753 62.216 -0.463 RESID 10 (T): CB 69.408 69.408 69.145 0.263 RESID 10 (T): H 8.095 8.095 8.187 -0.092 RESID 11 (C): N 119.943 119.943 122.427 -2.484 RESID 11 (C): HA 4.533 4.533 4.880 -0.347 RESID 11 (C): CA 55.588 55.588 56.746 -1.158 RESID 11 (C): CB 44.094 44.094 26.470 17.624 RESID 11 (C): H 8.344 8.344 8.532 -0.188 RESID 12 (V): N 121.481 121.481 122.704 -1.223 RESID 12 (V): HA 3.811 3.811 3.822 -0.011 RESID 12 (V): CA 63.381 63.381 62.854 0.527 RESID 12 (V): CB 32.099 32.099 33.430 -1.331 RESID 12 (V): H 7.402 7.402 7.786 -0.384 RESID 13 (R): N 129.794 129.794 126.915 2.879 RESID 13 (R): HA 4.303 4.303 4.077 0.226 RESID 13 (R): CA 55.594 55.594 60.654 -5.060 RESID 13 (R): CB 29.255 29.255 28.245 1.010 RESID 13 (R): H 8.598 8.598 8.792 -0.194 RESID 14 (P): HA 4.555 4.555 4.356 0.199 RESID 14 (P): CA 63.969 63.969 63.325 0.644 RESID 14 (P): CB 33.342 33.342 30.233 3.110 RESID 15 (R): N 126.618 126.618 120.934 5.684 RESID 15 (R): HA 4.278 4.278 4.296 -0.018 RESID 15 (R): CA 56.888 56.888 56.624 0.264 RESID 15 (R): CB 30.539 30.539 31.643 -1.104 RESID 15 (R): H 8.693 8.693 8.406 0.287 RESID 16 (K): N 119.478 119.478 120.196 -0.718 RESID 16 (K): HA 4.541 4.541 4.045 0.496 RESID 16 (K): CA 54.204 54.204 56.869 -2.665 RESID 16 (K): CB 36.222 36.222 31.539 4.683 RESID 16 (K): H 8.609 8.609 7.924 0.685 RESID 17 (C): N 117.793 117.793 123.654 -5.861 RESID 17 (C): HA 4.599 4.599 4.294 0.305 RESID 17 (C): CA 54.273 54.273 59.658 -5.385 RESID 17 (C): CB 39.626 39.626 27.999 11.627 RESID 17 (C): H 8.815 8.815 8.902 -0.087 RESID 18 (Q): N 125.666 125.666 124.067 1.599 RESID 18 (Q): HA 4.268 4.268 4.125 0.143 RESID 18 (Q): CA 53.981 53.981 58.613 -4.632 RESID 18 (Q): CB 29.268 29.268 27.257 2.011 RESID 18 (Q): H 9.357 9.357 8.679 0.678 RESID 19 (P): CB 30.732 30.732 30.821 -0.089 RESID 20 (P): HA 4.666 4.666 4.405 0.261 RESID 20 (P): CA 64.107 64.107 62.964 1.143 RESID 20 (P): CB 32.510 32.510 30.033 2.477 RESID 21 (L): N 122.986 122.986 121.807 1.179 RESID 21 (L): HA 4.184 4.184 5.410 -1.226 RESID 21 (L): CA 55.562 55.562 52.904 2.658 RESID 21 (L): CB 41.751 41.751 45.166 -3.415 RESID 21 (L): H 8.711 8.711 8.073 0.638 RESID 22 (K): N 118.732 118.732 117.485 1.247 RESID 22 (K): HA 4.544 4.544 4.499 0.045 RESID 22 (K): CA 53.608 53.608 55.508 -1.900 RESID 22 (K): CB 36.331 36.331 35.967 0.364 RESID 22 (K): H 9.008 9.008 8.697 0.311 RESID 23 (C): N 123.466 123.466 119.751 3.715 RESID 23 (C): HA 4.710 4.710 5.188 -0.478 RESID 23 (C): CB 40.073 40.073 28.892 11.181 RESID 23 (C): H 8.650 8.650 8.880 -0.230 RESID 24 (N): N 130.764 130.764 118.079 12.685 RESID 24 (N): HA 4.756 4.756 4.680 0.076 RESID 24 (N): CA 51.925 51.925 53.925 -2.000 RESID 24 (N): CB 38.905 38.905 39.390 -0.485 RESID 24 (N): H 8.862 8.862 8.741 0.121 RESID 25 (K): N 117.853 117.853 119.826 -1.973 RESID 25 (K): HA 4.022 4.022 4.398 -0.376 RESID 25 (K): CA 58.980 58.980 57.359 1.621 RESID 25 (K): CB 31.875 31.875 32.134 -0.259 RESID 25 (K): H 8.268 8.268 8.027 0.241 RESID 26 (A): N 122.085 122.085 121.901 0.184 RESID 26 (A): HA 4.370 4.370 4.473 -0.103 RESID 26 (A): CA 51.595 51.595 52.965 -1.370 RESID 26 (A): CB 18.192 18.192 19.925 -1.733 RESID 26 (A): H 7.285 7.285 8.212 -0.927 RESID 27 (Q): N 112.592 112.592 118.646 -6.054 RESID 27 (Q): HA 3.827 3.827 4.485 -0.658 RESID 27 (Q): CA 57.322 57.322 55.587 1.735 RESID 27 (Q): CB 26.287 26.287 30.762 -4.475 RESID 27 (Q): H 8.217 8.217 8.501 -0.284 RESID 28 (I): N 117.853 117.853 119.548 -1.695 RESID 28 (I): HA 4.631 4.631 4.522 0.109 RESID 28 (I): CA 59.430 59.430 58.128 1.302 RESID 28 (I): CB 41.862 41.862 40.216 1.646 RESID 28 (I): H 7.727 7.727 7.806 -0.079 RESID 29 (C): N 121.223 121.223 126.767 -5.544 RESID 29 (C): HA 4.965 4.965 4.527 0.438 RESID 29 (C): CA 54.759 54.759 60.283 -5.524 RESID 29 (C): CB 40.213 40.213 26.702 13.511 RESID 29 (C): H 8.151 8.151 8.993 -0.842 RESID 30 (V): N 117.790 117.790 121.115 -3.325 RESID 30 (V): HA 4.770 4.770 4.467 0.303 RESID 30 (V): CA 58.888 58.888 60.281 -1.393 RESID 30 (V): CB 36.172 36.172 34.839 1.333 RESID 30 (V): H 9.370 9.370 9.042 0.328 RESID 31 (D): N 122.993 122.993 114.234 8.759 RESID 31 (D): HA 4.745 4.745 4.934 -0.189 RESID 31 (D): CA 50.856 50.856 52.789 -1.933 RESID 31 (D): CB 42.340 42.340 40.777 1.563 RESID 31 (D): H 9.170 9.170 8.207 0.963 RESID 32 (P): HA 4.402 4.402 4.323 0.079 RESID 32 (P): CA 64.273 64.273 64.000 0.273 RESID 32 (P): CB 32.400 32.400 31.981 0.419 RESID 33 (K): N 118.066 118.066 118.834 -0.768 RESID 33 (K): HA 4.130 4.130 4.173 -0.043 RESID 33 (K): CA 57.578 57.578 58.121 -0.543 RESID 33 (K): H 8.457 8.457 8.252 0.205 RESID 34 (K): N 118.755 118.755 118.835 -0.080 RESID 34 (K): HA 4.260 4.260 4.417 -0.157 RESID 34 (K): CA 56.803 56.803 56.646 0.157 RESID 34 (K): CB 33.071 33.071 33.170 -0.099 RESID 34 (K): H 7.784 7.784 7.791 -0.007 RESID 35 (G): N 108.028 108.028 111.428 -3.400 RESID 35 (G): CA 45.450 45.450 44.112 1.338 RESID 35 (G): H 7.842 7.842 8.074 -0.232 N HA C CA CB H RESID 3 (P): ----- -0.145 ----- -0.659 -0.393 ----- RESID 4 (L): 10.024 -0.164 ----- 1.110 -0.714 0.530 RESID 5 (S): 5.191 -0.181 ----- 1.861 1.094 0.827 RESID 6 (K): -0.818 -0.072 ----- -1.913 0.523 0.492 RESID 7 (E): 2.002 -0.651 ----- 1.986 -0.165 -0.436 RESID 8 (Y): 0.668 -0.683 ----- 1.776 -2.928 0.668 RESID 9 (E): -6.012 0.103 ----- -1.444 -0.761 -0.563 RESID 10 (T): -0.564 -0.299 ----- -0.463 0.263 -0.092 RESID 11 (C): -2.484 -0.347 ----- -1.158 17.624 -0.188 RESID 12 (V): -1.223 -0.011 ----- 0.527 -1.331 -0.384 RESID 13 (R): 2.879 0.226 ----- -5.060 1.010 -0.194 RESID 14 (P): ----- 0.199 ----- 0.644 3.110 ----- RESID 15 (R): 5.684 -0.018 ----- 0.264 -1.104 0.287 RESID 16 (K): -0.718 0.496 ----- -2.665 4.683 0.685 RESID 17 (C): -5.861 0.305 ----- -5.385 11.627 -0.087 RESID 18 (Q): 1.599 0.143 ----- -4.632 2.011 0.678 RESID 19 (P): ----- ----- ----- ----- -0.089 ----- RESID 20 (P): ----- 0.261 ----- 1.143 2.477 ----- RESID 21 (L): 1.179 -1.226 ----- 2.658 -3.415 0.638 RESID 22 (K): 1.247 0.045 ----- -1.900 0.364 0.311 RESID 23 (C): 3.715 -0.478 ----- ----- 11.181 -0.230 RESID 24 (N): 12.685 0.076 ----- -2.000 -0.485 0.121 RESID 25 (K): -1.973 -0.376 ----- 1.621 -0.259 0.241 RESID 26 (A): 0.184 -0.103 ----- -1.370 -1.733 -0.927 RESID 27 (Q): -6.054 -0.658 ----- 1.735 -4.475 -0.284 RESID 28 (I): -1.695 0.109 ----- 1.302 1.646 -0.079 RESID 29 (C): -5.544 0.438 ----- -5.524 13.511 -0.842 RESID 30 (V): -3.325 0.303 ----- -1.393 1.333 0.328 RESID 31 (D): 8.759 -0.189 ----- -1.933 1.563 0.963 RESID 32 (P): ----- 0.079 ----- 0.273 0.419 ----- RESID 33 (K): -0.768 -0.043 ----- -0.543 ----- 0.205 RESID 34 (K): -0.080 -0.157 ----- 0.157 -0.099 -0.007 RESID 35 (G): -3.400 ----- ----- 1.338 ----- -0.232 DATA CS_STAT_INFO N RMS: 4.584 ppm Count: 29 Average Difference: -0.469 +/- 4.641 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 32 Average Difference: 0.101 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.285 ppm Count: 32 Average Difference: 0.613 +/- 2.236 ppm DATA CS_STAT_INFO CB RMS: 5.163 ppm Count: 32 Average Difference: -1.776 +/- 4.925 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 29 Average Difference: -0.083 +/- 0.486 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.168 120.168 122.480 -2.312 RESID 2 (F): HA 4.795 4.795 4.867 -0.072 RESID 2 (F): CA 55.848 55.848 56.177 -0.329 RESID 2 (F): CB 39.777 39.777 39.349 0.428 RESID 2 (F): H 8.111 8.111 8.056 0.055 RESID 3 (P): HA 4.543 4.543 4.525 0.018 RESID 3 (P): CA 62.381 62.381 63.160 -0.779 RESID 3 (P): CB 32.059 32.059 31.686 0.373 RESID 4 (L): N 122.876 122.876 127.874 -4.998 RESID 4 (L): HA 4.595 4.595 4.453 0.142 RESID 4 (L): CA 55.081 55.081 55.708 -0.626 RESID 4 (L): CB 42.364 42.364 43.249 -0.886 RESID 4 (L): H 8.549 8.549 8.014 0.535 RESID 5 (S): N 121.367 121.367 111.674 9.693 RESID 5 (S): HA 4.441 4.441 4.040 0.401 RESID 5 (S): CA 59.423 59.423 59.096 0.327 RESID 5 (S): CB 66.092 66.092 63.353 2.739 RESID 5 (S): H 9.307 9.307 8.377 0.930 RESID 6 (K): N 122.742 122.742 119.777 2.965 RESID 6 (K): HA 4.223 4.223 4.531 -0.308 RESID 6 (K): CA 54.220 54.220 54.763 -0.543 RESID 6 (K): CB 33.256 33.256 34.380 -1.124 RESID 6 (K): H 8.804 8.804 8.261 0.543 RESID 7 (E): N 120.659 120.659 117.786 2.873 RESID 7 (E): HA 3.266 3.266 4.008 -0.742 RESID 7 (E): CA 59.098 59.098 57.562 1.536 RESID 7 (E): CB 29.290 29.290 30.120 -0.830 RESID 7 (E): H 8.034 8.034 8.494 -0.460 RESID 8 (Y): N 116.938 116.938 116.571 0.367 RESID 8 (Y): HA 3.935 3.935 4.564 -0.629 RESID 8 (Y): CA 60.557 60.557 58.751 1.806 RESID 8 (Y): CB 35.248 35.248 37.986 -2.738 RESID 8 (Y): H 9.324 9.324 8.965 0.359 RESID 9 (E): N 119.307 119.307 125.746 -6.439 RESID 9 (E): HA 4.507 4.507 4.469 0.038 RESID 9 (E): CA 55.436 55.436 56.392 -0.956 RESID 9 (E): CB 30.638 30.638 32.175 -1.538 RESID 9 (E): H 8.132 8.132 8.489 -0.357 RESID 10 (T): N 112.232 112.232 112.462 -0.230 RESID 10 (T): HA 4.586 4.586 4.846 -0.260 RESID 10 (T): CA 61.753 61.753 61.928 -0.175 RESID 10 (T): CB 69.408 69.408 70.072 -0.664 RESID 10 (T): H 8.095 8.095 8.366 -0.271 RESID 11 (C): N 119.943 119.943 123.202 -3.259 RESID 11 (C): HA 4.533 4.533 4.852 -0.319 RESID 11 (C): CA 55.588 55.588 56.804 -1.216 RESID 11 (C): CB 44.094 44.094 26.332 17.762 RESID 11 (C): H 8.344 8.344 8.584 -0.240 RESID 12 (V): N 121.481 121.481 123.185 -1.704 RESID 12 (V): HA 3.811 3.811 4.056 -0.245 RESID 12 (V): CA 63.381 63.381 59.992 3.389 RESID 12 (V): CB 32.099 32.099 32.270 -0.171 RESID 12 (V): H 7.402 7.402 8.074 -0.672 RESID 13 (R): N 129.794 129.794 122.551 7.243 RESID 13 (R): HA 4.303 4.303 4.030 0.273 RESID 13 (R): CA 55.594 55.594 60.483 -4.889 RESID 13 (R): CB 29.255 29.255 28.183 1.072 RESID 13 (R): H 8.598 8.598 8.703 -0.105 RESID 14 (P): HA 4.555 4.555 4.330 0.225 RESID 14 (P): CA 63.969 63.969 64.330 -0.361 RESID 14 (P): CB 33.342 33.342 31.566 1.776 RESID 15 (R): N 126.618 126.618 119.554 7.064 RESID 15 (R): HA 4.278 4.278 4.039 0.239 RESID 15 (R): CA 56.888 56.888 57.789 -0.901 RESID 15 (R): CB 30.539 30.539 30.360 0.178 RESID 15 (R): H 8.693 8.693 7.820 0.873 RESID 16 (K): N 119.478 119.478 118.142 1.336 RESID 16 (K): HA 4.541 4.541 3.927 0.614 RESID 16 (K): CA 54.204 54.204 56.402 -2.198 RESID 16 (K): CB 36.222 36.222 31.965 4.257 RESID 16 (K): H 8.609 8.609 7.946 0.663 RESID 17 (C): N 117.793 117.793 122.868 -5.075 RESID 17 (C): HA 4.599 4.599 4.282 0.317 RESID 17 (C): CA 54.273 54.273 60.495 -6.222 RESID 17 (C): CB 39.626 39.626 26.957 12.669 RESID 17 (C): H 8.815 8.815 8.840 -0.025 RESID 18 (Q): N 125.666 125.666 125.542 0.124 RESID 18 (Q): HA 4.268 4.268 4.377 -0.109 RESID 18 (Q): CA 53.981 53.981 58.527 -4.546 RESID 18 (Q): CB 29.268 29.268 27.794 1.474 RESID 18 (Q): H 9.357 9.357 8.806 0.551 RESID 19 (P): CB 30.732 30.732 30.790 -0.058 RESID 20 (P): HA 4.666 4.666 4.406 0.260 RESID 20 (P): CA 64.107 64.107 63.009 1.098 RESID 20 (P): CB 32.510 32.510 30.163 2.347 RESID 21 (L): N 122.986 122.986 121.654 1.332 RESID 21 (L): HA 4.184 4.184 4.636 -0.452 RESID 21 (L): CA 55.562 55.562 52.535 3.027 RESID 21 (L): CB 41.751 41.751 45.401 -3.650 RESID 21 (L): H 8.711 8.711 8.016 0.695 RESID 22 (K): N 118.732 118.732 118.653 0.079 RESID 22 (K): HA 4.544 4.544 4.552 -0.008 RESID 22 (K): CA 53.608 53.608 54.924 -1.316 RESID 22 (K): CB 36.331 36.331 36.324 0.007 RESID 22 (K): H 9.008 9.008 8.883 0.125 RESID 23 (C): N 123.466 123.466 119.078 4.388 RESID 23 (C): HA 4.710 4.710 5.451 -0.741 RESID 23 (C): CB 40.073 40.073 29.863 10.210 RESID 23 (C): H 8.650 8.650 8.926 -0.276 RESID 24 (N): N 130.764 130.764 117.847 12.917 RESID 24 (N): HA 4.756 4.756 4.766 -0.010 RESID 24 (N): CA 51.925 51.925 54.302 -2.377 RESID 24 (N): CB 38.905 38.905 39.493 -0.588 RESID 24 (N): H 8.862 8.862 8.910 -0.048 RESID 25 (K): N 117.853 117.853 118.368 -0.515 RESID 25 (K): HA 4.022 4.022 4.428 -0.406 RESID 25 (K): CA 58.980 58.980 56.667 2.313 RESID 25 (K): CB 31.875 31.875 32.593 -0.717 RESID 25 (K): H 8.268 8.268 7.910 0.358 RESID 26 (A): N 122.085 122.085 123.661 -1.576 RESID 26 (A): HA 4.370 4.370 4.403 -0.033 RESID 26 (A): CA 51.595 51.595 52.363 -0.768 RESID 26 (A): CB 18.192 18.192 18.566 -0.374 RESID 26 (A): H 7.285 7.285 8.083 -0.798 RESID 27 (Q): N 112.592 112.592 114.562 -1.970 RESID 27 (Q): HA 3.827 3.827 4.037 -0.210 RESID 27 (Q): CA 57.322 57.322 56.450 0.872 RESID 27 (Q): CB 26.287 26.287 26.067 0.220 RESID 27 (Q): H 8.217 8.217 8.195 0.022 RESID 28 (I): N 117.853 117.853 116.215 1.638 RESID 28 (I): HA 4.631 4.631 4.550 0.081 RESID 28 (I): CA 59.430 59.430 57.922 1.508 RESID 28 (I): CB 41.862 41.862 40.404 1.458 RESID 28 (I): H 7.727 7.727 8.253 -0.526 RESID 29 (C): N 121.223 121.223 127.311 -6.088 RESID 29 (C): HA 4.965 4.965 5.139 -0.174 RESID 29 (C): CA 54.759 54.759 59.790 -5.031 RESID 29 (C): CB 40.213 40.213 27.285 12.928 RESID 29 (C): H 8.151 8.151 9.092 -0.941 RESID 30 (V): N 117.790 117.790 119.762 -1.972 RESID 30 (V): HA 4.770 4.770 4.576 0.194 RESID 30 (V): CA 58.888 58.888 60.014 -1.126 RESID 30 (V): CB 36.172 36.172 34.627 1.545 RESID 30 (V): H 9.370 9.370 9.120 0.250 RESID 31 (D): N 122.993 122.993 116.548 6.445 RESID 31 (D): HA 4.745 4.745 5.022 -0.277 RESID 31 (D): CA 50.856 50.856 53.227 -2.371 RESID 31 (D): CB 42.340 42.340 43.873 -1.533 RESID 31 (D): H 9.170 9.170 8.402 0.768 RESID 32 (P): HA 4.402 4.402 4.404 -0.002 RESID 32 (P): CA 64.273 64.273 64.446 -0.173 RESID 32 (P): CB 32.400 32.400 32.067 0.333 RESID 33 (K): N 118.066 118.066 118.545 -0.479 RESID 33 (K): HA 4.130 4.130 4.233 -0.103 RESID 33 (K): CA 57.578 57.578 57.937 -0.359 RESID 33 (K): H 8.457 8.457 8.411 0.046 RESID 34 (K): N 118.755 118.755 119.434 -0.679 RESID 34 (K): HA 4.260 4.260 4.451 -0.191 RESID 34 (K): CA 56.803 56.803 56.052 0.751 RESID 34 (K): CB 33.071 33.071 33.120 -0.049 RESID 34 (K): H 7.784 7.784 7.765 0.019 RESID 35 (G): N 108.028 108.028 112.810 -4.782 RESID 35 (G): CA 45.450 45.450 45.295 0.155 RESID 35 (G): H 7.842 7.842 8.450 -0.608 N HA C CA CB H RESID 3 (P): ----- 0.018 ----- -0.779 0.373 ----- RESID 4 (L): -4.998 0.142 ----- -0.626 -0.886 0.535 RESID 5 (S): 9.693 0.401 ----- 0.327 2.739 0.930 RESID 6 (K): 2.965 -0.308 ----- -0.543 -1.124 0.543 RESID 7 (E): 2.873 -0.742 ----- 1.536 -0.830 -0.460 RESID 8 (Y): 0.367 -0.629 ----- 1.806 -2.738 0.359 RESID 9 (E): -6.439 0.038 ----- -0.956 -1.538 -0.357 RESID 10 (T): -0.230 -0.260 ----- -0.175 -0.664 -0.271 RESID 11 (C): -3.259 -0.319 ----- -1.216 17.762 -0.240 RESID 12 (V): -1.704 -0.245 ----- 3.389 -0.171 -0.672 RESID 13 (R): 7.243 0.273 ----- -4.889 1.072 -0.105 RESID 14 (P): ----- 0.225 ----- -0.361 1.776 ----- RESID 15 (R): 7.064 0.239 ----- -0.901 0.178 0.873 RESID 16 (K): 1.336 0.614 ----- -2.198 4.257 0.663 RESID 17 (C): -5.075 0.317 ----- -6.222 12.669 -0.025 RESID 18 (Q): 0.124 -0.109 ----- -4.546 1.474 0.551 RESID 19 (P): ----- ----- ----- ----- -0.058 ----- RESID 20 (P): ----- 0.260 ----- 1.098 2.347 ----- RESID 21 (L): 1.332 -0.452 ----- 3.027 -3.650 0.695 RESID 22 (K): 0.079 -0.008 ----- -1.316 0.007 0.125 RESID 23 (C): 4.388 -0.741 ----- ----- 10.210 -0.276 RESID 24 (N): 12.917 -0.010 ----- -2.377 -0.588 -0.048 RESID 25 (K): -0.515 -0.406 ----- 2.313 -0.717 0.358 RESID 26 (A): -1.576 -0.033 ----- -0.768 -0.374 -0.798 RESID 27 (Q): -1.970 -0.210 ----- 0.872 0.220 0.022 RESID 28 (I): 1.638 0.081 ----- 1.508 1.458 -0.526 RESID 29 (C): -6.088 -0.174 ----- -5.031 12.928 -0.941 RESID 30 (V): -1.972 0.194 ----- -1.126 1.545 0.250 RESID 31 (D): 6.445 -0.277 ----- -2.371 -1.533 0.768 RESID 32 (P): ----- -0.002 ----- -0.173 0.333 ----- RESID 33 (K): -0.479 -0.103 ----- -0.359 ----- 0.046 RESID 34 (K): -0.679 -0.191 ----- 0.751 -0.049 0.019 RESID 35 (G): -4.782 ----- ----- 0.155 ----- -0.608 DATA CS_STAT_INFO N RMS: 4.660 ppm Count: 29 Average Difference: -0.565 +/- 4.707 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 32 Average Difference: 0.078 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.303 ppm Count: 32 Average Difference: 0.640 +/- 2.248 ppm DATA CS_STAT_INFO CB RMS: 5.061 ppm Count: 32 Average Difference: -1.777 +/- 4.815 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 29 Average Difference: -0.050 +/- 0.517 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.168 120.168 117.304 2.864 RESID 2 (F): HA 4.795 4.795 4.381 0.414 RESID 2 (F): CA 55.848 55.848 56.672 -0.824 RESID 2 (F): CB 39.777 39.777 37.825 1.952 RESID 2 (F): H 8.111 8.111 8.008 0.103 RESID 3 (P): HA 4.543 4.543 4.535 0.008 RESID 3 (P): CA 62.381 62.381 62.775 -0.394 RESID 3 (P): CB 32.059 32.059 31.131 0.928 RESID 4 (L): N 122.876 122.876 122.797 0.079 RESID 4 (L): HA 4.595 4.595 4.657 -0.062 RESID 4 (L): CA 55.081 55.081 55.443 -0.362 RESID 4 (L): CB 42.364 42.364 42.785 -0.421 RESID 4 (L): H 8.549 8.549 7.843 0.706 RESID 5 (S): N 121.367 121.367 114.114 7.253 RESID 5 (S): HA 4.441 4.441 4.607 -0.166 RESID 5 (S): CA 59.423 59.423 57.589 1.834 RESID 5 (S): CB 66.092 66.092 65.975 0.117 RESID 5 (S): H 9.307 9.307 8.237 1.070 RESID 6 (K): N 122.742 122.742 124.570 -1.828 RESID 6 (K): HA 4.223 4.223 4.161 0.062 RESID 6 (K): CA 54.220 54.220 56.423 -2.203 RESID 6 (K): CB 33.256 33.256 32.968 0.288 RESID 6 (K): H 8.804 8.804 8.691 0.113 RESID 7 (E): N 120.659 120.659 118.695 1.964 RESID 7 (E): HA 3.266 3.266 3.689 -0.423 RESID 7 (E): CA 59.098 59.098 57.861 1.237 RESID 7 (E): CB 29.290 29.290 29.373 -0.083 RESID 7 (E): H 8.034 8.034 8.061 -0.027 RESID 8 (Y): N 116.938 116.938 122.064 -5.126 RESID 8 (Y): HA 3.935 3.935 3.919 0.016 RESID 8 (Y): CA 60.557 60.557 59.380 1.177 RESID 8 (Y): CB 35.248 35.248 36.833 -1.585 RESID 8 (Y): H 9.324 9.324 8.496 0.828 RESID 9 (E): N 119.307 119.307 116.953 2.354 RESID 9 (E): HA 4.507 4.507 3.970 0.537 RESID 9 (E): CA 55.436 55.436 58.810 -3.374 RESID 9 (E): CB 30.638 30.638 29.562 1.076 RESID 9 (E): H 8.132 8.132 8.746 -0.614 RESID 10 (T): N 112.232 112.232 110.332 1.900 RESID 10 (T): HA 4.586 4.586 4.652 -0.066 RESID 10 (T): CA 61.753 61.753 61.359 0.393 RESID 10 (T): CB 69.408 69.408 70.025 -0.617 RESID 10 (T): H 8.095 8.095 8.319 -0.224 RESID 11 (C): N 119.943 119.943 119.220 0.723 RESID 11 (C): HA 4.533 4.533 5.147 -0.614 RESID 11 (C): CA 55.588 55.588 57.159 -1.571 RESID 11 (C): CB 44.094 44.094 27.118 16.976 RESID 11 (C): H 8.344 8.344 8.519 -0.175 RESID 12 (V): N 121.481 121.481 119.224 2.257 RESID 12 (V): HA 3.811 3.811 4.025 -0.214 RESID 12 (V): CA 63.381 63.381 62.787 0.594 RESID 12 (V): CB 32.099 32.099 32.002 0.097 RESID 12 (V): H 7.402 7.402 7.273 0.129 RESID 13 (R): N 129.794 129.794 121.009 8.785 RESID 13 (R): HA 4.303 4.303 4.116 0.187 RESID 13 (R): CA 55.594 55.594 60.547 -4.953 RESID 13 (R): CB 29.255 29.255 27.702 1.553 RESID 13 (R): H 8.598 8.598 8.877 -0.279 RESID 14 (P): HA 4.555 4.555 4.617 -0.062 RESID 14 (P): CA 63.969 63.969 64.030 -0.061 RESID 14 (P): CB 33.342 33.342 31.526 1.816 RESID 15 (R): N 126.618 126.618 118.766 7.852 RESID 15 (R): HA 4.278 4.278 4.947 -0.669 RESID 15 (R): CA 56.888 56.888 53.579 3.309 RESID 15 (R): CB 30.539 30.539 30.420 0.119 RESID 15 (R): H 8.693 8.693 7.649 1.044 RESID 16 (K): N 119.478 119.478 119.219 0.259 RESID 16 (K): HA 4.541 4.541 4.117 0.424 RESID 16 (K): CA 54.204 54.204 56.907 -2.703 RESID 16 (K): CB 36.222 36.222 32.494 3.728 RESID 16 (K): H 8.609 8.609 7.350 1.259 RESID 17 (C): N 117.793 117.793 123.571 -5.778 RESID 17 (C): HA 4.599 4.599 4.526 0.073 RESID 17 (C): CA 54.273 54.273 59.962 -5.689 RESID 17 (C): CB 39.626 39.626 25.266 14.360 RESID 17 (C): H 8.815 8.815 8.809 0.006 RESID 18 (Q): N 125.666 125.666 128.156 -2.490 RESID 18 (Q): HA 4.268 4.268 4.219 0.049 RESID 18 (Q): CA 53.981 53.981 58.249 -4.268 RESID 18 (Q): CB 29.268 29.268 27.742 1.526 RESID 18 (Q): H 9.357 9.357 8.723 0.634 RESID 19 (P): CB 30.732 30.732 30.582 0.150 RESID 20 (P): HA 4.666 4.666 4.390 0.276 RESID 20 (P): CA 64.107 64.107 62.934 1.173 RESID 20 (P): CB 32.510 32.510 30.182 2.328 RESID 21 (L): N 122.986 122.986 121.534 1.452 RESID 21 (L): HA 4.184 4.184 4.854 -0.670 RESID 21 (L): CA 55.562 55.562 52.497 3.065 RESID 21 (L): CB 41.751 41.751 45.294 -3.542 RESID 21 (L): H 8.711 8.711 7.957 0.754 RESID 22 (K): N 118.732 118.732 119.431 -0.699 RESID 22 (K): HA 4.544 4.544 4.506 0.038 RESID 22 (K): CA 53.608 53.608 55.305 -1.697 RESID 22 (K): CB 36.331 36.331 35.060 1.271 RESID 22 (K): H 9.008 9.008 8.670 0.338 RESID 23 (C): N 123.466 123.466 122.007 1.459 RESID 23 (C): HA 4.710 4.710 4.554 0.156 RESID 23 (C): CB 40.073 40.073 28.716 11.357 RESID 23 (C): H 8.650 8.650 8.891 -0.241 RESID 24 (N): N 130.764 130.764 118.667 12.097 RESID 24 (N): HA 4.756 4.756 4.931 -0.175 RESID 24 (N): CA 51.925 51.925 53.545 -1.620 RESID 24 (N): CB 38.905 38.905 39.034 -0.129 RESID 24 (N): H 8.862 8.862 8.846 0.016 RESID 25 (K): N 117.853 117.853 116.539 1.314 RESID 25 (K): HA 4.022 4.022 4.408 -0.386 RESID 25 (K): CA 58.980 58.980 56.649 2.331 RESID 25 (K): CB 31.875 31.875 32.509 -0.634 RESID 25 (K): H 8.268 8.268 8.047 0.221 RESID 26 (A): N 122.085 122.085 123.358 -1.273 RESID 26 (A): HA 4.370 4.370 4.486 -0.116 RESID 26 (A): CA 51.595 51.595 52.270 -0.675 RESID 26 (A): CB 18.192 18.192 18.915 -0.723 RESID 26 (A): H 7.285 7.285 8.091 -0.806 RESID 27 (Q): N 112.592 112.592 115.643 -3.051 RESID 27 (Q): HA 3.827 3.827 3.954 -0.127 RESID 27 (Q): CA 57.322 57.322 56.324 0.998 RESID 27 (Q): CB 26.287 26.287 26.576 -0.289 RESID 27 (Q): H 8.217 8.217 8.092 0.125 RESID 28 (I): N 117.853 117.853 117.920 -0.067 RESID 28 (I): HA 4.631 4.631 4.290 0.341 RESID 28 (I): CA 59.430 59.430 60.552 -1.122 RESID 28 (I): CB 41.862 41.862 40.788 1.074 RESID 28 (I): H 7.727 7.727 8.313 -0.586 RESID 29 (C): N 121.223 121.223 117.720 3.503 RESID 29 (C): HA 4.965 4.965 4.329 0.636 RESID 29 (C): CA 54.759 54.759 60.160 -5.401 RESID 29 (C): CB 40.213 40.213 26.147 14.066 RESID 29 (C): H 8.151 8.151 8.468 -0.317 RESID 30 (V): N 117.790 117.790 120.147 -2.357 RESID 30 (V): HA 4.770 4.770 4.391 0.379 RESID 30 (V): CA 58.888 58.888 60.142 -1.254 RESID 30 (V): CB 36.172 36.172 34.887 1.285 RESID 30 (V): H 9.370 9.370 8.780 0.590 RESID 31 (D): N 122.993 122.993 118.950 4.043 RESID 31 (D): HA 4.745 4.745 4.961 -0.216 RESID 31 (D): CA 50.856 50.856 53.891 -3.035 RESID 31 (D): CB 42.340 42.340 42.036 0.304 RESID 31 (D): H 9.170 9.170 8.553 0.617 RESID 32 (P): HA 4.402 4.402 4.535 -0.133 RESID 32 (P): CA 64.273 64.273 64.056 0.217 RESID 32 (P): CB 32.400 32.400 32.264 0.136 RESID 33 (K): N 118.066 118.066 118.334 -0.268 RESID 33 (K): HA 4.130 4.130 4.148 -0.018 RESID 33 (K): CA 57.578 57.578 57.832 -0.254 RESID 33 (K): H 8.457 8.457 8.023 0.434 RESID 34 (K): N 118.755 118.755 116.314 2.441 RESID 34 (K): HA 4.260 4.260 4.380 -0.120 RESID 34 (K): CA 56.803 56.803 56.496 0.307 RESID 34 (K): CB 33.071 33.071 32.923 0.148 RESID 34 (K): H 7.784 7.784 7.543 0.241 RESID 35 (G): N 108.028 108.028 107.980 0.048 RESID 35 (G): CA 45.450 45.450 45.368 0.082 RESID 35 (G): H 7.842 7.842 8.008 -0.166 N HA C CA CB H RESID 3 (P): ----- 0.008 ----- -0.394 0.928 ----- RESID 4 (L): 0.079 -0.062 ----- -0.362 -0.421 0.706 RESID 5 (S): 7.253 -0.166 ----- 1.834 0.117 1.070 RESID 6 (K): -1.828 0.062 ----- -2.203 0.288 0.113 RESID 7 (E): 1.964 -0.423 ----- 1.237 -0.083 -0.027 RESID 8 (Y): -5.126 0.016 ----- 1.177 -1.585 0.828 RESID 9 (E): 2.354 0.537 ----- -3.374 1.076 -0.614 RESID 10 (T): 1.900 -0.066 ----- 0.393 -0.617 -0.224 RESID 11 (C): 0.723 -0.614 ----- -1.571 16.976 -0.175 RESID 12 (V): 2.257 -0.214 ----- 0.594 0.097 0.129 RESID 13 (R): 8.785 0.187 ----- -4.953 1.553 -0.279 RESID 14 (P): ----- -0.062 ----- -0.061 1.816 ----- RESID 15 (R): 7.852 -0.669 ----- 3.309 0.119 1.044 RESID 16 (K): 0.259 0.424 ----- -2.703 3.728 1.259 RESID 17 (C): -5.778 0.073 ----- -5.689 14.360 0.006 RESID 18 (Q): -2.490 0.049 ----- -4.268 1.526 0.634 RESID 19 (P): ----- ----- ----- ----- 0.150 ----- RESID 20 (P): ----- 0.276 ----- 1.173 2.328 ----- RESID 21 (L): 1.452 -0.670 ----- 3.065 -3.542 0.754 RESID 22 (K): -0.699 0.038 ----- -1.697 1.271 0.338 RESID 23 (C): 1.459 0.156 ----- ----- 11.357 -0.241 RESID 24 (N): 12.097 -0.175 ----- -1.620 -0.129 0.016 RESID 25 (K): 1.314 -0.386 ----- 2.331 -0.634 0.221 RESID 26 (A): -1.273 -0.116 ----- -0.675 -0.723 -0.806 RESID 27 (Q): -3.051 -0.127 ----- 0.998 -0.289 0.125 RESID 28 (I): -0.067 0.341 ----- -1.122 1.074 -0.586 RESID 29 (C): 3.503 0.636 ----- -5.401 14.066 -0.317 RESID 30 (V): -2.357 0.379 ----- -1.254 1.285 0.590 RESID 31 (D): 4.043 -0.216 ----- -3.035 0.304 0.617 RESID 32 (P): ----- -0.133 ----- 0.217 0.136 ----- RESID 33 (K): -0.268 -0.018 ----- -0.254 ----- 0.434 RESID 34 (K): 2.441 -0.120 ----- 0.307 0.148 0.241 RESID 35 (G): 0.048 ----- ----- 0.082 ----- -0.166 DATA CS_STAT_INFO N RMS: 4.117 ppm Count: 29 Average Difference: -1.369 +/- 3.951 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 32 Average Difference: 0.020 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.401 ppm Count: 32 Average Difference: 0.773 +/- 2.309 ppm DATA CS_STAT_INFO CB RMS: 5.231 ppm Count: 32 Average Difference: -2.145 +/- 4.848 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 29 Average Difference: -0.200 +/- 0.525 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.168 120.168 121.656 -1.488 RESID 2 (F): HA 4.795 4.795 4.834 -0.039 RESID 2 (F): CA 55.848 55.848 55.043 0.805 RESID 2 (F): CB 39.777 39.777 39.047 0.730 RESID 2 (F): H 8.111 8.111 7.570 0.541 RESID 3 (P): HA 4.543 4.543 4.531 0.012 RESID 3 (P): CA 62.381 62.381 62.797 -0.416 RESID 3 (P): CB 32.059 32.059 32.113 -0.054 RESID 4 (L): N 122.876 122.876 117.438 5.438 RESID 4 (L): HA 4.595 4.595 4.734 -0.139 RESID 4 (L): CA 55.081 55.081 54.203 0.878 RESID 4 (L): CB 42.364 42.364 43.162 -0.798 RESID 4 (L): H 8.549 8.549 7.852 0.697 RESID 5 (S): N 121.367 121.367 115.284 6.083 RESID 5 (S): HA 4.441 4.441 4.761 -0.320 RESID 5 (S): CA 59.423 59.423 58.322 1.101 RESID 5 (S): CB 66.092 66.092 63.985 2.107 RESID 5 (S): H 9.307 9.307 8.368 0.939 RESID 6 (K): N 122.742 122.742 117.745 4.997 RESID 6 (K): HA 4.223 4.223 4.538 -0.315 RESID 6 (K): CA 54.220 54.220 55.496 -1.276 RESID 6 (K): CB 33.256 33.256 34.388 -1.132 RESID 6 (K): H 8.804 8.804 8.134 0.670 RESID 7 (E): N 120.659 120.659 117.682 2.977 RESID 7 (E): HA 3.266 3.266 3.883 -0.617 RESID 7 (E): CA 59.098 59.098 57.567 1.531 RESID 7 (E): CB 29.290 29.290 28.939 0.351 RESID 7 (E): H 8.034 8.034 8.649 -0.615 RESID 8 (Y): N 116.938 116.938 114.145 2.793 RESID 8 (Y): HA 3.935 3.935 4.536 -0.601 RESID 8 (Y): CA 60.557 60.557 58.786 1.771 RESID 8 (Y): CB 35.248 35.248 37.753 -2.505 RESID 8 (Y): H 9.324 9.324 8.269 1.055 RESID 9 (E): N 119.307 119.307 119.828 -0.521 RESID 9 (E): HA 4.507 4.507 4.042 0.465 RESID 9 (E): CA 55.436 55.436 56.831 -1.395 RESID 9 (E): CB 30.638 30.638 30.216 0.422 RESID 9 (E): H 8.132 8.132 7.032 1.100 RESID 10 (T): N 112.232 112.232 114.580 -2.348 RESID 10 (T): HA 4.586 4.586 4.283 0.303 RESID 10 (T): CA 61.753 61.753 62.867 -1.114 RESID 10 (T): CB 69.408 69.408 69.902 -0.494 RESID 10 (T): H 8.095 8.095 8.513 -0.418 RESID 11 (C): N 119.943 119.943 121.586 -1.643 RESID 11 (C): HA 4.533 4.533 5.080 -0.547 RESID 11 (C): CA 55.588 55.588 55.284 0.304 RESID 11 (C): CB 44.094 44.094 26.180 17.914 RESID 11 (C): H 8.344 8.344 8.203 0.141 RESID 12 (V): N 121.481 121.481 118.226 3.255 RESID 12 (V): HA 3.811 3.811 3.997 -0.186 RESID 12 (V): CA 63.381 63.381 62.384 0.997 RESID 12 (V): CB 32.099 32.099 32.428 -0.329 RESID 12 (V): H 7.402 7.402 7.261 0.141 RESID 13 (R): N 129.794 129.794 120.205 9.589 RESID 13 (R): HA 4.303 4.303 4.107 0.196 RESID 13 (R): CA 55.594 55.594 60.864 -5.270 RESID 13 (R): CB 29.255 29.255 28.125 1.130 RESID 13 (R): H 8.598 8.598 8.720 -0.122 RESID 14 (P): HA 4.555 4.555 4.360 0.195 RESID 14 (P): CA 63.969 63.969 63.911 0.058 RESID 14 (P): CB 33.342 33.342 31.502 1.840 RESID 15 (R): N 126.618 126.618 119.058 7.560 RESID 15 (R): HA 4.278 4.278 4.443 -0.165 RESID 15 (R): CA 56.888 56.888 53.724 3.164 RESID 15 (R): CB 30.539 30.539 29.881 0.658 RESID 15 (R): H 8.693 8.693 7.240 1.453 RESID 16 (K): N 119.478 119.478 120.858 -1.380 RESID 16 (K): HA 4.541 4.541 4.111 0.430 RESID 16 (K): CA 54.204 54.204 57.042 -2.838 RESID 16 (K): CB 36.222 36.222 32.228 3.994 RESID 16 (K): H 8.609 8.609 7.475 1.134 RESID 17 (C): N 117.793 117.793 125.556 -7.763 RESID 17 (C): HA 4.599 4.599 4.410 0.189 RESID 17 (C): CA 54.273 54.273 60.246 -5.973 RESID 17 (C): CB 39.626 39.626 26.933 12.694 RESID 17 (C): H 8.815 8.815 8.770 0.045 RESID 18 (Q): N 125.666 125.666 126.093 -0.427 RESID 18 (Q): HA 4.268 4.268 4.283 -0.015 RESID 18 (Q): CA 53.981 53.981 58.547 -4.566 RESID 18 (Q): CB 29.268 29.268 27.562 1.706 RESID 18 (Q): H 9.357 9.357 8.669 0.688 RESID 19 (P): CB 30.732 30.732 30.751 -0.019 RESID 20 (P): HA 4.666 4.666 4.407 0.259 RESID 20 (P): CA 64.107 64.107 63.023 1.085 RESID 20 (P): CB 32.510 32.510 30.045 2.465 RESID 21 (L): N 122.986 122.986 121.603 1.383 RESID 21 (L): HA 4.184 4.184 4.595 -0.411 RESID 21 (L): CA 55.562 55.562 52.639 2.923 RESID 21 (L): CB 41.751 41.751 45.166 -3.416 RESID 21 (L): H 8.711 8.711 8.021 0.690 RESID 22 (K): N 118.732 118.732 119.050 -0.318 RESID 22 (K): HA 4.544 4.544 4.531 0.013 RESID 22 (K): CA 53.608 53.608 55.269 -1.661 RESID 22 (K): CB 36.331 36.331 35.042 1.289 RESID 22 (K): H 9.008 9.008 8.690 0.318 RESID 23 (C): N 123.466 123.466 121.944 1.522 RESID 23 (C): HA 4.710 4.710 4.564 0.146 RESID 23 (C): CB 40.073 40.073 28.577 11.496 RESID 23 (C): H 8.650 8.650 8.973 -0.323 RESID 24 (N): N 130.764 130.764 118.339 12.425 RESID 24 (N): HA 4.756 4.756 4.641 0.115 RESID 24 (N): CA 51.925 51.925 54.269 -2.344 RESID 24 (N): CB 38.905 38.905 39.252 -0.347 RESID 24 (N): H 8.862 8.862 8.873 -0.011 RESID 25 (K): N 117.853 117.853 119.395 -1.542 RESID 25 (K): HA 4.022 4.022 4.458 -0.436 RESID 25 (K): CA 58.980 58.980 56.952 2.029 RESID 25 (K): CB 31.875 31.875 32.531 -0.656 RESID 25 (K): H 8.268 8.268 7.924 0.344 RESID 26 (A): N 122.085 122.085 123.404 -1.319 RESID 26 (A): HA 4.370 4.370 4.422 -0.052 RESID 26 (A): CA 51.595 51.595 52.578 -0.983 RESID 26 (A): CB 18.192 18.192 18.987 -0.795 RESID 26 (A): H 7.285 7.285 7.849 -0.564 RESID 27 (Q): N 112.592 112.592 115.314 -2.722 RESID 27 (Q): HA 3.827 3.827 3.977 -0.150 RESID 27 (Q): CA 57.322 57.322 56.310 1.012 RESID 27 (Q): CB 26.287 26.287 26.226 0.061 RESID 27 (Q): H 8.217 8.217 8.145 0.072 RESID 28 (I): N 117.853 117.853 118.131 -0.278 RESID 28 (I): HA 4.631 4.631 4.712 -0.081 RESID 28 (I): CA 59.430 59.430 60.230 -0.800 RESID 28 (I): CB 41.862 41.862 40.570 1.292 RESID 28 (I): H 7.727 7.727 8.283 -0.556 RESID 29 (C): N 121.223 121.223 118.758 2.465 RESID 29 (C): HA 4.965 4.965 4.301 0.664 RESID 29 (C): CA 54.759 54.759 60.595 -5.836 RESID 29 (C): CB 40.213 40.213 26.305 13.908 RESID 29 (C): H 8.151 8.151 8.241 -0.090 RESID 30 (V): N 117.790 117.790 118.648 -0.858 RESID 30 (V): HA 4.770 4.770 4.556 0.214 RESID 30 (V): CA 58.888 58.888 60.444 -1.556 RESID 30 (V): CB 36.172 36.172 34.913 1.259 RESID 30 (V): H 9.370 9.370 8.860 0.510 RESID 31 (D): N 122.993 122.993 117.947 5.046 RESID 31 (D): HA 4.745 4.745 4.884 -0.139 RESID 31 (D): CA 50.856 50.856 53.287 -2.431 RESID 31 (D): CB 42.340 42.340 42.992 -0.652 RESID 31 (D): H 9.170 9.170 8.377 0.793 RESID 32 (P): HA 4.402 4.402 4.416 -0.014 RESID 32 (P): CA 64.273 64.273 63.985 0.288 RESID 32 (P): CB 32.400 32.400 32.421 -0.021 RESID 33 (K): N 118.066 118.066 119.499 -1.433 RESID 33 (K): HA 4.130 4.130 4.173 -0.043 RESID 33 (K): CA 57.578 57.578 58.381 -0.803 RESID 33 (K): H 8.457 8.457 8.426 0.031 RESID 34 (K): N 118.755 118.755 118.411 0.344 RESID 34 (K): HA 4.260 4.260 4.506 -0.246 RESID 34 (K): CA 56.803 56.803 56.407 0.397 RESID 34 (K): CB 33.071 33.071 33.283 -0.212 RESID 34 (K): H 7.784 7.784 7.950 -0.166 RESID 35 (G): N 108.028 108.028 110.996 -2.968 RESID 35 (G): CA 45.450 45.450 44.916 0.534 RESID 35 (G): H 7.842 7.842 7.970 -0.128 N HA C CA CB H RESID 3 (P): ----- 0.012 ----- -0.416 -0.054 ----- RESID 4 (L): 5.438 -0.139 ----- 0.878 -0.798 0.697 RESID 5 (S): 6.083 -0.320 ----- 1.101 2.107 0.939 RESID 6 (K): 4.997 -0.315 ----- -1.276 -1.132 0.670 RESID 7 (E): 2.977 -0.617 ----- 1.531 0.351 -0.615 RESID 8 (Y): 2.793 -0.601 ----- 1.771 -2.505 1.055 RESID 9 (E): -0.521 0.465 ----- -1.395 0.422 1.100 RESID 10 (T): -2.348 0.303 ----- -1.114 -0.494 -0.418 RESID 11 (C): -1.643 -0.547 ----- 0.304 17.914 0.141 RESID 12 (V): 3.255 -0.186 ----- 0.997 -0.329 0.141 RESID 13 (R): 9.589 0.196 ----- -5.270 1.130 -0.122 RESID 14 (P): ----- 0.195 ----- 0.058 1.840 ----- RESID 15 (R): 7.560 -0.165 ----- 3.164 0.658 1.453 RESID 16 (K): -1.380 0.430 ----- -2.838 3.994 1.134 RESID 17 (C): -7.763 0.189 ----- -5.973 12.694 0.045 RESID 18 (Q): -0.427 -0.015 ----- -4.566 1.706 0.688 RESID 19 (P): ----- ----- ----- ----- -0.019 ----- RESID 20 (P): ----- 0.259 ----- 1.085 2.465 ----- RESID 21 (L): 1.383 -0.411 ----- 2.923 -3.416 0.690 RESID 22 (K): -0.318 0.013 ----- -1.661 1.289 0.318 RESID 23 (C): 1.522 0.146 ----- ----- 11.496 -0.323 RESID 24 (N): 12.425 0.115 ----- -2.344 -0.347 -0.011 RESID 25 (K): -1.542 -0.436 ----- 2.029 -0.656 0.344 RESID 26 (A): -1.319 -0.052 ----- -0.983 -0.795 -0.564 RESID 27 (Q): -2.722 -0.150 ----- 1.012 0.061 0.072 RESID 28 (I): -0.278 -0.081 ----- -0.800 1.292 -0.556 RESID 29 (C): 2.465 0.664 ----- -5.836 13.908 -0.090 RESID 30 (V): -0.858 0.214 ----- -1.556 1.259 0.510 RESID 31 (D): 5.046 -0.139 ----- -2.431 -0.652 0.793 RESID 32 (P): ----- -0.014 ----- 0.288 -0.021 ----- RESID 33 (K): -1.433 -0.043 ----- -0.803 ----- 0.031 RESID 34 (K): 0.344 -0.246 ----- 0.397 -0.212 -0.166 RESID 35 (G): -2.968 ----- ----- 0.534 ----- -0.128 DATA CS_STAT_INFO N RMS: 4.373 ppm Count: 29 Average Difference: -1.340 +/- 4.236 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 32 Average Difference: 0.041 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.403 ppm Count: 32 Average Difference: 0.637 +/- 2.354 ppm DATA CS_STAT_INFO CB RMS: 5.213 ppm Count: 32 Average Difference: -1.996 +/- 4.893 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 29 Average Difference: -0.289 +/- 0.563 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.168 120.168 119.644 0.524 RESID 2 (F): HA 4.795 4.795 5.162 -0.367 RESID 2 (F): CA 55.848 55.848 56.126 -0.278 RESID 2 (F): CB 39.777 39.777 39.423 0.354 RESID 2 (F): H 8.111 8.111 6.938 1.173 RESID 3 (P): HA 4.543 4.543 4.354 0.189 RESID 3 (P): CA 62.381 62.381 63.709 -1.328 RESID 3 (P): CB 32.059 32.059 32.139 -0.080 RESID 4 (L): N 122.876 122.876 119.067 3.809 RESID 4 (L): HA 4.595 4.595 3.991 0.604 RESID 4 (L): CA 55.081 55.081 55.021 0.060 RESID 4 (L): CB 42.364 42.364 42.007 0.357 RESID 4 (L): H 8.549 8.549 7.944 0.605 RESID 5 (S): N 121.367 121.367 121.888 -0.521 RESID 5 (S): HA 4.441 4.441 4.650 -0.209 RESID 5 (S): CA 59.423 59.423 58.302 1.121 RESID 5 (S): CB 66.092 66.092 64.603 1.488 RESID 5 (S): H 9.307 9.307 8.629 0.678 RESID 6 (K): N 122.742 122.742 122.989 -0.247 RESID 6 (K): HA 4.223 4.223 4.397 -0.174 RESID 6 (K): CA 54.220 54.220 55.584 -1.364 RESID 6 (K): CB 33.256 33.256 33.200 0.056 RESID 6 (K): H 8.804 8.804 8.312 0.492 RESID 7 (E): N 120.659 120.659 119.109 1.550 RESID 7 (E): HA 3.266 3.266 3.924 -0.658 RESID 7 (E): CA 59.098 59.098 57.417 1.681 RESID 7 (E): CB 29.290 29.290 29.513 -0.223 RESID 7 (E): H 8.034 8.034 8.555 -0.521 RESID 8 (Y): N 116.938 116.938 117.695 -0.757 RESID 8 (Y): HA 3.935 3.935 4.569 -0.634 RESID 8 (Y): CA 60.557 60.557 58.567 1.990 RESID 8 (Y): CB 35.248 35.248 37.341 -2.093 RESID 8 (Y): H 9.324 9.324 8.927 0.397 RESID 9 (E): N 119.307 119.307 126.665 -7.358 RESID 9 (E): HA 4.507 4.507 4.460 0.047 RESID 9 (E): CA 55.436 55.436 56.374 -0.938 RESID 9 (E): CB 30.638 30.638 31.781 -1.143 RESID 9 (E): H 8.132 8.132 8.973 -0.841 RESID 10 (T): N 112.232 112.232 111.195 1.037 RESID 10 (T): HA 4.586 4.586 4.699 -0.113 RESID 10 (T): CA 61.753 61.753 61.788 -0.035 RESID 10 (T): CB 69.408 69.408 71.471 -2.063 RESID 10 (T): H 8.095 8.095 7.886 0.209 RESID 11 (C): N 119.943 119.943 119.432 0.511 RESID 11 (C): HA 4.533 4.533 4.795 -0.262 RESID 11 (C): CA 55.588 55.588 57.085 -1.497 RESID 11 (C): CB 44.094 44.094 26.884 17.210 RESID 11 (C): H 8.344 8.344 8.310 0.034 RESID 12 (V): N 121.481 121.481 122.821 -1.340 RESID 12 (V): HA 3.811 3.811 4.196 -0.385 RESID 12 (V): CA 63.381 63.381 59.831 3.550 RESID 12 (V): CB 32.099 32.099 32.884 -0.785 RESID 12 (V): H 7.402 7.402 7.871 -0.469 RESID 13 (R): N 129.794 129.794 122.775 7.019 RESID 13 (R): HA 4.303 4.303 4.042 0.261 RESID 13 (R): CA 55.594 55.594 61.171 -5.577 RESID 13 (R): CB 29.255 29.255 28.338 0.917 RESID 13 (R): H 8.598 8.598 8.865 -0.267 RESID 14 (P): HA 4.555 4.555 4.355 0.200 RESID 14 (P): CA 63.969 63.969 64.293 -0.324 RESID 14 (P): CB 33.342 33.342 31.421 1.921 RESID 15 (R): N 126.618 126.618 117.611 9.007 RESID 15 (R): HA 4.278 4.278 4.146 0.132 RESID 15 (R): CA 56.888 56.888 54.206 2.682 RESID 15 (R): CB 30.539 30.539 30.755 -0.216 RESID 15 (R): H 8.693 8.693 7.475 1.218 RESID 16 (K): N 119.478 119.478 120.587 -1.109 RESID 16 (K): HA 4.541 4.541 4.065 0.476 RESID 16 (K): CA 54.204 54.204 57.337 -3.133 RESID 16 (K): CB 36.222 36.222 33.230 2.992 RESID 16 (K): H 8.609 8.609 7.110 1.499 RESID 17 (C): N 117.793 117.793 123.135 -5.342 RESID 17 (C): HA 4.599 4.599 4.381 0.218 RESID 17 (C): CA 54.273 54.273 60.431 -6.159 RESID 17 (C): CB 39.626 39.626 25.295 14.331 RESID 17 (C): H 8.815 8.815 8.811 0.004 RESID 18 (Q): N 125.666 125.666 127.992 -2.326 RESID 18 (Q): HA 4.268 4.268 4.166 0.102 RESID 18 (Q): CA 53.981 53.981 58.253 -4.272 RESID 18 (Q): CB 29.268 29.268 27.711 1.557 RESID 18 (Q): H 9.357 9.357 8.682 0.675 RESID 19 (P): CB 30.732 30.732 30.642 0.090 RESID 20 (P): HA 4.666 4.666 4.407 0.259 RESID 20 (P): CA 64.107 64.107 62.954 1.153 RESID 20 (P): CB 32.510 32.510 30.336 2.174 RESID 21 (L): N 122.986 122.986 122.804 0.182 RESID 21 (L): HA 4.184 4.184 5.229 -1.045 RESID 21 (L): CA 55.562 55.562 52.469 3.093 RESID 21 (L): CB 41.751 41.751 45.341 -3.590 RESID 21 (L): H 8.711 8.711 7.897 0.814 RESID 22 (K): N 118.732 118.732 119.946 -1.214 RESID 22 (K): HA 4.544 4.544 4.521 0.023 RESID 22 (K): CA 53.608 53.608 55.374 -1.766 RESID 22 (K): CB 36.331 36.331 34.631 1.700 RESID 22 (K): H 9.008 9.008 8.622 0.386 RESID 23 (C): N 123.466 123.466 122.149 1.317 RESID 23 (C): HA 4.710 4.710 4.633 0.077 RESID 23 (C): CB 40.073 40.073 29.457 10.616 RESID 23 (C): H 8.650 8.650 8.944 -0.294 RESID 24 (N): N 130.764 130.764 118.342 12.422 RESID 24 (N): HA 4.756 4.756 4.670 0.086 RESID 24 (N): CA 51.925 51.925 54.050 -2.125 RESID 24 (N): CB 38.905 38.905 39.197 -0.292 RESID 24 (N): H 8.862 8.862 8.856 0.006 RESID 25 (K): N 117.853 117.853 119.010 -1.157 RESID 25 (K): HA 4.022 4.022 4.364 -0.342 RESID 25 (K): CA 58.980 58.980 56.816 2.164 RESID 25 (K): CB 31.875 31.875 32.941 -1.065 RESID 25 (K): H 8.268 8.268 8.215 0.053 RESID 26 (A): N 122.085 122.085 122.931 -0.846 RESID 26 (A): HA 4.370 4.370 4.422 -0.052 RESID 26 (A): CA 51.595 51.595 52.248 -0.653 RESID 26 (A): CB 18.192 18.192 19.080 -0.888 RESID 26 (A): H 7.285 7.285 7.806 -0.521 RESID 27 (Q): N 112.592 112.592 116.591 -3.999 RESID 27 (Q): HA 3.827 3.827 4.035 -0.208 RESID 27 (Q): CA 57.322 57.322 56.657 0.665 RESID 27 (Q): CB 26.287 26.287 27.593 -1.306 RESID 27 (Q): H 8.217 8.217 7.904 0.313 RESID 28 (I): N 117.853 117.853 118.607 -0.754 RESID 28 (I): HA 4.631 4.631 4.278 0.353 RESID 28 (I): CA 59.430 59.430 60.816 -1.386 RESID 28 (I): CB 41.862 41.862 41.128 0.734 RESID 28 (I): H 7.727 7.727 8.256 -0.529 RESID 29 (C): N 121.223 121.223 118.517 2.706 RESID 29 (C): HA 4.965 4.965 4.284 0.681 RESID 29 (C): CA 54.759 54.759 60.699 -5.940 RESID 29 (C): CB 40.213 40.213 25.826 14.387 RESID 29 (C): H 8.151 8.151 8.435 -0.284 RESID 30 (V): N 117.790 117.790 119.071 -1.281 RESID 30 (V): HA 4.770 4.770 4.451 0.319 RESID 30 (V): CA 58.888 58.888 60.835 -1.947 RESID 30 (V): CB 36.172 36.172 34.994 1.178 RESID 30 (V): H 9.370 9.370 8.768 0.602 RESID 31 (D): N 122.993 122.993 116.329 6.664 RESID 31 (D): HA 4.745 4.745 4.906 -0.161 RESID 31 (D): CA 50.856 50.856 53.212 -2.356 RESID 31 (D): CB 42.340 42.340 41.042 1.298 RESID 31 (D): H 9.170 9.170 8.385 0.785 RESID 32 (P): HA 4.402 4.402 4.514 -0.112 RESID 32 (P): CA 64.273 64.273 63.591 0.682 RESID 32 (P): CB 32.400 32.400 30.675 1.724 RESID 33 (K): N 118.066 118.066 118.667 -0.601 RESID 33 (K): HA 4.130 4.130 4.441 -0.311 RESID 33 (K): CA 57.578 57.578 56.889 0.689 RESID 33 (K): H 8.457 8.457 8.583 -0.126 RESID 34 (K): N 118.755 118.755 121.131 -2.376 RESID 34 (K): HA 4.260 4.260 4.570 -0.310 RESID 34 (K): CA 56.803 56.803 55.151 1.653 RESID 34 (K): CB 33.071 33.071 32.444 0.627 RESID 34 (K): H 7.784 7.784 7.903 -0.119 RESID 35 (G): N 108.028 108.028 111.052 -3.024 RESID 35 (G): CA 45.450 45.450 44.830 0.620 RESID 35 (G): H 7.842 7.842 8.238 -0.396 N HA C CA CB H RESID 3 (P): ----- 0.189 ----- -1.328 -0.080 ----- RESID 4 (L): 3.809 0.604 ----- 0.060 0.357 0.605 RESID 5 (S): -0.521 -0.209 ----- 1.121 1.488 0.678 RESID 6 (K): -0.247 -0.174 ----- -1.364 0.056 0.492 RESID 7 (E): 1.550 -0.658 ----- 1.681 -0.223 -0.521 RESID 8 (Y): -0.757 -0.634 ----- 1.990 -2.093 0.397 RESID 9 (E): -7.358 0.047 ----- -0.938 -1.143 -0.841 RESID 10 (T): 1.037 -0.113 ----- -0.035 -2.063 0.209 RESID 11 (C): 0.511 -0.262 ----- -1.497 17.210 0.034 RESID 12 (V): -1.340 -0.385 ----- 3.550 -0.785 -0.469 RESID 13 (R): 7.019 0.261 ----- -5.577 0.917 -0.267 RESID 14 (P): ----- 0.200 ----- -0.324 1.921 ----- RESID 15 (R): 9.007 0.132 ----- 2.682 -0.216 1.218 RESID 16 (K): -1.109 0.476 ----- -3.133 2.992 1.499 RESID 17 (C): -5.342 0.218 ----- -6.159 14.331 0.004 RESID 18 (Q): -2.326 0.102 ----- -4.272 1.557 0.675 RESID 19 (P): ----- ----- ----- ----- 0.090 ----- RESID 20 (P): ----- 0.259 ----- 1.153 2.174 ----- RESID 21 (L): 0.182 -1.045 ----- 3.093 -3.590 0.814 RESID 22 (K): -1.214 0.023 ----- -1.766 1.700 0.386 RESID 23 (C): 1.317 0.077 ----- ----- 10.616 -0.294 RESID 24 (N): 12.422 0.086 ----- -2.125 -0.292 0.006 RESID 25 (K): -1.157 -0.342 ----- 2.164 -1.065 0.053 RESID 26 (A): -0.846 -0.052 ----- -0.653 -0.888 -0.521 RESID 27 (Q): -3.999 -0.208 ----- 0.665 -1.306 0.313 RESID 28 (I): -0.754 0.353 ----- -1.386 0.734 -0.529 RESID 29 (C): 2.706 0.681 ----- -5.940 14.387 -0.284 RESID 30 (V): -1.281 0.319 ----- -1.947 1.178 0.602 RESID 31 (D): 6.664 -0.161 ----- -2.356 1.298 0.785 RESID 32 (P): ----- -0.112 ----- 0.682 1.724 ----- RESID 33 (K): -0.601 -0.311 ----- 0.689 ----- -0.126 RESID 34 (K): -2.376 -0.310 ----- 1.653 0.627 -0.119 RESID 35 (G): -3.024 ----- ----- 0.620 ----- -0.396 DATA CS_STAT_INFO N RMS: 4.092 ppm Count: 29 Average Difference: -0.431 +/- 4.141 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 32 Average Difference: 0.041 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.541 ppm Count: 32 Average Difference: 0.602 +/- 2.508 ppm DATA CS_STAT_INFO CB RMS: 5.248 ppm Count: 32 Average Difference: -1.936 +/- 4.956 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 29 Average Difference: -0.192 +/- 0.592 ppm