For BMRB entry 25865: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.251 45.251 46.083 -0.832 RESID 6 (L): N 121.542 121.542 123.500 -1.958 RESID 6 (L): HA 4.563 4.563 4.652 -0.089 RESID 6 (L): CA 52.284 52.284 52.636 -0.352 RESID 6 (L): CB 42.398 42.398 43.273 -0.875 RESID 6 (L): H 7.983 7.983 8.038 -0.055 RESID 7 (P): HA 4.758 4.758 4.419 0.339 RESID 7 (P): CA 61.200 61.200 61.318 -0.118 RESID 7 (P): CB 29.700 29.700 30.710 -1.010 RESID 8 (P): HA 4.472 4.472 4.228 0.244 RESID 8 (P): CA 64.042 64.042 64.195 -0.153 RESID 8 (P): CB 31.788 31.788 30.962 0.826 RESID 9 (G): N 113.830 113.830 111.225 2.605 RESID 9 (G): CA 45.830 45.830 45.013 0.817 RESID 9 (G): H 9.018 9.018 8.219 0.799 RESID 10 (W): N 118.923 118.923 120.910 -1.987 RESID 10 (W): HA 6.000 6.000 5.672 0.328 RESID 10 (W): CA 56.292 56.292 55.425 0.867 RESID 10 (W): CB 32.169 32.169 30.668 1.501 RESID 10 (W): H 7.694 7.694 7.923 -0.229 RESID 11 (E): N 121.415 121.415 124.286 -2.871 RESID 11 (E): HA 4.758 4.758 4.715 0.043 RESID 11 (E): CA 55.098 55.098 55.224 -0.126 RESID 11 (E): CB 35.184 35.184 32.765 2.419 RESID 11 (E): H 9.367 9.367 8.556 0.811 RESID 12 (E): N 126.940 126.940 127.173 -0.233 RESID 12 (E): HA 4.665 4.665 4.551 0.114 RESID 12 (E): CA 54.945 54.945 55.486 -0.541 RESID 12 (E): CB 31.795 31.795 30.369 1.426 RESID 12 (E): H 8.873 8.873 8.790 0.083 RESID 13 (K): N 128.576 128.576 123.463 5.113 RESID 13 (K): HA 4.376 4.376 4.412 -0.036 RESID 13 (K): CA 54.167 54.167 54.239 -0.072 RESID 13 (K): CB 35.960 35.960 35.087 0.873 RESID 13 (K): H 8.418 8.418 8.153 0.265 RESID 14 (Q): N 116.724 116.724 120.081 -3.357 RESID 14 (Q): HA 5.366 5.366 4.836 0.530 RESID 14 (Q): CA 54.560 54.560 55.155 -0.595 RESID 14 (Q): CB 32.540 32.540 29.956 2.584 RESID 14 (Q): H 7.901 7.901 8.347 -0.446 RESID 15 (D): N 124.800 124.800 120.627 4.173 RESID 15 (D): HA 4.855 4.855 4.729 0.126 RESID 15 (D): CA 52.600 52.600 52.837 -0.237 RESID 15 (D): CB 40.903 40.903 42.036 -1.133 RESID 15 (D): H 9.127 9.127 8.437 0.690 RESID 16 (D): N 117.818 117.818 117.402 0.416 RESID 16 (D): HA 4.423 4.423 4.413 0.010 RESID 16 (D): CA 56.194 56.194 56.487 -0.293 RESID 16 (D): CB 39.800 39.800 40.877 -1.077 RESID 16 (D): H 8.524 8.524 8.385 0.139 RESID 17 (R): N 119.990 119.990 118.255 1.735 RESID 17 (R): HA 4.490 4.490 4.326 0.164 RESID 17 (R): CA 55.300 55.300 55.714 -0.414 RESID 17 (R): CB 30.600 30.600 30.209 0.391 RESID 17 (R): H 8.229 8.229 8.577 -0.348 RESID 18 (G): N 109.964 109.964 107.041 2.923 RESID 18 (G): CA 45.430 45.430 44.814 0.616 RESID 18 (G): H 8.140 8.140 7.653 0.487 RESID 19 (R): N 124.871 124.871 119.706 5.165 RESID 19 (R): HA 4.457 4.457 4.582 -0.125 RESID 19 (R): CA 56.063 56.063 54.320 1.743 RESID 19 (R): CB 31.027 31.027 31.694 -0.667 RESID 19 (R): H 8.825 8.825 8.737 0.088 RESID 20 (S): N 122.965 122.965 119.571 3.394 RESID 20 (S): HA 5.245 5.245 4.266 0.979 RESID 20 (S): CA 59.856 59.856 58.470 1.386 RESID 20 (S): CB 64.041 64.041 62.125 1.916 RESID 20 (S): H 8.854 8.854 8.453 0.401 RESID 21 (Y): N 120.834 120.834 123.225 -2.391 RESID 21 (Y): HA 4.680 4.680 4.722 -0.042 RESID 21 (Y): CA 55.689 55.689 55.248 0.441 RESID 21 (Y): CB 39.738 39.738 39.706 0.032 RESID 21 (Y): H 8.840 8.840 8.397 0.443 RESID 22 (Y): N 118.070 118.070 117.042 1.028 RESID 22 (Y): HA 5.199 5.199 5.655 -0.456 RESID 22 (Y): CA 57.585 57.585 56.355 1.230 RESID 22 (Y): CB 40.891 40.891 42.424 -1.533 RESID 22 (Y): H 9.009 9.009 8.621 0.388 RESID 23 (V): N 124.250 124.250 121.657 2.593 RESID 23 (V): HA 4.206 4.206 4.556 -0.350 RESID 23 (V): CA 61.003 61.003 59.471 1.532 RESID 23 (V): CB 34.173 34.173 34.844 -0.671 RESID 23 (V): H 9.292 9.292 8.557 0.735 RESID 24 (D): N 125.668 125.668 129.270 -3.602 RESID 24 (D): HA 3.701 3.701 4.467 -0.766 RESID 24 (D): CA 51.144 51.144 52.387 -1.243 RESID 24 (D): CB 39.002 39.002 42.148 -3.146 RESID 24 (D): H 8.200 8.200 8.655 -0.455 RESID 25 (H): N 124.047 124.047 125.663 -1.616 RESID 25 (H): HA 4.270 4.270 4.509 -0.239 RESID 25 (H): CA 58.737 58.737 57.741 0.996 RESID 25 (H): CB 30.261 30.261 29.897 0.364 RESID 25 (H): H 8.789 8.789 8.930 -0.141 RESID 26 (N): N 117.400 117.400 117.492 -0.092 RESID 26 (N): HA 4.440 4.440 4.657 -0.217 RESID 26 (N): CA 55.692 55.692 55.988 -0.296 RESID 26 (N): CB 38.236 38.236 39.178 -0.942 RESID 26 (N): H 8.300 8.300 8.685 -0.385 RESID 27 (S): N 111.903 111.903 114.003 -2.100 RESID 27 (S): HA 4.282 4.282 4.512 -0.230 RESID 27 (S): CA 57.983 57.983 59.086 -1.103 RESID 27 (S): CB 64.052 64.052 64.422 -0.370 RESID 27 (S): H 6.846 6.846 8.674 -1.828 RESID 28 (K): N 120.494 120.494 118.067 2.427 RESID 28 (K): HA 4.135 4.135 4.062 0.073 RESID 28 (K): CA 56.838 56.838 56.945 -0.107 RESID 28 (K): CB 28.368 28.368 30.224 -1.856 RESID 28 (K): H 7.710 7.710 7.846 -0.136 RESID 29 (T): N 110.416 110.416 113.712 -3.296 RESID 29 (T): HA 4.680 4.680 4.497 0.183 RESID 29 (T): CA 60.400 60.400 61.328 -0.927 RESID 29 (T): CB 72.000 72.000 71.259 0.741 RESID 29 (T): H 7.247 7.247 8.464 -1.217 RESID 30 (T): N 112.268 112.268 121.460 -9.192 RESID 30 (T): HA 5.457 5.457 4.560 0.897 RESID 30 (T): CA 59.600 59.600 62.873 -3.273 RESID 30 (T): CB 71.800 71.800 69.336 2.464 RESID 30 (T): H 8.117 8.117 8.436 -0.319 RESID 31 (T): N 115.637 115.637 122.052 -6.415 RESID 31 (T): HA 4.758 4.758 4.643 0.115 RESID 31 (T): CA 59.477 59.477 60.773 -1.296 RESID 31 (T): CB 69.375 69.375 70.633 -1.258 RESID 31 (T): H 9.118 9.118 8.822 0.296 RESID 32 (W): N 126.550 126.550 130.116 -3.566 RESID 32 (W): HA 5.180 5.180 4.942 0.238 RESID 32 (W): CA 58.400 58.400 56.638 1.762 RESID 32 (W): CB 31.404 31.404 29.311 2.092 RESID 32 (W): H 8.773 8.773 8.692 0.081 RESID 33 (S): N 117.395 117.395 122.388 -4.993 RESID 33 (S): HA 4.540 4.540 4.365 0.175 RESID 33 (S): CA 58.340 58.340 56.475 1.865 RESID 33 (S): CB 63.660 63.660 64.708 -1.048 RESID 33 (S): H 8.597 8.597 8.235 0.362 RESID 34 (K): N 130.255 130.255 124.336 5.919 RESID 34 (K): HA 2.720 2.720 4.579 -1.859 RESID 34 (K): CA 54.550 54.550 53.406 1.144 RESID 34 (K): CB 32.920 32.920 31.988 0.932 RESID 34 (K): H 8.356 8.356 8.211 0.145 RESID 35 (P): HA 4.046 4.046 4.167 -0.121 RESID 35 (P): CA 62.149 62.149 62.780 -0.631 RESID 35 (P): CB 31.402 31.402 31.924 -0.522 RESID 36 (T): N 114.635 114.635 116.127 -1.492 RESID 36 (T): HA 4.132 4.132 4.329 -0.197 RESID 36 (T): CA 61.022 61.022 61.614 -0.592 RESID 36 (T): CB 70.111 70.111 69.672 0.439 RESID 36 (T): H 7.920 7.920 8.097 -0.177 RESID 37 (M): N 123.471 123.471 121.564 1.907 RESID 37 (M): HA 4.380 4.380 4.567 -0.187 RESID 37 (M): CA 55.304 55.304 54.935 0.369 RESID 37 (M): CB 32.931 32.931 33.946 -1.015 RESID 37 (M): H 8.335 8.335 8.243 0.092 RESID 38 (E): N 123.085 123.085 124.423 -1.338 RESID 38 (E): HA 4.380 4.380 4.544 -0.164 RESID 38 (E): CA 55.676 55.676 56.330 -0.654 RESID 38 (E): CB 29.896 29.896 30.523 -0.627 RESID 38 (E): H 8.355 8.355 8.634 -0.279 N HA C CA CB H RESID 6 (L): -1.958 -0.089 ----- -0.352 -0.875 -0.055 RESID 7 (P): ----- 0.339 ----- -0.118 -1.010 ----- RESID 8 (P): ----- 0.244 ----- -0.153 0.826 ----- RESID 9 (G): 2.605 ----- ----- 0.817 ----- 0.799 RESID 10 (W): -1.987 0.328 ----- 0.867 1.501 -0.229 RESID 11 (E): -2.871 0.043 ----- -0.126 2.419 0.811 RESID 12 (E): -0.233 0.114 ----- -0.541 1.426 0.083 RESID 13 (K): 5.113 -0.036 ----- -0.072 0.873 0.265 RESID 14 (Q): -3.357 0.530 ----- -0.595 2.584 -0.446 RESID 15 (D): 4.173 0.126 ----- -0.237 -1.133 0.690 RESID 16 (D): 0.416 0.010 ----- -0.293 -1.077 0.139 RESID 17 (R): 1.735 0.164 ----- -0.414 0.391 -0.348 RESID 18 (G): 2.923 ----- ----- 0.616 ----- 0.487 RESID 19 (R): 5.165 -0.125 ----- 1.743 -0.667 0.088 RESID 20 (S): 3.394 0.979 ----- 1.386 1.916 0.401 RESID 21 (Y): -2.391 -0.042 ----- 0.441 0.032 0.443 RESID 22 (Y): 1.028 -0.456 ----- 1.230 -1.533 0.388 RESID 23 (V): 2.593 -0.350 ----- 1.532 -0.671 0.735 RESID 24 (D): -3.602 -0.766 ----- -1.243 -3.146 -0.455 RESID 25 (H): -1.616 -0.239 ----- 0.996 0.364 -0.141 RESID 26 (N): -0.092 -0.217 ----- -0.296 -0.942 -0.385 RESID 27 (S): -2.100 -0.230 ----- -1.103 -0.370 -1.828 RESID 28 (K): 2.427 0.073 ----- -0.107 -1.856 -0.136 RESID 29 (T): -3.296 0.183 ----- -0.927 0.741 -1.217 RESID 30 (T): -9.192 0.897 ----- -3.273 2.464 -0.319 RESID 31 (T): -6.415 0.115 ----- -1.296 -1.258 0.296 RESID 32 (W): -3.566 0.238 ----- 1.762 2.092 0.081 RESID 33 (S): -4.993 0.175 ----- 1.865 -1.048 0.362 RESID 34 (K): 5.919 -1.859 ----- 1.144 0.932 0.145 RESID 35 (P): ----- -0.121 ----- -0.631 -0.522 ----- RESID 36 (T): -1.492 -0.197 ----- -0.592 0.439 -0.177 RESID 37 (M): 1.907 -0.187 ----- 0.369 -1.015 0.092 RESID 38 (E): -1.338 -0.164 ----- -0.654 -0.627 -0.279 DATA CS_STAT_INFO N RMS: 3.577 ppm Count: 30 Average Difference: 0.370 +/- 3.619 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 31 Average Difference: 0.017 +/- 0.489 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: 1.070 ppm Count: 34 Average Difference: -0.027 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.397 ppm Count: 31 Average Difference: -0.040 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 30 Average Difference: -0.010 +/- 0.564 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.251 45.251 45.191 0.060 RESID 6 (L): N 121.542 121.542 119.051 2.491 RESID 6 (L): HA 4.563 4.563 4.802 -0.239 RESID 6 (L): CA 52.284 52.284 51.225 1.059 RESID 6 (L): CB 42.398 42.398 41.304 1.094 RESID 6 (L): H 7.983 7.983 7.614 0.369 RESID 7 (P): HA 4.758 4.758 4.418 0.340 RESID 7 (P): CA 61.200 61.200 61.371 -0.171 RESID 7 (P): CB 29.700 29.700 30.184 -0.484 RESID 8 (P): HA 4.472 4.472 4.266 0.206 RESID 8 (P): CA 64.042 64.042 64.167 -0.125 RESID 8 (P): CB 31.788 31.788 31.377 0.411 RESID 9 (G): N 113.830 113.830 111.243 2.587 RESID 9 (G): CA 45.830 45.830 44.958 0.872 RESID 9 (G): H 9.018 9.018 8.427 0.591 RESID 10 (W): N 118.923 118.923 121.647 -2.724 RESID 10 (W): HA 6.000 6.000 5.584 0.416 RESID 10 (W): CA 56.292 56.292 55.910 0.382 RESID 10 (W): CB 32.169 32.169 29.717 2.452 RESID 10 (W): H 7.694 7.694 8.049 -0.355 RESID 11 (E): N 121.415 121.415 124.267 -2.852 RESID 11 (E): HA 4.758 4.758 4.580 0.178 RESID 11 (E): CA 55.098 55.098 55.014 0.084 RESID 11 (E): CB 35.184 35.184 32.660 2.525 RESID 11 (E): H 9.367 9.367 8.595 0.772 RESID 12 (E): N 126.940 126.940 123.870 3.070 RESID 12 (E): HA 4.665 4.665 3.929 0.736 RESID 12 (E): CA 54.945 54.945 55.377 -0.432 RESID 12 (E): CB 31.795 31.795 29.540 2.255 RESID 12 (E): H 8.873 8.873 8.516 0.357 RESID 13 (K): N 128.576 128.576 124.656 3.920 RESID 13 (K): HA 4.376 4.376 4.457 -0.081 RESID 13 (K): CA 54.167 54.167 53.743 0.424 RESID 13 (K): CB 35.960 35.960 36.241 -0.281 RESID 13 (K): H 8.418 8.418 8.554 -0.136 RESID 14 (Q): N 116.724 116.724 118.198 -1.474 RESID 14 (Q): HA 5.366 5.366 5.251 0.115 RESID 14 (Q): CA 54.560 54.560 53.506 1.054 RESID 14 (Q): CB 32.540 32.540 31.507 1.033 RESID 14 (Q): H 7.901 7.901 8.092 -0.191 RESID 15 (D): N 124.800 124.800 120.839 3.961 RESID 15 (D): HA 4.855 4.855 5.010 -0.155 RESID 15 (D): CA 52.600 52.600 53.079 -0.479 RESID 15 (D): CB 40.903 40.903 41.859 -0.956 RESID 15 (D): H 9.127 9.127 8.420 0.707 RESID 16 (D): N 117.818 117.818 119.006 -1.188 RESID 16 (D): HA 4.423 4.423 4.432 -0.009 RESID 16 (D): CA 56.194 56.194 57.178 -0.984 RESID 16 (D): CB 39.800 39.800 40.638 -0.838 RESID 16 (D): H 8.524 8.524 8.860 -0.336 RESID 17 (R): N 119.990 119.990 116.646 3.344 RESID 17 (R): HA 4.490 4.490 4.454 0.036 RESID 17 (R): CA 55.300 55.300 55.933 -0.633 RESID 17 (R): CB 30.600 30.600 30.623 -0.023 RESID 17 (R): H 8.229 8.229 8.497 -0.268 RESID 18 (G): N 109.964 109.964 107.134 2.830 RESID 18 (G): CA 45.430 45.430 44.902 0.528 RESID 18 (G): H 8.140 8.140 7.995 0.145 RESID 19 (R): N 124.871 124.871 120.896 3.975 RESID 19 (R): HA 4.457 4.457 4.494 -0.037 RESID 19 (R): CA 56.063 56.063 54.390 1.673 RESID 19 (R): CB 31.027 31.027 31.016 0.011 RESID 19 (R): H 8.825 8.825 9.025 -0.200 RESID 20 (S): N 122.965 122.965 118.922 4.043 RESID 20 (S): HA 5.245 5.245 4.763 0.482 RESID 20 (S): CA 59.856 59.856 58.608 1.248 RESID 20 (S): CB 64.041 64.041 63.486 0.555 RESID 20 (S): H 8.854 8.854 8.675 0.179 RESID 21 (Y): N 120.834 120.834 124.558 -3.724 RESID 21 (Y): HA 4.680 4.680 5.503 -0.823 RESID 21 (Y): CA 55.689 55.689 55.204 0.485 RESID 21 (Y): CB 39.738 39.738 40.076 -0.338 RESID 21 (Y): H 8.840 8.840 8.573 0.267 RESID 22 (Y): N 118.070 118.070 117.400 0.670 RESID 22 (Y): HA 5.199 5.199 5.772 -0.573 RESID 22 (Y): CA 57.585 57.585 56.698 0.887 RESID 22 (Y): CB 40.891 40.891 42.017 -1.126 RESID 22 (Y): H 9.009 9.009 8.756 0.253 RESID 23 (V): N 124.250 124.250 123.166 1.084 RESID 23 (V): HA 4.206 4.206 4.651 -0.445 RESID 23 (V): CA 61.003 61.003 59.477 1.526 RESID 23 (V): CB 34.173 34.173 35.294 -1.121 RESID 23 (V): H 9.292 9.292 8.671 0.621 RESID 24 (D): N 125.668 125.668 129.396 -3.728 RESID 24 (D): HA 3.701 3.701 4.477 -0.776 RESID 24 (D): CA 51.144 51.144 53.011 -1.867 RESID 24 (D): CB 39.002 39.002 41.185 -2.183 RESID 24 (D): H 8.200 8.200 8.494 -0.294 RESID 25 (H): N 124.047 124.047 126.119 -2.072 RESID 25 (H): HA 4.270 4.270 4.452 -0.182 RESID 25 (H): CA 58.737 58.737 58.170 0.567 RESID 25 (H): CB 30.261 30.261 29.870 0.391 RESID 25 (H): H 8.789 8.789 8.835 -0.046 RESID 26 (N): N 117.400 117.400 116.598 0.802 RESID 26 (N): HA 4.440 4.440 4.681 -0.241 RESID 26 (N): CA 55.692 55.692 55.073 0.619 RESID 26 (N): CB 38.236 38.236 39.024 -0.788 RESID 26 (N): H 8.300 8.300 8.565 -0.265 RESID 27 (S): N 111.903 111.903 113.058 -1.155 RESID 27 (S): HA 4.282 4.282 4.587 -0.305 RESID 27 (S): CA 57.983 57.983 58.753 -0.770 RESID 27 (S): CB 64.052 64.052 65.043 -0.991 RESID 27 (S): H 6.846 6.846 8.780 -1.934 RESID 28 (K): N 120.494 120.494 119.869 0.625 RESID 28 (K): HA 4.135 4.135 3.937 0.198 RESID 28 (K): CA 56.838 56.838 57.124 -0.286 RESID 28 (K): CB 28.368 28.368 29.566 -1.198 RESID 28 (K): H 7.710 7.710 7.845 -0.135 RESID 29 (T): N 110.416 110.416 117.421 -7.005 RESID 29 (T): HA 4.680 4.680 4.417 0.263 RESID 29 (T): CA 60.400 60.400 61.241 -0.841 RESID 29 (T): CB 72.000 72.000 71.655 0.345 RESID 29 (T): H 7.247 7.247 8.044 -0.797 RESID 30 (T): N 112.268 112.268 121.937 -9.669 RESID 30 (T): HA 5.457 5.457 4.180 1.277 RESID 30 (T): CA 59.600 59.600 61.572 -1.972 RESID 30 (T): CB 71.800 71.800 68.912 2.888 RESID 30 (T): H 8.117 8.117 8.392 -0.275 RESID 31 (T): N 115.637 115.637 122.401 -6.764 RESID 31 (T): HA 4.758 4.758 4.625 0.133 RESID 31 (T): CA 59.477 59.477 60.456 -0.979 RESID 31 (T): CB 69.375 69.375 70.151 -0.776 RESID 31 (T): H 9.118 9.118 8.388 0.730 RESID 32 (W): N 126.550 126.550 123.159 3.391 RESID 32 (W): HA 5.180 5.180 4.730 0.450 RESID 32 (W): CA 58.400 58.400 56.945 1.455 RESID 32 (W): CB 31.404 31.404 29.126 2.278 RESID 32 (W): H 8.773 8.773 8.330 0.443 RESID 33 (S): N 117.395 117.395 115.088 2.307 RESID 33 (S): HA 4.540 4.540 4.691 -0.151 RESID 33 (S): CA 58.340 58.340 58.817 -0.477 RESID 33 (S): CB 63.660 63.660 63.961 -0.301 RESID 33 (S): H 8.597 8.597 8.679 -0.082 RESID 34 (K): N 130.255 130.255 120.196 10.059 RESID 34 (K): HA 2.720 2.720 3.916 -1.196 RESID 34 (K): CA 54.550 54.550 55.499 -0.949 RESID 34 (K): CB 32.920 32.920 31.313 1.607 RESID 34 (K): H 8.356 8.356 7.708 0.648 RESID 35 (P): HA 4.046 4.046 4.291 -0.245 RESID 35 (P): CA 62.149 62.149 63.895 -1.746 RESID 35 (P): CB 31.402 31.402 31.751 -0.349 RESID 36 (T): N 114.635 114.635 116.147 -1.512 RESID 36 (T): HA 4.132 4.132 4.223 -0.091 RESID 36 (T): CA 61.022 61.022 62.281 -1.259 RESID 36 (T): CB 70.111 70.111 69.566 0.545 RESID 36 (T): H 7.920 7.920 8.403 -0.483 RESID 37 (M): N 123.471 123.471 117.681 5.790 RESID 37 (M): HA 4.380 4.380 4.237 0.143 RESID 37 (M): CA 55.304 55.304 56.384 -1.080 RESID 37 (M): CB 32.931 32.931 32.482 0.449 RESID 37 (M): H 8.335 8.335 7.886 0.449 RESID 38 (E): N 123.085 123.085 122.243 0.842 RESID 38 (E): HA 4.380 4.380 4.698 -0.318 RESID 38 (E): CA 55.676 55.676 56.482 -0.806 RESID 38 (E): CB 29.896 29.896 29.771 0.125 RESID 38 (E): H 8.355 8.355 8.310 0.045 N HA C CA CB H RESID 6 (L): 2.491 -0.239 ----- 1.059 1.094 0.369 RESID 7 (P): ----- 0.340 ----- -0.171 -0.484 ----- RESID 8 (P): ----- 0.206 ----- -0.125 0.411 ----- RESID 9 (G): 2.587 ----- ----- 0.872 ----- 0.591 RESID 10 (W): -2.724 0.416 ----- 0.382 2.452 -0.355 RESID 11 (E): -2.852 0.178 ----- 0.084 2.525 0.772 RESID 12 (E): 3.070 0.736 ----- -0.432 2.255 0.357 RESID 13 (K): 3.920 -0.081 ----- 0.424 -0.281 -0.136 RESID 14 (Q): -1.474 0.115 ----- 1.054 1.033 -0.191 RESID 15 (D): 3.961 -0.155 ----- -0.479 -0.956 0.707 RESID 16 (D): -1.188 -0.009 ----- -0.984 -0.838 -0.336 RESID 17 (R): 3.344 0.036 ----- -0.633 -0.023 -0.268 RESID 18 (G): 2.830 ----- ----- 0.528 ----- 0.145 RESID 19 (R): 3.975 -0.037 ----- 1.673 0.011 -0.200 RESID 20 (S): 4.043 0.482 ----- 1.248 0.555 0.179 RESID 21 (Y): -3.724 -0.823 ----- 0.485 -0.338 0.267 RESID 22 (Y): 0.670 -0.573 ----- 0.887 -1.126 0.253 RESID 23 (V): 1.084 -0.445 ----- 1.526 -1.121 0.621 RESID 24 (D): -3.728 -0.776 ----- -1.867 -2.183 -0.294 RESID 25 (H): -2.072 -0.182 ----- 0.567 0.391 -0.046 RESID 26 (N): 0.802 -0.241 ----- 0.619 -0.788 -0.265 RESID 27 (S): -1.155 -0.305 ----- -0.770 -0.991 -1.934 RESID 28 (K): 0.625 0.198 ----- -0.286 -1.198 -0.135 RESID 29 (T): -7.005 0.263 ----- -0.841 0.345 -0.797 RESID 30 (T): -9.669 1.277 ----- -1.972 2.888 -0.275 RESID 31 (T): -6.764 0.133 ----- -0.979 -0.776 0.730 RESID 32 (W): 3.391 0.450 ----- 1.455 2.278 0.443 RESID 33 (S): 2.307 -0.151 ----- -0.477 -0.301 -0.082 RESID 34 (K): 10.059 -1.196 ----- -0.949 1.607 0.648 RESID 35 (P): ----- -0.245 ----- -1.746 -0.349 ----- RESID 36 (T): -1.512 -0.091 ----- -1.259 0.545 -0.483 RESID 37 (M): 5.790 0.143 ----- -1.080 0.449 0.449 RESID 38 (E): 0.842 -0.318 ----- -0.806 0.125 0.045 DATA CS_STAT_INFO N RMS: 4.094 ppm Count: 30 Average Difference: -0.397 +/- 4.144 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 31 Average Difference: 0.029 +/- 0.476 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: 0.989 ppm Count: 34 Average Difference: 0.086 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 31 Average Difference: -0.233 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 30 Average Difference: -0.026 +/- 0.554 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.251 45.251 44.852 0.399 RESID 6 (L): N 121.542 121.542 121.760 -0.218 RESID 6 (L): HA 4.563 4.563 4.528 0.035 RESID 6 (L): CA 52.284 52.284 52.791 -0.507 RESID 6 (L): CB 42.398 42.398 41.178 1.220 RESID 6 (L): H 7.983 7.983 8.171 -0.188 RESID 7 (P): HA 4.758 4.758 4.436 0.322 RESID 7 (P): CA 61.200 61.200 61.505 -0.305 RESID 7 (P): CB 29.700 29.700 30.730 -1.030 RESID 8 (P): HA 4.472 4.472 4.332 0.140 RESID 8 (P): CA 64.042 64.042 64.278 -0.236 RESID 8 (P): CB 31.788 31.788 31.620 0.168 RESID 9 (G): N 113.830 113.830 111.194 2.636 RESID 9 (G): CA 45.830 45.830 45.013 0.817 RESID 9 (G): H 9.018 9.018 8.515 0.503 RESID 10 (W): N 118.923 118.923 120.822 -1.899 RESID 10 (W): HA 6.000 6.000 5.496 0.504 RESID 10 (W): CA 56.292 56.292 55.429 0.863 RESID 10 (W): CB 32.169 32.169 30.665 1.504 RESID 10 (W): H 7.694 7.694 8.032 -0.338 RESID 11 (E): N 121.415 121.415 122.336 -0.921 RESID 11 (E): HA 4.758 4.758 4.755 0.003 RESID 11 (E): CA 55.098 55.098 54.402 0.696 RESID 11 (E): CB 35.184 35.184 33.387 1.797 RESID 11 (E): H 9.367 9.367 8.672 0.695 RESID 12 (E): N 126.940 126.940 125.004 1.936 RESID 12 (E): HA 4.665 4.665 4.719 -0.054 RESID 12 (E): CA 54.945 54.945 54.669 0.276 RESID 12 (E): CB 31.795 31.795 30.609 1.186 RESID 12 (E): H 8.873 8.873 8.678 0.195 RESID 13 (K): N 128.576 128.576 124.596 3.980 RESID 13 (K): HA 4.376 4.376 4.450 -0.074 RESID 13 (K): CA 54.167 54.167 54.617 -0.450 RESID 13 (K): CB 35.960 35.960 35.247 0.713 RESID 13 (K): H 8.418 8.418 8.321 0.097 RESID 14 (Q): N 116.724 116.724 119.615 -2.891 RESID 14 (Q): HA 5.366 5.366 4.539 0.827 RESID 14 (Q): CA 54.560 54.560 54.729 -0.169 RESID 14 (Q): CB 32.540 32.540 30.464 2.076 RESID 14 (Q): H 7.901 7.901 8.347 -0.446 RESID 15 (D): N 124.800 124.800 119.983 4.817 RESID 15 (D): HA 4.855 4.855 4.822 0.033 RESID 15 (D): CA 52.600 52.600 53.458 -0.858 RESID 15 (D): CB 40.903 40.903 41.681 -0.778 RESID 15 (D): H 9.127 9.127 8.254 0.873 RESID 16 (D): N 117.818 117.818 117.181 0.637 RESID 16 (D): HA 4.423 4.423 4.455 -0.032 RESID 16 (D): CA 56.194 56.194 56.221 -0.028 RESID 16 (D): CB 39.800 39.800 40.858 -1.058 RESID 16 (D): H 8.524 8.524 8.553 -0.029 RESID 17 (R): N 119.990 119.990 117.059 2.931 RESID 17 (R): HA 4.490 4.490 4.393 0.097 RESID 17 (R): CA 55.300 55.300 56.673 -1.373 RESID 17 (R): CB 30.600 30.600 31.527 -0.927 RESID 17 (R): H 8.229 8.229 7.945 0.284 RESID 18 (G): N 109.964 109.964 105.251 4.713 RESID 18 (G): CA 45.430 45.430 44.683 0.747 RESID 18 (G): H 8.140 8.140 8.906 -0.766 RESID 19 (R): N 124.871 124.871 122.717 2.154 RESID 19 (R): HA 4.457 4.457 4.399 0.058 RESID 19 (R): CA 56.063 56.063 55.840 0.223 RESID 19 (R): CB 31.027 31.027 30.504 0.523 RESID 19 (R): H 8.825 8.825 9.353 -0.528 RESID 20 (S): N 122.965 122.965 123.108 -0.143 RESID 20 (S): HA 5.245 5.245 4.150 1.095 RESID 20 (S): CA 59.856 59.856 59.082 0.774 RESID 20 (S): CB 64.041 64.041 62.926 1.115 RESID 20 (S): H 8.854 8.854 8.793 0.061 RESID 21 (Y): N 120.834 120.834 123.011 -2.177 RESID 21 (Y): HA 4.680 4.680 3.971 0.709 RESID 21 (Y): CA 55.689 55.689 54.869 0.820 RESID 21 (Y): CB 39.738 39.738 39.130 0.608 RESID 21 (Y): H 8.840 8.840 8.131 0.709 RESID 22 (Y): N 118.070 118.070 117.080 0.990 RESID 22 (Y): HA 5.199 5.199 5.589 -0.390 RESID 22 (Y): CA 57.585 57.585 56.232 1.353 RESID 22 (Y): CB 40.891 40.891 40.969 -0.079 RESID 22 (Y): H 9.009 9.009 7.982 1.027 RESID 23 (V): N 124.250 124.250 122.105 2.145 RESID 23 (V): HA 4.206 4.206 4.133 0.073 RESID 23 (V): CA 61.003 61.003 59.826 1.177 RESID 23 (V): CB 34.173 34.173 34.298 -0.125 RESID 23 (V): H 9.292 9.292 8.748 0.544 RESID 24 (D): N 125.668 125.668 129.946 -4.278 RESID 24 (D): HA 3.701 3.701 4.701 -1.000 RESID 24 (D): CA 51.144 51.144 51.962 -0.817 RESID 24 (D): CB 39.002 39.002 41.775 -2.773 RESID 24 (D): H 8.200 8.200 8.185 0.015 RESID 25 (H): N 124.047 124.047 125.811 -1.764 RESID 25 (H): HA 4.270 4.270 4.310 -0.040 RESID 25 (H): CA 58.737 58.737 59.090 -0.353 RESID 25 (H): CB 30.261 30.261 30.079 0.182 RESID 25 (H): H 8.789 8.789 9.137 -0.348 RESID 26 (N): N 117.400 117.400 117.472 -0.072 RESID 26 (N): HA 4.440 4.440 4.625 -0.185 RESID 26 (N): CA 55.692 55.692 56.212 -0.520 RESID 26 (N): CB 38.236 38.236 39.139 -0.903 RESID 26 (N): H 8.300 8.300 8.959 -0.659 RESID 27 (S): N 111.903 111.903 113.937 -2.034 RESID 27 (S): HA 4.282 4.282 4.641 -0.358 RESID 27 (S): CA 57.983 57.983 57.930 0.053 RESID 27 (S): CB 64.052 64.052 63.716 0.336 RESID 27 (S): H 6.846 6.846 7.992 -1.146 RESID 28 (K): N 120.494 120.494 119.457 1.037 RESID 28 (K): HA 4.135 4.135 4.007 0.128 RESID 28 (K): CA 56.838 56.838 57.401 -0.563 RESID 28 (K): CB 28.368 28.368 30.200 -1.832 RESID 28 (K): H 7.710 7.710 7.736 -0.026 RESID 29 (T): N 110.416 110.416 114.352 -3.936 RESID 29 (T): HA 4.680 4.680 4.527 0.153 RESID 29 (T): CA 60.400 60.400 61.767 -1.367 RESID 29 (T): CB 72.000 72.000 71.373 0.627 RESID 29 (T): H 7.247 7.247 7.577 -0.330 RESID 30 (T): N 112.268 112.268 121.895 -9.627 RESID 30 (T): HA 5.457 5.457 4.637 0.820 RESID 30 (T): CA 59.600 59.600 60.613 -1.013 RESID 30 (T): CB 71.800 71.800 69.171 2.629 RESID 30 (T): H 8.117 8.117 8.519 -0.402 RESID 31 (T): N 115.637 115.637 122.372 -6.735 RESID 31 (T): HA 4.758 4.758 4.574 0.184 RESID 31 (T): CA 59.477 59.477 60.353 -0.876 RESID 31 (T): CB 69.375 69.375 71.160 -1.785 RESID 31 (T): H 9.118 9.118 7.976 1.142 RESID 32 (W): N 126.550 126.550 129.555 -3.005 RESID 32 (W): HA 5.180 5.180 4.770 0.410 RESID 32 (W): CA 58.400 58.400 57.714 0.686 RESID 32 (W): CB 31.404 31.404 29.368 2.036 RESID 32 (W): H 8.773 8.773 8.670 0.103 RESID 33 (S): N 117.395 117.395 121.732 -4.337 RESID 33 (S): HA 4.540 4.540 5.049 -0.509 RESID 33 (S): CA 58.340 58.340 57.166 1.174 RESID 33 (S): CB 63.660 63.660 66.098 -2.438 RESID 33 (S): H 8.597 8.597 8.153 0.444 RESID 34 (K): N 130.255 130.255 126.685 3.570 RESID 34 (K): HA 2.720 2.720 4.439 -1.719 RESID 34 (K): CA 54.550 54.550 53.099 1.450 RESID 34 (K): CB 32.920 32.920 32.236 0.684 RESID 34 (K): H 8.356 8.356 8.671 -0.315 RESID 35 (P): HA 4.046 4.046 4.307 -0.261 RESID 35 (P): CA 62.149 62.149 62.546 -0.397 RESID 35 (P): CB 31.402 31.402 31.547 -0.145 RESID 36 (T): N 114.635 114.635 114.597 0.038 RESID 36 (T): HA 4.132 4.132 3.952 0.180 RESID 36 (T): CA 61.022 61.022 62.614 -1.592 RESID 36 (T): CB 70.111 70.111 69.304 0.807 RESID 36 (T): H 7.920 7.920 8.132 -0.212 RESID 37 (M): N 123.471 123.471 119.425 4.046 RESID 37 (M): HA 4.380 4.380 4.190 0.190 RESID 37 (M): CA 55.304 55.304 56.475 -1.171 RESID 37 (M): CB 32.931 32.931 32.478 0.453 RESID 37 (M): H 8.335 8.335 8.341 -0.006 RESID 38 (E): N 123.085 123.085 119.605 3.480 RESID 38 (E): HA 4.380 4.380 4.593 -0.213 RESID 38 (E): CA 55.676 55.676 56.042 -0.366 RESID 38 (E): CB 29.896 29.896 30.662 -0.766 RESID 38 (E): H 8.355 8.355 8.434 -0.079 N HA C CA CB H RESID 6 (L): -0.218 0.035 ----- -0.507 1.220 -0.188 RESID 7 (P): ----- 0.322 ----- -0.305 -1.030 ----- RESID 8 (P): ----- 0.140 ----- -0.236 0.168 ----- RESID 9 (G): 2.636 ----- ----- 0.817 ----- 0.503 RESID 10 (W): -1.899 0.504 ----- 0.863 1.504 -0.338 RESID 11 (E): -0.921 0.003 ----- 0.696 1.797 0.695 RESID 12 (E): 1.936 -0.054 ----- 0.276 1.186 0.195 RESID 13 (K): 3.980 -0.074 ----- -0.450 0.713 0.097 RESID 14 (Q): -2.891 0.827 ----- -0.169 2.076 -0.446 RESID 15 (D): 4.817 0.033 ----- -0.858 -0.778 0.873 RESID 16 (D): 0.637 -0.032 ----- -0.028 -1.058 -0.029 RESID 17 (R): 2.931 0.097 ----- -1.373 -0.927 0.284 RESID 18 (G): 4.713 ----- ----- 0.747 ----- -0.766 RESID 19 (R): 2.154 0.058 ----- 0.223 0.523 -0.528 RESID 20 (S): -0.143 1.095 ----- 0.774 1.115 0.061 RESID 21 (Y): -2.177 0.709 ----- 0.820 0.608 0.709 RESID 22 (Y): 0.990 -0.390 ----- 1.353 -0.079 1.027 RESID 23 (V): 2.145 0.073 ----- 1.177 -0.125 0.544 RESID 24 (D): -4.278 -1.000 ----- -0.817 -2.773 0.015 RESID 25 (H): -1.764 -0.040 ----- -0.353 0.182 -0.348 RESID 26 (N): -0.072 -0.185 ----- -0.520 -0.903 -0.659 RESID 27 (S): -2.034 -0.358 ----- 0.053 0.336 -1.146 RESID 28 (K): 1.037 0.128 ----- -0.563 -1.832 -0.026 RESID 29 (T): -3.936 0.153 ----- -1.367 0.627 -0.330 RESID 30 (T): -9.627 0.820 ----- -1.013 2.629 -0.402 RESID 31 (T): -6.735 0.184 ----- -0.876 -1.785 1.142 RESID 32 (W): -3.005 0.410 ----- 0.686 2.036 0.103 RESID 33 (S): -4.337 -0.509 ----- 1.174 -2.438 0.444 RESID 34 (K): 3.570 -1.719 ----- 1.450 0.684 -0.315 RESID 35 (P): ----- -0.261 ----- -0.397 -0.145 ----- RESID 36 (T): 0.038 0.180 ----- -1.592 0.807 -0.212 RESID 37 (M): 4.046 0.190 ----- -1.171 0.453 -0.006 RESID 38 (E): 3.480 -0.213 ----- -0.366 -0.766 -0.079 DATA CS_STAT_INFO N RMS: 3.455 ppm Count: 30 Average Difference: 0.164 +/- 3.510 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 31 Average Difference: -0.036 +/- 0.528 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: 0.835 ppm Count: 34 Average Difference: 0.043 +/- 0.846 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 31 Average Difference: -0.130 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 30 Average Difference: -0.029 +/- 0.541 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.251 45.251 45.034 0.217 RESID 6 (L): N 121.542 121.542 119.539 2.003 RESID 6 (L): HA 4.563 4.563 4.198 0.365 RESID 6 (L): CA 52.284 52.284 52.472 -0.188 RESID 6 (L): CB 42.398 42.398 40.569 1.829 RESID 6 (L): H 7.983 7.983 7.493 0.490 RESID 7 (P): HA 4.758 4.758 4.439 0.319 RESID 7 (P): CA 61.200 61.200 61.099 0.101 RESID 7 (P): CB 29.700 29.700 30.493 -0.793 RESID 8 (P): HA 4.472 4.472 4.361 0.111 RESID 8 (P): CA 64.042 64.042 64.218 -0.176 RESID 8 (P): CB 31.788 31.788 31.818 -0.030 RESID 9 (G): N 113.830 113.830 110.853 2.977 RESID 9 (G): CA 45.830 45.830 44.888 0.942 RESID 9 (G): H 9.018 9.018 8.598 0.420 RESID 10 (W): N 118.923 118.923 121.228 -2.305 RESID 10 (W): HA 6.000 6.000 5.381 0.619 RESID 10 (W): CA 56.292 56.292 55.841 0.451 RESID 10 (W): CB 32.169 32.169 30.034 2.135 RESID 10 (W): H 7.694 7.694 8.191 -0.497 RESID 11 (E): N 121.415 121.415 122.130 -0.715 RESID 11 (E): HA 4.758 4.758 4.806 -0.048 RESID 11 (E): CA 55.098 55.098 54.013 1.085 RESID 11 (E): CB 35.184 35.184 34.178 1.006 RESID 11 (E): H 9.367 9.367 8.610 0.757 RESID 12 (E): N 126.940 126.940 126.356 0.584 RESID 12 (E): HA 4.665 4.665 4.466 0.199 RESID 12 (E): CA 54.945 54.945 56.816 -1.871 RESID 12 (E): CB 31.795 31.795 30.233 1.562 RESID 12 (E): H 8.873 8.873 8.935 -0.062 RESID 13 (K): N 128.576 128.576 125.996 2.580 RESID 13 (K): HA 4.376 4.376 4.827 -0.451 RESID 13 (K): CA 54.167 54.167 53.716 0.451 RESID 13 (K): CB 35.960 35.960 37.281 -1.321 RESID 13 (K): H 8.418 8.418 8.980 -0.562 RESID 14 (Q): N 116.724 116.724 117.268 -0.544 RESID 14 (Q): HA 5.366 5.366 4.856 0.510 RESID 14 (Q): CA 54.560 54.560 53.324 1.236 RESID 14 (Q): CB 32.540 32.540 32.019 0.521 RESID 14 (Q): H 7.901 7.901 8.373 -0.472 RESID 15 (D): N 124.800 124.800 119.259 5.541 RESID 15 (D): HA 4.855 4.855 4.440 0.415 RESID 15 (D): CA 52.600 52.600 52.118 0.482 RESID 15 (D): CB 40.903 40.903 42.349 -1.446 RESID 15 (D): H 9.127 9.127 7.943 1.184 RESID 16 (D): N 117.818 117.818 117.522 0.296 RESID 16 (D): HA 4.423 4.423 4.469 -0.046 RESID 16 (D): CA 56.194 56.194 56.072 0.122 RESID 16 (D): CB 39.800 39.800 40.995 -1.195 RESID 16 (D): H 8.524 8.524 8.488 0.036 RESID 17 (R): N 119.990 119.990 117.675 2.315 RESID 17 (R): HA 4.490 4.490 4.405 0.085 RESID 17 (R): CA 55.300 55.300 55.294 0.006 RESID 17 (R): CB 30.600 30.600 30.449 0.151 RESID 17 (R): H 8.229 8.229 8.551 -0.322 RESID 18 (G): N 109.964 109.964 107.415 2.549 RESID 18 (G): CA 45.430 45.430 44.952 0.478 RESID 18 (G): H 8.140 8.140 7.596 0.544 RESID 19 (R): N 124.871 124.871 120.945 3.926 RESID 19 (R): HA 4.457 4.457 4.612 -0.155 RESID 19 (R): CA 56.063 56.063 53.663 2.400 RESID 19 (R): CB 31.027 31.027 31.863 -0.836 RESID 19 (R): H 8.825 8.825 9.012 -0.187 RESID 20 (S): N 122.965 122.965 121.226 1.739 RESID 20 (S): HA 5.245 5.245 4.903 0.342 RESID 20 (S): CA 59.856 59.856 57.983 1.873 RESID 20 (S): CB 64.041 64.041 63.128 0.913 RESID 20 (S): H 8.854 8.854 8.643 0.211 RESID 21 (Y): N 120.834 120.834 123.030 -2.196 RESID 21 (Y): HA 4.680 4.680 4.172 0.508 RESID 21 (Y): CA 55.689 55.689 52.787 2.902 RESID 21 (Y): CB 39.738 39.738 38.864 0.874 RESID 21 (Y): H 8.840 8.840 7.768 1.072 RESID 22 (Y): N 118.070 118.070 116.553 1.517 RESID 22 (Y): HA 5.199 5.199 5.596 -0.397 RESID 22 (Y): CA 57.585 57.585 55.897 1.688 RESID 22 (Y): CB 40.891 40.891 40.893 -0.002 RESID 22 (Y): H 9.009 9.009 8.060 0.949 RESID 23 (V): N 124.250 124.250 122.899 1.351 RESID 23 (V): HA 4.206 4.206 4.037 0.169 RESID 23 (V): CA 61.003 61.003 59.925 1.078 RESID 23 (V): CB 34.173 34.173 34.042 0.131 RESID 23 (V): H 9.292 9.292 8.672 0.620 RESID 24 (D): N 125.668 125.668 128.914 -3.246 RESID 24 (D): HA 3.701 3.701 4.819 -1.118 RESID 24 (D): CA 51.144 51.144 52.214 -1.070 RESID 24 (D): CB 39.002 39.002 42.376 -3.374 RESID 24 (D): H 8.200 8.200 8.039 0.161 RESID 25 (H): N 124.047 124.047 124.971 -0.924 RESID 25 (H): HA 4.270 4.270 4.516 -0.246 RESID 25 (H): CA 58.737 58.737 57.827 0.910 RESID 25 (H): CB 30.261 30.261 30.119 0.142 RESID 25 (H): H 8.789 8.789 8.138 0.651 RESID 26 (N): N 117.400 117.400 116.418 0.982 RESID 26 (N): HA 4.440 4.440 4.693 -0.253 RESID 26 (N): CA 55.692 55.692 54.790 0.902 RESID 26 (N): CB 38.236 38.236 39.424 -1.188 RESID 26 (N): H 8.300 8.300 8.131 0.169 RESID 27 (S): N 111.903 111.903 114.430 -2.527 RESID 27 (S): HA 4.282 4.282 4.418 -0.136 RESID 27 (S): CA 57.983 57.983 59.610 -1.627 RESID 27 (S): CB 64.052 64.052 64.134 -0.082 RESID 27 (S): H 6.846 6.846 8.607 -1.761 RESID 28 (K): N 120.494 120.494 117.065 3.429 RESID 28 (K): HA 4.135 4.135 3.988 0.147 RESID 28 (K): CA 56.838 56.838 57.382 -0.544 RESID 28 (K): CB 28.368 28.368 29.932 -1.564 RESID 28 (K): H 7.710 7.710 8.035 -0.325 RESID 29 (T): N 110.416 110.416 111.785 -1.369 RESID 29 (T): HA 4.680 4.680 4.538 0.142 RESID 29 (T): CA 60.400 60.400 60.316 0.084 RESID 29 (T): CB 72.000 72.000 72.227 -0.227 RESID 29 (T): H 7.247 7.247 7.485 -0.238 RESID 30 (T): N 112.268 112.268 118.910 -6.642 RESID 30 (T): HA 5.457 5.457 4.073 1.384 RESID 30 (T): CA 59.600 59.600 62.398 -2.798 RESID 30 (T): CB 71.800 71.800 69.433 2.367 RESID 30 (T): H 8.117 8.117 8.305 -0.188 RESID 31 (T): N 115.637 115.637 121.812 -6.175 RESID 31 (T): HA 4.758 4.758 4.448 0.310 RESID 31 (T): CA 59.477 59.477 61.544 -2.067 RESID 31 (T): CB 69.375 69.375 69.828 -0.452 RESID 31 (T): H 9.118 9.118 8.248 0.870 RESID 32 (W): N 126.550 126.550 130.014 -3.464 RESID 32 (W): HA 5.180 5.180 4.746 0.434 RESID 32 (W): CA 58.400 58.400 57.346 1.054 RESID 32 (W): CB 31.404 31.404 29.680 1.724 RESID 32 (W): H 8.773 8.773 8.759 0.014 RESID 33 (S): N 117.395 117.395 121.390 -3.995 RESID 33 (S): HA 4.540 4.540 5.041 -0.501 RESID 33 (S): CA 58.340 58.340 57.303 1.037 RESID 33 (S): CB 63.660 63.660 65.130 -1.470 RESID 33 (S): H 8.597 8.597 8.228 0.369 RESID 34 (K): N 130.255 130.255 125.182 5.073 RESID 34 (K): HA 2.720 2.720 4.907 -2.187 RESID 34 (K): CA 54.550 54.550 53.023 1.527 RESID 34 (K): CB 32.920 32.920 32.563 0.357 RESID 34 (K): H 8.356 8.356 8.674 -0.318 RESID 35 (P): HA 4.046 4.046 4.356 -0.310 RESID 35 (P): CA 62.149 62.149 62.404 -0.255 RESID 35 (P): CB 31.402 31.402 32.239 -0.837 RESID 36 (T): N 114.635 114.635 118.436 -3.801 RESID 36 (T): HA 4.132 4.132 4.126 0.006 RESID 36 (T): CA 61.022 61.022 63.719 -2.697 RESID 36 (T): CB 70.111 70.111 68.241 1.870 RESID 36 (T): H 7.920 7.920 8.284 -0.364 RESID 37 (M): N 123.471 123.471 123.844 -0.373 RESID 37 (M): HA 4.380 4.380 4.734 -0.354 RESID 37 (M): CA 55.304 55.304 54.667 0.637 RESID 37 (M): CB 32.931 32.931 36.664 -3.733 RESID 37 (M): H 8.335 8.335 7.780 0.555 RESID 38 (E): N 123.085 123.085 121.559 1.526 RESID 38 (E): HA 4.380 4.380 4.464 -0.084 RESID 38 (E): CA 55.676 55.676 56.460 -0.784 RESID 38 (E): CB 29.896 29.896 29.133 0.763 RESID 38 (E): H 8.355 8.355 8.722 -0.367 N HA C CA CB H RESID 6 (L): 2.003 0.365 ----- -0.188 1.829 0.490 RESID 7 (P): ----- 0.319 ----- 0.101 -0.793 ----- RESID 8 (P): ----- 0.111 ----- -0.176 -0.030 ----- RESID 9 (G): 2.977 ----- ----- 0.942 ----- 0.420 RESID 10 (W): -2.305 0.619 ----- 0.451 2.135 -0.497 RESID 11 (E): -0.715 -0.048 ----- 1.085 1.006 0.757 RESID 12 (E): 0.584 0.199 ----- -1.871 1.562 -0.062 RESID 13 (K): 2.580 -0.451 ----- 0.451 -1.321 -0.562 RESID 14 (Q): -0.544 0.510 ----- 1.236 0.521 -0.472 RESID 15 (D): 5.541 0.415 ----- 0.482 -1.446 1.184 RESID 16 (D): 0.296 -0.046 ----- 0.122 -1.195 0.036 RESID 17 (R): 2.315 0.085 ----- 0.006 0.151 -0.322 RESID 18 (G): 2.549 ----- ----- 0.478 ----- 0.544 RESID 19 (R): 3.926 -0.155 ----- 2.400 -0.836 -0.187 RESID 20 (S): 1.739 0.342 ----- 1.873 0.913 0.211 RESID 21 (Y): -2.196 0.508 ----- 2.902 0.874 1.072 RESID 22 (Y): 1.517 -0.397 ----- 1.688 -0.002 0.949 RESID 23 (V): 1.351 0.169 ----- 1.078 0.131 0.620 RESID 24 (D): -3.246 -1.118 ----- -1.070 -3.374 0.161 RESID 25 (H): -0.924 -0.246 ----- 0.910 0.142 0.651 RESID 26 (N): 0.982 -0.253 ----- 0.902 -1.188 0.169 RESID 27 (S): -2.527 -0.136 ----- -1.627 -0.082 -1.761 RESID 28 (K): 3.429 0.147 ----- -0.544 -1.564 -0.325 RESID 29 (T): -1.369 0.142 ----- 0.084 -0.227 -0.238 RESID 30 (T): -6.642 1.384 ----- -2.798 2.367 -0.188 RESID 31 (T): -6.175 0.310 ----- -2.067 -0.452 0.870 RESID 32 (W): -3.464 0.434 ----- 1.054 1.724 0.014 RESID 33 (S): -3.995 -0.501 ----- 1.037 -1.470 0.369 RESID 34 (K): 5.073 -2.187 ----- 1.527 0.357 -0.318 RESID 35 (P): ----- -0.310 ----- -0.255 -0.837 ----- RESID 36 (T): -3.801 0.006 ----- -2.697 1.870 -0.364 RESID 37 (M): -0.373 -0.354 ----- 0.637 -3.733 0.555 RESID 38 (E): 1.526 -0.084 ----- -0.784 0.763 -0.367 DATA CS_STAT_INFO N RMS: 3.062 ppm Count: 30 Average Difference: -0.004 +/- 3.114 ppm DATA CS_STAT_INFO HA RMS: 0.590 ppm Count: 31 Average Difference: 0.007 +/- 0.600 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: 1.334 ppm Count: 34 Average Difference: -0.223 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 1.448 ppm Count: 31 Average Difference: 0.071 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 30 Average Difference: -0.114 +/- 0.617 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.251 45.251 46.154 -0.903 RESID 6 (L): N 121.542 121.542 120.560 0.982 RESID 6 (L): HA 4.563 4.563 4.727 -0.164 RESID 6 (L): CA 52.284 52.284 51.585 0.699 RESID 6 (L): CB 42.398 42.398 41.671 0.727 RESID 6 (L): H 7.983 7.983 7.547 0.436 RESID 7 (P): HA 4.758 4.758 4.483 0.275 RESID 7 (P): CA 61.200 61.200 61.324 -0.124 RESID 7 (P): CB 29.700 29.700 30.490 -0.790 RESID 8 (P): HA 4.472 4.472 4.342 0.130 RESID 8 (P): CA 64.042 64.042 64.234 -0.192 RESID 8 (P): CB 31.788 31.788 31.564 0.224 RESID 9 (G): N 113.830 113.830 111.448 2.382 RESID 9 (G): CA 45.830 45.830 44.947 0.883 RESID 9 (G): H 9.018 9.018 8.516 0.502 RESID 10 (W): N 118.923 118.923 121.045 -2.122 RESID 10 (W): HA 6.000 6.000 5.211 0.789 RESID 10 (W): CA 56.292 56.292 55.736 0.556 RESID 10 (W): CB 32.169 32.169 29.975 2.194 RESID 10 (W): H 7.694 7.694 8.060 -0.366 RESID 11 (E): N 121.415 121.415 124.382 -2.967 RESID 11 (E): HA 4.758 4.758 4.786 -0.028 RESID 11 (E): CA 55.098 55.098 54.350 0.748 RESID 11 (E): CB 35.184 35.184 32.462 2.722 RESID 11 (E): H 9.367 9.367 8.972 0.395 RESID 12 (E): N 126.940 126.940 125.558 1.382 RESID 12 (E): HA 4.665 4.665 4.932 -0.267 RESID 12 (E): CA 54.945 54.945 55.565 -0.620 RESID 12 (E): CB 31.795 31.795 30.040 1.755 RESID 12 (E): H 8.873 8.873 8.924 -0.051 RESID 13 (K): N 128.576 128.576 123.738 4.838 RESID 13 (K): HA 4.376 4.376 4.572 -0.196 RESID 13 (K): CA 54.167 54.167 54.040 0.127 RESID 13 (K): CB 35.960 35.960 36.383 -0.423 RESID 13 (K): H 8.418 8.418 8.452 -0.034 RESID 14 (Q): N 116.724 116.724 118.200 -1.476 RESID 14 (Q): HA 5.366 5.366 4.624 0.742 RESID 14 (Q): CA 54.560 54.560 53.695 0.865 RESID 14 (Q): CB 32.540 32.540 32.050 0.490 RESID 14 (Q): H 7.901 7.901 8.042 -0.141 RESID 15 (D): N 124.800 124.800 120.739 4.061 RESID 15 (D): HA 4.855 4.855 4.894 -0.039 RESID 15 (D): CA 52.600 52.600 52.522 0.078 RESID 15 (D): CB 40.903 40.903 43.239 -2.336 RESID 15 (D): H 9.127 9.127 8.593 0.534 RESID 16 (D): N 117.818 117.818 118.744 -0.926 RESID 16 (D): HA 4.423 4.423 4.504 -0.081 RESID 16 (D): CA 56.194 56.194 56.187 0.007 RESID 16 (D): CB 39.800 39.800 40.636 -0.836 RESID 16 (D): H 8.524 8.524 8.615 -0.091 RESID 17 (R): N 119.990 119.990 117.610 2.380 RESID 17 (R): HA 4.490 4.490 4.307 0.183 RESID 17 (R): CA 55.300 55.300 56.583 -1.282 RESID 17 (R): CB 30.600 30.600 30.990 -0.390 RESID 17 (R): H 8.229 8.229 8.555 -0.326 RESID 18 (G): N 109.964 109.964 106.098 3.866 RESID 18 (G): CA 45.430 45.430 44.497 0.933 RESID 18 (G): H 8.140 8.140 7.904 0.236 RESID 19 (R): N 124.871 124.871 122.230 2.641 RESID 19 (R): HA 4.457 4.457 4.353 0.104 RESID 19 (R): CA 56.063 56.063 53.626 2.437 RESID 19 (R): CB 31.027 31.027 29.713 1.314 RESID 19 (R): H 8.825 8.825 9.096 -0.271 RESID 20 (S): N 122.965 122.965 122.049 0.916 RESID 20 (S): HA 5.245 5.245 4.561 0.684 RESID 20 (S): CA 59.856 59.856 57.841 2.015 RESID 20 (S): CB 64.041 64.041 62.595 1.446 RESID 20 (S): H 8.854 8.854 8.413 0.441 RESID 21 (Y): N 120.834 120.834 121.987 -1.153 RESID 21 (Y): HA 4.680 4.680 4.390 0.290 RESID 21 (Y): CA 55.689 55.689 54.620 1.069 RESID 21 (Y): CB 39.738 39.738 40.119 -0.381 RESID 21 (Y): H 8.840 8.840 7.836 1.004 RESID 22 (Y): N 118.070 118.070 117.698 0.372 RESID 22 (Y): HA 5.199 5.199 5.683 -0.484 RESID 22 (Y): CA 57.585 57.585 56.327 1.258 RESID 22 (Y): CB 40.891 40.891 40.840 0.051 RESID 22 (Y): H 9.009 9.009 8.501 0.508 RESID 23 (V): N 124.250 124.250 123.416 0.834 RESID 23 (V): HA 4.206 4.206 4.688 -0.482 RESID 23 (V): CA 61.003 61.003 59.504 1.499 RESID 23 (V): CB 34.173 34.173 34.614 -0.441 RESID 23 (V): H 9.292 9.292 8.965 0.327 RESID 24 (D): N 125.668 125.668 129.972 -4.304 RESID 24 (D): HA 3.701 3.701 4.378 -0.677 RESID 24 (D): CA 51.144 51.144 53.319 -2.175 RESID 24 (D): CB 39.002 39.002 41.712 -2.710 RESID 24 (D): H 8.200 8.200 8.080 0.120 RESID 25 (H): N 124.047 124.047 124.354 -0.307 RESID 25 (H): HA 4.270 4.270 4.406 -0.136 RESID 25 (H): CA 58.737 58.737 58.752 -0.015 RESID 25 (H): CB 30.261 30.261 30.036 0.225 RESID 25 (H): H 8.789 8.789 8.952 -0.163 RESID 26 (N): N 117.400 117.400 119.536 -2.136 RESID 26 (N): HA 4.440 4.440 4.591 -0.151 RESID 26 (N): CA 55.692 55.692 56.340 -0.648 RESID 26 (N): CB 38.236 38.236 38.656 -0.420 RESID 26 (N): H 8.300 8.300 8.711 -0.411 RESID 27 (S): N 111.903 111.903 113.766 -1.863 RESID 27 (S): HA 4.282 4.282 4.513 -0.231 RESID 27 (S): CA 57.983 57.983 58.170 -0.187 RESID 27 (S): CB 64.052 64.052 63.838 0.214 RESID 27 (S): H 6.846 6.846 8.956 -2.110 RESID 28 (K): N 120.494 120.494 118.439 2.055 RESID 28 (K): HA 4.135 4.135 4.055 0.080 RESID 28 (K): CA 56.838 56.838 57.366 -0.528 RESID 28 (K): CB 28.368 28.368 29.883 -1.514 RESID 28 (K): H 7.710 7.710 7.769 -0.059 RESID 29 (T): N 110.416 110.416 112.353 -1.937 RESID 29 (T): HA 4.680 4.680 4.460 0.220 RESID 29 (T): CA 60.400 60.400 60.608 -0.207 RESID 29 (T): CB 72.000 72.000 70.075 1.925 RESID 29 (T): H 7.247 7.247 7.462 -0.215 RESID 30 (T): N 112.268 112.268 120.531 -8.263 RESID 30 (T): HA 5.457 5.457 4.281 1.176 RESID 30 (T): CA 59.600 59.600 62.159 -2.559 RESID 30 (T): CB 71.800 71.800 68.766 3.034 RESID 30 (T): H 8.117 8.117 8.595 -0.478 RESID 31 (T): N 115.637 115.637 123.520 -7.883 RESID 31 (T): HA 4.758 4.758 4.644 0.114 RESID 31 (T): CA 59.477 59.477 60.486 -1.009 RESID 31 (T): CB 69.375 69.375 70.719 -1.344 RESID 31 (T): H 9.118 9.118 8.295 0.823 RESID 32 (W): N 126.550 126.550 129.697 -3.147 RESID 32 (W): HA 5.180 5.180 4.841 0.339 RESID 32 (W): CA 58.400 58.400 56.530 1.870 RESID 32 (W): CB 31.404 31.404 29.543 1.861 RESID 32 (W): H 8.773 8.773 8.708 0.065 RESID 33 (S): N 117.395 117.395 124.007 -6.612 RESID 33 (S): HA 4.540 4.540 4.657 -0.117 RESID 33 (S): CA 58.340 58.340 57.676 0.664 RESID 33 (S): CB 63.660 63.660 65.138 -1.478 RESID 33 (S): H 8.597 8.597 8.572 0.025 RESID 34 (K): N 130.255 130.255 126.475 3.780 RESID 34 (K): HA 2.720 2.720 4.768 -2.048 RESID 34 (K): CA 54.550 54.550 53.785 0.765 RESID 34 (K): CB 32.920 32.920 31.510 1.410 RESID 34 (K): H 8.356 8.356 8.185 0.171 RESID 35 (P): HA 4.046 4.046 4.513 -0.467 RESID 35 (P): CA 62.149 62.149 62.571 -0.422 RESID 35 (P): CB 31.402 31.402 31.789 -0.387 RESID 36 (T): N 114.635 114.635 116.614 -1.979 RESID 36 (T): HA 4.132 4.132 4.519 -0.387 RESID 36 (T): CA 61.022 61.022 61.992 -0.970 RESID 36 (T): CB 70.111 70.111 69.062 1.049 RESID 36 (T): H 7.920 7.920 8.168 -0.248 RESID 37 (M): N 123.471 123.471 119.315 4.156 RESID 37 (M): HA 4.380 4.380 4.899 -0.519 RESID 37 (M): CA 55.304 55.304 54.269 1.035 RESID 37 (M): CB 32.931 32.931 35.115 -2.184 RESID 37 (M): H 8.335 8.335 7.577 0.758 RESID 38 (E): N 123.085 123.085 122.330 0.755 RESID 38 (E): HA 4.380 4.380 4.463 -0.083 RESID 38 (E): CA 55.676 55.676 56.356 -0.680 RESID 38 (E): CB 29.896 29.896 29.263 0.633 RESID 38 (E): H 8.355 8.355 8.408 -0.053 N HA C CA CB H RESID 6 (L): 0.982 -0.164 ----- 0.699 0.727 0.436 RESID 7 (P): ----- 0.275 ----- -0.124 -0.790 ----- RESID 8 (P): ----- 0.130 ----- -0.192 0.224 ----- RESID 9 (G): 2.382 ----- ----- 0.883 ----- 0.502 RESID 10 (W): -2.122 0.789 ----- 0.556 2.194 -0.366 RESID 11 (E): -2.967 -0.028 ----- 0.748 2.722 0.395 RESID 12 (E): 1.382 -0.267 ----- -0.620 1.755 -0.051 RESID 13 (K): 4.838 -0.196 ----- 0.127 -0.423 -0.034 RESID 14 (Q): -1.476 0.742 ----- 0.865 0.490 -0.141 RESID 15 (D): 4.061 -0.039 ----- 0.078 -2.336 0.534 RESID 16 (D): -0.926 -0.081 ----- 0.007 -0.836 -0.091 RESID 17 (R): 2.380 0.183 ----- -1.282 -0.390 -0.326 RESID 18 (G): 3.866 ----- ----- 0.933 ----- 0.236 RESID 19 (R): 2.641 0.104 ----- 2.437 1.314 -0.271 RESID 20 (S): 0.916 0.684 ----- 2.015 1.446 0.441 RESID 21 (Y): -1.153 0.290 ----- 1.069 -0.381 1.004 RESID 22 (Y): 0.372 -0.484 ----- 1.258 0.051 0.508 RESID 23 (V): 0.834 -0.482 ----- 1.499 -0.441 0.327 RESID 24 (D): -4.304 -0.677 ----- -2.175 -2.710 0.120 RESID 25 (H): -0.307 -0.136 ----- -0.015 0.225 -0.163 RESID 26 (N): -2.136 -0.151 ----- -0.648 -0.420 -0.411 RESID 27 (S): -1.863 -0.231 ----- -0.187 0.214 -2.110 RESID 28 (K): 2.055 0.080 ----- -0.528 -1.514 -0.059 RESID 29 (T): -1.937 0.220 ----- -0.207 1.925 -0.215 RESID 30 (T): -8.263 1.176 ----- -2.559 3.034 -0.478 RESID 31 (T): -7.883 0.114 ----- -1.009 -1.344 0.823 RESID 32 (W): -3.147 0.339 ----- 1.870 1.861 0.065 RESID 33 (S): -6.612 -0.117 ----- 0.664 -1.478 0.025 RESID 34 (K): 3.780 -2.048 ----- 0.765 1.410 0.171 RESID 35 (P): ----- -0.467 ----- -0.422 -0.387 ----- RESID 36 (T): -1.979 -0.387 ----- -0.970 1.049 -0.248 RESID 37 (M): 4.156 -0.519 ----- 1.035 -2.184 0.758 RESID 38 (E): 0.755 -0.083 ----- -0.680 0.633 -0.053 DATA CS_STAT_INFO N RMS: 3.416 ppm Count: 30 Average Difference: 0.389 +/- 3.452 ppm DATA CS_STAT_INFO HA RMS: 0.552 ppm Count: 31 Average Difference: 0.046 +/- 0.559 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: 1.110 ppm Count: 34 Average Difference: -0.147 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 31 Average Difference: -0.182 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 30 Average Difference: -0.044 +/- 0.560 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.251 45.251 46.554 -1.303 RESID 6 (L): N 121.542 121.542 120.528 1.014 RESID 6 (L): HA 4.563 4.563 4.792 -0.229 RESID 6 (L): CA 52.284 52.284 51.940 0.345 RESID 6 (L): CB 42.398 42.398 40.953 1.444 RESID 6 (L): H 7.983 7.983 7.743 0.240 RESID 7 (P): HA 4.758 4.758 4.535 0.223 RESID 7 (P): CA 61.200 61.200 61.878 -0.678 RESID 7 (P): CB 29.700 29.700 31.259 -1.559 RESID 8 (P): HA 4.472 4.472 4.405 0.067 RESID 8 (P): CA 64.042 64.042 64.474 -0.432 RESID 8 (P): CB 31.788 31.788 31.799 -0.011 RESID 9 (G): N 113.830 113.830 110.414 3.416 RESID 9 (G): CA 45.830 45.830 44.730 1.100 RESID 9 (G): H 9.018 9.018 8.579 0.439 RESID 10 (W): N 118.923 118.923 121.424 -2.501 RESID 10 (W): HA 6.000 6.000 5.105 0.895 RESID 10 (W): CA 56.292 56.292 57.049 -0.757 RESID 10 (W): CB 32.169 32.169 30.018 2.151 RESID 10 (W): H 7.694 7.694 8.066 -0.372 RESID 11 (E): N 121.415 121.415 124.641 -3.226 RESID 11 (E): HA 4.758 4.758 4.712 0.046 RESID 11 (E): CA 55.098 55.098 54.042 1.056 RESID 11 (E): CB 35.184 35.184 33.425 1.759 RESID 11 (E): H 9.367 9.367 8.606 0.761 RESID 12 (E): N 126.940 126.940 125.739 1.201 RESID 12 (E): HA 4.665 4.665 4.810 -0.145 RESID 12 (E): CA 54.945 54.945 55.702 -0.757 RESID 12 (E): CB 31.795 31.795 30.160 1.635 RESID 12 (E): H 8.873 8.873 8.806 0.067 RESID 13 (K): N 128.576 128.576 124.789 3.787 RESID 13 (K): HA 4.376 4.376 4.518 -0.142 RESID 13 (K): CA 54.167 54.167 53.885 0.282 RESID 13 (K): CB 35.960 35.960 36.517 -0.557 RESID 13 (K): H 8.418 8.418 8.412 0.006 RESID 14 (Q): N 116.724 116.724 117.875 -1.151 RESID 14 (Q): HA 5.366 5.366 5.104 0.262 RESID 14 (Q): CA 54.560 54.560 53.575 0.985 RESID 14 (Q): CB 32.540 32.540 30.361 2.179 RESID 14 (Q): H 7.901 7.901 8.178 -0.277 RESID 15 (D): N 124.800 124.800 124.078 0.722 RESID 15 (D): HA 4.855 4.855 4.806 0.049 RESID 15 (D): CA 52.600 52.600 55.160 -2.560 RESID 15 (D): CB 40.903 40.903 41.812 -0.909 RESID 15 (D): H 9.127 9.127 8.791 0.336 RESID 16 (D): N 117.818 117.818 121.381 -3.563 RESID 16 (D): HA 4.423 4.423 4.399 0.024 RESID 16 (D): CA 56.194 56.194 56.713 -0.519 RESID 16 (D): CB 39.800 39.800 40.965 -1.165 RESID 16 (D): H 8.524 8.524 8.823 -0.299 RESID 17 (R): N 119.990 119.990 117.619 2.371 RESID 17 (R): HA 4.490 4.490 4.348 0.142 RESID 17 (R): CA 55.300 55.300 55.416 -0.116 RESID 17 (R): CB 30.600 30.600 30.262 0.338 RESID 17 (R): H 8.229 8.229 8.148 0.081 RESID 18 (G): N 109.964 109.964 107.780 2.184 RESID 18 (G): CA 45.430 45.430 45.129 0.301 RESID 18 (G): H 8.140 8.140 7.825 0.315 RESID 19 (R): N 124.871 124.871 118.846 6.025 RESID 19 (R): HA 4.457 4.457 4.594 -0.137 RESID 19 (R): CA 56.063 56.063 54.030 2.033 RESID 19 (R): CB 31.027 31.027 31.555 -0.527 RESID 19 (R): H 8.825 8.825 7.992 0.833 RESID 20 (S): N 122.965 122.965 117.830 5.135 RESID 20 (S): HA 5.245 5.245 4.996 0.249 RESID 20 (S): CA 59.856 59.856 57.730 2.126 RESID 20 (S): CB 64.041 64.041 62.904 1.137 RESID 20 (S): H 8.854 8.854 8.622 0.232 RESID 21 (Y): N 120.834 120.834 123.942 -3.108 RESID 21 (Y): HA 4.680 4.680 4.734 -0.054 RESID 21 (Y): CA 55.689 55.689 55.043 0.646 RESID 21 (Y): CB 39.738 39.738 40.184 -0.446 RESID 21 (Y): H 8.840 8.840 8.424 0.416 RESID 22 (Y): N 118.070 118.070 117.570 0.500 RESID 22 (Y): HA 5.199 5.199 5.836 -0.637 RESID 22 (Y): CA 57.585 57.585 56.142 1.444 RESID 22 (Y): CB 40.891 40.891 41.334 -0.443 RESID 22 (Y): H 9.009 9.009 8.925 0.084 RESID 23 (V): N 124.250 124.250 124.226 0.024 RESID 23 (V): HA 4.206 4.206 4.587 -0.381 RESID 23 (V): CA 61.003 61.003 59.706 1.298 RESID 23 (V): CB 34.173 34.173 34.065 0.109 RESID 23 (V): H 9.292 9.292 8.616 0.676 RESID 24 (D): N 125.668 125.668 130.213 -4.545 RESID 24 (D): HA 3.701 3.701 3.805 -0.104 RESID 24 (D): CA 51.144 51.144 53.037 -1.893 RESID 24 (D): CB 39.002 39.002 40.801 -1.799 RESID 24 (D): H 8.200 8.200 8.366 -0.166 RESID 25 (H): N 124.047 124.047 126.902 -2.855 RESID 25 (H): HA 4.270 4.270 4.468 -0.198 RESID 25 (H): CA 58.737 58.737 57.523 1.214 RESID 25 (H): CB 30.261 30.261 30.049 0.212 RESID 25 (H): H 8.789 8.789 8.516 0.273 RESID 26 (N): N 117.400 117.400 118.527 -1.127 RESID 26 (N): HA 4.440 4.440 4.593 -0.153 RESID 26 (N): CA 55.692 55.692 55.502 0.190 RESID 26 (N): CB 38.236 38.236 38.889 -0.653 RESID 26 (N): H 8.300 8.300 8.397 -0.097 RESID 27 (S): N 111.903 111.903 113.661 -1.758 RESID 27 (S): HA 4.282 4.282 4.471 -0.189 RESID 27 (S): CA 57.983 57.983 58.537 -0.554 RESID 27 (S): CB 64.052 64.052 64.235 -0.183 RESID 27 (S): H 6.846 6.846 8.579 -1.733 RESID 28 (K): N 120.494 120.494 118.762 1.732 RESID 28 (K): HA 4.135 4.135 4.009 0.126 RESID 28 (K): CA 56.838 56.838 57.318 -0.480 RESID 28 (K): CB 28.368 28.368 29.630 -1.262 RESID 28 (K): H 7.710 7.710 7.437 0.273 RESID 29 (T): N 110.416 110.416 117.015 -6.599 RESID 29 (T): HA 4.680 4.680 4.428 0.252 RESID 29 (T): CA 60.400 60.400 61.281 -0.881 RESID 29 (T): CB 72.000 72.000 71.888 0.112 RESID 29 (T): H 7.247 7.247 8.156 -0.909 RESID 30 (T): N 112.268 112.268 123.220 -10.952 RESID 30 (T): HA 5.457 5.457 4.208 1.249 RESID 30 (T): CA 59.600 59.600 63.439 -3.839 RESID 30 (T): CB 71.800 71.800 69.133 2.667 RESID 30 (T): H 8.117 8.117 8.346 -0.229 RESID 31 (T): N 115.637 115.637 119.796 -4.159 RESID 31 (T): HA 4.758 4.758 4.446 0.312 RESID 31 (T): CA 59.477 59.477 59.600 -0.123 RESID 31 (T): CB 69.375 69.375 70.050 -0.675 RESID 31 (T): H 9.118 9.118 8.302 0.816 RESID 32 (W): N 126.550 126.550 123.572 2.978 RESID 32 (W): HA 5.180 5.180 4.795 0.385 RESID 32 (W): CA 58.400 58.400 56.670 1.730 RESID 32 (W): CB 31.404 31.404 29.303 2.101 RESID 32 (W): H 8.773 8.773 7.455 1.318 RESID 33 (S): N 117.395 117.395 117.371 0.024 RESID 33 (S): HA 4.540 4.540 4.525 0.015 RESID 33 (S): CA 58.340 58.340 59.614 -1.274 RESID 33 (S): CB 63.660 63.660 63.135 0.525 RESID 33 (S): H 8.597 8.597 8.524 0.073 RESID 34 (K): N 130.255 130.255 126.746 3.509 RESID 34 (K): HA 2.720 2.720 4.730 -2.010 RESID 34 (K): CA 54.550 54.550 52.905 1.645 RESID 34 (K): CB 32.920 32.920 31.949 0.971 RESID 34 (K): H 8.356 8.356 8.726 -0.370 RESID 35 (P): HA 4.046 4.046 4.212 -0.166 RESID 35 (P): CA 62.149 62.149 63.629 -1.480 RESID 35 (P): CB 31.402 31.402 31.730 -0.328 RESID 36 (T): N 114.635 114.635 117.397 -2.762 RESID 36 (T): HA 4.132 4.132 4.683 -0.551 RESID 36 (T): CA 61.022 61.022 60.453 0.569 RESID 36 (T): CB 70.111 70.111 71.291 -1.180 RESID 36 (T): H 7.920 7.920 8.067 -0.147 RESID 37 (M): N 123.471 123.471 124.746 -1.275 RESID 37 (M): HA 4.380 4.380 4.462 -0.082 RESID 37 (M): CA 55.304 55.304 55.684 -0.380 RESID 37 (M): CB 32.931 32.931 33.502 -0.570 RESID 37 (M): H 8.335 8.335 8.692 -0.357 RESID 38 (E): N 123.085 123.085 122.956 0.129 RESID 38 (E): HA 4.380 4.380 4.266 0.114 RESID 38 (E): CA 55.676 55.676 56.327 -0.651 RESID 38 (E): CB 29.896 29.896 28.135 1.761 RESID 38 (E): H 8.355 8.355 8.536 -0.181 N HA C CA CB H RESID 6 (L): 1.014 -0.229 ----- 0.345 1.444 0.240 RESID 7 (P): ----- 0.223 ----- -0.678 -1.559 ----- RESID 8 (P): ----- 0.067 ----- -0.432 -0.011 ----- RESID 9 (G): 3.416 ----- ----- 1.100 ----- 0.439 RESID 10 (W): -2.501 0.895 ----- -0.757 2.151 -0.372 RESID 11 (E): -3.226 0.046 ----- 1.056 1.759 0.761 RESID 12 (E): 1.201 -0.145 ----- -0.757 1.635 0.067 RESID 13 (K): 3.787 -0.142 ----- 0.282 -0.557 0.006 RESID 14 (Q): -1.151 0.262 ----- 0.985 2.179 -0.277 RESID 15 (D): 0.722 0.049 ----- -2.560 -0.909 0.336 RESID 16 (D): -3.563 0.024 ----- -0.519 -1.165 -0.299 RESID 17 (R): 2.371 0.142 ----- -0.116 0.338 0.081 RESID 18 (G): 2.184 ----- ----- 0.301 ----- 0.315 RESID 19 (R): 6.025 -0.137 ----- 2.033 -0.527 0.833 RESID 20 (S): 5.135 0.249 ----- 2.126 1.137 0.232 RESID 21 (Y): -3.108 -0.054 ----- 0.646 -0.446 0.416 RESID 22 (Y): 0.500 -0.637 ----- 1.444 -0.443 0.084 RESID 23 (V): 0.024 -0.381 ----- 1.298 0.109 0.676 RESID 24 (D): -4.545 -0.104 ----- -1.893 -1.799 -0.166 RESID 25 (H): -2.855 -0.198 ----- 1.214 0.212 0.273 RESID 26 (N): -1.127 -0.153 ----- 0.190 -0.653 -0.097 RESID 27 (S): -1.758 -0.189 ----- -0.554 -0.183 -1.733 RESID 28 (K): 1.732 0.126 ----- -0.480 -1.262 0.273 RESID 29 (T): -6.599 0.252 ----- -0.881 0.112 -0.909 RESID 30 (T): -10.952 1.249 ----- -3.839 2.667 -0.229 RESID 31 (T): -4.159 0.312 ----- -0.123 -0.675 0.816 RESID 32 (W): 2.978 0.385 ----- 1.730 2.101 1.318 RESID 33 (S): 0.024 0.015 ----- -1.274 0.525 0.073 RESID 34 (K): 3.509 -2.010 ----- 1.645 0.971 -0.370 RESID 35 (P): ----- -0.166 ----- -1.480 -0.328 ----- RESID 36 (T): -2.762 -0.551 ----- 0.569 -1.180 -0.147 RESID 37 (M): -1.275 -0.082 ----- -0.380 -0.570 -0.357 RESID 38 (E): 0.129 0.114 ----- -0.651 1.761 -0.181 DATA CS_STAT_INFO N RMS: 3.606 ppm Count: 30 Average Difference: 0.494 +/- 3.633 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 31 Average Difference: 0.025 +/- 0.518 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 34 Average Difference: 0.050 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 31 Average Difference: -0.220 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 30 Average Difference: -0.070 +/- 0.569 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.251 45.251 45.201 0.050 RESID 6 (L): N 121.542 121.542 119.682 1.860 RESID 6 (L): HA 4.563 4.563 4.648 -0.085 RESID 6 (L): CA 52.284 52.284 51.325 0.959 RESID 6 (L): CB 42.398 42.398 41.662 0.736 RESID 6 (L): H 7.983 7.983 8.167 -0.184 RESID 7 (P): HA 4.758 4.758 4.462 0.296 RESID 7 (P): CA 61.200 61.200 61.383 -0.183 RESID 7 (P): CB 29.700 29.700 30.476 -0.776 RESID 8 (P): HA 4.472 4.472 4.372 0.100 RESID 8 (P): CA 64.042 64.042 63.912 0.130 RESID 8 (P): CB 31.788 31.788 31.466 0.322 RESID 9 (G): N 113.830 113.830 112.154 1.676 RESID 9 (G): CA 45.830 45.830 45.022 0.808 RESID 9 (G): H 9.018 9.018 8.800 0.218 RESID 10 (W): N 118.923 118.923 120.243 -1.320 RESID 10 (W): HA 6.000 6.000 5.611 0.389 RESID 10 (W): CA 56.292 56.292 55.084 1.208 RESID 10 (W): CB 32.169 32.169 31.184 0.985 RESID 10 (W): H 7.694 7.694 7.885 -0.191 RESID 11 (E): N 121.415 121.415 123.022 -1.607 RESID 11 (E): HA 4.758 4.758 4.848 -0.090 RESID 11 (E): CA 55.098 55.098 53.964 1.134 RESID 11 (E): CB 35.184 35.184 33.045 2.139 RESID 11 (E): H 9.367 9.367 8.788 0.579 RESID 12 (E): N 126.940 126.940 121.539 5.401 RESID 12 (E): HA 4.665 4.665 5.069 -0.404 RESID 12 (E): CA 54.945 54.945 54.542 0.403 RESID 12 (E): CB 31.795 31.795 30.113 1.682 RESID 12 (E): H 8.873 8.873 8.592 0.281 RESID 13 (K): N 128.576 128.576 122.954 5.622 RESID 13 (K): HA 4.376 4.376 4.683 -0.307 RESID 13 (K): CA 54.167 54.167 54.566 -0.399 RESID 13 (K): CB 35.960 35.960 34.753 1.207 RESID 13 (K): H 8.418 8.418 8.751 -0.333 RESID 14 (Q): N 116.724 116.724 119.005 -2.281 RESID 14 (Q): HA 5.366 5.366 5.057 0.309 RESID 14 (Q): CA 54.560 54.560 54.218 0.342 RESID 14 (Q): CB 32.540 32.540 31.514 1.026 RESID 14 (Q): H 7.901 7.901 8.359 -0.458 RESID 15 (D): N 124.800 124.800 120.936 3.864 RESID 15 (D): HA 4.855 4.855 4.178 0.677 RESID 15 (D): CA 52.600 52.600 52.849 -0.249 RESID 15 (D): CB 40.903 40.903 40.957 -0.054 RESID 15 (D): H 9.127 9.127 8.020 1.107 RESID 16 (D): N 117.818 117.818 117.471 0.347 RESID 16 (D): HA 4.423 4.423 4.416 0.007 RESID 16 (D): CA 56.194 56.194 56.274 -0.080 RESID 16 (D): CB 39.800 39.800 40.837 -1.037 RESID 16 (D): H 8.524 8.524 8.443 0.081 RESID 17 (R): N 119.990 119.990 118.154 1.836 RESID 17 (R): HA 4.490 4.490 4.397 0.093 RESID 17 (R): CA 55.300 55.300 55.722 -0.422 RESID 17 (R): CB 30.600 30.600 30.672 -0.072 RESID 17 (R): H 8.229 8.229 7.975 0.254 RESID 18 (G): N 109.964 109.964 108.113 1.851 RESID 18 (G): CA 45.430 45.430 44.917 0.513 RESID 18 (G): H 8.140 8.140 7.649 0.491 RESID 19 (R): N 124.871 124.871 120.626 4.245 RESID 19 (R): HA 4.457 4.457 4.546 -0.089 RESID 19 (R): CA 56.063 56.063 54.742 1.321 RESID 19 (R): CB 31.027 31.027 31.569 -0.542 RESID 19 (R): H 8.825 8.825 8.832 -0.007 RESID 20 (S): N 122.965 122.965 120.526 2.439 RESID 20 (S): HA 5.245 5.245 5.162 0.083 RESID 20 (S): CA 59.856 59.856 58.122 1.734 RESID 20 (S): CB 64.041 64.041 62.876 1.165 RESID 20 (S): H 8.854 8.854 8.781 0.073 RESID 21 (Y): N 120.834 120.834 123.511 -2.677 RESID 21 (Y): HA 4.680 4.680 4.287 0.393 RESID 21 (Y): CA 55.689 55.689 54.058 1.631 RESID 21 (Y): CB 39.738 39.738 39.133 0.605 RESID 21 (Y): H 8.840 8.840 9.044 -0.204 RESID 22 (Y): N 118.070 118.070 116.619 1.451 RESID 22 (Y): HA 5.199 5.199 5.426 -0.227 RESID 22 (Y): CA 57.585 57.585 56.016 1.569 RESID 22 (Y): CB 40.891 40.891 41.203 -0.312 RESID 22 (Y): H 9.009 9.009 8.008 1.001 RESID 23 (V): N 124.250 124.250 120.786 3.464 RESID 23 (V): HA 4.206 4.206 4.442 -0.236 RESID 23 (V): CA 61.003 61.003 59.172 1.831 RESID 23 (V): CB 34.173 34.173 35.548 -1.375 RESID 23 (V): H 9.292 9.292 8.638 0.654 RESID 24 (D): N 125.668 125.668 128.705 -3.037 RESID 24 (D): HA 3.701 3.701 4.697 -0.996 RESID 24 (D): CA 51.144 51.144 51.938 -0.794 RESID 24 (D): CB 39.002 39.002 42.672 -3.670 RESID 24 (D): H 8.200 8.200 8.137 0.063 RESID 25 (H): N 124.047 124.047 124.910 -0.863 RESID 25 (H): HA 4.270 4.270 4.376 -0.106 RESID 25 (H): CA 58.737 58.737 58.566 0.170 RESID 25 (H): CB 30.261 30.261 30.427 -0.166 RESID 25 (H): H 8.789 8.789 8.811 -0.022 RESID 26 (N): N 117.400 117.400 117.448 -0.048 RESID 26 (N): HA 4.440 4.440 4.699 -0.259 RESID 26 (N): CA 55.692 55.692 55.840 -0.148 RESID 26 (N): CB 38.236 38.236 39.455 -1.219 RESID 26 (N): H 8.300 8.300 8.390 -0.090 RESID 27 (S): N 111.903 111.903 113.297 -1.394 RESID 27 (S): HA 4.282 4.282 4.657 -0.375 RESID 27 (S): CA 57.983 57.983 58.522 -0.539 RESID 27 (S): CB 64.052 64.052 63.953 0.099 RESID 27 (S): H 6.846 6.846 8.988 -2.142 RESID 28 (K): N 120.494 120.494 117.080 3.414 RESID 28 (K): HA 4.135 4.135 3.887 0.248 RESID 28 (K): CA 56.838 56.838 57.730 -0.892 RESID 28 (K): CB 28.368 28.368 29.647 -1.279 RESID 28 (K): H 7.710 7.710 7.730 -0.020 RESID 29 (T): N 110.416 110.416 115.899 -5.483 RESID 29 (T): HA 4.680 4.680 4.319 0.361 RESID 29 (T): CA 60.400 60.400 62.081 -1.681 RESID 29 (T): CB 72.000 72.000 70.028 1.972 RESID 29 (T): H 7.247 7.247 7.428 -0.181 RESID 30 (T): N 112.268 112.268 124.217 -11.949 RESID 30 (T): HA 5.457 5.457 4.734 0.723 RESID 30 (T): CA 59.600 59.600 61.528 -1.928 RESID 30 (T): CB 71.800 71.800 69.470 2.330 RESID 30 (T): H 8.117 8.117 8.558 -0.441 RESID 31 (T): N 115.637 115.637 120.156 -4.519 RESID 31 (T): HA 4.758 4.758 4.662 0.096 RESID 31 (T): CA 59.477 59.477 61.056 -1.579 RESID 31 (T): CB 69.375 69.375 70.895 -1.520 RESID 31 (T): H 9.118 9.118 8.501 0.617 RESID 32 (W): N 126.550 126.550 125.382 1.168 RESID 32 (W): HA 5.180 5.180 5.053 0.127 RESID 32 (W): CA 58.400 58.400 56.799 1.601 RESID 32 (W): CB 31.404 31.404 30.171 1.233 RESID 32 (W): H 8.773 8.773 8.586 0.187 RESID 33 (S): N 117.395 117.395 121.993 -4.598 RESID 33 (S): HA 4.540 4.540 4.988 -0.448 RESID 33 (S): CA 58.340 58.340 57.501 0.839 RESID 33 (S): CB 63.660 63.660 65.029 -1.369 RESID 33 (S): H 8.597 8.597 8.094 0.503 RESID 34 (K): N 130.255 130.255 127.705 2.550 RESID 34 (K): HA 2.720 2.720 4.519 -1.799 RESID 34 (K): CA 54.550 54.550 53.395 1.155 RESID 34 (K): CB 32.920 32.920 33.402 -0.482 RESID 34 (K): H 8.356 8.356 8.677 -0.321 RESID 35 (P): HA 4.046 4.046 4.266 -0.220 RESID 35 (P): CA 62.149 62.149 62.976 -0.827 RESID 35 (P): CB 31.402 31.402 31.969 -0.567 RESID 36 (T): N 114.635 114.635 114.589 0.046 RESID 36 (T): HA 4.132 4.132 4.504 -0.372 RESID 36 (T): CA 61.022 61.022 61.031 -0.009 RESID 36 (T): CB 70.111 70.111 69.919 0.192 RESID 36 (T): H 7.920 7.920 7.824 0.096 RESID 37 (M): N 123.471 123.471 118.267 5.204 RESID 37 (M): HA 4.380 4.380 4.215 0.165 RESID 37 (M): CA 55.304 55.304 56.138 -0.834 RESID 37 (M): CB 32.931 32.931 32.286 0.645 RESID 37 (M): H 8.335 8.335 8.361 -0.026 RESID 38 (E): N 123.085 123.085 121.554 1.531 RESID 38 (E): HA 4.380 4.380 4.551 -0.171 RESID 38 (E): CA 55.676 55.676 56.224 -0.548 RESID 38 (E): CB 29.896 29.896 29.876 0.020 RESID 38 (E): H 8.355 8.355 8.318 0.037 N HA C CA CB H RESID 6 (L): 1.860 -0.085 ----- 0.959 0.736 -0.184 RESID 7 (P): ----- 0.296 ----- -0.183 -0.776 ----- RESID 8 (P): ----- 0.100 ----- 0.130 0.322 ----- RESID 9 (G): 1.676 ----- ----- 0.808 ----- 0.218 RESID 10 (W): -1.320 0.389 ----- 1.208 0.985 -0.191 RESID 11 (E): -1.607 -0.090 ----- 1.134 2.139 0.579 RESID 12 (E): 5.401 -0.404 ----- 0.403 1.682 0.281 RESID 13 (K): 5.622 -0.307 ----- -0.399 1.207 -0.333 RESID 14 (Q): -2.281 0.309 ----- 0.342 1.026 -0.458 RESID 15 (D): 3.864 0.677 ----- -0.249 -0.054 1.107 RESID 16 (D): 0.347 0.007 ----- -0.080 -1.037 0.081 RESID 17 (R): 1.836 0.093 ----- -0.422 -0.072 0.254 RESID 18 (G): 1.851 ----- ----- 0.513 ----- 0.491 RESID 19 (R): 4.245 -0.089 ----- 1.321 -0.542 -0.007 RESID 20 (S): 2.439 0.083 ----- 1.734 1.165 0.073 RESID 21 (Y): -2.677 0.393 ----- 1.631 0.605 -0.204 RESID 22 (Y): 1.451 -0.227 ----- 1.569 -0.312 1.001 RESID 23 (V): 3.464 -0.236 ----- 1.831 -1.375 0.654 RESID 24 (D): -3.037 -0.996 ----- -0.794 -3.670 0.063 RESID 25 (H): -0.863 -0.106 ----- 0.170 -0.166 -0.022 RESID 26 (N): -0.048 -0.259 ----- -0.148 -1.219 -0.090 RESID 27 (S): -1.394 -0.375 ----- -0.539 0.099 -2.142 RESID 28 (K): 3.414 0.248 ----- -0.892 -1.279 -0.020 RESID 29 (T): -5.483 0.361 ----- -1.681 1.972 -0.181 RESID 30 (T): -11.949 0.723 ----- -1.928 2.330 -0.441 RESID 31 (T): -4.519 0.096 ----- -1.579 -1.520 0.617 RESID 32 (W): 1.168 0.127 ----- 1.601 1.233 0.187 RESID 33 (S): -4.598 -0.448 ----- 0.839 -1.369 0.503 RESID 34 (K): 2.550 -1.799 ----- 1.155 -0.482 -0.321 RESID 35 (P): ----- -0.220 ----- -0.827 -0.567 ----- RESID 36 (T): 0.046 -0.372 ----- -0.009 0.192 0.096 RESID 37 (M): 5.204 0.165 ----- -0.834 0.645 -0.026 RESID 38 (E): 1.531 -0.171 ----- -0.548 0.020 0.037 DATA CS_STAT_INFO N RMS: 3.737 ppm Count: 30 Average Difference: -0.273 +/- 3.791 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 31 Average Difference: 0.068 +/- 0.478 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: 1.024 ppm Count: 34 Average Difference: -0.185 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 31 Average Difference: -0.062 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 30 Average Difference: -0.054 +/- 0.569 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.251 45.251 44.541 0.710 RESID 6 (L): N 121.542 121.542 125.619 -4.077 RESID 6 (L): HA 4.563 4.563 4.416 0.147 RESID 6 (L): CA 52.284 52.284 51.766 0.518 RESID 6 (L): CB 42.398 42.398 42.858 -0.460 RESID 6 (L): H 7.983 7.983 8.009 -0.026 RESID 7 (P): HA 4.758 4.758 4.289 0.469 RESID 7 (P): CA 61.200 61.200 61.410 -0.210 RESID 7 (P): CB 29.700 29.700 30.514 -0.814 RESID 8 (P): HA 4.472 4.472 4.229 0.243 RESID 8 (P): CA 64.042 64.042 64.339 -0.297 RESID 8 (P): CB 31.788 31.788 31.421 0.367 RESID 9 (G): N 113.830 113.830 110.952 2.878 RESID 9 (G): CA 45.830 45.830 44.906 0.924 RESID 9 (G): H 9.018 9.018 8.362 0.656 RESID 10 (W): N 118.923 118.923 121.089 -2.166 RESID 10 (W): HA 6.000 6.000 5.382 0.618 RESID 10 (W): CA 56.292 56.292 56.332 -0.040 RESID 10 (W): CB 32.169 32.169 30.041 2.128 RESID 10 (W): H 7.694 7.694 7.981 -0.287 RESID 11 (E): N 121.415 121.415 122.329 -0.914 RESID 11 (E): HA 4.758 4.758 4.833 -0.075 RESID 11 (E): CA 55.098 55.098 54.628 0.470 RESID 11 (E): CB 35.184 35.184 34.148 1.036 RESID 11 (E): H 9.367 9.367 8.480 0.887 RESID 12 (E): N 126.940 126.940 121.691 5.249 RESID 12 (E): HA 4.665 4.665 5.123 -0.458 RESID 12 (E): CA 54.945 54.945 55.597 -0.652 RESID 12 (E): CB 31.795 31.795 31.732 0.063 RESID 12 (E): H 8.873 8.873 8.710 0.163 RESID 13 (K): N 128.576 128.576 123.995 4.581 RESID 13 (K): HA 4.376 4.376 4.643 -0.267 RESID 13 (K): CA 54.167 54.167 55.067 -0.900 RESID 13 (K): CB 35.960 35.960 36.597 -0.637 RESID 13 (K): H 8.418 8.418 8.947 -0.529 RESID 14 (Q): N 116.724 116.724 117.317 -0.593 RESID 14 (Q): HA 5.366 5.366 4.821 0.545 RESID 14 (Q): CA 54.560 54.560 53.797 0.763 RESID 14 (Q): CB 32.540 32.540 31.829 0.711 RESID 14 (Q): H 7.901 7.901 8.310 -0.409 RESID 15 (D): N 124.800 124.800 119.569 5.231 RESID 15 (D): HA 4.855 4.855 4.275 0.580 RESID 15 (D): CA 52.600 52.600 52.660 -0.060 RESID 15 (D): CB 40.903 40.903 41.915 -1.012 RESID 15 (D): H 9.127 9.127 7.908 1.219 RESID 16 (D): N 117.818 117.818 117.128 0.690 RESID 16 (D): HA 4.423 4.423 4.600 -0.177 RESID 16 (D): CA 56.194 56.194 54.879 1.315 RESID 16 (D): CB 39.800 39.800 40.962 -1.162 RESID 16 (D): H 8.524 8.524 8.446 0.078 RESID 17 (R): N 119.990 119.990 118.797 1.193 RESID 17 (R): HA 4.490 4.490 4.338 0.152 RESID 17 (R): CA 55.300 55.300 56.781 -1.481 RESID 17 (R): CB 30.600 30.600 31.505 -0.905 RESID 17 (R): H 8.229 8.229 8.505 -0.276 RESID 18 (G): N 109.964 109.964 106.812 3.152 RESID 18 (G): CA 45.430 45.430 44.403 1.027 RESID 18 (G): H 8.140 8.140 8.366 -0.226 RESID 19 (R): N 124.871 124.871 121.284 3.587 RESID 19 (R): HA 4.457 4.457 4.525 -0.068 RESID 19 (R): CA 56.063 56.063 54.314 1.749 RESID 19 (R): CB 31.027 31.027 31.789 -0.762 RESID 19 (R): H 8.825 8.825 9.142 -0.317 RESID 20 (S): N 122.965 122.965 122.333 0.632 RESID 20 (S): HA 5.245 5.245 4.868 0.377 RESID 20 (S): CA 59.856 59.856 58.632 1.224 RESID 20 (S): CB 64.041 64.041 62.914 1.127 RESID 20 (S): H 8.854 8.854 8.818 0.036 RESID 21 (Y): N 120.834 120.834 123.763 -2.929 RESID 21 (Y): HA 4.680 4.680 5.167 -0.487 RESID 21 (Y): CA 55.689 55.689 54.379 1.310 RESID 21 (Y): CB 39.738 39.738 39.496 0.242 RESID 21 (Y): H 8.840 8.840 8.709 0.131 RESID 22 (Y): N 118.070 118.070 115.846 2.224 RESID 22 (Y): HA 5.199 5.199 5.614 -0.415 RESID 22 (Y): CA 57.585 57.585 56.199 1.386 RESID 22 (Y): CB 40.891 40.891 41.910 -1.019 RESID 22 (Y): H 9.009 9.009 7.820 1.189 RESID 23 (V): N 124.250 124.250 120.301 3.949 RESID 23 (V): HA 4.206 4.206 3.991 0.215 RESID 23 (V): CA 61.003 61.003 59.088 1.915 RESID 23 (V): CB 34.173 34.173 35.004 -0.831 RESID 23 (V): H 9.292 9.292 8.672 0.620 RESID 24 (D): N 125.668 125.668 130.206 -4.538 RESID 24 (D): HA 3.701 3.701 4.654 -0.953 RESID 24 (D): CA 51.144 51.144 54.047 -2.903 RESID 24 (D): CB 39.002 39.002 41.061 -2.059 RESID 24 (D): H 8.200 8.200 8.217 -0.017 RESID 25 (H): N 124.047 124.047 122.780 1.267 RESID 25 (H): HA 4.270 4.270 4.354 -0.084 RESID 25 (H): CA 58.737 58.737 59.116 -0.379 RESID 25 (H): CB 30.261 30.261 30.095 0.167 RESID 25 (H): H 8.789 8.789 8.557 0.232 RESID 26 (N): N 117.400 117.400 118.145 -0.745 RESID 26 (N): HA 4.440 4.440 4.514 -0.074 RESID 26 (N): CA 55.692 55.692 56.478 -0.786 RESID 26 (N): CB 38.236 38.236 38.311 -0.075 RESID 26 (N): H 8.300 8.300 8.565 -0.265 RESID 27 (S): N 111.903 111.903 112.943 -1.040 RESID 27 (S): HA 4.282 4.282 4.533 -0.251 RESID 27 (S): CA 57.983 57.983 58.077 -0.094 RESID 27 (S): CB 64.052 64.052 63.507 0.545 RESID 27 (S): H 6.846 6.846 8.024 -1.178 RESID 28 (K): N 120.494 120.494 118.258 2.236 RESID 28 (K): HA 4.135 4.135 4.085 0.050 RESID 28 (K): CA 56.838 56.838 57.532 -0.694 RESID 28 (K): CB 28.368 28.368 29.856 -1.488 RESID 28 (K): H 7.710 7.710 7.959 -0.249 RESID 29 (T): N 110.416 110.416 109.571 0.845 RESID 29 (T): HA 4.680 4.680 4.388 0.292 RESID 29 (T): CA 60.400 60.400 59.640 0.760 RESID 29 (T): CB 72.000 72.000 71.534 0.466 RESID 29 (T): H 7.247 7.247 7.211 0.036 RESID 30 (T): N 112.268 112.268 114.537 -2.269 RESID 30 (T): HA 5.457 5.457 4.127 1.330 RESID 30 (T): CA 59.600 59.600 59.986 -0.386 RESID 30 (T): CB 71.800 71.800 70.306 1.494 RESID 30 (T): H 8.117 8.117 7.871 0.246 RESID 31 (T): N 115.637 115.637 119.361 -3.724 RESID 31 (T): HA 4.758 4.758 4.496 0.262 RESID 31 (T): CA 59.477 59.477 58.909 0.568 RESID 31 (T): CB 69.375 69.375 69.622 -0.247 RESID 31 (T): H 9.118 9.118 8.170 0.948 RESID 32 (W): N 126.550 126.550 120.726 5.824 RESID 32 (W): HA 5.180 5.180 4.858 0.322 RESID 32 (W): CA 58.400 58.400 55.920 2.480 RESID 32 (W): CB 31.404 31.404 29.390 2.014 RESID 32 (W): H 8.773 8.773 7.329 1.444 RESID 33 (S): N 117.395 117.395 116.157 1.238 RESID 33 (S): HA 4.540 4.540 4.456 0.084 RESID 33 (S): CA 58.340 58.340 59.040 -0.700 RESID 33 (S): CB 63.660 63.660 64.402 -0.742 RESID 33 (S): H 8.597 8.597 8.477 0.120 RESID 34 (K): N 130.255 130.255 126.035 4.220 RESID 34 (K): HA 2.720 2.720 4.519 -1.799 RESID 34 (K): CA 54.550 54.550 56.909 -2.359 RESID 34 (K): CB 32.920 32.920 32.805 0.115 RESID 34 (K): H 8.356 8.356 9.162 -0.806 RESID 35 (P): HA 4.046 4.046 4.804 -0.758 RESID 35 (P): CA 62.149 62.149 64.126 -1.977 RESID 35 (P): CB 31.402 31.402 31.727 -0.325 RESID 36 (T): N 114.635 114.635 113.988 0.647 RESID 36 (T): HA 4.132 4.132 4.685 -0.553 RESID 36 (T): CA 61.022 61.022 61.139 -0.117 RESID 36 (T): CB 70.111 70.111 68.756 1.355 RESID 36 (T): H 7.920 7.920 8.266 -0.346 RESID 37 (M): N 123.471 123.471 122.289 1.182 RESID 37 (M): HA 4.380 4.380 4.723 -0.343 RESID 37 (M): CA 55.304 55.304 54.444 0.860 RESID 37 (M): CB 32.931 32.931 34.963 -2.032 RESID 37 (M): H 8.335 8.335 7.811 0.524 RESID 38 (E): N 123.085 123.085 121.809 1.276 RESID 38 (E): HA 4.380 4.380 4.315 0.065 RESID 38 (E): CA 55.676 55.676 56.751 -1.075 RESID 38 (E): CB 29.896 29.896 29.155 0.741 RESID 38 (E): H 8.355 8.355 8.359 -0.004 N HA C CA CB H RESID 6 (L): -4.077 0.147 ----- 0.518 -0.460 -0.026 RESID 7 (P): ----- 0.469 ----- -0.210 -0.814 ----- RESID 8 (P): ----- 0.243 ----- -0.297 0.367 ----- RESID 9 (G): 2.878 ----- ----- 0.924 ----- 0.656 RESID 10 (W): -2.166 0.618 ----- -0.040 2.128 -0.287 RESID 11 (E): -0.914 -0.075 ----- 0.470 1.036 0.887 RESID 12 (E): 5.249 -0.458 ----- -0.652 0.063 0.163 RESID 13 (K): 4.581 -0.267 ----- -0.900 -0.637 -0.529 RESID 14 (Q): -0.593 0.545 ----- 0.763 0.711 -0.409 RESID 15 (D): 5.231 0.580 ----- -0.060 -1.012 1.219 RESID 16 (D): 0.690 -0.177 ----- 1.315 -1.162 0.078 RESID 17 (R): 1.193 0.152 ----- -1.481 -0.905 -0.276 RESID 18 (G): 3.152 ----- ----- 1.027 ----- -0.226 RESID 19 (R): 3.587 -0.068 ----- 1.749 -0.762 -0.317 RESID 20 (S): 0.632 0.377 ----- 1.224 1.127 0.036 RESID 21 (Y): -2.929 -0.487 ----- 1.310 0.242 0.131 RESID 22 (Y): 2.224 -0.415 ----- 1.386 -1.019 1.189 RESID 23 (V): 3.949 0.215 ----- 1.915 -0.831 0.620 RESID 24 (D): -4.538 -0.953 ----- -2.903 -2.059 -0.017 RESID 25 (H): 1.267 -0.084 ----- -0.379 0.167 0.232 RESID 26 (N): -0.745 -0.074 ----- -0.786 -0.075 -0.265 RESID 27 (S): -1.040 -0.251 ----- -0.094 0.545 -1.178 RESID 28 (K): 2.236 0.050 ----- -0.694 -1.488 -0.249 RESID 29 (T): 0.845 0.292 ----- 0.760 0.466 0.036 RESID 30 (T): -2.269 1.330 ----- -0.386 1.494 0.246 RESID 31 (T): -3.724 0.262 ----- 0.568 -0.247 0.948 RESID 32 (W): 5.824 0.322 ----- 2.480 2.014 1.444 RESID 33 (S): 1.238 0.084 ----- -0.700 -0.742 0.120 RESID 34 (K): 4.220 -1.799 ----- -2.359 0.115 -0.806 RESID 35 (P): ----- -0.758 ----- -1.977 -0.325 ----- RESID 36 (T): 0.647 -0.553 ----- -0.117 1.355 -0.346 RESID 37 (M): 1.182 -0.343 ----- 0.860 -2.032 0.524 RESID 38 (E): 1.276 0.065 ----- -1.075 0.741 -0.004 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 30 Average Difference: -0.970 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.554 ppm Count: 31 Average Difference: 0.033 +/- 0.562 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: 1.205 ppm Count: 34 Average Difference: -0.084 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.061 ppm Count: 31 Average Difference: 0.065 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 30 Average Difference: -0.120 +/- 0.603 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.251 45.251 44.485 0.766 RESID 6 (L): N 121.542 121.542 124.118 -2.576 RESID 6 (L): HA 4.563 4.563 4.457 0.106 RESID 6 (L): CA 52.284 52.284 53.100 -0.816 RESID 6 (L): CB 42.398 42.398 42.160 0.238 RESID 6 (L): H 7.983 7.983 7.552 0.431 RESID 7 (P): HA 4.758 4.758 4.553 0.205 RESID 7 (P): CA 61.200 61.200 61.273 -0.073 RESID 7 (P): CB 29.700 29.700 30.797 -1.097 RESID 8 (P): HA 4.472 4.472 4.303 0.169 RESID 8 (P): CA 64.042 64.042 64.534 -0.492 RESID 8 (P): CB 31.788 31.788 31.172 0.616 RESID 9 (G): N 113.830 113.830 110.866 2.964 RESID 9 (G): CA 45.830 45.830 44.920 0.910 RESID 9 (G): H 9.018 9.018 8.418 0.600 RESID 10 (W): N 118.923 118.923 121.367 -2.444 RESID 10 (W): HA 6.000 6.000 5.347 0.653 RESID 10 (W): CA 56.292 56.292 56.417 -0.125 RESID 10 (W): CB 32.169 32.169 29.920 2.249 RESID 10 (W): H 7.694 7.694 8.141 -0.447 RESID 11 (E): N 121.415 121.415 124.725 -3.310 RESID 11 (E): HA 4.758 4.758 4.844 -0.086 RESID 11 (E): CA 55.098 55.098 54.164 0.934 RESID 11 (E): CB 35.184 35.184 34.015 1.169 RESID 11 (E): H 9.367 9.367 8.733 0.634 RESID 12 (E): N 126.940 126.940 126.052 0.888 RESID 12 (E): HA 4.665 4.665 4.800 -0.135 RESID 12 (E): CA 54.945 54.945 55.541 -0.596 RESID 12 (E): CB 31.795 31.795 30.556 1.238 RESID 12 (E): H 8.873 8.873 8.893 -0.020 RESID 13 (K): N 128.576 128.576 125.376 3.200 RESID 13 (K): HA 4.376 4.376 4.623 -0.247 RESID 13 (K): CA 54.167 54.167 54.184 -0.016 RESID 13 (K): CB 35.960 35.960 36.995 -1.035 RESID 13 (K): H 8.418 8.418 8.449 -0.031 RESID 14 (Q): N 116.724 116.724 116.782 -0.058 RESID 14 (Q): HA 5.366 5.366 4.975 0.391 RESID 14 (Q): CA 54.560 54.560 53.608 0.952 RESID 14 (Q): CB 32.540 32.540 32.517 0.023 RESID 14 (Q): H 7.901 7.901 8.261 -0.360 RESID 15 (D): N 124.800 124.800 121.626 3.174 RESID 15 (D): HA 4.855 4.855 4.816 0.039 RESID 15 (D): CA 52.600 52.600 53.327 -0.727 RESID 15 (D): CB 40.903 40.903 41.688 -0.785 RESID 15 (D): H 9.127 9.127 8.404 0.723 RESID 16 (D): N 117.818 117.818 118.197 -0.379 RESID 16 (D): HA 4.423 4.423 4.454 -0.031 RESID 16 (D): CA 56.194 56.194 56.334 -0.140 RESID 16 (D): CB 39.800 39.800 40.805 -1.005 RESID 16 (D): H 8.524 8.524 8.549 -0.025 RESID 17 (R): N 119.990 119.990 117.448 2.542 RESID 17 (R): HA 4.490 4.490 4.360 0.130 RESID 17 (R): CA 55.300 55.300 56.474 -1.174 RESID 17 (R): CB 30.600 30.600 30.844 -0.244 RESID 17 (R): H 8.229 8.229 8.858 -0.629 RESID 18 (G): N 109.964 109.964 107.489 2.475 RESID 18 (G): CA 45.430 45.430 44.711 0.719 RESID 18 (G): H 8.140 8.140 7.830 0.310 RESID 19 (R): N 124.871 124.871 119.862 5.009 RESID 19 (R): HA 4.457 4.457 4.426 0.031 RESID 19 (R): CA 56.063 56.063 53.998 2.066 RESID 19 (R): CB 31.027 31.027 31.555 -0.528 RESID 19 (R): H 8.825 8.825 7.596 1.229 RESID 20 (S): N 122.965 122.965 122.686 0.279 RESID 20 (S): HA 5.245 5.245 4.895 0.350 RESID 20 (S): CA 59.856 59.856 59.051 0.805 RESID 20 (S): CB 64.041 64.041 63.055 0.986 RESID 20 (S): H 8.854 8.854 8.577 0.277 RESID 21 (Y): N 120.834 120.834 124.217 -3.383 RESID 21 (Y): HA 4.680 4.680 4.994 -0.314 RESID 21 (Y): CA 55.689 55.689 54.998 0.691 RESID 21 (Y): CB 39.738 39.738 39.384 0.354 RESID 21 (Y): H 8.840 8.840 8.480 0.360 RESID 22 (Y): N 118.070 118.070 117.635 0.435 RESID 22 (Y): HA 5.199 5.199 5.493 -0.294 RESID 22 (Y): CA 57.585 57.585 56.912 0.673 RESID 22 (Y): CB 40.891 40.891 41.800 -0.909 RESID 22 (Y): H 9.009 9.009 8.379 0.630 RESID 23 (V): N 124.250 124.250 122.024 2.226 RESID 23 (V): HA 4.206 4.206 4.394 -0.188 RESID 23 (V): CA 61.003 61.003 59.785 1.218 RESID 23 (V): CB 34.173 34.173 34.057 0.116 RESID 23 (V): H 9.292 9.292 9.253 0.039 RESID 24 (D): N 125.668 125.668 129.602 -3.934 RESID 24 (D): HA 3.701 3.701 4.602 -0.901 RESID 24 (D): CA 51.144 51.144 52.614 -1.470 RESID 24 (D): CB 39.002 39.002 40.239 -1.237 RESID 24 (D): H 8.200 8.200 8.054 0.146 RESID 25 (H): N 124.047 124.047 123.669 0.378 RESID 25 (H): HA 4.270 4.270 4.287 -0.017 RESID 25 (H): CA 58.737 58.737 59.849 -1.112 RESID 25 (H): CB 30.261 30.261 30.052 0.209 RESID 25 (H): H 8.789 8.789 8.659 0.130 RESID 26 (N): N 117.400 117.400 119.191 -1.791 RESID 26 (N): HA 4.440 4.440 4.508 -0.068 RESID 26 (N): CA 55.692 55.692 55.968 -0.275 RESID 26 (N): CB 38.236 38.236 37.142 1.094 RESID 26 (N): H 8.300 8.300 8.430 -0.130 RESID 27 (S): N 111.903 111.903 115.165 -3.262 RESID 27 (S): HA 4.282 4.282 4.436 -0.154 RESID 27 (S): CA 57.983 57.983 59.572 -1.589 RESID 27 (S): CB 64.052 64.052 63.745 0.307 RESID 27 (S): H 6.846 6.846 7.834 -0.988 RESID 28 (K): N 120.494 120.494 115.740 4.754 RESID 28 (K): HA 4.135 4.135 4.061 0.074 RESID 28 (K): CA 56.838 56.838 57.279 -0.441 RESID 28 (K): CB 28.368 28.368 29.577 -1.209 RESID 28 (K): H 7.710 7.710 7.811 -0.101 RESID 29 (T): N 110.416 110.416 113.293 -2.877 RESID 29 (T): HA 4.680 4.680 4.634 0.046 RESID 29 (T): CA 60.400 60.400 60.249 0.151 RESID 29 (T): CB 72.000 72.000 71.353 0.647 RESID 29 (T): H 7.247 7.247 7.883 -0.636 RESID 30 (T): N 112.268 112.268 115.348 -3.080 RESID 30 (T): HA 5.457 5.457 4.669 0.788 RESID 30 (T): CA 59.600 59.600 61.434 -1.833 RESID 30 (T): CB 71.800 71.800 69.935 1.865 RESID 30 (T): H 8.117 8.117 8.111 0.006 RESID 31 (T): N 115.637 115.637 121.746 -6.109 RESID 31 (T): HA 4.758 4.758 4.545 0.213 RESID 31 (T): CA 59.477 59.477 61.560 -2.083 RESID 31 (T): CB 69.375 69.375 70.200 -0.825 RESID 31 (T): H 9.118 9.118 8.259 0.859 RESID 32 (W): N 126.550 126.550 125.461 1.089 RESID 32 (W): HA 5.180 5.180 5.240 -0.060 RESID 32 (W): CA 58.400 58.400 56.560 1.840 RESID 32 (W): CB 31.404 31.404 28.876 2.528 RESID 32 (W): H 8.773 8.773 8.517 0.256 RESID 33 (S): N 117.395 117.395 120.145 -2.750 RESID 33 (S): HA 4.540 4.540 4.508 0.032 RESID 33 (S): CA 58.340 58.340 56.683 1.657 RESID 33 (S): CB 63.660 63.660 65.688 -2.028 RESID 33 (S): H 8.597 8.597 8.249 0.348 RESID 34 (K): N 130.255 130.255 123.040 7.215 RESID 34 (K): HA 2.720 2.720 4.544 -1.824 RESID 34 (K): CA 54.550 54.550 55.066 -0.517 RESID 34 (K): CB 32.920 32.920 31.713 1.207 RESID 34 (K): H 8.356 8.356 8.391 -0.035 RESID 35 (P): HA 4.046 4.046 3.874 0.172 RESID 35 (P): CA 62.149 62.149 61.870 0.279 RESID 35 (P): CB 31.402 31.402 32.048 -0.646 RESID 36 (T): N 114.635 114.635 111.129 3.506 RESID 36 (T): HA 4.132 4.132 4.370 -0.238 RESID 36 (T): CA 61.022 61.022 60.732 0.290 RESID 36 (T): CB 70.111 70.111 70.078 0.033 RESID 36 (T): H 7.920 7.920 7.592 0.328 RESID 37 (M): N 123.471 123.471 120.976 2.495 RESID 37 (M): HA 4.380 4.380 4.615 -0.235 RESID 37 (M): CA 55.304 55.304 54.854 0.450 RESID 37 (M): CB 32.931 32.931 33.732 -0.801 RESID 37 (M): H 8.335 8.335 8.281 0.054 RESID 38 (E): N 123.085 123.085 124.626 -1.541 RESID 38 (E): HA 4.380 4.380 4.372 0.008 RESID 38 (E): CA 55.676 55.676 56.322 -0.646 RESID 38 (E): CB 29.896 29.896 28.798 1.098 RESID 38 (E): H 8.355 8.355 8.679 -0.324 N HA C CA CB H RESID 6 (L): -2.576 0.106 ----- -0.816 0.238 0.431 RESID 7 (P): ----- 0.205 ----- -0.073 -1.097 ----- RESID 8 (P): ----- 0.169 ----- -0.492 0.616 ----- RESID 9 (G): 2.964 ----- ----- 0.910 ----- 0.600 RESID 10 (W): -2.444 0.653 ----- -0.125 2.249 -0.447 RESID 11 (E): -3.310 -0.086 ----- 0.934 1.169 0.634 RESID 12 (E): 0.888 -0.135 ----- -0.596 1.238 -0.020 RESID 13 (K): 3.200 -0.247 ----- -0.016 -1.035 -0.031 RESID 14 (Q): -0.058 0.391 ----- 0.952 0.023 -0.360 RESID 15 (D): 3.174 0.039 ----- -0.727 -0.785 0.723 RESID 16 (D): -0.379 -0.031 ----- -0.140 -1.005 -0.025 RESID 17 (R): 2.542 0.130 ----- -1.174 -0.244 -0.629 RESID 18 (G): 2.475 ----- ----- 0.719 ----- 0.310 RESID 19 (R): 5.009 0.031 ----- 2.066 -0.528 1.229 RESID 20 (S): 0.279 0.350 ----- 0.805 0.986 0.277 RESID 21 (Y): -3.383 -0.314 ----- 0.691 0.354 0.360 RESID 22 (Y): 0.435 -0.294 ----- 0.673 -0.909 0.630 RESID 23 (V): 2.226 -0.188 ----- 1.218 0.116 0.039 RESID 24 (D): -3.934 -0.901 ----- -1.470 -1.237 0.146 RESID 25 (H): 0.378 -0.017 ----- -1.112 0.209 0.130 RESID 26 (N): -1.791 -0.068 ----- -0.275 1.094 -0.130 RESID 27 (S): -3.262 -0.154 ----- -1.589 0.307 -0.988 RESID 28 (K): 4.754 0.074 ----- -0.441 -1.209 -0.101 RESID 29 (T): -2.877 0.046 ----- 0.151 0.647 -0.636 RESID 30 (T): -3.080 0.788 ----- -1.833 1.865 0.006 RESID 31 (T): -6.109 0.213 ----- -2.083 -0.825 0.859 RESID 32 (W): 1.089 -0.060 ----- 1.840 2.528 0.256 RESID 33 (S): -2.750 0.032 ----- 1.657 -2.028 0.348 RESID 34 (K): 7.215 -1.824 ----- -0.517 1.207 -0.035 RESID 35 (P): ----- 0.172 ----- 0.279 -0.646 ----- RESID 36 (T): 3.506 -0.238 ----- 0.290 0.033 0.328 RESID 37 (M): 2.495 -0.235 ----- 0.450 -0.801 0.054 RESID 38 (E): -1.541 0.008 ----- -0.646 1.098 -0.324 DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 30 Average Difference: -0.171 +/- 3.194 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 31 Average Difference: 0.045 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 34 Average Difference: -0.008 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 31 Average Difference: -0.117 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 30 Average Difference: -0.121 +/- 0.476 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (G): CA 45.251 45.251 45.214 0.037 RESID 6 (L): N 121.542 121.542 117.400 4.142 RESID 6 (L): HA 4.563 4.563 4.770 -0.207 RESID 6 (L): CA 52.284 52.284 50.665 1.619 RESID 6 (L): CB 42.398 42.398 41.903 0.495 RESID 6 (L): H 7.983 7.983 7.350 0.633 RESID 7 (P): HA 4.758 4.758 4.586 0.172 RESID 7 (P): CA 61.200 61.200 61.047 0.153 RESID 7 (P): CB 29.700 29.700 30.466 -0.766 RESID 8 (P): HA 4.472 4.472 4.307 0.165 RESID 8 (P): CA 64.042 64.042 64.128 -0.086 RESID 8 (P): CB 31.788 31.788 31.561 0.227 RESID 9 (G): N 113.830 113.830 111.239 2.591 RESID 9 (G): CA 45.830 45.830 44.986 0.845 RESID 9 (G): H 9.018 9.018 8.550 0.468 RESID 10 (W): N 118.923 118.923 120.073 -1.150 RESID 10 (W): HA 6.000 6.000 5.620 0.380 RESID 10 (W): CA 56.292 56.292 55.500 0.792 RESID 10 (W): CB 32.169 32.169 31.372 0.797 RESID 10 (W): H 7.694 7.694 8.052 -0.358 RESID 11 (E): N 121.415 121.415 121.148 0.267 RESID 11 (E): HA 4.758 4.758 4.833 -0.075 RESID 11 (E): CA 55.098 55.098 54.062 1.036 RESID 11 (E): CB 35.184 35.184 33.837 1.347 RESID 11 (E): H 9.367 9.367 8.664 0.703 RESID 12 (E): N 126.940 126.940 124.517 2.423 RESID 12 (E): HA 4.665 4.665 4.730 -0.065 RESID 12 (E): CA 54.945 54.945 56.360 -1.415 RESID 12 (E): CB 31.795 31.795 30.571 1.224 RESID 12 (E): H 8.873 8.873 8.753 0.120 RESID 13 (K): N 128.576 128.576 122.986 5.590 RESID 13 (K): HA 4.376 4.376 4.411 -0.035 RESID 13 (K): CA 54.167 54.167 53.746 0.421 RESID 13 (K): CB 35.960 35.960 36.630 -0.671 RESID 13 (K): H 8.418 8.418 8.349 0.069 RESID 14 (Q): N 116.724 116.724 120.380 -3.656 RESID 14 (Q): HA 5.366 5.366 4.782 0.584 RESID 14 (Q): CA 54.560 54.560 54.286 0.274 RESID 14 (Q): CB 32.540 32.540 30.400 2.140 RESID 14 (Q): H 7.901 7.901 8.234 -0.333 RESID 15 (D): N 124.800 124.800 120.187 4.613 RESID 15 (D): HA 4.855 4.855 4.860 -0.005 RESID 15 (D): CA 52.600 52.600 53.449 -0.849 RESID 15 (D): CB 40.903 40.903 42.008 -1.105 RESID 15 (D): H 9.127 9.127 8.231 0.896 RESID 16 (D): N 117.818 117.818 117.015 0.803 RESID 16 (D): HA 4.423 4.423 4.486 -0.063 RESID 16 (D): CA 56.194 56.194 56.211 -0.016 RESID 16 (D): CB 39.800 39.800 41.042 -1.242 RESID 16 (D): H 8.524 8.524 8.489 0.035 RESID 17 (R): N 119.990 119.990 116.739 3.251 RESID 17 (R): HA 4.490 4.490 4.483 0.007 RESID 17 (R): CA 55.300 55.300 55.418 -0.118 RESID 17 (R): CB 30.600 30.600 31.240 -0.640 RESID 17 (R): H 8.229 8.229 8.578 -0.349 RESID 18 (G): N 109.964 109.964 108.332 1.632 RESID 18 (G): CA 45.430 45.430 44.851 0.579 RESID 18 (G): H 8.140 8.140 8.489 -0.349 RESID 19 (R): N 124.871 124.871 121.586 3.285 RESID 19 (R): HA 4.457 4.457 4.672 -0.215 RESID 19 (R): CA 56.063 56.063 53.881 2.182 RESID 19 (R): CB 31.027 31.027 31.255 -0.228 RESID 19 (R): H 8.825 8.825 9.426 -0.601 RESID 20 (S): N 122.965 122.965 122.959 0.006 RESID 20 (S): HA 5.245 5.245 4.299 0.946 RESID 20 (S): CA 59.856 59.856 59.126 0.730 RESID 20 (S): CB 64.041 64.041 62.802 1.239 RESID 20 (S): H 8.854 8.854 8.913 -0.059 RESID 21 (Y): N 120.834 120.834 122.960 -2.126 RESID 21 (Y): HA 4.680 4.680 4.112 0.568 RESID 21 (Y): CA 55.689 55.689 54.376 1.313 RESID 21 (Y): CB 39.738 39.738 39.564 0.174 RESID 21 (Y): H 8.840 8.840 8.308 0.532 RESID 22 (Y): N 118.070 118.070 116.298 1.772 RESID 22 (Y): HA 5.199 5.199 5.737 -0.538 RESID 22 (Y): CA 57.585 57.585 55.934 1.651 RESID 22 (Y): CB 40.891 40.891 41.272 -0.381 RESID 22 (Y): H 9.009 9.009 8.023 0.986 RESID 23 (V): N 124.250 124.250 121.441 2.809 RESID 23 (V): HA 4.206 4.206 4.826 -0.620 RESID 23 (V): CA 61.003 61.003 58.962 2.041 RESID 23 (V): CB 34.173 34.173 35.091 -0.918 RESID 23 (V): H 9.292 9.292 8.690 0.602 RESID 24 (D): N 125.668 125.668 128.529 -2.861 RESID 24 (D): HA 3.701 3.701 4.499 -0.798 RESID 24 (D): CA 51.144 51.144 52.861 -1.717 RESID 24 (D): CB 39.002 39.002 42.198 -3.196 RESID 24 (D): H 8.200 8.200 8.217 -0.017 RESID 25 (H): N 124.047 124.047 124.530 -0.483 RESID 25 (H): HA 4.270 4.270 4.432 -0.162 RESID 25 (H): CA 58.737 58.737 58.304 0.433 RESID 25 (H): CB 30.261 30.261 29.994 0.267 RESID 25 (H): H 8.789 8.789 8.630 0.159 RESID 26 (N): N 117.400 117.400 116.895 0.505 RESID 26 (N): HA 4.440 4.440 4.678 -0.238 RESID 26 (N): CA 55.692 55.692 55.096 0.596 RESID 26 (N): CB 38.236 38.236 39.067 -0.831 RESID 26 (N): H 8.300 8.300 8.639 -0.339 RESID 27 (S): N 111.903 111.903 113.484 -1.581 RESID 27 (S): HA 4.282 4.282 4.518 -0.236 RESID 27 (S): CA 57.983 57.983 58.461 -0.478 RESID 27 (S): CB 64.052 64.052 64.079 -0.027 RESID 27 (S): H 6.846 6.846 8.971 -2.125 RESID 28 (K): N 120.494 120.494 118.289 2.205 RESID 28 (K): HA 4.135 4.135 4.077 0.058 RESID 28 (K): CA 56.838 56.838 57.129 -0.291 RESID 28 (K): CB 28.368 28.368 29.565 -1.197 RESID 28 (K): H 7.710 7.710 7.776 -0.066 RESID 29 (T): N 110.416 110.416 115.190 -4.774 RESID 29 (T): HA 4.680 4.680 4.428 0.252 RESID 29 (T): CA 60.400 60.400 60.731 -0.331 RESID 29 (T): CB 72.000 72.000 71.850 0.150 RESID 29 (T): H 7.247 7.247 7.856 -0.609 RESID 30 (T): N 112.268 112.268 120.667 -8.399 RESID 30 (T): HA 5.457 5.457 4.246 1.211 RESID 30 (T): CA 59.600 59.600 61.552 -1.952 RESID 30 (T): CB 71.800 71.800 68.771 3.029 RESID 30 (T): H 8.117 8.117 8.365 -0.248 RESID 31 (T): N 115.637 115.637 122.831 -7.194 RESID 31 (T): HA 4.758 4.758 4.572 0.186 RESID 31 (T): CA 59.477 59.477 61.111 -1.634 RESID 31 (T): CB 69.375 69.375 70.155 -0.780 RESID 31 (T): H 9.118 9.118 8.599 0.519 RESID 32 (W): N 126.550 126.550 129.288 -2.738 RESID 32 (W): HA 5.180 5.180 5.115 0.065 RESID 32 (W): CA 58.400 58.400 56.130 2.270 RESID 32 (W): CB 31.404 31.404 29.957 1.447 RESID 32 (W): H 8.773 8.773 8.804 -0.031 RESID 33 (S): N 117.395 117.395 120.486 -3.091 RESID 33 (S): HA 4.540 4.540 4.940 -0.400 RESID 33 (S): CA 58.340 58.340 57.546 0.794 RESID 33 (S): CB 63.660 63.660 65.874 -2.214 RESID 33 (S): H 8.597 8.597 8.448 0.149 RESID 34 (K): N 130.255 130.255 124.350 5.905 RESID 34 (K): HA 2.720 2.720 4.699 -1.979 RESID 34 (K): CA 54.550 54.550 53.404 1.146 RESID 34 (K): CB 32.920 32.920 32.510 0.410 RESID 34 (K): H 8.356 8.356 8.602 -0.246 RESID 35 (P): HA 4.046 4.046 4.304 -0.258 RESID 35 (P): CA 62.149 62.149 62.927 -0.778 RESID 35 (P): CB 31.402 31.402 31.606 -0.204 RESID 36 (T): N 114.635 114.635 121.905 -7.270 RESID 36 (T): HA 4.132 4.132 4.495 -0.363 RESID 36 (T): CA 61.022 61.022 63.016 -1.994 RESID 36 (T): CB 70.111 70.111 68.051 2.060 RESID 36 (T): H 7.920 7.920 8.548 -0.628 RESID 37 (M): N 123.471 123.471 121.019 2.452 RESID 37 (M): HA 4.380 4.380 4.420 -0.040 RESID 37 (M): CA 55.304 55.304 55.197 0.107 RESID 37 (M): CB 32.931 32.931 35.505 -2.575 RESID 37 (M): H 8.335 8.335 7.776 0.559 RESID 38 (E): N 123.085 123.085 123.365 -0.280 RESID 38 (E): HA 4.380 4.380 4.527 -0.147 RESID 38 (E): CA 55.676 55.676 56.289 -0.613 RESID 38 (E): CB 29.896 29.896 30.738 -0.842 RESID 38 (E): H 8.355 8.355 8.454 -0.099 N HA C CA CB H RESID 6 (L): 4.142 -0.207 ----- 1.619 0.495 0.633 RESID 7 (P): ----- 0.172 ----- 0.153 -0.766 ----- RESID 8 (P): ----- 0.165 ----- -0.086 0.227 ----- RESID 9 (G): 2.591 ----- ----- 0.845 ----- 0.468 RESID 10 (W): -1.150 0.380 ----- 0.792 0.797 -0.358 RESID 11 (E): 0.267 -0.075 ----- 1.036 1.347 0.703 RESID 12 (E): 2.423 -0.065 ----- -1.415 1.224 0.120 RESID 13 (K): 5.590 -0.035 ----- 0.421 -0.671 0.069 RESID 14 (Q): -3.656 0.584 ----- 0.274 2.140 -0.333 RESID 15 (D): 4.613 -0.005 ----- -0.849 -1.105 0.896 RESID 16 (D): 0.803 -0.063 ----- -0.016 -1.242 0.035 RESID 17 (R): 3.251 0.007 ----- -0.118 -0.640 -0.349 RESID 18 (G): 1.632 ----- ----- 0.579 ----- -0.349 RESID 19 (R): 3.285 -0.215 ----- 2.182 -0.228 -0.601 RESID 20 (S): 0.006 0.946 ----- 0.730 1.239 -0.059 RESID 21 (Y): -2.126 0.568 ----- 1.313 0.174 0.532 RESID 22 (Y): 1.772 -0.538 ----- 1.651 -0.381 0.986 RESID 23 (V): 2.809 -0.620 ----- 2.041 -0.918 0.602 RESID 24 (D): -2.861 -0.798 ----- -1.717 -3.196 -0.017 RESID 25 (H): -0.483 -0.162 ----- 0.433 0.267 0.159 RESID 26 (N): 0.505 -0.238 ----- 0.596 -0.831 -0.339 RESID 27 (S): -1.581 -0.236 ----- -0.478 -0.027 -2.125 RESID 28 (K): 2.205 0.058 ----- -0.291 -1.197 -0.066 RESID 29 (T): -4.774 0.252 ----- -0.331 0.150 -0.609 RESID 30 (T): -8.399 1.211 ----- -1.952 3.029 -0.248 RESID 31 (T): -7.194 0.186 ----- -1.634 -0.780 0.519 RESID 32 (W): -2.738 0.065 ----- 2.270 1.447 -0.031 RESID 33 (S): -3.091 -0.400 ----- 0.794 -2.214 0.149 RESID 34 (K): 5.905 -1.979 ----- 1.146 0.410 -0.246 RESID 35 (P): ----- -0.258 ----- -0.778 -0.204 ----- RESID 36 (T): -7.270 -0.363 ----- -1.994 2.060 -0.628 RESID 37 (M): 2.452 -0.040 ----- 0.107 -2.575 0.559 RESID 38 (E): -0.280 -0.147 ----- -0.613 -0.842 -0.099 DATA CS_STAT_INFO N RMS: 3.693 ppm Count: 30 Average Difference: 0.045 +/- 3.756 ppm DATA CS_STAT_INFO HA RMS: 0.544 ppm Count: 31 Average Difference: 0.060 +/- 0.550 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: 1.147 ppm Count: 34 Average Difference: -0.198 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 31 Average Difference: 0.091 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 30 Average Difference: 0.001 +/- 0.604 ppm