For BMRB entry 25151: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 120.508 -1.746 RESID 2 (N): HA 4.819 4.819 4.811 0.008 RESID 2 (N): CA 53.210 53.210 53.222 -0.012 RESID 2 (N): CB 39.095 39.095 39.091 0.004 RESID 2 (N): H 8.792 8.792 8.248 0.544 RESID 3 (D): N 120.996 120.996 119.285 1.711 RESID 3 (D): HA 4.650 4.650 4.720 -0.070 RESID 3 (D): CA 54.095 54.095 53.559 0.535 RESID 3 (D): CB 40.891 40.891 41.743 -0.852 RESID 3 (D): H 8.549 8.549 8.566 -0.017 RESID 4 (C): N 115.969 115.969 116.422 -0.453 RESID 4 (C): HA 4.881 4.881 5.542 -0.661 RESID 4 (C): CA 54.434 54.434 57.072 -2.639 RESID 4 (C): CB 43.435 43.435 31.128 12.307 RESID 4 (C): H 8.054 8.054 8.362 -0.308 RESID 5 (L): N 121.566 121.566 120.118 1.448 RESID 5 (L): HA 4.431 4.431 4.721 -0.290 RESID 5 (L): CA 54.531 54.531 53.519 1.012 RESID 5 (L): CB 43.281 43.281 44.817 -1.536 RESID 5 (L): H 8.540 8.540 8.312 0.228 RESID 6 (G): N 108.453 108.453 107.836 0.617 RESID 6 (G): CA 43.281 43.281 44.088 -0.807 RESID 6 (G): H 8.235 8.235 8.191 0.044 RESID 7 (F): N 118.965 118.965 120.026 -1.061 RESID 7 (F): HA 3.408 3.408 4.183 -0.775 RESID 7 (F): CA 60.606 60.606 57.966 2.640 RESID 7 (F): CB 39.531 39.531 40.611 -1.080 RESID 7 (F): H 8.202 8.202 8.224 -0.022 RESID 8 (W): N 120.031 120.031 119.272 0.759 RESID 8 (W): HA 3.839 3.839 3.797 0.042 RESID 8 (W): CA 58.047 58.047 57.429 0.618 RESID 8 (W): CB 27.800 27.800 27.487 0.313 RESID 8 (W): H 9.067 9.067 8.079 0.988 RESID 9 (S): N 117.187 117.187 115.235 1.952 RESID 9 (S): HA 4.445 4.445 4.716 -0.271 RESID 9 (S): CA 59.703 59.703 57.307 2.396 RESID 9 (S): CB 64.804 64.804 64.355 0.449 RESID 9 (S): H 8.165 8.165 7.577 0.588 RESID 10 (A): N 127.547 127.547 129.334 -1.787 RESID 10 (A): HA 4.914 4.914 4.454 0.460 RESID 10 (A): CA 53.122 53.122 52.832 0.290 RESID 10 (A): CB 18.895 18.895 19.124 -0.229 RESID 10 (A): H 8.713 8.713 8.762 -0.049 RESID 11 (C): N 116.934 116.934 118.157 -1.223 RESID 11 (C): HA 4.799 4.799 4.654 0.145 RESID 11 (C): CA 54.064 54.064 56.980 -2.916 RESID 11 (C): CB 45.772 45.772 30.522 15.250 RESID 11 (C): H 8.200 8.200 8.085 0.115 RESID 12 (N): N 119.371 119.371 118.328 1.043 RESID 12 (N): HA 5.125 5.125 5.191 -0.066 RESID 12 (N): CA 48.437 48.437 50.361 -1.924 RESID 12 (N): CB 40.234 40.234 41.113 -0.879 RESID 12 (N): H 9.125 9.125 8.208 0.917 RESID 13 (P): HA 3.977 3.977 4.466 -0.489 RESID 13 (P): CA 61.328 61.328 64.174 -2.846 RESID 13 (P): CB 32.031 32.031 32.402 -0.371 RESID 14 (K): N 113.430 113.430 117.549 -4.119 RESID 14 (K): HA 4.228 4.228 4.398 -0.170 RESID 14 (K): CA 56.365 56.365 56.682 -0.317 RESID 14 (K): CB 32.266 32.266 32.701 -0.435 RESID 14 (K): H 7.648 7.648 8.200 -0.552 RESID 15 (N): N 119.066 119.066 117.700 1.366 RESID 15 (N): HA 4.642 4.642 4.801 -0.159 RESID 15 (N): CA 52.629 52.629 52.436 0.193 RESID 15 (N): CB 37.891 37.891 39.158 -1.267 RESID 15 (N): H 7.562 7.562 7.757 -0.195 RESID 16 (D): N 124.551 124.551 124.079 0.472 RESID 16 (D): HA 4.135 4.135 4.575 -0.440 RESID 16 (D): CA 55.902 55.902 54.699 1.203 RESID 16 (D): CB 41.930 41.930 40.645 1.285 RESID 16 (D): H 8.618 8.618 8.401 0.217 RESID 17 (K): N 127.750 127.750 124.871 2.879 RESID 17 (K): HA 4.669 4.669 4.586 0.083 RESID 17 (K): CB 31.094 31.094 32.016 -0.922 RESID 17 (K): H 7.913 7.913 8.485 -0.572 RESID 18 (C): N 122.012 122.012 117.236 4.776 RESID 18 (C): HA 4.979 4.979 4.365 0.614 RESID 18 (C): CA 56.883 56.883 60.113 -3.230 RESID 18 (C): CB 39.062 39.062 27.429 11.633 RESID 18 (C): H 9.343 9.343 7.593 1.750 RESID 19 (C): N 120.742 120.742 119.861 0.881 RESID 19 (C): HA 4.441 4.441 4.531 -0.090 RESID 19 (C): CA 54.765 54.765 57.737 -2.972 RESID 19 (C): CB 41.641 41.641 30.993 10.648 RESID 19 (C): H 9.347 9.347 8.385 0.962 RESID 20 (A): N 119.473 119.473 123.876 -4.403 RESID 20 (A): HA 4.116 4.116 3.946 0.170 RESID 20 (A): CA 54.527 54.527 53.255 1.272 RESID 20 (A): CB 18.907 18.907 17.868 1.039 RESID 20 (A): H 8.087 8.087 8.579 -0.491 RESID 21 (N): N 112.414 112.414 111.433 0.981 RESID 21 (N): HA 4.332 4.332 4.303 0.029 RESID 21 (N): CA 55.234 55.234 53.536 1.698 RESID 21 (N): CB 37.188 37.188 36.765 0.423 RESID 21 (N): H 8.660 8.660 8.468 0.192 RESID 22 (L): N 121.250 121.250 118.077 3.173 RESID 22 (L): HA 5.038 5.038 3.920 1.118 RESID 22 (L): CA 53.078 53.078 55.388 -2.310 RESID 22 (L): CB 45.118 45.118 42.497 2.621 RESID 22 (L): H 8.407 8.407 7.767 0.640 RESID 23 (V): N 116.883 116.883 116.963 -0.080 RESID 23 (V): HA 4.446 4.446 4.316 0.130 RESID 23 (V): CA 59.815 59.815 60.184 -0.369 RESID 23 (V): CB 35.547 35.547 35.681 -0.134 RESID 23 (V): H 9.184 9.184 8.002 1.182 RESID 24 (C): N 126.988 126.988 128.493 -1.505 RESID 24 (C): HA 4.569 4.569 5.166 -0.597 RESID 24 (C): CA 55.881 55.881 57.158 -1.277 RESID 24 (C): CB 38.345 38.345 25.707 12.638 RESID 24 (C): H 9.743 9.743 8.726 1.017 RESID 25 (S): N 123.484 123.484 122.779 0.705 RESID 25 (S): HA 4.452 4.452 4.529 -0.077 RESID 25 (S): CA 57.812 57.812 58.992 -1.181 RESID 25 (S): CB 63.906 63.906 64.350 -0.444 RESID 25 (S): H 8.338 8.338 8.612 -0.274 RESID 26 (S): N 125.516 125.516 124.607 0.909 RESID 26 (S): HA 3.868 3.868 4.354 -0.486 RESID 26 (S): CA 64.609 64.609 60.451 4.158 RESID 26 (S): CB 62.477 62.477 63.163 -0.686 RESID 26 (S): H 8.983 8.983 8.919 0.064 RESID 27 (K): N 119.269 119.269 121.536 -2.267 RESID 27 (K): HA 4.040 4.040 4.278 -0.238 RESID 27 (K): CA 57.839 57.839 57.315 0.524 RESID 27 (K): CB 33.203 33.203 32.789 0.414 RESID 27 (K): H 7.650 7.650 7.555 0.095 RESID 28 (H): N 112.008 112.008 116.158 -4.150 RESID 28 (H): HA 4.122 4.122 4.256 -0.134 RESID 28 (H): CA 55.436 55.436 56.669 -1.233 RESID 28 (H): CB 28.273 28.273 29.811 -1.538 RESID 28 (H): H 6.929 6.929 7.649 -0.720 RESID 29 (K): N 115.258 115.258 116.670 -1.412 RESID 29 (K): HA 3.838 3.838 4.190 -0.352 RESID 29 (K): CA 57.812 57.812 56.988 0.824 RESID 29 (K): CB 27.813 27.813 29.975 -2.162 RESID 29 (K): H 8.153 8.153 8.216 -0.063 RESID 30 (W): N 112.008 112.008 115.163 -3.155 RESID 30 (W): HA 5.802 5.802 5.281 0.521 RESID 30 (W): CA 54.328 54.328 53.816 0.512 RESID 30 (W): CB 31.118 31.118 30.265 0.853 RESID 30 (W): H 6.910 6.910 8.061 -1.151 RESID 31 (C): N 120.387 120.387 122.479 -2.092 RESID 31 (C): HA 4.983 4.983 4.982 0.001 RESID 31 (C): CA 54.779 54.779 58.560 -3.781 RESID 31 (C): CB 39.558 39.558 24.933 14.625 RESID 31 (C): H 8.581 8.581 8.767 -0.186 RESID 32 (K): N 122.824 122.824 124.532 -1.708 RESID 32 (K): HA 4.480 4.480 3.842 0.638 RESID 32 (K): CA 53.776 53.776 53.245 0.531 RESID 32 (K): CB 34.141 34.141 33.755 0.386 RESID 32 (K): H 9.326 9.326 8.413 0.913 RESID 33 (G): N 106.828 106.828 105.952 0.876 RESID 33 (G): CA 45.854 45.854 43.873 1.981 RESID 33 (G): H 8.424 8.424 8.251 0.173 RESID 34 (K): N 122.367 122.367 125.513 -3.146 RESID 34 (K): HA 4.085 4.085 4.132 -0.047 RESID 34 (K): CA 57.811 57.811 56.645 1.166 RESID 34 (K): CB 33.471 33.471 32.577 0.894 RESID 34 (K): H 8.123 8.123 8.409 -0.286 N HA C CA CB H RESID 3 (D): 1.711 -0.070 ----- 0.535 -0.852 -0.017 RESID 4 (C): -0.453 -0.661 ----- -2.639 12.307 -0.308 RESID 5 (L): 1.448 -0.290 ----- 1.012 -1.536 0.228 RESID 6 (G): 0.617 ----- ----- -0.807 ----- 0.044 RESID 7 (F): -1.061 -0.775 ----- 2.640 -1.080 -0.022 RESID 8 (W): 0.759 0.042 ----- 0.618 0.313 0.988 RESID 9 (S): 1.952 -0.271 ----- 2.396 0.449 0.588 RESID 10 (A): -1.787 0.460 ----- 0.290 -0.229 -0.049 RESID 11 (C): -1.223 0.145 ----- -2.916 15.250 0.115 RESID 12 (N): 1.043 -0.066 ----- -1.924 -0.879 0.917 RESID 13 (P): ----- -0.489 ----- -2.846 -0.371 ----- RESID 14 (K): -4.119 -0.170 ----- -0.317 -0.435 -0.552 RESID 15 (N): 1.366 -0.159 ----- 0.193 -1.267 -0.195 RESID 16 (D): 0.472 -0.440 ----- 1.203 1.285 0.217 RESID 17 (K): 2.879 0.083 ----- ----- -0.922 -0.572 RESID 18 (C): 4.776 0.614 ----- -3.230 11.633 1.750 RESID 19 (C): 0.881 -0.090 ----- -2.972 10.648 0.962 RESID 20 (A): -4.403 0.170 ----- 1.272 1.039 -0.491 RESID 21 (N): 0.981 0.029 ----- 1.698 0.423 0.192 RESID 22 (L): 3.173 1.118 ----- -2.310 2.621 0.640 RESID 23 (V): -0.080 0.130 ----- -0.369 -0.134 1.182 RESID 24 (C): -1.505 -0.597 ----- -1.277 12.638 1.017 RESID 25 (S): 0.705 -0.077 ----- -1.181 -0.444 -0.274 RESID 26 (S): 0.909 -0.486 ----- 4.158 -0.686 0.064 RESID 27 (K): -2.267 -0.238 ----- 0.524 0.414 0.095 RESID 28 (H): -4.150 -0.134 ----- -1.233 -1.538 -0.720 RESID 29 (K): -1.412 -0.352 ----- 0.824 -2.162 -0.063 RESID 30 (W): -3.155 0.521 ----- 0.512 0.853 -1.151 RESID 31 (C): -2.092 0.001 ----- -3.781 14.625 -0.186 RESID 32 (K): -1.708 0.638 ----- 0.531 0.386 0.913 RESID 33 (G): 0.876 ----- ----- 1.981 ----- 0.173 RESID 34 (K): -3.146 -0.047 ----- 1.166 0.894 -0.286 DATA CS_STAT_INFO N RMS: 2.216 ppm Count: 32 Average Difference: 0.305 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 35 Average Difference: 0.045 +/- 0.386 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: 1.905 ppm Count: 32 Average Difference: 0.196 +/- 1.925 ppm DATA CS_STAT_INFO CB RMS: 5.775 ppm Count: 31 Average Difference: -2.363 +/- 5.357 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 32 Average Difference: -0.179 +/- 0.631 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 119.012 -0.250 RESID 2 (N): HA 4.819 4.819 4.802 0.017 RESID 2 (N): CA 53.210 53.210 53.360 -0.150 RESID 2 (N): CB 39.095 39.095 39.567 -0.472 RESID 2 (N): H 8.792 8.792 8.177 0.615 RESID 3 (D): N 120.996 120.996 121.266 -0.270 RESID 3 (D): HA 4.650 4.650 4.905 -0.255 RESID 3 (D): CA 54.095 54.095 53.823 0.272 RESID 3 (D): CB 40.891 40.891 41.663 -0.772 RESID 3 (D): H 8.549 8.549 8.327 0.222 RESID 4 (C): N 115.969 115.969 116.650 -0.681 RESID 4 (C): HA 4.881 4.881 5.278 -0.397 RESID 4 (C): CA 54.434 54.434 57.139 -2.705 RESID 4 (C): CB 43.435 43.435 30.183 13.252 RESID 4 (C): H 8.054 8.054 8.364 -0.310 RESID 5 (L): N 121.566 121.566 120.343 1.223 RESID 5 (L): HA 4.431 4.431 4.731 -0.300 RESID 5 (L): CA 54.531 54.531 53.431 1.100 RESID 5 (L): CB 43.281 43.281 44.873 -1.592 RESID 5 (L): H 8.540 8.540 8.339 0.201 RESID 6 (G): N 108.453 108.453 107.849 0.604 RESID 6 (G): CA 43.281 43.281 44.091 -0.810 RESID 6 (G): H 8.235 8.235 8.197 0.038 RESID 7 (F): N 118.965 118.965 120.012 -1.047 RESID 7 (F): HA 3.408 3.408 4.178 -0.770 RESID 7 (F): CA 60.606 60.606 57.982 2.624 RESID 7 (F): CB 39.531 39.531 40.584 -1.054 RESID 7 (F): H 8.202 8.202 8.224 -0.022 RESID 8 (W): N 120.031 120.031 119.651 0.380 RESID 8 (W): HA 3.839 3.839 3.801 0.038 RESID 8 (W): CA 58.047 58.047 57.332 0.715 RESID 8 (W): CB 27.800 27.800 27.570 0.230 RESID 8 (W): H 9.067 9.067 8.064 1.003 RESID 9 (S): N 117.187 117.187 115.451 1.736 RESID 9 (S): HA 4.445 4.445 4.733 -0.288 RESID 9 (S): CA 59.703 59.703 56.979 2.724 RESID 9 (S): CB 64.804 64.804 64.130 0.674 RESID 9 (S): H 8.165 8.165 7.571 0.594 RESID 10 (A): N 127.547 127.547 129.531 -1.984 RESID 10 (A): HA 4.914 4.914 4.471 0.443 RESID 10 (A): CA 53.122 53.122 52.876 0.246 RESID 10 (A): CB 18.895 18.895 19.096 -0.201 RESID 10 (A): H 8.713 8.713 8.795 -0.082 RESID 11 (C): N 116.934 116.934 118.104 -1.170 RESID 11 (C): HA 4.799 4.799 4.972 -0.173 RESID 11 (C): CA 54.064 54.064 57.136 -3.072 RESID 11 (C): CB 45.772 45.772 30.776 14.996 RESID 11 (C): H 8.200 8.200 8.286 -0.086 RESID 12 (N): N 119.371 119.371 119.359 0.012 RESID 12 (N): HA 5.125 5.125 5.166 -0.041 RESID 12 (N): CA 48.437 48.437 50.148 -1.711 RESID 12 (N): CB 40.234 40.234 40.942 -0.708 RESID 12 (N): H 9.125 9.125 8.410 0.715 RESID 13 (P): HA 3.977 3.977 4.465 -0.488 RESID 13 (P): CA 61.328 61.328 64.180 -2.852 RESID 13 (P): CB 32.031 32.031 32.410 -0.379 RESID 14 (K): N 113.430 113.430 117.489 -4.059 RESID 14 (K): HA 4.228 4.228 4.399 -0.171 RESID 14 (K): CA 56.365 56.365 56.574 -0.208 RESID 14 (K): CB 32.266 32.266 32.684 -0.419 RESID 14 (K): H 7.648 7.648 8.194 -0.546 RESID 15 (N): N 119.066 119.066 117.651 1.415 RESID 15 (N): HA 4.642 4.642 4.798 -0.156 RESID 15 (N): CA 52.629 52.629 52.555 0.074 RESID 15 (N): CB 37.891 37.891 39.324 -1.433 RESID 15 (N): H 7.562 7.562 7.731 -0.169 RESID 16 (D): N 124.551 124.551 124.332 0.219 RESID 16 (D): HA 4.135 4.135 4.587 -0.452 RESID 16 (D): CA 55.902 55.902 54.649 1.253 RESID 16 (D): CB 41.930 41.930 40.636 1.294 RESID 16 (D): H 8.618 8.618 8.404 0.214 RESID 17 (K): N 127.750 127.750 124.988 2.762 RESID 17 (K): HA 4.669 4.669 4.604 0.065 RESID 17 (K): CB 31.094 31.094 31.789 -0.695 RESID 17 (K): H 7.913 7.913 8.498 -0.585 RESID 18 (C): N 122.012 122.012 117.321 4.691 RESID 18 (C): HA 4.979 4.979 4.363 0.616 RESID 18 (C): CA 56.883 56.883 60.158 -3.275 RESID 18 (C): CB 39.062 39.062 27.458 11.604 RESID 18 (C): H 9.343 9.343 7.619 1.724 RESID 19 (C): N 120.742 120.742 119.809 0.933 RESID 19 (C): HA 4.441 4.441 4.533 -0.092 RESID 19 (C): CA 54.765 54.765 57.823 -3.058 RESID 19 (C): CB 41.641 41.641 30.969 10.672 RESID 19 (C): H 9.347 9.347 8.370 0.977 RESID 20 (A): N 119.473 119.473 123.935 -4.462 RESID 20 (A): HA 4.116 4.116 3.945 0.171 RESID 20 (A): CA 54.527 54.527 53.267 1.260 RESID 20 (A): CB 18.907 18.907 17.880 1.027 RESID 20 (A): H 8.087 8.087 8.576 -0.489 RESID 21 (N): N 112.414 112.414 111.550 0.864 RESID 21 (N): HA 4.332 4.332 4.309 0.023 RESID 21 (N): CA 55.234 55.234 53.530 1.704 RESID 21 (N): CB 37.188 37.188 36.794 0.394 RESID 21 (N): H 8.660 8.660 8.467 0.193 RESID 22 (L): N 121.250 121.250 118.131 3.119 RESID 22 (L): HA 5.038 5.038 3.931 1.107 RESID 22 (L): CA 53.078 53.078 55.346 -2.268 RESID 22 (L): CB 45.118 45.118 42.733 2.385 RESID 22 (L): H 8.407 8.407 7.756 0.651 RESID 23 (V): N 116.883 116.883 116.574 0.309 RESID 23 (V): HA 4.446 4.446 4.342 0.104 RESID 23 (V): CA 59.815 59.815 59.916 -0.101 RESID 23 (V): CB 35.547 35.547 35.446 0.102 RESID 23 (V): H 9.184 9.184 8.028 1.156 RESID 24 (C): N 126.988 126.988 127.830 -0.842 RESID 24 (C): HA 4.569 4.569 5.168 -0.599 RESID 24 (C): CA 55.881 55.881 57.089 -1.208 RESID 24 (C): CB 38.345 38.345 25.777 12.568 RESID 24 (C): H 9.743 9.743 8.740 1.003 RESID 25 (S): N 123.484 123.484 122.802 0.682 RESID 25 (S): HA 4.452 4.452 4.539 -0.087 RESID 25 (S): CA 57.812 57.812 58.998 -1.186 RESID 25 (S): CB 63.906 63.906 64.303 -0.397 RESID 25 (S): H 8.338 8.338 8.601 -0.263 RESID 26 (S): N 125.516 125.516 125.090 0.426 RESID 26 (S): HA 3.868 3.868 4.371 -0.503 RESID 26 (S): CA 64.609 64.609 60.215 4.394 RESID 26 (S): CB 62.477 62.477 63.122 -0.645 RESID 26 (S): H 8.983 8.983 8.877 0.106 RESID 27 (K): N 119.269 119.269 121.124 -1.855 RESID 27 (K): HA 4.040 4.040 4.264 -0.224 RESID 27 (K): CA 57.839 57.839 57.638 0.201 RESID 27 (K): CB 33.203 33.203 32.800 0.403 RESID 27 (K): H 7.650 7.650 7.596 0.054 RESID 28 (H): N 112.008 112.008 115.939 -3.931 RESID 28 (H): HA 4.122 4.122 4.264 -0.142 RESID 28 (H): CA 55.436 55.436 57.064 -1.628 RESID 28 (H): CB 28.273 28.273 30.034 -1.761 RESID 28 (H): H 6.929 6.929 7.739 -0.810 RESID 29 (K): N 115.258 115.258 116.730 -1.472 RESID 29 (K): HA 3.838 3.838 4.168 -0.330 RESID 29 (K): CA 57.812 57.812 57.113 0.699 RESID 29 (K): CB 27.813 27.813 30.066 -2.253 RESID 29 (K): H 8.153 8.153 8.226 -0.073 RESID 30 (W): N 112.008 112.008 115.188 -3.180 RESID 30 (W): HA 5.802 5.802 5.288 0.514 RESID 30 (W): CA 54.328 54.328 53.836 0.492 RESID 30 (W): CB 31.118 31.118 30.282 0.836 RESID 30 (W): H 6.910 6.910 8.064 -1.154 RESID 31 (C): N 120.387 120.387 122.491 -2.104 RESID 31 (C): HA 4.983 4.983 5.007 -0.024 RESID 31 (C): CA 54.779 54.779 58.545 -3.766 RESID 31 (C): CB 39.558 39.558 24.942 14.616 RESID 31 (C): H 8.581 8.581 8.763 -0.182 RESID 32 (K): N 122.824 122.824 124.529 -1.705 RESID 32 (K): HA 4.480 4.480 3.828 0.652 RESID 32 (K): CA 53.776 53.776 53.219 0.557 RESID 32 (K): CB 34.141 34.141 33.716 0.425 RESID 32 (K): H 9.326 9.326 8.398 0.928 RESID 33 (G): N 106.828 106.828 106.044 0.784 RESID 33 (G): CA 45.854 45.854 43.958 1.896 RESID 33 (G): H 8.424 8.424 8.195 0.229 RESID 34 (K): N 122.367 122.367 125.082 -2.715 RESID 34 (K): HA 4.085 4.085 4.205 -0.120 RESID 34 (K): CA 57.811 57.811 56.664 1.147 RESID 34 (K): CB 33.471 33.471 32.702 0.769 RESID 34 (K): H 8.123 8.123 8.356 -0.233 N HA C CA CB H RESID 3 (D): -0.270 -0.255 ----- 0.272 -0.772 0.222 RESID 4 (C): -0.681 -0.397 ----- -2.705 13.252 -0.310 RESID 5 (L): 1.223 -0.300 ----- 1.100 -1.592 0.201 RESID 6 (G): 0.604 ----- ----- -0.810 ----- 0.038 RESID 7 (F): -1.047 -0.770 ----- 2.624 -1.054 -0.022 RESID 8 (W): 0.380 0.038 ----- 0.715 0.230 1.003 RESID 9 (S): 1.736 -0.288 ----- 2.724 0.674 0.594 RESID 10 (A): -1.984 0.443 ----- 0.246 -0.201 -0.082 RESID 11 (C): -1.170 -0.173 ----- -3.072 14.996 -0.086 RESID 12 (N): 0.012 -0.041 ----- -1.711 -0.708 0.715 RESID 13 (P): ----- -0.488 ----- -2.852 -0.379 ----- RESID 14 (K): -4.059 -0.171 ----- -0.208 -0.419 -0.546 RESID 15 (N): 1.415 -0.156 ----- 0.074 -1.433 -0.169 RESID 16 (D): 0.219 -0.452 ----- 1.253 1.294 0.214 RESID 17 (K): 2.762 0.065 ----- ----- -0.695 -0.585 RESID 18 (C): 4.691 0.616 ----- -3.275 11.604 1.724 RESID 19 (C): 0.933 -0.092 ----- -3.058 10.672 0.977 RESID 20 (A): -4.462 0.171 ----- 1.260 1.027 -0.489 RESID 21 (N): 0.864 0.023 ----- 1.704 0.394 0.193 RESID 22 (L): 3.119 1.107 ----- -2.268 2.385 0.651 RESID 23 (V): 0.309 0.104 ----- -0.101 0.102 1.156 RESID 24 (C): -0.842 -0.599 ----- -1.208 12.568 1.003 RESID 25 (S): 0.682 -0.087 ----- -1.186 -0.397 -0.263 RESID 26 (S): 0.426 -0.503 ----- 4.394 -0.645 0.106 RESID 27 (K): -1.855 -0.224 ----- 0.201 0.403 0.054 RESID 28 (H): -3.931 -0.142 ----- -1.628 -1.761 -0.810 RESID 29 (K): -1.472 -0.330 ----- 0.699 -2.253 -0.073 RESID 30 (W): -3.180 0.514 ----- 0.492 0.836 -1.154 RESID 31 (C): -2.104 -0.024 ----- -3.766 14.616 -0.182 RESID 32 (K): -1.705 0.652 ----- 0.557 0.425 0.928 RESID 33 (G): 0.784 ----- ----- 1.896 ----- 0.229 RESID 34 (K): -2.715 -0.120 ----- 1.147 0.769 -0.233 DATA CS_STAT_INFO N RMS: 2.087 ppm Count: 32 Average Difference: 0.361 +/- 2.088 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 35 Average Difference: 0.057 +/- 0.377 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: 1.944 ppm Count: 32 Average Difference: 0.207 +/- 1.964 ppm DATA CS_STAT_INFO CB RMS: 5.814 ppm Count: 31 Average Difference: -2.370 +/- 5.397 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 32 Average Difference: -0.176 +/- 0.628 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 119.704 -0.942 RESID 2 (N): HA 4.819 4.819 4.923 -0.104 RESID 2 (N): CA 53.210 53.210 52.650 0.560 RESID 2 (N): CB 39.095 39.095 40.372 -1.277 RESID 2 (N): H 8.792 8.792 8.239 0.553 RESID 3 (D): N 120.996 120.996 121.978 -0.982 RESID 3 (D): HA 4.650 4.650 4.943 -0.293 RESID 3 (D): CA 54.095 54.095 53.723 0.372 RESID 3 (D): CB 40.891 40.891 41.664 -0.773 RESID 3 (D): H 8.549 8.549 8.567 -0.018 RESID 4 (C): N 115.969 115.969 116.356 -0.387 RESID 4 (C): HA 4.881 4.881 5.207 -0.326 RESID 4 (C): CA 54.434 54.434 56.599 -2.165 RESID 4 (C): CB 43.435 43.435 30.211 13.224 RESID 4 (C): H 8.054 8.054 8.251 -0.197 RESID 5 (L): N 121.566 121.566 120.378 1.188 RESID 5 (L): HA 4.431 4.431 4.730 -0.299 RESID 5 (L): CA 54.531 54.531 53.517 1.014 RESID 5 (L): CB 43.281 43.281 44.889 -1.608 RESID 5 (L): H 8.540 8.540 8.333 0.207 RESID 6 (G): N 108.453 108.453 108.229 0.224 RESID 6 (G): CA 43.281 43.281 44.389 -1.108 RESID 6 (G): H 8.235 8.235 8.254 -0.019 RESID 7 (F): N 118.965 118.965 120.075 -1.110 RESID 7 (F): HA 3.408 3.408 4.243 -0.835 RESID 7 (F): CA 60.606 60.606 57.676 2.930 RESID 7 (F): CB 39.531 39.531 40.860 -1.329 RESID 7 (F): H 8.202 8.202 8.197 0.005 RESID 8 (W): N 120.031 120.031 119.194 0.837 RESID 8 (W): HA 3.839 3.839 3.809 0.030 RESID 8 (W): CA 58.047 58.047 57.566 0.481 RESID 8 (W): CB 27.800 27.800 27.455 0.345 RESID 8 (W): H 9.067 9.067 8.104 0.963 RESID 9 (S): N 117.187 117.187 115.300 1.887 RESID 9 (S): HA 4.445 4.445 4.715 -0.270 RESID 9 (S): CA 59.703 59.703 57.084 2.619 RESID 9 (S): CB 64.804 64.804 64.270 0.534 RESID 9 (S): H 8.165 8.165 7.617 0.548 RESID 10 (A): N 127.547 127.547 129.424 -1.877 RESID 10 (A): HA 4.914 4.914 4.480 0.434 RESID 10 (A): CA 53.122 53.122 52.846 0.276 RESID 10 (A): CB 18.895 18.895 19.116 -0.221 RESID 10 (A): H 8.713 8.713 8.792 -0.079 RESID 11 (C): N 116.934 116.934 117.813 -0.879 RESID 11 (C): HA 4.799 4.799 4.638 0.161 RESID 11 (C): CA 54.064 54.064 56.727 -2.663 RESID 11 (C): CB 45.772 45.772 30.535 15.237 RESID 11 (C): H 8.200 8.200 8.275 -0.075 RESID 12 (N): N 119.371 119.371 119.319 0.052 RESID 12 (N): HA 5.125 5.125 5.171 -0.046 RESID 12 (N): CA 48.437 48.437 50.123 -1.686 RESID 12 (N): CB 40.234 40.234 40.939 -0.705 RESID 12 (N): H 9.125 9.125 8.428 0.697 RESID 13 (P): HA 3.977 3.977 4.463 -0.486 RESID 13 (P): CA 61.328 61.328 64.165 -2.837 RESID 13 (P): CB 32.031 32.031 32.408 -0.377 RESID 14 (K): N 113.430 113.430 117.329 -3.899 RESID 14 (K): HA 4.228 4.228 4.396 -0.168 RESID 14 (K): CA 56.365 56.365 56.678 -0.313 RESID 14 (K): CB 32.266 32.266 32.705 -0.438 RESID 14 (K): H 7.648 7.648 8.187 -0.539 RESID 15 (N): N 119.066 119.066 117.961 1.105 RESID 15 (N): HA 4.642 4.642 4.785 -0.143 RESID 15 (N): CA 52.629 52.629 52.544 0.085 RESID 15 (N): CB 37.891 37.891 39.155 -1.264 RESID 15 (N): H 7.562 7.562 7.783 -0.221 RESID 16 (D): N 124.551 124.551 123.810 0.741 RESID 16 (D): HA 4.135 4.135 4.579 -0.444 RESID 16 (D): CA 55.902 55.902 54.720 1.182 RESID 16 (D): CB 41.930 41.930 40.539 1.391 RESID 16 (D): H 8.618 8.618 8.388 0.230 RESID 17 (K): N 127.750 127.750 124.569 3.181 RESID 17 (K): HA 4.669 4.669 4.569 0.100 RESID 17 (K): CB 31.094 31.094 32.020 -0.926 RESID 17 (K): H 7.913 7.913 8.472 -0.559 RESID 18 (C): N 122.012 122.012 117.313 4.699 RESID 18 (C): HA 4.979 4.979 4.296 0.683 RESID 18 (C): CA 56.883 56.883 60.139 -3.256 RESID 18 (C): CB 39.062 39.062 27.314 11.748 RESID 18 (C): H 9.343 9.343 7.517 1.826 RESID 19 (C): N 120.742 120.742 119.963 0.779 RESID 19 (C): HA 4.441 4.441 4.534 -0.093 RESID 19 (C): CA 54.765 54.765 57.817 -3.052 RESID 19 (C): CB 41.641 41.641 30.989 10.652 RESID 19 (C): H 9.347 9.347 8.414 0.933 RESID 20 (A): N 119.473 119.473 123.959 -4.486 RESID 20 (A): HA 4.116 4.116 3.950 0.166 RESID 20 (A): CA 54.527 54.527 53.281 1.246 RESID 20 (A): CB 18.907 18.907 17.915 0.992 RESID 20 (A): H 8.087 8.087 8.577 -0.490 RESID 21 (N): N 112.414 112.414 111.492 0.922 RESID 21 (N): HA 4.332 4.332 4.307 0.025 RESID 21 (N): CA 55.234 55.234 53.465 1.769 RESID 21 (N): CB 37.188 37.188 36.666 0.521 RESID 21 (N): H 8.660 8.660 8.470 0.190 RESID 22 (L): N 121.250 121.250 118.078 3.172 RESID 22 (L): HA 5.038 5.038 3.910 1.128 RESID 22 (L): CA 53.078 53.078 55.445 -2.367 RESID 22 (L): CB 45.118 45.118 42.565 2.553 RESID 22 (L): H 8.407 8.407 7.748 0.659 RESID 23 (V): N 116.883 116.883 117.243 -0.360 RESID 23 (V): HA 4.446 4.446 4.319 0.127 RESID 23 (V): CA 59.815 59.815 60.145 -0.330 RESID 23 (V): CB 35.547 35.547 35.561 -0.014 RESID 23 (V): H 9.184 9.184 8.103 1.081 RESID 24 (C): N 126.988 126.988 128.674 -1.686 RESID 24 (C): HA 4.569 4.569 5.155 -0.586 RESID 24 (C): CA 55.881 55.881 57.191 -1.310 RESID 24 (C): CB 38.345 38.345 25.598 12.747 RESID 24 (C): H 9.743 9.743 8.745 0.998 RESID 25 (S): N 123.484 123.484 122.765 0.719 RESID 25 (S): HA 4.452 4.452 4.483 -0.031 RESID 25 (S): CA 57.812 57.812 59.032 -1.220 RESID 25 (S): CB 63.906 63.906 64.347 -0.441 RESID 25 (S): H 8.338 8.338 8.597 -0.259 RESID 26 (S): N 125.516 125.516 123.878 1.638 RESID 26 (S): HA 3.868 3.868 4.306 -0.438 RESID 26 (S): CA 64.609 64.609 60.350 4.258 RESID 26 (S): CB 62.477 62.477 62.847 -0.370 RESID 26 (S): H 8.983 8.983 9.038 -0.055 RESID 27 (K): N 119.269 119.269 119.804 -0.535 RESID 27 (K): HA 4.040 4.040 4.270 -0.230 RESID 27 (K): CA 57.839 57.839 58.214 -0.375 RESID 27 (K): CB 33.203 33.203 32.876 0.327 RESID 27 (K): H 7.650 7.650 7.461 0.189 RESID 28 (H): N 112.008 112.008 116.312 -4.304 RESID 28 (H): HA 4.122 4.122 4.144 -0.022 RESID 28 (H): CA 55.436 55.436 57.365 -1.929 RESID 28 (H): CB 28.273 28.273 29.806 -1.533 RESID 28 (H): H 6.929 6.929 7.793 -0.864 RESID 29 (K): N 115.258 115.258 116.665 -1.407 RESID 29 (K): HA 3.838 3.838 4.188 -0.350 RESID 29 (K): CA 57.812 57.812 57.075 0.737 RESID 29 (K): CB 27.813 27.813 29.864 -2.051 RESID 29 (K): H 8.153 8.153 8.226 -0.073 RESID 30 (W): N 112.008 112.008 115.193 -3.185 RESID 30 (W): HA 5.802 5.802 5.287 0.515 RESID 30 (W): CA 54.328 54.328 53.842 0.486 RESID 30 (W): CB 31.118 31.118 30.295 0.823 RESID 30 (W): H 6.910 6.910 8.063 -1.153 RESID 31 (C): N 120.387 120.387 122.477 -2.090 RESID 31 (C): HA 4.983 4.983 4.974 0.009 RESID 31 (C): CA 54.779 54.779 58.567 -3.788 RESID 31 (C): CB 39.558 39.558 24.913 14.645 RESID 31 (C): H 8.581 8.581 8.770 -0.189 RESID 32 (K): N 122.824 122.824 124.615 -1.791 RESID 32 (K): HA 4.480 4.480 3.853 0.627 RESID 32 (K): CA 53.776 53.776 53.222 0.554 RESID 32 (K): CB 34.141 34.141 33.660 0.481 RESID 32 (K): H 9.326 9.326 8.453 0.873 RESID 33 (G): N 106.828 106.828 105.846 0.982 RESID 33 (G): CA 45.854 45.854 43.843 2.011 RESID 33 (G): H 8.424 8.424 8.219 0.205 RESID 34 (K): N 122.367 122.367 125.419 -3.052 RESID 34 (K): HA 4.085 4.085 4.133 -0.048 RESID 34 (K): CA 57.811 57.811 56.846 0.965 RESID 34 (K): CB 33.471 33.471 32.648 0.823 RESID 34 (K): H 8.123 8.123 8.422 -0.299 N HA C CA CB H RESID 3 (D): -0.982 -0.293 ----- 0.372 -0.773 -0.018 RESID 4 (C): -0.387 -0.326 ----- -2.165 13.224 -0.197 RESID 5 (L): 1.188 -0.299 ----- 1.014 -1.608 0.207 RESID 6 (G): 0.224 ----- ----- -1.108 ----- -0.019 RESID 7 (F): -1.110 -0.835 ----- 2.930 -1.329 0.005 RESID 8 (W): 0.837 0.030 ----- 0.481 0.345 0.963 RESID 9 (S): 1.887 -0.270 ----- 2.619 0.534 0.548 RESID 10 (A): -1.877 0.434 ----- 0.276 -0.221 -0.079 RESID 11 (C): -0.879 0.161 ----- -2.663 15.237 -0.075 RESID 12 (N): 0.052 -0.046 ----- -1.686 -0.705 0.697 RESID 13 (P): ----- -0.486 ----- -2.837 -0.377 ----- RESID 14 (K): -3.899 -0.168 ----- -0.313 -0.438 -0.539 RESID 15 (N): 1.105 -0.143 ----- 0.085 -1.264 -0.221 RESID 16 (D): 0.741 -0.444 ----- 1.182 1.391 0.230 RESID 17 (K): 3.181 0.100 ----- ----- -0.926 -0.559 RESID 18 (C): 4.699 0.683 ----- -3.256 11.748 1.826 RESID 19 (C): 0.779 -0.093 ----- -3.052 10.652 0.933 RESID 20 (A): -4.486 0.166 ----- 1.246 0.992 -0.490 RESID 21 (N): 0.922 0.025 ----- 1.769 0.521 0.190 RESID 22 (L): 3.172 1.128 ----- -2.367 2.553 0.659 RESID 23 (V): -0.360 0.127 ----- -0.330 -0.014 1.081 RESID 24 (C): -1.686 -0.586 ----- -1.310 12.747 0.998 RESID 25 (S): 0.719 -0.031 ----- -1.220 -0.441 -0.259 RESID 26 (S): 1.638 -0.438 ----- 4.258 -0.370 -0.055 RESID 27 (K): -0.535 -0.230 ----- -0.375 0.327 0.189 RESID 28 (H): -4.304 -0.022 ----- -1.929 -1.533 -0.864 RESID 29 (K): -1.407 -0.350 ----- 0.737 -2.051 -0.073 RESID 30 (W): -3.185 0.515 ----- 0.486 0.823 -1.153 RESID 31 (C): -2.090 0.009 ----- -3.788 14.645 -0.189 RESID 32 (K): -1.791 0.627 ----- 0.554 0.481 0.873 RESID 33 (G): 0.982 ----- ----- 2.011 ----- 0.205 RESID 34 (K): -3.052 -0.048 ----- 0.965 0.823 -0.299 DATA CS_STAT_INFO N RMS: 2.158 ppm Count: 32 Average Difference: 0.339 +/- 2.165 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 35 Average Difference: 0.037 +/- 0.382 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: 1.925 ppm Count: 32 Average Difference: 0.214 +/- 1.943 ppm DATA CS_STAT_INFO CB RMS: 5.859 ppm Count: 31 Average Difference: -2.378 +/- 5.443 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 32 Average Difference: -0.158 +/- 0.628 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 121.402 -2.640 RESID 2 (N): HA 4.819 4.819 4.956 -0.137 RESID 2 (N): CA 53.210 53.210 52.761 0.449 RESID 2 (N): CB 39.095 39.095 40.229 -1.134 RESID 2 (N): H 8.792 8.792 8.312 0.480 RESID 3 (D): N 120.996 120.996 122.687 -1.691 RESID 3 (D): HA 4.650 4.650 4.936 -0.286 RESID 3 (D): CA 54.095 54.095 54.060 0.035 RESID 3 (D): CB 40.891 40.891 42.185 -1.294 RESID 3 (D): H 8.549 8.549 8.657 -0.108 RESID 4 (C): N 115.969 115.969 116.230 -0.261 RESID 4 (C): HA 4.881 4.881 5.430 -0.549 RESID 4 (C): CA 54.434 54.434 57.309 -2.875 RESID 4 (C): CB 43.435 43.435 30.620 12.815 RESID 4 (C): H 8.054 8.054 8.356 -0.302 RESID 5 (L): N 121.566 121.566 120.394 1.172 RESID 5 (L): HA 4.431 4.431 4.730 -0.299 RESID 5 (L): CA 54.531 54.531 53.506 1.025 RESID 5 (L): CB 43.281 43.281 44.862 -1.581 RESID 5 (L): H 8.540 8.540 8.335 0.205 RESID 6 (G): N 108.453 108.453 108.196 0.257 RESID 6 (G): CA 43.281 43.281 44.372 -1.091 RESID 6 (G): H 8.235 8.235 8.248 -0.013 RESID 7 (F): N 118.965 118.965 120.067 -1.102 RESID 7 (F): HA 3.408 3.408 4.238 -0.830 RESID 7 (F): CA 60.606 60.606 57.682 2.924 RESID 7 (F): CB 39.531 39.531 40.845 -1.314 RESID 7 (F): H 8.202 8.202 8.195 0.007 RESID 8 (W): N 120.031 120.031 119.459 0.572 RESID 8 (W): HA 3.839 3.839 3.783 0.056 RESID 8 (W): CA 58.047 58.047 57.378 0.669 RESID 8 (W): CB 27.800 27.800 27.600 0.200 RESID 8 (W): H 9.067 9.067 8.101 0.967 RESID 9 (S): N 117.187 117.187 115.445 1.742 RESID 9 (S): HA 4.445 4.445 4.721 -0.276 RESID 9 (S): CA 59.703 59.703 57.085 2.618 RESID 9 (S): CB 64.804 64.804 64.113 0.691 RESID 9 (S): H 8.165 8.165 7.576 0.589 RESID 10 (A): N 127.547 127.547 129.516 -1.969 RESID 10 (A): HA 4.914 4.914 4.465 0.449 RESID 10 (A): CA 53.122 53.122 52.864 0.258 RESID 10 (A): CB 18.895 18.895 19.086 -0.191 RESID 10 (A): H 8.713 8.713 8.785 -0.072 RESID 11 (C): N 116.934 116.934 117.849 -0.915 RESID 11 (C): HA 4.799 4.799 4.637 0.162 RESID 11 (C): CA 54.064 54.064 56.705 -2.641 RESID 11 (C): CB 45.772 45.772 30.550 15.222 RESID 11 (C): H 8.200 8.200 8.272 -0.072 RESID 12 (N): N 119.371 119.371 119.329 0.042 RESID 12 (N): HA 5.125 5.125 5.170 -0.045 RESID 12 (N): CA 48.437 48.437 50.130 -1.693 RESID 12 (N): CB 40.234 40.234 40.920 -0.686 RESID 12 (N): H 9.125 9.125 8.429 0.696 RESID 13 (P): HA 3.977 3.977 4.463 -0.486 RESID 13 (P): CA 61.328 61.328 64.145 -2.817 RESID 13 (P): CB 32.031 32.031 32.399 -0.368 RESID 14 (K): N 113.430 113.430 117.401 -3.971 RESID 14 (K): HA 4.228 4.228 4.395 -0.167 RESID 14 (K): CA 56.365 56.365 56.663 -0.298 RESID 14 (K): CB 32.266 32.266 32.699 -0.433 RESID 14 (K): H 7.648 7.648 8.188 -0.540 RESID 15 (N): N 119.066 119.066 117.917 1.149 RESID 15 (N): HA 4.642 4.642 4.792 -0.150 RESID 15 (N): CA 52.629 52.629 52.438 0.191 RESID 15 (N): CB 37.891 37.891 39.044 -1.153 RESID 15 (N): H 7.562 7.562 7.769 -0.207 RESID 16 (D): N 124.551 124.551 123.849 0.702 RESID 16 (D): HA 4.135 4.135 4.569 -0.434 RESID 16 (D): CA 55.902 55.902 54.770 1.132 RESID 16 (D): CB 41.930 41.930 40.599 1.331 RESID 16 (D): H 8.618 8.618 8.379 0.239 RESID 17 (K): N 127.750 127.750 124.861 2.889 RESID 17 (K): HA 4.669 4.669 4.574 0.095 RESID 17 (K): CB 31.094 31.094 32.074 -0.980 RESID 17 (K): H 7.913 7.913 8.506 -0.593 RESID 18 (C): N 122.012 122.012 117.137 4.875 RESID 18 (C): HA 4.979 4.979 4.294 0.685 RESID 18 (C): CA 56.883 56.883 60.096 -3.213 RESID 18 (C): CB 39.062 39.062 27.319 11.743 RESID 18 (C): H 9.343 9.343 7.493 1.850 RESID 19 (C): N 120.742 120.742 120.024 0.718 RESID 19 (C): HA 4.441 4.441 4.531 -0.090 RESID 19 (C): CA 54.765 54.765 57.833 -3.068 RESID 19 (C): CB 41.641 41.641 30.964 10.677 RESID 19 (C): H 9.347 9.347 8.405 0.942 RESID 20 (A): N 119.473 119.473 123.979 -4.506 RESID 20 (A): HA 4.116 4.116 3.951 0.165 RESID 20 (A): CA 54.527 54.527 53.273 1.254 RESID 20 (A): CB 18.907 18.907 17.895 1.012 RESID 20 (A): H 8.087 8.087 8.579 -0.492 RESID 21 (N): N 112.414 112.414 111.480 0.934 RESID 21 (N): HA 4.332 4.332 4.306 0.026 RESID 21 (N): CA 55.234 55.234 53.489 1.745 RESID 21 (N): CB 37.188 37.188 36.730 0.458 RESID 21 (N): H 8.660 8.660 8.473 0.187 RESID 22 (L): N 121.250 121.250 118.095 3.155 RESID 22 (L): HA 5.038 5.038 3.914 1.124 RESID 22 (L): CA 53.078 53.078 55.448 -2.370 RESID 22 (L): CB 45.118 45.118 42.566 2.553 RESID 22 (L): H 8.407 8.407 7.750 0.657 RESID 23 (V): N 116.883 116.883 117.309 -0.426 RESID 23 (V): HA 4.446 4.446 4.324 0.122 RESID 23 (V): CA 59.815 59.815 60.148 -0.333 RESID 23 (V): CB 35.547 35.547 35.550 -0.003 RESID 23 (V): H 9.184 9.184 8.130 1.054 RESID 24 (C): N 126.988 126.988 128.678 -1.690 RESID 24 (C): HA 4.569 4.569 5.173 -0.604 RESID 24 (C): CA 55.881 55.881 57.247 -1.366 RESID 24 (C): CB 38.345 38.345 25.609 12.736 RESID 24 (C): H 9.743 9.743 8.736 1.007 RESID 25 (S): N 123.484 123.484 122.685 0.799 RESID 25 (S): HA 4.452 4.452 4.473 -0.021 RESID 25 (S): CA 57.812 57.812 59.224 -1.412 RESID 25 (S): CB 63.906 63.906 64.602 -0.696 RESID 25 (S): H 8.338 8.338 8.541 -0.203 RESID 26 (S): N 125.516 125.516 124.817 0.699 RESID 26 (S): HA 3.868 3.868 4.391 -0.523 RESID 26 (S): CA 64.609 64.609 60.415 4.194 RESID 26 (S): CB 62.477 62.477 63.196 -0.719 RESID 26 (S): H 8.983 8.983 8.904 0.079 RESID 27 (K): N 119.269 119.269 120.697 -1.428 RESID 27 (K): HA 4.040 4.040 4.254 -0.214 RESID 27 (K): CA 57.839 57.839 57.665 0.174 RESID 27 (K): CB 33.203 33.203 32.904 0.299 RESID 27 (K): H 7.650 7.650 7.553 0.097 RESID 28 (H): N 112.008 112.008 115.927 -3.919 RESID 28 (H): HA 4.122 4.122 4.287 -0.165 RESID 28 (H): CA 55.436 55.436 56.542 -1.106 RESID 28 (H): CB 28.273 28.273 29.872 -1.599 RESID 28 (H): H 6.929 6.929 7.619 -0.690 RESID 29 (K): N 115.258 115.258 116.736 -1.478 RESID 29 (K): HA 3.838 3.838 4.167 -0.329 RESID 29 (K): CA 57.812 57.812 57.154 0.658 RESID 29 (K): CB 27.813 27.813 29.999 -2.186 RESID 29 (K): H 8.153 8.153 8.239 -0.086 RESID 30 (W): N 112.008 112.008 115.182 -3.174 RESID 30 (W): HA 5.802 5.802 5.277 0.525 RESID 30 (W): CA 54.328 54.328 53.833 0.495 RESID 30 (W): CB 31.118 31.118 30.262 0.856 RESID 30 (W): H 6.910 6.910 8.062 -1.152 RESID 31 (C): N 120.387 120.387 122.464 -2.077 RESID 31 (C): HA 4.983 4.983 4.969 0.014 RESID 31 (C): CA 54.779 54.779 58.567 -3.788 RESID 31 (C): CB 39.558 39.558 24.912 14.646 RESID 31 (C): H 8.581 8.581 8.761 -0.180 RESID 32 (K): N 122.824 122.824 124.629 -1.805 RESID 32 (K): HA 4.480 4.480 3.871 0.609 RESID 32 (K): CA 53.776 53.776 53.242 0.534 RESID 32 (K): CB 34.141 34.141 33.698 0.443 RESID 32 (K): H 9.326 9.326 8.472 0.854 RESID 33 (G): N 106.828 106.828 105.917 0.911 RESID 33 (G): CA 45.854 45.854 43.901 1.953 RESID 33 (G): H 8.424 8.424 8.233 0.191 RESID 34 (K): N 122.367 122.367 124.710 -2.343 RESID 34 (K): HA 4.085 4.085 4.192 -0.107 RESID 34 (K): CA 57.811 57.811 56.793 1.018 RESID 34 (K): CB 33.471 33.471 32.751 0.720 RESID 34 (K): H 8.123 8.123 8.422 -0.299 N HA C CA CB H RESID 3 (D): -1.691 -0.286 ----- 0.035 -1.294 -0.108 RESID 4 (C): -0.261 -0.549 ----- -2.875 12.815 -0.302 RESID 5 (L): 1.172 -0.299 ----- 1.025 -1.581 0.205 RESID 6 (G): 0.257 ----- ----- -1.091 ----- -0.013 RESID 7 (F): -1.102 -0.830 ----- 2.924 -1.314 0.007 RESID 8 (W): 0.572 0.056 ----- 0.669 0.200 0.967 RESID 9 (S): 1.742 -0.276 ----- 2.618 0.691 0.589 RESID 10 (A): -1.969 0.449 ----- 0.258 -0.191 -0.072 RESID 11 (C): -0.915 0.162 ----- -2.641 15.222 -0.072 RESID 12 (N): 0.042 -0.045 ----- -1.693 -0.686 0.696 RESID 13 (P): ----- -0.486 ----- -2.817 -0.368 ----- RESID 14 (K): -3.971 -0.167 ----- -0.298 -0.433 -0.540 RESID 15 (N): 1.149 -0.150 ----- 0.191 -1.153 -0.207 RESID 16 (D): 0.702 -0.434 ----- 1.132 1.331 0.239 RESID 17 (K): 2.889 0.095 ----- ----- -0.980 -0.593 RESID 18 (C): 4.875 0.685 ----- -3.213 11.743 1.850 RESID 19 (C): 0.718 -0.090 ----- -3.068 10.677 0.942 RESID 20 (A): -4.506 0.165 ----- 1.254 1.012 -0.492 RESID 21 (N): 0.934 0.026 ----- 1.745 0.458 0.187 RESID 22 (L): 3.155 1.124 ----- -2.370 2.553 0.657 RESID 23 (V): -0.426 0.122 ----- -0.333 -0.003 1.054 RESID 24 (C): -1.690 -0.604 ----- -1.366 12.736 1.007 RESID 25 (S): 0.799 -0.021 ----- -1.412 -0.696 -0.203 RESID 26 (S): 0.699 -0.523 ----- 4.194 -0.719 0.079 RESID 27 (K): -1.428 -0.214 ----- 0.174 0.299 0.097 RESID 28 (H): -3.919 -0.165 ----- -1.106 -1.599 -0.690 RESID 29 (K): -1.478 -0.329 ----- 0.658 -2.186 -0.086 RESID 30 (W): -3.174 0.525 ----- 0.495 0.856 -1.152 RESID 31 (C): -2.077 0.014 ----- -3.788 14.646 -0.180 RESID 32 (K): -1.805 0.609 ----- 0.534 0.443 0.854 RESID 33 (G): 0.911 ----- ----- 1.953 ----- 0.191 RESID 34 (K): -2.343 -0.107 ----- 1.018 0.720 -0.299 DATA CS_STAT_INFO N RMS: 2.163 ppm Count: 32 Average Difference: 0.462 +/- 2.147 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 35 Average Difference: 0.052 +/- 0.391 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: 1.926 ppm Count: 32 Average Difference: 0.211 +/- 1.945 ppm DATA CS_STAT_INFO CB RMS: 5.833 ppm Count: 31 Average Difference: -2.325 +/- 5.438 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 32 Average Difference: -0.159 +/- 0.622 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 120.392 -1.630 RESID 2 (N): HA 4.819 4.819 4.804 0.015 RESID 2 (N): CA 53.210 53.210 53.594 -0.384 RESID 2 (N): CB 39.095 39.095 38.929 0.166 RESID 2 (N): H 8.792 8.792 8.430 0.362 RESID 3 (D): N 120.996 120.996 119.580 1.416 RESID 3 (D): HA 4.650 4.650 4.748 -0.098 RESID 3 (D): CA 54.095 54.095 54.199 -0.104 RESID 3 (D): CB 40.891 40.891 41.502 -0.611 RESID 3 (D): H 8.549 8.549 8.179 0.370 RESID 4 (C): N 115.969 115.969 118.336 -2.367 RESID 4 (C): HA 4.881 4.881 5.216 -0.335 RESID 4 (C): CA 54.434 54.434 57.485 -3.051 RESID 4 (C): CB 43.435 43.435 30.275 13.160 RESID 4 (C): H 8.054 8.054 8.266 -0.212 RESID 5 (L): N 121.566 121.566 120.381 1.185 RESID 5 (L): HA 4.431 4.431 4.727 -0.296 RESID 5 (L): CA 54.531 54.531 53.534 0.997 RESID 5 (L): CB 43.281 43.281 44.825 -1.544 RESID 5 (L): H 8.540 8.540 8.334 0.206 RESID 6 (G): N 108.453 108.453 108.103 0.350 RESID 6 (G): CA 43.281 43.281 44.345 -1.064 RESID 6 (G): H 8.235 8.235 8.232 0.003 RESID 7 (F): N 118.965 118.965 120.068 -1.103 RESID 7 (F): HA 3.408 3.408 4.237 -0.829 RESID 7 (F): CA 60.606 60.606 57.682 2.924 RESID 7 (F): CB 39.531 39.531 40.843 -1.312 RESID 7 (F): H 8.202 8.202 8.196 0.006 RESID 8 (W): N 120.031 120.031 119.131 0.900 RESID 8 (W): HA 3.839 3.839 3.788 0.051 RESID 8 (W): CA 58.047 58.047 57.505 0.542 RESID 8 (W): CB 27.800 27.800 27.479 0.321 RESID 8 (W): H 9.067 9.067 8.111 0.956 RESID 9 (S): N 117.187 117.187 115.241 1.946 RESID 9 (S): HA 4.445 4.445 4.707 -0.262 RESID 9 (S): CA 59.703 59.703 57.313 2.390 RESID 9 (S): CB 64.804 64.804 64.305 0.499 RESID 9 (S): H 8.165 8.165 7.590 0.575 RESID 10 (A): N 127.547 127.547 129.463 -1.916 RESID 10 (A): HA 4.914 4.914 4.468 0.446 RESID 10 (A): CA 53.122 53.122 52.825 0.297 RESID 10 (A): CB 18.895 18.895 19.070 -0.175 RESID 10 (A): H 8.713 8.713 8.774 -0.061 RESID 11 (C): N 116.934 116.934 118.004 -1.070 RESID 11 (C): HA 4.799 4.799 4.641 0.158 RESID 11 (C): CA 54.064 54.064 56.655 -2.591 RESID 11 (C): CB 45.772 45.772 30.593 15.179 RESID 11 (C): H 8.200 8.200 8.265 -0.065 RESID 12 (N): N 119.371 119.371 119.313 0.058 RESID 12 (N): HA 5.125 5.125 5.170 -0.045 RESID 12 (N): CA 48.437 48.437 50.118 -1.681 RESID 12 (N): CB 40.234 40.234 40.921 -0.687 RESID 12 (N): H 9.125 9.125 8.423 0.702 RESID 13 (P): HA 3.977 3.977 4.466 -0.489 RESID 13 (P): CA 61.328 61.328 64.152 -2.824 RESID 13 (P): CB 32.031 32.031 32.457 -0.426 RESID 14 (K): N 113.430 113.430 117.089 -3.659 RESID 14 (K): HA 4.228 4.228 4.384 -0.156 RESID 14 (K): CA 56.365 56.365 56.556 -0.191 RESID 14 (K): CB 32.266 32.266 32.670 -0.404 RESID 14 (K): H 7.648 7.648 8.150 -0.502 RESID 15 (N): N 119.066 119.066 117.865 1.201 RESID 15 (N): HA 4.642 4.642 4.789 -0.147 RESID 15 (N): CA 52.629 52.629 52.457 0.172 RESID 15 (N): CB 37.891 37.891 39.116 -1.225 RESID 15 (N): H 7.562 7.562 7.760 -0.198 RESID 16 (D): N 124.551 124.551 123.918 0.633 RESID 16 (D): HA 4.135 4.135 4.598 -0.463 RESID 16 (D): CA 55.902 55.902 54.607 1.295 RESID 16 (D): CB 41.930 41.930 40.537 1.393 RESID 16 (D): H 8.618 8.618 8.398 0.220 RESID 17 (K): N 127.750 127.750 124.460 3.290 RESID 17 (K): HA 4.669 4.669 4.563 0.106 RESID 17 (K): CB 31.094 31.094 32.122 -1.028 RESID 17 (K): H 7.913 7.913 8.466 -0.553 RESID 18 (C): N 122.012 122.012 117.299 4.713 RESID 18 (C): HA 4.979 4.979 4.357 0.622 RESID 18 (C): CA 56.883 56.883 60.080 -3.197 RESID 18 (C): CB 39.062 39.062 27.298 11.764 RESID 18 (C): H 9.343 9.343 7.565 1.778 RESID 19 (C): N 120.742 120.742 119.813 0.929 RESID 19 (C): HA 4.441 4.441 4.530 -0.089 RESID 19 (C): CA 54.765 54.765 57.726 -2.961 RESID 19 (C): CB 41.641 41.641 31.088 10.553 RESID 19 (C): H 9.347 9.347 8.384 0.963 RESID 20 (A): N 119.473 119.473 123.996 -4.523 RESID 20 (A): HA 4.116 4.116 3.950 0.166 RESID 20 (A): CA 54.527 54.527 53.276 1.251 RESID 20 (A): CB 18.907 18.907 17.873 1.034 RESID 20 (A): H 8.087 8.087 8.579 -0.492 RESID 21 (N): N 112.414 112.414 111.162 1.252 RESID 21 (N): HA 4.332 4.332 4.284 0.048 RESID 21 (N): CA 55.234 55.234 53.516 1.718 RESID 21 (N): CB 37.188 37.188 36.769 0.419 RESID 21 (N): H 8.660 8.660 8.464 0.196 RESID 22 (L): N 121.250 121.250 117.993 3.257 RESID 22 (L): HA 5.038 5.038 3.906 1.132 RESID 22 (L): CA 53.078 53.078 55.476 -2.398 RESID 22 (L): CB 45.118 45.118 42.527 2.591 RESID 22 (L): H 8.407 8.407 7.702 0.705 RESID 23 (V): N 116.883 116.883 117.232 -0.349 RESID 23 (V): HA 4.446 4.446 4.322 0.124 RESID 23 (V): CA 59.815 59.815 60.154 -0.339 RESID 23 (V): CB 35.547 35.547 35.581 -0.034 RESID 23 (V): H 9.184 9.184 8.109 1.075 RESID 24 (C): N 126.988 126.988 128.604 -1.616 RESID 24 (C): HA 4.569 4.569 5.179 -0.610 RESID 24 (C): CA 55.881 55.881 57.223 -1.342 RESID 24 (C): CB 38.345 38.345 25.623 12.722 RESID 24 (C): H 9.743 9.743 8.723 1.020 RESID 25 (S): N 123.484 123.484 122.691 0.793 RESID 25 (S): HA 4.452 4.452 4.488 -0.036 RESID 25 (S): CA 57.812 57.812 59.234 -1.422 RESID 25 (S): CB 63.906 63.906 64.358 -0.452 RESID 25 (S): H 8.338 8.338 8.603 -0.265 RESID 26 (S): N 125.516 125.516 124.407 1.109 RESID 26 (S): HA 3.868 3.868 4.204 -0.336 RESID 26 (S): CA 64.609 64.609 60.876 3.733 RESID 26 (S): CB 62.477 62.477 62.965 -0.488 RESID 26 (S): H 8.983 8.983 9.031 -0.048 RESID 27 (K): N 119.269 119.269 120.884 -1.615 RESID 27 (K): HA 4.040 4.040 4.158 -0.118 RESID 27 (K): CA 57.839 57.839 57.877 -0.038 RESID 27 (K): CB 33.203 33.203 32.511 0.692 RESID 27 (K): H 7.650 7.650 7.400 0.250 RESID 28 (H): N 112.008 112.008 116.009 -4.001 RESID 28 (H): HA 4.122 4.122 4.247 -0.125 RESID 28 (H): CA 55.436 55.436 56.905 -1.469 RESID 28 (H): CB 28.273 28.273 29.956 -1.683 RESID 28 (H): H 6.929 6.929 7.746 -0.817 RESID 29 (K): N 115.258 115.258 116.692 -1.434 RESID 29 (K): HA 3.838 3.838 4.167 -0.329 RESID 29 (K): CA 57.812 57.812 57.146 0.666 RESID 29 (K): CB 27.813 27.813 29.994 -2.181 RESID 29 (K): H 8.153 8.153 8.235 -0.082 RESID 30 (W): N 112.008 112.008 115.178 -3.170 RESID 30 (W): HA 5.802 5.802 5.280 0.522 RESID 30 (W): CA 54.328 54.328 53.831 0.497 RESID 30 (W): CB 31.118 31.118 30.271 0.847 RESID 30 (W): H 6.910 6.910 8.061 -1.151 RESID 31 (C): N 120.387 120.387 122.472 -2.085 RESID 31 (C): HA 4.983 4.983 4.978 0.005 RESID 31 (C): CA 54.779 54.779 58.562 -3.783 RESID 31 (C): CB 39.558 39.558 24.915 14.643 RESID 31 (C): H 8.581 8.581 8.757 -0.176 RESID 32 (K): N 122.824 122.824 124.607 -1.783 RESID 32 (K): HA 4.480 4.480 3.865 0.615 RESID 32 (K): CA 53.776 53.776 53.240 0.536 RESID 32 (K): CB 34.141 34.141 33.695 0.446 RESID 32 (K): H 9.326 9.326 8.454 0.872 RESID 33 (G): N 106.828 106.828 105.858 0.970 RESID 33 (G): CA 45.854 45.854 43.766 2.088 RESID 33 (G): H 8.424 8.424 8.250 0.174 RESID 34 (K): N 122.367 122.367 125.097 -2.730 RESID 34 (K): HA 4.085 4.085 4.080 0.005 RESID 34 (K): CA 57.811 57.811 57.109 0.702 RESID 34 (K): CB 33.471 33.471 32.249 1.222 RESID 34 (K): H 8.123 8.123 8.389 -0.266 N HA C CA CB H RESID 3 (D): 1.416 -0.098 ----- -0.104 -0.611 0.370 RESID 4 (C): -2.367 -0.335 ----- -3.051 13.160 -0.212 RESID 5 (L): 1.185 -0.296 ----- 0.997 -1.544 0.206 RESID 6 (G): 0.350 ----- ----- -1.064 ----- 0.003 RESID 7 (F): -1.103 -0.829 ----- 2.924 -1.312 0.006 RESID 8 (W): 0.900 0.051 ----- 0.542 0.321 0.956 RESID 9 (S): 1.946 -0.262 ----- 2.390 0.499 0.575 RESID 10 (A): -1.916 0.446 ----- 0.297 -0.175 -0.061 RESID 11 (C): -1.070 0.158 ----- -2.591 15.179 -0.065 RESID 12 (N): 0.058 -0.045 ----- -1.681 -0.687 0.702 RESID 13 (P): ----- -0.489 ----- -2.824 -0.426 ----- RESID 14 (K): -3.659 -0.156 ----- -0.191 -0.404 -0.502 RESID 15 (N): 1.201 -0.147 ----- 0.172 -1.225 -0.198 RESID 16 (D): 0.633 -0.463 ----- 1.295 1.393 0.220 RESID 17 (K): 3.290 0.106 ----- ----- -1.028 -0.553 RESID 18 (C): 4.713 0.622 ----- -3.197 11.764 1.778 RESID 19 (C): 0.929 -0.089 ----- -2.961 10.553 0.963 RESID 20 (A): -4.523 0.166 ----- 1.251 1.034 -0.492 RESID 21 (N): 1.252 0.048 ----- 1.718 0.419 0.196 RESID 22 (L): 3.257 1.132 ----- -2.398 2.591 0.705 RESID 23 (V): -0.349 0.124 ----- -0.339 -0.034 1.075 RESID 24 (C): -1.616 -0.610 ----- -1.342 12.722 1.020 RESID 25 (S): 0.793 -0.036 ----- -1.422 -0.452 -0.265 RESID 26 (S): 1.109 -0.336 ----- 3.733 -0.488 -0.048 RESID 27 (K): -1.615 -0.118 ----- -0.038 0.692 0.250 RESID 28 (H): -4.001 -0.125 ----- -1.469 -1.683 -0.817 RESID 29 (K): -1.434 -0.329 ----- 0.666 -2.181 -0.082 RESID 30 (W): -3.170 0.522 ----- 0.497 0.847 -1.151 RESID 31 (C): -2.085 0.005 ----- -3.783 14.643 -0.176 RESID 32 (K): -1.783 0.615 ----- 0.536 0.446 0.872 RESID 33 (G): 0.970 ----- ----- 2.088 ----- 0.174 RESID 34 (K): -2.730 0.005 ----- 0.702 1.222 -0.266 DATA CS_STAT_INFO N RMS: 2.204 ppm Count: 32 Average Difference: 0.345 +/- 2.211 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 35 Average Difference: 0.024 +/- 0.374 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: 1.895 ppm Count: 32 Average Difference: 0.282 +/- 1.904 ppm DATA CS_STAT_INFO CB RMS: 5.844 ppm Count: 31 Average Difference: -2.432 +/- 5.402 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 32 Average Difference: -0.173 +/- 0.619 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 120.145 -1.383 RESID 2 (N): HA 4.819 4.819 4.995 -0.176 RESID 2 (N): CA 53.210 53.210 53.099 0.111 RESID 2 (N): CB 39.095 39.095 39.586 -0.491 RESID 2 (N): H 8.792 8.792 8.259 0.533 RESID 3 (D): N 120.996 120.996 120.676 0.320 RESID 3 (D): HA 4.650 4.650 4.766 -0.116 RESID 3 (D): CA 54.095 54.095 54.248 -0.153 RESID 3 (D): CB 40.891 40.891 40.997 -0.106 RESID 3 (D): H 8.549 8.549 8.299 0.250 RESID 4 (C): N 115.969 115.969 118.072 -2.103 RESID 4 (C): HA 4.881 4.881 5.199 -0.318 RESID 4 (C): CA 54.434 54.434 57.586 -3.152 RESID 4 (C): CB 43.435 43.435 30.170 13.265 RESID 4 (C): H 8.054 8.054 8.200 -0.146 RESID 5 (L): N 121.566 121.566 120.361 1.205 RESID 5 (L): HA 4.431 4.431 4.727 -0.296 RESID 5 (L): CA 54.531 54.531 53.521 1.010 RESID 5 (L): CB 43.281 43.281 44.846 -1.565 RESID 5 (L): H 8.540 8.540 8.347 0.193 RESID 6 (G): N 108.453 108.453 107.828 0.625 RESID 6 (G): CA 43.281 43.281 44.072 -0.791 RESID 6 (G): H 8.235 8.235 8.192 0.043 RESID 7 (F): N 118.965 118.965 120.014 -1.049 RESID 7 (F): HA 3.408 3.408 4.175 -0.767 RESID 7 (F): CA 60.606 60.606 57.995 2.611 RESID 7 (F): CB 39.531 39.531 40.576 -1.045 RESID 7 (F): H 8.202 8.202 8.225 -0.023 RESID 8 (W): N 120.031 120.031 119.343 0.688 RESID 8 (W): HA 3.839 3.839 3.796 0.043 RESID 8 (W): CA 58.047 58.047 57.480 0.567 RESID 8 (W): CB 27.800 27.800 27.491 0.309 RESID 8 (W): H 9.067 9.067 8.098 0.969 RESID 9 (S): N 117.187 117.187 115.225 1.962 RESID 9 (S): HA 4.445 4.445 4.725 -0.280 RESID 9 (S): CA 59.703 59.703 57.269 2.434 RESID 9 (S): CB 64.804 64.804 64.317 0.487 RESID 9 (S): H 8.165 8.165 7.598 0.567 RESID 10 (A): N 127.547 127.547 129.459 -1.912 RESID 10 (A): HA 4.914 4.914 4.468 0.446 RESID 10 (A): CA 53.122 53.122 52.839 0.283 RESID 10 (A): CB 18.895 18.895 19.101 -0.206 RESID 10 (A): H 8.713 8.713 8.775 -0.062 RESID 11 (C): N 116.934 116.934 117.832 -0.898 RESID 11 (C): HA 4.799 4.799 4.635 0.164 RESID 11 (C): CA 54.064 54.064 56.739 -2.675 RESID 11 (C): CB 45.772 45.772 30.540 15.232 RESID 11 (C): H 8.200 8.200 8.268 -0.069 RESID 12 (N): N 119.371 119.371 119.347 0.024 RESID 12 (N): HA 5.125 5.125 5.168 -0.043 RESID 12 (N): CA 48.437 48.437 50.143 -1.706 RESID 12 (N): CB 40.234 40.234 40.930 -0.696 RESID 12 (N): H 9.125 9.125 8.419 0.706 RESID 13 (P): HA 3.977 3.977 4.466 -0.489 RESID 13 (P): CA 61.328 61.328 64.152 -2.824 RESID 13 (P): CB 32.031 32.031 32.400 -0.369 RESID 14 (K): N 113.430 113.430 117.372 -3.942 RESID 14 (K): HA 4.228 4.228 4.401 -0.173 RESID 14 (K): CA 56.365 56.365 56.614 -0.249 RESID 14 (K): CB 32.266 32.266 32.721 -0.455 RESID 14 (K): H 7.648 7.648 8.177 -0.529 RESID 15 (N): N 119.066 119.066 117.887 1.179 RESID 15 (N): HA 4.642 4.642 4.790 -0.148 RESID 15 (N): CA 52.629 52.629 52.433 0.196 RESID 15 (N): CB 37.891 37.891 39.057 -1.166 RESID 15 (N): H 7.562 7.562 7.763 -0.201 RESID 16 (D): N 124.551 124.551 123.995 0.556 RESID 16 (D): HA 4.135 4.135 4.582 -0.447 RESID 16 (D): CA 55.902 55.902 54.705 1.198 RESID 16 (D): CB 41.930 41.930 40.617 1.313 RESID 16 (D): H 8.618 8.618 8.389 0.229 RESID 17 (K): N 127.750 127.750 124.915 2.835 RESID 17 (K): HA 4.669 4.669 4.589 0.080 RESID 17 (K): CB 31.094 31.094 31.939 -0.845 RESID 17 (K): H 7.913 7.913 8.499 -0.586 RESID 18 (C): N 122.012 122.012 117.214 4.798 RESID 18 (C): HA 4.979 4.979 4.358 0.621 RESID 18 (C): CA 56.883 56.883 60.136 -3.253 RESID 18 (C): CB 39.062 39.062 27.388 11.674 RESID 18 (C): H 9.343 9.343 7.571 1.772 RESID 19 (C): N 120.742 120.742 119.854 0.888 RESID 19 (C): HA 4.441 4.441 4.530 -0.089 RESID 19 (C): CA 54.765 54.765 57.739 -2.974 RESID 19 (C): CB 41.641 41.641 31.007 10.634 RESID 19 (C): H 9.347 9.347 8.380 0.967 RESID 20 (A): N 119.473 119.473 123.914 -4.441 RESID 20 (A): HA 4.116 4.116 3.944 0.172 RESID 20 (A): CA 54.527 54.527 53.261 1.266 RESID 20 (A): CB 18.907 18.907 17.839 1.068 RESID 20 (A): H 8.087 8.087 8.584 -0.497 RESID 21 (N): N 112.414 112.414 111.334 1.080 RESID 21 (N): HA 4.332 4.332 4.297 0.035 RESID 21 (N): CA 55.234 55.234 53.559 1.675 RESID 21 (N): CB 37.188 37.188 36.892 0.296 RESID 21 (N): H 8.660 8.660 8.469 0.191 RESID 22 (L): N 121.250 121.250 118.115 3.135 RESID 22 (L): HA 5.038 5.038 3.914 1.124 RESID 22 (L): CA 53.078 53.078 55.408 -2.330 RESID 22 (L): CB 45.118 45.118 42.487 2.631 RESID 22 (L): H 8.407 8.407 7.760 0.647 RESID 23 (V): N 116.883 116.883 116.950 -0.067 RESID 23 (V): HA 4.446 4.446 4.315 0.131 RESID 23 (V): CA 59.815 59.815 60.142 -0.327 RESID 23 (V): CB 35.547 35.547 35.687 -0.140 RESID 23 (V): H 9.184 9.184 8.009 1.175 RESID 24 (C): N 126.988 126.988 128.266 -1.278 RESID 24 (C): HA 4.569 4.569 5.200 -0.631 RESID 24 (C): CA 55.881 55.881 57.193 -1.312 RESID 24 (C): CB 38.345 38.345 25.777 12.568 RESID 24 (C): H 9.743 9.743 8.672 1.071 RESID 25 (S): N 123.484 123.484 122.775 0.709 RESID 25 (S): HA 4.452 4.452 4.516 -0.064 RESID 25 (S): CA 57.812 57.812 59.025 -1.213 RESID 25 (S): CB 63.906 63.906 64.439 -0.533 RESID 25 (S): H 8.338 8.338 8.602 -0.264 RESID 26 (S): N 125.516 125.516 124.594 0.922 RESID 26 (S): HA 3.868 3.868 4.296 -0.428 RESID 26 (S): CA 64.609 64.609 60.771 3.838 RESID 26 (S): CB 62.477 62.477 62.964 -0.487 RESID 26 (S): H 8.983 8.983 8.948 0.035 RESID 27 (K): N 119.269 119.269 121.888 -2.619 RESID 27 (K): HA 4.040 4.040 4.242 -0.202 RESID 27 (K): CA 57.839 57.839 57.848 -0.009 RESID 27 (K): CB 33.203 33.203 32.564 0.639 RESID 27 (K): H 7.650 7.650 7.540 0.110 RESID 28 (H): N 112.008 112.008 116.627 -4.619 RESID 28 (H): HA 4.122 4.122 4.099 0.023 RESID 28 (H): CA 55.436 55.436 57.167 -1.731 RESID 28 (H): CB 28.273 28.273 29.831 -1.558 RESID 28 (H): H 6.929 6.929 7.788 -0.859 RESID 29 (K): N 115.258 115.258 116.659 -1.401 RESID 29 (K): HA 3.838 3.838 4.190 -0.352 RESID 29 (K): CA 57.812 57.812 57.047 0.765 RESID 29 (K): CB 27.813 27.813 29.943 -2.130 RESID 29 (K): H 8.153 8.153 8.223 -0.070 RESID 30 (W): N 112.008 112.008 115.185 -3.177 RESID 30 (W): HA 5.802 5.802 5.283 0.519 RESID 30 (W): CA 54.328 54.328 53.837 0.491 RESID 30 (W): CB 31.118 31.118 30.269 0.849 RESID 30 (W): H 6.910 6.910 8.063 -1.153 RESID 31 (C): N 120.387 120.387 122.486 -2.099 RESID 31 (C): HA 4.983 4.983 5.010 -0.027 RESID 31 (C): CA 54.779 54.779 58.544 -3.765 RESID 31 (C): CB 39.558 39.558 24.942 14.616 RESID 31 (C): H 8.581 8.581 8.758 -0.177 RESID 32 (K): N 122.824 122.824 124.532 -1.708 RESID 32 (K): HA 4.480 4.480 3.833 0.647 RESID 32 (K): CA 53.776 53.776 53.224 0.552 RESID 32 (K): CB 34.141 34.141 33.721 0.420 RESID 32 (K): H 9.326 9.326 8.404 0.922 RESID 33 (G): N 106.828 106.828 105.980 0.848 RESID 33 (G): CA 45.854 45.854 43.914 1.940 RESID 33 (G): H 8.424 8.424 8.208 0.216 RESID 34 (K): N 122.367 122.367 124.579 -2.212 RESID 34 (K): HA 4.085 4.085 4.201 -0.116 RESID 34 (K): CA 57.811 57.811 56.479 1.332 RESID 34 (K): CB 33.471 33.471 32.695 0.776 RESID 34 (K): H 8.123 8.123 8.366 -0.243 N HA C CA CB H RESID 3 (D): 0.320 -0.116 ----- -0.153 -0.106 0.250 RESID 4 (C): -2.103 -0.318 ----- -3.152 13.265 -0.146 RESID 5 (L): 1.205 -0.296 ----- 1.010 -1.565 0.193 RESID 6 (G): 0.625 ----- ----- -0.791 ----- 0.043 RESID 7 (F): -1.049 -0.767 ----- 2.611 -1.045 -0.023 RESID 8 (W): 0.688 0.043 ----- 0.567 0.309 0.969 RESID 9 (S): 1.962 -0.280 ----- 2.434 0.487 0.567 RESID 10 (A): -1.912 0.446 ----- 0.283 -0.206 -0.062 RESID 11 (C): -0.898 0.164 ----- -2.675 15.232 -0.069 RESID 12 (N): 0.024 -0.043 ----- -1.706 -0.696 0.706 RESID 13 (P): ----- -0.489 ----- -2.824 -0.369 ----- RESID 14 (K): -3.942 -0.173 ----- -0.249 -0.455 -0.529 RESID 15 (N): 1.179 -0.148 ----- 0.196 -1.166 -0.201 RESID 16 (D): 0.556 -0.447 ----- 1.198 1.313 0.229 RESID 17 (K): 2.835 0.080 ----- ----- -0.845 -0.586 RESID 18 (C): 4.798 0.621 ----- -3.253 11.674 1.772 RESID 19 (C): 0.888 -0.089 ----- -2.974 10.634 0.967 RESID 20 (A): -4.441 0.172 ----- 1.266 1.068 -0.497 RESID 21 (N): 1.080 0.035 ----- 1.675 0.296 0.191 RESID 22 (L): 3.135 1.124 ----- -2.330 2.631 0.647 RESID 23 (V): -0.067 0.131 ----- -0.327 -0.140 1.175 RESID 24 (C): -1.278 -0.631 ----- -1.312 12.568 1.071 RESID 25 (S): 0.709 -0.064 ----- -1.213 -0.533 -0.264 RESID 26 (S): 0.922 -0.428 ----- 3.838 -0.487 0.035 RESID 27 (K): -2.619 -0.202 ----- -0.009 0.639 0.110 RESID 28 (H): -4.619 0.023 ----- -1.731 -1.558 -0.859 RESID 29 (K): -1.401 -0.352 ----- 0.765 -2.130 -0.070 RESID 30 (W): -3.177 0.519 ----- 0.491 0.849 -1.153 RESID 31 (C): -2.099 -0.027 ----- -3.765 14.616 -0.177 RESID 32 (K): -1.708 0.647 ----- 0.552 0.420 0.922 RESID 33 (G): 0.848 ----- ----- 1.940 ----- 0.216 RESID 34 (K): -2.212 -0.116 ----- 1.332 0.776 -0.243 DATA CS_STAT_INFO N RMS: 2.195 ppm Count: 32 Average Difference: 0.410 +/- 2.191 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 35 Average Difference: 0.037 +/- 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: 1.900 ppm Count: 32 Average Difference: 0.256 +/- 1.912 ppm DATA CS_STAT_INFO CB RMS: 5.834 ppm Count: 31 Average Difference: -2.419 +/- 5.397 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 32 Average Difference: -0.179 +/- 0.630 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 120.822 -2.060 RESID 2 (N): HA 4.819 4.819 4.852 -0.033 RESID 2 (N): CA 53.210 53.210 52.799 0.411 RESID 2 (N): CB 39.095 39.095 38.947 0.148 RESID 2 (N): H 8.792 8.792 8.331 0.461 RESID 3 (D): N 120.996 120.996 121.252 -0.256 RESID 3 (D): HA 4.650 4.650 4.865 -0.215 RESID 3 (D): CA 54.095 54.095 54.038 0.057 RESID 3 (D): CB 40.891 40.891 42.564 -1.673 RESID 3 (D): H 8.549 8.549 8.618 -0.069 RESID 4 (C): N 115.969 115.969 117.217 -1.248 RESID 4 (C): HA 4.881 4.881 5.562 -0.681 RESID 4 (C): CA 54.434 54.434 57.211 -2.777 RESID 4 (C): CB 43.435 43.435 31.164 12.271 RESID 4 (C): H 8.054 8.054 8.499 -0.445 RESID 5 (L): N 121.566 121.566 120.223 1.343 RESID 5 (L): HA 4.431 4.431 4.729 -0.298 RESID 5 (L): CA 54.531 54.531 53.456 1.075 RESID 5 (L): CB 43.281 43.281 44.860 -1.579 RESID 5 (L): H 8.540 8.540 8.332 0.208 RESID 6 (G): N 108.453 108.453 107.852 0.601 RESID 6 (G): CA 43.281 43.281 44.080 -0.799 RESID 6 (G): H 8.235 8.235 8.199 0.036 RESID 7 (F): N 118.965 118.965 120.014 -1.049 RESID 7 (F): HA 3.408 3.408 4.177 -0.769 RESID 7 (F): CA 60.606 60.606 57.991 2.615 RESID 7 (F): CB 39.531 39.531 40.578 -1.047 RESID 7 (F): H 8.202 8.202 8.221 -0.019 RESID 8 (W): N 120.031 120.031 119.549 0.482 RESID 8 (W): HA 3.839 3.839 3.802 0.037 RESID 8 (W): CA 58.047 58.047 57.335 0.712 RESID 8 (W): CB 27.800 27.800 27.522 0.278 RESID 8 (W): H 9.067 9.067 8.061 1.006 RESID 9 (S): N 117.187 117.187 115.382 1.805 RESID 9 (S): HA 4.445 4.445 4.725 -0.280 RESID 9 (S): CA 59.703 59.703 57.065 2.638 RESID 9 (S): CB 64.804 64.804 64.212 0.592 RESID 9 (S): H 8.165 8.165 7.564 0.601 RESID 10 (A): N 127.547 127.547 129.508 -1.961 RESID 10 (A): HA 4.914 4.914 4.460 0.454 RESID 10 (A): CA 53.122 53.122 52.851 0.271 RESID 10 (A): CB 18.895 18.895 19.075 -0.180 RESID 10 (A): H 8.713 8.713 8.777 -0.064 RESID 11 (C): N 116.934 116.934 117.864 -0.930 RESID 11 (C): HA 4.799 4.799 4.635 0.164 RESID 11 (C): CA 54.064 54.064 56.727 -2.663 RESID 11 (C): CB 45.772 45.772 30.549 15.223 RESID 11 (C): H 8.200 8.200 8.264 -0.064 RESID 12 (N): N 119.371 119.371 119.346 0.025 RESID 12 (N): HA 5.125 5.125 5.168 -0.043 RESID 12 (N): CA 48.437 48.437 50.136 -1.699 RESID 12 (N): CB 40.234 40.234 40.919 -0.685 RESID 12 (N): H 9.125 9.125 8.423 0.702 RESID 13 (P): HA 3.977 3.977 4.465 -0.488 RESID 13 (P): CA 61.328 61.328 64.133 -2.805 RESID 13 (P): CB 32.031 32.031 32.394 -0.363 RESID 14 (K): N 113.430 113.430 117.446 -4.016 RESID 14 (K): HA 4.228 4.228 4.398 -0.170 RESID 14 (K): CA 56.365 56.365 56.615 -0.250 RESID 14 (K): CB 32.266 32.266 32.712 -0.447 RESID 14 (K): H 7.648 7.648 8.189 -0.541 RESID 15 (N): N 119.066 119.066 117.839 1.227 RESID 15 (N): HA 4.642 4.642 4.797 -0.155 RESID 15 (N): CA 52.629 52.629 52.434 0.195 RESID 15 (N): CB 37.891 37.891 39.109 -1.218 RESID 15 (N): H 7.562 7.562 7.754 -0.192 RESID 16 (D): N 124.551 124.551 124.045 0.506 RESID 16 (D): HA 4.135 4.135 4.582 -0.447 RESID 16 (D): CA 55.902 55.902 54.677 1.225 RESID 16 (D): CB 41.930 41.930 40.624 1.306 RESID 16 (D): H 8.618 8.618 8.395 0.223 RESID 17 (K): N 127.750 127.750 124.836 2.914 RESID 17 (K): HA 4.669 4.669 4.587 0.082 RESID 17 (K): CB 31.094 31.094 31.997 -0.903 RESID 17 (K): H 7.913 7.913 8.491 -0.578 RESID 18 (C): N 122.012 122.012 117.256 4.756 RESID 18 (C): HA 4.979 4.979 4.359 0.620 RESID 18 (C): CA 56.883 56.883 60.132 -3.249 RESID 18 (C): CB 39.062 39.062 27.381 11.681 RESID 18 (C): H 9.343 9.343 7.584 1.759 RESID 19 (C): N 120.742 120.742 119.960 0.782 RESID 19 (C): HA 4.441 4.441 4.531 -0.090 RESID 19 (C): CA 54.765 54.765 57.851 -3.086 RESID 19 (C): CB 41.641 41.641 30.899 10.742 RESID 19 (C): H 9.347 9.347 8.382 0.965 RESID 20 (A): N 119.473 119.473 123.894 -4.421 RESID 20 (A): HA 4.116 4.116 3.947 0.169 RESID 20 (A): CA 54.527 54.527 53.272 1.255 RESID 20 (A): CB 18.907 18.907 17.888 1.019 RESID 20 (A): H 8.087 8.087 8.578 -0.491 RESID 21 (N): N 112.414 112.414 111.478 0.936 RESID 21 (N): HA 4.332 4.332 4.308 0.024 RESID 21 (N): CA 55.234 55.234 53.528 1.706 RESID 21 (N): CB 37.188 37.188 36.744 0.444 RESID 21 (N): H 8.660 8.660 8.467 0.193 RESID 22 (L): N 121.250 121.250 118.144 3.106 RESID 22 (L): HA 5.038 5.038 3.934 1.104 RESID 22 (L): CA 53.078 53.078 55.355 -2.276 RESID 22 (L): CB 45.118 45.118 42.725 2.393 RESID 22 (L): H 8.407 8.407 7.756 0.651 RESID 23 (V): N 116.883 116.883 116.572 0.311 RESID 23 (V): HA 4.446 4.446 4.345 0.101 RESID 23 (V): CA 59.815 59.815 59.920 -0.105 RESID 23 (V): CB 35.547 35.547 35.444 0.103 RESID 23 (V): H 9.184 9.184 8.038 1.146 RESID 24 (C): N 126.988 126.988 127.826 -0.838 RESID 24 (C): HA 4.569 4.569 5.181 -0.612 RESID 24 (C): CA 55.881 55.881 57.076 -1.195 RESID 24 (C): CB 38.345 38.345 25.759 12.586 RESID 24 (C): H 9.743 9.743 8.748 0.995 RESID 25 (S): N 123.484 123.484 122.758 0.726 RESID 25 (S): HA 4.452 4.452 4.530 -0.078 RESID 25 (S): CA 57.812 57.812 58.986 -1.174 RESID 25 (S): CB 63.906 63.906 64.250 -0.344 RESID 25 (S): H 8.338 8.338 8.619 -0.281 RESID 26 (S): N 125.516 125.516 124.901 0.615 RESID 26 (S): HA 3.868 3.868 4.380 -0.512 RESID 26 (S): CA 64.609 64.609 60.443 4.166 RESID 26 (S): CB 62.477 62.477 63.044 -0.567 RESID 26 (S): H 8.983 8.983 8.895 0.088 RESID 27 (K): N 119.269 119.269 121.536 -2.267 RESID 27 (K): HA 4.040 4.040 4.281 -0.241 RESID 27 (K): CA 57.839 57.839 57.331 0.508 RESID 27 (K): CB 33.203 33.203 32.537 0.666 RESID 27 (K): H 7.650 7.650 7.558 0.092 RESID 28 (H): N 112.008 112.008 116.516 -4.508 RESID 28 (H): HA 4.122 4.122 4.230 -0.108 RESID 28 (H): CA 55.436 55.436 56.707 -1.271 RESID 28 (H): CB 28.273 28.273 29.879 -1.606 RESID 28 (H): H 6.929 6.929 7.646 -0.717 RESID 29 (K): N 115.258 115.258 116.679 -1.421 RESID 29 (K): HA 3.838 3.838 4.189 -0.351 RESID 29 (K): CA 57.812 57.812 57.010 0.802 RESID 29 (K): CB 27.813 27.813 29.997 -2.184 RESID 29 (K): H 8.153 8.153 8.217 -0.064 RESID 30 (W): N 112.008 112.008 115.181 -3.173 RESID 30 (W): HA 5.802 5.802 5.281 0.521 RESID 30 (W): CA 54.328 54.328 53.833 0.495 RESID 30 (W): CB 31.118 31.118 30.264 0.854 RESID 30 (W): H 6.910 6.910 8.063 -1.153 RESID 31 (C): N 120.387 120.387 122.482 -2.095 RESID 31 (C): HA 4.983 4.983 5.014 -0.031 RESID 31 (C): CA 54.779 54.779 58.539 -3.760 RESID 31 (C): CB 39.558 39.558 24.948 14.610 RESID 31 (C): H 8.581 8.581 8.754 -0.173 RESID 32 (K): N 122.824 122.824 124.525 -1.701 RESID 32 (K): HA 4.480 4.480 3.842 0.638 RESID 32 (K): CA 53.776 53.776 53.234 0.542 RESID 32 (K): CB 34.141 34.141 33.737 0.404 RESID 32 (K): H 9.326 9.326 8.403 0.923 RESID 33 (G): N 106.828 106.828 105.945 0.883 RESID 33 (G): CA 45.854 45.854 43.920 1.934 RESID 33 (G): H 8.424 8.424 8.250 0.174 RESID 34 (K): N 122.367 122.367 125.591 -3.224 RESID 34 (K): HA 4.085 4.085 4.205 -0.120 RESID 34 (K): CA 57.811 57.811 56.450 1.361 RESID 34 (K): CB 33.471 33.471 32.343 1.128 RESID 34 (K): H 8.123 8.123 8.345 -0.222 N HA C CA CB H RESID 3 (D): -0.256 -0.215 ----- 0.057 -1.673 -0.069 RESID 4 (C): -1.248 -0.681 ----- -2.777 12.271 -0.445 RESID 5 (L): 1.343 -0.298 ----- 1.075 -1.579 0.208 RESID 6 (G): 0.601 ----- ----- -0.799 ----- 0.036 RESID 7 (F): -1.049 -0.769 ----- 2.615 -1.047 -0.019 RESID 8 (W): 0.482 0.037 ----- 0.712 0.278 1.006 RESID 9 (S): 1.805 -0.280 ----- 2.638 0.592 0.601 RESID 10 (A): -1.961 0.454 ----- 0.271 -0.180 -0.064 RESID 11 (C): -0.930 0.164 ----- -2.663 15.223 -0.064 RESID 12 (N): 0.025 -0.043 ----- -1.699 -0.685 0.702 RESID 13 (P): ----- -0.488 ----- -2.805 -0.363 ----- RESID 14 (K): -4.016 -0.170 ----- -0.250 -0.447 -0.541 RESID 15 (N): 1.227 -0.155 ----- 0.195 -1.218 -0.192 RESID 16 (D): 0.506 -0.447 ----- 1.225 1.306 0.223 RESID 17 (K): 2.914 0.082 ----- ----- -0.903 -0.578 RESID 18 (C): 4.756 0.620 ----- -3.249 11.681 1.759 RESID 19 (C): 0.782 -0.090 ----- -3.086 10.742 0.965 RESID 20 (A): -4.421 0.169 ----- 1.255 1.019 -0.491 RESID 21 (N): 0.936 0.024 ----- 1.706 0.444 0.193 RESID 22 (L): 3.106 1.104 ----- -2.276 2.393 0.651 RESID 23 (V): 0.311 0.101 ----- -0.105 0.103 1.146 RESID 24 (C): -0.838 -0.612 ----- -1.195 12.586 0.995 RESID 25 (S): 0.726 -0.078 ----- -1.174 -0.344 -0.281 RESID 26 (S): 0.615 -0.512 ----- 4.166 -0.567 0.088 RESID 27 (K): -2.267 -0.241 ----- 0.508 0.666 0.092 RESID 28 (H): -4.508 -0.108 ----- -1.271 -1.606 -0.717 RESID 29 (K): -1.421 -0.351 ----- 0.802 -2.184 -0.064 RESID 30 (W): -3.173 0.521 ----- 0.495 0.854 -1.153 RESID 31 (C): -2.095 -0.031 ----- -3.760 14.610 -0.173 RESID 32 (K): -1.701 0.638 ----- 0.542 0.404 0.923 RESID 33 (G): 0.883 ----- ----- 1.934 ----- 0.174 RESID 34 (K): -3.224 -0.120 ----- 1.361 1.128 -0.222 DATA CS_STAT_INFO N RMS: 2.199 ppm Count: 32 Average Difference: 0.442 +/- 2.188 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 35 Average Difference: 0.055 +/- 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: 1.906 ppm Count: 32 Average Difference: 0.161 +/- 1.929 ppm DATA CS_STAT_INFO CB RMS: 5.778 ppm Count: 31 Average Difference: -2.376 +/- 5.354 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 32 Average Difference: -0.161 +/- 0.626 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 120.684 -1.922 RESID 2 (N): HA 4.819 4.819 4.694 0.125 RESID 2 (N): CA 53.210 53.210 52.859 0.351 RESID 2 (N): CB 39.095 39.095 39.424 -0.329 RESID 2 (N): H 8.792 8.792 8.492 0.300 RESID 3 (D): N 120.996 120.996 121.562 -0.566 RESID 3 (D): HA 4.650 4.650 4.890 -0.240 RESID 3 (D): CA 54.095 54.095 53.244 0.851 RESID 3 (D): CB 40.891 40.891 40.960 -0.069 RESID 3 (D): H 8.549 8.549 8.440 0.109 RESID 4 (C): N 115.969 115.969 116.906 -0.937 RESID 4 (C): HA 4.881 4.881 5.205 -0.324 RESID 4 (C): CA 54.434 54.434 56.269 -1.835 RESID 4 (C): CB 43.435 43.435 29.984 13.451 RESID 4 (C): H 8.054 8.054 8.296 -0.242 RESID 5 (L): N 121.566 121.566 120.273 1.293 RESID 5 (L): HA 4.431 4.431 4.731 -0.300 RESID 5 (L): CA 54.531 54.531 53.465 1.066 RESID 5 (L): CB 43.281 43.281 44.893 -1.612 RESID 5 (L): H 8.540 8.540 8.332 0.208 RESID 6 (G): N 108.453 108.453 107.882 0.571 RESID 6 (G): CA 43.281 43.281 44.111 -0.830 RESID 6 (G): H 8.235 8.235 8.209 0.026 RESID 7 (F): N 118.965 118.965 120.021 -1.056 RESID 7 (F): HA 3.408 3.408 4.174 -0.766 RESID 7 (F): CA 60.606 60.606 57.988 2.618 RESID 7 (F): CB 39.531 39.531 40.568 -1.037 RESID 7 (F): H 8.202 8.202 8.215 -0.013 RESID 8 (W): N 120.031 120.031 120.082 -0.051 RESID 8 (W): HA 3.839 3.839 3.836 0.003 RESID 8 (W): CA 58.047 58.047 57.357 0.690 RESID 8 (W): CB 27.800 27.800 27.398 0.402 RESID 8 (W): H 9.067 9.067 7.996 1.071 RESID 9 (S): N 117.187 117.187 115.664 1.523 RESID 9 (S): HA 4.445 4.445 4.729 -0.284 RESID 9 (S): CA 59.703 59.703 57.293 2.410 RESID 9 (S): CB 64.804 64.804 64.238 0.566 RESID 9 (S): H 8.165 8.165 7.616 0.549 RESID 10 (A): N 127.547 127.547 129.660 -2.113 RESID 10 (A): HA 4.914 4.914 4.476 0.438 RESID 10 (A): CA 53.122 53.122 52.910 0.212 RESID 10 (A): CB 18.895 18.895 19.052 -0.157 RESID 10 (A): H 8.713 8.713 8.843 -0.130 RESID 11 (C): N 116.934 116.934 117.964 -1.030 RESID 11 (C): HA 4.799 4.799 4.640 0.159 RESID 11 (C): CA 54.064 54.064 56.706 -2.642 RESID 11 (C): CB 45.772 45.772 30.570 15.202 RESID 11 (C): H 8.200 8.200 8.268 -0.068 RESID 12 (N): N 119.371 119.371 119.314 0.057 RESID 12 (N): HA 5.125 5.125 5.171 -0.046 RESID 12 (N): CA 48.437 48.437 50.135 -1.698 RESID 12 (N): CB 40.234 40.234 40.962 -0.728 RESID 12 (N): H 9.125 9.125 8.419 0.706 RESID 13 (P): HA 3.977 3.977 4.466 -0.489 RESID 13 (P): CA 61.328 61.328 64.192 -2.864 RESID 13 (P): CB 32.031 32.031 32.417 -0.387 RESID 14 (K): N 113.430 113.430 117.543 -4.113 RESID 14 (K): HA 4.228 4.228 4.396 -0.168 RESID 14 (K): CA 56.365 56.365 56.607 -0.242 RESID 14 (K): CB 32.266 32.266 32.661 -0.395 RESID 14 (K): H 7.648 7.648 8.216 -0.568 RESID 15 (N): N 119.066 119.066 117.616 1.450 RESID 15 (N): HA 4.642 4.642 4.802 -0.160 RESID 15 (N): CA 52.629 52.629 52.596 0.033 RESID 15 (N): CB 37.891 37.891 39.407 -1.516 RESID 15 (N): H 7.562 7.562 7.695 -0.133 RESID 16 (D): N 124.551 124.551 124.230 0.321 RESID 16 (D): HA 4.135 4.135 4.578 -0.443 RESID 16 (D): CA 55.902 55.902 54.685 1.217 RESID 16 (D): CB 41.930 41.930 40.606 1.324 RESID 16 (D): H 8.618 8.618 8.402 0.216 RESID 17 (K): N 127.750 127.750 124.823 2.927 RESID 17 (K): HA 4.669 4.669 4.601 0.068 RESID 17 (K): CB 31.094 31.094 31.656 -0.562 RESID 17 (K): H 7.913 7.913 8.490 -0.577 RESID 18 (C): N 122.012 122.012 117.375 4.637 RESID 18 (C): HA 4.979 4.979 4.361 0.618 RESID 18 (C): CA 56.883 56.883 60.170 -3.287 RESID 18 (C): CB 39.062 39.062 27.439 11.623 RESID 18 (C): H 9.343 9.343 7.596 1.747 RESID 19 (C): N 120.742 120.742 119.882 0.860 RESID 19 (C): HA 4.441 4.441 4.531 -0.090 RESID 19 (C): CA 54.765 54.765 57.846 -3.081 RESID 19 (C): CB 41.641 41.641 30.941 10.700 RESID 19 (C): H 9.347 9.347 8.382 0.965 RESID 20 (A): N 119.473 119.473 123.930 -4.457 RESID 20 (A): HA 4.116 4.116 3.945 0.171 RESID 20 (A): CA 54.527 54.527 53.273 1.254 RESID 20 (A): CB 18.907 18.907 17.889 1.018 RESID 20 (A): H 8.087 8.087 8.576 -0.489 RESID 21 (N): N 112.414 112.414 111.522 0.892 RESID 21 (N): HA 4.332 4.332 4.309 0.023 RESID 21 (N): CA 55.234 55.234 53.522 1.712 RESID 21 (N): CB 37.188 37.188 36.766 0.422 RESID 21 (N): H 8.660 8.660 8.465 0.195 RESID 22 (L): N 121.250 121.250 118.099 3.151 RESID 22 (L): HA 5.038 5.038 3.934 1.104 RESID 22 (L): CA 53.078 53.078 55.285 -2.207 RESID 22 (L): CB 45.118 45.118 42.618 2.500 RESID 22 (L): H 8.407 8.407 7.822 0.585 RESID 23 (V): N 116.883 116.883 117.668 -0.785 RESID 23 (V): HA 4.446 4.446 4.309 0.137 RESID 23 (V): CA 59.815 59.815 59.903 -0.088 RESID 23 (V): CB 35.547 35.547 35.388 0.159 RESID 23 (V): H 9.184 9.184 8.091 1.093 RESID 24 (C): N 126.988 126.988 127.729 -0.741 RESID 24 (C): HA 4.569 4.569 5.148 -0.579 RESID 24 (C): CA 55.881 55.881 57.122 -1.241 RESID 24 (C): CB 38.345 38.345 26.029 12.316 RESID 24 (C): H 9.743 9.743 8.695 1.048 RESID 25 (S): N 123.484 123.484 122.971 0.513 RESID 25 (S): HA 4.452 4.452 4.507 -0.055 RESID 25 (S): CA 57.812 57.812 59.044 -1.232 RESID 25 (S): CB 63.906 63.906 64.406 -0.500 RESID 25 (S): H 8.338 8.338 8.598 -0.260 RESID 26 (S): N 125.516 125.516 125.434 0.082 RESID 26 (S): HA 3.868 3.868 4.383 -0.515 RESID 26 (S): CA 64.609 64.609 60.663 3.946 RESID 26 (S): CB 62.477 62.477 62.945 -0.468 RESID 26 (S): H 8.983 8.983 8.846 0.137 RESID 27 (K): N 119.269 119.269 121.517 -2.248 RESID 27 (K): HA 4.040 4.040 4.307 -0.267 RESID 27 (K): CA 57.839 57.839 57.264 0.575 RESID 27 (K): CB 33.203 33.203 32.667 0.535 RESID 27 (K): H 7.650 7.650 7.600 0.050 RESID 28 (H): N 112.008 112.008 116.477 -4.469 RESID 28 (H): HA 4.122 4.122 4.250 -0.128 RESID 28 (H): CA 55.436 55.436 57.214 -1.778 RESID 28 (H): CB 28.273 28.273 29.801 -1.528 RESID 28 (H): H 6.929 6.929 7.787 -0.858 RESID 29 (K): N 115.258 115.258 116.647 -1.389 RESID 29 (K): HA 3.838 3.838 4.188 -0.350 RESID 29 (K): CA 57.812 57.812 57.081 0.731 RESID 29 (K): CB 27.813 27.813 29.861 -2.048 RESID 29 (K): H 8.153 8.153 8.228 -0.075 RESID 30 (W): N 112.008 112.008 115.208 -3.200 RESID 30 (W): HA 5.802 5.802 5.303 0.499 RESID 30 (W): CA 54.328 54.328 53.843 0.485 RESID 30 (W): CB 31.118 31.118 30.302 0.816 RESID 30 (W): H 6.910 6.910 8.065 -1.155 RESID 31 (C): N 120.387 120.387 122.482 -2.095 RESID 31 (C): HA 4.983 4.983 5.014 -0.031 RESID 31 (C): CA 54.779 54.779 58.526 -3.747 RESID 31 (C): CB 39.558 39.558 24.941 14.617 RESID 31 (C): H 8.581 8.581 8.766 -0.185 RESID 32 (K): N 122.824 122.824 124.504 -1.680 RESID 32 (K): HA 4.480 4.480 3.818 0.662 RESID 32 (K): CA 53.776 53.776 53.212 0.564 RESID 32 (K): CB 34.141 34.141 33.695 0.446 RESID 32 (K): H 9.326 9.326 8.396 0.930 RESID 33 (G): N 106.828 106.828 105.981 0.847 RESID 33 (G): CA 45.854 45.854 43.905 1.949 RESID 33 (G): H 8.424 8.424 8.192 0.232 RESID 34 (K): N 122.367 122.367 124.911 -2.544 RESID 34 (K): HA 4.085 4.085 4.151 -0.066 RESID 34 (K): CA 57.811 57.811 56.849 0.962 RESID 34 (K): CB 33.471 33.471 32.656 0.815 RESID 34 (K): H 8.123 8.123 8.402 -0.279 N HA C CA CB H RESID 3 (D): -0.566 -0.240 ----- 0.851 -0.069 0.109 RESID 4 (C): -0.937 -0.324 ----- -1.835 13.451 -0.242 RESID 5 (L): 1.293 -0.300 ----- 1.066 -1.612 0.208 RESID 6 (G): 0.571 ----- ----- -0.830 ----- 0.026 RESID 7 (F): -1.056 -0.766 ----- 2.618 -1.037 -0.013 RESID 8 (W): -0.051 0.003 ----- 0.690 0.402 1.071 RESID 9 (S): 1.523 -0.284 ----- 2.410 0.566 0.549 RESID 10 (A): -2.113 0.438 ----- 0.212 -0.157 -0.130 RESID 11 (C): -1.030 0.159 ----- -2.642 15.202 -0.068 RESID 12 (N): 0.057 -0.046 ----- -1.698 -0.728 0.706 RESID 13 (P): ----- -0.489 ----- -2.864 -0.387 ----- RESID 14 (K): -4.113 -0.168 ----- -0.242 -0.395 -0.568 RESID 15 (N): 1.450 -0.160 ----- 0.033 -1.516 -0.133 RESID 16 (D): 0.321 -0.443 ----- 1.217 1.324 0.216 RESID 17 (K): 2.927 0.068 ----- ----- -0.562 -0.577 RESID 18 (C): 4.637 0.618 ----- -3.287 11.623 1.747 RESID 19 (C): 0.860 -0.090 ----- -3.081 10.700 0.965 RESID 20 (A): -4.457 0.171 ----- 1.254 1.018 -0.489 RESID 21 (N): 0.892 0.023 ----- 1.712 0.422 0.195 RESID 22 (L): 3.151 1.104 ----- -2.207 2.500 0.585 RESID 23 (V): -0.785 0.137 ----- -0.088 0.159 1.093 RESID 24 (C): -0.741 -0.579 ----- -1.241 12.316 1.048 RESID 25 (S): 0.513 -0.055 ----- -1.232 -0.500 -0.260 RESID 26 (S): 0.082 -0.515 ----- 3.946 -0.468 0.137 RESID 27 (K): -2.248 -0.267 ----- 0.575 0.535 0.050 RESID 28 (H): -4.469 -0.128 ----- -1.778 -1.528 -0.858 RESID 29 (K): -1.389 -0.350 ----- 0.731 -2.048 -0.075 RESID 30 (W): -3.200 0.499 ----- 0.485 0.816 -1.155 RESID 31 (C): -2.095 -0.031 ----- -3.747 14.617 -0.185 RESID 32 (K): -1.680 0.662 ----- 0.564 0.446 0.930 RESID 33 (G): 0.847 ----- ----- 1.949 ----- 0.232 RESID 34 (K): -2.544 -0.066 ----- 0.962 0.815 -0.279 DATA CS_STAT_INFO N RMS: 2.161 ppm Count: 32 Average Difference: 0.509 +/- 2.134 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 35 Average Difference: 0.040 +/- 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: 1.858 ppm Count: 32 Average Difference: 0.161 +/- 1.881 ppm DATA CS_STAT_INFO CB RMS: 5.827 ppm Count: 31 Average Difference: -2.438 +/- 5.381 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 32 Average Difference: -0.160 +/- 0.626 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 119.138 -0.376 RESID 2 (N): HA 4.819 4.819 4.858 -0.039 RESID 2 (N): CA 53.210 53.210 52.477 0.733 RESID 2 (N): CB 39.095 39.095 40.340 -1.245 RESID 2 (N): H 8.792 8.792 8.040 0.752 RESID 3 (D): N 120.996 120.996 122.110 -1.114 RESID 3 (D): HA 4.650 4.650 4.988 -0.338 RESID 3 (D): CA 54.095 54.095 54.263 -0.168 RESID 3 (D): CB 40.891 40.891 42.062 -1.171 RESID 3 (D): H 8.549 8.549 8.589 -0.040 RESID 4 (C): N 115.969 115.969 116.296 -0.327 RESID 4 (C): HA 4.881 4.881 5.297 -0.416 RESID 4 (C): CA 54.434 54.434 56.728 -2.294 RESID 4 (C): CB 43.435 43.435 30.456 12.979 RESID 4 (C): H 8.054 8.054 8.364 -0.310 RESID 5 (L): N 121.566 121.566 120.326 1.240 RESID 5 (L): HA 4.431 4.431 4.726 -0.295 RESID 5 (L): CA 54.531 54.531 53.584 0.947 RESID 5 (L): CB 43.281 43.281 44.836 -1.555 RESID 5 (L): H 8.540 8.540 8.351 0.189 RESID 6 (G): N 108.453 108.453 107.934 0.519 RESID 6 (G): CA 43.281 43.281 44.090 -0.810 RESID 6 (G): H 8.235 8.235 8.214 0.021 RESID 7 (F): N 118.965 118.965 120.013 -1.048 RESID 7 (F): HA 3.408 3.408 4.175 -0.767 RESID 7 (F): CA 60.606 60.606 58.005 2.601 RESID 7 (F): CB 39.531 39.531 40.563 -1.032 RESID 7 (F): H 8.202 8.202 8.217 -0.015 RESID 8 (W): N 120.031 120.031 120.040 -0.009 RESID 8 (W): HA 3.839 3.839 3.815 0.024 RESID 8 (W): CA 58.047 58.047 57.343 0.704 RESID 8 (W): CB 27.800 27.800 27.411 0.389 RESID 8 (W): H 9.067 9.067 7.996 1.071 RESID 9 (S): N 117.187 117.187 115.693 1.494 RESID 9 (S): HA 4.445 4.445 4.705 -0.260 RESID 9 (S): CA 59.703 59.703 57.359 2.344 RESID 9 (S): CB 64.804 64.804 64.158 0.646 RESID 9 (S): H 8.165 8.165 7.613 0.552 RESID 10 (A): N 127.547 127.547 129.752 -2.205 RESID 10 (A): HA 4.914 4.914 4.462 0.452 RESID 10 (A): CA 53.122 53.122 52.894 0.228 RESID 10 (A): CB 18.895 18.895 19.008 -0.113 RESID 10 (A): H 8.713 8.713 8.835 -0.122 RESID 11 (C): N 116.934 116.934 118.054 -1.120 RESID 11 (C): HA 4.799 4.799 4.647 0.152 RESID 11 (C): CA 54.064 54.064 56.613 -2.549 RESID 11 (C): CB 45.772 45.772 30.615 15.157 RESID 11 (C): H 8.200 8.200 8.269 -0.069 RESID 12 (N): N 119.371 119.371 119.293 0.078 RESID 12 (N): HA 5.125 5.125 5.164 -0.039 RESID 12 (N): CA 48.437 48.437 50.169 -1.732 RESID 12 (N): CB 40.234 40.234 40.938 -0.704 RESID 12 (N): H 9.125 9.125 8.418 0.707 RESID 13 (P): HA 3.977 3.977 4.460 -0.483 RESID 13 (P): CA 61.328 61.328 64.118 -2.790 RESID 13 (P): CB 32.031 32.031 32.486 -0.455 RESID 14 (K): N 113.430 113.430 116.959 -3.529 RESID 14 (K): HA 4.228 4.228 4.397 -0.169 RESID 14 (K): CA 56.365 56.365 56.590 -0.225 RESID 14 (K): CB 32.266 32.266 32.707 -0.441 RESID 14 (K): H 7.648 7.648 8.165 -0.517 RESID 15 (N): N 119.066 119.066 118.073 0.993 RESID 15 (N): HA 4.642 4.642 4.786 -0.144 RESID 15 (N): CA 52.629 52.629 52.537 0.092 RESID 15 (N): CB 37.891 37.891 39.126 -1.235 RESID 15 (N): H 7.562 7.562 7.800 -0.238 RESID 16 (D): N 124.551 124.551 123.736 0.815 RESID 16 (D): HA 4.135 4.135 4.603 -0.468 RESID 16 (D): CA 55.902 55.902 54.641 1.261 RESID 16 (D): CB 41.930 41.930 40.496 1.434 RESID 16 (D): H 8.618 8.618 8.393 0.225 RESID 17 (K): N 127.750 127.750 124.446 3.304 RESID 17 (K): HA 4.669 4.669 4.530 0.139 RESID 17 (K): CB 31.094 31.094 32.537 -1.443 RESID 17 (K): H 7.913 7.913 8.451 -0.538 RESID 18 (C): N 122.012 122.012 117.159 4.853 RESID 18 (C): HA 4.979 4.979 4.354 0.625 RESID 18 (C): CA 56.883 56.883 60.034 -3.151 RESID 18 (C): CB 39.062 39.062 27.094 11.968 RESID 18 (C): H 9.343 9.343 7.493 1.850 RESID 19 (C): N 120.742 120.742 120.210 0.532 RESID 19 (C): HA 4.441 4.441 4.527 -0.086 RESID 19 (C): CA 54.765 54.765 57.858 -3.093 RESID 19 (C): CB 41.641 41.641 30.806 10.835 RESID 19 (C): H 9.347 9.347 8.423 0.924 RESID 20 (A): N 119.473 119.473 123.848 -4.375 RESID 20 (A): HA 4.116 4.116 3.945 0.171 RESID 20 (A): CA 54.527 54.527 53.242 1.285 RESID 20 (A): CB 18.907 18.907 17.869 1.038 RESID 20 (A): H 8.087 8.087 8.581 -0.494 RESID 21 (N): N 112.414 112.414 111.412 1.002 RESID 21 (N): HA 4.332 4.332 4.299 0.033 RESID 21 (N): CA 55.234 55.234 53.555 1.679 RESID 21 (N): CB 37.188 37.188 36.752 0.436 RESID 21 (N): H 8.660 8.660 8.470 0.190 RESID 22 (L): N 121.250 121.250 118.121 3.129 RESID 22 (L): HA 5.038 5.038 3.942 1.096 RESID 22 (L): CA 53.078 53.078 55.284 -2.206 RESID 22 (L): CB 45.118 45.118 42.619 2.499 RESID 22 (L): H 8.407 8.407 7.824 0.583 RESID 23 (V): N 116.883 116.883 117.659 -0.776 RESID 23 (V): HA 4.446 4.446 4.312 0.134 RESID 23 (V): CA 59.815 59.815 59.920 -0.105 RESID 23 (V): CB 35.547 35.547 35.428 0.119 RESID 23 (V): H 9.184 9.184 8.087 1.097 RESID 24 (C): N 126.988 126.988 127.733 -0.745 RESID 24 (C): HA 4.569 4.569 5.147 -0.578 RESID 24 (C): CA 55.881 55.881 57.140 -1.259 RESID 24 (C): CB 38.345 38.345 26.011 12.334 RESID 24 (C): H 9.743 9.743 8.690 1.053 RESID 25 (S): N 123.484 123.484 122.848 0.636 RESID 25 (S): HA 4.452 4.452 4.480 -0.028 RESID 25 (S): CA 57.812 57.812 59.233 -1.421 RESID 25 (S): CB 63.906 63.906 64.446 -0.540 RESID 25 (S): H 8.338 8.338 8.645 -0.307 RESID 26 (S): N 125.516 125.516 124.988 0.528 RESID 26 (S): HA 3.868 3.868 4.326 -0.458 RESID 26 (S): CA 64.609 64.609 60.815 3.794 RESID 26 (S): CB 62.477 62.477 63.202 -0.725 RESID 26 (S): H 8.983 8.983 9.035 -0.052 RESID 27 (K): N 119.269 119.269 120.450 -1.181 RESID 27 (K): HA 4.040 4.040 4.229 -0.189 RESID 27 (K): CA 57.839 57.839 57.790 0.049 RESID 27 (K): CB 33.203 33.203 32.818 0.385 RESID 27 (K): H 7.650 7.650 7.547 0.103 RESID 28 (H): N 112.008 112.008 115.805 -3.797 RESID 28 (H): HA 4.122 4.122 4.288 -0.166 RESID 28 (H): CA 55.436 55.436 56.480 -1.044 RESID 28 (H): CB 28.273 28.273 29.814 -1.541 RESID 28 (H): H 6.929 6.929 7.656 -0.727 RESID 29 (K): N 115.258 115.258 116.733 -1.475 RESID 29 (K): HA 3.838 3.838 4.166 -0.328 RESID 29 (K): CA 57.812 57.812 57.164 0.648 RESID 29 (K): CB 27.813 27.813 29.970 -2.157 RESID 29 (K): H 8.153 8.153 8.243 -0.090 RESID 30 (W): N 112.008 112.008 115.202 -3.194 RESID 30 (W): HA 5.802 5.802 5.287 0.515 RESID 30 (W): CA 54.328 54.328 53.834 0.494 RESID 30 (W): CB 31.118 31.118 30.266 0.852 RESID 30 (W): H 6.910 6.910 8.063 -1.153 RESID 31 (C): N 120.387 120.387 122.480 -2.093 RESID 31 (C): HA 4.983 4.983 5.016 -0.033 RESID 31 (C): CA 54.779 54.779 58.535 -3.756 RESID 31 (C): CB 39.558 39.558 24.947 14.611 RESID 31 (C): H 8.581 8.581 8.751 -0.170 RESID 32 (K): N 122.824 122.824 124.511 -1.687 RESID 32 (K): HA 4.480 4.480 3.839 0.641 RESID 32 (K): CA 53.776 53.776 53.238 0.538 RESID 32 (K): CB 34.141 34.141 33.740 0.401 RESID 32 (K): H 9.326 9.326 8.399 0.927 RESID 33 (G): N 106.828 106.828 106.041 0.787 RESID 33 (G): CA 45.854 45.854 43.989 1.865 RESID 33 (G): H 8.424 8.424 8.216 0.208 RESID 34 (K): N 122.367 122.367 124.961 -2.594 RESID 34 (K): HA 4.085 4.085 4.226 -0.141 RESID 34 (K): CA 57.811 57.811 56.302 1.509 RESID 34 (K): CB 33.471 33.471 32.646 0.825 RESID 34 (K): H 8.123 8.123 8.335 -0.212 N HA C CA CB H RESID 3 (D): -1.114 -0.338 ----- -0.168 -1.171 -0.040 RESID 4 (C): -0.327 -0.416 ----- -2.294 12.979 -0.310 RESID 5 (L): 1.240 -0.295 ----- 0.947 -1.555 0.189 RESID 6 (G): 0.519 ----- ----- -0.810 ----- 0.021 RESID 7 (F): -1.048 -0.767 ----- 2.601 -1.032 -0.015 RESID 8 (W): -0.009 0.024 ----- 0.704 0.389 1.071 RESID 9 (S): 1.494 -0.260 ----- 2.344 0.646 0.552 RESID 10 (A): -2.205 0.452 ----- 0.228 -0.113 -0.122 RESID 11 (C): -1.120 0.152 ----- -2.549 15.157 -0.069 RESID 12 (N): 0.078 -0.039 ----- -1.732 -0.704 0.707 RESID 13 (P): ----- -0.483 ----- -2.790 -0.455 ----- RESID 14 (K): -3.529 -0.169 ----- -0.225 -0.441 -0.517 RESID 15 (N): 0.993 -0.144 ----- 0.092 -1.235 -0.238 RESID 16 (D): 0.815 -0.468 ----- 1.261 1.434 0.225 RESID 17 (K): 3.304 0.139 ----- ----- -1.443 -0.538 RESID 18 (C): 4.853 0.625 ----- -3.151 11.968 1.850 RESID 19 (C): 0.532 -0.086 ----- -3.093 10.835 0.924 RESID 20 (A): -4.375 0.171 ----- 1.285 1.038 -0.494 RESID 21 (N): 1.002 0.033 ----- 1.679 0.436 0.190 RESID 22 (L): 3.129 1.096 ----- -2.206 2.499 0.583 RESID 23 (V): -0.776 0.134 ----- -0.105 0.119 1.097 RESID 24 (C): -0.745 -0.578 ----- -1.259 12.334 1.053 RESID 25 (S): 0.636 -0.028 ----- -1.421 -0.540 -0.307 RESID 26 (S): 0.528 -0.458 ----- 3.794 -0.725 -0.052 RESID 27 (K): -1.181 -0.189 ----- 0.049 0.385 0.103 RESID 28 (H): -3.797 -0.166 ----- -1.044 -1.541 -0.727 RESID 29 (K): -1.475 -0.328 ----- 0.648 -2.157 -0.090 RESID 30 (W): -3.194 0.515 ----- 0.494 0.852 -1.153 RESID 31 (C): -2.093 -0.033 ----- -3.756 14.611 -0.170 RESID 32 (K): -1.687 0.641 ----- 0.538 0.401 0.927 RESID 33 (G): 0.787 ----- ----- 1.865 ----- 0.208 RESID 34 (K): -2.594 -0.141 ----- 1.509 0.825 -0.212 DATA CS_STAT_INFO N RMS: 2.063 ppm Count: 32 Average Difference: 0.367 +/- 2.062 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 35 Average Difference: 0.046 +/- 0.377 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: 1.836 ppm Count: 32 Average Difference: 0.182 +/- 1.856 ppm DATA CS_STAT_INFO CB RMS: 5.834 ppm Count: 31 Average Difference: -2.340 +/- 5.432 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 32 Average Difference: -0.169 +/- 0.637 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 118.757 0.005 RESID 2 (N): HA 4.819 4.819 4.919 -0.100 RESID 2 (N): CA 53.210 53.210 52.773 0.437 RESID 2 (N): CB 39.095 39.095 39.937 -0.842 RESID 2 (N): H 8.792 8.792 8.367 0.425 RESID 3 (D): N 120.996 120.996 122.015 -1.019 RESID 3 (D): HA 4.650 4.650 4.824 -0.174 RESID 3 (D): CA 54.095 54.095 53.739 0.356 RESID 3 (D): CB 40.891 40.891 41.590 -0.699 RESID 3 (D): H 8.549 8.549 8.482 0.067 RESID 4 (C): N 115.969 115.969 116.943 -0.974 RESID 4 (C): HA 4.881 4.881 5.295 -0.414 RESID 4 (C): CA 54.434 54.434 56.117 -1.683 RESID 4 (C): CB 43.435 43.435 30.394 13.041 RESID 4 (C): H 8.054 8.054 8.307 -0.253 RESID 5 (L): N 121.566 121.566 120.163 1.403 RESID 5 (L): HA 4.431 4.431 4.718 -0.287 RESID 5 (L): CA 54.531 54.531 53.555 0.976 RESID 5 (L): CB 43.281 43.281 44.924 -1.643 RESID 5 (L): H 8.540 8.540 8.311 0.229 RESID 6 (G): N 108.453 108.453 107.872 0.581 RESID 6 (G): CA 43.281 43.281 44.092 -0.811 RESID 6 (G): H 8.235 8.235 8.204 0.031 RESID 7 (F): N 118.965 118.965 120.013 -1.048 RESID 7 (F): HA 3.408 3.408 4.172 -0.764 RESID 7 (F): CA 60.606 60.606 57.999 2.607 RESID 7 (F): CB 39.531 39.531 40.564 -1.033 RESID 7 (F): H 8.202 8.202 8.214 -0.012 RESID 8 (W): N 120.031 120.031 120.024 0.007 RESID 8 (W): HA 3.839 3.839 3.820 0.019 RESID 8 (W): CA 58.047 58.047 57.345 0.702 RESID 8 (W): CB 27.800 27.800 27.397 0.403 RESID 8 (W): H 9.067 9.067 7.976 1.091 RESID 9 (S): N 117.187 117.187 115.655 1.532 RESID 9 (S): HA 4.445 4.445 4.717 -0.272 RESID 9 (S): CA 59.703 59.703 57.319 2.384 RESID 9 (S): CB 64.804 64.804 64.233 0.571 RESID 9 (S): H 8.165 8.165 7.608 0.557 RESID 10 (A): N 127.547 127.547 129.612 -2.065 RESID 10 (A): HA 4.914 4.914 4.463 0.451 RESID 10 (A): CA 53.122 53.122 52.907 0.215 RESID 10 (A): CB 18.895 18.895 19.063 -0.168 RESID 10 (A): H 8.713 8.713 8.833 -0.120 RESID 11 (C): N 116.934 116.934 117.919 -0.985 RESID 11 (C): HA 4.799 4.799 4.638 0.161 RESID 11 (C): CA 54.064 54.064 56.725 -2.661 RESID 11 (C): CB 45.772 45.772 30.552 15.220 RESID 11 (C): H 8.200 8.200 8.263 -0.063 RESID 12 (N): N 119.371 119.371 119.312 0.059 RESID 12 (N): HA 5.125 5.125 5.173 -0.048 RESID 12 (N): CA 48.437 48.437 50.122 -1.685 RESID 12 (N): CB 40.234 40.234 40.955 -0.721 RESID 12 (N): H 9.125 9.125 8.423 0.702 RESID 13 (P): HA 3.977 3.977 4.467 -0.490 RESID 13 (P): CA 61.328 61.328 64.188 -2.860 RESID 13 (P): CB 32.031 32.031 32.419 -0.388 RESID 14 (K): N 113.430 113.430 117.275 -3.845 RESID 14 (K): HA 4.228 4.228 4.402 -0.174 RESID 14 (K): CA 56.365 56.365 56.646 -0.281 RESID 14 (K): CB 32.266 32.266 32.710 -0.444 RESID 14 (K): H 7.648 7.648 8.181 -0.533 RESID 15 (N): N 119.066 119.066 117.939 1.127 RESID 15 (N): HA 4.642 4.642 4.781 -0.139 RESID 15 (N): CA 52.629 52.629 52.583 0.046 RESID 15 (N): CB 37.891 37.891 39.256 -1.365 RESID 15 (N): H 7.562 7.562 7.776 -0.214 RESID 16 (D): N 124.551 124.551 123.891 0.660 RESID 16 (D): HA 4.135 4.135 4.602 -0.467 RESID 16 (D): CA 55.902 55.902 54.638 1.264 RESID 16 (D): CB 41.930 41.930 40.483 1.446 RESID 16 (D): H 8.618 8.618 8.396 0.222 RESID 17 (K): N 127.750 127.750 124.387 3.363 RESID 17 (K): HA 4.669 4.669 4.555 0.114 RESID 17 (K): CB 31.094 31.094 32.281 -1.187 RESID 17 (K): H 7.913 7.913 8.441 -0.528 RESID 18 (C): N 122.012 122.012 117.279 4.733 RESID 18 (C): HA 4.979 4.979 4.362 0.617 RESID 18 (C): CA 56.883 56.883 60.084 -3.201 RESID 18 (C): CB 39.062 39.062 27.302 11.759 RESID 18 (C): H 9.343 9.343 7.573 1.770 RESID 19 (C): N 120.742 120.742 119.920 0.822 RESID 19 (C): HA 4.441 4.441 4.533 -0.092 RESID 19 (C): CA 54.765 54.765 57.838 -3.073 RESID 19 (C): CB 41.641 41.641 30.932 10.709 RESID 19 (C): H 9.347 9.347 8.390 0.957 RESID 20 (A): N 119.473 119.473 123.899 -4.426 RESID 20 (A): HA 4.116 4.116 3.946 0.170 RESID 20 (A): CA 54.527 54.527 53.279 1.248 RESID 20 (A): CB 18.907 18.907 17.893 1.014 RESID 20 (A): H 8.087 8.087 8.577 -0.490 RESID 21 (N): N 112.414 112.414 111.459 0.955 RESID 21 (N): HA 4.332 4.332 4.308 0.024 RESID 21 (N): CA 55.234 55.234 53.514 1.720 RESID 21 (N): CB 37.188 37.188 36.715 0.473 RESID 21 (N): H 8.660 8.660 8.464 0.196 RESID 22 (L): N 121.250 121.250 118.153 3.097 RESID 22 (L): HA 5.038 5.038 3.931 1.107 RESID 22 (L): CA 53.078 53.078 55.350 -2.272 RESID 22 (L): CB 45.118 45.118 42.717 2.401 RESID 22 (L): H 8.407 8.407 7.755 0.652 RESID 23 (V): N 116.883 116.883 116.543 0.340 RESID 23 (V): HA 4.446 4.446 4.343 0.103 RESID 23 (V): CA 59.815 59.815 59.917 -0.102 RESID 23 (V): CB 35.547 35.547 35.442 0.105 RESID 23 (V): H 9.184 9.184 8.040 1.144 RESID 24 (C): N 126.988 126.988 127.727 -0.739 RESID 24 (C): HA 4.569 4.569 5.212 -0.643 RESID 24 (C): CA 55.881 55.881 57.085 -1.204 RESID 24 (C): CB 38.345 38.345 25.829 12.515 RESID 24 (C): H 9.743 9.743 8.731 1.012 RESID 25 (S): N 123.484 123.484 122.471 1.013 RESID 25 (S): HA 4.452 4.452 4.530 -0.078 RESID 25 (S): CA 57.812 57.812 59.159 -1.347 RESID 25 (S): CB 63.906 63.906 64.375 -0.469 RESID 25 (S): H 8.338 8.338 8.591 -0.253 RESID 26 (S): N 125.516 125.516 124.716 0.800 RESID 26 (S): HA 3.868 3.868 4.316 -0.448 RESID 26 (S): CA 64.609 64.609 60.062 4.547 RESID 26 (S): CB 62.477 62.477 62.911 -0.434 RESID 26 (S): H 8.983 8.983 8.828 0.155 RESID 27 (K): N 119.269 119.269 120.460 -1.191 RESID 27 (K): HA 4.040 4.040 4.367 -0.327 RESID 27 (K): CA 57.839 57.839 57.547 0.292 RESID 27 (K): CB 33.203 33.203 32.898 0.305 RESID 27 (K): H 7.650 7.650 7.512 0.138 RESID 28 (H): N 112.008 112.008 117.080 -5.072 RESID 28 (H): HA 4.122 4.122 4.113 0.009 RESID 28 (H): CA 55.436 55.436 57.212 -1.776 RESID 28 (H): CB 28.273 28.273 29.883 -1.609 RESID 28 (H): H 6.929 6.929 7.734 -0.805 RESID 29 (K): N 115.258 115.258 116.655 -1.397 RESID 29 (K): HA 3.838 3.838 4.190 -0.352 RESID 29 (K): CA 57.812 57.812 57.024 0.788 RESID 29 (K): CB 27.813 27.813 29.925 -2.112 RESID 29 (K): H 8.153 8.153 8.216 -0.063 RESID 30 (W): N 112.008 112.008 115.194 -3.186 RESID 30 (W): HA 5.802 5.802 5.294 0.508 RESID 30 (W): CA 54.328 54.328 53.825 0.503 RESID 30 (W): CB 31.118 31.118 30.278 0.840 RESID 30 (W): H 6.910 6.910 8.062 -1.152 RESID 31 (C): N 120.387 120.387 122.481 -2.094 RESID 31 (C): HA 4.983 4.983 5.015 -0.032 RESID 31 (C): CA 54.779 54.779 58.527 -3.748 RESID 31 (C): CB 39.558 39.558 24.948 14.611 RESID 31 (C): H 8.581 8.581 8.758 -0.177 RESID 32 (K): N 122.824 122.824 124.506 -1.682 RESID 32 (K): HA 4.480 4.480 3.820 0.660 RESID 32 (K): CA 53.776 53.776 53.217 0.559 RESID 32 (K): CB 34.141 34.141 33.714 0.427 RESID 32 (K): H 9.326 9.326 8.392 0.934 RESID 33 (G): N 106.828 106.828 105.907 0.921 RESID 33 (G): CA 45.854 45.854 43.848 2.006 RESID 33 (G): H 8.424 8.424 8.223 0.201 RESID 34 (K): N 122.367 122.367 125.421 -3.054 RESID 34 (K): HA 4.085 4.085 4.158 -0.073 RESID 34 (K): CA 57.811 57.811 56.567 1.244 RESID 34 (K): CB 33.471 33.471 32.273 1.198 RESID 34 (K): H 8.123 8.123 8.349 -0.226 N HA C CA CB H RESID 3 (D): -1.019 -0.174 ----- 0.356 -0.699 0.067 RESID 4 (C): -0.974 -0.414 ----- -1.683 13.041 -0.253 RESID 5 (L): 1.403 -0.287 ----- 0.976 -1.643 0.229 RESID 6 (G): 0.581 ----- ----- -0.811 ----- 0.031 RESID 7 (F): -1.048 -0.764 ----- 2.607 -1.033 -0.012 RESID 8 (W): 0.007 0.019 ----- 0.702 0.403 1.091 RESID 9 (S): 1.532 -0.272 ----- 2.384 0.571 0.557 RESID 10 (A): -2.065 0.451 ----- 0.215 -0.168 -0.120 RESID 11 (C): -0.985 0.161 ----- -2.661 15.220 -0.063 RESID 12 (N): 0.059 -0.048 ----- -1.685 -0.721 0.702 RESID 13 (P): ----- -0.490 ----- -2.860 -0.388 ----- RESID 14 (K): -3.845 -0.174 ----- -0.281 -0.444 -0.533 RESID 15 (N): 1.127 -0.139 ----- 0.046 -1.365 -0.214 RESID 16 (D): 0.660 -0.467 ----- 1.264 1.446 0.222 RESID 17 (K): 3.363 0.114 ----- ----- -1.187 -0.528 RESID 18 (C): 4.733 0.617 ----- -3.201 11.759 1.770 RESID 19 (C): 0.822 -0.092 ----- -3.073 10.709 0.957 RESID 20 (A): -4.426 0.170 ----- 1.248 1.014 -0.490 RESID 21 (N): 0.955 0.024 ----- 1.720 0.473 0.196 RESID 22 (L): 3.097 1.107 ----- -2.272 2.401 0.652 RESID 23 (V): 0.340 0.103 ----- -0.102 0.105 1.144 RESID 24 (C): -0.739 -0.643 ----- -1.204 12.515 1.012 RESID 25 (S): 1.013 -0.078 ----- -1.347 -0.469 -0.253 RESID 26 (S): 0.800 -0.448 ----- 4.547 -0.434 0.155 RESID 27 (K): -1.191 -0.327 ----- 0.292 0.305 0.138 RESID 28 (H): -5.072 0.009 ----- -1.776 -1.609 -0.805 RESID 29 (K): -1.397 -0.352 ----- 0.788 -2.112 -0.063 RESID 30 (W): -3.186 0.508 ----- 0.503 0.840 -1.152 RESID 31 (C): -2.094 -0.032 ----- -3.748 14.611 -0.177 RESID 32 (K): -1.682 0.660 ----- 0.559 0.427 0.934 RESID 33 (G): 0.921 ----- ----- 2.006 ----- 0.201 RESID 34 (K): -3.054 -0.073 ----- 1.244 1.198 -0.226 DATA CS_STAT_INFO N RMS: 2.186 ppm Count: 32 Average Difference: 0.355 +/- 2.191 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 35 Average Difference: 0.044 +/- 0.380 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: 1.895 ppm Count: 32 Average Difference: 0.150 +/- 1.919 ppm DATA CS_STAT_INFO CB RMS: 5.829 ppm Count: 31 Average Difference: -2.385 +/- 5.407 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 32 Average Difference: -0.175 +/- 0.626 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 120.800 -2.038 RESID 2 (N): HA 4.819 4.819 4.875 -0.056 RESID 2 (N): CA 53.210 53.210 53.393 -0.183 RESID 2 (N): CB 39.095 39.095 40.215 -1.120 RESID 2 (N): H 8.792 8.792 8.243 0.549 RESID 3 (D): N 120.996 120.996 123.317 -2.321 RESID 3 (D): HA 4.650 4.650 4.966 -0.316 RESID 3 (D): CA 54.095 54.095 54.013 0.082 RESID 3 (D): CB 40.891 40.891 42.042 -1.151 RESID 3 (D): H 8.549 8.549 8.539 0.010 RESID 4 (C): N 115.969 115.969 115.826 0.143 RESID 4 (C): HA 4.881 4.881 5.156 -0.275 RESID 4 (C): CA 54.434 54.434 56.988 -2.554 RESID 4 (C): CB 43.435 43.435 29.957 13.478 RESID 4 (C): H 8.054 8.054 8.361 -0.307 RESID 5 (L): N 121.566 121.566 120.360 1.206 RESID 5 (L): HA 4.431 4.431 4.725 -0.294 RESID 5 (L): CA 54.531 54.531 53.545 0.986 RESID 5 (L): CB 43.281 43.281 44.887 -1.606 RESID 5 (L): H 8.540 8.540 8.336 0.204 RESID 6 (G): N 108.453 108.453 107.805 0.648 RESID 6 (G): CA 43.281 43.281 44.082 -0.801 RESID 6 (G): H 8.235 8.235 8.190 0.045 RESID 7 (F): N 118.965 118.965 120.019 -1.054 RESID 7 (F): HA 3.408 3.408 4.178 -0.770 RESID 7 (F): CA 60.606 60.606 57.983 2.623 RESID 7 (F): CB 39.531 39.531 40.582 -1.051 RESID 7 (F): H 8.202 8.202 8.219 -0.017 RESID 8 (W): N 120.031 120.031 119.372 0.659 RESID 8 (W): HA 3.839 3.839 3.809 0.030 RESID 8 (W): CA 58.047 58.047 57.463 0.584 RESID 8 (W): CB 27.800 27.800 27.372 0.428 RESID 8 (W): H 9.067 9.067 8.057 1.010 RESID 9 (S): N 117.187 117.187 115.233 1.954 RESID 9 (S): HA 4.445 4.445 4.714 -0.269 RESID 9 (S): CA 59.703 59.703 57.005 2.698 RESID 9 (S): CB 64.804 64.804 64.356 0.448 RESID 9 (S): H 8.165 8.165 7.586 0.579 RESID 10 (A): N 127.547 127.547 129.465 -1.918 RESID 10 (A): HA 4.914 4.914 4.468 0.446 RESID 10 (A): CA 53.122 53.122 52.829 0.293 RESID 10 (A): CB 18.895 18.895 19.062 -0.167 RESID 10 (A): H 8.713 8.713 8.773 -0.060 RESID 11 (C): N 116.934 116.934 117.919 -0.985 RESID 11 (C): HA 4.799 4.799 4.638 0.162 RESID 11 (C): CA 54.064 54.064 56.702 -2.638 RESID 11 (C): CB 45.772 45.772 30.565 15.207 RESID 11 (C): H 8.200 8.200 8.265 -0.065 RESID 12 (N): N 119.371 119.371 119.327 0.044 RESID 12 (N): HA 5.125 5.125 5.169 -0.044 RESID 12 (N): CA 48.437 48.437 50.139 -1.702 RESID 12 (N): CB 40.234 40.234 40.940 -0.706 RESID 12 (N): H 9.125 9.125 8.422 0.703 RESID 13 (P): HA 3.977 3.977 4.465 -0.488 RESID 13 (P): CA 61.328 61.328 64.171 -2.843 RESID 13 (P): CB 32.031 32.031 32.408 -0.377 RESID 14 (K): N 113.430 113.430 117.513 -4.083 RESID 14 (K): HA 4.228 4.228 4.394 -0.166 RESID 14 (K): CA 56.365 56.365 56.646 -0.281 RESID 14 (K): CB 32.266 32.266 32.676 -0.410 RESID 14 (K): H 7.648 7.648 8.199 -0.551 RESID 15 (N): N 119.066 119.066 117.712 1.354 RESID 15 (N): HA 4.642 4.642 4.800 -0.158 RESID 15 (N): CA 52.629 52.629 52.472 0.157 RESID 15 (N): CB 37.891 37.891 39.204 -1.313 RESID 15 (N): H 7.562 7.562 7.744 -0.182 RESID 16 (D): N 124.551 124.551 124.024 0.527 RESID 16 (D): HA 4.135 4.135 4.592 -0.457 RESID 16 (D): CA 55.902 55.902 54.606 1.296 RESID 16 (D): CB 41.930 41.930 40.587 1.343 RESID 16 (D): H 8.618 8.618 8.411 0.207 RESID 17 (K): N 127.750 127.750 124.567 3.183 RESID 17 (K): HA 4.669 4.669 4.570 0.099 RESID 17 (K): CB 31.094 31.094 32.148 -1.054 RESID 17 (K): H 7.913 7.913 8.474 -0.561 RESID 18 (C): N 122.012 122.012 117.261 4.751 RESID 18 (C): HA 4.979 4.979 4.364 0.615 RESID 18 (C): CA 56.883 56.883 60.071 -3.188 RESID 18 (C): CB 39.062 39.062 27.320 11.742 RESID 18 (C): H 9.343 9.343 7.573 1.770 RESID 19 (C): N 120.742 120.742 119.795 0.947 RESID 19 (C): HA 4.441 4.441 4.531 -0.090 RESID 19 (C): CA 54.765 54.765 57.733 -2.968 RESID 19 (C): CB 41.641 41.641 31.053 10.588 RESID 19 (C): H 9.347 9.347 8.364 0.983 RESID 20 (A): N 119.473 119.473 123.948 -4.475 RESID 20 (A): HA 4.116 4.116 3.946 0.170 RESID 20 (A): CA 54.527 54.527 53.271 1.256 RESID 20 (A): CB 18.907 18.907 17.859 1.048 RESID 20 (A): H 8.087 8.087 8.580 -0.493 RESID 21 (N): N 112.414 112.414 111.511 0.903 RESID 21 (N): HA 4.332 4.332 4.309 0.023 RESID 21 (N): CA 55.234 55.234 53.540 1.694 RESID 21 (N): CB 37.188 37.188 36.857 0.331 RESID 21 (N): H 8.660 8.660 8.467 0.193 RESID 22 (L): N 121.250 121.250 118.170 3.080 RESID 22 (L): HA 5.038 5.038 3.935 1.103 RESID 22 (L): CA 53.078 53.078 55.350 -2.272 RESID 22 (L): CB 45.118 45.118 42.728 2.390 RESID 22 (L): H 8.407 8.407 7.753 0.654 RESID 23 (V): N 116.883 116.883 116.605 0.278 RESID 23 (V): HA 4.446 4.446 4.346 0.100 RESID 23 (V): CA 59.815 59.815 59.916 -0.101 RESID 23 (V): CB 35.547 35.547 35.448 0.099 RESID 23 (V): H 9.184 9.184 8.049 1.135 RESID 24 (C): N 126.988 126.988 127.776 -0.788 RESID 24 (C): HA 4.569 4.569 5.195 -0.626 RESID 24 (C): CA 55.881 55.881 57.076 -1.195 RESID 24 (C): CB 38.345 38.345 25.788 12.557 RESID 24 (C): H 9.743 9.743 8.746 0.997 RESID 25 (S): N 123.484 123.484 122.787 0.697 RESID 25 (S): HA 4.452 4.452 4.494 -0.042 RESID 25 (S): CA 57.812 57.812 59.031 -1.219 RESID 25 (S): CB 63.906 63.906 64.300 -0.394 RESID 25 (S): H 8.338 8.338 8.641 -0.303 RESID 26 (S): N 125.516 125.516 124.034 1.482 RESID 26 (S): HA 3.868 3.868 4.277 -0.409 RESID 26 (S): CA 64.609 64.609 60.305 4.304 RESID 26 (S): CB 62.477 62.477 62.755 -0.279 RESID 26 (S): H 8.983 8.983 9.020 -0.037 RESID 27 (K): N 119.269 119.269 120.432 -1.163 RESID 27 (K): HA 4.040 4.040 4.183 -0.143 RESID 27 (K): CA 57.839 57.839 58.099 -0.260 RESID 27 (K): CB 33.203 33.203 32.616 0.587 RESID 27 (K): H 7.650 7.650 7.455 0.195 RESID 28 (H): N 112.008 112.008 115.784 -3.776 RESID 28 (H): HA 4.122 4.122 4.195 -0.073 RESID 28 (H): CA 55.436 55.436 56.604 -1.168 RESID 28 (H): CB 28.273 28.273 29.836 -1.563 RESID 28 (H): H 6.929 6.929 7.758 -0.829 RESID 29 (K): N 115.258 115.258 116.726 -1.468 RESID 29 (K): HA 3.838 3.838 4.167 -0.329 RESID 29 (K): CA 57.812 57.812 57.174 0.638 RESID 29 (K): CB 27.813 27.813 29.974 -2.161 RESID 29 (K): H 8.153 8.153 8.246 -0.093 RESID 30 (W): N 112.008 112.008 115.193 -3.185 RESID 30 (W): HA 5.802 5.802 5.285 0.517 RESID 30 (W): CA 54.328 54.328 53.834 0.494 RESID 30 (W): CB 31.118 31.118 30.265 0.854 RESID 30 (W): H 6.910 6.910 8.063 -1.153 RESID 31 (C): N 120.387 120.387 122.475 -2.088 RESID 31 (C): HA 4.983 4.983 5.014 -0.031 RESID 31 (C): CA 54.779 54.779 58.529 -3.750 RESID 31 (C): CB 39.558 39.558 24.942 14.616 RESID 31 (C): H 8.581 8.581 8.755 -0.174 RESID 32 (K): N 122.824 122.824 124.517 -1.693 RESID 32 (K): HA 4.480 4.480 3.840 0.640 RESID 32 (K): CA 53.776 53.776 53.233 0.543 RESID 32 (K): CB 34.141 34.141 33.742 0.399 RESID 32 (K): H 9.326 9.326 8.408 0.918 RESID 33 (G): N 106.828 106.828 105.941 0.887 RESID 33 (G): CA 45.854 45.854 43.907 1.947 RESID 33 (G): H 8.424 8.424 8.248 0.176 RESID 34 (K): N 122.367 122.367 125.593 -3.226 RESID 34 (K): HA 4.085 4.085 4.190 -0.105 RESID 34 (K): CA 57.811 57.811 56.487 1.324 RESID 34 (K): CB 33.471 33.471 32.309 1.163 RESID 34 (K): H 8.123 8.123 8.338 -0.215 N HA C CA CB H RESID 3 (D): -2.321 -0.316 ----- 0.082 -1.151 0.010 RESID 4 (C): 0.143 -0.275 ----- -2.554 13.478 -0.307 RESID 5 (L): 1.206 -0.294 ----- 0.986 -1.606 0.204 RESID 6 (G): 0.648 ----- ----- -0.801 ----- 0.045 RESID 7 (F): -1.054 -0.770 ----- 2.623 -1.051 -0.017 RESID 8 (W): 0.659 0.030 ----- 0.584 0.428 1.010 RESID 9 (S): 1.954 -0.269 ----- 2.698 0.448 0.579 RESID 10 (A): -1.918 0.446 ----- 0.293 -0.167 -0.060 RESID 11 (C): -0.985 0.162 ----- -2.638 15.207 -0.065 RESID 12 (N): 0.044 -0.044 ----- -1.702 -0.706 0.703 RESID 13 (P): ----- -0.488 ----- -2.843 -0.377 ----- RESID 14 (K): -4.083 -0.166 ----- -0.281 -0.410 -0.551 RESID 15 (N): 1.354 -0.158 ----- 0.157 -1.313 -0.182 RESID 16 (D): 0.527 -0.457 ----- 1.296 1.343 0.207 RESID 17 (K): 3.183 0.099 ----- ----- -1.054 -0.561 RESID 18 (C): 4.751 0.615 ----- -3.188 11.742 1.770 RESID 19 (C): 0.947 -0.090 ----- -2.968 10.588 0.983 RESID 20 (A): -4.475 0.170 ----- 1.256 1.048 -0.493 RESID 21 (N): 0.903 0.023 ----- 1.694 0.331 0.193 RESID 22 (L): 3.080 1.103 ----- -2.272 2.390 0.654 RESID 23 (V): 0.278 0.100 ----- -0.101 0.099 1.135 RESID 24 (C): -0.788 -0.626 ----- -1.195 12.557 0.997 RESID 25 (S): 0.697 -0.042 ----- -1.219 -0.394 -0.303 RESID 26 (S): 1.482 -0.409 ----- 4.304 -0.279 -0.037 RESID 27 (K): -1.163 -0.143 ----- -0.260 0.587 0.195 RESID 28 (H): -3.776 -0.073 ----- -1.168 -1.563 -0.829 RESID 29 (K): -1.468 -0.329 ----- 0.638 -2.161 -0.093 RESID 30 (W): -3.185 0.517 ----- 0.494 0.854 -1.153 RESID 31 (C): -2.088 -0.031 ----- -3.750 14.616 -0.174 RESID 32 (K): -1.693 0.640 ----- 0.543 0.399 0.918 RESID 33 (G): 0.887 ----- ----- 1.947 ----- 0.176 RESID 34 (K): -3.226 -0.105 ----- 1.324 1.163 -0.215 DATA CS_STAT_INFO N RMS: 2.193 ppm Count: 32 Average Difference: 0.360 +/- 2.198 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 35 Average Difference: 0.039 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.892 ppm Count: 32 Average Difference: 0.194 +/- 1.912 ppm DATA CS_STAT_INFO CB RMS: 5.856 ppm Count: 31 Average Difference: -2.385 +/- 5.437 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 32 Average Difference: -0.165 +/- 0.630 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 118.934 -0.172 RESID 2 (N): HA 4.819 4.819 4.966 -0.147 RESID 2 (N): CA 53.210 53.210 52.974 0.235 RESID 2 (N): CB 39.095 39.095 40.021 -0.926 RESID 2 (N): H 8.792 8.792 8.363 0.429 RESID 3 (D): N 120.996 120.996 121.076 -0.080 RESID 3 (D): HA 4.650 4.650 4.748 -0.098 RESID 3 (D): CA 54.095 54.095 54.363 -0.268 RESID 3 (D): CB 40.891 40.891 41.270 -0.380 RESID 3 (D): H 8.549 8.549 8.433 0.116 RESID 4 (C): N 115.969 115.969 116.872 -0.903 RESID 4 (C): HA 4.881 4.881 5.235 -0.354 RESID 4 (C): CA 54.434 54.434 56.773 -2.339 RESID 4 (C): CB 43.435 43.435 30.067 13.368 RESID 4 (C): H 8.054 8.054 8.245 -0.191 RESID 5 (L): N 121.566 121.566 120.304 1.262 RESID 5 (L): HA 4.431 4.431 4.725 -0.294 RESID 5 (L): CA 54.531 54.531 53.543 0.988 RESID 5 (L): CB 43.281 43.281 44.881 -1.600 RESID 5 (L): H 8.540 8.540 8.338 0.202 RESID 6 (G): N 108.453 108.453 107.772 0.681 RESID 6 (G): CA 43.281 43.281 44.070 -0.789 RESID 6 (G): H 8.235 8.235 8.192 0.043 RESID 7 (F): N 118.965 118.965 120.001 -1.036 RESID 7 (F): HA 3.408 3.408 4.169 -0.761 RESID 7 (F): CA 60.606 60.606 58.006 2.600 RESID 7 (F): CB 39.531 39.531 40.560 -1.029 RESID 7 (F): H 8.202 8.202 8.213 -0.011 RESID 8 (W): N 120.031 120.031 120.278 -0.247 RESID 8 (W): HA 3.839 3.839 3.806 0.033 RESID 8 (W): CA 58.047 58.047 57.253 0.794 RESID 8 (W): CB 27.800 27.800 27.500 0.300 RESID 8 (W): H 9.067 9.067 7.982 1.085 RESID 9 (S): N 117.187 117.187 115.679 1.508 RESID 9 (S): HA 4.445 4.445 4.728 -0.283 RESID 9 (S): CA 59.703 59.703 57.100 2.603 RESID 9 (S): CB 64.804 64.804 64.102 0.702 RESID 9 (S): H 8.165 8.165 7.573 0.592 RESID 10 (A): N 127.547 127.547 130.974 -3.427 RESID 10 (A): HA 4.914 4.914 4.476 0.438 RESID 10 (A): CA 53.122 53.122 53.030 0.092 RESID 10 (A): CB 18.895 18.895 19.113 -0.218 RESID 10 (A): H 8.713 8.713 8.752 -0.039 RESID 11 (C): N 116.934 116.934 120.482 -3.548 RESID 11 (C): HA 4.799 4.799 4.664 0.135 RESID 11 (C): CA 54.064 54.064 56.368 -2.304 RESID 11 (C): CB 45.772 45.772 30.188 15.584 RESID 11 (C): H 8.200 8.200 8.205 -0.005 RESID 12 (N): N 119.371 119.371 119.314 0.057 RESID 12 (N): HA 5.125 5.125 5.172 -0.047 RESID 12 (N): CA 48.437 48.437 50.129 -1.692 RESID 12 (N): CB 40.234 40.234 40.946 -0.712 RESID 12 (N): H 9.125 9.125 8.425 0.700 RESID 13 (P): HA 3.977 3.977 4.464 -0.487 RESID 13 (P): CA 61.328 61.328 64.215 -2.887 RESID 13 (P): CB 32.031 32.031 32.426 -0.395 RESID 14 (K): N 113.430 113.430 117.538 -4.108 RESID 14 (K): HA 4.228 4.228 4.385 -0.157 RESID 14 (K): CA 56.365 56.365 56.694 -0.329 RESID 14 (K): CB 32.266 32.266 32.625 -0.359 RESID 14 (K): H 7.648 7.648 8.203 -0.555 RESID 15 (N): N 119.066 119.066 117.644 1.422 RESID 15 (N): HA 4.642 4.642 4.800 -0.158 RESID 15 (N): CA 52.629 52.629 52.478 0.151 RESID 15 (N): CB 37.891 37.891 39.225 -1.335 RESID 15 (N): H 7.562 7.562 7.702 -0.140 RESID 16 (D): N 124.551 124.551 124.004 0.547 RESID 16 (D): HA 4.135 4.135 4.591 -0.456 RESID 16 (D): CA 55.902 55.902 54.608 1.294 RESID 16 (D): CB 41.930 41.930 40.581 1.349 RESID 16 (D): H 8.618 8.618 8.407 0.211 RESID 17 (K): N 127.750 127.750 124.537 3.213 RESID 17 (K): HA 4.669 4.669 4.571 0.098 RESID 17 (K): CB 31.094 31.094 32.105 -1.011 RESID 17 (K): H 7.913 7.913 8.471 -0.558 RESID 18 (C): N 122.012 122.012 117.275 4.737 RESID 18 (C): HA 4.979 4.979 4.366 0.613 RESID 18 (C): CA 56.883 56.883 60.067 -3.184 RESID 18 (C): CB 39.062 39.062 27.340 11.722 RESID 18 (C): H 9.343 9.343 7.585 1.758 RESID 19 (C): N 120.742 120.742 119.913 0.829 RESID 19 (C): HA 4.441 4.441 4.531 -0.090 RESID 19 (C): CA 54.765 54.765 57.850 -3.085 RESID 19 (C): CB 41.641 41.641 30.941 10.700 RESID 19 (C): H 9.347 9.347 8.356 0.991 RESID 20 (A): N 119.473 119.473 123.936 -4.463 RESID 20 (A): HA 4.116 4.116 3.946 0.170 RESID 20 (A): CA 54.527 54.527 53.270 1.257 RESID 20 (A): CB 18.907 18.907 17.886 1.021 RESID 20 (A): H 8.087 8.087 8.576 -0.489 RESID 21 (N): N 112.414 112.414 111.504 0.910 RESID 21 (N): HA 4.332 4.332 4.310 0.022 RESID 21 (N): CA 55.234 55.234 53.526 1.708 RESID 21 (N): CB 37.188 37.188 36.780 0.408 RESID 21 (N): H 8.660 8.660 8.466 0.194 RESID 22 (L): N 121.250 121.250 118.038 3.212 RESID 22 (L): HA 5.038 5.038 3.915 1.123 RESID 22 (L): CA 53.078 53.078 55.388 -2.310 RESID 22 (L): CB 45.118 45.118 42.493 2.625 RESID 22 (L): H 8.407 8.407 7.765 0.642 RESID 23 (V): N 116.883 116.883 116.979 -0.096 RESID 23 (V): HA 4.446 4.446 4.317 0.129 RESID 23 (V): CA 59.815 59.815 60.129 -0.314 RESID 23 (V): CB 35.547 35.547 35.690 -0.143 RESID 23 (V): H 9.184 9.184 8.027 1.157 RESID 24 (C): N 126.988 126.988 128.212 -1.224 RESID 24 (C): HA 4.569 4.569 5.207 -0.638 RESID 24 (C): CA 55.881 55.881 57.211 -1.330 RESID 24 (C): CB 38.345 38.345 25.831 12.514 RESID 24 (C): H 9.743 9.743 8.650 1.093 RESID 25 (S): N 123.484 123.484 122.548 0.936 RESID 25 (S): HA 4.452 4.452 4.514 -0.062 RESID 25 (S): CA 57.812 57.812 59.027 -1.215 RESID 25 (S): CB 63.906 63.906 64.549 -0.643 RESID 25 (S): H 8.338 8.338 8.570 -0.232 RESID 26 (S): N 125.516 125.516 124.633 0.883 RESID 26 (S): HA 3.868 3.868 4.247 -0.379 RESID 26 (S): CA 64.609 64.609 60.693 3.916 RESID 26 (S): CB 62.477 62.477 62.897 -0.419 RESID 26 (S): H 8.983 8.983 8.882 0.101 RESID 27 (K): N 119.269 119.269 122.135 -2.866 RESID 27 (K): HA 4.040 4.040 4.232 -0.192 RESID 27 (K): CA 57.839 57.839 57.965 -0.126 RESID 27 (K): CB 33.203 33.203 32.473 0.730 RESID 27 (K): H 7.650 7.650 7.485 0.165 RESID 28 (H): N 112.008 112.008 116.179 -4.171 RESID 28 (H): HA 4.122 4.122 4.223 -0.101 RESID 28 (H): CA 55.436 55.436 56.711 -1.275 RESID 28 (H): CB 28.273 28.273 29.931 -1.658 RESID 28 (H): H 6.929 6.929 7.759 -0.830 RESID 29 (K): N 115.258 115.258 116.727 -1.469 RESID 29 (K): HA 3.838 3.838 4.167 -0.329 RESID 29 (K): CA 57.812 57.812 57.166 0.646 RESID 29 (K): CB 27.813 27.813 29.998 -2.185 RESID 29 (K): H 8.153 8.153 8.241 -0.088 RESID 30 (W): N 112.008 112.008 115.209 -3.201 RESID 30 (W): HA 5.802 5.802 5.293 0.509 RESID 30 (W): CA 54.328 54.328 53.832 0.496 RESID 30 (W): CB 31.118 31.118 30.265 0.853 RESID 30 (W): H 6.910 6.910 8.061 -1.151 RESID 31 (C): N 120.387 120.387 122.468 -2.081 RESID 31 (C): HA 4.983 4.983 5.014 -0.031 RESID 31 (C): CA 54.779 54.779 58.519 -3.740 RESID 31 (C): CB 39.558 39.558 24.941 14.617 RESID 31 (C): H 8.581 8.581 8.754 -0.173 RESID 32 (K): N 122.824 122.824 124.507 -1.683 RESID 32 (K): HA 4.480 4.480 3.832 0.648 RESID 32 (K): CA 53.776 53.776 53.227 0.549 RESID 32 (K): CB 34.141 34.141 33.731 0.410 RESID 32 (K): H 9.326 9.326 8.405 0.920 RESID 33 (G): N 106.828 106.828 106.014 0.814 RESID 33 (G): CA 45.854 45.854 43.884 1.970 RESID 33 (G): H 8.424 8.424 8.210 0.214 RESID 34 (K): N 122.367 122.367 125.195 -2.828 RESID 34 (K): HA 4.085 4.085 4.132 -0.047 RESID 34 (K): CA 57.811 57.811 56.760 1.051 RESID 34 (K): CB 33.471 33.471 32.657 0.814 RESID 34 (K): H 8.123 8.123 8.365 -0.242 N HA C CA CB H RESID 3 (D): -0.080 -0.098 ----- -0.268 -0.380 0.116 RESID 4 (C): -0.903 -0.354 ----- -2.339 13.368 -0.191 RESID 5 (L): 1.262 -0.294 ----- 0.988 -1.600 0.202 RESID 6 (G): 0.681 ----- ----- -0.789 ----- 0.043 RESID 7 (F): -1.036 -0.761 ----- 2.600 -1.029 -0.011 RESID 8 (W): -0.247 0.033 ----- 0.794 0.300 1.085 RESID 9 (S): 1.508 -0.283 ----- 2.603 0.702 0.592 RESID 10 (A): -3.427 0.438 ----- 0.092 -0.218 -0.039 RESID 11 (C): -3.548 0.135 ----- -2.304 15.584 -0.005 RESID 12 (N): 0.057 -0.047 ----- -1.692 -0.712 0.700 RESID 13 (P): ----- -0.487 ----- -2.887 -0.395 ----- RESID 14 (K): -4.108 -0.157 ----- -0.329 -0.359 -0.555 RESID 15 (N): 1.422 -0.158 ----- 0.151 -1.335 -0.140 RESID 16 (D): 0.547 -0.456 ----- 1.294 1.349 0.211 RESID 17 (K): 3.213 0.098 ----- ----- -1.011 -0.558 RESID 18 (C): 4.737 0.613 ----- -3.184 11.722 1.758 RESID 19 (C): 0.829 -0.090 ----- -3.085 10.700 0.991 RESID 20 (A): -4.463 0.170 ----- 1.257 1.021 -0.489 RESID 21 (N): 0.910 0.022 ----- 1.708 0.408 0.194 RESID 22 (L): 3.212 1.123 ----- -2.310 2.625 0.642 RESID 23 (V): -0.096 0.129 ----- -0.314 -0.143 1.157 RESID 24 (C): -1.224 -0.638 ----- -1.330 12.514 1.093 RESID 25 (S): 0.936 -0.062 ----- -1.215 -0.643 -0.232 RESID 26 (S): 0.883 -0.379 ----- 3.916 -0.419 0.101 RESID 27 (K): -2.866 -0.192 ----- -0.126 0.730 0.165 RESID 28 (H): -4.171 -0.101 ----- -1.275 -1.658 -0.830 RESID 29 (K): -1.469 -0.329 ----- 0.646 -2.185 -0.088 RESID 30 (W): -3.201 0.509 ----- 0.496 0.853 -1.151 RESID 31 (C): -2.081 -0.031 ----- -3.740 14.617 -0.173 RESID 32 (K): -1.683 0.648 ----- 0.549 0.410 0.920 RESID 33 (G): 0.814 ----- ----- 1.970 ----- 0.214 RESID 34 (K): -2.828 -0.047 ----- 1.051 0.814 -0.242 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 32 Average Difference: 0.519 +/- 2.291 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 35 Average Difference: 0.037 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.849 ppm Count: 32 Average Difference: 0.214 +/- 1.866 ppm DATA CS_STAT_INFO CB RMS: 5.883 ppm Count: 31 Average Difference: -2.410 +/- 5.455 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 32 Average Difference: -0.185 +/- 0.629 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 118.840 -0.078 RESID 2 (N): HA 4.819 4.819 4.811 0.008 RESID 2 (N): CA 53.210 53.210 52.807 0.403 RESID 2 (N): CB 39.095 39.095 39.635 -0.540 RESID 2 (N): H 8.792 8.792 8.069 0.723 RESID 3 (D): N 120.996 120.996 120.698 0.298 RESID 3 (D): HA 4.650 4.650 4.938 -0.288 RESID 3 (D): CA 54.095 54.095 53.755 0.340 RESID 3 (D): CB 40.891 40.891 41.352 -0.461 RESID 3 (D): H 8.549 8.549 8.349 0.200 RESID 4 (C): N 115.969 115.969 115.883 0.086 RESID 4 (C): HA 4.881 4.881 5.175 -0.294 RESID 4 (C): CA 54.434 54.434 56.982 -2.548 RESID 4 (C): CB 43.435 43.435 30.114 13.321 RESID 4 (C): H 8.054 8.054 8.338 -0.284 RESID 5 (L): N 121.566 121.566 120.335 1.231 RESID 5 (L): HA 4.431 4.431 4.728 -0.297 RESID 5 (L): CA 54.531 54.531 53.527 1.004 RESID 5 (L): CB 43.281 43.281 44.795 -1.514 RESID 5 (L): H 8.540 8.540 8.358 0.182 RESID 6 (G): N 108.453 108.453 107.718 0.735 RESID 6 (G): CA 43.281 43.281 44.035 -0.754 RESID 6 (G): H 8.235 8.235 8.178 0.057 RESID 7 (F): N 118.965 118.965 120.000 -1.035 RESID 7 (F): HA 3.408 3.408 4.165 -0.757 RESID 7 (F): CA 60.606 60.606 58.023 2.583 RESID 7 (F): CB 39.531 39.531 40.546 -1.015 RESID 7 (F): H 8.202 8.202 8.220 -0.018 RESID 8 (W): N 120.031 120.031 119.395 0.636 RESID 8 (W): HA 3.839 3.839 3.805 0.034 RESID 8 (W): CA 58.047 58.047 57.383 0.665 RESID 8 (W): CB 27.800 27.800 27.436 0.364 RESID 8 (W): H 9.067 9.067 8.057 1.010 RESID 9 (S): N 117.187 117.187 115.249 1.938 RESID 9 (S): HA 4.445 4.445 4.735 -0.290 RESID 9 (S): CA 59.703 59.703 57.192 2.511 RESID 9 (S): CB 64.804 64.804 64.406 0.398 RESID 9 (S): H 8.165 8.165 7.566 0.599 RESID 10 (A): N 127.547 127.547 129.448 -1.901 RESID 10 (A): HA 4.914 4.914 4.475 0.439 RESID 10 (A): CA 53.122 53.122 52.842 0.280 RESID 10 (A): CB 18.895 18.895 19.078 -0.183 RESID 10 (A): H 8.713 8.713 8.775 -0.062 RESID 11 (C): N 116.934 116.934 117.873 -0.939 RESID 11 (C): HA 4.799 4.799 4.636 0.163 RESID 11 (C): CA 54.064 54.064 56.740 -2.676 RESID 11 (C): CB 45.772 45.772 30.540 15.232 RESID 11 (C): H 8.200 8.200 8.267 -0.067 RESID 12 (N): N 119.371 119.371 119.313 0.058 RESID 12 (N): HA 5.125 5.125 5.173 -0.048 RESID 12 (N): CA 48.437 48.437 50.122 -1.685 RESID 12 (N): CB 40.234 40.234 40.963 -0.729 RESID 12 (N): H 9.125 9.125 8.422 0.703 RESID 13 (P): HA 3.977 3.977 4.465 -0.488 RESID 13 (P): CA 61.328 61.328 64.177 -2.849 RESID 13 (P): CB 32.031 32.031 32.415 -0.384 RESID 14 (K): N 113.430 113.430 117.328 -3.898 RESID 14 (K): HA 4.228 4.228 4.395 -0.167 RESID 14 (K): CA 56.365 56.365 56.652 -0.287 RESID 14 (K): CB 32.266 32.266 32.694 -0.428 RESID 14 (K): H 7.648 7.648 8.184 -0.536 RESID 15 (N): N 119.066 119.066 117.921 1.145 RESID 15 (N): HA 4.642 4.642 4.785 -0.143 RESID 15 (N): CA 52.629 52.629 52.525 0.104 RESID 15 (N): CB 37.891 37.891 39.143 -1.252 RESID 15 (N): H 7.562 7.562 7.769 -0.207 RESID 16 (D): N 124.551 124.551 123.818 0.733 RESID 16 (D): HA 4.135 4.135 4.601 -0.466 RESID 16 (D): CA 55.902 55.902 54.620 1.282 RESID 16 (D): CB 41.930 41.930 40.508 1.423 RESID 16 (D): H 8.618 8.618 8.389 0.229 RESID 17 (K): N 127.750 127.750 124.363 3.387 RESID 17 (K): HA 4.669 4.669 4.558 0.111 RESID 17 (K): CB 31.094 31.094 32.187 -1.093 RESID 17 (K): H 7.913 7.913 8.448 -0.535 RESID 18 (C): N 122.012 122.012 117.304 4.708 RESID 18 (C): HA 4.979 4.979 4.360 0.619 RESID 18 (C): CA 56.883 56.883 60.106 -3.223 RESID 18 (C): CB 39.062 39.062 27.304 11.758 RESID 18 (C): H 9.343 9.343 7.588 1.755 RESID 19 (C): N 120.742 120.742 119.808 0.934 RESID 19 (C): HA 4.441 4.441 4.529 -0.088 RESID 19 (C): CA 54.765 54.765 57.733 -2.968 RESID 19 (C): CB 41.641 41.641 31.041 10.600 RESID 19 (C): H 9.347 9.347 8.348 0.999 RESID 20 (A): N 119.473 119.473 123.928 -4.455 RESID 20 (A): HA 4.116 4.116 3.945 0.171 RESID 20 (A): CA 54.527 54.527 53.275 1.252 RESID 20 (A): CB 18.907 18.907 17.843 1.064 RESID 20 (A): H 8.087 8.087 8.582 -0.495 RESID 21 (N): N 112.414 112.414 111.419 0.995 RESID 21 (N): HA 4.332 4.332 4.305 0.027 RESID 21 (N): CA 55.234 55.234 53.529 1.705 RESID 21 (N): CB 37.188 37.188 36.848 0.340 RESID 21 (N): H 8.660 8.660 8.465 0.195 RESID 22 (L): N 121.250 121.250 118.102 3.148 RESID 22 (L): HA 5.038 5.038 3.915 1.123 RESID 22 (L): CA 53.078 53.078 55.378 -2.300 RESID 22 (L): CB 45.118 45.118 42.488 2.630 RESID 22 (L): H 8.407 8.407 7.756 0.651 RESID 23 (V): N 116.883 116.883 116.953 -0.070 RESID 23 (V): HA 4.446 4.446 4.315 0.131 RESID 23 (V): CA 59.815 59.815 60.141 -0.326 RESID 23 (V): CB 35.547 35.547 35.681 -0.134 RESID 23 (V): H 9.184 9.184 8.013 1.171 RESID 24 (C): N 126.988 126.988 128.281 -1.293 RESID 24 (C): HA 4.569 4.569 5.193 -0.624 RESID 24 (C): CA 55.881 55.881 57.167 -1.286 RESID 24 (C): CB 38.345 38.345 25.758 12.587 RESID 24 (C): H 9.743 9.743 8.688 1.055 RESID 25 (S): N 123.484 123.484 122.762 0.722 RESID 25 (S): HA 4.452 4.452 4.516 -0.064 RESID 25 (S): CA 57.812 57.812 59.091 -1.279 RESID 25 (S): CB 63.906 63.906 64.389 -0.484 RESID 25 (S): H 8.338 8.338 8.607 -0.269 RESID 26 (S): N 125.516 125.516 124.714 0.802 RESID 26 (S): HA 3.868 3.868 4.375 -0.507 RESID 26 (S): CA 64.609 64.609 60.701 3.908 RESID 26 (S): CB 62.477 62.477 63.150 -0.673 RESID 26 (S): H 8.983 8.983 8.900 0.083 RESID 27 (K): N 119.269 119.269 121.454 -2.185 RESID 27 (K): HA 4.040 4.040 4.222 -0.182 RESID 27 (K): CA 57.839 57.839 57.423 0.416 RESID 27 (K): CB 33.203 33.203 32.996 0.207 RESID 27 (K): H 7.650 7.650 7.602 0.048 RESID 28 (H): N 112.008 112.008 115.746 -3.738 RESID 28 (H): HA 4.122 4.122 4.278 -0.156 RESID 28 (H): CA 55.436 55.436 56.999 -1.563 RESID 28 (H): CB 28.273 28.273 29.919 -1.646 RESID 28 (H): H 6.929 6.929 7.695 -0.766 RESID 29 (K): N 115.258 115.258 116.736 -1.478 RESID 29 (K): HA 3.838 3.838 4.167 -0.329 RESID 29 (K): CA 57.812 57.812 57.122 0.690 RESID 29 (K): CB 27.813 27.813 30.052 -2.239 RESID 29 (K): H 8.153 8.153 8.229 -0.076 RESID 30 (W): N 112.008 112.008 115.196 -3.188 RESID 30 (W): HA 5.802 5.802 5.295 0.507 RESID 30 (W): CA 54.328 54.328 53.830 0.498 RESID 30 (W): CB 31.118 31.118 30.280 0.838 RESID 30 (W): H 6.910 6.910 8.062 -1.152 RESID 31 (C): N 120.387 120.387 122.474 -2.087 RESID 31 (C): HA 4.983 4.983 5.009 -0.026 RESID 31 (C): CA 54.779 54.779 58.523 -3.744 RESID 31 (C): CB 39.558 39.558 24.942 14.616 RESID 31 (C): H 8.581 8.581 8.760 -0.179 RESID 32 (K): N 122.824 122.824 124.506 -1.682 RESID 32 (K): HA 4.480 4.480 3.825 0.655 RESID 32 (K): CA 53.776 53.776 53.212 0.564 RESID 32 (K): CB 34.141 34.141 33.711 0.430 RESID 32 (K): H 9.326 9.326 8.395 0.931 RESID 33 (G): N 106.828 106.828 106.004 0.824 RESID 33 (G): CA 45.854 45.854 44.011 1.843 RESID 33 (G): H 8.424 8.424 8.205 0.219 RESID 34 (K): N 122.367 122.367 124.941 -2.574 RESID 34 (K): HA 4.085 4.085 4.253 -0.168 RESID 34 (K): CA 57.811 57.811 56.115 1.696 RESID 34 (K): CB 33.471 33.471 32.682 0.789 RESID 34 (K): H 8.123 8.123 8.334 -0.211 N HA C CA CB H RESID 3 (D): 0.298 -0.288 ----- 0.340 -0.461 0.200 RESID 4 (C): 0.086 -0.294 ----- -2.548 13.321 -0.284 RESID 5 (L): 1.231 -0.297 ----- 1.004 -1.514 0.182 RESID 6 (G): 0.735 ----- ----- -0.754 ----- 0.057 RESID 7 (F): -1.035 -0.757 ----- 2.583 -1.015 -0.018 RESID 8 (W): 0.636 0.034 ----- 0.665 0.364 1.010 RESID 9 (S): 1.938 -0.290 ----- 2.511 0.398 0.599 RESID 10 (A): -1.901 0.439 ----- 0.280 -0.183 -0.062 RESID 11 (C): -0.939 0.163 ----- -2.676 15.232 -0.067 RESID 12 (N): 0.058 -0.048 ----- -1.685 -0.729 0.703 RESID 13 (P): ----- -0.488 ----- -2.849 -0.384 ----- RESID 14 (K): -3.898 -0.167 ----- -0.287 -0.428 -0.536 RESID 15 (N): 1.145 -0.143 ----- 0.104 -1.252 -0.207 RESID 16 (D): 0.733 -0.466 ----- 1.282 1.423 0.229 RESID 17 (K): 3.387 0.111 ----- ----- -1.093 -0.535 RESID 18 (C): 4.708 0.619 ----- -3.223 11.758 1.755 RESID 19 (C): 0.934 -0.088 ----- -2.968 10.600 0.999 RESID 20 (A): -4.455 0.171 ----- 1.252 1.064 -0.495 RESID 21 (N): 0.995 0.027 ----- 1.705 0.340 0.195 RESID 22 (L): 3.148 1.123 ----- -2.300 2.630 0.651 RESID 23 (V): -0.070 0.131 ----- -0.326 -0.134 1.171 RESID 24 (C): -1.293 -0.624 ----- -1.286 12.587 1.055 RESID 25 (S): 0.722 -0.064 ----- -1.279 -0.484 -0.269 RESID 26 (S): 0.802 -0.507 ----- 3.908 -0.673 0.083 RESID 27 (K): -2.185 -0.182 ----- 0.416 0.207 0.048 RESID 28 (H): -3.738 -0.156 ----- -1.563 -1.646 -0.766 RESID 29 (K): -1.478 -0.329 ----- 0.690 -2.239 -0.076 RESID 30 (W): -3.188 0.507 ----- 0.498 0.838 -1.152 RESID 31 (C): -2.087 -0.026 ----- -3.744 14.616 -0.179 RESID 32 (K): -1.682 0.655 ----- 0.564 0.430 0.931 RESID 33 (G): 0.824 ----- ----- 1.843 ----- 0.219 RESID 34 (K): -2.574 -0.168 ----- 1.696 0.789 -0.211 DATA CS_STAT_INFO N RMS: 2.111 ppm Count: 32 Average Difference: 0.257 +/- 2.129 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 35 Average Difference: 0.044 +/- 0.379 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: 1.882 ppm Count: 32 Average Difference: 0.180 +/- 1.903 ppm DATA CS_STAT_INFO CB RMS: 5.848 ppm Count: 31 Average Difference: -2.381 +/- 5.429 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 32 Average Difference: -0.186 +/- 0.632 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 119.719 -0.957 RESID 2 (N): HA 4.819 4.819 4.665 0.154 RESID 2 (N): CA 53.210 53.210 53.605 -0.395 RESID 2 (N): CB 39.095 39.095 38.880 0.215 RESID 2 (N): H 8.792 8.792 8.263 0.529 RESID 3 (D): N 120.996 120.996 124.161 -3.165 RESID 3 (D): HA 4.650 4.650 4.898 -0.248 RESID 3 (D): CA 54.095 54.095 53.693 0.402 RESID 3 (D): CB 40.891 40.891 41.895 -1.004 RESID 3 (D): H 8.549 8.549 8.582 -0.033 RESID 4 (C): N 115.969 115.969 116.843 -0.874 RESID 4 (C): HA 4.881 4.881 5.553 -0.672 RESID 4 (C): CA 54.434 54.434 56.540 -2.106 RESID 4 (C): CB 43.435 43.435 30.724 12.711 RESID 4 (C): H 8.054 8.054 8.394 -0.340 RESID 5 (L): N 121.566 121.566 120.205 1.361 RESID 5 (L): HA 4.431 4.431 4.723 -0.292 RESID 5 (L): CA 54.531 54.531 53.511 1.020 RESID 5 (L): CB 43.281 43.281 44.937 -1.656 RESID 5 (L): H 8.540 8.540 8.307 0.233 RESID 6 (G): N 108.453 108.453 107.892 0.561 RESID 6 (G): CA 43.281 43.281 44.107 -0.826 RESID 6 (G): H 8.235 8.235 8.209 0.026 RESID 7 (F): N 118.965 118.965 120.011 -1.046 RESID 7 (F): HA 3.408 3.408 4.175 -0.767 RESID 7 (F): CA 60.606 60.606 57.987 2.619 RESID 7 (F): CB 39.531 39.531 40.579 -1.048 RESID 7 (F): H 8.202 8.202 8.216 -0.014 RESID 8 (W): N 120.031 120.031 119.751 0.280 RESID 8 (W): HA 3.839 3.839 3.801 0.038 RESID 8 (W): CA 58.047 58.047 57.296 0.751 RESID 8 (W): CB 27.800 27.800 27.538 0.262 RESID 8 (W): H 9.067 9.067 8.047 1.020 RESID 9 (S): N 117.187 117.187 115.463 1.724 RESID 9 (S): HA 4.445 4.445 4.737 -0.292 RESID 9 (S): CA 59.703 59.703 56.892 2.811 RESID 9 (S): CB 64.804 64.804 64.135 0.669 RESID 9 (S): H 8.165 8.165 7.561 0.604 RESID 10 (A): N 127.547 127.547 129.591 -2.044 RESID 10 (A): HA 4.914 4.914 4.475 0.439 RESID 10 (A): CA 53.122 53.122 52.879 0.243 RESID 10 (A): CB 18.895 18.895 19.055 -0.161 RESID 10 (A): H 8.713 8.713 8.797 -0.084 RESID 11 (C): N 116.934 116.934 117.929 -0.995 RESID 11 (C): HA 4.799 4.799 4.638 0.161 RESID 11 (C): CA 54.064 54.064 56.708 -2.644 RESID 11 (C): CB 45.772 45.772 30.567 15.205 RESID 11 (C): H 8.200 8.200 8.268 -0.068 RESID 12 (N): N 119.371 119.371 119.338 0.033 RESID 12 (N): HA 5.125 5.125 5.168 -0.043 RESID 12 (N): CA 48.437 48.437 50.138 -1.701 RESID 12 (N): CB 40.234 40.234 40.934 -0.700 RESID 12 (N): H 9.125 9.125 8.421 0.704 RESID 13 (P): HA 3.977 3.977 4.464 -0.487 RESID 13 (P): CA 61.328 61.328 64.157 -2.829 RESID 13 (P): CB 32.031 32.031 32.406 -0.375 RESID 14 (K): N 113.430 113.430 117.488 -4.058 RESID 14 (K): HA 4.228 4.228 4.391 -0.163 RESID 14 (K): CA 56.365 56.365 56.629 -0.264 RESID 14 (K): CB 32.266 32.266 32.670 -0.404 RESID 14 (K): H 7.648 7.648 8.198 -0.550 RESID 15 (N): N 119.066 119.066 117.756 1.310 RESID 15 (N): HA 4.642 4.642 4.799 -0.157 RESID 15 (N): CA 52.629 52.629 52.483 0.145 RESID 15 (N): CB 37.891 37.891 39.199 -1.308 RESID 15 (N): H 7.562 7.562 7.741 -0.179 RESID 16 (D): N 124.551 124.551 124.118 0.433 RESID 16 (D): HA 4.135 4.135 4.579 -0.444 RESID 16 (D): CA 55.902 55.902 54.692 1.210 RESID 16 (D): CB 41.930 41.930 40.634 1.296 RESID 16 (D): H 8.618 8.618 8.393 0.225 RESID 17 (K): N 127.750 127.750 124.882 2.868 RESID 17 (K): HA 4.669 4.669 4.586 0.083 RESID 17 (K): CB 31.094 31.094 32.020 -0.926 RESID 17 (K): H 7.913 7.913 8.489 -0.576 RESID 18 (C): N 122.012 122.012 117.243 4.769 RESID 18 (C): HA 4.979 4.979 4.358 0.621 RESID 18 (C): CA 56.883 56.883 60.123 -3.240 RESID 18 (C): CB 39.062 39.062 27.401 11.661 RESID 18 (C): H 9.343 9.343 7.590 1.753 RESID 19 (C): N 120.742 120.742 119.892 0.850 RESID 19 (C): HA 4.441 4.441 4.533 -0.092 RESID 19 (C): CA 54.765 54.765 57.836 -3.071 RESID 19 (C): CB 41.641 41.641 30.944 10.697 RESID 19 (C): H 9.347 9.347 8.384 0.963 RESID 20 (A): N 119.473 119.473 123.908 -4.435 RESID 20 (A): HA 4.116 4.116 3.946 0.170 RESID 20 (A): CA 54.527 54.527 53.280 1.247 RESID 20 (A): CB 18.907 18.907 17.902 1.005 RESID 20 (A): H 8.087 8.087 8.575 -0.488 RESID 21 (N): N 112.414 112.414 111.496 0.918 RESID 21 (N): HA 4.332 4.332 4.310 0.022 RESID 21 (N): CA 55.234 55.234 53.508 1.726 RESID 21 (N): CB 37.188 37.188 36.706 0.482 RESID 21 (N): H 8.660 8.660 8.465 0.195 RESID 22 (L): N 121.250 121.250 118.184 3.066 RESID 22 (L): HA 5.038 5.038 3.910 1.128 RESID 22 (L): CA 53.078 53.078 55.567 -2.489 RESID 22 (L): CB 45.118 45.118 42.574 2.544 RESID 22 (L): H 8.407 8.407 7.755 0.652 RESID 23 (V): N 116.883 116.883 116.764 0.119 RESID 23 (V): HA 4.446 4.446 4.376 0.070 RESID 23 (V): CA 59.815 59.815 60.097 -0.282 RESID 23 (V): CB 35.547 35.547 35.844 -0.298 RESID 23 (V): H 9.184 9.184 7.887 1.297 RESID 24 (C): N 126.988 126.988 128.251 -1.263 RESID 24 (C): HA 4.569 4.569 5.198 -0.629 RESID 24 (C): CA 55.881 55.881 57.194 -1.313 RESID 24 (C): CB 38.345 38.345 25.781 12.564 RESID 24 (C): H 9.743 9.743 8.677 1.066 RESID 25 (S): N 123.484 123.484 122.455 1.029 RESID 25 (S): HA 4.452 4.452 4.526 -0.074 RESID 25 (S): CA 57.812 57.812 59.121 -1.309 RESID 25 (S): CB 63.906 63.906 64.448 -0.542 RESID 25 (S): H 8.338 8.338 8.581 -0.243 RESID 26 (S): N 125.516 125.516 124.531 0.985 RESID 26 (S): HA 3.868 3.868 4.247 -0.379 RESID 26 (S): CA 64.609 64.609 60.409 4.200 RESID 26 (S): CB 62.477 62.477 62.859 -0.382 RESID 26 (S): H 8.983 8.983 8.882 0.101 RESID 27 (K): N 119.269 119.269 122.026 -2.757 RESID 27 (K): HA 4.040 4.040 4.228 -0.188 RESID 27 (K): CA 57.839 57.839 57.801 0.038 RESID 27 (K): CB 33.203 33.203 32.426 0.777 RESID 27 (K): H 7.650 7.650 7.522 0.128 RESID 28 (H): N 112.008 112.008 116.359 -4.351 RESID 28 (H): HA 4.122 4.122 4.245 -0.123 RESID 28 (H): CA 55.436 55.436 57.002 -1.566 RESID 28 (H): CB 28.273 28.273 30.186 -1.913 RESID 28 (H): H 6.929 6.929 7.798 -0.869 RESID 29 (K): N 115.258 115.258 116.737 -1.479 RESID 29 (K): HA 3.838 3.838 4.167 -0.329 RESID 29 (K): CA 57.812 57.812 57.136 0.676 RESID 29 (K): CB 27.813 27.813 30.049 -2.236 RESID 29 (K): H 8.153 8.153 8.232 -0.079 RESID 30 (W): N 112.008 112.008 115.198 -3.190 RESID 30 (W): HA 5.802 5.802 5.290 0.512 RESID 30 (W): CA 54.328 54.328 53.840 0.488 RESID 30 (W): CB 31.118 31.118 30.275 0.843 RESID 30 (W): H 6.910 6.910 8.064 -1.154 RESID 31 (C): N 120.387 120.387 122.478 -2.091 RESID 31 (C): HA 4.983 4.983 5.008 -0.025 RESID 31 (C): CA 54.779 54.779 58.537 -3.758 RESID 31 (C): CB 39.558 39.558 24.939 14.619 RESID 31 (C): H 8.581 8.581 8.758 -0.177 RESID 32 (K): N 122.824 122.824 124.508 -1.684 RESID 32 (K): HA 4.480 4.480 3.825 0.655 RESID 32 (K): CA 53.776 53.776 53.212 0.564 RESID 32 (K): CB 34.141 34.141 33.715 0.426 RESID 32 (K): H 9.326 9.326 8.399 0.927 RESID 33 (G): N 106.828 106.828 105.948 0.880 RESID 33 (G): CA 45.854 45.854 43.956 1.898 RESID 33 (G): H 8.424 8.424 8.212 0.212 RESID 34 (K): N 122.367 122.367 124.608 -2.241 RESID 34 (K): HA 4.085 4.085 4.259 -0.174 RESID 34 (K): CA 57.811 57.811 56.455 1.356 RESID 34 (K): CB 33.471 33.471 32.662 0.809 RESID 34 (K): H 8.123 8.123 8.386 -0.263 N HA C CA CB H RESID 3 (D): -3.165 -0.248 ----- 0.402 -1.004 -0.033 RESID 4 (C): -0.874 -0.672 ----- -2.106 12.711 -0.340 RESID 5 (L): 1.361 -0.292 ----- 1.020 -1.656 0.233 RESID 6 (G): 0.561 ----- ----- -0.826 ----- 0.026 RESID 7 (F): -1.046 -0.767 ----- 2.619 -1.048 -0.014 RESID 8 (W): 0.280 0.038 ----- 0.751 0.262 1.020 RESID 9 (S): 1.724 -0.292 ----- 2.811 0.669 0.604 RESID 10 (A): -2.044 0.439 ----- 0.243 -0.161 -0.084 RESID 11 (C): -0.995 0.161 ----- -2.644 15.205 -0.068 RESID 12 (N): 0.033 -0.043 ----- -1.701 -0.700 0.704 RESID 13 (P): ----- -0.487 ----- -2.829 -0.375 ----- RESID 14 (K): -4.058 -0.163 ----- -0.264 -0.404 -0.550 RESID 15 (N): 1.310 -0.157 ----- 0.145 -1.308 -0.179 RESID 16 (D): 0.433 -0.444 ----- 1.210 1.296 0.225 RESID 17 (K): 2.868 0.083 ----- ----- -0.926 -0.576 RESID 18 (C): 4.769 0.621 ----- -3.240 11.661 1.753 RESID 19 (C): 0.850 -0.092 ----- -3.071 10.697 0.963 RESID 20 (A): -4.435 0.170 ----- 1.247 1.005 -0.488 RESID 21 (N): 0.918 0.022 ----- 1.726 0.482 0.195 RESID 22 (L): 3.066 1.128 ----- -2.489 2.544 0.652 RESID 23 (V): 0.119 0.070 ----- -0.282 -0.298 1.297 RESID 24 (C): -1.263 -0.629 ----- -1.313 12.564 1.066 RESID 25 (S): 1.029 -0.074 ----- -1.309 -0.542 -0.243 RESID 26 (S): 0.985 -0.379 ----- 4.200 -0.382 0.101 RESID 27 (K): -2.757 -0.188 ----- 0.038 0.777 0.128 RESID 28 (H): -4.351 -0.123 ----- -1.566 -1.913 -0.869 RESID 29 (K): -1.479 -0.329 ----- 0.676 -2.236 -0.079 RESID 30 (W): -3.190 0.512 ----- 0.488 0.843 -1.154 RESID 31 (C): -2.091 -0.025 ----- -3.758 14.619 -0.177 RESID 32 (K): -1.684 0.655 ----- 0.564 0.426 0.927 RESID 33 (G): 0.880 ----- ----- 1.898 ----- 0.212 RESID 34 (K): -2.241 -0.174 ----- 1.356 0.809 -0.263 DATA CS_STAT_INFO N RMS: 2.227 ppm Count: 32 Average Difference: 0.483 +/- 2.209 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 35 Average Difference: 0.047 +/- 0.388 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: 1.905 ppm Count: 32 Average Difference: 0.200 +/- 1.925 ppm DATA CS_STAT_INFO CB RMS: 5.804 ppm Count: 31 Average Difference: -2.382 +/- 5.380 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 32 Average Difference: -0.172 +/- 0.643 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 119.386 -0.624 RESID 2 (N): HA 4.819 4.819 4.874 -0.055 RESID 2 (N): CA 53.210 53.210 52.583 0.627 RESID 2 (N): CB 39.095 39.095 40.048 -0.953 RESID 2 (N): H 8.792 8.792 8.330 0.462 RESID 3 (D): N 120.996 120.996 121.751 -0.755 RESID 3 (D): HA 4.650 4.650 4.838 -0.188 RESID 3 (D): CA 54.095 54.095 53.717 0.378 RESID 3 (D): CB 40.891 40.891 41.869 -0.978 RESID 3 (D): H 8.549 8.549 8.426 0.123 RESID 4 (C): N 115.969 115.969 116.602 -0.633 RESID 4 (C): HA 4.881 4.881 5.279 -0.398 RESID 4 (C): CA 54.434 54.434 56.104 -1.670 RESID 4 (C): CB 43.435 43.435 30.402 13.033 RESID 4 (C): H 8.054 8.054 8.299 -0.245 RESID 5 (L): N 121.566 121.566 120.210 1.356 RESID 5 (L): HA 4.431 4.431 4.726 -0.295 RESID 5 (L): CA 54.531 54.531 53.510 1.021 RESID 5 (L): CB 43.281 43.281 44.895 -1.613 RESID 5 (L): H 8.540 8.540 8.321 0.219 RESID 6 (G): N 108.453 108.453 107.890 0.563 RESID 6 (G): CA 43.281 43.281 44.099 -0.818 RESID 6 (G): H 8.235 8.235 8.208 0.027 RESID 7 (F): N 118.965 118.965 120.009 -1.044 RESID 7 (F): HA 3.408 3.408 4.178 -0.770 RESID 7 (F): CA 60.606 60.606 58.008 2.598 RESID 7 (F): CB 39.531 39.531 40.576 -1.045 RESID 7 (F): H 8.202 8.202 8.221 -0.019 RESID 8 (W): N 120.031 120.031 119.514 0.517 RESID 8 (W): HA 3.839 3.839 3.827 0.012 RESID 8 (W): CA 58.047 58.047 57.359 0.688 RESID 8 (W): CB 27.800 27.800 27.518 0.282 RESID 8 (W): H 9.067 9.067 8.058 1.009 RESID 9 (S): N 117.187 117.187 115.361 1.826 RESID 9 (S): HA 4.445 4.445 4.743 -0.298 RESID 9 (S): CA 59.703 59.703 57.110 2.593 RESID 9 (S): CB 64.804 64.804 64.263 0.541 RESID 9 (S): H 8.165 8.165 7.573 0.592 RESID 10 (A): N 127.547 127.547 129.564 -2.017 RESID 10 (A): HA 4.914 4.914 4.480 0.434 RESID 10 (A): CA 53.122 53.122 52.861 0.261 RESID 10 (A): CB 18.895 18.895 19.070 -0.175 RESID 10 (A): H 8.713 8.713 8.793 -0.080 RESID 11 (C): N 116.934 116.934 117.897 -0.963 RESID 11 (C): HA 4.799 4.799 4.638 0.161 RESID 11 (C): CA 54.064 54.064 56.714 -2.650 RESID 11 (C): CB 45.772 45.772 30.563 15.209 RESID 11 (C): H 8.200 8.200 8.271 -0.071 RESID 12 (N): N 119.371 119.371 119.327 0.044 RESID 12 (N): HA 5.125 5.125 5.168 -0.043 RESID 12 (N): CA 48.437 48.437 50.136 -1.699 RESID 12 (N): CB 40.234 40.234 40.936 -0.702 RESID 12 (N): H 9.125 9.125 8.421 0.704 RESID 13 (P): HA 3.977 3.977 4.465 -0.488 RESID 13 (P): CA 61.328 61.328 64.149 -2.821 RESID 13 (P): CB 32.031 32.031 32.403 -0.372 RESID 14 (K): N 113.430 113.430 117.456 -4.026 RESID 14 (K): HA 4.228 4.228 4.394 -0.166 RESID 14 (K): CA 56.365 56.365 56.638 -0.272 RESID 14 (K): CB 32.266 32.266 32.690 -0.423 RESID 14 (K): H 7.648 7.648 8.192 -0.544 RESID 15 (N): N 119.066 119.066 117.811 1.255 RESID 15 (N): HA 4.642 4.642 4.797 -0.155 RESID 15 (N): CA 52.629 52.629 52.427 0.202 RESID 15 (N): CB 37.891 37.891 39.117 -1.226 RESID 15 (N): H 7.562 7.562 7.750 -0.188 RESID 16 (D): N 124.551 124.551 124.033 0.518 RESID 16 (D): HA 4.135 4.135 4.579 -0.444 RESID 16 (D): CA 55.902 55.902 54.700 1.202 RESID 16 (D): CB 41.930 41.930 40.626 1.304 RESID 16 (D): H 8.618 8.618 8.390 0.228 RESID 17 (K): N 127.750 127.750 124.901 2.849 RESID 17 (K): HA 4.669 4.669 4.586 0.083 RESID 17 (K): CB 31.094 31.094 32.050 -0.956 RESID 17 (K): H 7.913 7.913 8.495 -0.582 RESID 18 (C): N 122.012 122.012 117.212 4.800 RESID 18 (C): HA 4.979 4.979 4.358 0.621 RESID 18 (C): CA 56.883 56.883 60.128 -3.245 RESID 18 (C): CB 39.062 39.062 27.385 11.677 RESID 18 (C): H 9.343 9.343 7.560 1.783 RESID 19 (C): N 120.742 120.742 119.921 0.821 RESID 19 (C): HA 4.441 4.441 4.531 -0.090 RESID 19 (C): CA 54.765 54.765 57.846 -3.081 RESID 19 (C): CB 41.641 41.641 30.925 10.716 RESID 19 (C): H 9.347 9.347 8.386 0.961 RESID 20 (A): N 119.473 119.473 123.920 -4.447 RESID 20 (A): HA 4.116 4.116 3.946 0.170 RESID 20 (A): CA 54.527 54.527 53.274 1.253 RESID 20 (A): CB 18.907 18.907 17.887 1.020 RESID 20 (A): H 8.087 8.087 8.578 -0.491 RESID 21 (N): N 112.414 112.414 111.483 0.931 RESID 21 (N): HA 4.332 4.332 4.308 0.024 RESID 21 (N): CA 55.234 55.234 53.521 1.713 RESID 21 (N): CB 37.188 37.188 36.747 0.441 RESID 21 (N): H 8.660 8.660 8.466 0.194 RESID 22 (L): N 121.250 121.250 118.134 3.116 RESID 22 (L): HA 5.038 5.038 3.928 1.110 RESID 22 (L): CA 53.078 53.078 55.349 -2.271 RESID 22 (L): CB 45.118 45.118 42.721 2.397 RESID 22 (L): H 8.407 8.407 7.754 0.653 RESID 23 (V): N 116.883 116.883 116.596 0.287 RESID 23 (V): HA 4.446 4.446 4.342 0.104 RESID 23 (V): CA 59.815 59.815 59.907 -0.092 RESID 23 (V): CB 35.547 35.547 35.436 0.111 RESID 23 (V): H 9.184 9.184 8.041 1.143 RESID 24 (C): N 126.988 126.988 127.374 -0.386 RESID 24 (C): HA 4.569 4.569 5.204 -0.635 RESID 24 (C): CA 55.881 55.881 56.940 -1.059 RESID 24 (C): CB 38.345 38.345 25.720 12.625 RESID 24 (C): H 9.743 9.743 8.822 0.921 RESID 25 (S): N 123.484 123.484 122.501 0.983 RESID 25 (S): HA 4.452 4.452 4.529 -0.077 RESID 25 (S): CA 57.812 57.812 58.843 -1.031 RESID 25 (S): CB 63.906 63.906 64.272 -0.366 RESID 25 (S): H 8.338 8.338 8.590 -0.252 RESID 26 (S): N 125.516 125.516 123.416 2.100 RESID 26 (S): HA 3.868 3.868 4.283 -0.415 RESID 26 (S): CA 64.609 64.609 60.576 4.033 RESID 26 (S): CB 62.477 62.477 63.116 -0.639 RESID 26 (S): H 8.983 8.983 8.875 0.108 RESID 27 (K): N 119.269 119.269 121.271 -2.002 RESID 27 (K): HA 4.040 4.040 4.305 -0.265 RESID 27 (K): CA 57.839 57.839 57.906 -0.067 RESID 27 (K): CB 33.203 33.203 32.800 0.403 RESID 27 (K): H 7.650 7.650 7.508 0.142 RESID 28 (H): N 112.008 112.008 117.238 -5.230 RESID 28 (H): HA 4.122 4.122 4.167 -0.045 RESID 28 (H): CA 55.436 55.436 57.409 -1.973 RESID 28 (H): CB 28.273 28.273 29.816 -1.543 RESID 28 (H): H 6.929 6.929 7.823 -0.894 RESID 29 (K): N 115.258 115.258 116.683 -1.425 RESID 29 (K): HA 3.838 3.838 4.187 -0.349 RESID 29 (K): CA 57.812 57.812 57.111 0.701 RESID 29 (K): CB 27.813 27.813 29.869 -2.056 RESID 29 (K): H 8.153 8.153 8.234 -0.081 RESID 30 (W): N 112.008 112.008 115.216 -3.208 RESID 30 (W): HA 5.802 5.802 5.296 0.506 RESID 30 (W): CA 54.328 54.328 53.855 0.473 RESID 30 (W): CB 31.118 31.118 30.296 0.822 RESID 30 (W): H 6.910 6.910 8.066 -1.156 RESID 31 (C): N 120.387 120.387 122.487 -2.100 RESID 31 (C): HA 4.983 4.983 5.014 -0.031 RESID 31 (C): CA 54.779 54.779 58.537 -3.758 RESID 31 (C): CB 39.558 39.558 24.950 14.608 RESID 31 (C): H 8.581 8.581 8.765 -0.184 RESID 32 (K): N 122.824 122.824 124.515 -1.691 RESID 32 (K): HA 4.480 4.480 3.821 0.659 RESID 32 (K): CA 53.776 53.776 53.205 0.571 RESID 32 (K): CB 34.141 34.141 33.689 0.452 RESID 32 (K): H 9.326 9.326 8.395 0.931 RESID 33 (G): N 106.828 106.828 105.931 0.897 RESID 33 (G): CA 45.854 45.854 43.857 1.997 RESID 33 (G): H 8.424 8.424 8.201 0.223 RESID 34 (K): N 122.367 122.367 124.956 -2.589 RESID 34 (K): HA 4.085 4.085 4.101 -0.016 RESID 34 (K): CA 57.811 57.811 56.829 0.982 RESID 34 (K): CB 33.471 33.471 32.688 0.783 RESID 34 (K): H 8.123 8.123 8.360 -0.237 N HA C CA CB H RESID 3 (D): -0.755 -0.188 ----- 0.378 -0.978 0.123 RESID 4 (C): -0.633 -0.398 ----- -1.670 13.033 -0.245 RESID 5 (L): 1.356 -0.295 ----- 1.021 -1.613 0.219 RESID 6 (G): 0.563 ----- ----- -0.818 ----- 0.027 RESID 7 (F): -1.044 -0.770 ----- 2.598 -1.045 -0.019 RESID 8 (W): 0.517 0.012 ----- 0.688 0.282 1.009 RESID 9 (S): 1.826 -0.298 ----- 2.593 0.541 0.592 RESID 10 (A): -2.017 0.434 ----- 0.261 -0.175 -0.080 RESID 11 (C): -0.963 0.161 ----- -2.650 15.209 -0.071 RESID 12 (N): 0.044 -0.043 ----- -1.699 -0.702 0.704 RESID 13 (P): ----- -0.488 ----- -2.821 -0.372 ----- RESID 14 (K): -4.026 -0.166 ----- -0.272 -0.423 -0.544 RESID 15 (N): 1.255 -0.155 ----- 0.202 -1.226 -0.188 RESID 16 (D): 0.518 -0.444 ----- 1.202 1.304 0.228 RESID 17 (K): 2.849 0.083 ----- ----- -0.956 -0.582 RESID 18 (C): 4.800 0.621 ----- -3.245 11.677 1.783 RESID 19 (C): 0.821 -0.090 ----- -3.081 10.716 0.961 RESID 20 (A): -4.447 0.170 ----- 1.253 1.020 -0.491 RESID 21 (N): 0.931 0.024 ----- 1.713 0.441 0.194 RESID 22 (L): 3.116 1.110 ----- -2.271 2.397 0.653 RESID 23 (V): 0.287 0.104 ----- -0.092 0.111 1.143 RESID 24 (C): -0.386 -0.635 ----- -1.059 12.625 0.921 RESID 25 (S): 0.983 -0.077 ----- -1.031 -0.366 -0.252 RESID 26 (S): 2.100 -0.415 ----- 4.033 -0.639 0.108 RESID 27 (K): -2.002 -0.265 ----- -0.067 0.403 0.142 RESID 28 (H): -5.230 -0.045 ----- -1.973 -1.543 -0.894 RESID 29 (K): -1.425 -0.349 ----- 0.701 -2.056 -0.081 RESID 30 (W): -3.208 0.506 ----- 0.473 0.822 -1.156 RESID 31 (C): -2.100 -0.031 ----- -3.758 14.608 -0.184 RESID 32 (K): -1.691 0.659 ----- 0.571 0.452 0.931 RESID 33 (G): 0.897 ----- ----- 1.997 ----- 0.223 RESID 34 (K): -2.589 -0.016 ----- 0.982 0.783 -0.237 DATA CS_STAT_INFO N RMS: 2.219 ppm Count: 32 Average Difference: 0.321 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 35 Average Difference: 0.041 +/- 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: 1.859 ppm Count: 32 Average Difference: 0.163 +/- 1.882 ppm DATA CS_STAT_INFO CB RMS: 5.825 ppm Count: 31 Average Difference: -2.367 +/- 5.410 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 32 Average Difference: -0.169 +/- 0.628 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 119.876 -1.114 RESID 2 (N): HA 4.819 4.819 4.779 0.040 RESID 2 (N): CA 53.210 53.210 52.943 0.267 RESID 2 (N): CB 39.095 39.095 40.839 -1.744 RESID 2 (N): H 8.792 8.792 8.593 0.199 RESID 3 (D): N 120.996 120.996 121.383 -0.387 RESID 3 (D): HA 4.650 4.650 5.021 -0.371 RESID 3 (D): CA 54.095 54.095 53.493 0.602 RESID 3 (D): CB 40.891 40.891 40.361 0.530 RESID 3 (D): H 8.549 8.549 8.493 0.056 RESID 4 (C): N 115.969 115.969 116.072 -0.103 RESID 4 (C): HA 4.881 4.881 5.333 -0.452 RESID 4 (C): CA 54.434 54.434 56.700 -2.266 RESID 4 (C): CB 43.435 43.435 30.386 13.049 RESID 4 (C): H 8.054 8.054 8.361 -0.307 RESID 5 (L): N 121.566 121.566 120.225 1.341 RESID 5 (L): HA 4.431 4.431 4.727 -0.296 RESID 5 (L): CA 54.531 54.531 53.478 1.053 RESID 5 (L): CB 43.281 43.281 44.910 -1.629 RESID 5 (L): H 8.540 8.540 8.317 0.223 RESID 6 (G): N 108.453 108.453 107.934 0.519 RESID 6 (G): CA 43.281 43.281 44.111 -0.830 RESID 6 (G): H 8.235 8.235 8.213 0.022 RESID 7 (F): N 118.965 118.965 120.020 -1.055 RESID 7 (F): HA 3.408 3.408 4.178 -0.770 RESID 7 (F): CA 60.606 60.606 57.987 2.619 RESID 7 (F): CB 39.531 39.531 40.576 -1.045 RESID 7 (F): H 8.202 8.202 8.217 -0.015 RESID 8 (W): N 120.031 120.031 119.709 0.322 RESID 8 (W): HA 3.839 3.839 3.808 0.031 RESID 8 (W): CA 58.047 58.047 57.309 0.737 RESID 8 (W): CB 27.800 27.800 27.532 0.268 RESID 8 (W): H 9.067 9.067 8.057 1.010 RESID 9 (S): N 117.187 117.187 115.436 1.751 RESID 9 (S): HA 4.445 4.445 4.730 -0.285 RESID 9 (S): CA 59.703 59.703 56.920 2.783 RESID 9 (S): CB 64.804 64.804 64.168 0.636 RESID 9 (S): H 8.165 8.165 7.559 0.606 RESID 10 (A): N 127.547 127.547 129.522 -1.975 RESID 10 (A): HA 4.914 4.914 4.456 0.458 RESID 10 (A): CA 53.122 53.122 52.871 0.251 RESID 10 (A): CB 18.895 18.895 19.071 -0.176 RESID 10 (A): H 8.713 8.713 8.781 -0.068 RESID 11 (C): N 116.934 116.934 118.708 -1.774 RESID 11 (C): HA 4.799 4.799 4.652 0.147 RESID 11 (C): CA 54.064 54.064 56.945 -2.881 RESID 11 (C): CB 45.772 45.772 30.406 15.366 RESID 11 (C): H 8.200 8.200 8.103 0.097 RESID 12 (N): N 119.371 119.371 118.723 0.648 RESID 12 (N): HA 5.125 5.125 5.150 -0.025 RESID 12 (N): CA 48.437 48.437 50.513 -2.076 RESID 12 (N): CB 40.234 40.234 41.170 -0.936 RESID 12 (N): H 9.125 9.125 8.285 0.840 RESID 13 (P): HA 3.977 3.977 4.465 -0.488 RESID 13 (P): CA 61.328 61.328 64.152 -2.824 RESID 13 (P): CB 32.031 32.031 32.404 -0.373 RESID 14 (K): N 113.430 113.430 117.216 -3.786 RESID 14 (K): HA 4.228 4.228 4.421 -0.193 RESID 14 (K): CA 56.365 56.365 56.546 -0.181 RESID 14 (K): CB 32.266 32.266 32.750 -0.484 RESID 14 (K): H 7.648 7.648 8.184 -0.536 RESID 15 (N): N 119.066 119.066 118.017 1.049 RESID 15 (N): HA 4.642 4.642 4.790 -0.148 RESID 15 (N): CA 52.629 52.629 52.567 0.062 RESID 15 (N): CB 37.891 37.891 39.544 -1.653 RESID 15 (N): H 7.562 7.562 7.785 -0.223 RESID 16 (D): N 124.551 124.551 124.205 0.346 RESID 16 (D): HA 4.135 4.135 4.595 -0.460 RESID 16 (D): CA 55.902 55.902 54.757 1.145 RESID 16 (D): CB 41.930 41.930 40.499 1.431 RESID 16 (D): H 8.618 8.618 8.408 0.210 RESID 17 (K): N 127.750 127.750 124.918 2.832 RESID 17 (K): HA 4.669 4.669 4.588 0.081 RESID 17 (K): CB 31.094 31.094 31.999 -0.905 RESID 17 (K): H 7.913 7.913 8.496 -0.583 RESID 18 (C): N 122.012 122.012 117.219 4.793 RESID 18 (C): HA 4.979 4.979 4.354 0.625 RESID 18 (C): CA 56.883 56.883 60.136 -3.253 RESID 18 (C): CB 39.062 39.062 27.383 11.679 RESID 18 (C): H 9.343 9.343 7.568 1.775 RESID 19 (C): N 120.742 120.742 119.903 0.839 RESID 19 (C): HA 4.441 4.441 4.536 -0.095 RESID 19 (C): CA 54.765 54.765 57.823 -3.058 RESID 19 (C): CB 41.641 41.641 30.940 10.701 RESID 19 (C): H 9.347 9.347 8.402 0.945 RESID 20 (A): N 119.473 119.473 123.868 -4.395 RESID 20 (A): HA 4.116 4.116 3.947 0.169 RESID 20 (A): CA 54.527 54.527 53.279 1.248 RESID 20 (A): CB 18.907 18.907 17.919 0.988 RESID 20 (A): H 8.087 8.087 8.576 -0.489 RESID 21 (N): N 112.414 112.414 111.486 0.928 RESID 21 (N): HA 4.332 4.332 4.310 0.022 RESID 21 (N): CA 55.234 55.234 53.496 1.738 RESID 21 (N): CB 37.188 37.188 36.635 0.553 RESID 21 (N): H 8.660 8.660 8.465 0.195 RESID 22 (L): N 121.250 121.250 118.109 3.141 RESID 22 (L): HA 5.038 5.038 3.931 1.107 RESID 22 (L): CA 53.078 53.078 55.350 -2.272 RESID 22 (L): CB 45.118 45.118 42.719 2.398 RESID 22 (L): H 8.407 8.407 7.756 0.651 RESID 23 (V): N 116.883 116.883 116.565 0.318 RESID 23 (V): HA 4.446 4.446 4.345 0.101 RESID 23 (V): CA 59.815 59.815 59.923 -0.108 RESID 23 (V): CB 35.547 35.547 35.444 0.103 RESID 23 (V): H 9.184 9.184 8.046 1.138 RESID 24 (C): N 126.988 126.988 127.797 -0.809 RESID 24 (C): HA 4.569 4.569 5.185 -0.616 RESID 24 (C): CA 55.881 55.881 57.074 -1.193 RESID 24 (C): CB 38.345 38.345 25.772 12.573 RESID 24 (C): H 9.743 9.743 8.749 0.994 RESID 25 (S): N 123.484 123.484 122.876 0.608 RESID 25 (S): HA 4.452 4.452 4.501 -0.049 RESID 25 (S): CA 57.812 57.812 58.989 -1.177 RESID 25 (S): CB 63.906 63.906 64.254 -0.348 RESID 25 (S): H 8.338 8.338 8.639 -0.301 RESID 26 (S): N 125.516 125.516 124.389 1.127 RESID 26 (S): HA 3.868 3.868 4.286 -0.418 RESID 26 (S): CA 64.609 64.609 60.552 4.057 RESID 26 (S): CB 62.477 62.477 62.780 -0.303 RESID 26 (S): H 8.983 8.983 9.041 -0.058 RESID 27 (K): N 119.269 119.269 120.988 -1.719 RESID 27 (K): HA 4.040 4.040 4.233 -0.193 RESID 27 (K): CA 57.839 57.839 57.691 0.148 RESID 27 (K): CB 33.203 33.203 32.606 0.597 RESID 27 (K): H 7.650 7.650 7.545 0.105 RESID 28 (H): N 112.008 112.008 116.363 -4.355 RESID 28 (H): HA 4.122 4.122 4.235 -0.113 RESID 28 (H): CA 55.436 55.436 56.669 -1.233 RESID 28 (H): CB 28.273 28.273 29.867 -1.595 RESID 28 (H): H 6.929 6.929 7.643 -0.714 RESID 29 (K): N 115.258 115.258 116.696 -1.438 RESID 29 (K): HA 3.838 3.838 4.189 -0.351 RESID 29 (K): CA 57.812 57.812 56.995 0.817 RESID 29 (K): CB 27.813 27.813 30.018 -2.205 RESID 29 (K): H 8.153 8.153 8.215 -0.062 RESID 30 (W): N 112.008 112.008 115.182 -3.174 RESID 30 (W): HA 5.802 5.802 5.281 0.521 RESID 30 (W): CA 54.328 54.328 53.830 0.498 RESID 30 (W): CB 31.118 31.118 30.260 0.858 RESID 30 (W): H 6.910 6.910 8.062 -1.152 RESID 31 (C): N 120.387 120.387 122.487 -2.100 RESID 31 (C): HA 4.983 4.983 5.016 -0.033 RESID 31 (C): CA 54.779 54.779 58.545 -3.766 RESID 31 (C): CB 39.558 39.558 24.947 14.611 RESID 31 (C): H 8.581 8.581 8.755 -0.174 RESID 32 (K): N 122.824 122.824 124.527 -1.703 RESID 32 (K): HA 4.480 4.480 3.846 0.633 RESID 32 (K): CA 53.776 53.776 53.229 0.547 RESID 32 (K): CB 34.141 34.141 33.730 0.411 RESID 32 (K): H 9.326 9.326 8.403 0.923 RESID 33 (G): N 106.828 106.828 105.995 0.833 RESID 33 (G): CA 45.854 45.854 44.312 1.542 RESID 33 (G): H 8.424 8.424 8.215 0.209 RESID 34 (K): N 122.367 122.367 124.241 -1.874 RESID 34 (K): HA 4.085 4.085 4.263 -0.178 RESID 34 (K): CA 57.811 57.811 55.139 2.672 RESID 34 (K): CB 33.471 33.471 32.629 0.842 RESID 34 (K): H 8.123 8.123 8.262 -0.139 N HA C CA CB H RESID 3 (D): -0.387 -0.371 ----- 0.602 0.530 0.056 RESID 4 (C): -0.103 -0.452 ----- -2.266 13.049 -0.307 RESID 5 (L): 1.341 -0.296 ----- 1.053 -1.629 0.223 RESID 6 (G): 0.519 ----- ----- -0.830 ----- 0.022 RESID 7 (F): -1.055 -0.770 ----- 2.619 -1.045 -0.015 RESID 8 (W): 0.322 0.031 ----- 0.737 0.268 1.010 RESID 9 (S): 1.751 -0.285 ----- 2.783 0.636 0.606 RESID 10 (A): -1.975 0.458 ----- 0.251 -0.176 -0.068 RESID 11 (C): -1.774 0.147 ----- -2.881 15.366 0.097 RESID 12 (N): 0.648 -0.025 ----- -2.076 -0.936 0.840 RESID 13 (P): ----- -0.488 ----- -2.824 -0.373 ----- RESID 14 (K): -3.786 -0.193 ----- -0.181 -0.484 -0.536 RESID 15 (N): 1.049 -0.148 ----- 0.062 -1.653 -0.223 RESID 16 (D): 0.346 -0.460 ----- 1.145 1.431 0.210 RESID 17 (K): 2.832 0.081 ----- ----- -0.905 -0.583 RESID 18 (C): 4.793 0.625 ----- -3.253 11.679 1.775 RESID 19 (C): 0.839 -0.095 ----- -3.058 10.701 0.945 RESID 20 (A): -4.395 0.169 ----- 1.248 0.988 -0.489 RESID 21 (N): 0.928 0.022 ----- 1.738 0.553 0.195 RESID 22 (L): 3.141 1.107 ----- -2.272 2.398 0.651 RESID 23 (V): 0.318 0.101 ----- -0.108 0.103 1.138 RESID 24 (C): -0.809 -0.616 ----- -1.193 12.573 0.994 RESID 25 (S): 0.608 -0.049 ----- -1.177 -0.348 -0.301 RESID 26 (S): 1.127 -0.418 ----- 4.057 -0.303 -0.058 RESID 27 (K): -1.719 -0.193 ----- 0.148 0.597 0.105 RESID 28 (H): -4.355 -0.113 ----- -1.233 -1.595 -0.714 RESID 29 (K): -1.438 -0.351 ----- 0.817 -2.205 -0.062 RESID 30 (W): -3.174 0.521 ----- 0.498 0.858 -1.152 RESID 31 (C): -2.100 -0.033 ----- -3.766 14.611 -0.174 RESID 32 (K): -1.703 0.633 ----- 0.547 0.411 0.923 RESID 33 (G): 0.833 ----- ----- 1.542 ----- 0.209 RESID 34 (K): -1.874 -0.178 ----- 2.672 0.842 -0.139 DATA CS_STAT_INFO N RMS: 2.095 ppm Count: 32 Average Difference: 0.324 +/- 2.103 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 35 Average Difference: 0.046 +/- 0.381 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: 1.936 ppm Count: 32 Average Difference: 0.135 +/- 1.962 ppm DATA CS_STAT_INFO CB RMS: 5.847 ppm Count: 31 Average Difference: -2.393 +/- 5.423 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 32 Average Difference: -0.168 +/- 0.623 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 120.740 -1.978 RESID 2 (N): HA 4.819 4.819 4.924 -0.105 RESID 2 (N): CA 53.210 53.210 52.627 0.584 RESID 2 (N): CB 39.095 39.095 39.727 -0.632 RESID 2 (N): H 8.792 8.792 8.294 0.498 RESID 3 (D): N 120.996 120.996 122.055 -1.059 RESID 3 (D): HA 4.650 4.650 4.840 -0.190 RESID 3 (D): CA 54.095 54.095 54.240 -0.145 RESID 3 (D): CB 40.891 40.891 41.944 -1.053 RESID 3 (D): H 8.549 8.549 8.568 -0.019 RESID 4 (C): N 115.969 115.969 116.587 -0.618 RESID 4 (C): HA 4.881 4.881 5.278 -0.397 RESID 4 (C): CA 54.434 54.434 56.247 -1.813 RESID 4 (C): CB 43.435 43.435 30.470 12.965 RESID 4 (C): H 8.054 8.054 8.256 -0.202 RESID 5 (L): N 121.566 121.566 120.285 1.281 RESID 5 (L): HA 4.431 4.431 4.719 -0.288 RESID 5 (L): CA 54.531 54.531 53.571 0.960 RESID 5 (L): CB 43.281 43.281 44.877 -1.596 RESID 5 (L): H 8.540 8.540 8.328 0.212 RESID 6 (G): N 108.453 108.453 107.881 0.572 RESID 6 (G): CA 43.281 43.281 44.075 -0.794 RESID 6 (G): H 8.235 8.235 8.205 0.030 RESID 7 (F): N 118.965 118.965 120.012 -1.047 RESID 7 (F): HA 3.408 3.408 4.169 -0.761 RESID 7 (F): CA 60.606 60.606 58.006 2.600 RESID 7 (F): CB 39.531 39.531 40.543 -1.012 RESID 7 (F): H 8.202 8.202 8.219 -0.017 RESID 8 (W): N 120.031 120.031 119.412 0.619 RESID 8 (W): HA 3.839 3.839 3.806 0.033 RESID 8 (W): CA 58.047 58.047 57.395 0.652 RESID 8 (W): CB 27.800 27.800 27.448 0.352 RESID 8 (W): H 9.067 9.067 8.073 0.994 RESID 9 (S): N 117.187 117.187 115.253 1.934 RESID 9 (S): HA 4.445 4.445 4.727 -0.282 RESID 9 (S): CA 59.703 59.703 57.241 2.462 RESID 9 (S): CB 64.804 64.804 64.383 0.421 RESID 9 (S): H 8.165 8.165 7.569 0.596 RESID 10 (A): N 127.547 127.547 129.431 -1.884 RESID 10 (A): HA 4.914 4.914 4.465 0.449 RESID 10 (A): CA 53.122 53.122 52.836 0.287 RESID 10 (A): CB 18.895 18.895 19.073 -0.178 RESID 10 (A): H 8.713 8.713 8.771 -0.058 RESID 11 (C): N 116.934 116.934 117.921 -0.987 RESID 11 (C): HA 4.799 4.799 4.637 0.162 RESID 11 (C): CA 54.064 54.064 56.732 -2.668 RESID 11 (C): CB 45.772 45.772 30.547 15.226 RESID 11 (C): H 8.200 8.200 8.265 -0.065 RESID 12 (N): N 119.371 119.371 119.313 0.058 RESID 12 (N): HA 5.125 5.125 5.173 -0.048 RESID 12 (N): CA 48.437 48.437 50.118 -1.681 RESID 12 (N): CB 40.234 40.234 40.950 -0.716 RESID 12 (N): H 9.125 9.125 8.421 0.704 RESID 13 (P): HA 3.977 3.977 4.466 -0.489 RESID 13 (P): CA 61.328 61.328 64.172 -2.844 RESID 13 (P): CB 32.031 32.031 32.411 -0.380 RESID 14 (K): N 113.430 113.430 117.402 -3.972 RESID 14 (K): HA 4.228 4.228 4.396 -0.168 RESID 14 (K): CA 56.365 56.365 56.653 -0.288 RESID 14 (K): CB 32.266 32.266 32.696 -0.430 RESID 14 (K): H 7.648 7.648 8.181 -0.533 RESID 15 (N): N 119.066 119.066 117.831 1.235 RESID 15 (N): HA 4.642 4.642 4.791 -0.149 RESID 15 (N): CA 52.629 52.629 52.409 0.220 RESID 15 (N): CB 37.891 37.891 39.063 -1.172 RESID 15 (N): H 7.562 7.562 7.758 -0.196 RESID 16 (D): N 124.551 124.551 124.018 0.533 RESID 16 (D): HA 4.135 4.135 4.582 -0.447 RESID 16 (D): CA 55.902 55.902 54.689 1.213 RESID 16 (D): CB 41.930 41.930 40.608 1.323 RESID 16 (D): H 8.618 8.618 8.395 0.223 RESID 17 (K): N 127.750 127.750 124.833 2.917 RESID 17 (K): HA 4.669 4.669 4.595 0.074 RESID 17 (K): CB 31.094 31.094 31.815 -0.721 RESID 17 (K): H 7.913 7.913 8.496 -0.583 RESID 18 (C): N 122.012 122.012 117.325 4.687 RESID 18 (C): HA 4.979 4.979 4.349 0.630 RESID 18 (C): CA 56.883 56.883 60.185 -3.302 RESID 18 (C): CB 39.062 39.062 27.366 11.695 RESID 18 (C): H 9.343 9.343 7.584 1.759 RESID 19 (C): N 120.742 120.742 119.820 0.922 RESID 19 (C): HA 4.441 4.441 4.530 -0.089 RESID 19 (C): CA 54.765 54.765 57.729 -2.964 RESID 19 (C): CB 41.641 41.641 31.032 10.609 RESID 19 (C): H 9.347 9.347 8.395 0.952 RESID 20 (A): N 119.473 119.473 123.944 -4.471 RESID 20 (A): HA 4.116 4.116 3.945 0.171 RESID 20 (A): CA 54.527 54.527 53.268 1.259 RESID 20 (A): CB 18.907 18.907 17.855 1.052 RESID 20 (A): H 8.087 8.087 8.581 -0.494 RESID 21 (N): N 112.414 112.414 111.480 0.934 RESID 21 (N): HA 4.332 4.332 4.306 0.026 RESID 21 (N): CA 55.234 55.234 53.540 1.694 RESID 21 (N): CB 37.188 37.188 36.842 0.346 RESID 21 (N): H 8.660 8.660 8.467 0.193 RESID 22 (L): N 121.250 121.250 118.082 3.168 RESID 22 (L): HA 5.038 5.038 3.915 1.123 RESID 22 (L): CA 53.078 53.078 55.384 -2.306 RESID 22 (L): CB 45.118 45.118 42.486 2.632 RESID 22 (L): H 8.407 8.407 7.761 0.646 RESID 23 (V): N 116.883 116.883 116.925 -0.042 RESID 23 (V): HA 4.446 4.446 4.315 0.131 RESID 23 (V): CA 59.815 59.815 60.142 -0.327 RESID 23 (V): CB 35.547 35.547 35.679 -0.132 RESID 23 (V): H 9.184 9.184 8.011 1.173 RESID 24 (C): N 126.988 126.988 128.315 -1.327 RESID 24 (C): HA 4.569 4.569 5.163 -0.594 RESID 24 (C): CA 55.881 55.881 57.108 -1.227 RESID 24 (C): CB 38.345 38.345 25.783 12.562 RESID 24 (C): H 9.743 9.743 8.695 1.048 RESID 25 (S): N 123.484 123.484 122.916 0.568 RESID 25 (S): HA 4.452 4.452 4.562 -0.111 RESID 25 (S): CA 57.812 57.812 58.994 -1.182 RESID 25 (S): CB 63.906 63.906 64.151 -0.245 RESID 25 (S): H 8.338 8.338 8.633 -0.295 RESID 26 (S): N 125.516 125.516 124.084 1.432 RESID 26 (S): HA 3.868 3.868 4.383 -0.515 RESID 26 (S): CA 64.609 64.609 60.144 4.465 RESID 26 (S): CB 62.477 62.477 63.123 -0.646 RESID 26 (S): H 8.983 8.983 8.927 0.056 RESID 27 (K): N 119.269 119.269 122.832 -3.563 RESID 27 (K): HA 4.040 4.040 4.271 -0.231 RESID 27 (K): CA 57.839 57.839 57.789 0.050 RESID 27 (K): CB 33.203 33.203 32.902 0.301 RESID 27 (K): H 7.650 7.650 7.577 0.073 RESID 28 (H): N 112.008 112.008 116.510 -4.502 RESID 28 (H): HA 4.122 4.122 4.133 -0.011 RESID 28 (H): CA 55.436 55.436 57.217 -1.781 RESID 28 (H): CB 28.273 28.273 29.838 -1.565 RESID 28 (H): H 6.929 6.929 7.752 -0.823 RESID 29 (K): N 115.258 115.258 116.639 -1.381 RESID 29 (K): HA 3.838 3.838 4.190 -0.352 RESID 29 (K): CA 57.812 57.812 57.018 0.794 RESID 29 (K): CB 27.813 27.813 29.925 -2.112 RESID 29 (K): H 8.153 8.153 8.220 -0.067 RESID 30 (W): N 112.008 112.008 115.189 -3.181 RESID 30 (W): HA 5.802 5.802 5.290 0.512 RESID 30 (W): CA 54.328 54.328 53.824 0.504 RESID 30 (W): CB 31.118 31.118 30.276 0.841 RESID 30 (W): H 6.910 6.910 8.063 -1.153 RESID 31 (C): N 120.387 120.387 122.493 -2.106 RESID 31 (C): HA 4.983 4.983 5.014 -0.031 RESID 31 (C): CA 54.779 54.779 58.539 -3.760 RESID 31 (C): CB 39.558 39.558 24.933 14.626 RESID 31 (C): H 8.581 8.581 8.762 -0.181 RESID 32 (K): N 122.824 122.824 124.510 -1.686 RESID 32 (K): HA 4.480 4.480 3.830 0.650 RESID 32 (K): CA 53.776 53.776 53.203 0.574 RESID 32 (K): CB 34.141 34.141 33.699 0.442 RESID 32 (K): H 9.326 9.326 8.393 0.933 RESID 33 (G): N 106.828 106.828 106.005 0.823 RESID 33 (G): CA 45.854 45.854 44.324 1.530 RESID 33 (G): H 8.424 8.424 8.205 0.219 RESID 34 (K): N 122.367 122.367 124.930 -2.563 RESID 34 (K): HA 4.085 4.085 4.263 -0.178 RESID 34 (K): CA 57.811 57.811 55.585 2.226 RESID 34 (K): CB 33.471 33.471 32.481 0.990 RESID 34 (K): H 8.123 8.123 8.303 -0.180 N HA C CA CB H RESID 3 (D): -1.059 -0.190 ----- -0.145 -1.053 -0.019 RESID 4 (C): -0.618 -0.397 ----- -1.813 12.965 -0.202 RESID 5 (L): 1.281 -0.288 ----- 0.960 -1.596 0.212 RESID 6 (G): 0.572 ----- ----- -0.794 ----- 0.030 RESID 7 (F): -1.047 -0.761 ----- 2.600 -1.012 -0.017 RESID 8 (W): 0.619 0.033 ----- 0.652 0.352 0.994 RESID 9 (S): 1.934 -0.282 ----- 2.462 0.421 0.596 RESID 10 (A): -1.884 0.449 ----- 0.287 -0.178 -0.058 RESID 11 (C): -0.987 0.162 ----- -2.668 15.226 -0.065 RESID 12 (N): 0.058 -0.048 ----- -1.681 -0.716 0.704 RESID 13 (P): ----- -0.489 ----- -2.844 -0.380 ----- RESID 14 (K): -3.972 -0.168 ----- -0.288 -0.430 -0.533 RESID 15 (N): 1.235 -0.149 ----- 0.220 -1.172 -0.196 RESID 16 (D): 0.533 -0.447 ----- 1.213 1.323 0.223 RESID 17 (K): 2.917 0.074 ----- ----- -0.721 -0.583 RESID 18 (C): 4.687 0.630 ----- -3.302 11.695 1.759 RESID 19 (C): 0.922 -0.089 ----- -2.964 10.609 0.952 RESID 20 (A): -4.471 0.171 ----- 1.259 1.052 -0.494 RESID 21 (N): 0.934 0.026 ----- 1.694 0.346 0.193 RESID 22 (L): 3.168 1.123 ----- -2.306 2.632 0.646 RESID 23 (V): -0.042 0.131 ----- -0.327 -0.132 1.173 RESID 24 (C): -1.327 -0.594 ----- -1.227 12.562 1.048 RESID 25 (S): 0.568 -0.111 ----- -1.182 -0.245 -0.295 RESID 26 (S): 1.432 -0.515 ----- 4.465 -0.646 0.056 RESID 27 (K): -3.563 -0.231 ----- 0.050 0.301 0.073 RESID 28 (H): -4.502 -0.011 ----- -1.781 -1.565 -0.823 RESID 29 (K): -1.381 -0.352 ----- 0.794 -2.112 -0.067 RESID 30 (W): -3.181 0.512 ----- 0.504 0.841 -1.153 RESID 31 (C): -2.106 -0.031 ----- -3.760 14.626 -0.181 RESID 32 (K): -1.686 0.650 ----- 0.574 0.442 0.933 RESID 33 (G): 0.823 ----- ----- 1.530 ----- 0.219 RESID 34 (K): -2.563 -0.178 ----- 2.226 0.990 -0.180 DATA CS_STAT_INFO N RMS: 2.240 ppm Count: 32 Average Difference: 0.459 +/- 2.228 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 35 Average Difference: 0.042 +/- 0.380 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: 1.907 ppm Count: 32 Average Difference: 0.157 +/- 1.931 ppm DATA CS_STAT_INFO CB RMS: 5.815 ppm Count: 31 Average Difference: -2.380 +/- 5.394 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 32 Average Difference: -0.170 +/- 0.628 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 119.907 -1.145 RESID 2 (N): HA 4.819 4.819 4.765 0.054 RESID 2 (N): CA 53.210 53.210 52.736 0.474 RESID 2 (N): CB 39.095 39.095 39.408 -0.313 RESID 2 (N): H 8.792 8.792 8.417 0.375 RESID 3 (D): N 120.996 120.996 122.448 -1.452 RESID 3 (D): HA 4.650 4.650 4.904 -0.254 RESID 3 (D): CA 54.095 54.095 53.410 0.685 RESID 3 (D): CB 40.891 40.891 41.185 -0.294 RESID 3 (D): H 8.549 8.549 8.512 0.037 RESID 4 (C): N 115.969 115.969 116.686 -0.717 RESID 4 (C): HA 4.881 4.881 5.270 -0.389 RESID 4 (C): CA 54.434 54.434 56.449 -2.014 RESID 4 (C): CB 43.435 43.435 30.174 13.261 RESID 4 (C): H 8.054 8.054 8.277 -0.223 RESID 5 (L): N 121.566 121.566 120.265 1.301 RESID 5 (L): HA 4.431 4.431 4.726 -0.295 RESID 5 (L): CA 54.531 54.531 53.499 1.032 RESID 5 (L): CB 43.281 43.281 44.843 -1.562 RESID 5 (L): H 8.540 8.540 8.340 0.200 RESID 6 (G): N 108.453 108.453 107.811 0.642 RESID 6 (G): CA 43.281 43.281 44.055 -0.774 RESID 6 (G): H 8.235 8.235 8.194 0.041 RESID 7 (F): N 118.965 118.965 120.010 -1.045 RESID 7 (F): HA 3.408 3.408 4.172 -0.764 RESID 7 (F): CA 60.606 60.606 58.021 2.585 RESID 7 (F): CB 39.531 39.531 40.552 -1.021 RESID 7 (F): H 8.202 8.202 8.222 -0.020 RESID 8 (W): N 120.031 120.031 119.345 0.686 RESID 8 (W): HA 3.839 3.839 3.805 0.034 RESID 8 (W): CA 58.047 58.047 57.478 0.569 RESID 8 (W): CB 27.800 27.800 27.368 0.432 RESID 8 (W): H 9.067 9.067 8.057 1.010 RESID 9 (S): N 117.187 117.187 115.252 1.935 RESID 9 (S): HA 4.445 4.445 4.709 -0.264 RESID 9 (S): CA 59.703 59.703 57.009 2.694 RESID 9 (S): CB 64.804 64.804 64.314 0.490 RESID 9 (S): H 8.165 8.165 7.592 0.573 RESID 10 (A): N 127.547 127.547 129.465 -1.918 RESID 10 (A): HA 4.914 4.914 4.470 0.444 RESID 10 (A): CA 53.122 53.122 52.831 0.291 RESID 10 (A): CB 18.895 18.895 19.072 -0.177 RESID 10 (A): H 8.713 8.713 8.777 -0.064 RESID 11 (C): N 116.934 116.934 118.173 -1.239 RESID 11 (C): HA 4.799 4.799 4.976 -0.177 RESID 11 (C): CA 54.064 54.064 57.097 -3.033 RESID 11 (C): CB 45.772 45.772 30.792 14.980 RESID 11 (C): H 8.200 8.200 8.286 -0.086 RESID 12 (N): N 119.371 119.371 119.328 0.043 RESID 12 (N): HA 5.125 5.125 5.170 -0.045 RESID 12 (N): CA 48.437 48.437 50.128 -1.691 RESID 12 (N): CB 40.234 40.234 40.936 -0.702 RESID 12 (N): H 9.125 9.125 8.419 0.706 RESID 13 (P): HA 3.977 3.977 4.464 -0.487 RESID 13 (P): CA 61.328 61.328 64.172 -2.844 RESID 13 (P): CB 32.031 32.031 32.411 -0.380 RESID 14 (K): N 113.430 113.430 117.480 -4.050 RESID 14 (K): HA 4.228 4.228 4.391 -0.163 RESID 14 (K): CA 56.365 56.365 56.632 -0.267 RESID 14 (K): CB 32.266 32.266 32.664 -0.398 RESID 14 (K): H 7.648 7.648 8.195 -0.547 RESID 15 (N): N 119.066 119.066 117.729 1.337 RESID 15 (N): HA 4.642 4.642 4.798 -0.156 RESID 15 (N): CA 52.629 52.629 52.472 0.157 RESID 15 (N): CB 37.891 37.891 39.196 -1.305 RESID 15 (N): H 7.562 7.562 7.739 -0.177 RESID 16 (D): N 124.551 124.551 124.137 0.414 RESID 16 (D): HA 4.135 4.135 4.583 -0.448 RESID 16 (D): CA 55.902 55.902 54.660 1.242 RESID 16 (D): CB 41.930 41.930 40.621 1.309 RESID 16 (D): H 8.618 8.618 8.398 0.220 RESID 17 (K): N 127.750 127.750 124.823 2.927 RESID 17 (K): HA 4.669 4.669 4.596 0.073 RESID 17 (K): CB 31.094 31.094 31.777 -0.683 RESID 17 (K): H 7.913 7.913 8.495 -0.582 RESID 18 (C): N 122.012 122.012 117.322 4.690 RESID 18 (C): HA 4.979 4.979 4.360 0.619 RESID 18 (C): CA 56.883 56.883 60.156 -3.273 RESID 18 (C): CB 39.062 39.062 27.407 11.655 RESID 18 (C): H 9.343 9.343 7.575 1.768 RESID 19 (C): N 120.742 120.742 119.826 0.916 RESID 19 (C): HA 4.441 4.441 4.531 -0.090 RESID 19 (C): CA 54.765 54.765 57.736 -2.971 RESID 19 (C): CB 41.641 41.641 31.027 10.614 RESID 19 (C): H 9.347 9.347 8.384 0.963 RESID 20 (A): N 119.473 119.473 123.922 -4.449 RESID 20 (A): HA 4.116 4.116 3.947 0.169 RESID 20 (A): CA 54.527 54.527 53.275 1.252 RESID 20 (A): CB 18.907 18.907 17.853 1.054 RESID 20 (A): H 8.087 8.087 8.583 -0.496 RESID 21 (N): N 112.414 112.414 111.414 1.000 RESID 21 (N): HA 4.332 4.332 4.306 0.026 RESID 21 (N): CA 55.234 55.234 53.534 1.700 RESID 21 (N): CB 37.188 37.188 36.823 0.365 RESID 21 (N): H 8.660 8.660 8.467 0.193 RESID 22 (L): N 121.250 121.250 118.182 3.068 RESID 22 (L): HA 5.038 5.038 3.942 1.096 RESID 22 (L): CA 53.078 53.078 55.277 -2.199 RESID 22 (L): CB 45.118 45.118 42.615 2.503 RESID 22 (L): H 8.407 8.407 7.817 0.590 RESID 23 (V): N 116.883 116.883 117.671 -0.788 RESID 23 (V): HA 4.446 4.446 4.313 0.133 RESID 23 (V): CA 59.815 59.815 59.920 -0.106 RESID 23 (V): CB 35.547 35.547 35.386 0.161 RESID 23 (V): H 9.184 9.184 8.077 1.107 RESID 24 (C): N 126.988 126.988 127.699 -0.711 RESID 24 (C): HA 4.569 4.569 5.152 -0.583 RESID 24 (C): CA 55.881 55.881 57.153 -1.272 RESID 24 (C): CB 38.345 38.345 26.015 12.329 RESID 24 (C): H 9.743 9.743 8.670 1.073 RESID 25 (S): N 123.484 123.484 122.698 0.786 RESID 25 (S): HA 4.452 4.452 4.524 -0.072 RESID 25 (S): CA 57.812 57.812 58.943 -1.131 RESID 25 (S): CB 63.906 63.906 64.327 -0.421 RESID 25 (S): H 8.338 8.338 8.613 -0.275 RESID 26 (S): N 125.516 125.516 123.972 1.544 RESID 26 (S): HA 3.868 3.868 4.257 -0.389 RESID 26 (S): CA 64.609 64.609 60.759 3.850 RESID 26 (S): CB 62.477 62.477 63.004 -0.527 RESID 26 (S): H 8.983 8.983 8.914 0.069 RESID 27 (K): N 119.269 119.269 122.935 -3.666 RESID 27 (K): HA 4.040 4.040 4.239 -0.199 RESID 27 (K): CA 57.839 57.839 57.953 -0.114 RESID 27 (K): CB 33.203 33.203 32.585 0.618 RESID 27 (K): H 7.650 7.650 7.536 0.114 RESID 28 (H): N 112.008 112.008 116.618 -4.610 RESID 28 (H): HA 4.122 4.122 4.193 -0.071 RESID 28 (H): CA 55.436 55.436 56.745 -1.309 RESID 28 (H): CB 28.273 28.273 29.942 -1.669 RESID 28 (H): H 6.929 6.929 7.706 -0.777 RESID 29 (K): N 115.258 115.258 116.692 -1.434 RESID 29 (K): HA 3.838 3.838 4.189 -0.351 RESID 29 (K): CA 57.812 57.812 57.029 0.783 RESID 29 (K): CB 27.813 27.813 30.000 -2.187 RESID 29 (K): H 8.153 8.153 8.220 -0.067 RESID 30 (W): N 112.008 112.008 115.196 -3.188 RESID 30 (W): HA 5.802 5.802 5.283 0.519 RESID 30 (W): CA 54.328 54.328 53.840 0.488 RESID 30 (W): CB 31.118 31.118 30.262 0.857 RESID 30 (W): H 6.910 6.910 8.064 -1.154 RESID 31 (C): N 120.387 120.387 122.479 -2.092 RESID 31 (C): HA 4.983 4.983 5.015 -0.032 RESID 31 (C): CA 54.779 54.779 58.531 -3.752 RESID 31 (C): CB 39.558 39.558 24.943 14.615 RESID 31 (C): H 8.581 8.581 8.755 -0.174 RESID 32 (K): N 122.824 122.824 124.511 -1.687 RESID 32 (K): HA 4.480 4.480 3.837 0.643 RESID 32 (K): CA 53.776 53.776 53.215 0.562 RESID 32 (K): CB 34.141 34.141 33.716 0.425 RESID 32 (K): H 9.326 9.326 8.400 0.926 RESID 33 (G): N 106.828 106.828 106.023 0.805 RESID 33 (G): CA 45.854 45.854 44.315 1.539 RESID 33 (G): H 8.424 8.424 8.212 0.212 RESID 34 (K): N 122.367 122.367 124.423 -2.056 RESID 34 (K): HA 4.085 4.085 4.245 -0.160 RESID 34 (K): CA 57.811 57.811 55.194 2.617 RESID 34 (K): CB 33.471 33.471 32.565 0.906 RESID 34 (K): H 8.123 8.123 8.264 -0.141 N HA C CA CB H RESID 3 (D): -1.452 -0.254 ----- 0.685 -0.294 0.037 RESID 4 (C): -0.717 -0.389 ----- -2.014 13.261 -0.223 RESID 5 (L): 1.301 -0.295 ----- 1.032 -1.562 0.200 RESID 6 (G): 0.642 ----- ----- -0.774 ----- 0.041 RESID 7 (F): -1.045 -0.764 ----- 2.585 -1.021 -0.020 RESID 8 (W): 0.686 0.034 ----- 0.569 0.432 1.010 RESID 9 (S): 1.935 -0.264 ----- 2.694 0.490 0.573 RESID 10 (A): -1.918 0.444 ----- 0.291 -0.177 -0.064 RESID 11 (C): -1.239 -0.177 ----- -3.033 14.980 -0.086 RESID 12 (N): 0.043 -0.045 ----- -1.691 -0.702 0.706 RESID 13 (P): ----- -0.487 ----- -2.844 -0.380 ----- RESID 14 (K): -4.050 -0.163 ----- -0.267 -0.398 -0.547 RESID 15 (N): 1.337 -0.156 ----- 0.157 -1.305 -0.177 RESID 16 (D): 0.414 -0.448 ----- 1.242 1.309 0.220 RESID 17 (K): 2.927 0.073 ----- ----- -0.683 -0.582 RESID 18 (C): 4.690 0.619 ----- -3.273 11.655 1.768 RESID 19 (C): 0.916 -0.090 ----- -2.971 10.614 0.963 RESID 20 (A): -4.449 0.169 ----- 1.252 1.054 -0.496 RESID 21 (N): 1.000 0.026 ----- 1.700 0.365 0.193 RESID 22 (L): 3.068 1.096 ----- -2.199 2.503 0.590 RESID 23 (V): -0.788 0.133 ----- -0.106 0.161 1.107 RESID 24 (C): -0.711 -0.583 ----- -1.272 12.329 1.073 RESID 25 (S): 0.786 -0.072 ----- -1.131 -0.421 -0.275 RESID 26 (S): 1.544 -0.389 ----- 3.850 -0.527 0.069 RESID 27 (K): -3.666 -0.199 ----- -0.114 0.618 0.114 RESID 28 (H): -4.610 -0.071 ----- -1.309 -1.669 -0.777 RESID 29 (K): -1.434 -0.351 ----- 0.783 -2.187 -0.067 RESID 30 (W): -3.188 0.519 ----- 0.488 0.857 -1.154 RESID 31 (C): -2.092 -0.032 ----- -3.752 14.615 -0.174 RESID 32 (K): -1.687 0.643 ----- 0.562 0.425 0.926 RESID 33 (G): 0.805 ----- ----- 1.539 ----- 0.212 RESID 34 (K): -2.056 -0.160 ----- 2.617 0.906 -0.141 DATA CS_STAT_INFO N RMS: 2.234 ppm Count: 32 Average Difference: 0.442 +/- 2.225 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 35 Average Difference: 0.046 +/- 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: 1.898 ppm Count: 32 Average Difference: 0.132 +/- 1.924 ppm DATA CS_STAT_INFO CB RMS: 5.794 ppm Count: 31 Average Difference: -2.417 +/- 5.353 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 32 Average Difference: -0.169 +/- 0.621 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 118.446 0.316 RESID 2 (N): HA 4.819 4.819 4.902 -0.083 RESID 2 (N): CA 53.210 53.210 52.177 1.033 RESID 2 (N): CB 39.095 39.095 40.364 -1.269 RESID 2 (N): H 8.792 8.792 8.108 0.684 RESID 3 (D): N 120.996 120.996 121.721 -0.725 RESID 3 (D): HA 4.650 4.650 5.019 -0.369 RESID 3 (D): CA 54.095 54.095 53.744 0.351 RESID 3 (D): CB 40.891 40.891 40.983 -0.091 RESID 3 (D): H 8.549 8.549 8.550 -0.001 RESID 4 (C): N 115.969 115.969 116.072 -0.103 RESID 4 (C): HA 4.881 4.881 5.225 -0.344 RESID 4 (C): CA 54.434 54.434 56.999 -2.565 RESID 4 (C): CB 43.435 43.435 30.215 13.220 RESID 4 (C): H 8.054 8.054 8.374 -0.320 RESID 5 (L): N 121.566 121.566 120.347 1.219 RESID 5 (L): HA 4.431 4.431 4.727 -0.296 RESID 5 (L): CA 54.531 54.531 53.545 0.986 RESID 5 (L): CB 43.281 43.281 44.819 -1.538 RESID 5 (L): H 8.540 8.540 8.352 0.188 RESID 6 (G): N 108.453 108.453 107.780 0.673 RESID 6 (G): CA 43.281 43.281 44.066 -0.785 RESID 6 (G): H 8.235 8.235 8.192 0.043 RESID 7 (F): N 118.965 118.965 120.010 -1.045 RESID 7 (F): HA 3.408 3.408 4.164 -0.756 RESID 7 (F): CA 60.606 60.606 58.014 2.592 RESID 7 (F): CB 39.531 39.531 40.537 -1.006 RESID 7 (F): H 8.202 8.202 8.209 -0.007 RESID 8 (W): N 120.031 120.031 120.242 -0.211 RESID 8 (W): HA 3.839 3.839 3.819 0.020 RESID 8 (W): CA 58.047 58.047 57.286 0.761 RESID 8 (W): CB 27.800 27.800 27.401 0.398 RESID 8 (W): H 9.067 9.067 7.971 1.096 RESID 9 (S): N 117.187 117.187 115.675 1.512 RESID 9 (S): HA 4.445 4.445 4.726 -0.281 RESID 9 (S): CA 59.703 59.703 57.326 2.377 RESID 9 (S): CB 64.804 64.804 64.239 0.565 RESID 9 (S): H 8.165 8.165 7.591 0.574 RESID 10 (A): N 127.547 127.547 129.716 -2.169 RESID 10 (A): HA 4.914 4.914 4.469 0.445 RESID 10 (A): CA 53.122 53.122 52.916 0.206 RESID 10 (A): CB 18.895 18.895 19.004 -0.109 RESID 10 (A): H 8.713 8.713 8.841 -0.128 RESID 11 (C): N 116.934 116.934 118.720 -1.786 RESID 11 (C): HA 4.799 4.799 4.663 0.136 RESID 11 (C): CA 54.064 54.064 56.858 -2.793 RESID 11 (C): CB 45.772 45.772 30.554 15.218 RESID 11 (C): H 8.200 8.200 8.079 0.121 RESID 12 (N): N 119.371 119.371 118.436 0.935 RESID 12 (N): HA 5.125 5.125 5.172 -0.047 RESID 12 (N): CA 48.437 48.437 50.398 -1.961 RESID 12 (N): CB 40.234 40.234 41.186 -0.952 RESID 12 (N): H 9.125 9.125 8.251 0.874 RESID 13 (P): HA 3.977 3.977 4.466 -0.489 RESID 13 (P): CA 61.328 61.328 64.175 -2.847 RESID 13 (P): CB 32.031 32.031 32.415 -0.384 RESID 14 (K): N 113.430 113.430 117.271 -3.841 RESID 14 (K): HA 4.228 4.228 4.402 -0.174 RESID 14 (K): CA 56.365 56.365 56.647 -0.282 RESID 14 (K): CB 32.266 32.266 32.713 -0.447 RESID 14 (K): H 7.648 7.648 8.187 -0.539 RESID 15 (N): N 119.066 119.066 117.978 1.088 RESID 15 (N): HA 4.642 4.642 4.782 -0.140 RESID 15 (N): CA 52.629 52.629 52.612 0.017 RESID 15 (N): CB 37.891 37.891 39.359 -1.468 RESID 15 (N): H 7.562 7.562 7.784 -0.222 RESID 16 (D): N 124.551 124.551 123.940 0.611 RESID 16 (D): HA 4.135 4.135 4.604 -0.469 RESID 16 (D): CA 55.902 55.902 54.647 1.256 RESID 16 (D): CB 41.930 41.930 40.463 1.467 RESID 16 (D): H 8.618 8.618 8.399 0.219 RESID 17 (K): N 127.750 127.750 124.455 3.295 RESID 17 (K): HA 4.669 4.669 4.565 0.104 RESID 17 (K): CB 31.094 31.094 32.173 -1.079 RESID 17 (K): H 7.913 7.913 8.471 -0.558 RESID 18 (C): N 122.012 122.012 117.292 4.720 RESID 18 (C): HA 4.979 4.979 4.354 0.625 RESID 18 (C): CA 56.883 56.883 60.109 -3.227 RESID 18 (C): CB 39.062 39.062 27.272 11.790 RESID 18 (C): H 9.343 9.343 7.560 1.783 RESID 19 (C): N 120.742 120.742 119.790 0.952 RESID 19 (C): HA 4.441 4.441 4.530 -0.089 RESID 19 (C): CA 54.765 54.765 57.727 -2.962 RESID 19 (C): CB 41.641 41.641 31.065 10.576 RESID 19 (C): H 9.347 9.347 8.359 0.988 RESID 20 (A): N 119.473 119.473 123.937 -4.464 RESID 20 (A): HA 4.116 4.116 3.946 0.170 RESID 20 (A): CA 54.527 54.527 53.281 1.246 RESID 20 (A): CB 18.907 18.907 17.858 1.049 RESID 20 (A): H 8.087 8.087 8.580 -0.493 RESID 21 (N): N 112.414 112.414 111.441 0.973 RESID 21 (N): HA 4.332 4.332 4.308 0.024 RESID 21 (N): CA 55.234 55.234 53.523 1.711 RESID 21 (N): CB 37.188 37.188 36.814 0.374 RESID 21 (N): H 8.660 8.660 8.464 0.196 RESID 22 (L): N 121.250 121.250 118.210 3.040 RESID 22 (L): HA 5.038 5.038 3.934 1.104 RESID 22 (L): CA 53.078 53.078 55.342 -2.264 RESID 22 (L): CB 45.118 45.118 42.717 2.401 RESID 22 (L): H 8.407 8.407 7.748 0.659 RESID 23 (V): N 116.883 116.883 116.541 0.342 RESID 23 (V): HA 4.446 4.446 4.344 0.102 RESID 23 (V): CA 59.815 59.815 59.919 -0.104 RESID 23 (V): CB 35.547 35.547 35.443 0.104 RESID 23 (V): H 9.184 9.184 8.044 1.140 RESID 24 (C): N 126.988 126.988 127.693 -0.705 RESID 24 (C): HA 4.569 4.569 5.235 -0.666 RESID 24 (C): CA 55.881 55.881 57.105 -1.224 RESID 24 (C): CB 38.345 38.345 25.881 12.464 RESID 24 (C): H 9.743 9.743 8.697 1.046 RESID 25 (S): N 123.484 123.484 122.565 0.919 RESID 25 (S): HA 4.452 4.452 4.507 -0.055 RESID 25 (S): CA 57.812 57.812 59.047 -1.235 RESID 25 (S): CB 63.906 63.906 64.621 -0.715 RESID 25 (S): H 8.338 8.338 8.554 -0.216 RESID 26 (S): N 125.516 125.516 124.051 1.465 RESID 26 (S): HA 3.868 3.868 4.381 -0.513 RESID 26 (S): CA 64.609 64.609 60.328 4.281 RESID 26 (S): CB 62.477 62.477 63.153 -0.676 RESID 26 (S): H 8.983 8.983 8.933 0.050 RESID 27 (K): N 119.269 119.269 121.029 -1.760 RESID 27 (K): HA 4.040 4.040 4.245 -0.205 RESID 27 (K): CA 57.839 57.839 57.765 0.074 RESID 27 (K): CB 33.203 33.203 32.904 0.299 RESID 27 (K): H 7.650 7.650 7.576 0.074 RESID 28 (H): N 112.008 112.008 115.965 -3.957 RESID 28 (H): HA 4.122 4.122 4.283 -0.161 RESID 28 (H): CA 55.436 55.436 56.731 -1.295 RESID 28 (H): CB 28.273 28.273 29.910 -1.637 RESID 28 (H): H 6.929 6.929 7.651 -0.722 RESID 29 (K): N 115.258 115.258 116.765 -1.507 RESID 29 (K): HA 3.838 3.838 4.166 -0.328 RESID 29 (K): CA 57.812 57.812 57.146 0.666 RESID 29 (K): CB 27.813 27.813 30.023 -2.210 RESID 29 (K): H 8.153 8.153 8.234 -0.081 RESID 30 (W): N 112.008 112.008 115.224 -3.216 RESID 30 (W): HA 5.802 5.802 5.299 0.503 RESID 30 (W): CA 54.328 54.328 53.829 0.499 RESID 30 (W): CB 31.118 31.118 30.273 0.845 RESID 30 (W): H 6.910 6.910 8.062 -1.152 RESID 31 (C): N 120.387 120.387 122.469 -2.082 RESID 31 (C): HA 4.983 4.983 5.016 -0.033 RESID 31 (C): CA 54.779 54.779 58.516 -3.736 RESID 31 (C): CB 39.558 39.558 24.941 14.617 RESID 31 (C): H 8.581 8.581 8.755 -0.174 RESID 32 (K): N 122.824 122.824 124.507 -1.683 RESID 32 (K): HA 4.480 4.480 3.825 0.655 RESID 32 (K): CA 53.776 53.776 53.210 0.566 RESID 32 (K): CB 34.141 34.141 33.705 0.436 RESID 32 (K): H 9.326 9.326 8.396 0.930 RESID 33 (G): N 106.828 106.828 105.958 0.870 RESID 33 (G): CA 45.854 45.854 43.956 1.898 RESID 33 (G): H 8.424 8.424 8.204 0.220 RESID 34 (K): N 122.367 122.367 124.687 -2.320 RESID 34 (K): HA 4.085 4.085 4.222 -0.137 RESID 34 (K): CA 57.811 57.811 56.520 1.291 RESID 34 (K): CB 33.471 33.471 32.884 0.587 RESID 34 (K): H 8.123 8.123 8.402 -0.279 N HA C CA CB H RESID 3 (D): -0.725 -0.369 ----- 0.351 -0.091 -0.001 RESID 4 (C): -0.103 -0.344 ----- -2.565 13.220 -0.320 RESID 5 (L): 1.219 -0.296 ----- 0.986 -1.538 0.188 RESID 6 (G): 0.673 ----- ----- -0.785 ----- 0.043 RESID 7 (F): -1.045 -0.756 ----- 2.592 -1.006 -0.007 RESID 8 (W): -0.211 0.020 ----- 0.761 0.398 1.096 RESID 9 (S): 1.512 -0.281 ----- 2.377 0.565 0.574 RESID 10 (A): -2.169 0.445 ----- 0.206 -0.109 -0.128 RESID 11 (C): -1.786 0.136 ----- -2.793 15.218 0.121 RESID 12 (N): 0.935 -0.047 ----- -1.961 -0.952 0.874 RESID 13 (P): ----- -0.489 ----- -2.847 -0.384 ----- RESID 14 (K): -3.841 -0.174 ----- -0.282 -0.447 -0.539 RESID 15 (N): 1.088 -0.140 ----- 0.017 -1.468 -0.222 RESID 16 (D): 0.611 -0.469 ----- 1.256 1.467 0.219 RESID 17 (K): 3.295 0.104 ----- ----- -1.079 -0.558 RESID 18 (C): 4.720 0.625 ----- -3.227 11.790 1.783 RESID 19 (C): 0.952 -0.089 ----- -2.962 10.576 0.988 RESID 20 (A): -4.464 0.170 ----- 1.246 1.049 -0.493 RESID 21 (N): 0.973 0.024 ----- 1.711 0.374 0.196 RESID 22 (L): 3.040 1.104 ----- -2.264 2.401 0.659 RESID 23 (V): 0.342 0.102 ----- -0.104 0.104 1.140 RESID 24 (C): -0.705 -0.666 ----- -1.224 12.464 1.046 RESID 25 (S): 0.919 -0.055 ----- -1.235 -0.715 -0.216 RESID 26 (S): 1.465 -0.513 ----- 4.281 -0.676 0.050 RESID 27 (K): -1.760 -0.205 ----- 0.074 0.299 0.074 RESID 28 (H): -3.957 -0.161 ----- -1.295 -1.637 -0.722 RESID 29 (K): -1.507 -0.328 ----- 0.666 -2.210 -0.081 RESID 30 (W): -3.216 0.503 ----- 0.499 0.845 -1.152 RESID 31 (C): -2.082 -0.033 ----- -3.736 14.617 -0.174 RESID 32 (K): -1.683 0.655 ----- 0.566 0.436 0.930 RESID 33 (G): 0.870 ----- ----- 1.898 ----- 0.220 RESID 34 (K): -2.320 -0.137 ----- 1.291 0.587 -0.279 DATA CS_STAT_INFO N RMS: 2.118 ppm Count: 32 Average Difference: 0.270 +/- 2.134 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 35 Average Difference: 0.054 +/- 0.381 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: 1.903 ppm Count: 32 Average Difference: 0.171 +/- 1.925 ppm DATA CS_STAT_INFO CB RMS: 5.835 ppm Count: 31 Average Difference: -2.349 +/- 5.429 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 32 Average Difference: -0.187 +/- 0.640 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.762 118.762 119.445 -0.683 RESID 2 (N): HA 4.819 4.819 4.901 -0.082 RESID 2 (N): CA 53.210 53.210 52.530 0.680 RESID 2 (N): CB 39.095 39.095 40.042 -0.947 RESID 2 (N): H 8.792 8.792 8.122 0.670 RESID 3 (D): N 120.996 120.996 122.180 -1.184 RESID 3 (D): HA 4.650 4.650 4.810 -0.160 RESID 3 (D): CA 54.095 54.095 53.619 0.476 RESID 3 (D): CB 40.891 40.891 41.383 -0.492 RESID 3 (D): H 8.549 8.549 8.467 0.082 RESID 4 (C): N 115.969 115.969 117.019 -1.050 RESID 4 (C): HA 4.881 4.881 5.325 -0.444 RESID 4 (C): CA 54.434 54.434 55.984 -1.550 RESID 4 (C): CB 43.435 43.435 30.464 12.971 RESID 4 (C): H 8.054 8.054 8.327 -0.273 RESID 5 (L): N 121.566 121.566 120.187 1.379 RESID 5 (L): HA 4.431 4.431 4.724 -0.293 RESID 5 (L): CA 54.531 54.531 53.498 1.033 RESID 5 (L): CB 43.281 43.281 44.893 -1.612 RESID 5 (L): H 8.540 8.540 8.316 0.224 RESID 6 (G): N 108.453 108.453 107.960 0.493 RESID 6 (G): CA 43.281 43.281 44.123 -0.842 RESID 6 (G): H 8.235 8.235 8.219 0.016 RESID 7 (F): N 118.965 118.965 120.006 -1.041 RESID 7 (F): HA 3.408 3.408 4.167 -0.759 RESID 7 (F): CA 60.606 60.606 57.998 2.608 RESID 7 (F): CB 39.531 39.531 40.553 -1.022 RESID 7 (F): H 8.202 8.202 8.204 -0.002 RESID 8 (W): N 120.031 120.031 120.326 -0.295 RESID 8 (W): HA 3.839 3.839 3.811 0.028 RESID 8 (W): CA 58.047 58.047 57.236 0.811 RESID 8 (W): CB 27.800 27.800 27.489 0.311 RESID 8 (W): H 9.067 9.067 7.974 1.093 RESID 9 (S): N 117.187 117.187 115.682 1.505 RESID 9 (S): HA 4.445 4.445 4.735 -0.290 RESID 9 (S): CA 59.703 59.703 57.037 2.666 RESID 9 (S): CB 64.804 64.804 64.094 0.710 RESID 9 (S): H 8.165 8.165 7.568 0.597 RESID 10 (A): N 127.547 127.547 129.771 -2.224 RESID 10 (A): HA 4.914 4.914 4.469 0.445 RESID 10 (A): CA 53.122 53.122 52.941 0.181 RESID 10 (A): CB 18.895 18.895 18.997 -0.102 RESID 10 (A): H 8.713 8.713 8.840 -0.127 RESID 11 (C): N 116.934 116.934 118.016 -1.082 RESID 11 (C): HA 4.799 4.799 4.641 0.158 RESID 11 (C): CA 54.064 54.064 56.670 -2.607 RESID 11 (C): CB 45.772 45.772 30.599 15.173 RESID 11 (C): H 8.200 8.200 8.266 -0.066 RESID 12 (N): N 119.371 119.371 119.313 0.058 RESID 12 (N): HA 5.125 5.125 5.170 -0.045 RESID 12 (N): CA 48.437 48.437 50.133 -1.696 RESID 12 (N): CB 40.234 40.234 40.937 -0.703 RESID 12 (N): H 9.125 9.125 8.421 0.704 RESID 13 (P): HA 3.977 3.977 4.464 -0.487 RESID 13 (P): CA 61.328 61.328 64.183 -2.855 RESID 13 (P): CB 32.031 32.031 32.411 -0.380 RESID 14 (K): N 113.430 113.430 117.215 -3.785 RESID 14 (K): HA 4.228 4.228 4.410 -0.182 RESID 14 (K): CA 56.365 56.365 56.596 -0.231 RESID 14 (K): CB 32.266 32.266 32.730 -0.464 RESID 14 (K): H 7.648 7.648 8.177 -0.529 RESID 15 (N): N 119.066 119.066 117.991 1.075 RESID 15 (N): HA 4.642 4.642 4.781 -0.139 RESID 15 (N): CA 52.629 52.629 52.639 -0.010 RESID 15 (N): CB 37.891 37.891 39.364 -1.473 RESID 15 (N): H 7.562 7.562 7.781 -0.219 RESID 16 (D): N 124.551 124.551 123.962 0.589 RESID 16 (D): HA 4.135 4.135 4.593 -0.458 RESID 16 (D): CA 55.902 55.902 54.717 1.185 RESID 16 (D): CB 41.930 41.930 40.519 1.411 RESID 16 (D): H 8.618 8.618 8.392 0.226 RESID 17 (K): N 127.750 127.750 124.785 2.965 RESID 17 (K): HA 4.669 4.669 4.578 0.091 RESID 17 (K): CB 31.094 31.094 32.161 -1.067 RESID 17 (K): H 7.913 7.913 8.490 -0.577 RESID 18 (C): N 122.012 122.012 117.225 4.787 RESID 18 (C): HA 4.979 4.979 4.351 0.628 RESID 18 (C): CA 56.883 56.883 60.130 -3.248 RESID 18 (C): CB 39.062 39.062 27.335 11.727 RESID 18 (C): H 9.343 9.343 7.552 1.791 RESID 19 (C): N 120.742 120.742 119.838 0.904 RESID 19 (C): HA 4.441 4.441 4.530 -0.089 RESID 19 (C): CA 54.765 54.765 57.731 -2.966 RESID 19 (C): CB 41.641 41.641 31.024 10.617 RESID 19 (C): H 9.347 9.347 8.423 0.924 RESID 20 (A): N 119.473 119.473 123.936 -4.463 RESID 20 (A): HA 4.116 4.116 3.944 0.172 RESID 20 (A): CA 54.527 54.527 53.269 1.258 RESID 20 (A): CB 18.907 18.907 17.853 1.054 RESID 20 (A): H 8.087 8.087 8.582 -0.495 RESID 21 (N): N 112.414 112.414 111.474 0.940 RESID 21 (N): HA 4.332 4.332 4.305 0.027 RESID 21 (N): CA 55.234 55.234 53.544 1.690 RESID 21 (N): CB 37.188 37.188 36.846 0.342 RESID 21 (N): H 8.660 8.660 8.467 0.193 RESID 22 (L): N 121.250 121.250 118.074 3.176 RESID 22 (L): HA 5.038 5.038 3.914 1.124 RESID 22 (L): CA 53.078 53.078 55.384 -2.306 RESID 22 (L): CB 45.118 45.118 42.485 2.633 RESID 22 (L): H 8.407 8.407 7.762 0.645 RESID 23 (V): N 116.883 116.883 116.954 -0.071 RESID 23 (V): HA 4.446 4.446 4.316 0.130 RESID 23 (V): CA 59.815 59.815 60.124 -0.309 RESID 23 (V): CB 35.547 35.547 35.686 -0.139 RESID 23 (V): H 9.184 9.184 8.027 1.157 RESID 24 (C): N 126.988 126.988 128.188 -1.200 RESID 24 (C): HA 4.569 4.569 5.201 -0.632 RESID 24 (C): CA 55.881 55.881 57.212 -1.331 RESID 24 (C): CB 38.345 38.345 25.830 12.515 RESID 24 (C): H 9.743 9.743 8.661 1.082 RESID 25 (S): N 123.484 123.484 122.628 0.856 RESID 25 (S): HA 4.452 4.452 4.520 -0.068 RESID 25 (S): CA 57.812 57.812 59.055 -1.243 RESID 25 (S): CB 63.906 63.906 64.330 -0.424 RESID 25 (S): H 8.338 8.338 8.619 -0.281 RESID 26 (S): N 125.516 125.516 125.462 0.054 RESID 26 (S): HA 3.868 3.868 4.335 -0.467 RESID 26 (S): CA 64.609 64.609 60.246 4.363 RESID 26 (S): CB 62.477 62.477 63.061 -0.584 RESID 26 (S): H 8.983 8.983 8.881 0.102 RESID 27 (K): N 119.269 119.269 121.536 -2.267 RESID 27 (K): HA 4.040 4.040 4.302 -0.262 RESID 27 (K): CA 57.839 57.839 57.545 0.293 RESID 27 (K): CB 33.203 33.203 32.706 0.497 RESID 27 (K): H 7.650 7.650 7.575 0.075 RESID 28 (H): N 112.008 112.008 116.137 -4.129 RESID 28 (H): HA 4.122 4.122 4.210 -0.088 RESID 28 (H): CA 55.436 55.436 56.861 -1.425 RESID 28 (H): CB 28.273 28.273 30.176 -1.903 RESID 28 (H): H 6.929 6.929 7.828 -0.899 RESID 29 (K): N 115.258 115.258 116.751 -1.493 RESID 29 (K): HA 3.838 3.838 4.167 -0.329 RESID 29 (K): CA 57.812 57.812 57.132 0.680 RESID 29 (K): CB 27.813 27.813 30.040 -2.227 RESID 29 (K): H 8.153 8.153 8.232 -0.079 RESID 30 (W): N 112.008 112.008 115.215 -3.207 RESID 30 (W): HA 5.802 5.802 5.299 0.503 RESID 30 (W): CA 54.328 54.328 53.833 0.495 RESID 30 (W): CB 31.118 31.118 30.272 0.846 RESID 30 (W): H 6.910 6.910 8.063 -1.153 RESID 31 (C): N 120.387 120.387 122.475 -2.088 RESID 31 (C): HA 4.983 4.983 5.016 -0.033 RESID 31 (C): CA 54.779 54.779 58.525 -3.746 RESID 31 (C): CB 39.558 39.558 24.945 14.613 RESID 31 (C): H 8.581 8.581 8.755 -0.174 RESID 32 (K): N 122.824 122.824 124.502 -1.678 RESID 32 (K): HA 4.480 4.480 3.822 0.658 RESID 32 (K): CA 53.776 53.776 53.207 0.569 RESID 32 (K): CB 34.141 34.141 33.699 0.442 RESID 32 (K): H 9.326 9.326 8.396 0.930 RESID 33 (G): N 106.828 106.828 105.990 0.838 RESID 33 (G): CA 45.854 45.854 44.301 1.552 RESID 33 (G): H 8.424 8.424 8.192 0.232 RESID 34 (K): N 122.367 122.367 124.734 -2.367 RESID 34 (K): HA 4.085 4.085 4.247 -0.162 RESID 34 (K): CA 57.811 57.811 55.420 2.391 RESID 34 (K): CB 33.471 33.471 32.670 0.801 RESID 34 (K): H 8.123 8.123 8.262 -0.139 N HA C CA CB H RESID 3 (D): -1.184 -0.160 ----- 0.476 -0.492 0.082 RESID 4 (C): -1.050 -0.444 ----- -1.550 12.971 -0.273 RESID 5 (L): 1.379 -0.293 ----- 1.033 -1.612 0.224 RESID 6 (G): 0.493 ----- ----- -0.842 ----- 0.016 RESID 7 (F): -1.041 -0.759 ----- 2.608 -1.022 -0.002 RESID 8 (W): -0.295 0.028 ----- 0.811 0.311 1.093 RESID 9 (S): 1.505 -0.290 ----- 2.666 0.710 0.597 RESID 10 (A): -2.224 0.445 ----- 0.181 -0.102 -0.127 RESID 11 (C): -1.082 0.158 ----- -2.607 15.173 -0.066 RESID 12 (N): 0.058 -0.045 ----- -1.696 -0.703 0.704 RESID 13 (P): ----- -0.487 ----- -2.855 -0.380 ----- RESID 14 (K): -3.785 -0.182 ----- -0.231 -0.464 -0.529 RESID 15 (N): 1.075 -0.139 ----- -0.010 -1.473 -0.219 RESID 16 (D): 0.589 -0.458 ----- 1.185 1.411 0.226 RESID 17 (K): 2.965 0.091 ----- ----- -1.067 -0.577 RESID 18 (C): 4.787 0.628 ----- -3.248 11.727 1.791 RESID 19 (C): 0.904 -0.089 ----- -2.966 10.617 0.924 RESID 20 (A): -4.463 0.172 ----- 1.258 1.054 -0.495 RESID 21 (N): 0.940 0.027 ----- 1.690 0.342 0.193 RESID 22 (L): 3.176 1.124 ----- -2.306 2.633 0.645 RESID 23 (V): -0.071 0.130 ----- -0.309 -0.139 1.157 RESID 24 (C): -1.200 -0.632 ----- -1.331 12.515 1.082 RESID 25 (S): 0.856 -0.068 ----- -1.243 -0.424 -0.281 RESID 26 (S): 0.054 -0.467 ----- 4.363 -0.584 0.102 RESID 27 (K): -2.267 -0.262 ----- 0.293 0.497 0.075 RESID 28 (H): -4.129 -0.088 ----- -1.425 -1.903 -0.899 RESID 29 (K): -1.493 -0.329 ----- 0.680 -2.227 -0.079 RESID 30 (W): -3.207 0.503 ----- 0.495 0.846 -1.153 RESID 31 (C): -2.088 -0.033 ----- -3.746 14.613 -0.174 RESID 32 (K): -1.678 0.658 ----- 0.569 0.442 0.930 RESID 33 (G): 0.838 ----- ----- 1.552 ----- 0.232 RESID 34 (K): -2.367 -0.162 ----- 2.391 0.801 -0.139 DATA CS_STAT_INFO N RMS: 2.123 ppm Count: 32 Average Difference: 0.459 +/- 2.106 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 35 Average Difference: 0.042 +/- 0.381 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: 1.901 ppm Count: 32 Average Difference: 0.107 +/- 1.928 ppm DATA CS_STAT_INFO CB RMS: 5.819 ppm Count: 31 Average Difference: -2.359 +/- 5.407 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 32 Average Difference: -0.179 +/- 0.643 ppm