For BMRB entry 17533: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 119.064 4.116 RESID 2 (E): HA 4.259 4.259 4.568 -0.309 RESID 2 (E): CA 55.790 55.790 56.295 -0.505 RESID 2 (E): CB 30.930 30.930 29.532 1.398 RESID 2 (E): H 8.088 8.088 8.511 -0.423 RESID 3 (W): N 123.710 123.710 122.282 1.428 RESID 3 (W): HA 4.614 4.614 4.929 -0.315 RESID 3 (W): CA 54.910 54.910 55.569 -0.659 RESID 3 (W): CB 28.800 28.800 30.517 -1.717 RESID 3 (W): H 8.143 8.143 8.082 0.061 RESID 4 (P): HA 4.290 4.290 4.455 -0.165 RESID 4 (P): CA 64.170 64.170 63.477 0.693 RESID 4 (P): CB 31.780 31.780 31.205 0.575 RESID 5 (W): N 117.357 117.357 124.964 -7.607 RESID 5 (W): HA 4.624 4.624 4.924 -0.300 RESID 5 (W): CA 57.520 57.520 54.978 2.542 RESID 5 (W): CB 28.480 28.480 29.044 -0.564 RESID 5 (W): H 7.371 7.371 7.932 -0.561 RESID 6 (N): N 119.590 119.590 118.711 0.879 RESID 6 (N): HA 4.671 4.671 4.311 0.360 RESID 6 (N): CA 53.140 53.140 52.105 1.034 RESID 6 (N): CB 38.510 38.510 38.571 -0.061 RESID 6 (N): H 7.959 7.959 7.664 0.295 RESID 7 (R): N 120.540 120.540 120.713 -0.173 RESID 7 (R): HA 4.246 4.246 3.985 0.261 RESID 7 (R): CA 55.920 55.920 56.923 -1.004 RESID 7 (R): CB 31.480 31.480 29.484 1.996 RESID 7 (R): H 7.806 7.806 8.504 -0.698 RESID 11 (K): N 123.510 123.510 122.706 0.804 RESID 11 (K): HA 4.276 4.276 3.538 0.738 RESID 11 (K): CA 56.160 56.160 56.318 -0.158 RESID 11 (K): CB 33.360 33.360 32.037 1.323 RESID 11 (K): H 8.171 8.171 8.022 0.149 RESID 21 (D): N 119.900 119.900 121.878 -1.978 RESID 21 (D): HA 4.497 4.497 4.749 -0.252 RESID 21 (D): CA 54.300 54.300 54.956 -0.656 RESID 21 (D): CB 41.330 41.330 42.389 -1.059 RESID 21 (D): H 8.047 8.047 8.347 -0.300 RESID 22 (K): N 120.130 120.130 120.733 -0.603 RESID 22 (K): HA 4.103 4.103 4.035 0.068 RESID 22 (K): CA 56.350 56.350 57.655 -1.305 RESID 22 (K): CB 32.720 32.720 32.067 0.653 RESID 22 (K): H 7.992 7.992 8.856 -0.864 RESID 23 (W): N 120.070 120.070 119.009 1.061 RESID 23 (W): HA 4.554 4.554 4.408 0.146 RESID 23 (W): CA 57.760 57.760 56.542 1.218 RESID 23 (W): CB 29.630 29.630 29.617 0.013 RESID 23 (W): H 7.995 7.995 7.903 0.092 RESID 24 (C): N 118.950 118.950 119.327 -0.377 RESID 24 (C): HA 4.460 4.460 3.084 1.376 RESID 24 (C): CA 57.300 57.300 57.732 -0.432 RESID 24 (C): CB 40.740 40.740 25.988 14.752 RESID 24 (C): H 8.268 8.268 7.265 1.003 RESID 25 (R): N 121.070 121.070 123.216 -2.146 RESID 25 (R): HA 4.164 4.164 4.223 -0.059 RESID 25 (R): CA 56.310 56.310 56.485 -0.175 RESID 25 (R): CB 30.420 30.420 30.617 -0.197 RESID 25 (R): H 8.165 8.165 8.308 -0.143 RESID 26 (L): N 119.870 119.870 115.467 4.403 RESID 26 (L): HA 4.243 4.243 4.668 -0.425 RESID 26 (L): CA 55.950 55.950 51.806 4.144 RESID 26 (L): CB 42.520 42.520 43.547 -1.026 RESID 26 (L): H 7.833 7.833 7.255 0.578 RESID 27 (N): N 117.025 117.025 118.657 -1.632 RESID 27 (N): HA 4.481 4.481 4.488 -0.007 RESID 27 (N): CA 53.950 53.950 53.283 0.667 RESID 27 (N): CB 38.480 38.480 38.468 0.013 RESID 27 (N): H 8.078 8.078 8.315 -0.237 RESID 28 (L): N 120.260 120.260 125.914 -5.654 RESID 28 (L): HA 4.362 4.362 4.252 0.110 RESID 28 (L): CA 55.130 55.130 54.945 0.185 RESID 28 (L): CB 42.620 42.620 42.563 0.057 RESID 28 (L): H 7.976 7.976 8.234 -0.258 RESID 29 (G): N 108.780 108.780 105.105 3.675 RESID 29 (G): CA 44.943 44.943 45.734 -0.791 RESID 29 (G): H 8.050 8.050 8.328 -0.278 RESID 30 (P): HA 4.369 4.369 4.255 0.114 RESID 30 (P): CA 64.070 64.070 64.547 -0.478 RESID 30 (P): CB 32.140 32.140 29.963 2.177 RESID 31 (A): N 122.230 122.230 121.626 0.604 RESID 31 (A): HA 4.174 4.174 4.149 0.025 RESID 31 (A): CA 52.800 52.800 52.320 0.480 RESID 31 (A): CB 18.700 18.700 18.225 0.475 RESID 31 (A): H 8.308 8.308 8.488 -0.180 RESID 32 (W): N 119.100 119.100 119.525 -0.425 RESID 32 (W): HA 4.562 4.562 4.990 -0.428 RESID 32 (W): CA 57.270 57.270 57.803 -0.533 RESID 32 (W): CB 29.710 29.710 31.998 -2.288 RESID 32 (W): H 7.720 7.720 8.741 -1.021 RESID 33 (G): N 110.630 110.630 107.861 2.769 RESID 33 (G): CA 45.809 45.809 44.902 0.907 RESID 33 (G): H 8.105 8.105 8.764 -0.659 RESID 34 (G): N 107.760 107.760 113.683 -5.923 RESID 34 (G): CA 45.137 45.137 45.925 -0.788 RESID 34 (G): H 7.382 7.382 8.693 -1.311 RESID 35 (R): N 119.120 119.120 121.596 -2.476 RESID 35 (R): HA 4.470 4.470 4.496 -0.026 RESID 35 (R): CA 55.930 55.930 55.941 -0.011 RESID 35 (R): CB 31.500 31.500 30.976 0.524 RESID 35 (R): H 7.964 7.964 8.540 -0.576 N HA C CA CB H RESID 3 (W): 1.428 -0.315 ----- -0.659 -1.717 0.061 RESID 4 (P): ----- -0.165 ----- 0.693 0.575 ----- RESID 5 (W): -7.607 -0.300 ----- 2.542 -0.564 -0.561 RESID 6 (N): 0.879 0.360 ----- 1.034 -0.061 0.295 RESID 7 (R): -0.173 0.261 ----- -1.004 1.996 -0.698 RESID 11 (K): 0.804 0.738 ----- -0.158 1.323 0.149 RESID 21 (D): -1.978 -0.252 ----- -0.656 -1.059 -0.300 RESID 22 (K): -0.603 0.068 ----- -1.305 0.653 -0.864 RESID 23 (W): 1.061 0.146 ----- 1.218 0.013 0.092 RESID 24 (C): -0.377 1.376 ----- -0.432 14.752 1.003 RESID 25 (R): -2.146 -0.059 ----- -0.175 -0.197 -0.143 RESID 26 (L): 4.403 -0.425 ----- 4.144 -1.026 0.578 RESID 27 (N): -1.632 -0.007 ----- 0.667 0.013 -0.237 RESID 28 (L): -5.654 0.110 ----- 0.185 0.057 -0.258 RESID 29 (G): 3.675 ----- ----- -0.791 ----- -0.278 RESID 30 (P): ----- 0.114 ----- -0.478 2.177 ----- RESID 31 (A): 0.604 0.025 ----- 0.480 0.475 -0.180 RESID 32 (W): -0.425 -0.428 ----- -0.533 -2.288 -1.021 RESID 33 (G): 2.769 ----- ----- 0.907 ----- -0.659 RESID 34 (G): -5.923 ----- ----- -0.788 ----- -1.311 RESID 35 (R): -2.476 -0.026 ----- -0.011 0.524 -0.576 DATA CS_STAT_INFO N RMS: 3.205 ppm Count: 20 Average Difference: 0.463 +/- 3.253 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 25 Average Difference: -0.035 +/- 0.395 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: 1.244 ppm Count: 22 Average Difference: -0.199 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 3.569 ppm Count: 19 Average Difference: -0.897 +/- 3.549 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 20 Average Difference: 0.267 +/- 0.545 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 120.535 2.645 RESID 2 (E): HA 4.259 4.259 4.188 0.071 RESID 2 (E): CA 55.790 55.790 57.399 -1.609 RESID 2 (E): CB 30.930 30.930 28.885 2.045 RESID 2 (E): H 8.088 8.088 7.959 0.129 RESID 3 (W): N 123.710 123.710 120.771 2.939 RESID 3 (W): HA 4.614 4.614 5.082 -0.468 RESID 3 (W): CA 54.910 54.910 54.762 0.148 RESID 3 (W): CB 28.800 28.800 30.470 -1.670 RESID 3 (W): H 8.143 8.143 8.407 -0.264 RESID 4 (P): HA 4.290 4.290 4.527 -0.237 RESID 4 (P): CA 64.170 64.170 63.498 0.672 RESID 4 (P): CB 31.780 31.780 30.930 0.850 RESID 5 (W): N 117.357 117.357 124.032 -6.675 RESID 5 (W): HA 4.624 4.624 4.831 -0.207 RESID 5 (W): CA 57.520 57.520 56.741 0.779 RESID 5 (W): CB 28.480 28.480 29.444 -0.964 RESID 5 (W): H 7.371 7.371 8.237 -0.866 RESID 6 (N): N 119.590 119.590 119.757 -0.167 RESID 6 (N): HA 4.671 4.671 4.537 0.134 RESID 6 (N): CA 53.140 53.140 53.378 -0.238 RESID 6 (N): CB 38.510 38.510 39.170 -0.660 RESID 6 (N): H 7.959 7.959 8.016 -0.057 RESID 7 (R): N 120.540 120.540 123.022 -2.482 RESID 7 (R): HA 4.246 4.246 4.620 -0.374 RESID 7 (R): CA 55.920 55.920 56.176 -0.256 RESID 7 (R): CB 31.480 31.480 30.702 0.778 RESID 7 (R): H 7.806 7.806 8.523 -0.717 RESID 11 (K): N 123.510 123.510 122.321 1.189 RESID 11 (K): HA 4.276 4.276 3.526 0.750 RESID 11 (K): CA 56.160 56.160 56.354 -0.194 RESID 11 (K): CB 33.360 33.360 32.072 1.288 RESID 11 (K): H 8.171 8.171 7.999 0.172 RESID 21 (D): N 119.900 119.900 122.365 -2.465 RESID 21 (D): HA 4.497 4.497 4.611 -0.114 RESID 21 (D): CA 54.300 54.300 54.248 0.052 RESID 21 (D): CB 41.330 41.330 42.157 -0.827 RESID 21 (D): H 8.047 8.047 8.019 0.028 RESID 22 (K): N 120.130 120.130 121.888 -1.758 RESID 22 (K): HA 4.103 4.103 4.144 -0.041 RESID 22 (K): CA 56.350 56.350 57.221 -0.871 RESID 22 (K): CB 32.720 32.720 31.199 1.521 RESID 22 (K): H 7.992 7.992 8.412 -0.420 RESID 23 (W): N 120.070 120.070 120.354 -0.284 RESID 23 (W): HA 4.554 4.554 4.561 -0.007 RESID 23 (W): CA 57.760 57.760 56.690 1.070 RESID 23 (W): CB 29.630 29.630 29.520 0.110 RESID 23 (W): H 7.995 7.995 8.702 -0.707 RESID 24 (C): N 118.950 118.950 119.822 -0.872 RESID 24 (C): HA 4.460 4.460 3.147 1.313 RESID 24 (C): CA 57.300 57.300 58.575 -1.275 RESID 24 (C): CB 40.740 40.740 25.419 15.321 RESID 24 (C): H 8.268 8.268 7.471 0.797 RESID 25 (R): N 121.070 121.070 118.641 2.429 RESID 25 (R): HA 4.164 4.164 3.997 0.167 RESID 25 (R): CA 56.310 56.310 57.458 -1.148 RESID 25 (R): CB 30.420 30.420 30.544 -0.124 RESID 25 (R): H 8.165 8.165 8.069 0.096 RESID 26 (L): N 119.870 119.870 116.511 3.359 RESID 26 (L): HA 4.243 4.243 4.386 -0.143 RESID 26 (L): CA 55.950 55.950 53.315 2.635 RESID 26 (L): CB 42.520 42.520 43.492 -0.972 RESID 26 (L): H 7.833 7.833 7.177 0.656 RESID 27 (N): N 117.025 117.025 118.650 -1.625 RESID 27 (N): HA 4.481 4.481 4.510 -0.029 RESID 27 (N): CA 53.950 53.950 53.618 0.332 RESID 27 (N): CB 38.480 38.480 38.305 0.175 RESID 27 (N): H 8.078 8.078 8.309 -0.231 RESID 28 (L): N 120.260 120.260 127.419 -7.159 RESID 28 (L): HA 4.362 4.362 4.475 -0.113 RESID 28 (L): CA 55.130 55.130 53.773 1.357 RESID 28 (L): CB 42.620 42.620 43.172 -0.552 RESID 28 (L): H 7.976 7.976 8.675 -0.699 RESID 29 (G): N 108.780 108.780 106.775 2.005 RESID 29 (G): CA 44.943 44.943 45.947 -1.004 RESID 29 (G): H 8.050 8.050 8.223 -0.173 RESID 30 (P): HA 4.369 4.369 4.270 0.099 RESID 30 (P): CA 64.070 64.070 64.112 -0.042 RESID 30 (P): CB 32.140 32.140 29.581 2.559 RESID 31 (A): N 122.230 122.230 120.534 1.696 RESID 31 (A): HA 4.174 4.174 4.382 -0.208 RESID 31 (A): CA 52.800 52.800 52.292 0.508 RESID 31 (A): CB 18.700 18.700 19.814 -1.114 RESID 31 (A): H 8.308 8.308 8.863 -0.555 RESID 32 (W): N 119.100 119.100 119.267 -0.167 RESID 32 (W): HA 4.562 4.562 5.055 -0.493 RESID 32 (W): CA 57.270 57.270 57.135 0.135 RESID 32 (W): CB 29.710 29.710 31.792 -2.082 RESID 32 (W): H 7.720 7.720 8.163 -0.443 RESID 33 (G): N 110.630 110.630 106.664 3.966 RESID 33 (G): CA 45.809 45.809 45.275 0.534 RESID 33 (G): H 8.105 8.105 8.848 -0.743 RESID 34 (G): N 107.760 107.760 108.971 -1.211 RESID 34 (G): CA 45.137 45.137 45.223 -0.086 RESID 34 (G): H 7.382 7.382 8.177 -0.795 RESID 35 (R): N 119.120 119.120 122.396 -3.276 RESID 35 (R): HA 4.470 4.470 4.601 -0.131 RESID 35 (R): CA 55.930 55.930 55.160 0.770 RESID 35 (R): CB 31.500 31.500 30.246 1.254 RESID 35 (R): H 7.964 7.964 8.350 -0.386 N HA C CA CB H RESID 3 (W): 2.939 -0.468 ----- 0.148 -1.670 -0.264 RESID 4 (P): ----- -0.237 ----- 0.672 0.850 ----- RESID 5 (W): -6.675 -0.207 ----- 0.779 -0.964 -0.866 RESID 6 (N): -0.167 0.134 ----- -0.238 -0.660 -0.057 RESID 7 (R): -2.482 -0.374 ----- -0.256 0.778 -0.717 RESID 11 (K): 1.189 0.750 ----- -0.194 1.288 0.172 RESID 21 (D): -2.465 -0.114 ----- 0.052 -0.827 0.028 RESID 22 (K): -1.758 -0.041 ----- -0.871 1.521 -0.420 RESID 23 (W): -0.284 -0.007 ----- 1.070 0.110 -0.707 RESID 24 (C): -0.872 1.313 ----- -1.275 15.321 0.797 RESID 25 (R): 2.429 0.167 ----- -1.148 -0.124 0.096 RESID 26 (L): 3.359 -0.143 ----- 2.635 -0.972 0.656 RESID 27 (N): -1.625 -0.029 ----- 0.332 0.175 -0.231 RESID 28 (L): -7.159 -0.113 ----- 1.357 -0.552 -0.699 RESID 29 (G): 2.005 ----- ----- -1.004 ----- -0.173 RESID 30 (P): ----- 0.099 ----- -0.042 2.559 ----- RESID 31 (A): 1.696 -0.208 ----- 0.508 -1.114 -0.555 RESID 32 (W): -0.167 -0.493 ----- 0.135 -2.082 -0.443 RESID 33 (G): 3.966 ----- ----- 0.534 ----- -0.743 RESID 34 (G): -1.211 ----- ----- -0.086 ----- -0.795 RESID 35 (R): -3.276 -0.131 ----- 0.770 1.254 -0.386 DATA CS_STAT_INFO N RMS: 3.031 ppm Count: 20 Average Difference: 0.396 +/- 3.083 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 25 Average Difference: 0.031 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 22 Average Difference: -0.103 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 3.728 ppm Count: 19 Average Difference: -0.891 +/- 3.719 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 20 Average Difference: 0.259 +/- 0.470 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 122.116 1.064 RESID 2 (E): HA 4.259 4.259 3.747 0.512 RESID 2 (E): CA 55.790 55.790 55.334 0.456 RESID 2 (E): CB 30.930 30.930 27.779 3.151 RESID 2 (E): H 8.088 8.088 7.420 0.668 RESID 3 (W): N 123.710 123.710 121.127 2.583 RESID 3 (W): HA 4.614 4.614 4.384 0.230 RESID 3 (W): CA 54.910 54.910 56.938 -2.029 RESID 3 (W): CB 28.800 28.800 29.014 -0.214 RESID 3 (W): H 8.143 8.143 7.657 0.486 RESID 4 (P): HA 4.290 4.290 4.288 0.002 RESID 4 (P): CA 64.170 64.170 63.599 0.571 RESID 4 (P): CB 31.780 31.780 30.753 1.027 RESID 5 (W): N 117.357 117.357 126.240 -8.883 RESID 5 (W): HA 4.624 4.624 4.693 -0.069 RESID 5 (W): CA 57.520 57.520 57.384 0.136 RESID 5 (W): CB 28.480 28.480 30.212 -1.732 RESID 5 (W): H 7.371 7.371 8.321 -0.950 RESID 6 (N): N 119.590 119.590 117.289 2.301 RESID 6 (N): HA 4.671 4.671 4.965 -0.294 RESID 6 (N): CA 53.140 53.140 53.064 0.076 RESID 6 (N): CB 38.510 38.510 40.111 -1.601 RESID 6 (N): H 7.959 7.959 8.417 -0.458 RESID 7 (R): N 120.540 120.540 122.049 -1.509 RESID 7 (R): HA 4.246 4.246 4.399 -0.153 RESID 7 (R): CA 55.920 55.920 55.592 0.328 RESID 7 (R): CB 31.480 31.480 29.224 2.256 RESID 7 (R): H 7.806 7.806 8.637 -0.831 RESID 11 (K): N 123.510 123.510 121.426 2.084 RESID 11 (K): HA 4.276 4.276 3.881 0.395 RESID 11 (K): CA 56.160 56.160 55.722 0.438 RESID 11 (K): CB 33.360 33.360 32.487 0.873 RESID 11 (K): H 8.171 8.171 8.277 -0.106 RESID 21 (D): N 119.900 119.900 122.773 -2.873 RESID 21 (D): HA 4.497 4.497 4.739 -0.242 RESID 21 (D): CA 54.300 54.300 54.957 -0.657 RESID 21 (D): CB 41.330 41.330 42.619 -1.289 RESID 21 (D): H 8.047 8.047 8.313 -0.266 RESID 22 (K): N 120.130 120.130 119.787 0.343 RESID 22 (K): HA 4.103 4.103 4.023 0.080 RESID 22 (K): CA 56.350 56.350 57.054 -0.704 RESID 22 (K): CB 32.720 32.720 31.128 1.592 RESID 22 (K): H 7.992 7.992 8.820 -0.828 RESID 23 (W): N 120.070 120.070 118.599 1.471 RESID 23 (W): HA 4.554 4.554 4.371 0.183 RESID 23 (W): CA 57.760 57.760 56.766 0.994 RESID 23 (W): CB 29.630 29.630 29.429 0.201 RESID 23 (W): H 7.995 7.995 7.827 0.168 RESID 24 (C): N 118.950 118.950 119.627 -0.677 RESID 24 (C): HA 4.460 4.460 3.109 1.351 RESID 24 (C): CA 57.300 57.300 58.567 -1.267 RESID 24 (C): CB 40.740 40.740 25.436 15.305 RESID 24 (C): H 8.268 8.268 7.373 0.895 RESID 25 (R): N 121.070 121.070 119.053 2.017 RESID 25 (R): HA 4.164 4.164 4.048 0.116 RESID 25 (R): CA 56.310 56.310 57.422 -1.112 RESID 25 (R): CB 30.420 30.420 30.436 -0.017 RESID 25 (R): H 8.165 8.165 8.080 0.085 RESID 26 (L): N 119.870 119.870 118.716 1.154 RESID 26 (L): HA 4.243 4.243 4.479 -0.236 RESID 26 (L): CA 55.950 55.950 53.124 2.826 RESID 26 (L): CB 42.520 42.520 42.706 -0.186 RESID 26 (L): H 7.833 7.833 7.266 0.567 RESID 27 (N): N 117.025 117.025 118.861 -1.836 RESID 27 (N): HA 4.481 4.481 4.554 -0.073 RESID 27 (N): CA 53.950 53.950 53.064 0.886 RESID 27 (N): CB 38.480 38.480 38.155 0.325 RESID 27 (N): H 8.078 8.078 8.305 -0.227 RESID 28 (L): N 120.260 120.260 124.718 -4.458 RESID 28 (L): HA 4.362 4.362 4.514 -0.152 RESID 28 (L): CA 55.130 55.130 54.612 0.518 RESID 28 (L): CB 42.620 42.620 43.273 -0.653 RESID 28 (L): H 7.976 7.976 8.255 -0.279 RESID 29 (G): N 108.780 108.780 106.695 2.085 RESID 29 (G): CA 44.943 44.943 45.894 -0.951 RESID 29 (G): H 8.050 8.050 8.293 -0.243 RESID 30 (P): HA 4.369 4.369 4.266 0.103 RESID 30 (P): CA 64.070 64.070 64.088 -0.018 RESID 30 (P): CB 32.140 32.140 29.584 2.556 RESID 31 (A): N 122.230 122.230 120.449 1.781 RESID 31 (A): HA 4.174 4.174 4.377 -0.203 RESID 31 (A): CA 52.800 52.800 52.298 0.502 RESID 31 (A): CB 18.700 18.700 19.826 -1.126 RESID 31 (A): H 8.308 8.308 8.856 -0.548 RESID 32 (W): N 119.100 119.100 120.126 -1.026 RESID 32 (W): HA 4.562 4.562 5.149 -0.587 RESID 32 (W): CA 57.270 57.270 57.350 -0.080 RESID 32 (W): CB 29.710 29.710 32.502 -2.792 RESID 32 (W): H 7.720 7.720 8.083 -0.363 RESID 33 (G): N 110.630 110.630 107.060 3.570 RESID 33 (G): CA 45.809 45.809 45.267 0.541 RESID 33 (G): H 8.105 8.105 8.895 -0.790 RESID 34 (G): N 107.760 107.760 111.770 -4.010 RESID 34 (G): CA 45.137 45.137 44.525 0.612 RESID 34 (G): H 7.382 7.382 8.380 -0.999 RESID 35 (R): N 119.120 119.120 120.703 -1.583 RESID 35 (R): HA 4.470 4.470 3.985 0.485 RESID 35 (R): CA 55.930 55.930 56.708 -0.778 RESID 35 (R): CB 31.500 31.500 29.690 1.810 RESID 35 (R): H 7.964 7.964 8.245 -0.281 N HA C CA CB H RESID 3 (W): 2.583 0.230 ----- -2.029 -0.214 0.486 RESID 4 (P): ----- 0.002 ----- 0.571 1.027 ----- RESID 5 (W): -8.883 -0.069 ----- 0.136 -1.732 -0.950 RESID 6 (N): 2.301 -0.294 ----- 0.076 -1.601 -0.458 RESID 7 (R): -1.509 -0.153 ----- 0.328 2.256 -0.831 RESID 11 (K): 2.084 0.395 ----- 0.438 0.873 -0.106 RESID 21 (D): -2.873 -0.242 ----- -0.657 -1.289 -0.266 RESID 22 (K): 0.343 0.080 ----- -0.704 1.592 -0.828 RESID 23 (W): 1.471 0.183 ----- 0.994 0.201 0.168 RESID 24 (C): -0.677 1.351 ----- -1.267 15.305 0.895 RESID 25 (R): 2.017 0.116 ----- -1.112 -0.017 0.085 RESID 26 (L): 1.154 -0.236 ----- 2.826 -0.186 0.567 RESID 27 (N): -1.836 -0.073 ----- 0.886 0.325 -0.227 RESID 28 (L): -4.458 -0.152 ----- 0.518 -0.653 -0.279 RESID 29 (G): 2.085 ----- ----- -0.951 ----- -0.243 RESID 30 (P): ----- 0.103 ----- -0.018 2.556 ----- RESID 31 (A): 1.781 -0.203 ----- 0.502 -1.126 -0.548 RESID 32 (W): -1.026 -0.587 ----- -0.080 -2.792 -0.363 RESID 33 (G): 3.570 ----- ----- 0.541 ----- -0.790 RESID 34 (G): -4.010 ----- ----- 0.612 ----- -0.999 RESID 35 (R): -1.583 0.485 ----- -0.778 1.810 -0.281 DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 20 Average Difference: 0.320 +/- 3.045 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 25 Average Difference: -0.036 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 22 Average Difference: -0.059 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 3.841 ppm Count: 19 Average Difference: -1.026 +/- 3.803 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 20 Average Difference: 0.215 +/- 0.553 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 120.717 2.463 RESID 2 (E): HA 4.259 4.259 4.448 -0.189 RESID 2 (E): CA 55.790 55.790 55.184 0.605 RESID 2 (E): CB 30.930 30.930 31.372 -0.442 RESID 2 (E): H 8.088 8.088 7.808 0.280 RESID 3 (W): N 123.710 123.710 120.815 2.895 RESID 3 (W): HA 4.614 4.614 4.973 -0.359 RESID 3 (W): CA 54.910 54.910 54.902 0.008 RESID 3 (W): CB 28.800 28.800 30.605 -1.805 RESID 3 (W): H 8.143 8.143 8.244 -0.101 RESID 4 (P): HA 4.290 4.290 4.398 -0.108 RESID 4 (P): CA 64.170 64.170 63.608 0.562 RESID 4 (P): CB 31.780 31.780 31.133 0.647 RESID 5 (W): N 117.357 117.357 122.292 -4.935 RESID 5 (W): HA 4.624 4.624 4.687 -0.063 RESID 5 (W): CA 57.520 57.520 56.278 1.242 RESID 5 (W): CB 28.480 28.480 29.446 -0.966 RESID 5 (W): H 7.371 7.371 7.720 -0.349 RESID 6 (N): N 119.590 119.590 118.344 1.246 RESID 6 (N): HA 4.671 4.671 4.236 0.435 RESID 6 (N): CA 53.140 53.140 53.867 -0.727 RESID 6 (N): CB 38.510 38.510 38.593 -0.083 RESID 6 (N): H 7.959 7.959 8.419 -0.460 RESID 7 (R): N 120.540 120.540 121.711 -1.171 RESID 7 (R): HA 4.246 4.246 3.776 0.470 RESID 7 (R): CA 55.920 55.920 56.151 -0.231 RESID 7 (R): CB 31.480 31.480 29.516 1.964 RESID 7 (R): H 7.806 7.806 8.539 -0.733 RESID 11 (K): N 123.510 123.510 122.892 0.618 RESID 11 (K): HA 4.276 4.276 4.343 -0.067 RESID 11 (K): CA 56.160 56.160 55.609 0.551 RESID 11 (K): CB 33.360 33.360 32.903 0.457 RESID 11 (K): H 8.171 8.171 8.092 0.079 RESID 21 (D): N 119.900 119.900 119.854 0.046 RESID 21 (D): HA 4.497 4.497 4.741 -0.244 RESID 21 (D): CA 54.300 54.300 54.367 -0.067 RESID 21 (D): CB 41.330 41.330 41.797 -0.467 RESID 21 (D): H 8.047 8.047 8.089 -0.042 RESID 22 (K): N 120.130 120.130 120.438 -0.308 RESID 22 (K): HA 4.103 4.103 4.186 -0.083 RESID 22 (K): CA 56.350 56.350 57.331 -0.981 RESID 22 (K): CB 32.720 32.720 31.929 0.791 RESID 22 (K): H 7.992 7.992 8.485 -0.493 RESID 23 (W): N 120.070 120.070 119.848 0.222 RESID 23 (W): HA 4.554 4.554 4.428 0.126 RESID 23 (W): CA 57.760 57.760 57.861 -0.101 RESID 23 (W): CB 29.630 29.630 29.817 -0.187 RESID 23 (W): H 7.995 7.995 7.686 0.309 RESID 24 (C): N 118.950 118.950 115.834 3.116 RESID 24 (C): HA 4.460 4.460 3.190 1.270 RESID 24 (C): CA 57.300 57.300 57.175 0.125 RESID 24 (C): CB 40.740 40.740 25.612 15.128 RESID 24 (C): H 8.268 8.268 7.647 0.621 RESID 25 (R): N 121.070 121.070 118.829 2.241 RESID 25 (R): HA 4.164 4.164 4.035 0.129 RESID 25 (R): CA 56.310 56.310 57.910 -1.600 RESID 25 (R): CB 30.420 30.420 30.526 -0.106 RESID 25 (R): H 8.165 8.165 6.951 1.214 RESID 26 (L): N 119.870 119.870 115.782 4.088 RESID 26 (L): HA 4.243 4.243 4.424 -0.181 RESID 26 (L): CA 55.950 55.950 53.227 2.723 RESID 26 (L): CB 42.520 42.520 44.667 -2.147 RESID 26 (L): H 7.833 7.833 6.872 0.961 RESID 27 (N): N 117.025 117.025 118.904 -1.879 RESID 27 (N): HA 4.481 4.481 4.762 -0.281 RESID 27 (N): CA 53.950 53.950 53.371 0.579 RESID 27 (N): CB 38.480 38.480 38.205 0.275 RESID 27 (N): H 8.078 8.078 8.398 -0.320 RESID 28 (L): N 120.260 120.260 126.368 -6.108 RESID 28 (L): HA 4.362 4.362 4.274 0.088 RESID 28 (L): CA 55.130 55.130 55.967 -0.837 RESID 28 (L): CB 42.620 42.620 42.849 -0.229 RESID 28 (L): H 7.976 7.976 7.995 -0.019 RESID 29 (G): N 108.780 108.780 106.009 2.771 RESID 29 (G): CA 44.943 44.943 44.557 0.386 RESID 29 (G): H 8.050 8.050 8.285 -0.235 RESID 30 (P): HA 4.369 4.369 4.182 0.187 RESID 30 (P): CA 64.070 64.070 64.100 -0.030 RESID 30 (P): CB 32.140 32.140 29.715 2.425 RESID 31 (A): N 122.230 122.230 121.431 0.799 RESID 31 (A): HA 4.174 4.174 4.384 -0.210 RESID 31 (A): CA 52.800 52.800 52.297 0.503 RESID 31 (A): CB 18.700 18.700 20.023 -1.323 RESID 31 (A): H 8.308 8.308 8.757 -0.449 RESID 32 (W): N 119.100 119.100 120.180 -1.080 RESID 32 (W): HA 4.562 4.562 4.946 -0.384 RESID 32 (W): CA 57.270 57.270 56.967 0.303 RESID 32 (W): CB 29.710 29.710 31.930 -2.220 RESID 32 (W): H 7.720 7.720 8.103 -0.383 RESID 33 (G): N 110.630 110.630 106.614 4.016 RESID 33 (G): CA 45.809 45.809 44.904 0.905 RESID 33 (G): H 8.105 8.105 8.513 -0.408 RESID 34 (G): N 107.760 107.760 108.881 -1.121 RESID 34 (G): CA 45.137 45.137 46.290 -1.153 RESID 34 (G): H 7.382 7.382 8.660 -1.278 RESID 35 (R): N 119.120 119.120 121.200 -2.080 RESID 35 (R): HA 4.470 4.470 4.195 0.275 RESID 35 (R): CA 55.930 55.930 56.338 -0.408 RESID 35 (R): CB 31.500 31.500 28.261 3.239 RESID 35 (R): H 7.964 7.964 8.132 -0.168 N HA C CA CB H RESID 3 (W): 2.895 -0.359 ----- 0.008 -1.805 -0.101 RESID 4 (P): ----- -0.108 ----- 0.562 0.647 ----- RESID 5 (W): -4.935 -0.063 ----- 1.242 -0.966 -0.349 RESID 6 (N): 1.246 0.435 ----- -0.727 -0.083 -0.460 RESID 7 (R): -1.171 0.470 ----- -0.231 1.964 -0.733 RESID 11 (K): 0.618 -0.067 ----- 0.551 0.457 0.079 RESID 21 (D): 0.046 -0.244 ----- -0.067 -0.467 -0.042 RESID 22 (K): -0.308 -0.083 ----- -0.981 0.791 -0.493 RESID 23 (W): 0.222 0.126 ----- -0.101 -0.187 0.309 RESID 24 (C): 3.116 1.270 ----- 0.125 15.128 0.621 RESID 25 (R): 2.241 0.129 ----- -1.600 -0.106 1.214 RESID 26 (L): 4.088 -0.181 ----- 2.723 -2.147 0.961 RESID 27 (N): -1.879 -0.281 ----- 0.579 0.275 -0.320 RESID 28 (L): -6.108 0.088 ----- -0.837 -0.229 -0.019 RESID 29 (G): 2.771 ----- ----- 0.386 ----- -0.235 RESID 30 (P): ----- 0.187 ----- -0.030 2.425 ----- RESID 31 (A): 0.799 -0.210 ----- 0.503 -1.323 -0.449 RESID 32 (W): -1.080 -0.384 ----- 0.303 -2.220 -0.383 RESID 33 (G): 4.016 ----- ----- 0.905 ----- -0.408 RESID 34 (G): -1.121 ----- ----- -1.153 ----- -1.278 RESID 35 (R): -2.080 0.275 ----- -0.408 3.239 -0.168 DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 20 Average Difference: -0.292 +/- 2.753 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 25 Average Difference: 0.011 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 22 Average Difference: -0.107 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 3.745 ppm Count: 19 Average Difference: -0.787 +/- 3.761 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 20 Average Difference: 0.099 +/- 0.572 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 122.414 0.766 RESID 2 (E): HA 4.259 4.259 3.744 0.515 RESID 2 (E): CA 55.790 55.790 55.847 -0.057 RESID 2 (E): CB 30.930 30.930 27.308 3.623 RESID 2 (E): H 8.088 8.088 8.189 -0.101 RESID 3 (W): N 123.710 123.710 122.593 1.117 RESID 3 (W): HA 4.614 4.614 4.482 0.132 RESID 3 (W): CA 54.910 54.910 54.035 0.875 RESID 3 (W): CB 28.800 28.800 29.219 -0.419 RESID 3 (W): H 8.143 8.143 7.543 0.600 RESID 4 (P): HA 4.290 4.290 4.240 0.050 RESID 4 (P): CA 64.170 64.170 62.990 1.180 RESID 4 (P): CB 31.780 31.780 30.529 1.251 RESID 5 (W): N 117.357 117.357 126.833 -9.476 RESID 5 (W): HA 4.624 4.624 4.739 -0.115 RESID 5 (W): CA 57.520 57.520 55.608 1.911 RESID 5 (W): CB 28.480 28.480 28.133 0.347 RESID 5 (W): H 7.371 7.371 7.551 -0.180 RESID 6 (N): N 119.590 119.590 120.166 -0.576 RESID 6 (N): HA 4.671 4.671 4.469 0.202 RESID 6 (N): CA 53.140 53.140 53.530 -0.390 RESID 6 (N): CB 38.510 38.510 38.676 -0.166 RESID 6 (N): H 7.959 7.959 8.446 -0.487 RESID 7 (R): N 120.540 120.540 122.377 -1.837 RESID 7 (R): HA 4.246 4.246 4.513 -0.267 RESID 7 (R): CA 55.920 55.920 55.861 0.059 RESID 7 (R): CB 31.480 31.480 30.294 1.186 RESID 7 (R): H 7.806 7.806 8.524 -0.718 RESID 11 (K): N 123.510 123.510 122.839 0.671 RESID 11 (K): HA 4.276 4.276 4.138 0.138 RESID 11 (K): CA 56.160 56.160 56.228 -0.068 RESID 11 (K): CB 33.360 33.360 32.370 0.991 RESID 11 (K): H 8.171 8.171 8.197 -0.026 RESID 21 (D): N 119.900 119.900 121.934 -2.034 RESID 21 (D): HA 4.497 4.497 4.706 -0.209 RESID 21 (D): CA 54.300 54.300 53.959 0.341 RESID 21 (D): CB 41.330 41.330 40.644 0.686 RESID 21 (D): H 8.047 8.047 8.186 -0.139 RESID 22 (K): N 120.130 120.130 120.839 -0.709 RESID 22 (K): HA 4.103 4.103 3.840 0.263 RESID 22 (K): CA 56.350 56.350 57.003 -0.653 RESID 22 (K): CB 32.720 32.720 31.350 1.370 RESID 22 (K): H 7.992 7.992 8.625 -0.633 RESID 23 (W): N 120.070 120.070 118.722 1.348 RESID 23 (W): HA 4.554 4.554 4.330 0.224 RESID 23 (W): CA 57.760 57.760 56.385 1.375 RESID 23 (W): CB 29.630 29.630 29.363 0.268 RESID 23 (W): H 7.995 7.995 7.812 0.183 RESID 24 (C): N 118.950 118.950 119.827 -0.877 RESID 24 (C): HA 4.460 4.460 3.229 1.231 RESID 24 (C): CA 57.300 57.300 58.197 -0.897 RESID 24 (C): CB 40.740 40.740 26.230 14.509 RESID 24 (C): H 8.268 8.268 7.260 1.008 RESID 25 (R): N 121.070 121.070 123.710 -2.640 RESID 25 (R): HA 4.164 4.164 4.263 -0.099 RESID 25 (R): CA 56.310 56.310 56.283 0.027 RESID 25 (R): CB 30.420 30.420 30.686 -0.266 RESID 25 (R): H 8.165 8.165 8.369 -0.204 RESID 26 (L): N 119.870 119.870 116.837 3.033 RESID 26 (L): HA 4.243 4.243 4.691 -0.448 RESID 26 (L): CA 55.950 55.950 52.279 3.671 RESID 26 (L): CB 42.520 42.520 42.300 0.220 RESID 26 (L): H 7.833 7.833 7.302 0.531 RESID 27 (N): N 117.025 117.025 118.767 -1.742 RESID 27 (N): HA 4.481 4.481 4.534 -0.053 RESID 27 (N): CA 53.950 53.950 53.301 0.649 RESID 27 (N): CB 38.480 38.480 38.421 0.059 RESID 27 (N): H 8.078 8.078 8.263 -0.185 RESID 28 (L): N 120.260 120.260 124.937 -4.677 RESID 28 (L): HA 4.362 4.362 4.587 -0.225 RESID 28 (L): CA 55.130 55.130 54.543 0.587 RESID 28 (L): CB 42.620 42.620 43.709 -1.089 RESID 28 (L): H 7.976 7.976 8.506 -0.530 RESID 29 (G): N 108.780 108.780 106.050 2.730 RESID 29 (G): CA 44.943 44.943 45.734 -0.791 RESID 29 (G): H 8.050 8.050 8.337 -0.287 RESID 30 (P): HA 4.369 4.369 4.268 0.101 RESID 30 (P): CA 64.070 64.070 64.096 -0.026 RESID 30 (P): CB 32.140 32.140 29.556 2.584 RESID 31 (A): N 122.230 122.230 120.394 1.836 RESID 31 (A): HA 4.174 4.174 4.378 -0.204 RESID 31 (A): CA 52.800 52.800 52.313 0.487 RESID 31 (A): CB 18.700 18.700 19.838 -1.138 RESID 31 (A): H 8.308 8.308 8.862 -0.554 RESID 32 (W): N 119.100 119.100 120.133 -1.033 RESID 32 (W): HA 4.562 4.562 4.904 -0.342 RESID 32 (W): CA 57.270 57.270 57.225 0.045 RESID 32 (W): CB 29.710 29.710 32.131 -2.421 RESID 32 (W): H 7.720 7.720 8.079 -0.359 RESID 33 (G): N 110.630 110.630 108.211 2.419 RESID 33 (G): CA 45.809 45.809 44.828 0.981 RESID 33 (G): H 8.105 8.105 8.727 -0.622 RESID 34 (G): N 107.760 107.760 112.544 -4.784 RESID 34 (G): CA 45.137 45.137 44.750 0.387 RESID 34 (G): H 7.382 7.382 8.399 -1.017 RESID 35 (R): N 119.120 119.120 124.616 -5.496 RESID 35 (R): HA 4.470 4.470 4.408 0.062 RESID 35 (R): CA 55.930 55.930 55.655 0.275 RESID 35 (R): CB 31.500 31.500 28.153 3.347 RESID 35 (R): H 7.964 7.964 8.611 -0.647 N HA C CA CB H RESID 3 (W): 1.117 0.132 ----- 0.875 -0.419 0.600 RESID 4 (P): ----- 0.050 ----- 1.180 1.251 ----- RESID 5 (W): -9.476 -0.115 ----- 1.911 0.347 -0.180 RESID 6 (N): -0.576 0.202 ----- -0.390 -0.166 -0.487 RESID 7 (R): -1.837 -0.267 ----- 0.059 1.186 -0.718 RESID 11 (K): 0.671 0.138 ----- -0.068 0.991 -0.026 RESID 21 (D): -2.034 -0.209 ----- 0.341 0.686 -0.139 RESID 22 (K): -0.709 0.263 ----- -0.653 1.370 -0.633 RESID 23 (W): 1.348 0.224 ----- 1.375 0.268 0.183 RESID 24 (C): -0.877 1.231 ----- -0.897 14.509 1.008 RESID 25 (R): -2.640 -0.099 ----- 0.027 -0.266 -0.204 RESID 26 (L): 3.033 -0.448 ----- 3.671 0.220 0.531 RESID 27 (N): -1.742 -0.053 ----- 0.649 0.059 -0.185 RESID 28 (L): -4.677 -0.225 ----- 0.587 -1.089 -0.530 RESID 29 (G): 2.730 ----- ----- -0.791 ----- -0.287 RESID 30 (P): ----- 0.101 ----- -0.026 2.584 ----- RESID 31 (A): 1.836 -0.204 ----- 0.487 -1.138 -0.554 RESID 32 (W): -1.033 -0.342 ----- 0.045 -2.421 -0.359 RESID 33 (G): 2.419 ----- ----- 0.981 ----- -0.622 RESID 34 (G): -4.784 ----- ----- 0.387 ----- -1.017 RESID 35 (R): -5.496 0.062 ----- 0.275 3.347 -0.647 DATA CS_STAT_INFO N RMS: 3.278 ppm Count: 20 Average Difference: 1.098 +/- 3.169 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 25 Average Difference: -0.020 +/- 0.332 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: 1.077 ppm Count: 22 Average Difference: -0.453 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 3.676 ppm Count: 19 Average Difference: -1.313 +/- 3.527 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 20 Average Difference: 0.218 +/- 0.496 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 120.860 2.320 RESID 2 (E): HA 4.259 4.259 4.490 -0.232 RESID 2 (E): CA 55.790 55.790 56.379 -0.589 RESID 2 (E): CB 30.930 30.930 30.031 0.899 RESID 2 (E): H 8.088 8.088 8.515 -0.427 RESID 3 (W): N 123.710 123.710 125.020 -1.310 RESID 3 (W): HA 4.614 4.614 4.776 -0.162 RESID 3 (W): CA 54.910 54.910 56.174 -1.264 RESID 3 (W): CB 28.800 28.800 29.901 -1.101 RESID 3 (W): H 8.143 8.143 8.745 -0.602 RESID 4 (P): HA 4.290 4.290 4.291 -0.001 RESID 4 (P): CA 64.170 64.170 64.323 -0.153 RESID 4 (P): CB 31.780 31.780 32.116 -0.336 RESID 5 (W): N 117.357 117.357 119.381 -2.024 RESID 5 (W): HA 4.624 4.624 4.384 0.240 RESID 5 (W): CA 57.520 57.520 57.091 0.429 RESID 5 (W): CB 28.480 28.480 28.181 0.299 RESID 5 (W): H 7.371 7.371 8.252 -0.881 RESID 6 (N): N 119.590 119.590 119.714 -0.124 RESID 6 (N): HA 4.671 4.671 4.384 0.287 RESID 6 (N): CA 53.140 53.140 54.003 -0.863 RESID 6 (N): CB 38.510 38.510 38.865 -0.355 RESID 6 (N): H 7.959 7.959 8.194 -0.235 RESID 7 (R): N 120.540 120.540 120.645 -0.105 RESID 7 (R): HA 4.246 4.246 4.503 -0.257 RESID 7 (R): CA 55.920 55.920 55.849 0.071 RESID 7 (R): CB 31.480 31.480 30.403 1.077 RESID 7 (R): H 7.806 7.806 8.575 -0.769 RESID 11 (K): N 123.510 123.510 122.094 1.416 RESID 11 (K): HA 4.276 4.276 4.339 -0.063 RESID 11 (K): CA 56.160 56.160 55.549 0.611 RESID 11 (K): CB 33.360 33.360 33.214 0.146 RESID 11 (K): H 8.171 8.171 8.185 -0.014 RESID 21 (D): N 119.900 119.900 121.535 -1.635 RESID 21 (D): HA 4.497 4.497 4.727 -0.230 RESID 21 (D): CA 54.300 54.300 54.755 -0.455 RESID 21 (D): CB 41.330 41.330 41.840 -0.510 RESID 21 (D): H 8.047 8.047 8.166 -0.119 RESID 22 (K): N 120.130 120.130 120.104 0.026 RESID 22 (K): HA 4.103 4.103 3.947 0.156 RESID 22 (K): CA 56.350 56.350 57.498 -1.148 RESID 22 (K): CB 32.720 32.720 32.044 0.676 RESID 22 (K): H 7.992 7.992 8.677 -0.685 RESID 23 (W): N 120.070 120.070 118.921 1.149 RESID 23 (W): HA 4.554 4.554 4.361 0.193 RESID 23 (W): CA 57.760 57.760 56.323 1.437 RESID 23 (W): CB 29.630 29.630 29.559 0.071 RESID 23 (W): H 7.995 7.995 7.748 0.247 RESID 24 (C): N 118.950 118.950 116.564 2.386 RESID 24 (C): HA 4.460 4.460 3.186 1.274 RESID 24 (C): CA 57.300 57.300 58.300 -1.000 RESID 24 (C): CB 40.740 40.740 26.183 14.557 RESID 24 (C): H 8.268 8.268 7.184 1.084 RESID 25 (R): N 121.070 121.070 124.007 -2.937 RESID 25 (R): HA 4.164 4.164 4.231 -0.067 RESID 25 (R): CA 56.310 56.310 56.485 -0.175 RESID 25 (R): CB 30.420 30.420 31.112 -0.692 RESID 25 (R): H 8.165 8.165 8.170 -0.005 RESID 26 (L): N 119.870 119.870 114.604 5.266 RESID 26 (L): HA 4.243 4.243 4.488 -0.245 RESID 26 (L): CA 55.950 55.950 52.723 3.227 RESID 26 (L): CB 42.520 42.520 42.281 0.239 RESID 26 (L): H 7.833 7.833 7.178 0.655 RESID 27 (N): N 117.025 117.025 118.731 -1.706 RESID 27 (N): HA 4.481 4.481 4.390 0.091 RESID 27 (N): CA 53.950 53.950 53.836 0.114 RESID 27 (N): CB 38.480 38.480 38.361 0.119 RESID 27 (N): H 8.078 8.078 8.214 -0.136 RESID 28 (L): N 120.260 120.260 126.543 -6.283 RESID 28 (L): HA 4.362 4.362 4.155 0.207 RESID 28 (L): CA 55.130 55.130 55.370 -0.240 RESID 28 (L): CB 42.620 42.620 42.292 0.328 RESID 28 (L): H 7.976 7.976 7.895 0.081 RESID 29 (G): N 108.780 108.780 104.406 4.374 RESID 29 (G): CA 44.943 44.943 44.354 0.589 RESID 29 (G): H 8.050 8.050 8.124 -0.074 RESID 30 (P): HA 4.369 4.369 4.295 0.074 RESID 30 (P): CA 64.070 64.070 63.792 0.278 RESID 30 (P): CB 32.140 32.140 30.023 2.118 RESID 31 (A): N 122.230 122.230 119.088 3.142 RESID 31 (A): HA 4.174 4.174 4.451 -0.277 RESID 31 (A): CA 52.800 52.800 52.368 0.432 RESID 31 (A): CB 18.700 18.700 20.043 -1.343 RESID 31 (A): H 8.308 8.308 8.669 -0.361 RESID 32 (W): N 119.100 119.100 119.633 -0.533 RESID 32 (W): HA 4.562 4.562 5.090 -0.528 RESID 32 (W): CA 57.270 57.270 57.218 0.052 RESID 32 (W): CB 29.710 29.710 31.245 -1.535 RESID 32 (W): H 7.720 7.720 7.891 -0.171 RESID 33 (G): N 110.630 110.630 108.889 1.741 RESID 33 (G): CA 45.809 45.809 44.894 0.915 RESID 33 (G): H 8.105 8.105 8.795 -0.690 RESID 34 (G): N 107.760 107.760 108.095 -0.335 RESID 34 (G): CA 45.137 45.137 44.364 0.773 RESID 34 (G): H 7.382 7.382 8.203 -0.821 RESID 35 (R): N 119.120 119.120 120.178 -1.058 RESID 35 (R): HA 4.470 4.470 3.968 0.502 RESID 35 (R): CA 55.930 55.930 56.537 -0.607 RESID 35 (R): CB 31.500 31.500 29.336 2.164 RESID 35 (R): H 7.964 7.964 8.312 -0.348 N HA C CA CB H RESID 3 (W): -1.310 -0.162 ----- -1.264 -1.101 -0.602 RESID 4 (P): ----- -0.001 ----- -0.153 -0.336 ----- RESID 5 (W): -2.024 0.240 ----- 0.429 0.299 -0.881 RESID 6 (N): -0.124 0.287 ----- -0.863 -0.355 -0.235 RESID 7 (R): -0.105 -0.257 ----- 0.071 1.077 -0.769 RESID 11 (K): 1.416 -0.063 ----- 0.611 0.146 -0.014 RESID 21 (D): -1.635 -0.230 ----- -0.455 -0.510 -0.119 RESID 22 (K): 0.026 0.156 ----- -1.148 0.676 -0.685 RESID 23 (W): 1.149 0.193 ----- 1.437 0.071 0.247 RESID 24 (C): 2.386 1.274 ----- -1.000 14.557 1.084 RESID 25 (R): -2.937 -0.067 ----- -0.175 -0.692 -0.005 RESID 26 (L): 5.266 -0.245 ----- 3.227 0.239 0.655 RESID 27 (N): -1.706 0.091 ----- 0.114 0.119 -0.136 RESID 28 (L): -6.283 0.207 ----- -0.240 0.328 0.081 RESID 29 (G): 4.374 ----- ----- 0.589 ----- -0.074 RESID 30 (P): ----- 0.074 ----- 0.278 2.118 ----- RESID 31 (A): 3.142 -0.277 ----- 0.432 -1.343 -0.361 RESID 32 (W): -0.533 -0.528 ----- 0.052 -1.535 -0.171 RESID 33 (G): 1.741 ----- ----- 0.915 ----- -0.690 RESID 34 (G): -0.335 ----- ----- 0.773 ----- -0.821 RESID 35 (R): -1.058 0.502 ----- -0.607 2.164 -0.348 DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 20 Average Difference: -0.189 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 25 Average Difference: 0.080 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 22 Average Difference: -0.111 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 3.480 ppm Count: 19 Average Difference: -0.885 +/- 3.458 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 20 Average Difference: 0.214 +/- 0.496 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 122.433 0.747 RESID 2 (E): HA 4.259 4.259 3.674 0.585 RESID 2 (E): CA 55.790 55.790 56.221 -0.431 RESID 2 (E): CB 30.930 30.930 28.914 2.016 RESID 2 (E): H 8.088 8.088 6.703 1.385 RESID 3 (W): N 123.710 123.710 126.235 -2.525 RESID 3 (W): HA 4.614 4.614 4.919 -0.305 RESID 3 (W): CA 54.910 54.910 54.168 0.742 RESID 3 (W): CB 28.800 28.800 30.011 -1.211 RESID 3 (W): H 8.143 8.143 8.104 0.039 RESID 4 (P): HA 4.290 4.290 4.204 0.086 RESID 4 (P): CA 64.170 64.170 62.824 1.346 RESID 4 (P): CB 31.780 31.780 31.472 0.308 RESID 5 (W): N 117.357 117.357 117.603 -0.246 RESID 5 (W): HA 4.624 4.624 3.266 1.358 RESID 5 (W): CA 57.520 57.520 56.849 0.671 RESID 5 (W): CB 28.480 28.480 27.503 0.977 RESID 5 (W): H 7.371 7.371 5.589 1.782 RESID 6 (N): N 119.590 119.590 117.792 1.798 RESID 6 (N): HA 4.671 4.671 4.414 0.257 RESID 6 (N): CA 53.140 53.140 52.382 0.758 RESID 6 (N): CB 38.510 38.510 39.263 -0.753 RESID 6 (N): H 7.959 7.959 7.132 0.827 RESID 7 (R): N 120.540 120.540 120.531 0.009 RESID 7 (R): HA 4.246 4.246 3.948 0.298 RESID 7 (R): CA 55.920 55.920 57.300 -1.380 RESID 7 (R): CB 31.480 31.480 29.675 1.804 RESID 7 (R): H 7.806 7.806 8.678 -0.872 RESID 11 (K): N 123.510 123.510 121.220 2.290 RESID 11 (K): HA 4.276 4.276 4.530 -0.254 RESID 11 (K): CA 56.160 56.160 55.421 0.739 RESID 11 (K): CB 33.360 33.360 33.211 0.149 RESID 11 (K): H 8.171 8.171 8.482 -0.311 RESID 21 (D): N 119.900 119.900 124.121 -4.221 RESID 21 (D): HA 4.497 4.497 4.703 -0.206 RESID 21 (D): CA 54.300 54.300 54.623 -0.323 RESID 21 (D): CB 41.330 41.330 40.542 0.788 RESID 21 (D): H 8.047 8.047 8.239 -0.192 RESID 22 (K): N 120.130 120.130 119.303 0.827 RESID 22 (K): HA 4.103 4.103 3.988 0.115 RESID 22 (K): CA 56.350 56.350 57.209 -0.859 RESID 22 (K): CB 32.720 32.720 31.247 1.473 RESID 22 (K): H 7.992 7.992 8.426 -0.434 RESID 23 (W): N 120.070 120.070 119.148 0.922 RESID 23 (W): HA 4.554 4.554 4.363 0.191 RESID 23 (W): CA 57.760 57.760 57.931 -0.171 RESID 23 (W): CB 29.630 29.630 29.509 0.121 RESID 23 (W): H 7.995 7.995 7.853 0.142 RESID 24 (C): N 118.950 118.950 122.759 -3.809 RESID 24 (C): HA 4.460 4.460 3.383 1.077 RESID 24 (C): CA 57.300 57.300 57.927 -0.627 RESID 24 (C): CB 40.740 40.740 27.295 13.445 RESID 24 (C): H 8.268 8.268 7.815 0.453 RESID 25 (R): N 121.070 121.070 121.691 -0.621 RESID 25 (R): HA 4.164 4.164 3.856 0.308 RESID 25 (R): CA 56.310 56.310 58.062 -1.752 RESID 25 (R): CB 30.420 30.420 30.096 0.324 RESID 25 (R): H 8.165 8.165 7.384 0.781 RESID 26 (L): N 119.870 119.870 117.991 1.879 RESID 26 (L): HA 4.243 4.243 4.329 -0.086 RESID 26 (L): CA 55.950 55.950 52.300 3.650 RESID 26 (L): CB 42.520 42.520 42.481 0.039 RESID 26 (L): H 7.833 7.833 7.153 0.680 RESID 27 (N): N 117.025 117.025 119.151 -2.126 RESID 27 (N): HA 4.481 4.481 4.241 0.240 RESID 27 (N): CA 53.950 53.950 53.741 0.209 RESID 27 (N): CB 38.480 38.480 37.442 1.038 RESID 27 (N): H 8.078 8.078 8.181 -0.103 RESID 28 (L): N 120.260 120.260 122.131 -1.871 RESID 28 (L): HA 4.362 4.362 3.981 0.381 RESID 28 (L): CA 55.130 55.130 55.707 -0.577 RESID 28 (L): CB 42.620 42.620 42.416 0.204 RESID 28 (L): H 7.976 7.976 7.735 0.241 RESID 29 (G): N 108.780 108.780 102.784 5.996 RESID 29 (G): CA 44.943 44.943 45.668 -0.725 RESID 29 (G): H 8.050 8.050 8.348 -0.298 RESID 30 (P): HA 4.369 4.369 4.273 0.096 RESID 30 (P): CA 64.070 64.070 64.067 0.003 RESID 30 (P): CB 32.140 32.140 30.445 1.695 RESID 31 (A): N 122.230 122.230 118.178 4.052 RESID 31 (A): HA 4.174 4.174 4.437 -0.263 RESID 31 (A): CA 52.800 52.800 52.271 0.529 RESID 31 (A): CB 18.700 18.700 20.140 -1.440 RESID 31 (A): H 8.308 8.308 8.323 -0.015 RESID 32 (W): N 119.100 119.100 120.563 -1.463 RESID 32 (W): HA 4.562 4.562 4.941 -0.379 RESID 32 (W): CA 57.270 57.270 57.637 -0.367 RESID 32 (W): CB 29.710 29.710 31.766 -2.056 RESID 32 (W): H 7.720 7.720 8.241 -0.521 RESID 33 (G): N 110.630 110.630 109.258 1.372 RESID 33 (G): CA 45.809 45.809 45.293 0.516 RESID 33 (G): H 8.105 8.105 8.609 -0.504 RESID 34 (G): N 107.760 107.760 111.184 -3.424 RESID 34 (G): CA 45.137 45.137 45.126 0.011 RESID 34 (G): H 7.382 7.382 8.186 -0.804 RESID 35 (R): N 119.120 119.120 118.792 0.328 RESID 35 (R): HA 4.470 4.470 4.388 0.082 RESID 35 (R): CA 55.930 55.930 55.916 0.014 RESID 35 (R): CB 31.500 31.500 32.936 -1.436 RESID 35 (R): H 7.964 7.964 8.159 -0.195 N HA C CA CB H RESID 3 (W): -2.525 -0.305 ----- 0.742 -1.211 0.039 RESID 4 (P): ----- 0.086 ----- 1.346 0.308 ----- RESID 5 (W): -0.246 1.358 ----- 0.671 0.977 1.782 RESID 6 (N): 1.798 0.257 ----- 0.758 -0.753 0.827 RESID 7 (R): 0.009 0.298 ----- -1.380 1.804 -0.872 RESID 11 (K): 2.290 -0.254 ----- 0.739 0.149 -0.311 RESID 21 (D): -4.221 -0.206 ----- -0.323 0.788 -0.192 RESID 22 (K): 0.827 0.115 ----- -0.859 1.473 -0.434 RESID 23 (W): 0.922 0.191 ----- -0.171 0.121 0.142 RESID 24 (C): -3.809 1.077 ----- -0.627 13.445 0.453 RESID 25 (R): -0.621 0.308 ----- -1.752 0.324 0.781 RESID 26 (L): 1.879 -0.086 ----- 3.650 0.039 0.680 RESID 27 (N): -2.126 0.240 ----- 0.209 1.038 -0.103 RESID 28 (L): -1.871 0.381 ----- -0.577 0.204 0.241 RESID 29 (G): 5.996 ----- ----- -0.725 ----- -0.298 RESID 30 (P): ----- 0.096 ----- 0.003 1.695 ----- RESID 31 (A): 4.052 -0.263 ----- 0.529 -1.440 -0.015 RESID 32 (W): -1.463 -0.379 ----- -0.367 -2.056 -0.521 RESID 33 (G): 1.372 ----- ----- 0.516 ----- -0.504 RESID 34 (G): -3.424 ----- ----- 0.011 ----- -0.804 RESID 35 (R): 0.328 0.082 ----- 0.014 -1.436 -0.195 DATA CS_STAT_INFO N RMS: 2.545 ppm Count: 20 Average Difference: 0.004 +/- 2.611 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 25 Average Difference: -0.087 +/- 0.440 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: 1.072 ppm Count: 22 Average Difference: -0.090 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 3.296 ppm Count: 19 Average Difference: -0.920 +/- 3.252 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 20 Average Difference: -0.104 +/- 0.700 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 123.304 -0.124 RESID 2 (E): HA 4.259 4.259 3.323 0.936 RESID 2 (E): CA 55.790 55.790 56.697 -0.907 RESID 2 (E): CB 30.930 30.930 30.000 0.930 RESID 2 (E): H 8.088 8.088 8.202 -0.114 RESID 3 (W): N 123.710 123.710 119.505 4.205 RESID 3 (W): HA 4.614 4.614 5.054 -0.440 RESID 3 (W): CA 54.910 54.910 54.434 0.476 RESID 3 (W): CB 28.800 28.800 29.211 -0.411 RESID 3 (W): H 8.143 8.143 8.051 0.092 RESID 4 (P): HA 4.290 4.290 4.511 -0.221 RESID 4 (P): CA 64.170 64.170 63.401 0.769 RESID 4 (P): CB 31.780 31.780 30.595 1.185 RESID 5 (W): N 117.357 117.357 121.610 -4.253 RESID 5 (W): HA 4.624 4.624 4.948 -0.324 RESID 5 (W): CA 57.520 57.520 56.285 1.234 RESID 5 (W): CB 28.480 28.480 27.566 0.914 RESID 5 (W): H 7.371 7.371 7.987 -0.616 RESID 6 (N): N 119.590 119.590 119.200 0.390 RESID 6 (N): HA 4.671 4.671 4.863 -0.192 RESID 6 (N): CA 53.140 53.140 51.766 1.374 RESID 6 (N): CB 38.510 38.510 39.329 -0.819 RESID 6 (N): H 7.959 7.959 8.079 -0.120 RESID 7 (R): N 120.540 120.540 121.488 -0.948 RESID 7 (R): HA 4.246 4.246 3.925 0.321 RESID 7 (R): CA 55.920 55.920 56.806 -0.886 RESID 7 (R): CB 31.480 31.480 29.913 1.567 RESID 7 (R): H 7.806 7.806 8.535 -0.729 RESID 11 (K): N 123.510 123.510 125.556 -2.046 RESID 11 (K): HA 4.276 4.276 4.312 -0.036 RESID 11 (K): CA 56.160 56.160 55.830 0.330 RESID 11 (K): CB 33.360 33.360 32.032 1.328 RESID 11 (K): H 8.171 8.171 8.307 -0.136 RESID 21 (D): N 119.900 119.900 124.530 -4.630 RESID 21 (D): HA 4.497 4.497 4.677 -0.180 RESID 21 (D): CA 54.300 54.300 54.500 -0.200 RESID 21 (D): CB 41.330 41.330 40.415 0.915 RESID 21 (D): H 8.047 8.047 8.333 -0.286 RESID 22 (K): N 120.130 120.130 120.707 -0.577 RESID 22 (K): HA 4.103 4.103 3.722 0.381 RESID 22 (K): CA 56.350 56.350 57.062 -0.712 RESID 22 (K): CB 32.720 32.720 31.339 1.381 RESID 22 (K): H 7.992 7.992 8.387 -0.395 RESID 23 (W): N 120.070 120.070 117.949 2.121 RESID 23 (W): HA 4.554 4.554 4.330 0.224 RESID 23 (W): CA 57.760 57.760 56.342 1.418 RESID 23 (W): CB 29.630 29.630 29.437 0.193 RESID 23 (W): H 7.995 7.995 7.527 0.468 RESID 24 (C): N 118.950 118.950 120.576 -1.626 RESID 24 (C): HA 4.460 4.460 3.078 1.382 RESID 24 (C): CA 57.300 57.300 57.810 -0.510 RESID 24 (C): CB 40.740 40.740 26.637 14.103 RESID 24 (C): H 8.268 8.268 7.528 0.740 RESID 25 (R): N 121.070 121.070 121.401 -0.331 RESID 25 (R): HA 4.164 4.164 4.222 -0.058 RESID 25 (R): CA 56.310 56.310 56.690 -0.380 RESID 25 (R): CB 30.420 30.420 30.995 -0.576 RESID 25 (R): H 8.165 8.165 7.039 1.126 RESID 26 (L): N 119.870 119.870 118.482 1.388 RESID 26 (L): HA 4.243 4.243 4.547 -0.304 RESID 26 (L): CA 55.950 55.950 52.698 3.252 RESID 26 (L): CB 42.520 42.520 44.030 -1.510 RESID 26 (L): H 7.833 7.833 6.987 0.846 RESID 27 (N): N 117.025 117.025 119.813 -2.788 RESID 27 (N): HA 4.481 4.481 4.627 -0.146 RESID 27 (N): CA 53.950 53.950 53.259 0.691 RESID 27 (N): CB 38.480 38.480 38.069 0.411 RESID 27 (N): H 8.078 8.078 8.347 -0.269 RESID 28 (L): N 120.260 120.260 126.234 -5.974 RESID 28 (L): HA 4.362 4.362 4.453 -0.091 RESID 28 (L): CA 55.130 55.130 54.470 0.660 RESID 28 (L): CB 42.620 42.620 42.252 0.367 RESID 28 (L): H 7.976 7.976 8.445 -0.469 RESID 29 (G): N 108.780 108.780 106.708 2.072 RESID 29 (G): CA 44.943 44.943 45.800 -0.857 RESID 29 (G): H 8.050 8.050 8.200 -0.150 RESID 30 (P): HA 4.369 4.369 4.265 0.104 RESID 30 (P): CA 64.070 64.070 64.105 -0.035 RESID 30 (P): CB 32.140 32.140 29.546 2.594 RESID 31 (A): N 122.230 122.230 120.208 2.022 RESID 31 (A): HA 4.174 4.174 4.355 -0.181 RESID 31 (A): CA 52.800 52.800 52.245 0.555 RESID 31 (A): CB 18.700 18.700 19.722 -1.022 RESID 31 (A): H 8.308 8.308 8.845 -0.537 RESID 32 (W): N 119.100 119.100 119.871 -0.771 RESID 32 (W): HA 4.562 4.562 4.943 -0.381 RESID 32 (W): CA 57.270 57.270 56.994 0.276 RESID 32 (W): CB 29.710 29.710 32.068 -2.358 RESID 32 (W): H 7.720 7.720 7.990 -0.270 RESID 33 (G): N 110.630 110.630 107.996 2.634 RESID 33 (G): CA 45.809 45.809 45.013 0.796 RESID 33 (G): H 8.105 8.105 8.648 -0.543 RESID 34 (G): N 107.760 107.760 109.120 -1.360 RESID 34 (G): CA 45.137 45.137 45.531 -0.394 RESID 34 (G): H 7.382 7.382 8.451 -1.069 RESID 35 (R): N 119.120 119.120 121.793 -2.673 RESID 35 (R): HA 4.470 4.470 4.048 0.422 RESID 35 (R): CA 55.930 55.930 56.369 -0.439 RESID 35 (R): CB 31.500 31.500 28.476 3.025 RESID 35 (R): H 7.964 7.964 8.614 -0.650 N HA C CA CB H RESID 3 (W): 4.205 -0.440 ----- 0.476 -0.411 0.092 RESID 4 (P): ----- -0.221 ----- 0.769 1.185 ----- RESID 5 (W): -4.253 -0.324 ----- 1.234 0.914 -0.616 RESID 6 (N): 0.390 -0.192 ----- 1.374 -0.819 -0.120 RESID 7 (R): -0.948 0.321 ----- -0.886 1.567 -0.729 RESID 11 (K): -2.046 -0.036 ----- 0.330 1.328 -0.136 RESID 21 (D): -4.630 -0.180 ----- -0.200 0.915 -0.286 RESID 22 (K): -0.577 0.381 ----- -0.712 1.381 -0.395 RESID 23 (W): 2.121 0.224 ----- 1.418 0.193 0.468 RESID 24 (C): -1.626 1.382 ----- -0.510 14.103 0.740 RESID 25 (R): -0.331 -0.058 ----- -0.380 -0.576 1.126 RESID 26 (L): 1.388 -0.304 ----- 3.252 -1.510 0.846 RESID 27 (N): -2.788 -0.146 ----- 0.691 0.411 -0.269 RESID 28 (L): -5.974 -0.091 ----- 0.660 0.367 -0.469 RESID 29 (G): 2.072 ----- ----- -0.857 ----- -0.150 RESID 30 (P): ----- 0.104 ----- -0.035 2.594 ----- RESID 31 (A): 2.022 -0.181 ----- 0.555 -1.022 -0.537 RESID 32 (W): -0.771 -0.381 ----- 0.276 -2.358 -0.270 RESID 33 (G): 2.634 ----- ----- 0.796 ----- -0.543 RESID 34 (G): -1.360 ----- ----- -0.394 ----- -1.069 RESID 35 (R): -2.673 0.422 ----- -0.439 3.025 -0.650 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 20 Average Difference: 0.663 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 25 Average Difference: -0.020 +/- 0.419 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: 1.011 ppm Count: 22 Average Difference: -0.296 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 3.519 ppm Count: 19 Average Difference: -1.169 +/- 3.410 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 20 Average Difference: 0.154 +/- 0.563 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 117.906 5.274 RESID 2 (E): HA 4.259 4.259 4.494 -0.235 RESID 2 (E): CA 55.790 55.790 54.905 0.885 RESID 2 (E): CB 30.930 30.930 31.494 -0.564 RESID 2 (E): H 8.088 8.088 6.658 1.430 RESID 3 (W): N 123.710 123.710 121.160 2.550 RESID 3 (W): HA 4.614 4.614 5.083 -0.469 RESID 3 (W): CA 54.910 54.910 55.629 -0.719 RESID 3 (W): CB 28.800 28.800 28.992 -0.192 RESID 3 (W): H 8.143 8.143 8.163 -0.020 RESID 4 (P): HA 4.290 4.290 4.177 0.113 RESID 4 (P): CA 64.170 64.170 63.966 0.204 RESID 4 (P): CB 31.780 31.780 32.053 -0.273 RESID 5 (W): N 117.357 117.357 118.000 -0.643 RESID 5 (W): HA 4.624 4.624 4.468 0.156 RESID 5 (W): CA 57.520 57.520 56.917 0.603 RESID 5 (W): CB 28.480 28.480 26.962 1.518 RESID 5 (W): H 7.371 7.371 8.405 -1.034 RESID 6 (N): N 119.590 119.590 117.806 1.784 RESID 6 (N): HA 4.671 4.671 4.533 0.138 RESID 6 (N): CA 53.140 53.140 52.687 0.453 RESID 6 (N): CB 38.510 38.510 37.463 1.047 RESID 6 (N): H 7.959 7.959 8.154 -0.195 RESID 7 (R): N 120.540 120.540 121.792 -1.252 RESID 7 (R): HA 4.246 4.246 4.437 -0.191 RESID 7 (R): CA 55.920 55.920 56.020 -0.101 RESID 7 (R): CB 31.480 31.480 31.449 0.031 RESID 7 (R): H 7.806 7.806 8.414 -0.608 RESID 11 (K): N 123.510 123.510 121.710 1.800 RESID 11 (K): HA 4.276 4.276 3.654 0.622 RESID 11 (K): CA 56.160 56.160 56.315 -0.155 RESID 11 (K): CB 33.360 33.360 31.982 1.378 RESID 11 (K): H 8.171 8.171 8.021 0.150 RESID 21 (D): N 119.900 119.900 121.495 -1.595 RESID 21 (D): HA 4.497 4.497 4.781 -0.284 RESID 21 (D): CA 54.300 54.300 53.991 0.309 RESID 21 (D): CB 41.330 41.330 42.618 -1.288 RESID 21 (D): H 8.047 8.047 8.136 -0.089 RESID 22 (K): N 120.130 120.130 122.194 -2.064 RESID 22 (K): HA 4.103 4.103 3.841 0.262 RESID 22 (K): CA 56.350 56.350 57.331 -0.981 RESID 22 (K): CB 32.720 32.720 29.886 2.834 RESID 22 (K): H 7.992 7.992 8.631 -0.639 RESID 23 (W): N 120.070 120.070 120.183 -0.113 RESID 23 (W): HA 4.554 4.554 4.369 0.185 RESID 23 (W): CA 57.760 57.760 55.688 2.072 RESID 23 (W): CB 29.630 29.630 29.522 0.108 RESID 23 (W): H 7.995 7.995 7.680 0.315 RESID 24 (C): N 118.950 118.950 121.633 -2.683 RESID 24 (C): HA 4.460 4.460 3.107 1.353 RESID 24 (C): CA 57.300 57.300 58.272 -0.972 RESID 24 (C): CB 40.740 40.740 26.290 14.450 RESID 24 (C): H 8.268 8.268 7.184 1.084 RESID 25 (R): N 121.070 121.070 123.422 -2.352 RESID 25 (R): HA 4.164 4.164 4.184 -0.020 RESID 25 (R): CA 56.310 56.310 56.801 -0.491 RESID 25 (R): CB 30.420 30.420 30.584 -0.164 RESID 25 (R): H 8.165 8.165 8.157 0.008 RESID 26 (L): N 119.870 119.870 119.728 0.142 RESID 26 (L): HA 4.243 4.243 4.556 -0.313 RESID 26 (L): CA 55.950 55.950 52.277 3.673 RESID 26 (L): CB 42.520 42.520 42.240 0.280 RESID 26 (L): H 7.833 7.833 7.366 0.467 RESID 27 (N): N 117.025 117.025 119.634 -2.609 RESID 27 (N): HA 4.481 4.481 4.615 -0.134 RESID 27 (N): CA 53.950 53.950 53.061 0.889 RESID 27 (N): CB 38.480 38.480 38.299 0.181 RESID 27 (N): H 8.078 8.078 8.285 -0.207 RESID 28 (L): N 120.260 120.260 124.699 -4.439 RESID 28 (L): HA 4.362 4.362 4.592 -0.230 RESID 28 (L): CA 55.130 55.130 54.835 0.295 RESID 28 (L): CB 42.620 42.620 43.273 -0.653 RESID 28 (L): H 7.976 7.976 8.330 -0.354 RESID 29 (G): N 108.780 108.780 106.118 2.662 RESID 29 (G): CA 44.943 44.943 45.426 -0.483 RESID 29 (G): H 8.050 8.050 8.197 -0.147 RESID 30 (P): HA 4.369 4.369 4.301 0.068 RESID 30 (P): CA 64.070 64.070 63.745 0.325 RESID 30 (P): CB 32.140 32.140 29.469 2.671 RESID 31 (A): N 122.230 122.230 119.078 3.152 RESID 31 (A): HA 4.174 4.174 4.446 -0.272 RESID 31 (A): CA 52.800 52.800 52.229 0.571 RESID 31 (A): CB 18.700 18.700 19.334 -0.634 RESID 31 (A): H 8.308 8.308 8.553 -0.245 RESID 32 (W): N 119.100 119.100 120.200 -1.100 RESID 32 (W): HA 4.562 4.562 4.918 -0.356 RESID 32 (W): CA 57.270 57.270 57.202 0.068 RESID 32 (W): CB 29.710 29.710 32.071 -2.361 RESID 32 (W): H 7.720 7.720 8.130 -0.410 RESID 33 (G): N 110.630 110.630 108.223 2.407 RESID 33 (G): CA 45.809 45.809 44.983 0.826 RESID 33 (G): H 8.105 8.105 8.781 -0.676 RESID 34 (G): N 107.760 107.760 110.424 -2.664 RESID 34 (G): CA 45.137 45.137 44.499 0.638 RESID 34 (G): H 7.382 7.382 8.373 -0.991 RESID 35 (R): N 119.120 119.120 121.678 -2.558 RESID 35 (R): HA 4.470 4.470 4.387 0.083 RESID 35 (R): CA 55.930 55.930 56.349 -0.419 RESID 35 (R): CB 31.500 31.500 29.299 2.201 RESID 35 (R): H 7.964 7.964 8.330 -0.366 N HA C CA CB H RESID 3 (W): 2.550 -0.469 ----- -0.719 -0.192 -0.020 RESID 4 (P): ----- 0.113 ----- 0.204 -0.273 ----- RESID 5 (W): -0.643 0.156 ----- 0.603 1.518 -1.034 RESID 6 (N): 1.784 0.138 ----- 0.453 1.047 -0.195 RESID 7 (R): -1.252 -0.191 ----- -0.101 0.031 -0.608 RESID 11 (K): 1.800 0.622 ----- -0.155 1.378 0.150 RESID 21 (D): -1.595 -0.284 ----- 0.309 -1.288 -0.089 RESID 22 (K): -2.064 0.262 ----- -0.981 2.834 -0.639 RESID 23 (W): -0.113 0.185 ----- 2.072 0.108 0.315 RESID 24 (C): -2.683 1.353 ----- -0.972 14.450 1.084 RESID 25 (R): -2.352 -0.020 ----- -0.491 -0.164 0.008 RESID 26 (L): 0.142 -0.313 ----- 3.673 0.280 0.467 RESID 27 (N): -2.609 -0.134 ----- 0.889 0.181 -0.207 RESID 28 (L): -4.439 -0.230 ----- 0.295 -0.653 -0.354 RESID 29 (G): 2.662 ----- ----- -0.483 ----- -0.147 RESID 30 (P): ----- 0.068 ----- 0.325 2.671 ----- RESID 31 (A): 3.152 -0.272 ----- 0.571 -0.634 -0.245 RESID 32 (W): -1.100 -0.356 ----- 0.068 -2.361 -0.410 RESID 33 (G): 2.407 ----- ----- 0.826 ----- -0.676 RESID 34 (G): -2.664 ----- ----- 0.638 ----- -0.991 RESID 35 (R): -2.558 0.083 ----- -0.419 2.201 -0.366 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 20 Average Difference: 0.215 +/- 2.570 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 25 Average Difference: -0.008 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 22 Average Difference: -0.340 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 3.574 ppm Count: 19 Average Difference: -1.083 +/- 3.500 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 20 Average Difference: 0.126 +/- 0.612 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 119.326 3.854 RESID 2 (E): HA 4.259 4.259 4.063 0.196 RESID 2 (E): CA 55.790 55.790 57.248 -1.458 RESID 2 (E): CB 30.930 30.930 27.643 3.287 RESID 2 (E): H 8.088 8.088 8.107 -0.019 RESID 3 (W): N 123.710 123.710 120.390 3.320 RESID 3 (W): HA 4.614 4.614 5.052 -0.438 RESID 3 (W): CA 54.910 54.910 54.333 0.577 RESID 3 (W): CB 28.800 28.800 30.616 -1.816 RESID 3 (W): H 8.143 8.143 7.957 0.186 RESID 4 (P): HA 4.290 4.290 4.355 -0.065 RESID 4 (P): CA 64.170 64.170 62.706 1.464 RESID 4 (P): CB 31.780 31.780 31.331 0.450 RESID 5 (W): N 117.357 117.357 126.637 -9.280 RESID 5 (W): HA 4.624 4.624 4.791 -0.167 RESID 5 (W): CA 57.520 57.520 54.653 2.867 RESID 5 (W): CB 28.480 28.480 27.352 1.128 RESID 5 (W): H 7.371 7.371 8.135 -0.764 RESID 6 (N): N 119.590 119.590 119.914 -0.324 RESID 6 (N): HA 4.671 4.671 4.655 0.016 RESID 6 (N): CA 53.140 53.140 53.096 0.044 RESID 6 (N): CB 38.510 38.510 39.803 -1.292 RESID 6 (N): H 7.959 7.959 7.637 0.322 RESID 7 (R): N 120.540 120.540 124.310 -3.770 RESID 7 (R): HA 4.246 4.246 4.517 -0.271 RESID 7 (R): CA 55.920 55.920 56.190 -0.270 RESID 7 (R): CB 31.480 31.480 30.303 1.177 RESID 7 (R): H 7.806 7.806 8.528 -0.722 RESID 11 (K): N 123.510 123.510 123.031 0.479 RESID 11 (K): HA 4.276 4.276 4.593 -0.317 RESID 11 (K): CA 56.160 56.160 56.152 0.008 RESID 11 (K): CB 33.360 33.360 33.234 0.126 RESID 11 (K): H 8.171 8.171 8.407 -0.236 RESID 21 (D): N 119.900 119.900 120.714 -0.814 RESID 21 (D): HA 4.497 4.497 4.774 -0.277 RESID 21 (D): CA 54.300 54.300 54.509 -0.209 RESID 21 (D): CB 41.330 41.330 41.917 -0.587 RESID 21 (D): H 8.047 8.047 7.968 0.079 RESID 22 (K): N 120.130 120.130 120.798 -0.668 RESID 22 (K): HA 4.103 4.103 3.962 0.141 RESID 22 (K): CA 56.350 56.350 57.339 -0.989 RESID 22 (K): CB 32.720 32.720 31.907 0.813 RESID 22 (K): H 7.992 7.992 8.502 -0.510 RESID 23 (W): N 120.070 120.070 119.430 0.640 RESID 23 (W): HA 4.554 4.554 4.413 0.141 RESID 23 (W): CA 57.760 57.760 56.941 0.819 RESID 23 (W): CB 29.630 29.630 29.539 0.091 RESID 23 (W): H 7.995 7.995 7.773 0.222 RESID 24 (C): N 118.950 118.950 121.866 -2.916 RESID 24 (C): HA 4.460 4.460 3.139 1.321 RESID 24 (C): CA 57.300 57.300 58.118 -0.818 RESID 24 (C): CB 40.740 40.740 26.225 14.515 RESID 24 (C): H 8.268 8.268 7.188 1.080 RESID 25 (R): N 121.070 121.070 124.071 -3.001 RESID 25 (R): HA 4.164 4.164 4.115 0.049 RESID 25 (R): CA 56.310 56.310 57.030 -0.720 RESID 25 (R): CB 30.420 30.420 30.557 -0.137 RESID 25 (R): H 8.165 8.165 8.071 0.094 RESID 26 (L): N 119.870 119.870 118.769 1.101 RESID 26 (L): HA 4.243 4.243 4.532 -0.289 RESID 26 (L): CA 55.950 55.950 53.373 2.577 RESID 26 (L): CB 42.520 42.520 43.298 -0.778 RESID 26 (L): H 7.833 7.833 7.213 0.620 RESID 27 (N): N 117.025 117.025 118.717 -1.692 RESID 27 (N): HA 4.481 4.481 4.565 -0.084 RESID 27 (N): CA 53.950 53.950 53.578 0.372 RESID 27 (N): CB 38.480 38.480 38.734 -0.254 RESID 27 (N): H 8.078 8.078 8.237 -0.159 RESID 28 (L): N 120.260 120.260 126.377 -6.117 RESID 28 (L): HA 4.362 4.362 4.478 -0.116 RESID 28 (L): CA 55.130 55.130 54.727 0.403 RESID 28 (L): CB 42.620 42.620 43.194 -0.574 RESID 28 (L): H 7.976 7.976 8.892 -0.916 RESID 29 (G): N 108.780 108.780 105.732 3.048 RESID 29 (G): CA 44.943 44.943 45.760 -0.817 RESID 29 (G): H 8.050 8.050 8.285 -0.235 RESID 30 (P): HA 4.369 4.369 4.245 0.124 RESID 30 (P): CA 64.070 64.070 64.152 -0.082 RESID 30 (P): CB 32.140 32.140 29.530 2.610 RESID 31 (A): N 122.230 122.230 119.944 2.286 RESID 31 (A): HA 4.174 4.174 4.328 -0.154 RESID 31 (A): CA 52.800 52.800 52.272 0.528 RESID 31 (A): CB 18.700 18.700 19.775 -1.075 RESID 31 (A): H 8.308 8.308 8.856 -0.548 RESID 32 (W): N 119.100 119.100 118.787 0.313 RESID 32 (W): HA 4.562 4.562 5.004 -0.442 RESID 32 (W): CA 57.270 57.270 57.177 0.093 RESID 32 (W): CB 29.710 29.710 31.831 -2.121 RESID 32 (W): H 7.720 7.720 8.117 -0.397 RESID 33 (G): N 110.630 110.630 107.156 3.474 RESID 33 (G): CA 45.809 45.809 45.496 0.313 RESID 33 (G): H 8.105 8.105 8.798 -0.693 RESID 34 (G): N 107.760 107.760 105.821 1.939 RESID 34 (G): CA 45.137 45.137 43.698 1.439 RESID 34 (G): H 7.382 7.382 8.026 -0.644 RESID 35 (R): N 119.120 119.120 118.756 0.364 RESID 35 (R): HA 4.470 4.470 3.976 0.494 RESID 35 (R): CA 55.930 55.930 56.108 -0.178 RESID 35 (R): CB 31.500 31.500 28.300 3.200 RESID 35 (R): H 7.964 7.964 8.425 -0.461 N HA C CA CB H RESID 3 (W): 3.320 -0.438 ----- 0.577 -1.816 0.186 RESID 4 (P): ----- -0.065 ----- 1.464 0.450 ----- RESID 5 (W): -9.280 -0.167 ----- 2.867 1.128 -0.764 RESID 6 (N): -0.324 0.016 ----- 0.044 -1.292 0.322 RESID 7 (R): -3.770 -0.271 ----- -0.270 1.177 -0.722 RESID 11 (K): 0.479 -0.317 ----- 0.008 0.126 -0.236 RESID 21 (D): -0.814 -0.277 ----- -0.209 -0.587 0.079 RESID 22 (K): -0.668 0.141 ----- -0.989 0.813 -0.510 RESID 23 (W): 0.640 0.141 ----- 0.819 0.091 0.222 RESID 24 (C): -2.916 1.321 ----- -0.818 14.515 1.080 RESID 25 (R): -3.001 0.049 ----- -0.720 -0.137 0.094 RESID 26 (L): 1.101 -0.289 ----- 2.577 -0.778 0.620 RESID 27 (N): -1.692 -0.084 ----- 0.372 -0.254 -0.159 RESID 28 (L): -6.117 -0.116 ----- 0.403 -0.574 -0.916 RESID 29 (G): 3.048 ----- ----- -0.817 ----- -0.235 RESID 30 (P): ----- 0.124 ----- -0.082 2.610 ----- RESID 31 (A): 2.286 -0.154 ----- 0.528 -1.075 -0.548 RESID 32 (W): 0.313 -0.442 ----- 0.093 -2.121 -0.397 RESID 33 (G): 3.474 ----- ----- 0.313 ----- -0.693 RESID 34 (G): 1.939 ----- ----- 1.439 ----- -0.644 RESID 35 (R): 0.364 0.494 ----- -0.178 3.200 -0.461 DATA CS_STAT_INFO N RMS: 3.299 ppm Count: 20 Average Difference: 0.388 +/- 3.361 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 25 Average Difference: 0.098 +/- 0.389 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: 1.085 ppm Count: 22 Average Difference: -0.271 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 3.657 ppm Count: 19 Average Difference: -0.987 +/- 3.617 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 20 Average Difference: 0.185 +/- 0.512 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 121.154 2.026 RESID 2 (E): HA 4.259 4.259 4.746 -0.487 RESID 2 (E): CA 55.790 55.790 55.978 -0.188 RESID 2 (E): CB 30.930 30.930 30.799 0.131 RESID 2 (E): H 8.088 8.088 8.395 -0.307 RESID 3 (W): N 123.710 123.710 124.444 -0.734 RESID 3 (W): HA 4.614 4.614 4.461 0.153 RESID 3 (W): CA 54.910 54.910 55.624 -0.714 RESID 3 (W): CB 28.800 28.800 29.661 -0.861 RESID 3 (W): H 8.143 8.143 8.847 -0.704 RESID 4 (P): HA 4.290 4.290 4.337 -0.047 RESID 4 (P): CA 64.170 64.170 63.630 0.539 RESID 4 (P): CB 31.780 31.780 30.761 1.019 RESID 5 (W): N 117.357 117.357 120.004 -2.647 RESID 5 (W): HA 4.624 4.624 4.602 0.022 RESID 5 (W): CA 57.520 57.520 57.258 0.262 RESID 5 (W): CB 28.480 28.480 29.207 -0.727 RESID 5 (W): H 7.371 7.371 7.905 -0.534 RESID 6 (N): N 119.590 119.590 115.116 4.474 RESID 6 (N): HA 4.671 4.671 4.524 0.147 RESID 6 (N): CA 53.140 53.140 53.992 -0.852 RESID 6 (N): CB 38.510 38.510 36.671 1.839 RESID 6 (N): H 7.959 7.959 7.855 0.104 RESID 7 (R): N 120.540 120.540 119.250 1.290 RESID 7 (R): HA 4.246 4.246 4.594 -0.348 RESID 7 (R): CA 55.920 55.920 56.221 -0.302 RESID 7 (R): CB 31.480 31.480 29.378 2.102 RESID 7 (R): H 7.806 7.806 8.554 -0.748 RESID 11 (K): N 123.510 123.510 122.168 1.342 RESID 11 (K): HA 4.276 4.276 4.000 0.276 RESID 11 (K): CA 56.160 56.160 56.977 -0.817 RESID 11 (K): CB 33.360 33.360 31.886 1.474 RESID 11 (K): H 8.171 8.171 8.127 0.044 RESID 21 (D): N 119.900 119.900 122.154 -2.254 RESID 21 (D): HA 4.497 4.497 4.868 -0.371 RESID 21 (D): CA 54.300 54.300 53.884 0.416 RESID 21 (D): CB 41.330 41.330 42.625 -1.295 RESID 21 (D): H 8.047 8.047 8.128 -0.081 RESID 22 (K): N 120.130 120.130 122.470 -2.340 RESID 22 (K): HA 4.103 4.103 4.442 -0.339 RESID 22 (K): CA 56.350 56.350 57.626 -1.276 RESID 22 (K): CB 32.720 32.720 29.927 2.793 RESID 22 (K): H 7.992 7.992 8.771 -0.779 RESID 23 (W): N 120.070 120.070 119.907 0.163 RESID 23 (W): HA 4.554 4.554 4.430 0.124 RESID 23 (W): CA 57.760 57.760 57.873 -0.113 RESID 23 (W): CB 29.630 29.630 30.165 -0.535 RESID 23 (W): H 7.995 7.995 7.885 0.110 RESID 24 (C): N 118.950 118.950 116.433 2.517 RESID 24 (C): HA 4.460 4.460 3.447 1.013 RESID 24 (C): CA 57.300 57.300 56.348 0.952 RESID 24 (C): CB 40.740 40.740 28.874 11.866 RESID 24 (C): H 8.268 8.268 7.597 0.671 RESID 25 (R): N 121.070 121.070 120.753 0.317 RESID 25 (R): HA 4.164 4.164 3.684 0.480 RESID 25 (R): CA 56.310 56.310 57.555 -1.245 RESID 25 (R): CB 30.420 30.420 30.423 -0.003 RESID 25 (R): H 8.165 8.165 7.915 0.250 RESID 26 (L): N 119.870 119.870 117.331 2.539 RESID 26 (L): HA 4.243 4.243 4.535 -0.292 RESID 26 (L): CA 55.950 55.950 52.726 3.224 RESID 26 (L): CB 42.520 42.520 43.020 -0.500 RESID 26 (L): H 7.833 7.833 7.038 0.795 RESID 27 (N): N 117.025 117.025 118.774 -1.749 RESID 27 (N): HA 4.481 4.481 4.630 -0.149 RESID 27 (N): CA 53.950 53.950 52.530 1.420 RESID 27 (N): CB 38.480 38.480 38.602 -0.122 RESID 27 (N): H 8.078 8.078 8.245 -0.167 RESID 28 (L): N 120.260 120.260 126.593 -6.333 RESID 28 (L): HA 4.362 4.362 4.679 -0.317 RESID 28 (L): CA 55.130 55.130 54.641 0.489 RESID 28 (L): CB 42.620 42.620 42.739 -0.119 RESID 28 (L): H 7.976 7.976 8.142 -0.166 RESID 29 (G): N 108.780 108.780 106.449 2.331 RESID 29 (G): CA 44.943 44.943 44.807 0.136 RESID 29 (G): H 8.050 8.050 8.607 -0.557 RESID 30 (P): HA 4.369 4.369 4.167 0.202 RESID 30 (P): CA 64.070 64.070 64.265 -0.195 RESID 30 (P): CB 32.140 32.140 29.543 2.597 RESID 31 (A): N 122.230 122.230 120.301 1.929 RESID 31 (A): HA 4.174 4.174 4.319 -0.145 RESID 31 (A): CA 52.800 52.800 52.128 0.672 RESID 31 (A): CB 18.700 18.700 19.513 -0.813 RESID 31 (A): H 8.308 8.308 8.855 -0.547 RESID 32 (W): N 119.100 119.100 120.400 -1.300 RESID 32 (W): HA 4.562 4.562 4.915 -0.353 RESID 32 (W): CA 57.270 57.270 56.817 0.453 RESID 32 (W): CB 29.710 29.710 31.737 -2.027 RESID 32 (W): H 7.720 7.720 8.181 -0.461 RESID 33 (G): N 110.630 110.630 107.732 2.898 RESID 33 (G): CA 45.809 45.809 44.982 0.827 RESID 33 (G): H 8.105 8.105 8.603 -0.498 RESID 34 (G): N 107.760 107.760 111.035 -3.275 RESID 34 (G): CA 45.137 45.137 45.359 -0.222 RESID 34 (G): H 7.382 7.382 8.143 -0.761 RESID 35 (R): N 119.120 119.120 121.578 -2.458 RESID 35 (R): HA 4.470 4.470 4.801 -0.331 RESID 35 (R): CA 55.930 55.930 55.715 0.215 RESID 35 (R): CB 31.500 31.500 30.954 0.546 RESID 35 (R): H 7.964 7.964 8.571 -0.607 N HA C CA CB H RESID 3 (W): -0.734 0.153 ----- -0.714 -0.861 -0.704 RESID 4 (P): ----- -0.047 ----- 0.539 1.019 ----- RESID 5 (W): -2.647 0.022 ----- 0.262 -0.727 -0.534 RESID 6 (N): 4.474 0.147 ----- -0.852 1.839 0.104 RESID 7 (R): 1.290 -0.348 ----- -0.302 2.102 -0.748 RESID 11 (K): 1.342 0.276 ----- -0.817 1.474 0.044 RESID 21 (D): -2.254 -0.371 ----- 0.416 -1.295 -0.081 RESID 22 (K): -2.340 -0.339 ----- -1.276 2.793 -0.779 RESID 23 (W): 0.163 0.124 ----- -0.113 -0.535 0.110 RESID 24 (C): 2.517 1.013 ----- 0.952 11.866 0.671 RESID 25 (R): 0.317 0.480 ----- -1.245 -0.003 0.250 RESID 26 (L): 2.539 -0.292 ----- 3.224 -0.500 0.795 RESID 27 (N): -1.749 -0.149 ----- 1.420 -0.122 -0.167 RESID 28 (L): -6.333 -0.317 ----- 0.489 -0.119 -0.166 RESID 29 (G): 2.331 ----- ----- 0.136 ----- -0.557 RESID 30 (P): ----- 0.202 ----- -0.195 2.597 ----- RESID 31 (A): 1.929 -0.145 ----- 0.672 -0.813 -0.547 RESID 32 (W): -1.300 -0.353 ----- 0.453 -2.027 -0.461 RESID 33 (G): 2.898 ----- ----- 0.827 ----- -0.498 RESID 34 (G): -3.275 ----- ----- -0.222 ----- -0.761 RESID 35 (R): -2.458 -0.331 ----- 0.215 0.546 -0.607 DATA CS_STAT_INFO N RMS: 2.625 ppm Count: 20 Average Difference: 0.063 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 25 Average Difference: 0.033 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 22 Average Difference: -0.167 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 3.034 ppm Count: 19 Average Difference: -0.914 +/- 2.973 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 20 Average Difference: 0.247 +/- 0.463 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 120.754 2.426 RESID 2 (E): HA 4.259 4.259 4.295 -0.036 RESID 2 (E): CA 55.790 55.790 55.557 0.233 RESID 2 (E): CB 30.930 30.930 30.753 0.177 RESID 2 (E): H 8.088 8.088 7.927 0.161 RESID 3 (W): N 123.710 123.710 122.543 1.167 RESID 3 (W): HA 4.614 4.614 4.684 -0.070 RESID 3 (W): CA 54.910 54.910 55.278 -0.368 RESID 3 (W): CB 28.800 28.800 29.753 -0.953 RESID 3 (W): H 8.143 8.143 8.491 -0.348 RESID 4 (P): HA 4.290 4.290 4.362 -0.072 RESID 4 (P): CA 64.170 64.170 63.623 0.547 RESID 4 (P): CB 31.780 31.780 30.794 0.986 RESID 5 (W): N 117.357 117.357 124.752 -7.395 RESID 5 (W): HA 4.624 4.624 4.797 -0.173 RESID 5 (W): CA 57.520 57.520 56.357 1.163 RESID 5 (W): CB 28.480 28.480 28.232 0.248 RESID 5 (W): H 7.371 7.371 7.805 -0.434 RESID 6 (N): N 119.590 119.590 117.945 1.645 RESID 6 (N): HA 4.671 4.671 4.342 0.329 RESID 6 (N): CA 53.140 53.140 52.424 0.716 RESID 6 (N): CB 38.510 38.510 38.846 -0.336 RESID 6 (N): H 7.959 7.959 7.762 0.197 RESID 7 (R): N 120.540 120.540 121.761 -1.221 RESID 7 (R): HA 4.246 4.246 3.991 0.255 RESID 7 (R): CA 55.920 55.920 56.764 -0.845 RESID 7 (R): CB 31.480 31.480 29.666 1.813 RESID 7 (R): H 7.806 7.806 8.531 -0.725 RESID 11 (K): N 123.510 123.510 121.924 1.586 RESID 11 (K): HA 4.276 4.276 3.994 0.282 RESID 11 (K): CA 56.160 56.160 56.407 -0.247 RESID 11 (K): CB 33.360 33.360 32.744 0.616 RESID 11 (K): H 8.171 8.171 8.037 0.134 RESID 21 (D): N 119.900 119.900 124.452 -4.552 RESID 21 (D): HA 4.497 4.497 4.605 -0.108 RESID 21 (D): CA 54.300 54.300 54.611 -0.311 RESID 21 (D): CB 41.330 41.330 40.467 0.863 RESID 21 (D): H 8.047 8.047 8.105 -0.058 RESID 22 (K): N 120.130 120.130 119.043 1.087 RESID 22 (K): HA 4.103 4.103 3.954 0.149 RESID 22 (K): CA 56.350 56.350 57.441 -1.091 RESID 22 (K): CB 32.720 32.720 29.992 2.728 RESID 22 (K): H 7.992 7.992 8.280 -0.288 RESID 23 (W): N 120.070 120.070 120.452 -0.382 RESID 23 (W): HA 4.554 4.554 4.343 0.211 RESID 23 (W): CA 57.760 57.760 57.080 0.680 RESID 23 (W): CB 29.630 29.630 29.667 -0.037 RESID 23 (W): H 7.995 7.995 7.327 0.668 RESID 24 (C): N 118.950 118.950 121.460 -2.510 RESID 24 (C): HA 4.460 4.460 3.674 0.786 RESID 24 (C): CA 57.300 57.300 58.911 -1.611 RESID 24 (C): CB 40.740 40.740 24.770 15.970 RESID 24 (C): H 8.268 8.268 7.386 0.882 RESID 25 (R): N 121.070 121.070 124.984 -3.914 RESID 25 (R): HA 4.164 4.164 4.270 -0.106 RESID 25 (R): CA 56.310 56.310 57.140 -0.830 RESID 25 (R): CB 30.420 30.420 31.310 -0.890 RESID 25 (R): H 8.165 8.165 8.746 -0.582 RESID 26 (L): N 119.870 119.870 114.820 5.050 RESID 26 (L): HA 4.243 4.243 4.460 -0.217 RESID 26 (L): CA 55.950 55.950 51.938 4.011 RESID 26 (L): CB 42.520 42.520 43.041 -0.520 RESID 26 (L): H 7.833 7.833 7.168 0.665 RESID 27 (N): N 117.025 117.025 120.183 -3.158 RESID 27 (N): HA 4.481 4.481 4.362 0.119 RESID 27 (N): CA 53.950 53.950 54.165 -0.215 RESID 27 (N): CB 38.480 38.480 37.856 0.624 RESID 27 (N): H 8.078 8.078 8.291 -0.213 RESID 28 (L): N 120.260 120.260 123.622 -3.362 RESID 28 (L): HA 4.362 4.362 4.234 0.128 RESID 28 (L): CA 55.130 55.130 55.751 -0.621 RESID 28 (L): CB 42.620 42.620 42.725 -0.105 RESID 28 (L): H 7.976 7.976 7.806 0.170 RESID 29 (G): N 108.780 108.780 103.705 5.075 RESID 29 (G): CA 44.943 44.943 45.286 -0.343 RESID 29 (G): H 8.050 8.050 8.096 -0.046 RESID 30 (P): HA 4.369 4.369 4.221 0.148 RESID 30 (P): CA 64.070 64.070 64.121 -0.051 RESID 30 (P): CB 32.140 32.140 29.510 2.630 RESID 31 (A): N 122.230 122.230 122.024 0.206 RESID 31 (A): HA 4.174 4.174 4.369 -0.195 RESID 31 (A): CA 52.800 52.800 52.171 0.629 RESID 31 (A): CB 18.700 18.700 19.537 -0.837 RESID 31 (A): H 8.308 8.308 8.710 -0.402 RESID 32 (W): N 119.100 119.100 119.816 -0.716 RESID 32 (W): HA 4.562 4.562 5.006 -0.444 RESID 32 (W): CA 57.270 57.270 57.239 0.031 RESID 32 (W): CB 29.710 29.710 31.606 -1.896 RESID 32 (W): H 7.720 7.720 8.186 -0.466 RESID 33 (G): N 110.630 110.630 106.699 3.931 RESID 33 (G): CA 45.809 45.809 45.055 0.754 RESID 33 (G): H 8.105 8.105 8.618 -0.513 RESID 34 (G): N 107.760 107.760 108.512 -0.752 RESID 34 (G): CA 45.137 45.137 45.380 -0.243 RESID 34 (G): H 7.382 7.382 8.403 -1.021 RESID 35 (R): N 119.120 119.120 120.832 -1.712 RESID 35 (R): HA 4.470 4.470 4.145 0.325 RESID 35 (R): CA 55.930 55.930 56.546 -0.616 RESID 35 (R): CB 31.500 31.500 29.779 1.721 RESID 35 (R): H 7.964 7.964 8.381 -0.417 N HA C CA CB H RESID 3 (W): 1.167 -0.070 ----- -0.368 -0.953 -0.348 RESID 4 (P): ----- -0.072 ----- 0.547 0.986 ----- RESID 5 (W): -7.395 -0.173 ----- 1.163 0.248 -0.434 RESID 6 (N): 1.645 0.329 ----- 0.716 -0.336 0.197 RESID 7 (R): -1.221 0.255 ----- -0.845 1.813 -0.725 RESID 11 (K): 1.586 0.282 ----- -0.247 0.616 0.134 RESID 21 (D): -4.552 -0.108 ----- -0.311 0.863 -0.058 RESID 22 (K): 1.087 0.149 ----- -1.091 2.728 -0.288 RESID 23 (W): -0.382 0.211 ----- 0.680 -0.037 0.668 RESID 24 (C): -2.510 0.786 ----- -1.611 15.970 0.882 RESID 25 (R): -3.914 -0.106 ----- -0.830 -0.890 -0.582 RESID 26 (L): 5.050 -0.217 ----- 4.011 -0.520 0.665 RESID 27 (N): -3.158 0.119 ----- -0.215 0.624 -0.213 RESID 28 (L): -3.362 0.128 ----- -0.621 -0.105 0.170 RESID 29 (G): 5.075 ----- ----- -0.343 ----- -0.046 RESID 30 (P): ----- 0.148 ----- -0.051 2.630 ----- RESID 31 (A): 0.206 -0.195 ----- 0.629 -0.837 -0.402 RESID 32 (W): -0.716 -0.444 ----- 0.031 -1.896 -0.466 RESID 33 (G): 3.931 ----- ----- 0.754 ----- -0.513 RESID 34 (G): -0.752 ----- ----- -0.243 ----- -1.021 RESID 35 (R): -1.712 0.325 ----- -0.616 1.721 -0.417 DATA CS_STAT_INFO N RMS: 3.196 ppm Count: 20 Average Difference: 0.375 +/- 3.257 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 25 Average Difference: 0.010 +/- 0.295 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: 1.091 ppm Count: 22 Average Difference: -0.062 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 3.870 ppm Count: 19 Average Difference: -1.200 +/- 3.780 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 20 Average Difference: 0.132 +/- 0.492 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 120.718 2.462 RESID 2 (E): HA 4.259 4.259 4.511 -0.252 RESID 2 (E): CA 55.790 55.790 56.229 -0.439 RESID 2 (E): CB 30.930 30.930 29.698 1.232 RESID 2 (E): H 8.088 8.088 8.301 -0.213 RESID 3 (W): N 123.710 123.710 123.678 0.032 RESID 3 (W): HA 4.614 4.614 4.404 0.210 RESID 3 (W): CA 54.910 54.910 55.299 -0.389 RESID 3 (W): CB 28.800 28.800 29.793 -0.993 RESID 3 (W): H 8.143 8.143 7.815 0.328 RESID 4 (P): HA 4.290 4.290 4.212 0.078 RESID 4 (P): CA 64.170 64.170 63.278 0.892 RESID 4 (P): CB 31.780 31.780 30.337 1.443 RESID 5 (W): N 117.357 117.357 126.402 -9.045 RESID 5 (W): HA 4.624 4.624 4.867 -0.243 RESID 5 (W): CA 57.520 57.520 56.126 1.394 RESID 5 (W): CB 28.480 28.480 28.611 -0.131 RESID 5 (W): H 7.371 7.371 8.191 -0.820 RESID 6 (N): N 119.590 119.590 119.875 -0.285 RESID 6 (N): HA 4.671 4.671 4.874 -0.203 RESID 6 (N): CA 53.140 53.140 52.944 0.196 RESID 6 (N): CB 38.510 38.510 39.279 -0.769 RESID 6 (N): H 7.959 7.959 8.090 -0.131 RESID 7 (R): N 120.540 120.540 121.415 -0.875 RESID 7 (R): HA 4.246 4.246 4.513 -0.267 RESID 7 (R): CA 55.920 55.920 55.704 0.216 RESID 7 (R): CB 31.480 31.480 29.990 1.490 RESID 7 (R): H 7.806 7.806 8.571 -0.765 RESID 11 (K): N 123.510 123.510 120.911 2.599 RESID 11 (K): HA 4.276 4.276 4.304 -0.028 RESID 11 (K): CA 56.160 56.160 55.589 0.571 RESID 11 (K): CB 33.360 33.360 32.528 0.832 RESID 11 (K): H 8.171 8.171 7.953 0.218 RESID 21 (D): N 119.900 119.900 123.817 -3.917 RESID 21 (D): HA 4.497 4.497 4.710 -0.213 RESID 21 (D): CA 54.300 54.300 54.888 -0.588 RESID 21 (D): CB 41.330 41.330 41.901 -0.571 RESID 21 (D): H 8.047 8.047 8.031 0.016 RESID 22 (K): N 120.130 120.130 122.576 -2.446 RESID 22 (K): HA 4.103 4.103 4.015 0.088 RESID 22 (K): CA 56.350 56.350 57.422 -1.072 RESID 22 (K): CB 32.720 32.720 29.963 2.757 RESID 22 (K): H 7.992 7.992 8.566 -0.574 RESID 23 (W): N 120.070 120.070 119.679 0.391 RESID 23 (W): HA 4.554 4.554 4.360 0.194 RESID 23 (W): CA 57.760 57.760 57.104 0.656 RESID 23 (W): CB 29.630 29.630 29.990 -0.360 RESID 23 (W): H 7.995 7.995 7.446 0.549 RESID 24 (C): N 118.950 118.950 121.375 -2.425 RESID 24 (C): HA 4.460 4.460 4.027 0.433 RESID 24 (C): CA 57.300 57.300 56.453 0.848 RESID 24 (C): CB 40.740 40.740 25.420 15.320 RESID 24 (C): H 8.268 8.268 7.744 0.524 RESID 25 (R): N 121.070 121.070 126.086 -5.016 RESID 25 (R): HA 4.164 4.164 4.310 -0.146 RESID 25 (R): CA 56.310 56.310 57.268 -0.958 RESID 25 (R): CB 30.420 30.420 30.963 -0.543 RESID 25 (R): H 8.165 8.165 8.141 0.024 RESID 26 (L): N 119.870 119.870 112.135 7.735 RESID 26 (L): HA 4.243 4.243 4.575 -0.332 RESID 26 (L): CA 55.950 55.950 52.549 3.401 RESID 26 (L): CB 42.520 42.520 42.778 -0.258 RESID 26 (L): H 7.833 7.833 7.259 0.574 RESID 27 (N): N 117.025 117.025 119.174 -2.149 RESID 27 (N): HA 4.481 4.481 4.392 0.089 RESID 27 (N): CA 53.950 53.950 53.309 0.641 RESID 27 (N): CB 38.480 38.480 37.490 0.990 RESID 27 (N): H 8.078 8.078 8.306 -0.228 RESID 28 (L): N 120.260 120.260 124.064 -3.804 RESID 28 (L): HA 4.362 4.362 3.972 0.390 RESID 28 (L): CA 55.130 55.130 55.712 -0.582 RESID 28 (L): CB 42.620 42.620 42.490 0.130 RESID 28 (L): H 7.976 7.976 8.311 -0.335 RESID 29 (G): N 108.780 108.780 105.206 3.574 RESID 29 (G): CA 44.943 44.943 45.782 -0.839 RESID 29 (G): H 8.050 8.050 8.094 -0.044 RESID 30 (P): HA 4.369 4.369 4.276 0.093 RESID 30 (P): CA 64.070 64.070 63.767 0.303 RESID 30 (P): CB 32.140 32.140 29.460 2.680 RESID 31 (A): N 122.230 122.230 119.624 2.606 RESID 31 (A): HA 4.174 4.174 4.414 -0.240 RESID 31 (A): CA 52.800 52.800 52.191 0.609 RESID 31 (A): CB 18.700 18.700 19.222 -0.522 RESID 31 (A): H 8.308 8.308 8.562 -0.254 RESID 32 (W): N 119.100 119.100 119.855 -0.755 RESID 32 (W): HA 4.562 4.562 5.032 -0.470 RESID 32 (W): CA 57.270 57.270 57.032 0.238 RESID 32 (W): CB 29.710 29.710 31.344 -1.634 RESID 32 (W): H 7.720 7.720 8.361 -0.641 RESID 33 (G): N 110.630 110.630 108.065 2.565 RESID 33 (G): CA 45.809 45.809 44.812 0.997 RESID 33 (G): H 8.105 8.105 8.445 -0.340 RESID 34 (G): N 107.760 107.760 106.981 0.779 RESID 34 (G): CA 45.137 45.137 44.590 0.547 RESID 34 (G): H 7.382 7.382 8.316 -0.934 RESID 35 (R): N 119.120 119.120 118.202 0.918 RESID 35 (R): HA 4.470 4.470 3.988 0.482 RESID 35 (R): CA 55.930 55.930 56.673 -0.743 RESID 35 (R): CB 31.500 31.500 30.403 1.097 RESID 35 (R): H 7.964 7.964 8.523 -0.559 N HA C CA CB H RESID 3 (W): 0.032 0.210 ----- -0.389 -0.993 0.328 RESID 4 (P): ----- 0.078 ----- 0.892 1.443 ----- RESID 5 (W): -9.045 -0.243 ----- 1.394 -0.131 -0.820 RESID 6 (N): -0.285 -0.203 ----- 0.196 -0.769 -0.131 RESID 7 (R): -0.875 -0.267 ----- 0.216 1.490 -0.765 RESID 11 (K): 2.599 -0.028 ----- 0.571 0.832 0.218 RESID 21 (D): -3.917 -0.213 ----- -0.588 -0.571 0.016 RESID 22 (K): -2.446 0.088 ----- -1.072 2.757 -0.574 RESID 23 (W): 0.391 0.194 ----- 0.656 -0.360 0.549 RESID 24 (C): -2.425 0.433 ----- 0.848 15.320 0.524 RESID 25 (R): -5.016 -0.146 ----- -0.958 -0.543 0.024 RESID 26 (L): 7.735 -0.332 ----- 3.401 -0.258 0.574 RESID 27 (N): -2.149 0.089 ----- 0.641 0.990 -0.228 RESID 28 (L): -3.804 0.390 ----- -0.582 0.130 -0.335 RESID 29 (G): 3.574 ----- ----- -0.839 ----- -0.044 RESID 30 (P): ----- 0.093 ----- 0.303 2.680 ----- RESID 31 (A): 2.606 -0.240 ----- 0.609 -0.522 -0.254 RESID 32 (W): -0.755 -0.470 ----- 0.238 -1.634 -0.641 RESID 33 (G): 2.565 ----- ----- 0.997 ----- -0.340 RESID 34 (G): 0.779 ----- ----- 0.547 ----- -0.934 RESID 35 (R): 0.918 0.482 ----- -0.743 1.097 -0.559 DATA CS_STAT_INFO N RMS: 3.571 ppm Count: 20 Average Difference: 0.353 +/- 3.646 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 25 Average Difference: 0.089 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 22 Average Difference: -0.268 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 3.724 ppm Count: 19 Average Difference: -1.168 +/- 3.633 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 20 Average Difference: 0.180 +/- 0.459 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 119.072 4.108 RESID 2 (E): HA 4.259 4.259 4.795 -0.536 RESID 2 (E): CA 55.790 55.790 56.141 -0.351 RESID 2 (E): CB 30.930 30.930 31.158 -0.228 RESID 2 (E): H 8.088 8.088 8.400 -0.312 RESID 3 (W): N 123.710 123.710 127.301 -3.591 RESID 3 (W): HA 4.614 4.614 5.096 -0.482 RESID 3 (W): CA 54.910 54.910 55.230 -0.320 RESID 3 (W): CB 28.800 28.800 31.255 -2.455 RESID 3 (W): H 8.143 8.143 8.806 -0.663 RESID 4 (P): HA 4.290 4.290 3.784 0.506 RESID 4 (P): CA 64.170 64.170 63.586 0.584 RESID 4 (P): CB 31.780 31.780 30.865 0.915 RESID 5 (W): N 117.357 117.357 113.645 3.712 RESID 5 (W): HA 4.624 4.624 4.227 0.397 RESID 5 (W): CA 57.520 57.520 56.860 0.660 RESID 5 (W): CB 28.480 28.480 26.853 1.627 RESID 5 (W): H 7.371 7.371 7.746 -0.375 RESID 6 (N): N 119.590 119.590 119.045 0.545 RESID 6 (N): HA 4.671 4.671 4.395 0.276 RESID 6 (N): CA 53.140 53.140 54.211 -1.071 RESID 6 (N): CB 38.510 38.510 38.033 0.477 RESID 6 (N): H 7.959 7.959 7.714 0.245 RESID 7 (R): N 120.540 120.540 122.714 -2.174 RESID 7 (R): HA 4.246 4.246 3.975 0.271 RESID 7 (R): CA 55.920 55.920 57.430 -1.510 RESID 7 (R): CB 31.480 31.480 29.181 2.299 RESID 7 (R): H 7.806 7.806 8.650 -0.844 RESID 11 (K): N 123.510 123.510 122.469 1.041 RESID 11 (K): HA 4.276 4.276 4.083 0.193 RESID 11 (K): CA 56.160 56.160 55.914 0.246 RESID 11 (K): CB 33.360 33.360 31.799 1.561 RESID 11 (K): H 8.171 8.171 8.002 0.169 RESID 21 (D): N 119.900 119.900 120.960 -1.060 RESID 21 (D): HA 4.497 4.497 4.821 -0.324 RESID 21 (D): CA 54.300 54.300 54.616 -0.316 RESID 21 (D): CB 41.330 41.330 42.147 -0.817 RESID 21 (D): H 8.047 8.047 8.364 -0.317 RESID 22 (K): N 120.130 120.130 123.664 -3.534 RESID 22 (K): HA 4.103 4.103 3.942 0.161 RESID 22 (K): CA 56.350 56.350 57.427 -1.077 RESID 22 (K): CB 32.720 32.720 31.492 1.228 RESID 22 (K): H 7.992 7.992 8.737 -0.745 RESID 23 (W): N 120.070 120.070 118.544 1.526 RESID 23 (W): HA 4.554 4.554 4.443 0.111 RESID 23 (W): CA 57.760 57.760 55.954 1.806 RESID 23 (W): CB 29.630 29.630 29.893 -0.263 RESID 23 (W): H 7.995 7.995 7.823 0.172 RESID 24 (C): N 118.950 118.950 121.327 -2.377 RESID 24 (C): HA 4.460 4.460 3.171 1.289 RESID 24 (C): CA 57.300 57.300 57.679 -0.379 RESID 24 (C): CB 40.740 40.740 27.471 13.269 RESID 24 (C): H 8.268 8.268 7.419 0.849 RESID 25 (R): N 121.070 121.070 121.315 -0.245 RESID 25 (R): HA 4.164 4.164 3.729 0.435 RESID 25 (R): CA 56.310 56.310 57.471 -1.161 RESID 25 (R): CB 30.420 30.420 30.302 0.117 RESID 25 (R): H 8.165 8.165 7.296 0.869 RESID 26 (L): N 119.870 119.870 117.876 1.994 RESID 26 (L): HA 4.243 4.243 4.168 0.075 RESID 26 (L): CA 55.950 55.950 54.042 1.908 RESID 26 (L): CB 42.520 42.520 41.400 1.120 RESID 26 (L): H 7.833 7.833 7.360 0.473 RESID 27 (N): N 117.025 117.025 118.007 -0.982 RESID 27 (N): HA 4.481 4.481 4.637 -0.156 RESID 27 (N): CA 53.950 53.950 53.945 0.005 RESID 27 (N): CB 38.480 38.480 39.257 -0.777 RESID 27 (N): H 8.078 8.078 8.479 -0.401 RESID 28 (L): N 120.260 120.260 121.061 -0.801 RESID 28 (L): HA 4.362 4.362 4.500 -0.138 RESID 28 (L): CA 55.130 55.130 53.438 1.692 RESID 28 (L): CB 42.620 42.620 44.979 -2.359 RESID 28 (L): H 7.976 7.976 8.102 -0.126 RESID 29 (G): N 108.780 108.780 106.836 1.944 RESID 29 (G): CA 44.943 44.943 44.891 0.053 RESID 29 (G): H 8.050 8.050 8.487 -0.437 RESID 30 (P): HA 4.369 4.369 4.170 0.199 RESID 30 (P): CA 64.070 64.070 64.237 -0.167 RESID 30 (P): CB 32.140 32.140 29.468 2.672 RESID 31 (A): N 122.230 122.230 120.267 1.963 RESID 31 (A): HA 4.174 4.174 4.289 -0.115 RESID 31 (A): CA 52.800 52.800 52.177 0.623 RESID 31 (A): CB 18.700 18.700 19.613 -0.913 RESID 31 (A): H 8.308 8.308 8.793 -0.485 RESID 32 (W): N 119.100 119.100 119.399 -0.299 RESID 32 (W): HA 4.562 4.562 4.975 -0.413 RESID 32 (W): CA 57.270 57.270 56.967 0.303 RESID 32 (W): CB 29.710 29.710 30.951 -1.240 RESID 32 (W): H 7.720 7.720 8.300 -0.580 RESID 33 (G): N 110.630 110.630 108.795 1.835 RESID 33 (G): CA 45.809 45.809 45.281 0.528 RESID 33 (G): H 8.105 8.105 8.601 -0.496 RESID 34 (G): N 107.760 107.760 107.792 -0.032 RESID 34 (G): CA 45.137 45.137 44.566 0.571 RESID 34 (G): H 7.382 7.382 8.083 -0.701 RESID 35 (R): N 119.120 119.120 122.875 -3.755 RESID 35 (R): HA 4.470 4.470 3.886 0.584 RESID 35 (R): CA 55.930 55.930 56.974 -1.044 RESID 35 (R): CB 31.500 31.500 30.422 1.077 RESID 35 (R): H 7.964 7.964 8.028 -0.064 N HA C CA CB H RESID 3 (W): -3.591 -0.482 ----- -0.320 -2.455 -0.663 RESID 4 (P): ----- 0.506 ----- 0.584 0.915 ----- RESID 5 (W): 3.712 0.397 ----- 0.660 1.627 -0.375 RESID 6 (N): 0.545 0.276 ----- -1.071 0.477 0.245 RESID 7 (R): -2.174 0.271 ----- -1.510 2.299 -0.844 RESID 11 (K): 1.041 0.193 ----- 0.246 1.561 0.169 RESID 21 (D): -1.060 -0.324 ----- -0.316 -0.817 -0.317 RESID 22 (K): -3.534 0.161 ----- -1.077 1.228 -0.745 RESID 23 (W): 1.526 0.111 ----- 1.806 -0.263 0.172 RESID 24 (C): -2.377 1.289 ----- -0.379 13.269 0.849 RESID 25 (R): -0.245 0.435 ----- -1.161 0.117 0.869 RESID 26 (L): 1.994 0.075 ----- 1.908 1.120 0.473 RESID 27 (N): -0.982 -0.156 ----- 0.005 -0.777 -0.401 RESID 28 (L): -0.801 -0.138 ----- 1.692 -2.359 -0.126 RESID 29 (G): 1.944 ----- ----- 0.053 ----- -0.437 RESID 30 (P): ----- 0.199 ----- -0.167 2.672 ----- RESID 31 (A): 1.963 -0.115 ----- 0.623 -0.913 -0.485 RESID 32 (W): -0.299 -0.413 ----- 0.303 -1.240 -0.580 RESID 33 (G): 1.835 ----- ----- 0.528 ----- -0.496 RESID 34 (G): -0.032 ----- ----- 0.571 ----- -0.701 RESID 35 (R): -3.755 0.584 ----- -1.044 1.077 -0.064 DATA CS_STAT_INFO N RMS: 2.259 ppm Count: 20 Average Difference: 0.009 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 25 Average Difference: -0.022 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 22 Average Difference: -0.072 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 3.355 ppm Count: 19 Average Difference: -0.911 +/- 3.318 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 20 Average Difference: 0.189 +/- 0.504 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 120.054 3.126 RESID 2 (E): HA 4.259 4.259 4.466 -0.207 RESID 2 (E): CA 55.790 55.790 56.452 -0.662 RESID 2 (E): CB 30.930 30.930 29.069 1.861 RESID 2 (E): H 8.088 8.088 8.517 -0.429 RESID 3 (W): N 123.710 123.710 123.185 0.525 RESID 3 (W): HA 4.614 4.614 4.861 -0.247 RESID 3 (W): CA 54.910 54.910 55.687 -0.777 RESID 3 (W): CB 28.800 28.800 30.350 -1.550 RESID 3 (W): H 8.143 8.143 8.175 -0.032 RESID 4 (P): HA 4.290 4.290 4.372 -0.082 RESID 4 (P): CA 64.170 64.170 63.568 0.602 RESID 4 (P): CB 31.780 31.780 30.607 1.173 RESID 5 (W): N 117.357 117.357 118.154 -0.797 RESID 5 (W): HA 4.624 4.624 4.790 -0.166 RESID 5 (W): CA 57.520 57.520 55.660 1.860 RESID 5 (W): CB 28.480 28.480 28.089 0.391 RESID 5 (W): H 7.371 7.371 7.753 -0.382 RESID 6 (N): N 119.590 119.590 117.494 2.096 RESID 6 (N): HA 4.671 4.671 4.106 0.565 RESID 6 (N): CA 53.140 53.140 53.512 -0.372 RESID 6 (N): CB 38.510 38.510 38.355 0.155 RESID 6 (N): H 7.959 7.959 8.344 -0.385 RESID 7 (R): N 120.540 120.540 120.802 -0.262 RESID 7 (R): HA 4.246 4.246 4.388 -0.142 RESID 7 (R): CA 55.920 55.920 56.395 -0.475 RESID 7 (R): CB 31.480 31.480 29.669 1.811 RESID 7 (R): H 7.806 7.806 8.525 -0.720 RESID 11 (K): N 123.510 123.510 122.915 0.595 RESID 11 (K): HA 4.276 4.276 4.506 -0.230 RESID 11 (K): CA 56.160 56.160 55.465 0.695 RESID 11 (K): CB 33.360 33.360 31.743 1.617 RESID 11 (K): H 8.171 8.171 8.332 -0.161 RESID 21 (D): N 119.900 119.900 121.737 -1.837 RESID 21 (D): HA 4.497 4.497 4.783 -0.286 RESID 21 (D): CA 54.300 54.300 54.657 -0.357 RESID 21 (D): CB 41.330 41.330 42.440 -1.110 RESID 21 (D): H 8.047 8.047 8.189 -0.142 RESID 22 (K): N 120.130 120.130 121.426 -1.296 RESID 22 (K): HA 4.103 4.103 3.942 0.161 RESID 22 (K): CA 56.350 56.350 57.306 -0.956 RESID 22 (K): CB 32.720 32.720 31.807 0.913 RESID 22 (K): H 7.992 7.992 8.524 -0.532 RESID 23 (W): N 120.070 120.070 120.267 -0.197 RESID 23 (W): HA 4.554 4.554 4.430 0.124 RESID 23 (W): CA 57.760 57.760 58.240 -0.480 RESID 23 (W): CB 29.630 29.630 29.837 -0.207 RESID 23 (W): H 7.995 7.995 7.784 0.211 RESID 24 (C): N 118.950 118.950 114.434 4.516 RESID 24 (C): HA 4.460 4.460 3.307 1.153 RESID 24 (C): CA 57.300 57.300 57.004 0.296 RESID 24 (C): CB 40.740 40.740 25.479 15.261 RESID 24 (C): H 8.268 8.268 7.602 0.666 RESID 25 (R): N 121.070 121.070 120.050 1.020 RESID 25 (R): HA 4.164 4.164 4.357 -0.193 RESID 25 (R): CA 56.310 56.310 57.241 -0.931 RESID 25 (R): CB 30.420 30.420 30.797 -0.376 RESID 25 (R): H 8.165 8.165 6.969 1.196 RESID 26 (L): N 119.870 119.870 117.340 2.530 RESID 26 (L): HA 4.243 4.243 4.443 -0.200 RESID 26 (L): CA 55.950 55.950 53.585 2.365 RESID 26 (L): CB 42.520 42.520 43.529 -1.009 RESID 26 (L): H 7.833 7.833 6.798 1.035 RESID 27 (N): N 117.025 117.025 119.872 -2.847 RESID 27 (N): HA 4.481 4.481 4.477 0.004 RESID 27 (N): CA 53.950 53.950 53.869 0.081 RESID 27 (N): CB 38.480 38.480 38.495 -0.015 RESID 27 (N): H 8.078 8.078 8.313 -0.235 RESID 28 (L): N 120.260 120.260 126.672 -6.412 RESID 28 (L): HA 4.362 4.362 4.376 -0.014 RESID 28 (L): CA 55.130 55.130 54.489 0.641 RESID 28 (L): CB 42.620 42.620 43.541 -0.921 RESID 28 (L): H 7.976 7.976 8.123 -0.147 RESID 29 (G): N 108.780 108.780 105.930 2.850 RESID 29 (G): CA 44.943 44.943 44.281 0.662 RESID 29 (G): H 8.050 8.050 8.250 -0.200 RESID 30 (P): HA 4.369 4.369 4.251 0.118 RESID 30 (P): CA 64.070 64.070 63.667 0.403 RESID 30 (P): CB 32.140 32.140 29.933 2.207 RESID 31 (A): N 122.230 122.230 119.221 3.009 RESID 31 (A): HA 4.174 4.174 4.413 -0.239 RESID 31 (A): CA 52.800 52.800 52.358 0.441 RESID 31 (A): CB 18.700 18.700 19.868 -1.168 RESID 31 (A): H 8.308 8.308 8.602 -0.294 RESID 32 (W): N 119.100 119.100 120.958 -1.858 RESID 32 (W): HA 4.562 4.562 4.808 -0.246 RESID 32 (W): CA 57.270 57.270 57.479 -0.209 RESID 32 (W): CB 29.710 29.710 32.462 -2.752 RESID 32 (W): H 7.720 7.720 7.735 -0.015 RESID 33 (G): N 110.630 110.630 109.120 1.510 RESID 33 (G): CA 45.809 45.809 44.585 1.224 RESID 33 (G): H 8.105 8.105 8.698 -0.593 RESID 34 (G): N 107.760 107.760 111.294 -3.534 RESID 34 (G): CA 45.137 45.137 44.846 0.291 RESID 34 (G): H 7.382 7.382 8.318 -0.936 RESID 35 (R): N 119.120 119.120 125.748 -6.628 RESID 35 (R): HA 4.470 4.470 4.308 0.162 RESID 35 (R): CA 55.930 55.930 55.828 0.102 RESID 35 (R): CB 31.500 31.500 29.056 2.444 RESID 35 (R): H 7.964 7.964 8.387 -0.423 N HA C CA CB H RESID 3 (W): 0.525 -0.247 ----- -0.777 -1.550 -0.032 RESID 4 (P): ----- -0.082 ----- 0.602 1.173 ----- RESID 5 (W): -0.797 -0.166 ----- 1.860 0.391 -0.382 RESID 6 (N): 2.096 0.565 ----- -0.372 0.155 -0.385 RESID 7 (R): -0.262 -0.142 ----- -0.475 1.811 -0.720 RESID 11 (K): 0.595 -0.230 ----- 0.695 1.617 -0.161 RESID 21 (D): -1.837 -0.286 ----- -0.357 -1.110 -0.142 RESID 22 (K): -1.296 0.161 ----- -0.956 0.913 -0.532 RESID 23 (W): -0.197 0.124 ----- -0.480 -0.207 0.211 RESID 24 (C): 4.516 1.153 ----- 0.296 15.261 0.666 RESID 25 (R): 1.020 -0.193 ----- -0.931 -0.376 1.196 RESID 26 (L): 2.530 -0.200 ----- 2.365 -1.009 1.035 RESID 27 (N): -2.847 0.004 ----- 0.081 -0.015 -0.235 RESID 28 (L): -6.412 -0.014 ----- 0.641 -0.921 -0.147 RESID 29 (G): 2.850 ----- ----- 0.662 ----- -0.200 RESID 30 (P): ----- 0.118 ----- 0.403 2.207 ----- RESID 31 (A): 3.009 -0.239 ----- 0.441 -1.168 -0.294 RESID 32 (W): -1.858 -0.246 ----- -0.209 -2.752 -0.015 RESID 33 (G): 1.510 ----- ----- 1.224 ----- -0.593 RESID 34 (G): -3.534 ----- ----- 0.291 ----- -0.936 RESID 35 (R): -6.628 0.162 ----- 0.102 2.444 -0.423 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 20 Average Difference: 0.195 +/- 3.045 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 25 Average Difference: -0.007 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 22 Average Difference: -0.202 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 3.771 ppm Count: 19 Average Difference: -0.985 +/- 3.739 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 20 Average Difference: 0.126 +/- 0.543 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 117.929 5.251 RESID 2 (E): HA 4.259 4.259 4.242 0.017 RESID 2 (E): CA 55.790 55.790 55.554 0.236 RESID 2 (E): CB 30.930 30.930 30.418 0.512 RESID 2 (E): H 8.088 8.088 8.001 0.087 RESID 3 (W): N 123.710 123.710 122.663 1.047 RESID 3 (W): HA 4.614 4.614 4.720 -0.106 RESID 3 (W): CA 54.910 54.910 55.823 -0.913 RESID 3 (W): CB 28.800 28.800 29.468 -0.668 RESID 3 (W): H 8.143 8.143 8.143 0.000 RESID 4 (P): HA 4.290 4.290 4.336 -0.046 RESID 4 (P): CA 64.170 64.170 63.468 0.702 RESID 4 (P): CB 31.780 31.780 30.806 0.974 RESID 5 (W): N 117.357 117.357 126.729 -9.372 RESID 5 (W): HA 4.624 4.624 4.780 -0.156 RESID 5 (W): CA 57.520 57.520 57.513 0.007 RESID 5 (W): CB 28.480 28.480 29.557 -1.077 RESID 5 (W): H 7.371 7.371 8.378 -1.007 RESID 6 (N): N 119.590 119.590 118.643 0.947 RESID 6 (N): HA 4.671 4.671 4.809 -0.138 RESID 6 (N): CA 53.140 53.140 53.609 -0.470 RESID 6 (N): CB 38.510 38.510 37.875 0.635 RESID 6 (N): H 7.959 7.959 8.578 -0.619 RESID 7 (R): N 120.540 120.540 120.956 -0.416 RESID 7 (R): HA 4.246 4.246 4.627 -0.381 RESID 7 (R): CA 55.920 55.920 56.472 -0.552 RESID 7 (R): CB 31.480 31.480 31.580 -0.100 RESID 7 (R): H 7.806 7.806 8.450 -0.644 RESID 11 (K): N 123.510 123.510 121.894 1.616 RESID 11 (K): HA 4.276 4.276 4.624 -0.348 RESID 11 (K): CA 56.160 56.160 56.516 -0.356 RESID 11 (K): CB 33.360 33.360 32.506 0.854 RESID 11 (K): H 8.171 8.171 8.186 -0.015 RESID 21 (D): N 119.900 119.900 124.333 -4.433 RESID 21 (D): HA 4.497 4.497 4.854 -0.357 RESID 21 (D): CA 54.300 54.300 54.513 -0.213 RESID 21 (D): CB 41.330 41.330 40.713 0.617 RESID 21 (D): H 8.047 8.047 8.483 -0.436 RESID 22 (K): N 120.130 120.130 118.839 1.291 RESID 22 (K): HA 4.103 4.103 3.874 0.229 RESID 22 (K): CA 56.350 56.350 57.330 -0.980 RESID 22 (K): CB 32.720 32.720 30.875 1.845 RESID 22 (K): H 7.992 7.992 8.510 -0.518 RESID 23 (W): N 120.070 120.070 119.419 0.651 RESID 23 (W): HA 4.554 4.554 4.348 0.206 RESID 23 (W): CA 57.760 57.760 57.501 0.259 RESID 23 (W): CB 29.630 29.630 29.634 -0.005 RESID 23 (W): H 7.995 7.995 7.724 0.271 RESID 24 (C): N 118.950 118.950 114.841 4.109 RESID 24 (C): HA 4.460 4.460 3.186 1.274 RESID 24 (C): CA 57.300 57.300 57.762 -0.462 RESID 24 (C): CB 40.740 40.740 24.803 15.937 RESID 24 (C): H 8.268 8.268 7.074 1.194 RESID 25 (R): N 121.070 121.070 121.589 -0.519 RESID 25 (R): HA 4.164 4.164 4.028 0.136 RESID 25 (R): CA 56.310 56.310 57.325 -1.015 RESID 25 (R): CB 30.420 30.420 30.643 -0.223 RESID 25 (R): H 8.165 8.165 8.336 -0.171 RESID 26 (L): N 119.870 119.870 113.220 6.650 RESID 26 (L): HA 4.243 4.243 4.577 -0.334 RESID 26 (L): CA 55.950 55.950 52.707 3.243 RESID 26 (L): CB 42.520 42.520 42.864 -0.344 RESID 26 (L): H 7.833 7.833 7.043 0.790 RESID 27 (N): N 117.025 117.025 117.482 -0.457 RESID 27 (N): HA 4.481 4.481 4.540 -0.059 RESID 27 (N): CA 53.950 53.950 54.300 -0.349 RESID 27 (N): CB 38.480 38.480 38.904 -0.424 RESID 27 (N): H 8.078 8.078 8.255 -0.177 RESID 28 (L): N 120.260 120.260 121.934 -1.674 RESID 28 (L): HA 4.362 4.362 4.499 -0.137 RESID 28 (L): CA 55.130 55.130 54.036 1.094 RESID 28 (L): CB 42.620 42.620 43.940 -1.320 RESID 28 (L): H 7.976 7.976 8.009 -0.033 RESID 29 (G): N 108.780 108.780 107.915 0.865 RESID 29 (G): CA 44.943 44.943 44.646 0.297 RESID 29 (G): H 8.050 8.050 8.487 -0.437 RESID 30 (P): HA 4.369 4.369 4.256 0.113 RESID 30 (P): CA 64.070 64.070 63.634 0.436 RESID 30 (P): CB 32.140 32.140 29.974 2.166 RESID 31 (A): N 122.230 122.230 119.248 2.982 RESID 31 (A): HA 4.174 4.174 4.440 -0.266 RESID 31 (A): CA 52.800 52.800 52.403 0.397 RESID 31 (A): CB 18.700 18.700 19.957 -1.257 RESID 31 (A): H 8.308 8.308 8.622 -0.314 RESID 32 (W): N 119.100 119.100 121.030 -1.930 RESID 32 (W): HA 4.562 4.562 4.873 -0.311 RESID 32 (W): CA 57.270 57.270 57.612 -0.342 RESID 32 (W): CB 29.710 29.710 32.394 -2.684 RESID 32 (W): H 7.720 7.720 7.716 0.004 RESID 33 (G): N 110.630 110.630 109.305 1.325 RESID 33 (G): CA 45.809 45.809 45.049 0.760 RESID 33 (G): H 8.105 8.105 9.025 -0.920 RESID 34 (G): N 107.760 107.760 110.415 -2.655 RESID 34 (G): CA 45.137 45.137 44.984 0.153 RESID 34 (G): H 7.382 7.382 8.343 -0.961 RESID 35 (R): N 119.120 119.120 124.506 -5.386 RESID 35 (R): HA 4.470 4.470 4.203 0.267 RESID 35 (R): CA 55.930 55.930 56.331 -0.401 RESID 35 (R): CB 31.500 31.500 28.915 2.585 RESID 35 (R): H 7.964 7.964 8.523 -0.559 N HA C CA CB H RESID 3 (W): 1.047 -0.106 ----- -0.913 -0.668 0.000 RESID 4 (P): ----- -0.046 ----- 0.702 0.974 ----- RESID 5 (W): -9.372 -0.156 ----- 0.007 -1.077 -1.007 RESID 6 (N): 0.947 -0.138 ----- -0.470 0.635 -0.619 RESID 7 (R): -0.416 -0.381 ----- -0.552 -0.100 -0.644 RESID 11 (K): 1.616 -0.348 ----- -0.356 0.854 -0.015 RESID 21 (D): -4.433 -0.357 ----- -0.213 0.617 -0.436 RESID 22 (K): 1.291 0.229 ----- -0.980 1.845 -0.518 RESID 23 (W): 0.651 0.206 ----- 0.259 -0.005 0.271 RESID 24 (C): 4.109 1.274 ----- -0.462 15.937 1.194 RESID 25 (R): -0.519 0.136 ----- -1.015 -0.223 -0.171 RESID 26 (L): 6.650 -0.334 ----- 3.243 -0.344 0.790 RESID 27 (N): -0.457 -0.059 ----- -0.349 -0.424 -0.177 RESID 28 (L): -1.674 -0.137 ----- 1.094 -1.320 -0.033 RESID 29 (G): 0.865 ----- ----- 0.297 ----- -0.437 RESID 30 (P): ----- 0.113 ----- 0.436 2.166 ----- RESID 31 (A): 2.982 -0.266 ----- 0.397 -1.257 -0.314 RESID 32 (W): -1.930 -0.311 ----- -0.342 -2.684 0.004 RESID 33 (G): 1.325 ----- ----- 0.760 ----- -0.920 RESID 34 (G): -2.655 ----- ----- 0.153 ----- -0.961 RESID 35 (R): -5.386 0.267 ----- -0.401 2.585 -0.559 DATA CS_STAT_INFO N RMS: 3.588 ppm Count: 20 Average Difference: 0.005 +/- 3.681 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 25 Average Difference: 0.022 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 22 Average Difference: -0.070 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 3.866 ppm Count: 19 Average Difference: -0.949 +/- 3.851 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 20 Average Difference: 0.223 +/- 0.554 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 118.035 5.145 RESID 2 (E): HA 4.259 4.259 4.116 0.143 RESID 2 (E): CA 55.790 55.790 57.631 -1.841 RESID 2 (E): CB 30.930 30.930 29.149 1.781 RESID 2 (E): H 8.088 8.088 8.261 -0.173 RESID 3 (W): N 123.710 123.710 120.906 2.804 RESID 3 (W): HA 4.614 4.614 4.584 0.030 RESID 3 (W): CA 54.910 54.910 55.368 -0.458 RESID 3 (W): CB 28.800 28.800 29.626 -0.826 RESID 3 (W): H 8.143 8.143 8.523 -0.380 RESID 4 (P): HA 4.290 4.290 3.456 0.834 RESID 4 (P): CA 64.170 64.170 62.595 1.575 RESID 4 (P): CB 31.780 31.780 30.425 1.355 RESID 5 (W): N 117.357 117.357 115.407 1.950 RESID 5 (W): HA 4.624 4.624 4.183 0.441 RESID 5 (W): CA 57.520 57.520 56.161 1.359 RESID 5 (W): CB 28.480 28.480 25.834 2.646 RESID 5 (W): H 7.371 7.371 7.638 -0.267 RESID 6 (N): N 119.590 119.590 118.723 0.867 RESID 6 (N): HA 4.671 4.671 4.324 0.347 RESID 6 (N): CA 53.140 53.140 54.221 -1.081 RESID 6 (N): CB 38.510 38.510 38.023 0.487 RESID 6 (N): H 7.959 7.959 7.888 0.071 RESID 7 (R): N 120.540 120.540 120.277 0.263 RESID 7 (R): HA 4.246 4.246 4.048 0.198 RESID 7 (R): CA 55.920 55.920 57.296 -1.376 RESID 7 (R): CB 31.480 31.480 29.302 2.178 RESID 7 (R): H 7.806 7.806 8.701 -0.895 RESID 11 (K): N 123.510 123.510 123.152 0.358 RESID 11 (K): HA 4.276 4.276 4.166 0.110 RESID 11 (K): CA 56.160 56.160 56.345 -0.185 RESID 11 (K): CB 33.360 33.360 30.393 2.967 RESID 11 (K): H 8.171 8.171 7.822 0.349 RESID 21 (D): N 119.900 119.900 121.641 -1.741 RESID 21 (D): HA 4.497 4.497 4.772 -0.275 RESID 21 (D): CA 54.300 54.300 54.346 -0.046 RESID 21 (D): CB 41.330 41.330 41.995 -0.665 RESID 21 (D): H 8.047 8.047 8.190 -0.143 RESID 22 (K): N 120.130 120.130 122.626 -2.496 RESID 22 (K): HA 4.103 4.103 3.942 0.161 RESID 22 (K): CA 56.350 56.350 57.285 -0.935 RESID 22 (K): CB 32.720 32.720 31.614 1.106 RESID 22 (K): H 7.992 7.992 8.781 -0.789 RESID 23 (W): N 120.070 120.070 118.473 1.597 RESID 23 (W): HA 4.554 4.554 4.244 0.310 RESID 23 (W): CA 57.760 57.760 56.134 1.626 RESID 23 (W): CB 29.630 29.630 29.413 0.217 RESID 23 (W): H 7.995 7.995 7.680 0.315 RESID 24 (C): N 118.950 118.950 122.028 -3.078 RESID 24 (C): HA 4.460 4.460 3.696 0.764 RESID 24 (C): CA 57.300 57.300 57.463 -0.163 RESID 24 (C): CB 40.740 40.740 24.588 16.152 RESID 24 (C): H 8.268 8.268 7.254 1.014 RESID 25 (R): N 121.070 121.070 123.385 -2.315 RESID 25 (R): HA 4.164 4.164 4.307 -0.143 RESID 25 (R): CA 56.310 56.310 57.423 -1.113 RESID 25 (R): CB 30.420 30.420 31.244 -0.824 RESID 25 (R): H 8.165 8.165 7.997 0.168 RESID 26 (L): N 119.870 119.870 113.835 6.035 RESID 26 (L): HA 4.243 4.243 4.669 -0.426 RESID 26 (L): CA 55.950 55.950 52.161 3.789 RESID 26 (L): CB 42.520 42.520 43.395 -0.875 RESID 26 (L): H 7.833 7.833 7.091 0.742 RESID 27 (N): N 117.025 117.025 119.650 -2.625 RESID 27 (N): HA 4.481 4.481 4.489 -0.008 RESID 27 (N): CA 53.950 53.950 53.467 0.483 RESID 27 (N): CB 38.480 38.480 36.980 1.500 RESID 27 (N): H 8.078 8.078 8.319 -0.241 RESID 28 (L): N 120.260 120.260 125.286 -5.026 RESID 28 (L): HA 4.362 4.362 4.094 0.268 RESID 28 (L): CA 55.130 55.130 55.762 -0.632 RESID 28 (L): CB 42.620 42.620 42.811 -0.191 RESID 28 (L): H 7.976 7.976 8.130 -0.154 RESID 29 (G): N 108.780 108.780 105.605 3.175 RESID 29 (G): CA 44.943 44.943 45.721 -0.778 RESID 29 (G): H 8.050 8.050 8.162 -0.112 RESID 30 (P): HA 4.369 4.369 4.222 0.147 RESID 30 (P): CA 64.070 64.070 64.087 -0.017 RESID 30 (P): CB 32.140 32.140 29.499 2.641 RESID 31 (A): N 122.230 122.230 120.438 1.792 RESID 31 (A): HA 4.174 4.174 4.331 -0.157 RESID 31 (A): CA 52.800 52.800 52.227 0.573 RESID 31 (A): CB 18.700 18.700 19.734 -1.034 RESID 31 (A): H 8.308 8.308 8.801 -0.493 RESID 32 (W): N 119.100 119.100 119.953 -0.853 RESID 32 (W): HA 4.562 4.562 5.115 -0.553 RESID 32 (W): CA 57.270 57.270 57.309 -0.039 RESID 32 (W): CB 29.710 29.710 32.406 -2.696 RESID 32 (W): H 7.720 7.720 8.001 -0.281 RESID 33 (G): N 110.630 110.630 106.938 3.692 RESID 33 (G): CA 45.809 45.809 44.899 0.910 RESID 33 (G): H 8.105 8.105 8.703 -0.598 RESID 34 (G): N 107.760 107.760 112.184 -4.424 RESID 34 (G): CA 45.137 45.137 44.511 0.626 RESID 34 (G): H 7.382 7.382 8.534 -1.152 RESID 35 (R): N 119.120 119.120 121.992 -2.872 RESID 35 (R): HA 4.470 4.470 3.996 0.474 RESID 35 (R): CA 55.930 55.930 56.347 -0.417 RESID 35 (R): CB 31.500 31.500 29.252 2.248 RESID 35 (R): H 7.964 7.964 8.476 -0.512 N HA C CA CB H RESID 3 (W): 2.804 0.030 ----- -0.458 -0.826 -0.380 RESID 4 (P): ----- 0.834 ----- 1.575 1.355 ----- RESID 5 (W): 1.950 0.441 ----- 1.359 2.646 -0.267 RESID 6 (N): 0.867 0.347 ----- -1.081 0.487 0.071 RESID 7 (R): 0.263 0.198 ----- -1.376 2.178 -0.895 RESID 11 (K): 0.358 0.110 ----- -0.185 2.967 0.349 RESID 21 (D): -1.741 -0.275 ----- -0.046 -0.665 -0.143 RESID 22 (K): -2.496 0.161 ----- -0.935 1.106 -0.789 RESID 23 (W): 1.597 0.310 ----- 1.626 0.217 0.315 RESID 24 (C): -3.078 0.764 ----- -0.163 16.152 1.014 RESID 25 (R): -2.315 -0.143 ----- -1.113 -0.824 0.168 RESID 26 (L): 6.035 -0.426 ----- 3.789 -0.875 0.742 RESID 27 (N): -2.625 -0.008 ----- 0.483 1.500 -0.241 RESID 28 (L): -5.026 0.268 ----- -0.632 -0.191 -0.154 RESID 29 (G): 3.175 ----- ----- -0.778 ----- -0.112 RESID 30 (P): ----- 0.147 ----- -0.017 2.641 ----- RESID 31 (A): 1.792 -0.157 ----- 0.573 -1.034 -0.493 RESID 32 (W): -0.853 -0.553 ----- -0.039 -2.696 -0.281 RESID 33 (G): 3.692 ----- ----- 0.910 ----- -0.598 RESID 34 (G): -4.424 ----- ----- 0.626 ----- -1.152 RESID 35 (R): -2.872 0.474 ----- -0.417 2.248 -0.512 DATA CS_STAT_INFO N RMS: 3.080 ppm Count: 20 Average Difference: -0.112 +/- 3.158 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 25 Average Difference: -0.104 +/- 0.331 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: 1.227 ppm Count: 22 Average Difference: -0.085 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 4.060 ppm Count: 19 Average Difference: -1.483 +/- 3.883 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 20 Average Difference: 0.177 +/- 0.526 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 120.325 2.855 RESID 2 (E): HA 4.259 4.259 3.966 0.293 RESID 2 (E): CA 55.790 55.790 57.147 -1.357 RESID 2 (E): CB 30.930 30.930 28.491 2.439 RESID 2 (E): H 8.088 8.088 8.273 -0.185 RESID 3 (W): N 123.710 123.710 120.421 3.289 RESID 3 (W): HA 4.614 4.614 4.616 -0.002 RESID 3 (W): CA 54.910 54.910 54.100 0.810 RESID 3 (W): CB 28.800 28.800 29.757 -0.957 RESID 3 (W): H 8.143 8.143 7.799 0.344 RESID 4 (P): HA 4.290 4.290 4.061 0.229 RESID 4 (P): CA 64.170 64.170 63.340 0.830 RESID 4 (P): CB 31.780 31.780 30.035 1.746 RESID 5 (W): N 117.357 117.357 121.838 -4.481 RESID 5 (W): HA 4.624 4.624 4.687 -0.063 RESID 5 (W): CA 57.520 57.520 55.632 1.888 RESID 5 (W): CB 28.480 28.480 28.086 0.394 RESID 5 (W): H 7.371 7.371 7.536 -0.165 RESID 6 (N): N 119.590 119.590 119.246 0.344 RESID 6 (N): HA 4.671 4.671 4.560 0.111 RESID 6 (N): CA 53.140 53.140 53.409 -0.269 RESID 6 (N): CB 38.510 38.510 38.287 0.223 RESID 6 (N): H 7.959 7.959 8.533 -0.574 RESID 7 (R): N 120.540 120.540 121.107 -0.567 RESID 7 (R): HA 4.246 4.246 4.306 -0.060 RESID 7 (R): CA 55.920 55.920 56.343 -0.423 RESID 7 (R): CB 31.480 31.480 29.339 2.141 RESID 7 (R): H 7.806 7.806 8.595 -0.789 RESID 11 (K): N 123.510 123.510 122.331 1.179 RESID 11 (K): HA 4.276 4.276 4.079 0.197 RESID 11 (K): CA 56.160 56.160 54.931 1.229 RESID 11 (K): CB 33.360 33.360 30.977 2.383 RESID 11 (K): H 8.171 8.171 8.288 -0.117 RESID 21 (D): N 119.900 119.900 123.173 -3.273 RESID 21 (D): HA 4.497 4.497 4.858 -0.361 RESID 21 (D): CA 54.300 54.300 54.178 0.122 RESID 21 (D): CB 41.330 41.330 41.176 0.154 RESID 21 (D): H 8.047 8.047 8.222 -0.175 RESID 22 (K): N 120.130 120.130 119.095 1.035 RESID 22 (K): HA 4.103 4.103 4.030 0.073 RESID 22 (K): CA 56.350 56.350 57.042 -0.692 RESID 22 (K): CB 32.720 32.720 29.873 2.847 RESID 22 (K): H 7.992 7.992 8.639 -0.647 RESID 23 (W): N 120.070 120.070 119.341 0.729 RESID 23 (W): HA 4.554 4.554 4.441 0.113 RESID 23 (W): CA 57.760 57.760 57.796 -0.036 RESID 23 (W): CB 29.630 29.630 30.708 -1.078 RESID 23 (W): H 7.995 7.995 7.532 0.463 RESID 24 (C): N 118.950 118.950 117.853 1.097 RESID 24 (C): HA 4.460 4.460 3.285 1.175 RESID 24 (C): CA 57.300 57.300 57.823 -0.523 RESID 24 (C): CB 40.740 40.740 28.267 12.473 RESID 24 (C): H 8.268 8.268 7.530 0.738 RESID 25 (R): N 121.070 121.070 122.638 -1.568 RESID 25 (R): HA 4.164 4.164 3.667 0.497 RESID 25 (R): CA 56.310 56.310 58.147 -1.837 RESID 25 (R): CB 30.420 30.420 30.273 0.147 RESID 25 (R): H 8.165 8.165 8.086 0.079 RESID 26 (L): N 119.870 119.870 117.111 2.759 RESID 26 (L): HA 4.243 4.243 4.315 -0.072 RESID 26 (L): CA 55.950 55.950 52.802 3.148 RESID 26 (L): CB 42.520 42.520 42.689 -0.169 RESID 26 (L): H 7.833 7.833 7.159 0.674 RESID 27 (N): N 117.025 117.025 118.586 -1.561 RESID 27 (N): HA 4.481 4.481 4.631 -0.150 RESID 27 (N): CA 53.950 53.950 52.768 1.182 RESID 27 (N): CB 38.480 38.480 38.690 -0.209 RESID 27 (N): H 8.078 8.078 8.241 -0.163 RESID 28 (L): N 120.260 120.260 126.932 -6.672 RESID 28 (L): HA 4.362 4.362 4.300 0.062 RESID 28 (L): CA 55.130 55.130 54.688 0.442 RESID 28 (L): CB 42.620 42.620 42.950 -0.330 RESID 28 (L): H 7.976 7.976 8.290 -0.314 RESID 29 (G): N 108.780 108.780 107.345 1.435 RESID 29 (G): CA 44.943 44.943 44.702 0.241 RESID 29 (G): H 8.050 8.050 8.349 -0.299 RESID 30 (P): HA 4.369 4.369 4.168 0.201 RESID 30 (P): CA 64.070 64.070 64.226 -0.156 RESID 30 (P): CB 32.140 32.140 29.616 2.524 RESID 31 (A): N 122.230 122.230 120.107 2.123 RESID 31 (A): HA 4.174 4.174 4.307 -0.133 RESID 31 (A): CA 52.800 52.800 52.083 0.717 RESID 31 (A): CB 18.700 18.700 19.444 -0.744 RESID 31 (A): H 8.308 8.308 8.845 -0.537 RESID 32 (W): N 119.100 119.100 120.042 -0.942 RESID 32 (W): HA 4.562 4.562 4.838 -0.276 RESID 32 (W): CA 57.270 57.270 57.034 0.236 RESID 32 (W): CB 29.710 29.710 31.240 -1.530 RESID 32 (W): H 7.720 7.720 8.311 -0.591 RESID 33 (G): N 110.630 110.630 106.872 3.758 RESID 33 (G): CA 45.809 45.809 44.652 1.157 RESID 33 (G): H 8.105 8.105 8.365 -0.260 RESID 34 (G): N 107.760 107.760 109.834 -2.074 RESID 34 (G): CA 45.137 45.137 46.937 -1.800 RESID 34 (G): H 7.382 7.382 8.294 -0.912 RESID 35 (R): N 119.120 119.120 121.871 -2.751 RESID 35 (R): HA 4.470 4.470 4.442 0.028 RESID 35 (R): CA 55.930 55.930 55.596 0.334 RESID 35 (R): CB 31.500 31.500 29.635 1.865 RESID 35 (R): H 7.964 7.964 7.697 0.267 N HA C CA CB H RESID 3 (W): 3.289 -0.002 ----- 0.810 -0.957 0.344 RESID 4 (P): ----- 0.229 ----- 0.830 1.746 ----- RESID 5 (W): -4.481 -0.063 ----- 1.888 0.394 -0.165 RESID 6 (N): 0.344 0.111 ----- -0.269 0.223 -0.574 RESID 7 (R): -0.567 -0.060 ----- -0.423 2.141 -0.789 RESID 11 (K): 1.179 0.197 ----- 1.229 2.383 -0.117 RESID 21 (D): -3.273 -0.361 ----- 0.122 0.154 -0.175 RESID 22 (K): 1.035 0.073 ----- -0.692 2.847 -0.647 RESID 23 (W): 0.729 0.113 ----- -0.036 -1.078 0.463 RESID 24 (C): 1.097 1.175 ----- -0.523 12.473 0.738 RESID 25 (R): -1.568 0.497 ----- -1.837 0.147 0.079 RESID 26 (L): 2.759 -0.072 ----- 3.148 -0.169 0.674 RESID 27 (N): -1.561 -0.150 ----- 1.182 -0.209 -0.163 RESID 28 (L): -6.672 0.062 ----- 0.442 -0.330 -0.314 RESID 29 (G): 1.435 ----- ----- 0.241 ----- -0.299 RESID 30 (P): ----- 0.201 ----- -0.156 2.524 ----- RESID 31 (A): 2.123 -0.133 ----- 0.717 -0.744 -0.537 RESID 32 (W): -0.942 -0.276 ----- 0.236 -1.530 -0.591 RESID 33 (G): 3.758 ----- ----- 1.157 ----- -0.260 RESID 34 (G): -2.074 ----- ----- -1.800 ----- -0.912 RESID 35 (R): -2.751 0.028 ----- 0.334 1.865 0.267 DATA CS_STAT_INFO N RMS: 2.691 ppm Count: 20 Average Difference: 0.164 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 25 Average Difference: -0.125 +/- 0.303 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: 1.158 ppm Count: 22 Average Difference: -0.238 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 3.230 ppm Count: 19 Average Difference: -1.280 +/- 3.047 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 20 Average Difference: 0.158 +/- 0.467 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 116.621 6.559 RESID 2 (E): HA 4.259 4.259 4.100 0.159 RESID 2 (E): CA 55.790 55.790 57.541 -1.752 RESID 2 (E): CB 30.930 30.930 28.053 2.877 RESID 2 (E): H 8.088 8.088 8.434 -0.346 RESID 3 (W): N 123.710 123.710 116.870 6.840 RESID 3 (W): HA 4.614 4.614 4.447 0.167 RESID 3 (W): CA 54.910 54.910 56.731 -1.821 RESID 3 (W): CB 28.800 28.800 28.419 0.381 RESID 3 (W): H 8.143 8.143 7.796 0.347 RESID 4 (P): HA 4.290 4.290 4.392 -0.102 RESID 4 (P): CA 64.170 64.170 63.469 0.701 RESID 4 (P): CB 31.780 31.780 31.167 0.613 RESID 5 (W): N 117.357 117.357 125.965 -8.608 RESID 5 (W): HA 4.624 4.624 4.724 -0.100 RESID 5 (W): CA 57.520 57.520 57.059 0.461 RESID 5 (W): CB 28.480 28.480 29.535 -1.055 RESID 5 (W): H 7.371 7.371 7.916 -0.545 RESID 6 (N): N 119.590 119.590 120.734 -1.144 RESID 6 (N): HA 4.671 4.671 4.858 -0.187 RESID 6 (N): CA 53.140 53.140 53.612 -0.472 RESID 6 (N): CB 38.510 38.510 37.563 0.946 RESID 6 (N): H 7.959 7.959 8.747 -0.788 RESID 7 (R): N 120.540 120.540 120.267 0.273 RESID 7 (R): HA 4.246 4.246 4.322 -0.076 RESID 7 (R): CA 55.920 55.920 55.880 0.040 RESID 7 (R): CB 31.480 31.480 31.102 0.378 RESID 7 (R): H 7.806 7.806 7.793 0.013 RESID 11 (K): N 123.510 123.510 120.426 3.084 RESID 11 (K): HA 4.276 4.276 4.472 -0.196 RESID 11 (K): CA 56.160 56.160 55.223 0.937 RESID 11 (K): CB 33.360 33.360 34.124 -0.764 RESID 11 (K): H 8.171 8.171 8.202 -0.031 RESID 21 (D): N 119.900 119.900 122.187 -2.287 RESID 21 (D): HA 4.497 4.497 4.594 -0.097 RESID 21 (D): CA 54.300 54.300 54.400 -0.100 RESID 21 (D): CB 41.330 41.330 42.280 -0.950 RESID 21 (D): H 8.047 8.047 8.057 -0.010 RESID 22 (K): N 120.130 120.130 121.822 -1.692 RESID 22 (K): HA 4.103 4.103 4.168 -0.065 RESID 22 (K): CA 56.350 56.350 57.275 -0.925 RESID 22 (K): CB 32.720 32.720 31.215 1.505 RESID 22 (K): H 7.992 7.992 8.429 -0.437 RESID 23 (W): N 120.070 120.070 122.176 -2.106 RESID 23 (W): HA 4.554 4.554 4.492 0.062 RESID 23 (W): CA 57.760 57.760 57.056 0.704 RESID 23 (W): CB 29.630 29.630 30.370 -0.740 RESID 23 (W): H 7.995 7.995 8.940 -0.945 RESID 24 (C): N 118.950 118.950 116.091 2.859 RESID 24 (C): HA 4.460 4.460 1.369 3.091 RESID 24 (C): CA 57.300 57.300 57.542 -0.242 RESID 24 (C): CB 40.740 40.740 26.834 13.906 RESID 24 (C): H 8.268 8.268 7.038 1.230 RESID 25 (R): N 121.070 121.070 123.539 -2.469 RESID 25 (R): HA 4.164 4.164 4.182 -0.018 RESID 25 (R): CA 56.310 56.310 58.067 -1.757 RESID 25 (R): CB 30.420 30.420 29.679 0.741 RESID 25 (R): H 8.165 8.165 8.533 -0.368 RESID 26 (L): N 119.870 119.870 119.454 0.416 RESID 26 (L): HA 4.243 4.243 4.213 0.030 RESID 26 (L): CA 55.950 55.950 54.839 1.111 RESID 26 (L): CB 42.520 42.520 41.913 0.607 RESID 26 (L): H 7.833 7.833 7.291 0.542 RESID 27 (N): N 117.025 117.025 119.793 -2.768 RESID 27 (N): HA 4.481 4.481 4.585 -0.104 RESID 27 (N): CA 53.950 53.950 53.934 0.017 RESID 27 (N): CB 38.480 38.480 36.859 1.621 RESID 27 (N): H 8.078 8.078 8.586 -0.508 RESID 28 (L): N 120.260 120.260 121.158 -0.898 RESID 28 (L): HA 4.362 4.362 4.896 -0.534 RESID 28 (L): CA 55.130 55.130 54.717 0.413 RESID 28 (L): CB 42.620 42.620 44.400 -1.780 RESID 28 (L): H 7.976 7.976 8.465 -0.489 RESID 29 (G): N 108.780 108.780 105.830 2.950 RESID 29 (G): CA 44.943 44.943 45.440 -0.497 RESID 29 (G): H 8.050 8.050 8.422 -0.372 RESID 30 (P): HA 4.369 4.369 4.203 0.166 RESID 30 (P): CA 64.070 64.070 64.266 -0.196 RESID 30 (P): CB 32.140 32.140 29.595 2.545 RESID 31 (A): N 122.230 122.230 120.838 1.392 RESID 31 (A): HA 4.174 4.174 4.361 -0.187 RESID 31 (A): CA 52.800 52.800 52.215 0.585 RESID 31 (A): CB 18.700 18.700 19.755 -1.054 RESID 31 (A): H 8.308 8.308 8.804 -0.496 RESID 32 (W): N 119.100 119.100 120.268 -1.168 RESID 32 (W): HA 4.562 4.562 4.835 -0.273 RESID 32 (W): CA 57.270 57.270 57.048 0.222 RESID 32 (W): CB 29.710 29.710 31.866 -2.156 RESID 32 (W): H 7.720 7.720 8.213 -0.493 RESID 33 (G): N 110.630 110.630 108.224 2.406 RESID 33 (G): CA 45.809 45.809 44.859 0.950 RESID 33 (G): H 8.105 8.105 8.662 -0.557 RESID 34 (G): N 107.760 107.760 112.511 -4.751 RESID 34 (G): CA 45.137 45.137 44.901 0.235 RESID 34 (G): H 7.382 7.382 8.547 -1.165 RESID 35 (R): N 119.120 119.120 119.386 -0.266 RESID 35 (R): HA 4.470 4.470 4.792 -0.322 RESID 35 (R): CA 55.930 55.930 55.205 0.725 RESID 35 (R): CB 31.500 31.500 33.460 -1.960 RESID 35 (R): H 7.964 7.964 7.991 -0.027 N HA C CA CB H RESID 3 (W): 6.840 0.167 ----- -1.821 0.381 0.347 RESID 4 (P): ----- -0.102 ----- 0.701 0.613 ----- RESID 5 (W): -8.608 -0.100 ----- 0.461 -1.055 -0.545 RESID 6 (N): -1.144 -0.187 ----- -0.472 0.946 -0.788 RESID 7 (R): 0.273 -0.076 ----- 0.040 0.378 0.013 RESID 11 (K): 3.084 -0.196 ----- 0.937 -0.764 -0.031 RESID 21 (D): -2.287 -0.097 ----- -0.100 -0.950 -0.010 RESID 22 (K): -1.692 -0.065 ----- -0.925 1.505 -0.437 RESID 23 (W): -2.106 0.062 ----- 0.704 -0.740 -0.945 RESID 24 (C): 2.859 3.091 ----- -0.242 13.906 1.230 RESID 25 (R): -2.469 -0.018 ----- -1.757 0.741 -0.368 RESID 26 (L): 0.416 0.030 ----- 1.111 0.607 0.542 RESID 27 (N): -2.768 -0.104 ----- 0.017 1.621 -0.508 RESID 28 (L): -0.898 -0.534 ----- 0.413 -1.780 -0.489 RESID 29 (G): 2.950 ----- ----- -0.497 ----- -0.372 RESID 30 (P): ----- 0.166 ----- -0.196 2.545 ----- RESID 31 (A): 1.392 -0.187 ----- 0.585 -1.054 -0.496 RESID 32 (W): -1.168 -0.273 ----- 0.222 -2.156 -0.493 RESID 33 (G): 2.406 ----- ----- 0.950 ----- -0.557 RESID 34 (G): -4.751 ----- ----- 0.235 ----- -1.165 RESID 35 (R): -0.266 -0.322 ----- 0.725 -1.960 -0.027 DATA CS_STAT_INFO N RMS: 3.540 ppm Count: 20 Average Difference: 0.069 +/- 3.632 ppm DATA CS_STAT_INFO HA RMS: 0.645 ppm Count: 25 Average Difference: -0.080 +/- 0.653 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 22 Average Difference: 0.030 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 3.490 ppm Count: 19 Average Difference: -0.824 +/- 3.484 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 20 Average Difference: 0.272 +/- 0.538 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.180 123.180 121.533 1.647 RESID 2 (E): HA 4.259 4.259 4.827 -0.568 RESID 2 (E): CA 55.790 55.790 56.207 -0.417 RESID 2 (E): CB 30.930 30.930 30.738 0.192 RESID 2 (E): H 8.088 8.088 8.790 -0.702 RESID 3 (W): N 123.710 123.710 121.376 2.334 RESID 3 (W): HA 4.614 4.614 4.800 -0.186 RESID 3 (W): CA 54.910 54.910 53.467 1.443 RESID 3 (W): CB 28.800 28.800 28.442 0.358 RESID 3 (W): H 8.143 8.143 8.326 -0.183 RESID 4 (P): HA 4.290 4.290 3.973 0.317 RESID 4 (P): CA 64.170 64.170 63.444 0.726 RESID 4 (P): CB 31.780 31.780 29.855 1.925 RESID 5 (W): N 117.357 117.357 121.824 -4.467 RESID 5 (W): HA 4.624 4.624 4.688 -0.064 RESID 5 (W): CA 57.520 57.520 57.347 0.173 RESID 5 (W): CB 28.480 28.480 28.628 -0.148 RESID 5 (W): H 7.371 7.371 7.845 -0.474 RESID 6 (N): N 119.590 119.590 119.686 -0.096 RESID 6 (N): HA 4.671 4.671 4.647 0.024 RESID 6 (N): CA 53.140 53.140 53.878 -0.738 RESID 6 (N): CB 38.510 38.510 38.718 -0.208 RESID 6 (N): H 7.959 7.959 8.151 -0.192 RESID 7 (R): N 120.540 120.540 121.307 -0.767 RESID 7 (R): HA 4.246 4.246 4.588 -0.342 RESID 7 (R): CA 55.920 55.920 55.860 0.060 RESID 7 (R): CB 31.480 31.480 30.845 0.635 RESID 7 (R): H 7.806 7.806 8.044 -0.238 RESID 11 (K): N 123.510 123.510 123.012 0.498 RESID 11 (K): HA 4.276 4.276 3.908 0.368 RESID 11 (K): CA 56.160 56.160 56.142 0.018 RESID 11 (K): CB 33.360 33.360 32.029 1.331 RESID 11 (K): H 8.171 8.171 8.223 -0.052 RESID 21 (D): N 119.900 119.900 124.479 -4.579 RESID 21 (D): HA 4.497 4.497 4.772 -0.275 RESID 21 (D): CA 54.300 54.300 54.266 0.034 RESID 21 (D): CB 41.330 41.330 40.483 0.847 RESID 21 (D): H 8.047 8.047 8.352 -0.305 RESID 22 (K): N 120.130 120.130 120.338 -0.208 RESID 22 (K): HA 4.103 4.103 3.939 0.164 RESID 22 (K): CA 56.350 56.350 57.086 -0.736 RESID 22 (K): CB 32.720 32.720 31.179 1.541 RESID 22 (K): H 7.992 7.992 8.473 -0.481 RESID 23 (W): N 120.070 120.070 118.249 1.821 RESID 23 (W): HA 4.554 4.554 4.384 0.170 RESID 23 (W): CA 57.760 57.760 56.455 1.305 RESID 23 (W): CB 29.630 29.630 29.392 0.238 RESID 23 (W): H 7.995 7.995 7.695 0.300 RESID 24 (C): N 118.950 118.950 114.915 4.035 RESID 24 (C): HA 4.460 4.460 3.197 1.263 RESID 24 (C): CA 57.300 57.300 57.953 -0.653 RESID 24 (C): CB 40.740 40.740 24.721 16.019 RESID 24 (C): H 8.268 8.268 7.216 1.052 RESID 25 (R): N 121.070 121.070 120.456 0.614 RESID 25 (R): HA 4.164 4.164 4.326 -0.162 RESID 25 (R): CA 56.310 56.310 57.070 -0.760 RESID 25 (R): CB 30.420 30.420 30.742 -0.323 RESID 25 (R): H 8.165 8.165 8.226 -0.061 RESID 26 (L): N 119.870 119.870 120.251 -0.381 RESID 26 (L): HA 4.243 4.243 4.647 -0.404 RESID 26 (L): CA 55.950 55.950 53.881 2.069 RESID 26 (L): CB 42.520 42.520 42.975 -0.455 RESID 26 (L): H 7.833 7.833 7.405 0.428 RESID 27 (N): N 117.025 117.025 119.247 -2.222 RESID 27 (N): HA 4.481 4.481 4.925 -0.444 RESID 27 (N): CA 53.950 53.950 53.309 0.641 RESID 27 (N): CB 38.480 38.480 36.768 1.712 RESID 27 (N): H 8.078 8.078 8.436 -0.358 RESID 28 (L): N 120.260 120.260 120.773 -0.513 RESID 28 (L): HA 4.362 4.362 3.759 0.603 RESID 28 (L): CA 55.130 55.130 55.717 -0.587 RESID 28 (L): CB 42.620 42.620 41.422 1.198 RESID 28 (L): H 7.976 7.976 7.900 0.076 RESID 29 (G): N 108.780 108.780 104.290 4.490 RESID 29 (G): CA 44.943 44.943 45.000 -0.057 RESID 29 (G): H 8.050 8.050 7.462 0.588 RESID 30 (P): HA 4.369 4.369 4.334 0.035 RESID 30 (P): CA 64.070 64.070 63.941 0.129 RESID 30 (P): CB 32.140 32.140 31.420 0.720 RESID 31 (A): N 122.230 122.230 121.929 0.301 RESID 31 (A): HA 4.174 4.174 4.717 -0.543 RESID 31 (A): CA 52.800 52.800 51.449 1.351 RESID 31 (A): CB 18.700 18.700 18.770 -0.070 RESID 31 (A): H 8.308 8.308 7.788 0.520 RESID 32 (W): N 119.100 119.100 121.791 -2.691 RESID 32 (W): HA 4.562 4.562 4.958 -0.396 RESID 32 (W): CA 57.270 57.270 57.144 0.126 RESID 32 (W): CB 29.710 29.710 30.604 -0.894 RESID 32 (W): H 7.720 7.720 8.040 -0.320 RESID 33 (G): N 110.630 110.630 108.118 2.512 RESID 33 (G): CA 45.809 45.809 45.504 0.305 RESID 33 (G): H 8.105 8.105 8.645 -0.540 RESID 34 (G): N 107.760 107.760 109.385 -1.625 RESID 34 (G): CA 45.137 45.137 45.020 0.117 RESID 34 (G): H 7.382 7.382 8.540 -1.158 RESID 35 (R): N 119.120 119.120 122.819 -3.699 RESID 35 (R): HA 4.470 4.470 4.641 -0.171 RESID 35 (R): CA 55.930 55.930 55.371 0.559 RESID 35 (R): CB 31.500 31.500 27.811 3.689 RESID 35 (R): H 7.964 7.964 8.381 -0.417 N HA C CA CB H RESID 3 (W): 2.334 -0.186 ----- 1.443 0.358 -0.183 RESID 4 (P): ----- 0.317 ----- 0.726 1.925 ----- RESID 5 (W): -4.467 -0.064 ----- 0.173 -0.148 -0.474 RESID 6 (N): -0.096 0.024 ----- -0.738 -0.208 -0.192 RESID 7 (R): -0.767 -0.342 ----- 0.060 0.635 -0.238 RESID 11 (K): 0.498 0.368 ----- 0.018 1.331 -0.052 RESID 21 (D): -4.579 -0.275 ----- 0.034 0.847 -0.305 RESID 22 (K): -0.208 0.164 ----- -0.736 1.541 -0.481 RESID 23 (W): 1.821 0.170 ----- 1.305 0.238 0.300 RESID 24 (C): 4.035 1.263 ----- -0.653 16.019 1.052 RESID 25 (R): 0.614 -0.162 ----- -0.760 -0.323 -0.061 RESID 26 (L): -0.381 -0.404 ----- 2.069 -0.455 0.428 RESID 27 (N): -2.222 -0.444 ----- 0.641 1.712 -0.358 RESID 28 (L): -0.513 0.603 ----- -0.587 1.198 0.076 RESID 29 (G): 4.490 ----- ----- -0.057 ----- 0.588 RESID 30 (P): ----- 0.035 ----- 0.129 0.720 ----- RESID 31 (A): 0.301 -0.543 ----- 1.351 -0.070 0.520 RESID 32 (W): -2.691 -0.396 ----- 0.126 -0.894 -0.320 RESID 33 (G): 2.512 ----- ----- 0.305 ----- -0.540 RESID 34 (G): -1.625 ----- ----- 0.117 ----- -1.158 RESID 35 (R): -3.699 -0.171 ----- 0.559 3.689 -0.417 DATA CS_STAT_INFO N RMS: 2.504 ppm Count: 20 Average Difference: 0.150 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 25 Average Difference: 0.094 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.796 ppm Count: 22 Average Difference: -0.232 +/- 0.779 ppm DATA CS_STAT_INFO CB RMS: 3.876 ppm Count: 19 Average Difference: -1.490 +/- 3.676 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 20 Average Difference: 0.126 +/- 0.508 ppm