For BMRB entry 18191: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 121.156 -10.422 RESID 2 (K): C 176.984 176.984 176.073 0.911 RESID 2 (K): CA 56.647 56.647 57.469 -0.822 RESID 2 (K): CB 31.503 31.503 33.540 -2.037 RESID 2 (K): H 7.226 7.226 9.376 -2.150 RESID 3 (Q): N 122.422 122.422 118.501 3.921 RESID 3 (Q): HA 4.312 4.312 4.361 -0.049 RESID 3 (Q): C 176.145 176.145 176.037 0.108 RESID 3 (Q): CA 56.209 56.209 56.190 0.019 RESID 3 (Q): CB 29.254 29.254 28.775 0.479 RESID 3 (Q): H 8.732 8.732 8.153 0.579 RESID 4 (Q): N 122.268 122.268 120.403 1.865 RESID 4 (Q): HA 4.304 4.304 4.304 -0.000 RESID 4 (Q): C 176.243 176.243 175.231 1.012 RESID 4 (Q): CA 56.126 56.126 55.297 0.829 RESID 4 (Q): CB 29.379 29.379 27.433 1.946 RESID 4 (Q): H 8.578 8.578 8.101 0.477 RESID 5 (E): N 123.075 123.075 125.613 -2.538 RESID 5 (E): HA 4.322 4.322 4.302 0.020 RESID 5 (E): C 176.781 176.781 176.631 0.150 RESID 5 (E): CA 56.832 56.832 56.352 0.480 RESID 5 (E): CB 30.385 30.385 30.575 -0.190 RESID 5 (E): H 8.617 8.617 8.287 0.330 RESID 6 (S): N 117.046 117.046 123.582 -6.536 RESID 6 (S): HA 4.461 4.461 4.478 -0.017 RESID 6 (S): C 174.711 174.711 174.146 0.565 RESID 6 (S): CA 58.583 58.583 58.524 0.059 RESID 6 (S): CB 63.690 63.690 62.869 0.821 RESID 6 (S): H 8.503 8.503 8.769 -0.266 RESID 7 (S): N 117.960 117.960 119.020 -1.060 RESID 7 (S): HA 4.471 4.471 4.337 0.134 RESID 7 (S): C 174.236 174.236 173.757 0.479 RESID 7 (S): CA 58.431 58.431 59.626 -1.195 RESID 7 (S): CB 63.835 63.835 63.990 -0.155 RESID 7 (S): H 8.425 8.425 7.979 0.446 RESID 8 (Q): N 121.998 121.998 118.601 3.397 RESID 8 (Q): HA 4.306 4.306 3.836 0.470 RESID 8 (Q): C 175.259 175.259 173.802 1.457 RESID 8 (Q): CA 56.138 56.138 55.817 0.321 RESID 8 (Q): CB 29.547 29.547 28.779 0.768 RESID 8 (Q): H 8.348 8.348 8.075 0.273 RESID 9 (Y): N 121.036 121.036 124.672 -3.636 RESID 9 (Y): HA 4.867 4.867 5.020 -0.153 RESID 9 (Y): C 174.903 174.903 176.729 -1.826 RESID 9 (Y): CA 57.382 57.382 57.280 0.102 RESID 9 (Y): CB 41.064 41.064 38.718 2.346 RESID 9 (Y): H 8.488 8.488 8.237 0.251 RESID 10 (I): N 123.035 123.035 118.495 4.540 RESID 10 (I): HA 4.324 4.324 4.740 -0.416 RESID 10 (I): C 174.394 174.394 174.511 -0.117 RESID 10 (I): CA 59.411 59.411 58.838 0.573 RESID 10 (I): CB 41.004 41.004 42.267 -1.263 RESID 10 (I): H 9.343 9.343 9.131 0.212 RESID 11 (H): N 125.687 125.687 122.700 2.987 RESID 11 (H): HA 4.816 4.816 4.738 0.078 RESID 11 (H): C 174.031 174.031 174.765 -0.734 RESID 11 (H): CA 55.856 55.856 56.842 -0.986 RESID 11 (H): CB 29.193 29.193 29.005 0.188 RESID 11 (H): H 8.818 8.818 8.463 0.355 RESID 12 (C): N 131.335 131.335 128.186 3.149 RESID 12 (C): HA 4.364 4.364 4.502 -0.138 RESID 12 (C): C 176.907 176.907 175.353 1.554 RESID 12 (C): CA 59.018 59.018 58.439 0.579 RESID 12 (C): CB 30.032 30.032 29.320 0.712 RESID 12 (C): H 8.843 8.843 8.834 0.009 RESID 13 (E): N 128.978 128.978 126.003 2.975 RESID 13 (E): HA 4.095 4.095 4.317 -0.222 RESID 13 (E): C 177.030 177.030 176.197 0.833 RESID 13 (E): CA 57.947 57.947 57.395 0.552 RESID 13 (E): CB 29.812 29.812 29.206 0.607 RESID 13 (E): H 9.025 9.025 8.801 0.224 RESID 14 (N): N 120.688 120.688 118.351 2.337 RESID 14 (N): HA 4.640 4.640 4.774 -0.134 RESID 14 (N): C 175.730 175.730 175.531 0.199 RESID 14 (N): CA 56.109 56.109 55.700 0.409 RESID 14 (N): CB 39.765 39.765 40.695 -0.930 RESID 14 (N): H 9.023 9.023 7.909 1.114 RESID 15 (C): N 115.137 115.137 113.511 1.626 RESID 15 (C): HA 4.946 4.946 4.719 0.227 RESID 15 (C): C 176.727 176.727 175.346 1.381 RESID 15 (C): CA 57.767 57.767 56.971 0.796 RESID 15 (C): CB 32.823 32.823 28.733 4.090 RESID 15 (C): H 7.938 7.938 7.478 0.460 RESID 16 (G): N 114.177 114.177 110.741 3.436 RESID 16 (G): C 173.485 173.485 173.666 -0.181 RESID 16 (G): CA 46.430 46.430 45.580 0.850 RESID 16 (G): H 8.075 8.075 8.011 0.064 RESID 17 (R): N 120.954 120.954 119.184 1.770 RESID 17 (R): HA 4.369 4.369 4.514 -0.145 RESID 17 (R): C 174.697 174.697 174.460 0.237 RESID 17 (R): CA 55.566 55.566 53.620 1.946 RESID 17 (R): CB 31.861 31.861 33.414 -1.553 RESID 17 (R): H 8.062 8.062 7.454 0.608 RESID 18 (D): N 120.404 120.404 126.183 -5.779 RESID 18 (D): HA 5.099 5.099 4.902 0.197 RESID 18 (D): C 175.927 175.927 175.592 0.335 RESID 18 (D): CA 54.143 54.143 55.388 -1.245 RESID 18 (D): CB 41.350 41.350 40.367 0.983 RESID 18 (D): H 8.356 8.356 8.683 -0.327 RESID 19 (V): N 124.661 124.661 126.162 -1.501 RESID 19 (V): HA 4.204 4.204 4.410 -0.206 RESID 19 (V): C 175.123 175.123 175.202 -0.079 RESID 19 (V): CA 60.382 60.382 60.110 0.272 RESID 19 (V): CB 31.516 31.516 36.095 -4.579 RESID 19 (V): H 9.129 9.129 8.796 0.333 RESID 20 (S): N 122.596 122.596 120.033 2.563 RESID 20 (S): HA 3.983 3.983 4.531 -0.548 RESID 20 (S): C 176.940 176.940 175.739 1.201 RESID 20 (S): CA 59.360 59.360 59.400 -0.040 RESID 20 (S): CB 63.420 63.420 62.957 0.463 RESID 20 (S): H 8.898 8.898 8.804 0.094 RESID 21 (A): N 128.126 128.126 131.450 -3.324 RESID 21 (A): HA 3.850 3.850 4.049 -0.199 RESID 21 (A): C 179.819 179.819 179.368 0.451 RESID 21 (A): CA 56.077 56.077 55.049 1.028 RESID 21 (A): CB 18.308 18.308 18.557 -0.249 RESID 21 (A): H 8.686 8.686 9.296 -0.610 RESID 22 (N): N 113.584 113.584 116.696 -3.112 RESID 22 (N): HA 4.558 4.558 4.616 -0.058 RESID 22 (N): C 175.865 175.865 176.022 -0.157 RESID 22 (N): CA 54.690 54.690 54.351 0.339 RESID 22 (N): CB 37.302 37.302 38.765 -1.463 RESID 22 (N): H 8.473 8.473 7.962 0.511 RESID 23 (R): N 118.561 118.561 117.160 1.401 RESID 23 (R): HA 4.755 4.755 4.555 0.200 RESID 23 (R): C 176.766 176.766 176.060 0.706 RESID 23 (R): CA 54.877 54.877 55.354 -0.477 RESID 23 (R): CB 30.697 30.697 31.430 -0.734 RESID 23 (R): H 7.861 7.861 7.852 0.009 RESID 24 (L): N 123.208 123.208 122.329 0.879 RESID 24 (L): HA 3.992 3.992 4.193 -0.201 RESID 24 (L): C 177.439 177.439 177.996 -0.557 RESID 24 (L): CA 58.645 58.645 57.673 0.972 RESID 24 (L): CB 42.396 42.396 41.511 0.885 RESID 24 (L): H 7.303 7.303 7.424 -0.121 RESID 25 (A): N 121.192 121.192 121.920 -0.728 RESID 25 (A): HA 4.057 4.057 4.034 0.023 RESID 25 (A): C 181.067 181.067 179.231 1.836 RESID 25 (A): CA 56.071 56.071 55.462 0.609 RESID 25 (A): CB 17.307 17.307 17.861 -0.554 RESID 25 (A): H 8.830 8.830 8.496 0.334 RESID 26 (A): N 120.783 120.783 120.991 -0.208 RESID 26 (A): HA 4.143 4.143 4.134 0.009 RESID 26 (A): C 180.834 180.834 179.576 1.258 RESID 26 (A): CA 54.660 54.660 54.982 -0.322 RESID 26 (A): CB 18.136 18.136 17.912 0.224 RESID 26 (A): H 8.277 8.277 8.370 -0.092 RESID 27 (H): N 118.675 118.675 119.356 -0.681 RESID 27 (H): HA 4.204 4.204 4.279 -0.075 RESID 27 (H): C 177.857 177.857 177.571 0.286 RESID 27 (H): CA 60.382 60.382 59.757 0.625 RESID 27 (H): CB 28.752 28.752 29.981 -1.229 RESID 27 (H): H 8.395 8.395 8.355 0.040 RESID 28 (L): N 119.169 119.169 120.058 -0.889 RESID 28 (L): HA 3.974 3.974 3.918 0.056 RESID 28 (L): C 178.536 178.536 179.235 -0.699 RESID 28 (L): CA 57.828 57.828 57.813 0.015 RESID 28 (L): CB 41.805 41.805 40.552 1.253 RESID 28 (L): H 9.074 9.074 8.533 0.541 RESID 29 (Q): N 115.830 115.830 119.159 -3.329 RESID 29 (Q): HA 3.992 3.992 3.942 0.050 RESID 29 (Q): C 177.830 177.830 178.498 -0.668 RESID 29 (Q): CA 58.645 58.645 59.168 -0.523 RESID 29 (Q): CB 28.577 28.577 28.035 0.542 RESID 29 (Q): H 7.415 7.415 8.161 -0.746 RESID 30 (R): N 115.848 115.848 120.072 -4.224 RESID 30 (R): HA 4.261 4.261 4.126 0.135 RESID 30 (R): C 176.758 176.758 178.548 -1.790 RESID 30 (R): CA 57.052 57.052 58.407 -1.355 RESID 30 (R): CB 31.269 31.269 29.734 1.535 RESID 30 (R): H 7.012 7.012 7.764 -0.752 RESID 31 (C): N 124.554 124.554 119.736 4.818 RESID 31 (C): HA 3.851 3.851 4.145 -0.294 RESID 31 (C): C 176.727 176.727 176.970 -0.243 RESID 31 (C): CA 62.250 62.250 62.861 -0.611 RESID 31 (C): CB 29.465 29.465 25.855 3.610 RESID 31 (C): H 8.560 8.560 8.396 0.164 RESID 32 (L): N 118.200 118.200 120.115 -1.915 RESID 32 (L): HA 4.242 4.242 4.149 0.093 RESID 32 (L): C 178.436 178.436 178.186 0.250 RESID 32 (L): CA 55.601 55.601 57.608 -2.007 RESID 32 (L): CB 41.807 41.807 41.151 0.656 RESID 32 (L): H 8.062 8.062 8.538 -0.476 RESID 33 (S): N 114.569 114.569 113.392 1.177 RESID 33 (S): HA 4.342 4.342 4.194 0.148 RESID 33 (S): C 175.194 175.194 177.043 -1.849 RESID 33 (S): CA 59.105 59.105 60.785 -1.679 RESID 33 (S): CB 63.650 63.650 63.462 0.188 RESID 33 (S): H 7.729 7.729 7.924 -0.195 RESID 34 (R): N 122.654 122.654 119.495 3.159 RESID 34 (R): HA 4.329 4.329 4.254 0.075 RESID 34 (R): C 177.113 177.113 178.851 -1.738 RESID 34 (R): CA 56.723 56.723 57.792 -1.069 RESID 34 (R): CB 30.511 30.511 30.826 -0.315 RESID 34 (R): H 8.169 8.169 8.104 0.065 RESID 35 (G): N 109.282 109.282 108.108 1.174 RESID 35 (G): C 173.740 173.740 172.966 0.774 RESID 35 (G): CA 45.191 45.191 44.313 0.878 RESID 35 (G): H 8.276 8.276 8.306 -0.030 RESID 36 (A): N 124.053 124.053 124.384 -0.331 RESID 36 (A): HA 4.339 4.339 4.355 -0.016 RESID 36 (A): C 177.828 177.828 176.746 1.082 RESID 36 (A): CA 52.477 52.477 51.843 0.634 RESID 36 (A): CB 19.444 19.444 18.372 1.072 RESID 36 (A): H 8.212 8.212 7.453 0.759 RESID 37 (R): N 121.278 121.278 123.424 -2.146 RESID 37 (R): HA 4.326 4.326 4.423 -0.097 RESID 37 (R): C 175.564 175.564 176.292 -0.728 RESID 37 (R): CA 56.138 56.138 56.039 0.099 RESID 37 (R): CB 30.744 30.744 31.099 -0.355 RESID 37 (R): H 8.385 8.385 8.279 0.106 N HA C CA CB H RESID 3 (Q): 3.921 -0.049 0.108 0.019 0.479 0.579 RESID 4 (Q): 1.865 -0.000 1.012 0.829 1.946 0.477 RESID 5 (E): -2.538 0.020 0.150 0.480 -0.190 0.330 RESID 6 (S): -6.536 -0.017 0.565 0.059 0.821 -0.266 RESID 7 (S): -1.060 0.134 0.479 -1.195 -0.155 0.446 RESID 8 (Q): 3.397 0.470 1.457 0.321 0.768 0.273 RESID 9 (Y): -3.636 -0.153 -1.826 0.102 2.346 0.251 RESID 10 (I): 4.540 -0.416 -0.117 0.573 -1.263 0.212 RESID 11 (H): 2.987 0.078 -0.734 -0.986 0.188 0.355 RESID 12 (C): 3.149 -0.138 1.554 0.579 0.712 0.009 RESID 13 (E): 2.975 -0.222 0.833 0.552 0.607 0.224 RESID 14 (N): 2.337 -0.134 0.199 0.409 -0.930 1.114 RESID 15 (C): 1.626 0.227 1.381 0.796 4.090 0.460 RESID 16 (G): 3.436 ----- -0.181 0.850 ----- 0.064 RESID 17 (R): 1.770 -0.145 0.237 1.946 -1.553 0.608 RESID 18 (D): -5.779 0.197 0.335 -1.245 0.983 -0.327 RESID 19 (V): -1.501 -0.206 -0.079 0.272 -4.579 0.333 RESID 20 (S): 2.563 -0.548 1.201 -0.040 0.463 0.094 RESID 21 (A): -3.324 -0.199 0.451 1.028 -0.249 -0.610 RESID 22 (N): -3.112 -0.058 -0.157 0.339 -1.463 0.511 RESID 23 (R): 1.401 0.200 0.706 -0.477 -0.734 0.009 RESID 24 (L): 0.879 -0.201 -0.557 0.972 0.885 -0.121 RESID 25 (A): -0.728 0.023 1.836 0.609 -0.554 0.334 RESID 26 (A): -0.208 0.009 1.258 -0.322 0.224 -0.092 RESID 27 (H): -0.681 -0.075 0.286 0.625 -1.229 0.040 RESID 28 (L): -0.889 0.056 -0.699 0.015 1.253 0.541 RESID 29 (Q): -3.329 0.050 -0.668 -0.523 0.542 -0.746 RESID 30 (R): -4.224 0.135 -1.790 -1.355 1.535 -0.752 RESID 31 (C): 4.818 -0.294 -0.243 -0.611 3.610 0.164 RESID 32 (L): -1.915 0.093 0.250 -2.007 0.656 -0.476 RESID 33 (S): 1.177 0.148 -1.849 -1.679 0.188 -0.195 RESID 34 (R): 3.159 0.075 -1.738 -1.069 -0.315 0.065 RESID 35 (G): 1.174 ----- 0.774 0.878 ----- -0.030 RESID 36 (A): -0.331 -0.016 1.082 0.634 1.072 0.759 RESID 37 (R): -2.146 -0.097 -0.728 0.099 -0.355 0.106 DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 36 Average Difference: 0.144 +/- 3.439 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 37 Average Difference: 0.007 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 36 Average Difference: -0.158 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 36 Average Difference: -0.018 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 1.573 ppm Count: 34 Average Difference: -0.228 +/- 1.580 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 36 Average Difference: -0.072 +/- 0.557 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 124.459 -13.725 RESID 2 (K): C 176.984 176.984 176.326 0.658 RESID 2 (K): CA 56.647 56.647 55.718 0.930 RESID 2 (K): CB 31.503 31.503 31.172 0.331 RESID 2 (K): H 7.226 7.226 8.372 -1.146 RESID 3 (Q): N 122.422 122.422 118.624 3.798 RESID 3 (Q): HA 4.312 4.312 3.996 0.316 RESID 3 (Q): C 176.145 176.145 174.532 1.613 RESID 3 (Q): CA 56.209 56.209 56.909 -0.700 RESID 3 (Q): CB 29.254 29.254 28.123 1.131 RESID 3 (Q): H 8.732 8.732 8.384 0.348 RESID 4 (Q): N 122.268 122.268 120.143 2.125 RESID 4 (Q): HA 4.304 4.304 4.310 -0.006 RESID 4 (Q): C 176.243 176.243 177.017 -0.774 RESID 4 (Q): CA 56.126 56.126 55.907 0.218 RESID 4 (Q): CB 29.379 29.379 29.223 0.156 RESID 4 (Q): H 8.578 8.578 8.430 0.148 RESID 5 (E): N 123.075 123.075 117.439 5.636 RESID 5 (E): HA 4.322 4.322 4.032 0.290 RESID 5 (E): C 176.781 176.781 176.773 0.008 RESID 5 (E): CA 56.832 56.832 58.935 -2.103 RESID 5 (E): CB 30.385 30.385 28.469 1.916 RESID 5 (E): H 8.617 8.617 9.713 -1.096 RESID 6 (S): N 117.046 117.046 118.717 -1.671 RESID 6 (S): HA 4.461 4.461 4.306 0.155 RESID 6 (S): C 174.711 174.711 174.517 0.194 RESID 6 (S): CA 58.583 58.583 59.459 -0.876 RESID 6 (S): CB 63.690 63.690 63.257 0.433 RESID 6 (S): H 8.503 8.503 8.261 0.242 RESID 7 (S): N 117.960 117.960 120.289 -2.329 RESID 7 (S): HA 4.471 4.471 4.314 0.157 RESID 7 (S): C 174.236 174.236 174.668 -0.432 RESID 7 (S): CA 58.431 58.431 60.177 -1.746 RESID 7 (S): CB 63.835 63.835 62.597 1.238 RESID 7 (S): H 8.425 8.425 8.793 -0.368 RESID 8 (Q): N 121.998 121.998 116.981 5.017 RESID 8 (Q): HA 4.306 4.306 4.351 -0.045 RESID 8 (Q): C 175.259 175.259 175.269 -0.010 RESID 8 (Q): CA 56.138 56.138 56.004 0.134 RESID 8 (Q): CB 29.547 29.547 30.241 -0.694 RESID 8 (Q): H 8.348 8.348 7.803 0.545 RESID 9 (Y): N 121.036 121.036 119.609 1.427 RESID 9 (Y): HA 4.867 4.867 4.702 0.165 RESID 9 (Y): C 174.903 174.903 176.146 -1.243 RESID 9 (Y): CA 57.382 57.382 58.199 -0.817 RESID 9 (Y): CB 41.064 41.064 39.019 2.045 RESID 9 (Y): H 8.488 8.488 7.965 0.523 RESID 10 (I): N 123.035 123.035 118.861 4.174 RESID 10 (I): HA 4.324 4.324 4.686 -0.362 RESID 10 (I): C 174.394 174.394 174.397 -0.003 RESID 10 (I): CA 59.411 59.411 58.330 1.081 RESID 10 (I): CB 41.004 41.004 41.336 -0.332 RESID 10 (I): H 9.343 9.343 8.965 0.378 RESID 11 (H): N 125.687 125.687 122.386 3.301 RESID 11 (H): HA 4.816 4.816 4.629 0.187 RESID 11 (H): C 174.031 174.031 174.698 -0.667 RESID 11 (H): CA 55.856 55.856 57.161 -1.305 RESID 11 (H): CB 29.193 29.193 29.193 0.000 RESID 11 (H): H 8.818 8.818 8.503 0.315 RESID 12 (C): N 131.335 131.335 127.825 3.510 RESID 12 (C): HA 4.364 4.364 4.415 -0.051 RESID 12 (C): C 176.907 176.907 175.540 1.367 RESID 12 (C): CA 59.018 59.018 58.867 0.151 RESID 12 (C): CB 30.032 30.032 28.547 1.485 RESID 12 (C): H 8.843 8.843 8.873 -0.030 RESID 13 (E): N 128.978 128.978 127.053 1.925 RESID 13 (E): HA 4.095 4.095 4.346 -0.251 RESID 13 (E): C 177.030 177.030 176.807 0.223 RESID 13 (E): CA 57.947 57.947 57.801 0.145 RESID 13 (E): CB 29.812 29.812 29.860 -0.048 RESID 13 (E): H 9.025 9.025 8.847 0.178 RESID 14 (N): N 120.688 120.688 117.995 2.693 RESID 14 (N): HA 4.640 4.640 4.826 -0.186 RESID 14 (N): C 175.730 175.730 175.175 0.555 RESID 14 (N): CA 56.109 56.109 54.438 1.671 RESID 14 (N): CB 39.765 39.765 39.917 -0.152 RESID 14 (N): H 9.023 9.023 7.799 1.224 RESID 15 (C): N 115.137 115.137 112.888 2.249 RESID 15 (C): HA 4.946 4.946 4.801 0.145 RESID 15 (C): C 176.727 176.727 175.597 1.130 RESID 15 (C): CA 57.767 57.767 56.992 0.774 RESID 15 (C): CB 32.823 32.823 28.110 4.713 RESID 15 (C): H 7.938 7.938 7.645 0.293 RESID 16 (G): N 114.177 114.177 111.336 2.841 RESID 16 (G): C 173.485 173.485 173.670 -0.185 RESID 16 (G): CA 46.430 46.430 45.691 0.738 RESID 16 (G): H 8.075 8.075 8.314 -0.239 RESID 17 (R): N 120.954 120.954 119.444 1.510 RESID 17 (R): HA 4.369 4.369 4.587 -0.218 RESID 17 (R): C 174.697 174.697 174.151 0.546 RESID 17 (R): CA 55.566 55.566 54.324 1.242 RESID 17 (R): CB 31.861 31.861 33.461 -1.600 RESID 17 (R): H 8.062 8.062 7.216 0.846 RESID 18 (D): N 120.404 120.404 124.824 -4.420 RESID 18 (D): HA 5.099 5.099 5.119 -0.020 RESID 18 (D): C 175.927 175.927 175.572 0.355 RESID 18 (D): CA 54.143 54.143 54.540 -0.397 RESID 18 (D): CB 41.350 41.350 40.601 0.749 RESID 18 (D): H 8.356 8.356 8.593 -0.237 RESID 19 (V): N 124.661 124.661 125.972 -1.311 RESID 19 (V): HA 4.204 4.204 4.230 -0.026 RESID 19 (V): C 175.123 175.123 174.671 0.452 RESID 19 (V): CA 60.382 60.382 60.203 0.179 RESID 19 (V): CB 31.516 31.516 36.154 -4.638 RESID 19 (V): H 9.129 9.129 8.724 0.405 RESID 20 (S): N 122.596 122.596 119.617 2.979 RESID 20 (S): HA 3.983 3.983 3.712 0.271 RESID 20 (S): C 176.940 176.940 175.766 1.174 RESID 20 (S): CA 59.360 59.360 58.407 0.953 RESID 20 (S): CB 63.420 63.420 63.007 0.413 RESID 20 (S): H 8.898 8.898 7.965 0.933 RESID 21 (A): N 128.126 128.126 131.140 -3.014 RESID 21 (A): HA 3.850 3.850 3.972 -0.122 RESID 21 (A): C 179.819 179.819 177.906 1.913 RESID 21 (A): CA 56.077 56.077 55.029 1.048 RESID 21 (A): CB 18.308 18.308 18.573 -0.265 RESID 21 (A): H 8.686 8.686 9.030 -0.344 RESID 22 (N): N 113.584 113.584 114.804 -1.220 RESID 22 (N): HA 4.558 4.558 4.550 0.008 RESID 22 (N): C 175.865 175.865 176.498 -0.633 RESID 22 (N): CA 54.690 54.690 54.812 -0.122 RESID 22 (N): CB 37.302 37.302 38.698 -1.396 RESID 22 (N): H 8.473 8.473 7.776 0.697 RESID 23 (R): N 118.561 118.561 118.429 0.132 RESID 23 (R): HA 4.755 4.755 4.491 0.264 RESID 23 (R): C 176.766 176.766 177.005 -0.239 RESID 23 (R): CA 54.877 54.877 54.919 -0.042 RESID 23 (R): CB 30.697 30.697 30.003 0.694 RESID 23 (R): H 7.861 7.861 7.462 0.399 RESID 24 (L): N 123.208 123.208 121.633 1.575 RESID 24 (L): HA 3.992 3.992 4.094 -0.102 RESID 24 (L): C 177.439 177.439 177.857 -0.418 RESID 24 (L): CA 58.645 58.645 57.964 0.681 RESID 24 (L): CB 42.396 42.396 41.203 1.193 RESID 24 (L): H 7.303 7.303 7.261 0.042 RESID 25 (A): N 121.192 121.192 121.763 -0.571 RESID 25 (A): HA 4.057 4.057 3.950 0.107 RESID 25 (A): C 181.067 181.067 179.219 1.848 RESID 25 (A): CA 56.071 56.071 55.412 0.659 RESID 25 (A): CB 17.307 17.307 17.781 -0.474 RESID 25 (A): H 8.830 8.830 8.362 0.468 RESID 26 (A): N 120.783 120.783 121.009 -0.226 RESID 26 (A): HA 4.143 4.143 4.057 0.086 RESID 26 (A): C 180.834 180.834 179.647 1.187 RESID 26 (A): CA 54.660 54.660 54.954 -0.294 RESID 26 (A): CB 18.136 18.136 18.028 0.108 RESID 26 (A): H 8.277 8.277 7.920 0.357 RESID 27 (H): N 118.675 118.675 119.442 -0.767 RESID 27 (H): HA 4.204 4.204 4.266 -0.062 RESID 27 (H): C 177.857 177.857 177.561 0.296 RESID 27 (H): CA 60.382 60.382 59.693 0.689 RESID 27 (H): CB 28.752 28.752 29.960 -1.208 RESID 27 (H): H 8.395 8.395 8.114 0.281 RESID 28 (L): N 119.169 119.169 119.687 -0.518 RESID 28 (L): HA 3.974 3.974 3.922 0.052 RESID 28 (L): C 178.536 178.536 179.144 -0.608 RESID 28 (L): CA 57.828 57.828 57.602 0.226 RESID 28 (L): CB 41.805 41.805 40.791 1.014 RESID 28 (L): H 9.074 9.074 8.671 0.403 RESID 29 (Q): N 115.830 115.830 118.531 -2.701 RESID 29 (Q): HA 3.992 3.992 3.954 0.038 RESID 29 (Q): C 177.830 177.830 178.635 -0.805 RESID 29 (Q): CA 58.645 58.645 58.785 -0.140 RESID 29 (Q): CB 28.577 28.577 28.101 0.476 RESID 29 (Q): H 7.415 7.415 8.120 -0.705 RESID 30 (R): N 115.848 115.848 119.514 -3.666 RESID 30 (R): HA 4.261 4.261 4.136 0.125 RESID 30 (R): C 176.758 176.758 178.334 -1.576 RESID 30 (R): CA 57.052 57.052 58.694 -1.642 RESID 30 (R): CB 31.269 31.269 30.325 0.945 RESID 30 (R): H 7.012 7.012 7.676 -0.664 RESID 31 (C): N 124.554 124.554 118.134 6.420 RESID 31 (C): HA 3.851 3.851 4.177 -0.326 RESID 31 (C): C 176.727 176.727 176.326 0.401 RESID 31 (C): CA 62.250 62.250 61.120 1.130 RESID 31 (C): CB 29.465 29.465 26.580 2.885 RESID 31 (C): H 8.560 8.560 8.167 0.393 RESID 32 (L): N 118.200 118.200 117.386 0.814 RESID 32 (L): HA 4.242 4.242 4.631 -0.389 RESID 32 (L): C 178.436 178.436 178.029 0.407 RESID 32 (L): CA 55.601 55.601 55.169 0.432 RESID 32 (L): CB 41.807 41.807 41.759 0.048 RESID 32 (L): H 8.062 8.062 7.894 0.168 RESID 33 (S): N 114.569 114.569 114.572 -0.003 RESID 33 (S): HA 4.342 4.342 4.295 0.047 RESID 33 (S): C 175.194 175.194 173.566 1.628 RESID 33 (S): CA 59.105 59.105 59.039 0.066 RESID 33 (S): CB 63.650 63.650 63.251 0.399 RESID 33 (S): H 7.729 7.729 7.828 -0.099 RESID 34 (R): N 122.654 122.654 116.589 6.065 RESID 34 (R): HA 4.329 4.329 4.428 -0.099 RESID 34 (R): C 177.113 177.113 175.109 2.004 RESID 34 (R): CA 56.723 56.723 55.075 1.648 RESID 34 (R): CB 30.511 30.511 33.580 -3.069 RESID 34 (R): H 8.169 8.169 7.159 1.010 RESID 35 (G): N 109.282 109.282 108.558 0.724 RESID 35 (G): C 173.740 173.740 174.895 -1.155 RESID 35 (G): CA 45.191 45.191 45.414 -0.223 RESID 35 (G): H 8.276 8.276 8.640 -0.364 RESID 36 (A): N 124.053 124.053 123.391 0.662 RESID 36 (A): HA 4.339 4.339 4.234 0.105 RESID 36 (A): C 177.828 177.828 178.387 -0.559 RESID 36 (A): CA 52.477 52.477 54.117 -1.640 RESID 36 (A): CB 19.444 19.444 18.872 0.572 RESID 36 (A): H 8.212 8.212 8.413 -0.201 RESID 37 (R): N 121.278 121.278 115.242 6.036 RESID 37 (R): HA 4.326 4.326 4.352 -0.026 RESID 37 (R): C 175.564 175.564 175.572 -0.008 RESID 37 (R): CA 56.138 56.138 56.191 -0.054 RESID 37 (R): CB 30.744 30.744 30.829 -0.085 RESID 37 (R): H 8.385 8.385 8.091 0.294 N HA C CA CB H RESID 3 (Q): 3.798 0.316 1.613 -0.700 1.131 0.348 RESID 4 (Q): 2.125 -0.006 -0.774 0.218 0.156 0.148 RESID 5 (E): 5.636 0.290 0.008 -2.103 1.916 -1.096 RESID 6 (S): -1.671 0.155 0.194 -0.876 0.433 0.242 RESID 7 (S): -2.329 0.157 -0.432 -1.746 1.238 -0.368 RESID 8 (Q): 5.017 -0.045 -0.010 0.134 -0.694 0.545 RESID 9 (Y): 1.427 0.165 -1.243 -0.817 2.045 0.523 RESID 10 (I): 4.174 -0.362 -0.003 1.081 -0.332 0.378 RESID 11 (H): 3.301 0.187 -0.667 -1.305 0.000 0.315 RESID 12 (C): 3.510 -0.051 1.367 0.151 1.485 -0.030 RESID 13 (E): 1.925 -0.251 0.223 0.145 -0.048 0.178 RESID 14 (N): 2.693 -0.186 0.555 1.671 -0.152 1.224 RESID 15 (C): 2.249 0.145 1.130 0.774 4.713 0.293 RESID 16 (G): 2.841 ----- -0.185 0.738 ----- -0.239 RESID 17 (R): 1.510 -0.218 0.546 1.242 -1.600 0.846 RESID 18 (D): -4.420 -0.020 0.355 -0.397 0.749 -0.237 RESID 19 (V): -1.311 -0.026 0.452 0.179 -4.638 0.405 RESID 20 (S): 2.979 0.271 1.174 0.953 0.413 0.933 RESID 21 (A): -3.014 -0.122 1.913 1.048 -0.265 -0.344 RESID 22 (N): -1.220 0.008 -0.633 -0.122 -1.396 0.697 RESID 23 (R): 0.132 0.264 -0.239 -0.042 0.694 0.399 RESID 24 (L): 1.575 -0.102 -0.418 0.681 1.193 0.042 RESID 25 (A): -0.571 0.107 1.848 0.659 -0.474 0.468 RESID 26 (A): -0.226 0.086 1.187 -0.294 0.108 0.357 RESID 27 (H): -0.767 -0.062 0.296 0.689 -1.208 0.281 RESID 28 (L): -0.518 0.052 -0.608 0.226 1.014 0.403 RESID 29 (Q): -2.701 0.038 -0.805 -0.140 0.476 -0.705 RESID 30 (R): -3.666 0.125 -1.576 -1.642 0.945 -0.664 RESID 31 (C): 6.420 -0.326 0.401 1.130 2.885 0.393 RESID 32 (L): 0.814 -0.389 0.407 0.432 0.048 0.168 RESID 33 (S): -0.003 0.047 1.628 0.066 0.399 -0.099 RESID 34 (R): 6.065 -0.099 2.004 1.648 -3.069 1.010 RESID 35 (G): 0.724 ----- -1.155 -0.223 ----- -0.364 RESID 36 (A): 0.662 0.105 -0.559 -1.640 0.572 -0.201 RESID 37 (R): 6.036 -0.026 -0.008 -0.054 -0.085 0.294 DATA CS_STAT_INFO N RMS: 3.811 ppm Count: 36 Average Difference: -0.819 +/- 3.774 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 37 Average Difference: -0.046 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 36 Average Difference: -0.240 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 36 Average Difference: -0.075 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.598 ppm Count: 34 Average Difference: -0.264 +/- 1.600 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 36 Average Difference: -0.150 +/- 0.537 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 118.641 -7.907 RESID 2 (K): C 176.984 176.984 175.412 1.572 RESID 2 (K): CA 56.647 56.647 55.499 1.148 RESID 2 (K): CB 31.503 31.503 33.984 -2.481 RESID 2 (K): H 7.226 7.226 8.193 -0.967 RESID 3 (Q): N 122.422 122.422 118.929 3.493 RESID 3 (Q): HA 4.312 4.312 4.251 0.061 RESID 3 (Q): C 176.145 176.145 175.935 0.210 RESID 3 (Q): CA 56.209 56.209 57.253 -1.044 RESID 3 (Q): CB 29.254 29.254 29.229 0.025 RESID 3 (Q): H 8.732 8.732 8.409 0.323 RESID 4 (Q): N 122.268 122.268 118.743 3.525 RESID 4 (Q): HA 4.304 4.304 4.270 0.034 RESID 4 (Q): C 176.243 176.243 176.603 -0.360 RESID 4 (Q): CA 56.126 56.126 56.703 -0.577 RESID 4 (Q): CB 29.379 29.379 29.333 0.046 RESID 4 (Q): H 8.578 8.578 8.168 0.410 RESID 5 (E): N 123.075 123.075 116.695 6.380 RESID 5 (E): HA 4.322 4.322 3.984 0.338 RESID 5 (E): C 176.781 176.781 176.534 0.247 RESID 5 (E): CA 56.832 56.832 57.748 -0.916 RESID 5 (E): CB 30.385 30.385 28.534 1.851 RESID 5 (E): H 8.617 8.617 8.992 -0.375 RESID 6 (S): N 117.046 117.046 112.764 4.282 RESID 6 (S): HA 4.461 4.461 4.270 0.191 RESID 6 (S): C 174.711 174.711 175.258 -0.547 RESID 6 (S): CA 58.583 58.583 59.990 -1.407 RESID 6 (S): CB 63.690 63.690 63.781 -0.091 RESID 6 (S): H 8.503 8.503 7.858 0.645 RESID 7 (S): N 117.960 117.960 117.877 0.083 RESID 7 (S): HA 4.471 4.471 4.402 0.069 RESID 7 (S): C 174.236 174.236 173.244 0.992 RESID 7 (S): CA 58.431 58.431 58.182 0.249 RESID 7 (S): CB 63.835 63.835 61.544 2.291 RESID 7 (S): H 8.425 8.425 8.242 0.183 RESID 8 (Q): N 121.998 121.998 124.920 -2.922 RESID 8 (Q): HA 4.306 4.306 4.527 -0.221 RESID 8 (Q): C 175.259 175.259 173.527 1.732 RESID 8 (Q): CA 56.138 56.138 55.067 1.071 RESID 8 (Q): CB 29.547 29.547 30.207 -0.660 RESID 8 (Q): H 8.348 8.348 7.181 1.167 RESID 9 (Y): N 121.036 121.036 120.430 0.606 RESID 9 (Y): HA 4.867 4.867 4.861 0.006 RESID 9 (Y): C 174.903 174.903 175.698 -0.795 RESID 9 (Y): CA 57.382 57.382 57.669 -0.287 RESID 9 (Y): CB 41.064 41.064 40.301 0.763 RESID 9 (Y): H 8.488 8.488 8.251 0.237 RESID 10 (I): N 123.035 123.035 121.429 1.606 RESID 10 (I): HA 4.324 4.324 4.619 -0.295 RESID 10 (I): C 174.394 174.394 174.112 0.282 RESID 10 (I): CA 59.411 59.411 58.288 1.123 RESID 10 (I): CB 41.004 41.004 43.122 -2.118 RESID 10 (I): H 9.343 9.343 9.210 0.133 RESID 11 (H): N 125.687 125.687 124.931 0.756 RESID 11 (H): HA 4.816 4.816 5.012 -0.196 RESID 11 (H): C 174.031 174.031 174.629 -0.598 RESID 11 (H): CA 55.856 55.856 54.955 0.901 RESID 11 (H): CB 29.193 29.193 29.366 -0.172 RESID 11 (H): H 8.818 8.818 8.427 0.391 RESID 12 (C): N 131.335 131.335 126.230 5.105 RESID 12 (C): HA 4.364 4.364 4.476 -0.112 RESID 12 (C): C 176.907 176.907 175.324 1.583 RESID 12 (C): CA 59.018 59.018 58.432 0.586 RESID 12 (C): CB 30.032 30.032 29.312 0.720 RESID 12 (C): H 8.843 8.843 9.036 -0.193 RESID 13 (E): N 128.978 128.978 126.559 2.419 RESID 13 (E): HA 4.095 4.095 4.300 -0.205 RESID 13 (E): C 177.030 177.030 176.772 0.258 RESID 13 (E): CA 57.947 57.947 58.032 -0.086 RESID 13 (E): CB 29.812 29.812 29.248 0.564 RESID 13 (E): H 9.025 9.025 8.747 0.278 RESID 14 (N): N 120.688 120.688 118.321 2.367 RESID 14 (N): HA 4.640 4.640 4.784 -0.144 RESID 14 (N): C 175.730 175.730 175.422 0.308 RESID 14 (N): CA 56.109 56.109 55.819 0.290 RESID 14 (N): CB 39.765 39.765 39.868 -0.103 RESID 14 (N): H 9.023 9.023 8.025 0.998 RESID 15 (C): N 115.137 115.137 110.441 4.696 RESID 15 (C): HA 4.946 4.946 5.209 -0.263 RESID 15 (C): C 176.727 176.727 174.985 1.742 RESID 15 (C): CA 57.767 57.767 56.236 1.530 RESID 15 (C): CB 32.823 32.823 28.562 4.261 RESID 15 (C): H 7.938 7.938 7.342 0.596 RESID 16 (G): N 114.177 114.177 109.852 4.325 RESID 16 (G): C 173.485 173.485 174.051 -0.566 RESID 16 (G): CA 46.430 46.430 46.104 0.326 RESID 16 (G): H 8.075 8.075 8.384 -0.309 RESID 17 (R): N 120.954 120.954 119.086 1.868 RESID 17 (R): HA 4.369 4.369 4.556 -0.187 RESID 17 (R): C 174.697 174.697 174.487 0.210 RESID 17 (R): CA 55.566 55.566 53.847 1.719 RESID 17 (R): CB 31.861 31.861 33.545 -1.684 RESID 17 (R): H 8.062 8.062 7.749 0.313 RESID 18 (D): N 120.404 120.404 125.432 -5.028 RESID 18 (D): HA 5.099 5.099 4.840 0.259 RESID 18 (D): C 175.927 175.927 175.461 0.466 RESID 18 (D): CA 54.143 54.143 54.882 -0.739 RESID 18 (D): CB 41.350 41.350 40.371 0.979 RESID 18 (D): H 8.356 8.356 8.683 -0.327 RESID 19 (V): N 124.661 124.661 125.867 -1.206 RESID 19 (V): HA 4.204 4.204 4.529 -0.325 RESID 19 (V): C 175.123 175.123 175.226 -0.103 RESID 19 (V): CA 60.382 60.382 59.887 0.495 RESID 19 (V): CB 31.516 31.516 36.082 -4.566 RESID 19 (V): H 9.129 9.129 8.824 0.305 RESID 20 (S): N 122.596 122.596 118.618 3.978 RESID 20 (S): HA 3.983 3.983 4.361 -0.378 RESID 20 (S): C 176.940 176.940 175.948 0.992 RESID 20 (S): CA 59.360 59.360 59.067 0.293 RESID 20 (S): CB 63.420 63.420 63.532 -0.112 RESID 20 (S): H 8.898 8.898 8.756 0.142 RESID 21 (A): N 128.126 128.126 131.982 -3.856 RESID 21 (A): HA 3.850 3.850 4.096 -0.246 RESID 21 (A): C 179.819 179.819 178.715 1.104 RESID 21 (A): CA 56.077 56.077 54.784 1.293 RESID 21 (A): CB 18.308 18.308 18.659 -0.351 RESID 21 (A): H 8.686 8.686 8.999 -0.313 RESID 22 (N): N 113.584 113.584 115.086 -1.502 RESID 22 (N): HA 4.558 4.558 4.637 -0.079 RESID 22 (N): C 175.865 175.865 176.458 -0.593 RESID 22 (N): CA 54.690 54.690 54.641 0.049 RESID 22 (N): CB 37.302 37.302 39.069 -1.767 RESID 22 (N): H 8.473 8.473 7.701 0.772 RESID 23 (R): N 118.561 118.561 118.674 -0.113 RESID 23 (R): HA 4.755 4.755 4.510 0.245 RESID 23 (R): C 176.766 176.766 176.764 0.002 RESID 23 (R): CA 54.877 54.877 55.837 -0.960 RESID 23 (R): CB 30.697 30.697 30.688 0.009 RESID 23 (R): H 7.861 7.861 7.568 0.293 RESID 24 (L): N 123.208 123.208 121.681 1.527 RESID 24 (L): HA 3.992 3.992 4.251 -0.259 RESID 24 (L): C 177.439 177.439 178.068 -0.629 RESID 24 (L): CA 58.645 58.645 57.518 1.127 RESID 24 (L): CB 42.396 42.396 41.395 1.001 RESID 24 (L): H 7.303 7.303 7.394 -0.091 RESID 25 (A): N 121.192 121.192 121.690 -0.498 RESID 25 (A): HA 4.057 4.057 3.968 0.089 RESID 25 (A): C 181.067 181.067 179.168 1.899 RESID 25 (A): CA 56.071 56.071 55.377 0.694 RESID 25 (A): CB 17.307 17.307 17.719 -0.412 RESID 25 (A): H 8.830 8.830 8.528 0.302 RESID 26 (A): N 120.783 120.783 120.805 -0.022 RESID 26 (A): HA 4.143 4.143 4.009 0.134 RESID 26 (A): C 180.834 180.834 179.463 1.371 RESID 26 (A): CA 54.660 54.660 54.837 -0.177 RESID 26 (A): CB 18.136 18.136 18.228 -0.092 RESID 26 (A): H 8.277 8.277 8.134 0.143 RESID 27 (H): N 118.675 118.675 119.523 -0.848 RESID 27 (H): HA 4.204 4.204 4.289 -0.085 RESID 27 (H): C 177.857 177.857 177.545 0.312 RESID 27 (H): CA 60.382 60.382 59.736 0.646 RESID 27 (H): CB 28.752 28.752 29.980 -1.228 RESID 27 (H): H 8.395 8.395 8.108 0.287 RESID 28 (L): N 119.169 119.169 120.188 -1.019 RESID 28 (L): HA 3.974 3.974 3.940 0.034 RESID 28 (L): C 178.536 178.536 179.077 -0.541 RESID 28 (L): CA 57.828 57.828 57.858 -0.030 RESID 28 (L): CB 41.805 41.805 40.746 1.059 RESID 28 (L): H 9.074 9.074 8.660 0.414 RESID 29 (Q): N 115.830 115.830 118.183 -2.353 RESID 29 (Q): HA 3.992 3.992 3.940 0.052 RESID 29 (Q): C 177.830 177.830 178.735 -0.905 RESID 29 (Q): CA 58.645 58.645 58.912 -0.267 RESID 29 (Q): CB 28.577 28.577 28.051 0.526 RESID 29 (Q): H 7.415 7.415 8.019 -0.604 RESID 30 (R): N 115.848 115.848 120.306 -4.458 RESID 30 (R): HA 4.261 4.261 4.102 0.159 RESID 30 (R): C 176.758 176.758 178.403 -1.645 RESID 30 (R): CA 57.052 57.052 59.109 -2.057 RESID 30 (R): CB 31.269 31.269 30.380 0.889 RESID 30 (R): H 7.012 7.012 7.838 -0.826 RESID 31 (C): N 124.554 124.554 119.489 5.065 RESID 31 (C): HA 3.851 3.851 3.996 -0.145 RESID 31 (C): C 176.727 176.727 176.779 -0.052 RESID 31 (C): CA 62.250 62.250 63.001 -0.750 RESID 31 (C): CB 29.465 29.465 25.842 3.623 RESID 31 (C): H 8.560 8.560 8.515 0.045 RESID 32 (L): N 118.200 118.200 119.345 -1.145 RESID 32 (L): HA 4.242 4.242 4.172 0.070 RESID 32 (L): C 178.436 178.436 179.813 -1.377 RESID 32 (L): CA 55.601 55.601 57.652 -2.051 RESID 32 (L): CB 41.807 41.807 40.838 0.969 RESID 32 (L): H 8.062 8.062 8.536 -0.474 RESID 33 (S): N 114.569 114.569 115.833 -1.264 RESID 33 (S): HA 4.342 4.342 4.221 0.121 RESID 33 (S): C 175.194 175.194 176.282 -1.088 RESID 33 (S): CA 59.105 59.105 60.773 -1.668 RESID 33 (S): CB 63.650 63.650 63.014 0.636 RESID 33 (S): H 7.729 7.729 7.986 -0.257 RESID 34 (R): N 122.654 122.654 118.219 4.435 RESID 34 (R): HA 4.329 4.329 4.381 -0.052 RESID 34 (R): C 177.113 177.113 176.635 0.478 RESID 34 (R): CA 56.723 56.723 56.195 0.528 RESID 34 (R): CB 30.511 30.511 30.881 -0.370 RESID 34 (R): H 8.169 8.169 7.674 0.495 RESID 35 (G): N 109.282 109.282 108.479 0.803 RESID 35 (G): C 173.740 173.740 173.927 -0.187 RESID 35 (G): CA 45.191 45.191 45.526 -0.334 RESID 35 (G): H 8.276 8.276 7.828 0.448 RESID 36 (A): N 124.053 124.053 122.047 2.006 RESID 36 (A): HA 4.339 4.339 4.584 -0.245 RESID 36 (A): C 177.828 177.828 176.329 1.499 RESID 36 (A): CA 52.477 52.477 51.200 1.278 RESID 36 (A): CB 19.444 19.444 19.993 -0.549 RESID 36 (A): H 8.212 8.212 7.267 0.945 RESID 37 (R): N 121.278 121.278 122.037 -0.759 RESID 37 (R): HA 4.326 4.326 4.668 -0.342 RESID 37 (R): C 175.564 175.564 176.435 -0.871 RESID 37 (R): CA 56.138 56.138 56.037 0.101 RESID 37 (R): CB 30.744 30.744 31.193 -0.449 RESID 37 (R): H 8.385 8.385 8.724 -0.339 N HA C CA CB H RESID 3 (Q): 3.493 0.061 0.210 -1.044 0.025 0.323 RESID 4 (Q): 3.525 0.034 -0.360 -0.577 0.046 0.410 RESID 5 (E): 6.380 0.338 0.247 -0.916 1.851 -0.375 RESID 6 (S): 4.282 0.191 -0.547 -1.407 -0.091 0.645 RESID 7 (S): 0.083 0.069 0.992 0.249 2.291 0.183 RESID 8 (Q): -2.922 -0.221 1.732 1.071 -0.660 1.167 RESID 9 (Y): 0.606 0.006 -0.795 -0.287 0.763 0.237 RESID 10 (I): 1.606 -0.295 0.282 1.123 -2.118 0.133 RESID 11 (H): 0.756 -0.196 -0.598 0.901 -0.172 0.391 RESID 12 (C): 5.105 -0.112 1.583 0.586 0.720 -0.193 RESID 13 (E): 2.419 -0.205 0.258 -0.086 0.564 0.278 RESID 14 (N): 2.367 -0.144 0.308 0.290 -0.103 0.998 RESID 15 (C): 4.696 -0.263 1.742 1.530 4.261 0.596 RESID 16 (G): 4.325 ----- -0.566 0.326 ----- -0.309 RESID 17 (R): 1.868 -0.187 0.210 1.719 -1.684 0.313 RESID 18 (D): -5.028 0.259 0.466 -0.739 0.979 -0.327 RESID 19 (V): -1.206 -0.325 -0.103 0.495 -4.566 0.305 RESID 20 (S): 3.978 -0.378 0.992 0.293 -0.112 0.142 RESID 21 (A): -3.856 -0.246 1.104 1.293 -0.351 -0.313 RESID 22 (N): -1.502 -0.079 -0.593 0.049 -1.767 0.772 RESID 23 (R): -0.113 0.245 0.002 -0.960 0.009 0.293 RESID 24 (L): 1.527 -0.259 -0.629 1.127 1.001 -0.091 RESID 25 (A): -0.498 0.089 1.899 0.694 -0.412 0.302 RESID 26 (A): -0.022 0.134 1.371 -0.177 -0.092 0.143 RESID 27 (H): -0.848 -0.085 0.312 0.646 -1.228 0.287 RESID 28 (L): -1.019 0.034 -0.541 -0.030 1.059 0.414 RESID 29 (Q): -2.353 0.052 -0.905 -0.267 0.526 -0.604 RESID 30 (R): -4.458 0.159 -1.645 -2.057 0.889 -0.826 RESID 31 (C): 5.065 -0.145 -0.052 -0.750 3.623 0.045 RESID 32 (L): -1.145 0.070 -1.377 -2.051 0.969 -0.474 RESID 33 (S): -1.264 0.121 -1.088 -1.668 0.636 -0.257 RESID 34 (R): 4.435 -0.052 0.478 0.528 -0.370 0.495 RESID 35 (G): 0.803 ----- -0.187 -0.334 ----- 0.448 RESID 36 (A): 2.006 -0.245 1.499 1.278 -0.549 0.945 RESID 37 (R): -0.759 -0.342 -0.871 0.101 -0.449 -0.339 DATA CS_STAT_INFO N RMS: 3.261 ppm Count: 36 Average Difference: -0.678 +/- 3.235 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 37 Average Difference: 0.014 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 36 Average Difference: -0.178 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 36 Average Difference: -0.058 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 1.602 ppm Count: 34 Average Difference: -0.088 +/- 1.624 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 36 Average Difference: -0.144 +/- 0.492 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 122.646 -11.912 RESID 2 (K): C 176.984 176.984 175.648 1.336 RESID 2 (K): CA 56.647 56.647 56.357 0.290 RESID 2 (K): CB 31.503 31.503 32.762 -1.259 RESID 2 (K): H 7.226 7.226 8.242 -1.016 RESID 3 (Q): N 122.422 122.422 122.753 -0.331 RESID 3 (Q): HA 4.312 4.312 4.332 -0.020 RESID 3 (Q): C 176.145 176.145 174.733 1.412 RESID 3 (Q): CA 56.209 56.209 55.864 0.345 RESID 3 (Q): CB 29.254 29.254 29.485 -0.231 RESID 3 (Q): H 8.732 8.732 8.741 -0.009 RESID 4 (Q): N 122.268 122.268 119.509 2.759 RESID 4 (Q): HA 4.304 4.304 4.437 -0.133 RESID 4 (Q): C 176.243 176.243 175.158 1.085 RESID 4 (Q): CA 56.126 56.126 55.255 0.871 RESID 4 (Q): CB 29.379 29.379 29.473 -0.094 RESID 4 (Q): H 8.578 8.578 8.116 0.462 RESID 5 (E): N 123.075 123.075 120.013 3.062 RESID 5 (E): HA 4.322 4.322 4.611 -0.289 RESID 5 (E): C 176.781 176.781 176.144 0.637 RESID 5 (E): CA 56.832 56.832 55.636 1.196 RESID 5 (E): CB 30.385 30.385 30.483 -0.098 RESID 5 (E): H 8.617 8.617 8.573 0.044 RESID 6 (S): N 117.046 117.046 118.197 -1.151 RESID 6 (S): HA 4.461 4.461 4.216 0.245 RESID 6 (S): C 174.711 174.711 173.934 0.777 RESID 6 (S): CA 58.583 58.583 59.443 -0.860 RESID 6 (S): CB 63.690 63.690 63.147 0.543 RESID 6 (S): H 8.503 8.503 8.852 -0.349 RESID 7 (S): N 117.960 117.960 115.745 2.215 RESID 7 (S): HA 4.471 4.471 4.629 -0.158 RESID 7 (S): C 174.236 174.236 174.369 -0.133 RESID 7 (S): CA 58.431 58.431 59.325 -0.894 RESID 7 (S): CB 63.835 63.835 63.733 0.102 RESID 7 (S): H 8.425 8.425 8.431 -0.006 RESID 8 (Q): N 121.998 121.998 119.520 2.478 RESID 8 (Q): HA 4.306 4.306 4.147 0.159 RESID 8 (Q): C 175.259 175.259 173.795 1.464 RESID 8 (Q): CA 56.138 56.138 55.802 0.336 RESID 8 (Q): CB 29.547 29.547 28.695 0.852 RESID 8 (Q): H 8.348 8.348 8.371 -0.023 RESID 9 (Y): N 121.036 121.036 116.799 4.237 RESID 9 (Y): HA 4.867 4.867 4.870 -0.003 RESID 9 (Y): C 174.903 174.903 174.893 0.010 RESID 9 (Y): CA 57.382 57.382 57.167 0.215 RESID 9 (Y): CB 41.064 41.064 40.879 0.185 RESID 9 (Y): H 8.488 8.488 7.503 0.985 RESID 10 (I): N 123.035 123.035 117.907 5.128 RESID 10 (I): HA 4.324 4.324 4.596 -0.272 RESID 10 (I): C 174.394 174.394 174.239 0.155 RESID 10 (I): CA 59.411 59.411 57.778 1.633 RESID 10 (I): CB 41.004 41.004 43.380 -2.376 RESID 10 (I): H 9.343 9.343 9.010 0.333 RESID 11 (H): N 125.687 125.687 125.862 -0.175 RESID 11 (H): HA 4.816 4.816 4.689 0.127 RESID 11 (H): C 174.031 174.031 174.928 -0.897 RESID 11 (H): CA 55.856 55.856 57.341 -1.485 RESID 11 (H): CB 29.193 29.193 29.350 -0.157 RESID 11 (H): H 8.818 8.818 8.556 0.262 RESID 12 (C): N 131.335 131.335 128.268 3.067 RESID 12 (C): HA 4.364 4.364 4.444 -0.080 RESID 12 (C): C 176.907 176.907 175.173 1.734 RESID 12 (C): CA 59.018 59.018 58.908 0.110 RESID 12 (C): CB 30.032 30.032 28.955 1.077 RESID 12 (C): H 8.843 8.843 8.968 -0.125 RESID 13 (E): N 128.978 128.978 125.932 3.046 RESID 13 (E): HA 4.095 4.095 4.349 -0.254 RESID 13 (E): C 177.030 177.030 176.909 0.121 RESID 13 (E): CA 57.947 57.947 58.203 -0.256 RESID 13 (E): CB 29.812 29.812 29.575 0.237 RESID 13 (E): H 9.025 9.025 8.896 0.129 RESID 14 (N): N 120.688 120.688 117.311 3.377 RESID 14 (N): HA 4.640 4.640 4.699 -0.059 RESID 14 (N): C 175.730 175.730 176.135 -0.405 RESID 14 (N): CA 56.109 56.109 55.125 0.984 RESID 14 (N): CB 39.765 39.765 40.193 -0.428 RESID 14 (N): H 9.023 9.023 7.894 1.129 RESID 15 (C): N 115.137 115.137 114.352 0.785 RESID 15 (C): HA 4.946 4.946 4.932 0.014 RESID 15 (C): C 176.727 176.727 175.717 1.010 RESID 15 (C): CA 57.767 57.767 56.891 0.876 RESID 15 (C): CB 32.823 32.823 28.835 3.988 RESID 15 (C): H 7.938 7.938 7.652 0.286 RESID 16 (G): N 114.177 114.177 110.742 3.435 RESID 16 (G): C 173.485 173.485 173.571 -0.086 RESID 16 (G): CA 46.430 46.430 45.706 0.724 RESID 16 (G): H 8.075 8.075 7.952 0.123 RESID 17 (R): N 120.954 120.954 119.013 1.941 RESID 17 (R): HA 4.369 4.369 4.547 -0.178 RESID 17 (R): C 174.697 174.697 174.163 0.534 RESID 17 (R): CA 55.566 55.566 54.115 1.450 RESID 17 (R): CB 31.861 31.861 33.612 -1.751 RESID 17 (R): H 8.062 8.062 7.168 0.894 RESID 18 (D): N 120.404 120.404 123.991 -3.587 RESID 18 (D): HA 5.099 5.099 4.893 0.206 RESID 18 (D): C 175.927 175.927 175.323 0.604 RESID 18 (D): CA 54.143 54.143 54.588 -0.445 RESID 18 (D): CB 41.350 41.350 40.477 0.873 RESID 18 (D): H 8.356 8.356 8.525 -0.169 RESID 19 (V): N 124.661 124.661 126.369 -1.708 RESID 19 (V): HA 4.204 4.204 4.393 -0.189 RESID 19 (V): C 175.123 175.123 175.575 -0.452 RESID 19 (V): CA 60.382 60.382 59.964 0.418 RESID 19 (V): CB 31.516 31.516 35.955 -4.439 RESID 19 (V): H 9.129 9.129 8.839 0.290 RESID 20 (S): N 122.596 122.596 120.005 2.591 RESID 20 (S): HA 3.983 3.983 4.231 -0.248 RESID 20 (S): C 176.940 176.940 175.651 1.289 RESID 20 (S): CA 59.360 59.360 59.089 0.271 RESID 20 (S): CB 63.420 63.420 63.709 -0.289 RESID 20 (S): H 8.898 8.898 8.993 -0.095 RESID 21 (A): N 128.126 128.126 130.885 -2.759 RESID 21 (A): HA 3.850 3.850 4.007 -0.157 RESID 21 (A): C 179.819 179.819 179.546 0.273 RESID 21 (A): CA 56.077 56.077 55.191 0.885 RESID 21 (A): CB 18.308 18.308 18.605 -0.297 RESID 21 (A): H 8.686 8.686 9.025 -0.339 RESID 22 (N): N 113.584 113.584 116.457 -2.873 RESID 22 (N): HA 4.558 4.558 4.534 0.024 RESID 22 (N): C 175.865 175.865 176.676 -0.811 RESID 22 (N): CA 54.690 54.690 55.231 -0.541 RESID 22 (N): CB 37.302 37.302 38.499 -1.197 RESID 22 (N): H 8.473 8.473 8.211 0.262 RESID 23 (R): N 118.561 118.561 119.780 -1.219 RESID 23 (R): HA 4.755 4.755 4.455 0.300 RESID 23 (R): C 176.766 176.766 177.453 -0.687 RESID 23 (R): CA 54.877 54.877 56.399 -1.522 RESID 23 (R): CB 30.697 30.697 30.674 0.023 RESID 23 (R): H 7.861 7.861 7.369 0.492 RESID 24 (L): N 123.208 123.208 121.257 1.951 RESID 24 (L): HA 3.992 3.992 4.233 -0.241 RESID 24 (L): C 177.439 177.439 177.395 0.044 RESID 24 (L): CA 58.645 58.645 56.773 1.872 RESID 24 (L): CB 42.396 42.396 41.684 0.712 RESID 24 (L): H 7.303 7.303 7.868 -0.565 RESID 25 (A): N 121.192 121.192 122.452 -1.260 RESID 25 (A): HA 4.057 4.057 4.053 0.004 RESID 25 (A): C 181.067 181.067 179.148 1.919 RESID 25 (A): CA 56.071 56.071 55.322 0.749 RESID 25 (A): CB 17.307 17.307 17.787 -0.480 RESID 25 (A): H 8.830 8.830 8.132 0.698 RESID 26 (A): N 120.783 120.783 121.556 -0.773 RESID 26 (A): HA 4.143 4.143 4.093 0.050 RESID 26 (A): C 180.834 180.834 179.596 1.238 RESID 26 (A): CA 54.660 54.660 54.916 -0.256 RESID 26 (A): CB 18.136 18.136 18.062 0.074 RESID 26 (A): H 8.277 8.277 7.988 0.289 RESID 27 (H): N 118.675 118.675 119.346 -0.671 RESID 27 (H): HA 4.204 4.204 4.262 -0.058 RESID 27 (H): C 177.857 177.857 177.455 0.402 RESID 27 (H): CA 60.382 60.382 59.935 0.447 RESID 27 (H): CB 28.752 28.752 30.024 -1.272 RESID 27 (H): H 8.395 8.395 8.267 0.128 RESID 28 (L): N 119.169 119.169 120.141 -0.972 RESID 28 (L): HA 3.974 3.974 3.987 -0.013 RESID 28 (L): C 178.536 178.536 179.125 -0.589 RESID 28 (L): CA 57.828 57.828 57.886 -0.058 RESID 28 (L): CB 41.805 41.805 40.756 1.049 RESID 28 (L): H 9.074 9.074 8.419 0.655 RESID 29 (Q): N 115.830 115.830 118.009 -2.179 RESID 29 (Q): HA 3.992 3.992 3.960 0.032 RESID 29 (Q): C 177.830 177.830 178.865 -1.035 RESID 29 (Q): CA 58.645 58.645 58.947 -0.302 RESID 29 (Q): CB 28.577 28.577 28.034 0.543 RESID 29 (Q): H 7.415 7.415 8.129 -0.714 RESID 30 (R): N 115.848 115.848 121.671 -5.823 RESID 30 (R): HA 4.261 4.261 4.222 0.039 RESID 30 (R): C 176.758 176.758 178.366 -1.608 RESID 30 (R): CA 57.052 57.052 59.419 -2.367 RESID 30 (R): CB 31.269 31.269 30.334 0.935 RESID 30 (R): H 7.012 7.012 7.858 -0.846 RESID 31 (C): N 124.554 124.554 119.919 4.635 RESID 31 (C): HA 3.851 3.851 4.072 -0.221 RESID 31 (C): C 176.727 176.727 177.333 -0.606 RESID 31 (C): CA 62.250 62.250 63.038 -0.788 RESID 31 (C): CB 29.465 29.465 25.889 3.576 RESID 31 (C): H 8.560 8.560 8.472 0.088 RESID 32 (L): N 118.200 118.200 119.549 -1.349 RESID 32 (L): HA 4.242 4.242 4.227 0.015 RESID 32 (L): C 178.436 178.436 178.674 -0.238 RESID 32 (L): CA 55.601 55.601 57.402 -1.801 RESID 32 (L): CB 41.807 41.807 41.749 0.058 RESID 32 (L): H 8.062 8.062 8.371 -0.309 RESID 33 (S): N 114.569 114.569 114.651 -0.082 RESID 33 (S): HA 4.342 4.342 4.217 0.125 RESID 33 (S): C 175.194 175.194 175.894 -0.700 RESID 33 (S): CA 59.105 59.105 60.837 -1.732 RESID 33 (S): CB 63.650 63.650 64.133 -0.483 RESID 33 (S): H 7.729 7.729 8.292 -0.563 RESID 34 (R): N 122.654 122.654 117.235 5.419 RESID 34 (R): HA 4.329 4.329 4.640 -0.311 RESID 34 (R): C 177.113 177.113 176.865 0.248 RESID 34 (R): CA 56.723 56.723 54.551 2.172 RESID 34 (R): CB 30.511 30.511 29.347 1.164 RESID 34 (R): H 8.169 8.169 7.796 0.373 RESID 35 (G): N 109.282 109.282 108.344 0.938 RESID 35 (G): C 173.740 173.740 174.626 -0.886 RESID 35 (G): CA 45.191 45.191 45.690 -0.499 RESID 35 (G): H 8.276 8.276 7.768 0.508 RESID 36 (A): N 124.053 124.053 122.977 1.076 RESID 36 (A): HA 4.339 4.339 4.659 -0.320 RESID 36 (A): C 177.828 177.828 176.925 0.903 RESID 36 (A): CA 52.477 52.477 51.334 1.143 RESID 36 (A): CB 19.444 19.444 17.737 1.707 RESID 36 (A): H 8.212 8.212 8.007 0.205 RESID 37 (R): N 121.278 121.278 123.209 -1.931 RESID 37 (R): HA 4.326 4.326 4.387 -0.061 RESID 37 (R): C 175.564 175.564 175.627 -0.063 RESID 37 (R): CA 56.138 56.138 56.493 -0.355 RESID 37 (R): CB 30.744 30.744 31.412 -0.668 RESID 37 (R): H 8.385 8.385 8.444 -0.059 N HA C CA CB H RESID 3 (Q): -0.331 -0.020 1.412 0.345 -0.231 -0.009 RESID 4 (Q): 2.759 -0.133 1.085 0.871 -0.094 0.462 RESID 5 (E): 3.062 -0.289 0.637 1.196 -0.098 0.044 RESID 6 (S): -1.151 0.245 0.777 -0.860 0.543 -0.349 RESID 7 (S): 2.215 -0.158 -0.133 -0.894 0.102 -0.006 RESID 8 (Q): 2.478 0.159 1.464 0.336 0.852 -0.023 RESID 9 (Y): 4.237 -0.003 0.010 0.215 0.185 0.985 RESID 10 (I): 5.128 -0.272 0.155 1.633 -2.376 0.333 RESID 11 (H): -0.175 0.127 -0.897 -1.485 -0.157 0.262 RESID 12 (C): 3.067 -0.080 1.734 0.110 1.077 -0.125 RESID 13 (E): 3.046 -0.254 0.121 -0.256 0.237 0.129 RESID 14 (N): 3.377 -0.059 -0.405 0.984 -0.428 1.129 RESID 15 (C): 0.785 0.014 1.010 0.876 3.988 0.286 RESID 16 (G): 3.435 ----- -0.086 0.724 ----- 0.123 RESID 17 (R): 1.941 -0.178 0.534 1.450 -1.751 0.894 RESID 18 (D): -3.587 0.206 0.604 -0.445 0.873 -0.169 RESID 19 (V): -1.708 -0.189 -0.452 0.418 -4.439 0.290 RESID 20 (S): 2.591 -0.248 1.289 0.271 -0.289 -0.095 RESID 21 (A): -2.759 -0.157 0.273 0.885 -0.297 -0.339 RESID 22 (N): -2.873 0.024 -0.811 -0.541 -1.197 0.262 RESID 23 (R): -1.219 0.300 -0.687 -1.522 0.023 0.492 RESID 24 (L): 1.951 -0.241 0.044 1.872 0.712 -0.565 RESID 25 (A): -1.260 0.004 1.919 0.749 -0.480 0.698 RESID 26 (A): -0.773 0.050 1.238 -0.256 0.074 0.289 RESID 27 (H): -0.671 -0.058 0.402 0.447 -1.272 0.128 RESID 28 (L): -0.972 -0.013 -0.589 -0.058 1.049 0.655 RESID 29 (Q): -2.179 0.032 -1.035 -0.302 0.543 -0.714 RESID 30 (R): -5.823 0.039 -1.608 -2.367 0.935 -0.846 RESID 31 (C): 4.635 -0.221 -0.606 -0.788 3.576 0.088 RESID 32 (L): -1.349 0.015 -0.238 -1.801 0.058 -0.309 RESID 33 (S): -0.082 0.125 -0.700 -1.732 -0.483 -0.563 RESID 34 (R): 5.419 -0.311 0.248 2.172 1.164 0.373 RESID 35 (G): 0.938 ----- -0.886 -0.499 ----- 0.508 RESID 36 (A): 1.076 -0.320 0.903 1.143 1.707 0.205 RESID 37 (R): -1.931 -0.061 -0.063 -0.355 -0.668 -0.059 DATA CS_STAT_INFO N RMS: 3.359 ppm Count: 36 Average Difference: -0.316 +/- 3.392 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 37 Average Difference: 0.024 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 36 Average Difference: -0.222 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 36 Average Difference: -0.078 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 34 Average Difference: -0.064 +/- 1.488 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 36 Average Difference: -0.096 +/- 0.489 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 122.635 -11.901 RESID 2 (K): C 176.984 176.984 175.746 1.238 RESID 2 (K): CA 56.647 56.647 55.578 1.069 RESID 2 (K): CB 31.503 31.503 34.117 -2.614 RESID 2 (K): H 7.226 7.226 8.262 -1.036 RESID 3 (Q): N 122.422 122.422 120.368 2.054 RESID 3 (Q): HA 4.312 4.312 4.359 -0.047 RESID 3 (Q): C 176.145 176.145 175.873 0.272 RESID 3 (Q): CA 56.209 56.209 55.917 0.292 RESID 3 (Q): CB 29.254 29.254 29.223 0.031 RESID 3 (Q): H 8.732 8.732 8.406 0.326 RESID 4 (Q): N 122.268 122.268 123.868 -1.600 RESID 4 (Q): HA 4.304 4.304 4.554 -0.250 RESID 4 (Q): C 176.243 176.243 176.913 -0.670 RESID 4 (Q): CA 56.126 56.126 55.108 1.018 RESID 4 (Q): CB 29.379 29.379 30.682 -1.303 RESID 4 (Q): H 8.578 8.578 8.564 0.014 RESID 5 (E): N 123.075 123.075 124.305 -1.230 RESID 5 (E): HA 4.322 4.322 4.081 0.241 RESID 5 (E): C 176.781 176.781 177.443 -0.662 RESID 5 (E): CA 56.832 56.832 58.930 -2.098 RESID 5 (E): CB 30.385 30.385 29.348 1.037 RESID 5 (E): H 8.617 8.617 9.150 -0.533 RESID 6 (S): N 117.046 117.046 111.509 5.537 RESID 6 (S): HA 4.461 4.461 4.164 0.297 RESID 6 (S): C 174.711 174.711 174.452 0.259 RESID 6 (S): CA 58.583 58.583 60.535 -1.952 RESID 6 (S): CB 63.690 63.690 62.259 1.431 RESID 6 (S): H 8.503 8.503 8.528 -0.025 RESID 7 (S): N 117.960 117.960 118.703 -0.743 RESID 7 (S): HA 4.471 4.471 4.730 -0.259 RESID 7 (S): C 174.236 174.236 174.221 0.015 RESID 7 (S): CA 58.431 58.431 58.086 0.345 RESID 7 (S): CB 63.835 63.835 63.785 0.050 RESID 7 (S): H 8.425 8.425 8.152 0.273 RESID 8 (Q): N 121.998 121.998 123.668 -1.670 RESID 8 (Q): HA 4.306 4.306 4.364 -0.058 RESID 8 (Q): C 175.259 175.259 175.329 -0.070 RESID 8 (Q): CA 56.138 56.138 55.879 0.259 RESID 8 (Q): CB 29.547 29.547 29.382 0.165 RESID 8 (Q): H 8.348 8.348 8.957 -0.609 RESID 9 (Y): N 121.036 121.036 119.984 1.052 RESID 9 (Y): HA 4.867 4.867 4.563 0.304 RESID 9 (Y): C 174.903 174.903 175.610 -0.707 RESID 9 (Y): CA 57.382 57.382 57.492 -0.110 RESID 9 (Y): CB 41.064 41.064 39.305 1.759 RESID 9 (Y): H 8.488 8.488 7.902 0.586 RESID 10 (I): N 123.035 123.035 119.039 3.996 RESID 10 (I): HA 4.324 4.324 4.787 -0.463 RESID 10 (I): C 174.394 174.394 174.237 0.157 RESID 10 (I): CA 59.411 59.411 58.459 0.952 RESID 10 (I): CB 41.004 41.004 42.245 -1.241 RESID 10 (I): H 9.343 9.343 9.051 0.292 RESID 11 (H): N 125.687 125.687 117.824 7.863 RESID 11 (H): HA 4.816 4.816 4.732 0.084 RESID 11 (H): C 174.031 174.031 174.641 -0.610 RESID 11 (H): CA 55.856 55.856 55.261 0.595 RESID 11 (H): CB 29.193 29.193 28.747 0.446 RESID 11 (H): H 8.818 8.818 8.440 0.378 RESID 12 (C): N 131.335 131.335 126.271 5.064 RESID 12 (C): HA 4.364 4.364 4.425 -0.061 RESID 12 (C): C 176.907 176.907 175.694 1.213 RESID 12 (C): CA 59.018 59.018 59.531 -0.513 RESID 12 (C): CB 30.032 30.032 28.084 1.948 RESID 12 (C): H 8.843 8.843 8.915 -0.072 RESID 13 (E): N 128.978 128.978 127.460 1.518 RESID 13 (E): HA 4.095 4.095 4.306 -0.211 RESID 13 (E): C 177.030 177.030 176.965 0.065 RESID 13 (E): CA 57.947 57.947 58.147 -0.200 RESID 13 (E): CB 29.812 29.812 29.767 0.045 RESID 13 (E): H 9.025 9.025 8.884 0.141 RESID 14 (N): N 120.688 120.688 116.182 4.506 RESID 14 (N): HA 4.640 4.640 4.894 -0.254 RESID 14 (N): C 175.730 175.730 175.158 0.572 RESID 14 (N): CA 56.109 56.109 54.276 1.833 RESID 14 (N): CB 39.765 39.765 40.397 -0.632 RESID 14 (N): H 9.023 9.023 7.912 1.111 RESID 15 (C): N 115.137 115.137 113.230 1.907 RESID 15 (C): HA 4.946 4.946 4.880 0.066 RESID 15 (C): C 176.727 176.727 175.727 1.000 RESID 15 (C): CA 57.767 57.767 57.124 0.642 RESID 15 (C): CB 32.823 32.823 28.689 4.134 RESID 15 (C): H 7.938 7.938 7.407 0.531 RESID 16 (G): N 114.177 114.177 111.421 2.756 RESID 16 (G): C 173.485 173.485 173.909 -0.424 RESID 16 (G): CA 46.430 46.430 46.141 0.289 RESID 16 (G): H 8.075 8.075 8.590 -0.515 RESID 17 (R): N 120.954 120.954 119.719 1.235 RESID 17 (R): HA 4.369 4.369 4.633 -0.264 RESID 17 (R): C 174.697 174.697 174.855 -0.158 RESID 17 (R): CA 55.566 55.566 53.736 1.831 RESID 17 (R): CB 31.861 31.861 33.368 -1.507 RESID 17 (R): H 8.062 8.062 7.459 0.603 RESID 18 (D): N 120.404 120.404 126.654 -6.250 RESID 18 (D): HA 5.099 5.099 4.751 0.348 RESID 18 (D): C 175.927 175.927 175.540 0.387 RESID 18 (D): CA 54.143 54.143 55.671 -1.528 RESID 18 (D): CB 41.350 41.350 40.456 0.894 RESID 18 (D): H 8.356 8.356 8.786 -0.430 RESID 19 (V): N 124.661 124.661 127.178 -2.517 RESID 19 (V): HA 4.204 4.204 4.475 -0.271 RESID 19 (V): C 175.123 175.123 175.443 -0.320 RESID 19 (V): CA 60.382 60.382 60.318 0.064 RESID 19 (V): CB 31.516 31.516 36.433 -4.917 RESID 19 (V): H 9.129 9.129 8.893 0.236 RESID 20 (S): N 122.596 122.596 123.124 -0.528 RESID 20 (S): HA 3.983 3.983 3.988 -0.005 RESID 20 (S): C 176.940 176.940 175.339 1.601 RESID 20 (S): CA 59.360 59.360 59.563 -0.203 RESID 20 (S): CB 63.420 63.420 63.010 0.410 RESID 20 (S): H 8.898 8.898 8.332 0.566 RESID 21 (A): N 128.126 128.126 127.623 0.503 RESID 21 (A): HA 3.850 3.850 3.915 -0.065 RESID 21 (A): C 179.819 179.819 178.704 1.115 RESID 21 (A): CA 56.077 56.077 55.387 0.690 RESID 21 (A): CB 18.308 18.308 18.696 -0.388 RESID 21 (A): H 8.686 8.686 8.933 -0.247 RESID 22 (N): N 113.584 113.584 114.656 -1.072 RESID 22 (N): HA 4.558 4.558 4.511 0.047 RESID 22 (N): C 175.865 175.865 176.461 -0.596 RESID 22 (N): CA 54.690 54.690 54.698 -0.008 RESID 22 (N): CB 37.302 37.302 38.617 -1.315 RESID 22 (N): H 8.473 8.473 8.388 0.085 RESID 23 (R): N 118.561 118.561 119.301 -0.740 RESID 23 (R): HA 4.755 4.755 4.379 0.376 RESID 23 (R): C 176.766 176.766 177.832 -1.066 RESID 23 (R): CA 54.877 54.877 56.842 -1.965 RESID 23 (R): CB 30.697 30.697 30.921 -0.224 RESID 23 (R): H 7.861 7.861 7.556 0.305 RESID 24 (L): N 123.208 123.208 121.326 1.882 RESID 24 (L): HA 3.992 3.992 4.141 -0.149 RESID 24 (L): C 177.439 177.439 177.959 -0.520 RESID 24 (L): CA 58.645 58.645 57.786 0.859 RESID 24 (L): CB 42.396 42.396 41.151 1.245 RESID 24 (L): H 7.303 7.303 8.074 -0.771 RESID 25 (A): N 121.192 121.192 121.904 -0.712 RESID 25 (A): HA 4.057 4.057 3.913 0.144 RESID 25 (A): C 181.067 181.067 179.280 1.787 RESID 25 (A): CA 56.071 56.071 55.420 0.651 RESID 25 (A): CB 17.307 17.307 17.558 -0.251 RESID 25 (A): H 8.830 8.830 8.283 0.547 RESID 26 (A): N 120.783 120.783 120.953 -0.170 RESID 26 (A): HA 4.143 4.143 4.083 0.060 RESID 26 (A): C 180.834 180.834 179.608 1.226 RESID 26 (A): CA 54.660 54.660 54.826 -0.166 RESID 26 (A): CB 18.136 18.136 18.006 0.129 RESID 26 (A): H 8.277 8.277 8.082 0.195 RESID 27 (H): N 118.675 118.675 119.674 -0.999 RESID 27 (H): HA 4.204 4.204 4.254 -0.050 RESID 27 (H): C 177.857 177.857 177.559 0.298 RESID 27 (H): CA 60.382 60.382 59.761 0.621 RESID 27 (H): CB 28.752 28.752 29.935 -1.183 RESID 27 (H): H 8.395 8.395 8.228 0.167 RESID 28 (L): N 119.169 119.169 119.877 -0.708 RESID 28 (L): HA 3.974 3.974 3.920 0.054 RESID 28 (L): C 178.536 178.536 179.027 -0.491 RESID 28 (L): CA 57.828 57.828 57.616 0.212 RESID 28 (L): CB 41.805 41.805 40.799 1.006 RESID 28 (L): H 9.074 9.074 8.637 0.437 RESID 29 (Q): N 115.830 115.830 118.345 -2.515 RESID 29 (Q): HA 3.992 3.992 3.929 0.063 RESID 29 (Q): C 177.830 177.830 178.694 -0.864 RESID 29 (Q): CA 58.645 58.645 58.913 -0.268 RESID 29 (Q): CB 28.577 28.577 28.023 0.553 RESID 29 (Q): H 7.415 7.415 8.011 -0.596 RESID 30 (R): N 115.848 115.848 120.164 -4.316 RESID 30 (R): HA 4.261 4.261 4.156 0.105 RESID 30 (R): C 176.758 176.758 178.435 -1.677 RESID 30 (R): CA 57.052 57.052 59.062 -2.010 RESID 30 (R): CB 31.269 31.269 30.435 0.834 RESID 30 (R): H 7.012 7.012 7.877 -0.865 RESID 31 (C): N 124.554 124.554 119.789 4.765 RESID 31 (C): HA 3.851 3.851 4.138 -0.287 RESID 31 (C): C 176.727 176.727 176.553 0.174 RESID 31 (C): CA 62.250 62.250 62.593 -0.343 RESID 31 (C): CB 29.465 29.465 25.948 3.518 RESID 31 (C): H 8.560 8.560 8.390 0.170 RESID 32 (L): N 118.200 118.200 120.113 -1.913 RESID 32 (L): HA 4.242 4.242 4.192 0.050 RESID 32 (L): C 178.436 178.436 178.790 -0.354 RESID 32 (L): CA 55.601 55.601 57.688 -2.087 RESID 32 (L): CB 41.807 41.807 41.060 0.746 RESID 32 (L): H 8.062 8.062 8.370 -0.308 RESID 33 (S): N 114.569 114.569 115.024 -0.455 RESID 33 (S): HA 4.342 4.342 4.112 0.230 RESID 33 (S): C 175.194 175.194 176.070 -0.876 RESID 33 (S): CA 59.105 59.105 61.344 -2.239 RESID 33 (S): CB 63.650 63.650 63.371 0.279 RESID 33 (S): H 7.729 7.729 8.108 -0.379 RESID 34 (R): N 122.654 122.654 117.823 4.831 RESID 34 (R): HA 4.329 4.329 4.386 -0.057 RESID 34 (R): C 177.113 177.113 176.961 0.152 RESID 34 (R): CA 56.723 56.723 55.960 0.763 RESID 34 (R): CB 30.511 30.511 30.633 -0.122 RESID 34 (R): H 8.169 8.169 8.197 -0.028 RESID 35 (G): N 109.282 109.282 108.819 0.463 RESID 35 (G): C 173.740 173.740 173.883 -0.143 RESID 35 (G): CA 45.191 45.191 45.443 -0.251 RESID 35 (G): H 8.276 8.276 7.810 0.466 RESID 36 (A): N 124.053 124.053 124.389 -0.336 RESID 36 (A): HA 4.339 4.339 4.547 -0.208 RESID 36 (A): C 177.828 177.828 176.751 1.077 RESID 36 (A): CA 52.477 52.477 51.688 0.789 RESID 36 (A): CB 19.444 19.444 18.761 0.683 RESID 36 (A): H 8.212 8.212 7.492 0.720 RESID 37 (R): N 121.278 121.278 122.570 -1.292 RESID 37 (R): HA 4.326 4.326 4.586 -0.260 RESID 37 (R): C 175.564 175.564 175.118 0.446 RESID 37 (R): CA 56.138 56.138 55.430 0.708 RESID 37 (R): CB 30.744 30.744 32.706 -1.962 RESID 37 (R): H 8.385 8.385 8.503 -0.118 N HA C CA CB H RESID 3 (Q): 2.054 -0.047 0.272 0.292 0.031 0.326 RESID 4 (Q): -1.600 -0.250 -0.670 1.018 -1.303 0.014 RESID 5 (E): -1.230 0.241 -0.662 -2.098 1.037 -0.533 RESID 6 (S): 5.537 0.297 0.259 -1.952 1.431 -0.025 RESID 7 (S): -0.743 -0.259 0.015 0.345 0.050 0.273 RESID 8 (Q): -1.670 -0.058 -0.070 0.259 0.165 -0.609 RESID 9 (Y): 1.052 0.304 -0.707 -0.110 1.759 0.586 RESID 10 (I): 3.996 -0.463 0.157 0.952 -1.241 0.292 RESID 11 (H): 7.863 0.084 -0.610 0.595 0.446 0.378 RESID 12 (C): 5.064 -0.061 1.213 -0.513 1.948 -0.072 RESID 13 (E): 1.518 -0.211 0.065 -0.200 0.045 0.141 RESID 14 (N): 4.506 -0.254 0.572 1.833 -0.632 1.111 RESID 15 (C): 1.907 0.066 1.000 0.642 4.134 0.531 RESID 16 (G): 2.756 ----- -0.424 0.289 ----- -0.515 RESID 17 (R): 1.235 -0.264 -0.158 1.831 -1.507 0.603 RESID 18 (D): -6.250 0.348 0.387 -1.528 0.894 -0.430 RESID 19 (V): -2.517 -0.271 -0.320 0.064 -4.917 0.236 RESID 20 (S): -0.528 -0.005 1.601 -0.203 0.410 0.566 RESID 21 (A): 0.503 -0.065 1.115 0.690 -0.388 -0.247 RESID 22 (N): -1.072 0.047 -0.596 -0.008 -1.315 0.085 RESID 23 (R): -0.740 0.376 -1.066 -1.965 -0.224 0.305 RESID 24 (L): 1.882 -0.149 -0.520 0.859 1.245 -0.771 RESID 25 (A): -0.712 0.144 1.787 0.651 -0.251 0.547 RESID 26 (A): -0.170 0.060 1.226 -0.166 0.129 0.195 RESID 27 (H): -0.999 -0.050 0.298 0.621 -1.183 0.167 RESID 28 (L): -0.708 0.054 -0.491 0.212 1.006 0.437 RESID 29 (Q): -2.515 0.063 -0.864 -0.268 0.553 -0.596 RESID 30 (R): -4.316 0.105 -1.677 -2.010 0.834 -0.865 RESID 31 (C): 4.765 -0.287 0.174 -0.343 3.518 0.170 RESID 32 (L): -1.913 0.050 -0.354 -2.087 0.746 -0.308 RESID 33 (S): -0.455 0.230 -0.876 -2.239 0.279 -0.379 RESID 34 (R): 4.831 -0.057 0.152 0.763 -0.122 -0.028 RESID 35 (G): 0.463 ----- -0.143 -0.251 ----- 0.466 RESID 36 (A): -0.336 -0.208 1.077 0.789 0.683 0.720 RESID 37 (R): -1.292 -0.260 0.446 0.708 -1.962 -0.118 DATA CS_STAT_INFO N RMS: 3.551 ppm Count: 36 Average Difference: -0.230 +/- 3.594 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 37 Average Difference: 0.002 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.803 ppm Count: 36 Average Difference: -0.079 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 36 Average Difference: 0.041 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.623 ppm Count: 34 Average Difference: -0.108 +/- 1.644 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 36 Average Difference: -0.045 +/- 0.495 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 121.204 -10.470 RESID 2 (K): C 176.984 176.984 176.778 0.206 RESID 2 (K): CA 56.647 56.647 56.719 -0.072 RESID 2 (K): CB 31.503 31.503 33.099 -1.596 RESID 2 (K): H 7.226 7.226 8.111 -0.885 RESID 3 (Q): N 122.422 122.422 119.581 2.841 RESID 3 (Q): HA 4.312 4.312 4.318 -0.006 RESID 3 (Q): C 176.145 176.145 175.604 0.541 RESID 3 (Q): CA 56.209 56.209 56.264 -0.056 RESID 3 (Q): CB 29.254 29.254 26.832 2.422 RESID 3 (Q): H 8.732 8.732 8.332 0.400 RESID 4 (Q): N 122.268 122.268 120.472 1.796 RESID 4 (Q): HA 4.304 4.304 4.398 -0.094 RESID 4 (Q): C 176.243 176.243 176.958 -0.715 RESID 4 (Q): CA 56.126 56.126 56.759 -0.633 RESID 4 (Q): CB 29.379 29.379 30.029 -0.650 RESID 4 (Q): H 8.578 8.578 8.232 0.346 RESID 5 (E): N 123.075 123.075 120.619 2.456 RESID 5 (E): HA 4.322 4.322 4.463 -0.141 RESID 5 (E): C 176.781 176.781 175.681 1.100 RESID 5 (E): CA 56.832 56.832 55.127 1.705 RESID 5 (E): CB 30.385 30.385 28.628 1.757 RESID 5 (E): H 8.617 8.617 8.310 0.307 RESID 6 (S): N 117.046 117.046 116.854 0.192 RESID 6 (S): HA 4.461 4.461 4.444 0.017 RESID 6 (S): C 174.711 174.711 174.339 0.372 RESID 6 (S): CA 58.583 58.583 58.511 0.072 RESID 6 (S): CB 63.690 63.690 63.777 -0.087 RESID 6 (S): H 8.503 8.503 7.683 0.820 RESID 7 (S): N 117.960 117.960 117.028 0.932 RESID 7 (S): HA 4.471 4.471 4.614 -0.143 RESID 7 (S): C 174.236 174.236 173.918 0.318 RESID 7 (S): CA 58.431 58.431 58.611 -0.180 RESID 7 (S): CB 63.835 63.835 62.206 1.629 RESID 7 (S): H 8.425 8.425 8.751 -0.326 RESID 8 (Q): N 121.998 121.998 124.622 -2.624 RESID 8 (Q): HA 4.306 4.306 4.420 -0.114 RESID 8 (Q): C 175.259 175.259 174.023 1.236 RESID 8 (Q): CA 56.138 56.138 54.988 1.150 RESID 8 (Q): CB 29.547 29.547 30.493 -0.946 RESID 8 (Q): H 8.348 8.348 7.952 0.396 RESID 9 (Y): N 121.036 121.036 119.523 1.513 RESID 9 (Y): HA 4.867 4.867 4.951 -0.084 RESID 9 (Y): C 174.903 174.903 175.506 -0.603 RESID 9 (Y): CA 57.382 57.382 56.864 0.518 RESID 9 (Y): CB 41.064 41.064 40.189 0.875 RESID 9 (Y): H 8.488 8.488 7.725 0.763 RESID 10 (I): N 123.035 123.035 117.999 5.036 RESID 10 (I): HA 4.324 4.324 4.703 -0.379 RESID 10 (I): C 174.394 174.394 174.306 0.088 RESID 10 (I): CA 59.411 59.411 58.455 0.956 RESID 10 (I): CB 41.004 41.004 41.968 -0.964 RESID 10 (I): H 9.343 9.343 9.147 0.196 RESID 11 (H): N 125.687 125.687 122.153 3.534 RESID 11 (H): HA 4.816 4.816 4.541 0.275 RESID 11 (H): C 174.031 174.031 174.538 -0.507 RESID 11 (H): CA 55.856 55.856 56.906 -1.050 RESID 11 (H): CB 29.193 29.193 29.040 0.153 RESID 11 (H): H 8.818 8.818 8.470 0.348 RESID 12 (C): N 131.335 131.335 127.653 3.682 RESID 12 (C): HA 4.364 4.364 4.477 -0.113 RESID 12 (C): C 176.907 176.907 174.830 2.077 RESID 12 (C): CA 59.018 59.018 59.010 0.009 RESID 12 (C): CB 30.032 30.032 29.251 0.781 RESID 12 (C): H 8.843 8.843 8.596 0.247 RESID 13 (E): N 128.978 128.978 125.576 3.402 RESID 13 (E): HA 4.095 4.095 4.385 -0.290 RESID 13 (E): C 177.030 177.030 175.788 1.242 RESID 13 (E): CA 57.947 57.947 56.800 1.147 RESID 13 (E): CB 29.812 29.812 29.865 -0.053 RESID 13 (E): H 9.025 9.025 8.794 0.231 RESID 14 (N): N 120.688 120.688 117.743 2.945 RESID 14 (N): HA 4.640 4.640 4.831 -0.191 RESID 14 (N): C 175.730 175.730 176.026 -0.296 RESID 14 (N): CA 56.109 56.109 55.414 0.695 RESID 14 (N): CB 39.765 39.765 39.777 -0.012 RESID 14 (N): H 9.023 9.023 7.876 1.147 RESID 15 (C): N 115.137 115.137 115.295 -0.158 RESID 15 (C): HA 4.946 4.946 4.840 0.106 RESID 15 (C): C 176.727 176.727 175.211 1.516 RESID 15 (C): CA 57.767 57.767 57.078 0.689 RESID 15 (C): CB 32.823 32.823 28.505 4.318 RESID 15 (C): H 7.938 7.938 7.520 0.418 RESID 16 (G): N 114.177 114.177 109.877 4.300 RESID 16 (G): C 173.485 173.485 173.811 -0.326 RESID 16 (G): CA 46.430 46.430 45.435 0.995 RESID 16 (G): H 8.075 8.075 8.436 -0.361 RESID 17 (R): N 120.954 120.954 119.319 1.635 RESID 17 (R): HA 4.369 4.369 4.540 -0.171 RESID 17 (R): C 174.697 174.697 174.384 0.313 RESID 17 (R): CA 55.566 55.566 53.820 1.746 RESID 17 (R): CB 31.861 31.861 33.455 -1.593 RESID 17 (R): H 8.062 8.062 7.490 0.572 RESID 18 (D): N 120.404 120.404 125.536 -5.132 RESID 18 (D): HA 5.099 5.099 5.121 -0.022 RESID 18 (D): C 175.927 175.927 175.460 0.467 RESID 18 (D): CA 54.143 54.143 54.759 -0.616 RESID 18 (D): CB 41.350 41.350 40.901 0.449 RESID 18 (D): H 8.356 8.356 8.600 -0.244 RESID 19 (V): N 124.661 124.661 125.975 -1.314 RESID 19 (V): HA 4.204 4.204 4.490 -0.286 RESID 19 (V): C 175.123 175.123 175.705 -0.582 RESID 19 (V): CA 60.382 60.382 59.843 0.539 RESID 19 (V): CB 31.516 31.516 36.405 -4.889 RESID 19 (V): H 9.129 9.129 8.765 0.364 RESID 20 (S): N 122.596 122.596 120.937 1.659 RESID 20 (S): HA 3.983 3.983 4.093 -0.110 RESID 20 (S): C 176.940 176.940 175.858 1.082 RESID 20 (S): CA 59.360 59.360 59.775 -0.415 RESID 20 (S): CB 63.420 63.420 62.907 0.513 RESID 20 (S): H 8.898 8.898 8.940 -0.042 RESID 21 (A): N 128.126 128.126 130.132 -2.006 RESID 21 (A): HA 3.850 3.850 4.013 -0.163 RESID 21 (A): C 179.819 179.819 179.303 0.516 RESID 21 (A): CA 56.077 56.077 55.222 0.855 RESID 21 (A): CB 18.308 18.308 18.693 -0.385 RESID 21 (A): H 8.686 8.686 9.159 -0.473 RESID 22 (N): N 113.584 113.584 115.991 -2.407 RESID 22 (N): HA 4.558 4.558 4.488 0.070 RESID 22 (N): C 175.865 175.865 176.512 -0.647 RESID 22 (N): CA 54.690 54.690 55.093 -0.403 RESID 22 (N): CB 37.302 37.302 38.811 -1.509 RESID 22 (N): H 8.473 8.473 8.427 0.046 RESID 23 (R): N 118.561 118.561 118.460 0.101 RESID 23 (R): HA 4.755 4.755 4.564 0.191 RESID 23 (R): C 176.766 176.766 176.813 -0.047 RESID 23 (R): CA 54.877 54.877 54.395 0.482 RESID 23 (R): CB 30.697 30.697 30.479 0.218 RESID 23 (R): H 7.861 7.861 7.523 0.338 RESID 24 (L): N 123.208 123.208 122.019 1.189 RESID 24 (L): HA 3.992 3.992 4.227 -0.235 RESID 24 (L): C 177.439 177.439 177.771 -0.332 RESID 24 (L): CA 58.645 58.645 57.509 1.136 RESID 24 (L): CB 42.396 42.396 41.337 1.059 RESID 24 (L): H 7.303 7.303 7.566 -0.263 RESID 25 (A): N 121.192 121.192 121.749 -0.557 RESID 25 (A): HA 4.057 4.057 3.912 0.145 RESID 25 (A): C 181.067 181.067 179.070 1.997 RESID 25 (A): CA 56.071 56.071 55.503 0.568 RESID 25 (A): CB 17.307 17.307 17.625 -0.318 RESID 25 (A): H 8.830 8.830 8.540 0.290 RESID 26 (A): N 120.783 120.783 120.742 0.041 RESID 26 (A): HA 4.143 4.143 4.014 0.129 RESID 26 (A): C 180.834 180.834 179.546 1.288 RESID 26 (A): CA 54.660 54.660 54.804 -0.144 RESID 26 (A): CB 18.136 18.136 18.241 -0.105 RESID 26 (A): H 8.277 8.277 8.026 0.251 RESID 27 (H): N 118.675 118.675 119.629 -0.954 RESID 27 (H): HA 4.204 4.204 4.289 -0.085 RESID 27 (H): C 177.857 177.857 177.635 0.222 RESID 27 (H): CA 60.382 60.382 59.646 0.736 RESID 27 (H): CB 28.752 28.752 29.979 -1.227 RESID 27 (H): H 8.395 8.395 8.206 0.189 RESID 28 (L): N 119.169 119.169 119.731 -0.562 RESID 28 (L): HA 3.974 3.974 3.874 0.100 RESID 28 (L): C 178.536 178.536 179.048 -0.512 RESID 28 (L): CA 57.828 57.828 57.837 -0.009 RESID 28 (L): CB 41.805 41.805 40.766 1.039 RESID 28 (L): H 9.074 9.074 8.716 0.358 RESID 29 (Q): N 115.830 115.830 119.145 -3.315 RESID 29 (Q): HA 3.992 3.992 3.945 0.047 RESID 29 (Q): C 177.830 177.830 178.799 -0.969 RESID 29 (Q): CA 58.645 58.645 58.956 -0.311 RESID 29 (Q): CB 28.577 28.577 27.927 0.650 RESID 29 (Q): H 7.415 7.415 8.148 -0.733 RESID 30 (R): N 115.848 115.848 118.681 -2.833 RESID 30 (R): HA 4.261 4.261 4.140 0.121 RESID 30 (R): C 176.758 176.758 177.609 -0.851 RESID 30 (R): CA 57.052 57.052 58.291 -1.239 RESID 30 (R): CB 31.269 31.269 29.723 1.546 RESID 30 (R): H 7.012 7.012 7.943 -0.931 RESID 31 (C): N 124.554 124.554 117.784 6.770 RESID 31 (C): HA 3.851 3.851 4.291 -0.440 RESID 31 (C): C 176.727 176.727 176.425 0.302 RESID 31 (C): CA 62.250 62.250 60.920 1.330 RESID 31 (C): CB 29.465 29.465 27.365 2.100 RESID 31 (C): H 8.560 8.560 7.968 0.592 RESID 32 (L): N 118.200 118.200 117.367 0.833 RESID 32 (L): HA 4.242 4.242 4.465 -0.223 RESID 32 (L): C 178.436 178.436 178.294 0.142 RESID 32 (L): CA 55.601 55.601 55.410 0.191 RESID 32 (L): CB 41.807 41.807 41.218 0.589 RESID 32 (L): H 8.062 8.062 8.382 -0.320 RESID 33 (S): N 114.569 114.569 113.916 0.653 RESID 33 (S): HA 4.342 4.342 4.399 -0.057 RESID 33 (S): C 175.194 175.194 174.103 1.091 RESID 33 (S): CA 59.105 59.105 58.900 0.205 RESID 33 (S): CB 63.650 63.650 63.536 0.114 RESID 33 (S): H 7.729 7.729 7.926 -0.197 RESID 34 (R): N 122.654 122.654 119.489 3.165 RESID 34 (R): HA 4.329 4.329 4.559 -0.230 RESID 34 (R): C 177.113 177.113 176.753 0.360 RESID 34 (R): CA 56.723 56.723 54.995 1.728 RESID 34 (R): CB 30.511 30.511 31.349 -0.838 RESID 34 (R): H 8.169 8.169 7.278 0.891 RESID 35 (G): N 109.282 109.282 107.406 1.876 RESID 35 (G): C 173.740 173.740 173.661 0.079 RESID 35 (G): CA 45.191 45.191 45.352 -0.161 RESID 35 (G): H 8.276 8.276 8.447 -0.171 RESID 36 (A): N 124.053 124.053 121.911 2.142 RESID 36 (A): HA 4.339 4.339 4.470 -0.131 RESID 36 (A): C 177.828 177.828 175.521 2.307 RESID 36 (A): CA 52.477 52.477 51.266 1.211 RESID 36 (A): CB 19.444 19.444 20.485 -1.041 RESID 36 (A): H 8.212 8.212 7.391 0.821 RESID 37 (R): N 121.278 121.278 119.763 1.515 RESID 37 (R): HA 4.326 4.326 4.199 0.127 RESID 37 (R): C 175.564 175.564 175.931 -0.367 RESID 37 (R): CA 56.138 56.138 56.437 -0.299 RESID 37 (R): CB 30.744 30.744 30.713 0.031 RESID 37 (R): H 8.385 8.385 8.292 0.093 N HA C CA CB H RESID 3 (Q): 2.841 -0.006 0.541 -0.056 2.422 0.400 RESID 4 (Q): 1.796 -0.094 -0.715 -0.633 -0.650 0.346 RESID 5 (E): 2.456 -0.141 1.100 1.705 1.757 0.307 RESID 6 (S): 0.192 0.017 0.372 0.072 -0.087 0.820 RESID 7 (S): 0.932 -0.143 0.318 -0.180 1.629 -0.326 RESID 8 (Q): -2.624 -0.114 1.236 1.150 -0.946 0.396 RESID 9 (Y): 1.513 -0.084 -0.603 0.518 0.875 0.763 RESID 10 (I): 5.036 -0.379 0.088 0.956 -0.964 0.196 RESID 11 (H): 3.534 0.275 -0.507 -1.050 0.153 0.348 RESID 12 (C): 3.682 -0.113 2.077 0.009 0.781 0.247 RESID 13 (E): 3.402 -0.290 1.242 1.147 -0.053 0.231 RESID 14 (N): 2.945 -0.191 -0.296 0.695 -0.012 1.147 RESID 15 (C): -0.158 0.106 1.516 0.689 4.318 0.418 RESID 16 (G): 4.300 ----- -0.326 0.995 ----- -0.361 RESID 17 (R): 1.635 -0.171 0.313 1.746 -1.593 0.572 RESID 18 (D): -5.132 -0.022 0.467 -0.616 0.449 -0.244 RESID 19 (V): -1.314 -0.286 -0.582 0.539 -4.889 0.364 RESID 20 (S): 1.659 -0.110 1.082 -0.415 0.513 -0.042 RESID 21 (A): -2.006 -0.163 0.516 0.855 -0.385 -0.473 RESID 22 (N): -2.407 0.070 -0.647 -0.403 -1.509 0.046 RESID 23 (R): 0.101 0.191 -0.047 0.482 0.218 0.338 RESID 24 (L): 1.189 -0.235 -0.332 1.136 1.059 -0.263 RESID 25 (A): -0.557 0.145 1.997 0.568 -0.318 0.290 RESID 26 (A): 0.041 0.129 1.288 -0.144 -0.105 0.251 RESID 27 (H): -0.954 -0.085 0.222 0.736 -1.227 0.189 RESID 28 (L): -0.562 0.100 -0.512 -0.009 1.039 0.358 RESID 29 (Q): -3.315 0.047 -0.969 -0.311 0.650 -0.733 RESID 30 (R): -2.833 0.121 -0.851 -1.239 1.546 -0.931 RESID 31 (C): 6.770 -0.440 0.302 1.330 2.100 0.592 RESID 32 (L): 0.833 -0.223 0.142 0.191 0.589 -0.320 RESID 33 (S): 0.653 -0.057 1.091 0.205 0.114 -0.197 RESID 34 (R): 3.165 -0.230 0.360 1.728 -0.838 0.891 RESID 35 (G): 1.876 ----- 0.079 -0.161 ----- -0.171 RESID 36 (A): 2.142 -0.131 2.307 1.211 -1.041 0.821 RESID 37 (R): 1.515 0.127 -0.367 -0.299 0.031 0.093 DATA CS_STAT_INFO N RMS: 3.162 ppm Count: 36 Average Difference: -0.608 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 37 Average Difference: 0.035 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 36 Average Difference: -0.336 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 0.841 ppm Count: 36 Average Difference: -0.363 +/- 0.769 ppm DATA CS_STAT_INFO CB RMS: 1.525 ppm Count: 34 Average Difference: -0.119 +/- 1.543 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 36 Average Difference: -0.152 +/- 0.489 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 119.147 -8.413 RESID 2 (K): C 176.984 176.984 175.464 1.520 RESID 2 (K): CA 56.647 56.647 56.738 -0.091 RESID 2 (K): CB 31.503 31.503 31.785 -0.282 RESID 2 (K): H 7.226 7.226 8.351 -1.125 RESID 3 (Q): N 122.422 122.422 114.657 7.765 RESID 3 (Q): HA 4.312 4.312 4.041 0.271 RESID 3 (Q): C 176.145 176.145 175.853 0.292 RESID 3 (Q): CA 56.209 56.209 56.802 -0.593 RESID 3 (Q): CB 29.254 29.254 27.705 1.549 RESID 3 (Q): H 8.732 8.732 8.043 0.689 RESID 4 (Q): N 122.268 122.268 121.248 1.020 RESID 4 (Q): HA 4.304 4.304 4.336 -0.032 RESID 4 (Q): C 176.243 176.243 175.540 0.703 RESID 4 (Q): CA 56.126 56.126 55.855 0.271 RESID 4 (Q): CB 29.379 29.379 27.940 1.439 RESID 4 (Q): H 8.578 8.578 8.524 0.054 RESID 5 (E): N 123.075 123.075 125.606 -2.531 RESID 5 (E): HA 4.322 4.322 4.377 -0.055 RESID 5 (E): C 176.781 176.781 176.188 0.593 RESID 5 (E): CA 56.832 56.832 56.755 0.077 RESID 5 (E): CB 30.385 30.385 30.428 -0.043 RESID 5 (E): H 8.617 8.617 8.248 0.369 RESID 6 (S): N 117.046 117.046 115.412 1.634 RESID 6 (S): HA 4.461 4.461 4.660 -0.199 RESID 6 (S): C 174.711 174.711 174.079 0.632 RESID 6 (S): CA 58.583 58.583 58.050 0.533 RESID 6 (S): CB 63.690 63.690 63.320 0.370 RESID 6 (S): H 8.503 8.503 8.441 0.062 RESID 7 (S): N 117.960 117.960 118.009 -0.049 RESID 7 (S): HA 4.471 4.471 4.629 -0.158 RESID 7 (S): C 174.236 174.236 172.873 1.363 RESID 7 (S): CA 58.431 58.431 58.803 -0.372 RESID 7 (S): CB 63.835 63.835 64.486 -0.651 RESID 7 (S): H 8.425 8.425 8.199 0.226 RESID 8 (Q): N 121.998 121.998 120.037 1.961 RESID 8 (Q): HA 4.306 4.306 4.389 -0.083 RESID 8 (Q): C 175.259 175.259 173.900 1.359 RESID 8 (Q): CA 56.138 56.138 55.352 0.786 RESID 8 (Q): CB 29.547 29.547 30.748 -1.201 RESID 8 (Q): H 8.348 8.348 8.369 -0.021 RESID 9 (Y): N 121.036 121.036 120.161 0.875 RESID 9 (Y): HA 4.867 4.867 4.958 -0.091 RESID 9 (Y): C 174.903 174.903 175.634 -0.731 RESID 9 (Y): CA 57.382 57.382 57.733 -0.351 RESID 9 (Y): CB 41.064 41.064 40.230 0.834 RESID 9 (Y): H 8.488 8.488 7.557 0.931 RESID 10 (I): N 123.035 123.035 119.816 3.219 RESID 10 (I): HA 4.324 4.324 4.546 -0.222 RESID 10 (I): C 174.394 174.394 174.199 0.195 RESID 10 (I): CA 59.411 59.411 58.868 0.543 RESID 10 (I): CB 41.004 41.004 43.073 -2.069 RESID 10 (I): H 9.343 9.343 9.076 0.267 RESID 11 (H): N 125.687 125.687 125.554 0.133 RESID 11 (H): HA 4.816 4.816 4.664 0.152 RESID 11 (H): C 174.031 174.031 174.609 -0.578 RESID 11 (H): CA 55.856 55.856 57.130 -1.274 RESID 11 (H): CB 29.193 29.193 29.309 -0.116 RESID 11 (H): H 8.818 8.818 8.458 0.360 RESID 12 (C): N 131.335 131.335 128.141 3.194 RESID 12 (C): HA 4.364 4.364 4.392 -0.028 RESID 12 (C): C 176.907 176.907 174.980 1.927 RESID 12 (C): CA 59.018 59.018 58.915 0.103 RESID 12 (C): CB 30.032 30.032 28.639 1.393 RESID 12 (C): H 8.843 8.843 8.850 -0.007 RESID 13 (E): N 128.978 128.978 126.390 2.588 RESID 13 (E): HA 4.095 4.095 4.214 -0.119 RESID 13 (E): C 177.030 177.030 177.935 -0.905 RESID 13 (E): CA 57.947 57.947 58.739 -0.792 RESID 13 (E): CB 29.812 29.812 29.883 -0.071 RESID 13 (E): H 9.025 9.025 8.866 0.159 RESID 14 (N): N 120.688 120.688 117.105 3.583 RESID 14 (N): HA 4.640 4.640 4.765 -0.125 RESID 14 (N): C 175.730 175.730 176.037 -0.307 RESID 14 (N): CA 56.109 56.109 55.442 0.667 RESID 14 (N): CB 39.765 39.765 39.599 0.166 RESID 14 (N): H 9.023 9.023 7.906 1.117 RESID 15 (C): N 115.137 115.137 111.164 3.973 RESID 15 (C): HA 4.946 4.946 4.923 0.023 RESID 15 (C): C 176.727 176.727 175.348 1.379 RESID 15 (C): CA 57.767 57.767 57.191 0.576 RESID 15 (C): CB 32.823 32.823 28.303 4.520 RESID 15 (C): H 7.938 7.938 7.462 0.476 RESID 16 (G): N 114.177 114.177 111.123 3.054 RESID 16 (G): C 173.485 173.485 173.505 -0.020 RESID 16 (G): CA 46.430 46.430 45.749 0.681 RESID 16 (G): H 8.075 8.075 7.961 0.114 RESID 17 (R): N 120.954 120.954 119.448 1.506 RESID 17 (R): HA 4.369 4.369 4.548 -0.179 RESID 17 (R): C 174.697 174.697 174.370 0.327 RESID 17 (R): CA 55.566 55.566 54.151 1.415 RESID 17 (R): CB 31.861 31.861 33.285 -1.424 RESID 17 (R): H 8.062 8.062 7.263 0.799 RESID 18 (D): N 120.404 120.404 126.741 -6.337 RESID 18 (D): HA 5.099 5.099 4.822 0.277 RESID 18 (D): C 175.927 175.927 175.130 0.797 RESID 18 (D): CA 54.143 54.143 54.850 -0.707 RESID 18 (D): CB 41.350 41.350 40.276 1.074 RESID 18 (D): H 8.356 8.356 8.616 -0.260 RESID 19 (V): N 124.661 124.661 125.970 -1.309 RESID 19 (V): HA 4.204 4.204 4.478 -0.274 RESID 19 (V): C 175.123 175.123 175.125 -0.002 RESID 19 (V): CA 60.382 60.382 60.186 0.196 RESID 19 (V): CB 31.516 31.516 35.933 -4.417 RESID 19 (V): H 9.129 9.129 8.712 0.417 RESID 20 (S): N 122.596 122.596 118.221 4.375 RESID 20 (S): HA 3.983 3.983 4.359 -0.376 RESID 20 (S): C 176.940 176.940 174.854 2.086 RESID 20 (S): CA 59.360 59.360 58.694 0.666 RESID 20 (S): CB 63.420 63.420 63.840 -0.420 RESID 20 (S): H 8.898 8.898 8.655 0.243 RESID 21 (A): N 128.126 128.126 128.391 -0.265 RESID 21 (A): HA 3.850 3.850 4.103 -0.253 RESID 21 (A): C 179.819 179.819 179.809 0.010 RESID 21 (A): CA 56.077 56.077 54.665 1.412 RESID 21 (A): CB 18.308 18.308 18.964 -0.656 RESID 21 (A): H 8.686 8.686 8.997 -0.311 RESID 22 (N): N 113.584 113.584 116.256 -2.672 RESID 22 (N): HA 4.558 4.558 4.562 -0.004 RESID 22 (N): C 175.865 175.865 176.191 -0.326 RESID 22 (N): CA 54.690 54.690 54.822 -0.132 RESID 22 (N): CB 37.302 37.302 38.784 -1.482 RESID 22 (N): H 8.473 8.473 7.839 0.634 RESID 23 (R): N 118.561 118.561 118.260 0.301 RESID 23 (R): HA 4.755 4.755 4.522 0.233 RESID 23 (R): C 176.766 176.766 176.545 0.221 RESID 23 (R): CA 54.877 54.877 55.385 -0.508 RESID 23 (R): CB 30.697 30.697 30.586 0.111 RESID 23 (R): H 7.861 7.861 7.371 0.490 RESID 24 (L): N 123.208 123.208 122.075 1.133 RESID 24 (L): HA 3.992 3.992 4.216 -0.224 RESID 24 (L): C 177.439 177.439 177.975 -0.536 RESID 24 (L): CA 58.645 58.645 57.611 1.034 RESID 24 (L): CB 42.396 42.396 41.424 0.972 RESID 24 (L): H 7.303 7.303 7.390 -0.087 RESID 25 (A): N 121.192 121.192 121.583 -0.391 RESID 25 (A): HA 4.057 4.057 3.979 0.078 RESID 25 (A): C 181.067 181.067 179.123 1.944 RESID 25 (A): CA 56.071 56.071 55.367 0.704 RESID 25 (A): CB 17.307 17.307 17.726 -0.419 RESID 25 (A): H 8.830 8.830 8.537 0.293 RESID 26 (A): N 120.783 120.783 120.914 -0.131 RESID 26 (A): HA 4.143 4.143 4.018 0.125 RESID 26 (A): C 180.834 180.834 179.521 1.313 RESID 26 (A): CA 54.660 54.660 54.786 -0.126 RESID 26 (A): CB 18.136 18.136 18.262 -0.126 RESID 26 (A): H 8.277 8.277 8.065 0.212 RESID 27 (H): N 118.675 118.675 119.476 -0.801 RESID 27 (H): HA 4.204 4.204 4.302 -0.098 RESID 27 (H): C 177.857 177.857 177.559 0.298 RESID 27 (H): CA 60.382 60.382 59.670 0.712 RESID 27 (H): CB 28.752 28.752 30.011 -1.259 RESID 27 (H): H 8.395 8.395 8.294 0.101 RESID 28 (L): N 119.169 119.169 120.065 -0.896 RESID 28 (L): HA 3.974 3.974 3.926 0.048 RESID 28 (L): C 178.536 178.536 179.029 -0.493 RESID 28 (L): CA 57.828 57.828 57.700 0.128 RESID 28 (L): CB 41.805 41.805 40.709 1.095 RESID 28 (L): H 9.074 9.074 8.594 0.480 RESID 29 (Q): N 115.830 115.830 118.839 -3.009 RESID 29 (Q): HA 3.992 3.992 3.972 0.020 RESID 29 (Q): C 177.830 177.830 178.916 -1.086 RESID 29 (Q): CA 58.645 58.645 58.779 -0.134 RESID 29 (Q): CB 28.577 28.577 28.018 0.558 RESID 29 (Q): H 7.415 7.415 8.057 -0.642 RESID 30 (R): N 115.848 115.848 120.470 -4.622 RESID 30 (R): HA 4.261 4.261 4.129 0.132 RESID 30 (R): C 176.758 176.758 178.225 -1.467 RESID 30 (R): CA 57.052 57.052 58.380 -1.328 RESID 30 (R): CB 31.269 31.269 29.903 1.366 RESID 30 (R): H 7.012 7.012 7.780 -0.768 RESID 31 (C): N 124.554 124.554 117.935 6.619 RESID 31 (C): HA 3.851 3.851 4.043 -0.192 RESID 31 (C): C 176.727 176.727 176.857 -0.130 RESID 31 (C): CA 62.250 62.250 61.967 0.284 RESID 31 (C): CB 29.465 29.465 26.599 2.866 RESID 31 (C): H 8.560 8.560 8.101 0.459 RESID 32 (L): N 118.200 118.200 117.448 0.752 RESID 32 (L): HA 4.242 4.242 4.357 -0.115 RESID 32 (L): C 178.436 178.436 179.100 -0.664 RESID 32 (L): CA 55.601 55.601 56.574 -0.973 RESID 32 (L): CB 41.807 41.807 42.438 -0.631 RESID 32 (L): H 8.062 8.062 8.620 -0.558 RESID 33 (S): N 114.569 114.569 115.181 -0.612 RESID 33 (S): HA 4.342 4.342 4.237 0.105 RESID 33 (S): C 175.194 175.194 176.058 -0.864 RESID 33 (S): CA 59.105 59.105 60.664 -1.559 RESID 33 (S): CB 63.650 63.650 62.930 0.720 RESID 33 (S): H 7.729 7.729 7.954 -0.225 RESID 34 (R): N 122.654 122.654 118.822 3.832 RESID 34 (R): HA 4.329 4.329 4.355 -0.026 RESID 34 (R): C 177.113 177.113 175.944 1.169 RESID 34 (R): CA 56.723 56.723 56.895 -0.172 RESID 34 (R): CB 30.511 30.511 31.485 -0.974 RESID 34 (R): H 8.169 8.169 7.658 0.511 RESID 35 (G): N 109.282 109.282 106.284 2.998 RESID 35 (G): C 173.740 173.740 172.346 1.394 RESID 35 (G): CA 45.191 45.191 44.637 0.554 RESID 35 (G): H 8.276 8.276 7.586 0.690 RESID 36 (A): N 124.053 124.053 122.572 1.481 RESID 36 (A): HA 4.339 4.339 4.819 -0.480 RESID 36 (A): C 177.828 177.828 176.608 1.220 RESID 36 (A): CA 52.477 52.477 51.427 1.050 RESID 36 (A): CB 19.444 19.444 20.872 -1.428 RESID 36 (A): H 8.212 8.212 8.224 -0.012 RESID 37 (R): N 121.278 121.278 119.816 1.462 RESID 37 (R): HA 4.326 4.326 4.459 -0.133 RESID 37 (R): C 175.564 175.564 176.062 -0.498 RESID 37 (R): CA 56.138 56.138 56.030 0.108 RESID 37 (R): CB 30.744 30.744 30.695 0.049 RESID 37 (R): H 8.385 8.385 8.663 -0.278 N HA C CA CB H RESID 3 (Q): 7.765 0.271 0.292 -0.593 1.549 0.689 RESID 4 (Q): 1.020 -0.032 0.703 0.271 1.439 0.054 RESID 5 (E): -2.531 -0.055 0.593 0.077 -0.043 0.369 RESID 6 (S): 1.634 -0.199 0.632 0.533 0.370 0.062 RESID 7 (S): -0.049 -0.158 1.363 -0.372 -0.651 0.226 RESID 8 (Q): 1.961 -0.083 1.359 0.786 -1.201 -0.021 RESID 9 (Y): 0.875 -0.091 -0.731 -0.351 0.834 0.931 RESID 10 (I): 3.219 -0.222 0.195 0.543 -2.069 0.267 RESID 11 (H): 0.133 0.152 -0.578 -1.274 -0.116 0.360 RESID 12 (C): 3.194 -0.028 1.927 0.103 1.393 -0.007 RESID 13 (E): 2.588 -0.119 -0.905 -0.792 -0.071 0.159 RESID 14 (N): 3.583 -0.125 -0.307 0.667 0.166 1.117 RESID 15 (C): 3.973 0.023 1.379 0.576 4.520 0.476 RESID 16 (G): 3.054 ----- -0.020 0.681 ----- 0.114 RESID 17 (R): 1.506 -0.179 0.327 1.415 -1.424 0.799 RESID 18 (D): -6.337 0.277 0.797 -0.707 1.074 -0.260 RESID 19 (V): -1.309 -0.274 -0.002 0.196 -4.417 0.417 RESID 20 (S): 4.375 -0.376 2.086 0.666 -0.420 0.243 RESID 21 (A): -0.265 -0.253 0.010 1.412 -0.656 -0.311 RESID 22 (N): -2.672 -0.004 -0.326 -0.132 -1.482 0.634 RESID 23 (R): 0.301 0.233 0.221 -0.508 0.111 0.490 RESID 24 (L): 1.133 -0.224 -0.536 1.034 0.972 -0.087 RESID 25 (A): -0.391 0.078 1.944 0.704 -0.419 0.293 RESID 26 (A): -0.131 0.125 1.313 -0.126 -0.126 0.212 RESID 27 (H): -0.801 -0.098 0.298 0.712 -1.259 0.101 RESID 28 (L): -0.896 0.048 -0.493 0.128 1.095 0.480 RESID 29 (Q): -3.009 0.020 -1.086 -0.134 0.558 -0.642 RESID 30 (R): -4.622 0.132 -1.467 -1.328 1.366 -0.768 RESID 31 (C): 6.619 -0.192 -0.130 0.284 2.866 0.459 RESID 32 (L): 0.752 -0.115 -0.664 -0.973 -0.631 -0.558 RESID 33 (S): -0.612 0.105 -0.864 -1.559 0.720 -0.225 RESID 34 (R): 3.832 -0.026 1.169 -0.172 -0.974 0.511 RESID 35 (G): 2.998 ----- 1.394 0.554 ----- 0.690 RESID 36 (A): 1.481 -0.480 1.220 1.050 -1.428 -0.012 RESID 37 (R): 1.462 -0.133 -0.498 0.108 0.049 -0.278 DATA CS_STAT_INFO N RMS: 3.282 ppm Count: 36 Average Difference: -0.706 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 37 Average Difference: 0.016 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 36 Average Difference: -0.337 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 0.735 ppm Count: 36 Average Difference: -0.094 +/- 0.739 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 34 Average Difference: -0.042 +/- 1.534 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 36 Average Difference: -0.163 +/- 0.478 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 120.597 -9.863 RESID 2 (K): C 176.984 176.984 175.589 1.395 RESID 2 (K): CA 56.647 56.647 57.309 -0.662 RESID 2 (K): CB 31.503 31.503 31.708 -0.205 RESID 2 (K): H 7.226 7.226 8.517 -1.291 RESID 3 (Q): N 122.422 122.422 120.207 2.215 RESID 3 (Q): HA 4.312 4.312 4.297 0.015 RESID 3 (Q): C 176.145 176.145 175.544 0.601 RESID 3 (Q): CA 56.209 56.209 56.331 -0.122 RESID 3 (Q): CB 29.254 29.254 28.661 0.593 RESID 3 (Q): H 8.732 8.732 7.989 0.743 RESID 4 (Q): N 122.268 122.268 126.177 -3.909 RESID 4 (Q): HA 4.304 4.304 4.322 -0.018 RESID 4 (Q): C 176.243 176.243 176.912 -0.669 RESID 4 (Q): CA 56.126 56.126 56.139 -0.013 RESID 4 (Q): CB 29.379 29.379 30.047 -0.669 RESID 4 (Q): H 8.578 8.578 8.682 -0.104 RESID 5 (E): N 123.075 123.075 118.727 4.348 RESID 5 (E): HA 4.322 4.322 4.007 0.315 RESID 5 (E): C 176.781 176.781 176.188 0.593 RESID 5 (E): CA 56.832 56.832 58.214 -1.382 RESID 5 (E): CB 30.385 30.385 28.427 1.958 RESID 5 (E): H 8.617 8.617 8.949 -0.332 RESID 6 (S): N 117.046 117.046 119.607 -2.561 RESID 6 (S): HA 4.461 4.461 4.755 -0.294 RESID 6 (S): C 174.711 174.711 173.392 1.319 RESID 6 (S): CA 58.583 58.583 58.534 0.049 RESID 6 (S): CB 63.690 63.690 63.977 -0.287 RESID 6 (S): H 8.503 8.503 8.279 0.224 RESID 7 (S): N 117.960 117.960 119.701 -1.741 RESID 7 (S): HA 4.471 4.471 4.931 -0.460 RESID 7 (S): C 174.236 174.236 173.455 0.781 RESID 7 (S): CA 58.431 58.431 59.188 -0.757 RESID 7 (S): CB 63.835 63.835 64.835 -1.000 RESID 7 (S): H 8.425 8.425 8.168 0.257 RESID 8 (Q): N 121.998 121.998 123.316 -1.318 RESID 8 (Q): HA 4.306 4.306 4.427 -0.121 RESID 8 (Q): C 175.259 175.259 173.446 1.813 RESID 8 (Q): CA 56.138 56.138 55.699 0.439 RESID 8 (Q): CB 29.547 29.547 30.322 -0.774 RESID 8 (Q): H 8.348 8.348 8.347 0.001 RESID 9 (Y): N 121.036 121.036 119.409 1.627 RESID 9 (Y): HA 4.867 4.867 4.934 -0.067 RESID 9 (Y): C 174.903 174.903 175.858 -0.955 RESID 9 (Y): CA 57.382 57.382 56.555 0.827 RESID 9 (Y): CB 41.064 41.064 40.277 0.787 RESID 9 (Y): H 8.488 8.488 7.821 0.667 RESID 10 (I): N 123.035 123.035 116.895 6.140 RESID 10 (I): HA 4.324 4.324 4.709 -0.385 RESID 10 (I): C 174.394 174.394 174.175 0.219 RESID 10 (I): CA 59.411 59.411 58.661 0.750 RESID 10 (I): CB 41.004 41.004 42.016 -1.012 RESID 10 (I): H 9.343 9.343 9.232 0.111 RESID 11 (H): N 125.687 125.687 122.491 3.196 RESID 11 (H): HA 4.816 4.816 4.700 0.116 RESID 11 (H): C 174.031 174.031 174.771 -0.740 RESID 11 (H): CA 55.856 55.856 57.277 -1.421 RESID 11 (H): CB 29.193 29.193 29.285 -0.092 RESID 11 (H): H 8.818 8.818 8.519 0.299 RESID 12 (C): N 131.335 131.335 127.854 3.481 RESID 12 (C): HA 4.364 4.364 4.541 -0.177 RESID 12 (C): C 176.907 176.907 174.860 2.047 RESID 12 (C): CA 59.018 59.018 59.020 -0.002 RESID 12 (C): CB 30.032 30.032 29.103 0.929 RESID 12 (C): H 8.843 8.843 8.746 0.097 RESID 13 (E): N 128.978 128.978 126.416 2.562 RESID 13 (E): HA 4.095 4.095 4.303 -0.208 RESID 13 (E): C 177.030 177.030 176.315 0.715 RESID 13 (E): CA 57.947 57.947 57.792 0.155 RESID 13 (E): CB 29.812 29.812 30.285 -0.473 RESID 13 (E): H 9.025 9.025 8.847 0.178 RESID 14 (N): N 120.688 120.688 118.336 2.352 RESID 14 (N): HA 4.640 4.640 4.613 0.027 RESID 14 (N): C 175.730 175.730 176.434 -0.704 RESID 14 (N): CA 56.109 56.109 55.553 0.556 RESID 14 (N): CB 39.765 39.765 39.060 0.704 RESID 14 (N): H 9.023 9.023 7.785 1.238 RESID 15 (C): N 115.137 115.137 114.697 0.440 RESID 15 (C): HA 4.946 4.946 4.761 0.185 RESID 15 (C): C 176.727 176.727 175.213 1.514 RESID 15 (C): CA 57.767 57.767 57.028 0.739 RESID 15 (C): CB 32.823 32.823 28.572 4.251 RESID 15 (C): H 7.938 7.938 7.498 0.440 RESID 16 (G): N 114.177 114.177 110.397 3.780 RESID 16 (G): C 173.485 173.485 173.729 -0.244 RESID 16 (G): CA 46.430 46.430 45.650 0.780 RESID 16 (G): H 8.075 8.075 8.258 -0.183 RESID 17 (R): N 120.954 120.954 118.997 1.957 RESID 17 (R): HA 4.369 4.369 4.513 -0.144 RESID 17 (R): C 174.697 174.697 174.166 0.531 RESID 17 (R): CA 55.566 55.566 54.112 1.454 RESID 17 (R): CB 31.861 31.861 33.305 -1.444 RESID 17 (R): H 8.062 8.062 7.441 0.621 RESID 18 (D): N 120.404 120.404 124.644 -4.240 RESID 18 (D): HA 5.099 5.099 4.896 0.203 RESID 18 (D): C 175.927 175.927 175.446 0.481 RESID 18 (D): CA 54.143 54.143 54.650 -0.507 RESID 18 (D): CB 41.350 41.350 40.529 0.821 RESID 18 (D): H 8.356 8.356 8.558 -0.202 RESID 19 (V): N 124.661 124.661 125.976 -1.315 RESID 19 (V): HA 4.204 4.204 4.444 -0.240 RESID 19 (V): C 175.123 175.123 175.920 -0.797 RESID 19 (V): CA 60.382 60.382 59.740 0.642 RESID 19 (V): CB 31.516 31.516 36.026 -4.510 RESID 19 (V): H 9.129 9.129 8.932 0.197 RESID 20 (S): N 122.596 122.596 121.586 1.010 RESID 20 (S): HA 3.983 3.983 3.879 0.104 RESID 20 (S): C 176.940 176.940 174.975 1.965 RESID 20 (S): CA 59.360 59.360 60.174 -0.814 RESID 20 (S): CB 63.420 63.420 63.044 0.376 RESID 20 (S): H 8.898 8.898 8.998 -0.100 RESID 21 (A): N 128.126 128.126 130.286 -2.160 RESID 21 (A): HA 3.850 3.850 3.953 -0.103 RESID 21 (A): C 179.819 179.819 179.769 0.050 RESID 21 (A): CA 56.077 56.077 55.424 0.653 RESID 21 (A): CB 18.308 18.308 18.663 -0.355 RESID 21 (A): H 8.686 8.686 9.154 -0.468 RESID 22 (N): N 113.584 113.584 115.870 -2.286 RESID 22 (N): HA 4.558 4.558 4.501 0.057 RESID 22 (N): C 175.865 175.865 176.589 -0.724 RESID 22 (N): CA 54.690 54.690 55.319 -0.629 RESID 22 (N): CB 37.302 37.302 38.632 -1.330 RESID 22 (N): H 8.473 8.473 8.350 0.123 RESID 23 (R): N 118.561 118.561 119.137 -0.576 RESID 23 (R): HA 4.755 4.755 4.428 0.327 RESID 23 (R): C 176.766 176.766 177.914 -1.148 RESID 23 (R): CA 54.877 54.877 55.895 -1.018 RESID 23 (R): CB 30.697 30.697 30.291 0.406 RESID 23 (R): H 7.861 7.861 7.444 0.417 RESID 24 (L): N 123.208 123.208 121.030 2.178 RESID 24 (L): HA 3.992 3.992 4.235 -0.243 RESID 24 (L): C 177.439 177.439 177.580 -0.141 RESID 24 (L): CA 58.645 58.645 56.719 1.925 RESID 24 (L): CB 42.396 42.396 41.462 0.934 RESID 24 (L): H 7.303 7.303 7.897 -0.594 RESID 25 (A): N 121.192 121.192 122.233 -1.041 RESID 25 (A): HA 4.057 4.057 4.020 0.037 RESID 25 (A): C 181.067 181.067 178.956 2.111 RESID 25 (A): CA 56.071 56.071 55.268 0.803 RESID 25 (A): CB 17.307 17.307 17.892 -0.585 RESID 25 (A): H 8.830 8.830 8.021 0.809 RESID 26 (A): N 120.783 120.783 121.381 -0.598 RESID 26 (A): HA 4.143 4.143 4.126 0.017 RESID 26 (A): C 180.834 180.834 179.282 1.552 RESID 26 (A): CA 54.660 54.660 54.602 0.058 RESID 26 (A): CB 18.136 18.136 18.255 -0.119 RESID 26 (A): H 8.277 8.277 8.276 0.001 RESID 27 (H): N 118.675 118.675 119.225 -0.550 RESID 27 (H): HA 4.204 4.204 4.268 -0.063 RESID 27 (H): C 177.857 177.857 177.464 0.393 RESID 27 (H): CA 60.382 60.382 59.960 0.422 RESID 27 (H): CB 28.752 28.752 30.011 -1.259 RESID 27 (H): H 8.395 8.395 8.370 0.025 RESID 28 (L): N 119.169 119.169 120.035 -0.866 RESID 28 (L): HA 3.974 3.974 3.961 0.013 RESID 28 (L): C 178.536 178.536 179.285 -0.749 RESID 28 (L): CA 57.828 57.828 57.883 -0.055 RESID 28 (L): CB 41.805 41.805 40.749 1.056 RESID 28 (L): H 9.074 9.074 8.212 0.862 RESID 29 (Q): N 115.830 115.830 117.899 -2.069 RESID 29 (Q): HA 3.992 3.992 3.981 0.011 RESID 29 (Q): C 177.830 177.830 178.660 -0.830 RESID 29 (Q): CA 58.645 58.645 59.186 -0.541 RESID 29 (Q): CB 28.577 28.577 28.208 0.369 RESID 29 (Q): H 7.415 7.415 8.135 -0.720 RESID 30 (R): N 115.848 115.848 120.218 -4.370 RESID 30 (R): HA 4.261 4.261 4.109 0.152 RESID 30 (R): C 176.758 176.758 178.409 -1.651 RESID 30 (R): CA 57.052 57.052 59.068 -2.016 RESID 30 (R): CB 31.269 31.269 30.397 0.872 RESID 30 (R): H 7.012 7.012 7.795 -0.783 RESID 31 (C): N 124.554 124.554 118.862 5.692 RESID 31 (C): HA 3.851 3.851 4.130 -0.279 RESID 31 (C): C 176.727 176.727 176.462 0.265 RESID 31 (C): CA 62.250 62.250 62.074 0.176 RESID 31 (C): CB 29.465 29.465 25.963 3.502 RESID 31 (C): H 8.560 8.560 8.314 0.246 RESID 32 (L): N 118.200 118.200 118.847 -0.647 RESID 32 (L): HA 4.242 4.242 4.400 -0.158 RESID 32 (L): C 178.436 178.436 178.136 0.300 RESID 32 (L): CA 55.601 55.601 56.892 -1.291 RESID 32 (L): CB 41.807 41.807 42.037 -0.230 RESID 32 (L): H 8.062 8.062 8.110 -0.048 RESID 33 (S): N 114.569 114.569 112.964 1.605 RESID 33 (S): HA 4.342 4.342 4.348 -0.006 RESID 33 (S): C 175.194 175.194 174.745 0.449 RESID 33 (S): CA 59.105 59.105 60.200 -1.095 RESID 33 (S): CB 63.650 63.650 63.702 -0.052 RESID 33 (S): H 7.729 7.729 7.953 -0.224 RESID 34 (R): N 122.654 122.654 119.104 3.550 RESID 34 (R): HA 4.329 4.329 4.786 -0.457 RESID 34 (R): C 177.113 177.113 175.638 1.475 RESID 34 (R): CA 56.723 56.723 54.923 1.800 RESID 34 (R): CB 30.511 30.511 32.693 -2.182 RESID 34 (R): H 8.169 8.169 7.417 0.752 RESID 35 (G): N 109.282 109.282 108.357 0.925 RESID 35 (G): C 173.740 173.740 174.812 -1.072 RESID 35 (G): CA 45.191 45.191 45.375 -0.184 RESID 35 (G): H 8.276 8.276 8.512 -0.236 RESID 36 (A): N 124.053 124.053 122.794 1.259 RESID 36 (A): HA 4.339 4.339 4.179 0.160 RESID 36 (A): C 177.828 177.828 178.214 -0.386 RESID 36 (A): CA 52.477 52.477 54.287 -1.810 RESID 36 (A): CB 19.444 19.444 19.316 0.128 RESID 36 (A): H 8.212 8.212 8.280 -0.068 RESID 37 (R): N 121.278 121.278 117.247 4.031 RESID 37 (R): HA 4.326 4.326 4.362 -0.036 RESID 37 (R): C 175.564 175.564 176.064 -0.500 RESID 37 (R): CA 56.138 56.138 56.184 -0.046 RESID 37 (R): CB 30.744 30.744 31.268 -0.524 RESID 37 (R): H 8.385 8.385 8.193 0.192 N HA C CA CB H RESID 3 (Q): 2.215 0.015 0.601 -0.122 0.593 0.743 RESID 4 (Q): -3.909 -0.018 -0.669 -0.013 -0.669 -0.104 RESID 5 (E): 4.348 0.315 0.593 -1.382 1.958 -0.332 RESID 6 (S): -2.561 -0.294 1.319 0.049 -0.287 0.224 RESID 7 (S): -1.741 -0.460 0.781 -0.757 -1.000 0.257 RESID 8 (Q): -1.318 -0.121 1.813 0.439 -0.774 0.001 RESID 9 (Y): 1.627 -0.067 -0.955 0.827 0.787 0.667 RESID 10 (I): 6.140 -0.385 0.219 0.750 -1.012 0.111 RESID 11 (H): 3.196 0.116 -0.740 -1.421 -0.092 0.299 RESID 12 (C): 3.481 -0.177 2.047 -0.002 0.929 0.097 RESID 13 (E): 2.562 -0.208 0.715 0.155 -0.473 0.178 RESID 14 (N): 2.352 0.027 -0.704 0.556 0.704 1.238 RESID 15 (C): 0.440 0.185 1.514 0.739 4.251 0.440 RESID 16 (G): 3.780 ----- -0.244 0.780 ----- -0.183 RESID 17 (R): 1.957 -0.144 0.531 1.454 -1.444 0.621 RESID 18 (D): -4.240 0.203 0.481 -0.507 0.821 -0.202 RESID 19 (V): -1.315 -0.240 -0.797 0.642 -4.510 0.197 RESID 20 (S): 1.010 0.104 1.965 -0.814 0.376 -0.100 RESID 21 (A): -2.160 -0.103 0.050 0.653 -0.355 -0.468 RESID 22 (N): -2.286 0.057 -0.724 -0.629 -1.330 0.123 RESID 23 (R): -0.576 0.327 -1.148 -1.018 0.406 0.417 RESID 24 (L): 2.178 -0.243 -0.141 1.925 0.934 -0.594 RESID 25 (A): -1.041 0.037 2.111 0.803 -0.585 0.809 RESID 26 (A): -0.598 0.017 1.552 0.058 -0.119 0.001 RESID 27 (H): -0.550 -0.063 0.393 0.422 -1.259 0.025 RESID 28 (L): -0.866 0.013 -0.749 -0.055 1.056 0.862 RESID 29 (Q): -2.069 0.011 -0.830 -0.541 0.369 -0.720 RESID 30 (R): -4.370 0.152 -1.651 -2.016 0.872 -0.783 RESID 31 (C): 5.692 -0.279 0.265 0.176 3.502 0.246 RESID 32 (L): -0.647 -0.158 0.300 -1.291 -0.230 -0.048 RESID 33 (S): 1.605 -0.006 0.449 -1.095 -0.052 -0.224 RESID 34 (R): 3.550 -0.457 1.475 1.800 -2.182 0.752 RESID 35 (G): 0.925 ----- -1.072 -0.184 ----- -0.236 RESID 36 (A): 1.259 0.160 -0.386 -1.810 0.128 -0.068 RESID 37 (R): 4.031 -0.036 -0.500 -0.046 -0.524 0.192 DATA CS_STAT_INFO N RMS: 3.202 ppm Count: 36 Average Difference: -0.340 +/- 3.229 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 37 Average Difference: 0.007 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 36 Average Difference: -0.257 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 36 Average Difference: 0.059 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 34 Average Difference: -0.017 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 36 Average Difference: -0.087 +/- 0.509 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 119.401 -8.667 RESID 2 (K): C 176.984 176.984 176.573 0.411 RESID 2 (K): CA 56.647 56.647 58.432 -1.785 RESID 2 (K): CB 31.503 31.503 31.696 -0.193 RESID 2 (K): H 7.226 7.226 8.334 -1.108 RESID 3 (Q): N 122.422 122.422 118.613 3.809 RESID 3 (Q): HA 4.312 4.312 4.280 0.032 RESID 3 (Q): C 176.145 176.145 174.183 1.962 RESID 3 (Q): CA 56.209 56.209 55.957 0.252 RESID 3 (Q): CB 29.254 29.254 30.051 -0.797 RESID 3 (Q): H 8.732 8.732 8.423 0.309 RESID 4 (Q): N 122.268 122.268 119.018 3.250 RESID 4 (Q): HA 4.304 4.304 4.093 0.211 RESID 4 (Q): C 176.243 176.243 174.938 1.305 RESID 4 (Q): CA 56.126 56.126 56.956 -0.830 RESID 4 (Q): CB 29.379 29.379 28.016 1.363 RESID 4 (Q): H 8.578 8.578 8.183 0.395 RESID 5 (E): N 123.075 123.075 119.580 3.495 RESID 5 (E): HA 4.322 4.322 4.608 -0.286 RESID 5 (E): C 176.781 176.781 176.383 0.398 RESID 5 (E): CA 56.832 56.832 55.066 1.766 RESID 5 (E): CB 30.385 30.385 29.986 0.399 RESID 5 (E): H 8.617 8.617 8.554 0.063 RESID 6 (S): N 117.046 117.046 117.138 -0.092 RESID 6 (S): HA 4.461 4.461 4.557 -0.096 RESID 6 (S): C 174.711 174.711 174.602 0.109 RESID 6 (S): CA 58.583 58.583 59.838 -1.255 RESID 6 (S): CB 63.690 63.690 62.879 0.811 RESID 6 (S): H 8.503 8.503 8.547 -0.044 RESID 7 (S): N 117.960 117.960 115.932 2.028 RESID 7 (S): HA 4.471 4.471 4.566 -0.095 RESID 7 (S): C 174.236 174.236 175.213 -0.977 RESID 7 (S): CA 58.431 58.431 59.974 -1.543 RESID 7 (S): CB 63.835 63.835 63.640 0.195 RESID 7 (S): H 8.425 8.425 8.126 0.299 RESID 8 (Q): N 121.998 121.998 118.938 3.060 RESID 8 (Q): HA 4.306 4.306 4.369 -0.063 RESID 8 (Q): C 175.259 175.259 174.794 0.465 RESID 8 (Q): CA 56.138 56.138 56.400 -0.262 RESID 8 (Q): CB 29.547 29.547 30.460 -0.913 RESID 8 (Q): H 8.348 8.348 7.771 0.577 RESID 9 (Y): N 121.036 121.036 118.485 2.551 RESID 9 (Y): HA 4.867 4.867 4.819 0.048 RESID 9 (Y): C 174.903 174.903 175.180 -0.277 RESID 9 (Y): CA 57.382 57.382 57.841 -0.459 RESID 9 (Y): CB 41.064 41.064 40.011 1.053 RESID 9 (Y): H 8.488 8.488 7.658 0.830 RESID 10 (I): N 123.035 123.035 121.337 1.698 RESID 10 (I): HA 4.324 4.324 4.602 -0.278 RESID 10 (I): C 174.394 174.394 174.499 -0.105 RESID 10 (I): CA 59.411 59.411 57.650 1.761 RESID 10 (I): CB 41.004 41.004 42.804 -1.800 RESID 10 (I): H 9.343 9.343 9.097 0.246 RESID 11 (H): N 125.687 125.687 125.040 0.647 RESID 11 (H): HA 4.816 4.816 4.923 -0.107 RESID 11 (H): C 174.031 174.031 174.666 -0.635 RESID 11 (H): CA 55.856 55.856 54.759 1.097 RESID 11 (H): CB 29.193 29.193 28.936 0.257 RESID 11 (H): H 8.818 8.818 8.371 0.447 RESID 12 (C): N 131.335 131.335 126.426 4.909 RESID 12 (C): HA 4.364 4.364 4.458 -0.094 RESID 12 (C): C 176.907 176.907 175.951 0.956 RESID 12 (C): CA 59.018 59.018 58.540 0.478 RESID 12 (C): CB 30.032 30.032 29.539 0.493 RESID 12 (C): H 8.843 8.843 8.999 -0.156 RESID 13 (E): N 128.978 128.978 126.449 2.529 RESID 13 (E): HA 4.095 4.095 4.186 -0.091 RESID 13 (E): C 177.030 177.030 176.590 0.440 RESID 13 (E): CA 57.947 57.947 58.560 -0.613 RESID 13 (E): CB 29.812 29.812 29.644 0.168 RESID 13 (E): H 9.025 9.025 8.830 0.195 RESID 14 (N): N 120.688 120.688 118.043 2.645 RESID 14 (N): HA 4.640 4.640 4.755 -0.115 RESID 14 (N): C 175.730 175.730 175.919 -0.189 RESID 14 (N): CA 56.109 56.109 55.771 0.338 RESID 14 (N): CB 39.765 39.765 40.196 -0.431 RESID 14 (N): H 9.023 9.023 8.036 0.987 RESID 15 (C): N 115.137 115.137 113.460 1.677 RESID 15 (C): HA 4.946 4.946 5.035 -0.089 RESID 15 (C): C 176.727 176.727 175.362 1.365 RESID 15 (C): CA 57.767 57.767 56.009 1.758 RESID 15 (C): CB 32.823 32.823 28.169 4.654 RESID 15 (C): H 7.938 7.938 7.582 0.356 RESID 16 (G): N 114.177 114.177 110.044 4.133 RESID 16 (G): C 173.485 173.485 173.987 -0.502 RESID 16 (G): CA 46.430 46.430 45.805 0.625 RESID 16 (G): H 8.075 8.075 8.654 -0.579 RESID 17 (R): N 120.954 120.954 119.229 1.725 RESID 17 (R): HA 4.369 4.369 4.620 -0.251 RESID 17 (R): C 174.697 174.697 174.512 0.185 RESID 17 (R): CA 55.566 55.566 54.260 1.306 RESID 17 (R): CB 31.861 31.861 33.433 -1.572 RESID 17 (R): H 8.062 8.062 7.751 0.311 RESID 18 (D): N 120.404 120.404 125.325 -4.921 RESID 18 (D): HA 5.099 5.099 4.848 0.251 RESID 18 (D): C 175.927 175.927 175.521 0.406 RESID 18 (D): CA 54.143 54.143 55.016 -0.873 RESID 18 (D): CB 41.350 41.350 40.459 0.891 RESID 18 (D): H 8.356 8.356 8.676 -0.320 RESID 19 (V): N 124.661 124.661 125.359 -0.698 RESID 19 (V): HA 4.204 4.204 4.566 -0.362 RESID 19 (V): C 175.123 175.123 175.151 -0.028 RESID 19 (V): CA 60.382 60.382 60.092 0.290 RESID 19 (V): CB 31.516 31.516 36.320 -4.804 RESID 19 (V): H 9.129 9.129 8.821 0.308 RESID 20 (S): N 122.596 122.596 121.186 1.410 RESID 20 (S): HA 3.983 3.983 3.837 0.146 RESID 20 (S): C 176.940 176.940 175.732 1.208 RESID 20 (S): CA 59.360 59.360 59.255 0.105 RESID 20 (S): CB 63.420 63.420 62.889 0.531 RESID 20 (S): H 8.898 8.898 8.369 0.529 RESID 21 (A): N 128.126 128.126 130.254 -2.128 RESID 21 (A): HA 3.850 3.850 3.935 -0.085 RESID 21 (A): C 179.819 179.819 179.128 0.691 RESID 21 (A): CA 56.077 56.077 55.248 0.828 RESID 21 (A): CB 18.308 18.308 18.559 -0.251 RESID 21 (A): H 8.686 8.686 9.019 -0.333 RESID 22 (N): N 113.584 113.584 115.652 -2.068 RESID 22 (N): HA 4.558 4.558 4.499 0.059 RESID 22 (N): C 175.865 175.865 176.402 -0.537 RESID 22 (N): CA 54.690 54.690 55.274 -0.584 RESID 22 (N): CB 37.302 37.302 38.568 -1.266 RESID 22 (N): H 8.473 8.473 8.480 -0.007 RESID 23 (R): N 118.561 118.561 118.141 0.420 RESID 23 (R): HA 4.755 4.755 4.482 0.273 RESID 23 (R): C 176.766 176.766 177.163 -0.397 RESID 23 (R): CA 54.877 54.877 54.588 0.289 RESID 23 (R): CB 30.697 30.697 29.986 0.711 RESID 23 (R): H 7.861 7.861 7.557 0.304 RESID 24 (L): N 123.208 123.208 122.271 0.937 RESID 24 (L): HA 3.992 3.992 4.111 -0.119 RESID 24 (L): C 177.439 177.439 177.987 -0.548 RESID 24 (L): CA 58.645 58.645 58.092 0.553 RESID 24 (L): CB 42.396 42.396 41.157 1.239 RESID 24 (L): H 7.303 7.303 7.376 -0.073 RESID 25 (A): N 121.192 121.192 121.399 -0.207 RESID 25 (A): HA 4.057 4.057 3.953 0.104 RESID 25 (A): C 181.067 181.067 179.135 1.932 RESID 25 (A): CA 56.071 56.071 55.281 0.790 RESID 25 (A): CB 17.307 17.307 17.814 -0.506 RESID 25 (A): H 8.830 8.830 8.308 0.522 RESID 26 (A): N 120.783 120.783 121.075 -0.292 RESID 26 (A): HA 4.143 4.143 4.122 0.021 RESID 26 (A): C 180.834 180.834 179.297 1.537 RESID 26 (A): CA 54.660 54.660 54.617 0.043 RESID 26 (A): CB 18.136 18.136 18.261 -0.124 RESID 26 (A): H 8.277 8.277 8.230 0.047 RESID 27 (H): N 118.675 118.675 119.457 -0.782 RESID 27 (H): HA 4.204 4.204 4.265 -0.061 RESID 27 (H): C 177.857 177.857 177.532 0.325 RESID 27 (H): CA 60.382 60.382 59.842 0.540 RESID 27 (H): CB 28.752 28.752 29.979 -1.227 RESID 27 (H): H 8.395 8.395 8.499 -0.104 RESID 28 (L): N 119.169 119.169 120.080 -0.911 RESID 28 (L): HA 3.974 3.974 3.954 0.020 RESID 28 (L): C 178.536 178.536 179.281 -0.745 RESID 28 (L): CA 57.828 57.828 57.824 0.004 RESID 28 (L): CB 41.805 41.805 40.755 1.050 RESID 28 (L): H 9.074 9.074 8.515 0.559 RESID 29 (Q): N 115.830 115.830 118.491 -2.661 RESID 29 (Q): HA 3.992 3.992 3.959 0.033 RESID 29 (Q): C 177.830 177.830 178.412 -0.582 RESID 29 (Q): CA 58.645 58.645 59.277 -0.632 RESID 29 (Q): CB 28.577 28.577 28.175 0.402 RESID 29 (Q): H 7.415 7.415 8.126 -0.711 RESID 30 (R): N 115.848 115.848 120.186 -4.338 RESID 30 (R): HA 4.261 4.261 4.084 0.177 RESID 30 (R): C 176.758 176.758 178.410 -1.652 RESID 30 (R): CA 57.052 57.052 59.081 -2.029 RESID 30 (R): CB 31.269 31.269 30.348 0.921 RESID 30 (R): H 7.012 7.012 7.816 -0.804 RESID 31 (C): N 124.554 124.554 118.873 5.681 RESID 31 (C): HA 3.851 3.851 4.043 -0.192 RESID 31 (C): C 176.727 176.727 176.273 0.454 RESID 31 (C): CA 62.250 62.250 62.576 -0.326 RESID 31 (C): CB 29.465 29.465 26.033 3.432 RESID 31 (C): H 8.560 8.560 8.326 0.234 RESID 32 (L): N 118.200 118.200 117.550 0.650 RESID 32 (L): HA 4.242 4.242 4.593 -0.351 RESID 32 (L): C 178.436 178.436 179.866 -1.430 RESID 32 (L): CA 55.601 55.601 57.147 -1.546 RESID 32 (L): CB 41.807 41.807 41.501 0.306 RESID 32 (L): H 8.062 8.062 8.172 -0.110 RESID 33 (S): N 114.569 114.569 115.586 -1.017 RESID 33 (S): HA 4.342 4.342 4.322 0.020 RESID 33 (S): C 175.194 175.194 175.598 -0.404 RESID 33 (S): CA 59.105 59.105 60.306 -1.201 RESID 33 (S): CB 63.650 63.650 63.051 0.599 RESID 33 (S): H 7.729 7.729 8.007 -0.278 RESID 34 (R): N 122.654 122.654 118.969 3.685 RESID 34 (R): HA 4.329 4.329 4.515 -0.186 RESID 34 (R): C 177.113 177.113 175.066 2.047 RESID 34 (R): CA 56.723 56.723 55.863 0.860 RESID 34 (R): CB 30.511 30.511 31.563 -1.052 RESID 34 (R): H 8.169 8.169 7.541 0.628 RESID 35 (G): N 109.282 109.282 107.483 1.799 RESID 35 (G): C 173.740 173.740 172.717 1.023 RESID 35 (G): CA 45.191 45.191 45.297 -0.106 RESID 35 (G): H 8.276 8.276 7.365 0.911 RESID 36 (A): N 124.053 124.053 124.836 -0.783 RESID 36 (A): HA 4.339 4.339 4.424 -0.085 RESID 36 (A): C 177.828 177.828 177.279 0.549 RESID 36 (A): CA 52.477 52.477 51.717 0.760 RESID 36 (A): CB 19.444 19.444 18.509 0.935 RESID 36 (A): H 8.212 8.212 8.328 -0.116 RESID 37 (R): N 121.278 121.278 123.364 -2.086 RESID 37 (R): HA 4.326 4.326 4.085 0.241 RESID 37 (R): C 175.564 175.564 175.517 0.047 RESID 37 (R): CA 56.138 56.138 57.398 -1.260 RESID 37 (R): CB 30.744 30.744 30.777 -0.033 RESID 37 (R): H 8.385 8.385 8.491 -0.106 N HA C CA CB H RESID 3 (Q): 3.809 0.032 1.962 0.252 -0.797 0.309 RESID 4 (Q): 3.250 0.211 1.305 -0.830 1.363 0.395 RESID 5 (E): 3.495 -0.286 0.398 1.766 0.399 0.063 RESID 6 (S): -0.092 -0.096 0.109 -1.255 0.811 -0.044 RESID 7 (S): 2.028 -0.095 -0.977 -1.543 0.195 0.299 RESID 8 (Q): 3.060 -0.063 0.465 -0.262 -0.913 0.577 RESID 9 (Y): 2.551 0.048 -0.277 -0.459 1.053 0.830 RESID 10 (I): 1.698 -0.278 -0.105 1.761 -1.800 0.246 RESID 11 (H): 0.647 -0.107 -0.635 1.097 0.257 0.447 RESID 12 (C): 4.909 -0.094 0.956 0.478 0.493 -0.156 RESID 13 (E): 2.529 -0.091 0.440 -0.613 0.168 0.195 RESID 14 (N): 2.645 -0.115 -0.189 0.338 -0.431 0.987 RESID 15 (C): 1.677 -0.089 1.365 1.758 4.654 0.356 RESID 16 (G): 4.133 ----- -0.502 0.625 ----- -0.579 RESID 17 (R): 1.725 -0.251 0.185 1.306 -1.572 0.311 RESID 18 (D): -4.921 0.251 0.406 -0.873 0.891 -0.320 RESID 19 (V): -0.698 -0.362 -0.028 0.290 -4.804 0.308 RESID 20 (S): 1.410 0.146 1.208 0.105 0.531 0.529 RESID 21 (A): -2.128 -0.085 0.691 0.828 -0.251 -0.333 RESID 22 (N): -2.068 0.059 -0.537 -0.584 -1.266 -0.007 RESID 23 (R): 0.420 0.273 -0.397 0.289 0.711 0.304 RESID 24 (L): 0.937 -0.119 -0.548 0.553 1.239 -0.073 RESID 25 (A): -0.207 0.104 1.932 0.790 -0.506 0.522 RESID 26 (A): -0.292 0.021 1.537 0.043 -0.124 0.047 RESID 27 (H): -0.782 -0.061 0.325 0.540 -1.227 -0.104 RESID 28 (L): -0.911 0.020 -0.745 0.004 1.050 0.559 RESID 29 (Q): -2.661 0.033 -0.582 -0.632 0.402 -0.711 RESID 30 (R): -4.338 0.177 -1.652 -2.029 0.921 -0.804 RESID 31 (C): 5.681 -0.192 0.454 -0.326 3.432 0.234 RESID 32 (L): 0.650 -0.351 -1.430 -1.546 0.306 -0.110 RESID 33 (S): -1.017 0.020 -0.404 -1.201 0.599 -0.278 RESID 34 (R): 3.685 -0.186 2.047 0.860 -1.052 0.628 RESID 35 (G): 1.799 ----- 1.023 -0.106 ----- 0.911 RESID 36 (A): -0.783 -0.085 0.549 0.760 0.935 -0.116 RESID 37 (R): -2.086 0.241 0.047 -1.260 -0.033 -0.106 DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 36 Average Difference: -0.586 +/- 2.943 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 37 Average Difference: 0.011 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 36 Average Difference: -0.245 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 36 Average Difference: 0.024 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.526 ppm Count: 34 Average Difference: -0.160 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 36 Average Difference: -0.117 +/- 0.472 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 120.581 -9.847 RESID 2 (K): C 176.984 176.984 177.688 -0.704 RESID 2 (K): CA 56.647 56.647 56.937 -0.290 RESID 2 (K): CB 31.503 31.503 32.689 -1.186 RESID 2 (K): H 7.226 7.226 8.261 -1.035 RESID 3 (Q): N 122.422 122.422 120.219 2.203 RESID 3 (Q): HA 4.312 4.312 4.347 -0.035 RESID 3 (Q): C 176.145 176.145 176.385 -0.240 RESID 3 (Q): CA 56.209 56.209 55.878 0.331 RESID 3 (Q): CB 29.254 29.254 26.897 2.357 RESID 3 (Q): H 8.732 8.732 8.542 0.190 RESID 4 (Q): N 122.268 122.268 120.247 2.021 RESID 4 (Q): HA 4.304 4.304 4.212 0.092 RESID 4 (Q): C 176.243 176.243 176.013 0.230 RESID 4 (Q): CA 56.126 56.126 57.808 -1.682 RESID 4 (Q): CB 29.379 29.379 28.683 0.696 RESID 4 (Q): H 8.578 8.578 8.225 0.353 RESID 5 (E): N 123.075 123.075 116.639 6.436 RESID 5 (E): HA 4.322 4.322 4.424 -0.102 RESID 5 (E): C 176.781 176.781 176.505 0.276 RESID 5 (E): CA 56.832 56.832 56.123 0.709 RESID 5 (E): CB 30.385 30.385 29.983 0.402 RESID 5 (E): H 8.617 8.617 8.318 0.299 RESID 6 (S): N 117.046 117.046 116.072 0.974 RESID 6 (S): HA 4.461 4.461 4.566 -0.105 RESID 6 (S): C 174.711 174.711 174.096 0.615 RESID 6 (S): CA 58.583 58.583 58.741 -0.158 RESID 6 (S): CB 63.690 63.690 63.874 -0.184 RESID 6 (S): H 8.503 8.503 7.693 0.810 RESID 7 (S): N 117.960 117.960 117.789 0.171 RESID 7 (S): HA 4.471 4.471 4.545 -0.074 RESID 7 (S): C 174.236 174.236 174.406 -0.170 RESID 7 (S): CA 58.431 58.431 59.029 -0.598 RESID 7 (S): CB 63.835 63.835 63.174 0.661 RESID 7 (S): H 8.425 8.425 7.703 0.722 RESID 8 (Q): N 121.998 121.998 122.949 -0.951 RESID 8 (Q): HA 4.306 4.306 4.473 -0.167 RESID 8 (Q): C 175.259 175.259 174.968 0.291 RESID 8 (Q): CA 56.138 56.138 54.942 1.196 RESID 8 (Q): CB 29.547 29.547 28.791 0.756 RESID 8 (Q): H 8.348 8.348 8.708 -0.360 RESID 9 (Y): N 121.036 121.036 118.248 2.788 RESID 9 (Y): HA 4.867 4.867 4.655 0.212 RESID 9 (Y): C 174.903 174.903 175.716 -0.813 RESID 9 (Y): CA 57.382 57.382 57.840 -0.458 RESID 9 (Y): CB 41.064 41.064 39.195 1.869 RESID 9 (Y): H 8.488 8.488 7.730 0.758 RESID 10 (I): N 123.035 123.035 120.317 2.718 RESID 10 (I): HA 4.324 4.324 4.566 -0.242 RESID 10 (I): C 174.394 174.394 174.326 0.068 RESID 10 (I): CA 59.411 59.411 58.196 1.215 RESID 10 (I): CB 41.004 41.004 43.102 -2.098 RESID 10 (I): H 9.343 9.343 9.023 0.320 RESID 11 (H): N 125.687 125.687 123.760 1.927 RESID 11 (H): HA 4.816 4.816 4.873 -0.057 RESID 11 (H): C 174.031 174.031 174.208 -0.177 RESID 11 (H): CA 55.856 55.856 54.395 1.461 RESID 11 (H): CB 29.193 29.193 29.399 -0.206 RESID 11 (H): H 8.818 8.818 8.314 0.504 RESID 12 (C): N 131.335 131.335 126.086 5.249 RESID 12 (C): HA 4.364 4.364 4.384 -0.020 RESID 12 (C): C 176.907 176.907 175.536 1.371 RESID 12 (C): CA 59.018 59.018 59.202 -0.184 RESID 12 (C): CB 30.032 30.032 28.512 1.520 RESID 12 (C): H 8.843 8.843 9.082 -0.239 RESID 13 (E): N 128.978 128.978 127.521 1.457 RESID 13 (E): HA 4.095 4.095 4.288 -0.193 RESID 13 (E): C 177.030 177.030 176.309 0.721 RESID 13 (E): CA 57.947 57.947 57.218 0.729 RESID 13 (E): CB 29.812 29.812 29.596 0.216 RESID 13 (E): H 9.025 9.025 8.780 0.245 RESID 14 (N): N 120.688 120.688 117.408 3.280 RESID 14 (N): HA 4.640 4.640 4.852 -0.212 RESID 14 (N): C 175.730 175.730 175.402 0.328 RESID 14 (N): CA 56.109 56.109 54.717 1.392 RESID 14 (N): CB 39.765 39.765 40.168 -0.403 RESID 14 (N): H 9.023 9.023 7.924 1.099 RESID 15 (C): N 115.137 115.137 111.910 3.227 RESID 15 (C): HA 4.946 4.946 4.891 0.055 RESID 15 (C): C 176.727 176.727 175.432 1.295 RESID 15 (C): CA 57.767 57.767 58.412 -0.645 RESID 15 (C): CB 32.823 32.823 29.266 3.557 RESID 15 (C): H 7.938 7.938 7.478 0.460 RESID 16 (G): N 114.177 114.177 112.077 2.100 RESID 16 (G): C 173.485 173.485 173.261 0.224 RESID 16 (G): CA 46.430 46.430 45.644 0.786 RESID 16 (G): H 8.075 8.075 8.419 -0.344 RESID 17 (R): N 120.954 120.954 120.064 0.890 RESID 17 (R): HA 4.369 4.369 4.647 -0.278 RESID 17 (R): C 174.697 174.697 174.339 0.358 RESID 17 (R): CA 55.566 55.566 54.429 1.137 RESID 17 (R): CB 31.861 31.861 33.489 -1.628 RESID 17 (R): H 8.062 8.062 7.506 0.556 RESID 18 (D): N 120.404 120.404 126.733 -6.329 RESID 18 (D): HA 5.099 5.099 5.013 0.086 RESID 18 (D): C 175.927 175.927 175.429 0.498 RESID 18 (D): CA 54.143 54.143 54.857 -0.714 RESID 18 (D): CB 41.350 41.350 40.695 0.655 RESID 18 (D): H 8.356 8.356 8.643 -0.287 RESID 19 (V): N 124.661 124.661 126.157 -1.496 RESID 19 (V): HA 4.204 4.204 4.539 -0.335 RESID 19 (V): C 175.123 175.123 175.591 -0.468 RESID 19 (V): CA 60.382 60.382 60.431 -0.049 RESID 19 (V): CB 31.516 31.516 36.504 -4.988 RESID 19 (V): H 9.129 9.129 9.002 0.127 RESID 20 (S): N 122.596 122.596 122.414 0.182 RESID 20 (S): HA 3.983 3.983 3.942 0.041 RESID 20 (S): C 176.940 176.940 175.865 1.075 RESID 20 (S): CA 59.360 59.360 59.616 -0.256 RESID 20 (S): CB 63.420 63.420 62.994 0.426 RESID 20 (S): H 8.898 8.898 8.947 -0.049 RESID 21 (A): N 128.126 128.126 129.736 -1.610 RESID 21 (A): HA 3.850 3.850 3.948 -0.098 RESID 21 (A): C 179.819 179.819 177.967 1.852 RESID 21 (A): CA 56.077 56.077 55.394 0.683 RESID 21 (A): CB 18.308 18.308 18.505 -0.196 RESID 21 (A): H 8.686 8.686 8.966 -0.280 RESID 22 (N): N 113.584 113.584 114.961 -1.377 RESID 22 (N): HA 4.558 4.558 4.525 0.033 RESID 22 (N): C 175.865 175.865 176.635 -0.770 RESID 22 (N): CA 54.690 54.690 54.954 -0.264 RESID 22 (N): CB 37.302 37.302 38.678 -1.376 RESID 22 (N): H 8.473 8.473 8.386 0.087 RESID 23 (R): N 118.561 118.561 119.966 -1.405 RESID 23 (R): HA 4.755 4.755 4.451 0.304 RESID 23 (R): C 176.766 176.766 177.877 -1.111 RESID 23 (R): CA 54.877 54.877 55.909 -1.032 RESID 23 (R): CB 30.697 30.697 30.446 0.251 RESID 23 (R): H 7.861 7.861 7.754 0.107 RESID 24 (L): N 123.208 123.208 121.326 1.882 RESID 24 (L): HA 3.992 3.992 4.148 -0.156 RESID 24 (L): C 177.439 177.439 177.957 -0.518 RESID 24 (L): CA 58.645 58.645 58.145 0.500 RESID 24 (L): CB 42.396 42.396 41.063 1.333 RESID 24 (L): H 7.303 7.303 7.727 -0.424 RESID 25 (A): N 121.192 121.192 121.715 -0.523 RESID 25 (A): HA 4.057 4.057 3.946 0.111 RESID 25 (A): C 181.067 181.067 179.305 1.762 RESID 25 (A): CA 56.071 56.071 55.397 0.674 RESID 25 (A): CB 17.307 17.307 17.781 -0.474 RESID 25 (A): H 8.830 8.830 8.376 0.454 RESID 26 (A): N 120.783 120.783 121.002 -0.219 RESID 26 (A): HA 4.143 4.143 4.073 0.070 RESID 26 (A): C 180.834 180.834 179.640 1.194 RESID 26 (A): CA 54.660 54.660 54.913 -0.253 RESID 26 (A): CB 18.136 18.136 18.027 0.108 RESID 26 (A): H 8.277 8.277 7.998 0.279 RESID 27 (H): N 118.675 118.675 119.596 -0.921 RESID 27 (H): HA 4.204 4.204 4.287 -0.083 RESID 27 (H): C 177.857 177.857 177.607 0.250 RESID 27 (H): CA 60.382 60.382 59.718 0.664 RESID 27 (H): CB 28.752 28.752 30.002 -1.250 RESID 27 (H): H 8.395 8.395 8.333 0.062 RESID 28 (L): N 119.169 119.169 119.791 -0.622 RESID 28 (L): HA 3.974 3.974 3.929 0.045 RESID 28 (L): C 178.536 178.536 179.018 -0.482 RESID 28 (L): CA 57.828 57.828 57.515 0.313 RESID 28 (L): CB 41.805 41.805 40.857 0.948 RESID 28 (L): H 9.074 9.074 8.691 0.383 RESID 29 (Q): N 115.830 115.830 118.065 -2.235 RESID 29 (Q): HA 3.992 3.992 3.979 0.013 RESID 29 (Q): C 177.830 177.830 178.833 -1.003 RESID 29 (Q): CA 58.645 58.645 58.680 -0.035 RESID 29 (Q): CB 28.577 28.577 28.013 0.564 RESID 29 (Q): H 7.415 7.415 8.158 -0.743 RESID 30 (R): N 115.848 115.848 120.778 -4.930 RESID 30 (R): HA 4.261 4.261 4.166 0.095 RESID 30 (R): C 176.758 176.758 178.554 -1.796 RESID 30 (R): CA 57.052 57.052 58.338 -1.286 RESID 30 (R): CB 31.269 31.269 29.856 1.413 RESID 30 (R): H 7.012 7.012 7.890 -0.878 RESID 31 (C): N 124.554 124.554 118.686 5.868 RESID 31 (C): HA 3.851 3.851 4.288 -0.437 RESID 31 (C): C 176.727 176.727 176.223 0.504 RESID 31 (C): CA 62.250 62.250 61.782 0.468 RESID 31 (C): CB 29.465 29.465 26.020 3.446 RESID 31 (C): H 8.560 8.560 8.190 0.370 RESID 32 (L): N 118.200 118.200 118.955 -0.755 RESID 32 (L): HA 4.242 4.242 4.392 -0.150 RESID 32 (L): C 178.436 178.436 178.407 0.029 RESID 32 (L): CA 55.601 55.601 56.894 -1.293 RESID 32 (L): CB 41.807 41.807 41.756 0.051 RESID 32 (L): H 8.062 8.062 7.824 0.238 RESID 33 (S): N 114.569 114.569 114.200 0.369 RESID 33 (S): HA 4.342 4.342 4.299 0.043 RESID 33 (S): C 175.194 175.194 174.884 0.310 RESID 33 (S): CA 59.105 59.105 60.298 -1.193 RESID 33 (S): CB 63.650 63.650 63.648 0.002 RESID 33 (S): H 7.729 7.729 8.023 -0.294 RESID 34 (R): N 122.654 122.654 118.687 3.967 RESID 34 (R): HA 4.329 4.329 4.398 -0.069 RESID 34 (R): C 177.113 177.113 176.060 1.053 RESID 34 (R): CA 56.723 56.723 55.045 1.678 RESID 34 (R): CB 30.511 30.511 32.123 -1.612 RESID 34 (R): H 8.169 8.169 7.815 0.354 RESID 35 (G): N 109.282 109.282 106.014 3.268 RESID 35 (G): C 173.740 173.740 172.576 1.164 RESID 35 (G): CA 45.191 45.191 45.647 -0.456 RESID 35 (G): H 8.276 8.276 8.431 -0.155 RESID 36 (A): N 124.053 124.053 123.015 1.038 RESID 36 (A): HA 4.339 4.339 4.558 -0.219 RESID 36 (A): C 177.828 177.828 176.394 1.434 RESID 36 (A): CA 52.477 52.477 51.580 0.897 RESID 36 (A): CB 19.444 19.444 20.225 -0.781 RESID 36 (A): H 8.212 8.212 7.985 0.227 RESID 37 (R): N 121.278 121.278 121.269 0.009 RESID 37 (R): HA 4.326 4.326 4.512 -0.186 RESID 37 (R): C 175.564 175.564 175.824 -0.260 RESID 37 (R): CA 56.138 56.138 55.677 0.461 RESID 37 (R): CB 30.744 30.744 29.997 0.747 RESID 37 (R): H 8.385 8.385 8.542 -0.157 N HA C CA CB H RESID 3 (Q): 2.203 -0.035 -0.240 0.331 2.357 0.190 RESID 4 (Q): 2.021 0.092 0.230 -1.682 0.696 0.353 RESID 5 (E): 6.436 -0.102 0.276 0.709 0.402 0.299 RESID 6 (S): 0.974 -0.105 0.615 -0.158 -0.184 0.810 RESID 7 (S): 0.171 -0.074 -0.170 -0.598 0.661 0.722 RESID 8 (Q): -0.951 -0.167 0.291 1.196 0.756 -0.360 RESID 9 (Y): 2.788 0.212 -0.813 -0.458 1.869 0.758 RESID 10 (I): 2.718 -0.242 0.068 1.215 -2.098 0.320 RESID 11 (H): 1.927 -0.057 -0.177 1.461 -0.206 0.504 RESID 12 (C): 5.249 -0.020 1.371 -0.184 1.520 -0.239 RESID 13 (E): 1.457 -0.193 0.721 0.729 0.216 0.245 RESID 14 (N): 3.280 -0.212 0.328 1.392 -0.403 1.099 RESID 15 (C): 3.227 0.055 1.295 -0.645 3.557 0.460 RESID 16 (G): 2.100 ----- 0.224 0.786 ----- -0.344 RESID 17 (R): 0.890 -0.278 0.358 1.137 -1.628 0.556 RESID 18 (D): -6.329 0.086 0.498 -0.714 0.655 -0.287 RESID 19 (V): -1.496 -0.335 -0.468 -0.049 -4.988 0.127 RESID 20 (S): 0.182 0.041 1.075 -0.256 0.426 -0.049 RESID 21 (A): -1.610 -0.098 1.852 0.683 -0.196 -0.280 RESID 22 (N): -1.377 0.033 -0.770 -0.264 -1.376 0.087 RESID 23 (R): -1.405 0.304 -1.111 -1.032 0.251 0.107 RESID 24 (L): 1.882 -0.156 -0.518 0.500 1.333 -0.424 RESID 25 (A): -0.523 0.111 1.762 0.674 -0.474 0.454 RESID 26 (A): -0.219 0.070 1.194 -0.253 0.108 0.279 RESID 27 (H): -0.921 -0.083 0.250 0.664 -1.250 0.062 RESID 28 (L): -0.622 0.045 -0.482 0.313 0.948 0.383 RESID 29 (Q): -2.235 0.013 -1.003 -0.035 0.564 -0.743 RESID 30 (R): -4.930 0.095 -1.796 -1.286 1.413 -0.878 RESID 31 (C): 5.868 -0.437 0.504 0.468 3.446 0.370 RESID 32 (L): -0.755 -0.150 0.029 -1.293 0.051 0.238 RESID 33 (S): 0.369 0.043 0.310 -1.193 0.002 -0.294 RESID 34 (R): 3.967 -0.069 1.053 1.678 -1.612 0.354 RESID 35 (G): 3.268 ----- 1.164 -0.456 ----- -0.155 RESID 36 (A): 1.038 -0.219 1.434 0.897 -0.781 0.227 RESID 37 (R): 0.009 -0.186 -0.260 0.461 0.747 -0.157 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 36 Average Difference: -0.522 +/- 3.208 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 37 Average Difference: 0.024 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 36 Average Difference: -0.233 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 0.858 ppm Count: 36 Average Difference: -0.124 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 1.575 ppm Count: 34 Average Difference: -0.165 +/- 1.590 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 36 Average Difference: -0.104 +/- 0.471 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 120.338 -9.604 RESID 2 (K): C 176.984 176.984 176.535 0.449 RESID 2 (K): CA 56.647 56.647 56.365 0.282 RESID 2 (K): CB 31.503 31.503 34.757 -3.254 RESID 2 (K): H 7.226 7.226 8.595 -1.369 RESID 3 (Q): N 122.422 122.422 118.169 4.253 RESID 3 (Q): HA 4.312 4.312 4.452 -0.140 RESID 3 (Q): C 176.145 176.145 176.526 -0.381 RESID 3 (Q): CA 56.209 56.209 56.846 -0.637 RESID 3 (Q): CB 29.254 29.254 29.212 0.042 RESID 3 (Q): H 8.732 8.732 7.934 0.798 RESID 4 (Q): N 122.268 122.268 118.689 3.579 RESID 4 (Q): HA 4.304 4.304 4.143 0.161 RESID 4 (Q): C 176.243 176.243 176.558 -0.315 RESID 4 (Q): CA 56.126 56.126 57.577 -1.451 RESID 4 (Q): CB 29.379 29.379 28.996 0.383 RESID 4 (Q): H 8.578 8.578 8.413 0.165 RESID 5 (E): N 123.075 123.075 120.166 2.909 RESID 5 (E): HA 4.322 4.322 4.330 -0.008 RESID 5 (E): C 176.781 176.781 176.305 0.476 RESID 5 (E): CA 56.832 56.832 56.096 0.736 RESID 5 (E): CB 30.385 30.385 29.032 1.353 RESID 5 (E): H 8.617 8.617 8.646 -0.029 RESID 6 (S): N 117.046 117.046 121.728 -4.682 RESID 6 (S): HA 4.461 4.461 4.460 0.001 RESID 6 (S): C 174.711 174.711 175.440 -0.729 RESID 6 (S): CA 58.583 58.583 60.416 -1.833 RESID 6 (S): CB 63.690 63.690 63.741 -0.051 RESID 6 (S): H 8.503 8.503 8.405 0.098 RESID 7 (S): N 117.960 117.960 113.115 4.845 RESID 7 (S): HA 4.471 4.471 4.121 0.350 RESID 7 (S): C 174.236 174.236 173.622 0.614 RESID 7 (S): CA 58.431 58.431 60.420 -1.990 RESID 7 (S): CB 63.835 63.835 61.632 2.203 RESID 7 (S): H 8.425 8.425 8.539 -0.114 RESID 8 (Q): N 121.998 121.998 122.780 -0.782 RESID 8 (Q): HA 4.306 4.306 4.376 -0.070 RESID 8 (Q): C 175.259 175.259 174.177 1.082 RESID 8 (Q): CA 56.138 56.138 55.158 0.980 RESID 8 (Q): CB 29.547 29.547 28.850 0.697 RESID 8 (Q): H 8.348 8.348 7.457 0.891 RESID 9 (Y): N 121.036 121.036 125.345 -4.309 RESID 9 (Y): HA 4.867 4.867 4.639 0.228 RESID 9 (Y): C 174.903 174.903 175.560 -0.657 RESID 9 (Y): CA 57.382 57.382 57.755 -0.373 RESID 9 (Y): CB 41.064 41.064 40.056 1.008 RESID 9 (Y): H 8.488 8.488 8.047 0.441 RESID 10 (I): N 123.035 123.035 122.369 0.666 RESID 10 (I): HA 4.324 4.324 4.549 -0.225 RESID 10 (I): C 174.394 174.394 174.434 -0.040 RESID 10 (I): CA 59.411 59.411 58.349 1.062 RESID 10 (I): CB 41.004 41.004 42.815 -1.811 RESID 10 (I): H 9.343 9.343 9.210 0.133 RESID 11 (H): N 125.687 125.687 127.816 -2.129 RESID 11 (H): HA 4.816 4.816 4.674 0.142 RESID 11 (H): C 174.031 174.031 174.788 -0.757 RESID 11 (H): CA 55.856 55.856 57.106 -1.250 RESID 11 (H): CB 29.193 29.193 29.299 -0.105 RESID 11 (H): H 8.818 8.818 8.542 0.276 RESID 12 (C): N 131.335 131.335 128.158 3.177 RESID 12 (C): HA 4.364 4.364 4.492 -0.128 RESID 12 (C): C 176.907 176.907 175.272 1.635 RESID 12 (C): CA 59.018 59.018 58.639 0.379 RESID 12 (C): CB 30.032 30.032 29.111 0.921 RESID 12 (C): H 8.843 8.843 8.909 -0.066 RESID 13 (E): N 128.978 128.978 126.951 2.027 RESID 13 (E): HA 4.095 4.095 4.338 -0.243 RESID 13 (E): C 177.030 177.030 176.363 0.667 RESID 13 (E): CA 57.947 57.947 57.360 0.587 RESID 13 (E): CB 29.812 29.812 29.115 0.697 RESID 13 (E): H 9.025 9.025 8.775 0.250 RESID 14 (N): N 120.688 120.688 118.047 2.641 RESID 14 (N): HA 4.640 4.640 4.792 -0.152 RESID 14 (N): C 175.730 175.730 175.503 0.227 RESID 14 (N): CA 56.109 56.109 55.927 0.182 RESID 14 (N): CB 39.765 39.765 40.314 -0.549 RESID 14 (N): H 9.023 9.023 8.020 1.003 RESID 15 (C): N 115.137 115.137 111.425 3.712 RESID 15 (C): HA 4.946 4.946 4.945 0.001 RESID 15 (C): C 176.727 176.727 175.475 1.252 RESID 15 (C): CA 57.767 57.767 57.666 0.101 RESID 15 (C): CB 32.823 32.823 28.689 4.134 RESID 15 (C): H 7.938 7.938 7.514 0.424 RESID 16 (G): N 114.177 114.177 110.990 3.187 RESID 16 (G): C 173.485 173.485 172.996 0.489 RESID 16 (G): CA 46.430 46.430 45.460 0.970 RESID 16 (G): H 8.075 8.075 8.023 0.052 RESID 17 (R): N 120.954 120.954 118.881 2.073 RESID 17 (R): HA 4.369 4.369 4.503 -0.134 RESID 17 (R): C 174.697 174.697 174.031 0.666 RESID 17 (R): CA 55.566 55.566 54.142 1.423 RESID 17 (R): CB 31.861 31.861 33.406 -1.544 RESID 17 (R): H 8.062 8.062 7.420 0.642 RESID 18 (D): N 120.404 120.404 123.625 -3.221 RESID 18 (D): HA 5.099 5.099 4.955 0.144 RESID 18 (D): C 175.927 175.927 175.400 0.527 RESID 18 (D): CA 54.143 54.143 54.429 -0.286 RESID 18 (D): CB 41.350 41.350 40.609 0.741 RESID 18 (D): H 8.356 8.356 8.547 -0.191 RESID 19 (V): N 124.661 124.661 127.113 -2.452 RESID 19 (V): HA 4.204 4.204 4.516 -0.312 RESID 19 (V): C 175.123 175.123 175.421 -0.298 RESID 19 (V): CA 60.382 60.382 60.460 -0.078 RESID 19 (V): CB 31.516 31.516 36.390 -4.874 RESID 19 (V): H 9.129 9.129 8.774 0.355 RESID 20 (S): N 122.596 122.596 122.059 0.537 RESID 20 (S): HA 3.983 3.983 4.355 -0.372 RESID 20 (S): C 176.940 176.940 176.013 0.927 RESID 20 (S): CA 59.360 59.360 59.811 -0.451 RESID 20 (S): CB 63.420 63.420 63.066 0.354 RESID 20 (S): H 8.898 8.898 8.812 0.086 RESID 21 (A): N 128.126 128.126 130.195 -2.069 RESID 21 (A): HA 3.850 3.850 4.009 -0.159 RESID 21 (A): C 179.819 179.819 178.172 1.647 RESID 21 (A): CA 56.077 56.077 54.962 1.115 RESID 21 (A): CB 18.308 18.308 18.638 -0.330 RESID 21 (A): H 8.686 8.686 8.706 -0.020 RESID 22 (N): N 113.584 113.584 114.550 -0.966 RESID 22 (N): HA 4.558 4.558 4.566 -0.008 RESID 22 (N): C 175.865 175.865 176.415 -0.550 RESID 22 (N): CA 54.690 54.690 54.505 0.185 RESID 22 (N): CB 37.302 37.302 38.705 -1.403 RESID 22 (N): H 8.473 8.473 8.356 0.117 RESID 23 (R): N 118.561 118.561 118.070 0.491 RESID 23 (R): HA 4.755 4.755 4.536 0.219 RESID 23 (R): C 176.766 176.766 177.160 -0.394 RESID 23 (R): CA 54.877 54.877 55.740 -0.863 RESID 23 (R): CB 30.697 30.697 31.199 -0.502 RESID 23 (R): H 7.861 7.861 7.966 -0.105 RESID 24 (L): N 123.208 123.208 122.606 0.602 RESID 24 (L): HA 3.992 3.992 4.153 -0.161 RESID 24 (L): C 177.439 177.439 178.051 -0.612 RESID 24 (L): CA 58.645 58.645 58.024 0.621 RESID 24 (L): CB 42.396 42.396 41.333 1.063 RESID 24 (L): H 7.303 7.303 7.751 -0.448 RESID 25 (A): N 121.192 121.192 121.829 -0.637 RESID 25 (A): HA 4.057 4.057 3.954 0.103 RESID 25 (A): C 181.067 181.067 179.309 1.758 RESID 25 (A): CA 56.071 56.071 55.416 0.654 RESID 25 (A): CB 17.307 17.307 17.658 -0.351 RESID 25 (A): H 8.830 8.830 8.543 0.287 RESID 26 (A): N 120.783 120.783 121.088 -0.305 RESID 26 (A): HA 4.143 4.143 4.088 0.055 RESID 26 (A): C 180.834 180.834 179.637 1.197 RESID 26 (A): CA 54.660 54.660 54.861 -0.202 RESID 26 (A): CB 18.136 18.136 18.040 0.097 RESID 26 (A): H 8.277 8.277 7.956 0.321 RESID 27 (H): N 118.675 118.675 119.765 -1.090 RESID 27 (H): HA 4.204 4.204 4.252 -0.048 RESID 27 (H): C 177.857 177.857 177.542 0.315 RESID 27 (H): CA 60.382 60.382 59.821 0.561 RESID 27 (H): CB 28.752 28.752 29.943 -1.191 RESID 27 (H): H 8.395 8.395 8.472 -0.077 RESID 28 (L): N 119.169 119.169 119.771 -0.602 RESID 28 (L): HA 3.974 3.974 3.912 0.062 RESID 28 (L): C 178.536 178.536 179.084 -0.548 RESID 28 (L): CA 57.828 57.828 57.803 0.025 RESID 28 (L): CB 41.805 41.805 40.747 1.058 RESID 28 (L): H 9.074 9.074 8.707 0.367 RESID 29 (Q): N 115.830 115.830 118.208 -2.378 RESID 29 (Q): HA 3.992 3.992 3.961 0.031 RESID 29 (Q): C 177.830 177.830 178.823 -0.993 RESID 29 (Q): CA 58.645 58.645 58.853 -0.208 RESID 29 (Q): CB 28.577 28.577 27.960 0.616 RESID 29 (Q): H 7.415 7.415 8.173 -0.758 RESID 30 (R): N 115.848 115.848 120.223 -4.375 RESID 30 (R): HA 4.261 4.261 4.106 0.155 RESID 30 (R): C 176.758 176.758 178.462 -1.704 RESID 30 (R): CA 57.052 57.052 59.124 -2.072 RESID 30 (R): CB 31.269 31.269 30.344 0.925 RESID 30 (R): H 7.012 7.012 7.804 -0.792 RESID 31 (C): N 124.554 124.554 119.693 4.861 RESID 31 (C): HA 3.851 3.851 4.034 -0.183 RESID 31 (C): C 176.727 176.727 176.850 -0.123 RESID 31 (C): CA 62.250 62.250 63.151 -0.901 RESID 31 (C): CB 29.465 29.465 25.940 3.525 RESID 31 (C): H 8.560 8.560 8.434 0.126 RESID 32 (L): N 118.200 118.200 118.870 -0.670 RESID 32 (L): HA 4.242 4.242 4.201 0.041 RESID 32 (L): C 178.436 178.436 179.546 -1.110 RESID 32 (L): CA 55.601 55.601 57.632 -2.030 RESID 32 (L): CB 41.807 41.807 41.088 0.719 RESID 32 (L): H 8.062 8.062 8.457 -0.395 RESID 33 (S): N 114.569 114.569 116.450 -1.881 RESID 33 (S): HA 4.342 4.342 4.204 0.138 RESID 33 (S): C 175.194 175.194 176.209 -1.015 RESID 33 (S): CA 59.105 59.105 61.626 -2.521 RESID 33 (S): CB 63.650 63.650 63.221 0.429 RESID 33 (S): H 7.729 7.729 8.211 -0.482 RESID 34 (R): N 122.654 122.654 117.561 5.093 RESID 34 (R): HA 4.329 4.329 4.436 -0.107 RESID 34 (R): C 177.113 177.113 176.229 0.884 RESID 34 (R): CA 56.723 56.723 55.507 1.216 RESID 34 (R): CB 30.511 30.511 30.550 -0.039 RESID 34 (R): H 8.169 8.169 7.967 0.202 RESID 35 (G): N 109.282 109.282 107.124 2.158 RESID 35 (G): C 173.740 173.740 173.469 0.271 RESID 35 (G): CA 45.191 45.191 44.535 0.656 RESID 35 (G): H 8.276 8.276 7.735 0.541 RESID 36 (A): N 124.053 124.053 124.304 -0.251 RESID 36 (A): HA 4.339 4.339 4.306 0.033 RESID 36 (A): C 177.828 177.828 177.015 0.813 RESID 36 (A): CA 52.477 52.477 52.310 0.167 RESID 36 (A): CB 19.444 19.444 18.146 1.298 RESID 36 (A): H 8.212 8.212 7.855 0.357 RESID 37 (R): N 121.278 121.278 122.709 -1.431 RESID 37 (R): HA 4.326 4.326 4.630 -0.304 RESID 37 (R): C 175.564 175.564 175.659 -0.095 RESID 37 (R): CA 56.138 56.138 55.368 0.770 RESID 37 (R): CB 30.744 30.744 31.938 -1.194 RESID 37 (R): H 8.385 8.385 8.446 -0.061 N HA C CA CB H RESID 3 (Q): 4.253 -0.140 -0.381 -0.637 0.042 0.798 RESID 4 (Q): 3.579 0.161 -0.315 -1.451 0.383 0.165 RESID 5 (E): 2.909 -0.008 0.476 0.736 1.353 -0.029 RESID 6 (S): -4.682 0.001 -0.729 -1.833 -0.051 0.098 RESID 7 (S): 4.845 0.350 0.614 -1.990 2.203 -0.114 RESID 8 (Q): -0.782 -0.070 1.082 0.980 0.697 0.891 RESID 9 (Y): -4.309 0.228 -0.657 -0.373 1.008 0.441 RESID 10 (I): 0.666 -0.225 -0.040 1.062 -1.811 0.133 RESID 11 (H): -2.129 0.142 -0.757 -1.250 -0.105 0.276 RESID 12 (C): 3.177 -0.128 1.635 0.379 0.921 -0.066 RESID 13 (E): 2.027 -0.243 0.667 0.587 0.697 0.250 RESID 14 (N): 2.641 -0.152 0.227 0.182 -0.549 1.003 RESID 15 (C): 3.712 0.001 1.252 0.101 4.134 0.424 RESID 16 (G): 3.187 ----- 0.489 0.970 ----- 0.052 RESID 17 (R): 2.073 -0.134 0.666 1.423 -1.544 0.642 RESID 18 (D): -3.221 0.144 0.527 -0.286 0.741 -0.191 RESID 19 (V): -2.452 -0.312 -0.298 -0.078 -4.874 0.355 RESID 20 (S): 0.537 -0.372 0.927 -0.451 0.354 0.086 RESID 21 (A): -2.069 -0.159 1.647 1.115 -0.330 -0.020 RESID 22 (N): -0.966 -0.008 -0.550 0.185 -1.403 0.117 RESID 23 (R): 0.491 0.219 -0.394 -0.863 -0.502 -0.105 RESID 24 (L): 0.602 -0.161 -0.612 0.621 1.063 -0.448 RESID 25 (A): -0.637 0.103 1.758 0.654 -0.351 0.287 RESID 26 (A): -0.305 0.055 1.197 -0.202 0.097 0.321 RESID 27 (H): -1.090 -0.048 0.315 0.561 -1.191 -0.077 RESID 28 (L): -0.602 0.062 -0.548 0.025 1.058 0.367 RESID 29 (Q): -2.378 0.031 -0.993 -0.208 0.616 -0.758 RESID 30 (R): -4.375 0.155 -1.704 -2.072 0.925 -0.792 RESID 31 (C): 4.861 -0.183 -0.123 -0.901 3.525 0.126 RESID 32 (L): -0.670 0.041 -1.110 -2.030 0.719 -0.395 RESID 33 (S): -1.881 0.138 -1.015 -2.521 0.429 -0.482 RESID 34 (R): 5.093 -0.107 0.884 1.216 -0.039 0.202 RESID 35 (G): 2.158 ----- 0.271 0.656 ----- 0.541 RESID 36 (A): -0.251 0.033 0.813 0.167 1.298 0.357 RESID 37 (R): -1.431 -0.304 -0.095 0.770 -1.194 -0.061 DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 36 Average Difference: -0.083 +/- 3.207 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 37 Average Difference: 0.012 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 36 Average Difference: -0.155 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 36 Average Difference: 0.124 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.639 ppm Count: 34 Average Difference: -0.149 +/- 1.657 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 36 Average Difference: -0.084 +/- 0.474 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 123.566 -12.832 RESID 2 (K): C 176.984 176.984 176.724 0.260 RESID 2 (K): CA 56.647 56.647 57.749 -1.102 RESID 2 (K): CB 31.503 31.503 32.802 -1.299 RESID 2 (K): H 7.226 7.226 8.583 -1.357 RESID 3 (Q): N 122.422 122.422 118.116 4.306 RESID 3 (Q): HA 4.312 4.312 4.379 -0.067 RESID 3 (Q): C 176.145 176.145 175.617 0.528 RESID 3 (Q): CA 56.209 56.209 55.655 0.554 RESID 3 (Q): CB 29.254 29.254 28.258 0.996 RESID 3 (Q): H 8.732 8.732 8.400 0.332 RESID 4 (Q): N 122.268 122.268 118.968 3.300 RESID 4 (Q): HA 4.304 4.304 4.535 -0.231 RESID 4 (Q): C 176.243 176.243 174.798 1.445 RESID 4 (Q): CA 56.126 56.126 54.509 1.617 RESID 4 (Q): CB 29.379 29.379 30.548 -1.169 RESID 4 (Q): H 8.578 8.578 7.421 1.157 RESID 5 (E): N 123.075 123.075 120.436 2.639 RESID 5 (E): HA 4.322 4.322 4.374 -0.052 RESID 5 (E): C 176.781 176.781 176.766 0.015 RESID 5 (E): CA 56.832 56.832 56.061 0.771 RESID 5 (E): CB 30.385 30.385 30.236 0.148 RESID 5 (E): H 8.617 8.617 8.603 0.014 RESID 6 (S): N 117.046 117.046 117.890 -0.844 RESID 6 (S): HA 4.461 4.461 4.309 0.152 RESID 6 (S): C 174.711 174.711 174.270 0.441 RESID 6 (S): CA 58.583 58.583 59.352 -0.769 RESID 6 (S): CB 63.690 63.690 62.587 1.103 RESID 6 (S): H 8.503 8.503 8.588 -0.085 RESID 7 (S): N 117.960 117.960 122.814 -4.854 RESID 7 (S): HA 4.471 4.471 4.688 -0.217 RESID 7 (S): C 174.236 174.236 174.563 -0.327 RESID 7 (S): CA 58.431 58.431 58.278 0.153 RESID 7 (S): CB 63.835 63.835 63.742 0.093 RESID 7 (S): H 8.425 8.425 8.558 -0.133 RESID 8 (Q): N 121.998 121.998 123.250 -1.252 RESID 8 (Q): HA 4.306 4.306 4.367 -0.061 RESID 8 (Q): C 175.259 175.259 175.095 0.164 RESID 8 (Q): CA 56.138 56.138 55.812 0.326 RESID 8 (Q): CB 29.547 29.547 29.564 -0.017 RESID 8 (Q): H 8.348 8.348 8.890 -0.542 RESID 9 (Y): N 121.036 121.036 119.550 1.486 RESID 9 (Y): HA 4.867 4.867 4.762 0.105 RESID 9 (Y): C 174.903 174.903 175.908 -1.005 RESID 9 (Y): CA 57.382 57.382 57.913 -0.531 RESID 9 (Y): CB 41.064 41.064 39.583 1.481 RESID 9 (Y): H 8.488 8.488 7.847 0.641 RESID 10 (I): N 123.035 123.035 119.591 3.444 RESID 10 (I): HA 4.324 4.324 4.536 -0.212 RESID 10 (I): C 174.394 174.394 174.254 0.140 RESID 10 (I): CA 59.411 59.411 58.282 1.129 RESID 10 (I): CB 41.004 41.004 42.657 -1.653 RESID 10 (I): H 9.343 9.343 8.997 0.346 RESID 11 (H): N 125.687 125.687 123.495 2.192 RESID 11 (H): HA 4.816 4.816 4.754 0.062 RESID 11 (H): C 174.031 174.031 174.285 -0.254 RESID 11 (H): CA 55.856 55.856 54.884 0.972 RESID 11 (H): CB 29.193 29.193 29.318 -0.125 RESID 11 (H): H 8.818 8.818 8.267 0.551 RESID 12 (C): N 131.335 131.335 125.998 5.337 RESID 12 (C): HA 4.364 4.364 4.387 -0.023 RESID 12 (C): C 176.907 176.907 175.703 1.204 RESID 12 (C): CA 59.018 59.018 59.205 -0.187 RESID 12 (C): CB 30.032 30.032 29.112 0.920 RESID 12 (C): H 8.843 8.843 8.893 -0.050 RESID 13 (E): N 128.978 128.978 126.423 2.555 RESID 13 (E): HA 4.095 4.095 4.277 -0.182 RESID 13 (E): C 177.030 177.030 177.079 -0.049 RESID 13 (E): CA 57.947 57.947 58.143 -0.196 RESID 13 (E): CB 29.812 29.812 29.537 0.275 RESID 13 (E): H 9.025 9.025 8.809 0.216 RESID 14 (N): N 120.688 120.688 117.645 3.043 RESID 14 (N): HA 4.640 4.640 4.688 -0.048 RESID 14 (N): C 175.730 175.730 176.357 -0.627 RESID 14 (N): CA 56.109 56.109 55.188 0.921 RESID 14 (N): CB 39.765 39.765 39.857 -0.092 RESID 14 (N): H 9.023 9.023 8.176 0.847 RESID 15 (C): N 115.137 115.137 114.743 0.394 RESID 15 (C): HA 4.946 4.946 4.987 -0.041 RESID 15 (C): C 176.727 176.727 175.869 0.858 RESID 15 (C): CA 57.767 57.767 57.037 0.730 RESID 15 (C): CB 32.823 32.823 28.616 4.207 RESID 15 (C): H 7.938 7.938 7.804 0.134 RESID 16 (G): N 114.177 114.177 110.836 3.341 RESID 16 (G): C 173.485 173.485 173.699 -0.214 RESID 16 (G): CA 46.430 46.430 45.875 0.555 RESID 16 (G): H 8.075 8.075 8.141 -0.066 RESID 17 (R): N 120.954 120.954 119.505 1.449 RESID 17 (R): HA 4.369 4.369 4.585 -0.216 RESID 17 (R): C 174.697 174.697 174.776 -0.079 RESID 17 (R): CA 55.566 55.566 54.221 1.345 RESID 17 (R): CB 31.861 31.861 33.019 -1.158 RESID 17 (R): H 8.062 8.062 7.736 0.326 RESID 18 (D): N 120.404 120.404 127.253 -6.849 RESID 18 (D): HA 5.099 5.099 4.666 0.433 RESID 18 (D): C 175.927 175.927 175.626 0.301 RESID 18 (D): CA 54.143 54.143 55.478 -1.335 RESID 18 (D): CB 41.350 41.350 40.375 0.975 RESID 18 (D): H 8.356 8.356 8.786 -0.430 RESID 19 (V): N 124.661 124.661 125.775 -1.114 RESID 19 (V): HA 4.204 4.204 4.504 -0.300 RESID 19 (V): C 175.123 175.123 175.222 -0.099 RESID 19 (V): CA 60.382 60.382 59.985 0.397 RESID 19 (V): CB 31.516 31.516 36.246 -4.730 RESID 19 (V): H 9.129 9.129 8.892 0.237 RESID 20 (S): N 122.596 122.596 119.160 3.436 RESID 20 (S): HA 3.983 3.983 4.101 -0.118 RESID 20 (S): C 176.940 176.940 175.953 0.987 RESID 20 (S): CA 59.360 59.360 59.084 0.276 RESID 20 (S): CB 63.420 63.420 63.407 0.013 RESID 20 (S): H 8.898 8.898 8.753 0.145 RESID 21 (A): N 128.126 128.126 130.893 -2.767 RESID 21 (A): HA 3.850 3.850 4.167 -0.317 RESID 21 (A): C 179.819 179.819 177.592 2.227 RESID 21 (A): CA 56.077 56.077 54.181 1.896 RESID 21 (A): CB 18.308 18.308 18.657 -0.349 RESID 21 (A): H 8.686 8.686 8.998 -0.312 RESID 22 (N): N 113.584 113.584 114.783 -1.199 RESID 22 (N): HA 4.558 4.558 4.669 -0.111 RESID 22 (N): C 175.865 175.865 176.282 -0.417 RESID 22 (N): CA 54.690 54.690 54.223 0.467 RESID 22 (N): CB 37.302 37.302 39.061 -1.759 RESID 22 (N): H 8.473 8.473 7.583 0.890 RESID 23 (R): N 118.561 118.561 119.195 -0.634 RESID 23 (R): HA 4.755 4.755 4.527 0.228 RESID 23 (R): C 176.766 176.766 177.216 -0.450 RESID 23 (R): CA 54.877 54.877 55.506 -0.629 RESID 23 (R): CB 30.697 30.697 30.820 -0.122 RESID 23 (R): H 7.861 7.861 7.722 0.139 RESID 24 (L): N 123.208 123.208 121.698 1.510 RESID 24 (L): HA 3.992 3.992 4.115 -0.123 RESID 24 (L): C 177.439 177.439 178.099 -0.660 RESID 24 (L): CA 58.645 58.645 57.909 0.736 RESID 24 (L): CB 42.396 42.396 41.050 1.346 RESID 24 (L): H 7.303 7.303 7.763 -0.460 RESID 25 (A): N 121.192 121.192 121.318 -0.126 RESID 25 (A): HA 4.057 4.057 3.993 0.064 RESID 25 (A): C 181.067 181.067 179.053 2.014 RESID 25 (A): CA 56.071 56.071 55.325 0.746 RESID 25 (A): CB 17.307 17.307 17.810 -0.503 RESID 25 (A): H 8.830 8.830 8.444 0.386 RESID 26 (A): N 120.783 120.783 121.310 -0.527 RESID 26 (A): HA 4.143 4.143 4.156 -0.013 RESID 26 (A): C 180.834 180.834 179.344 1.490 RESID 26 (A): CA 54.660 54.660 54.614 0.046 RESID 26 (A): CB 18.136 18.136 18.281 -0.145 RESID 26 (A): H 8.277 8.277 8.093 0.184 RESID 27 (H): N 118.675 118.675 119.453 -0.778 RESID 27 (H): HA 4.204 4.204 4.271 -0.067 RESID 27 (H): C 177.857 177.857 177.523 0.334 RESID 27 (H): CA 60.382 60.382 59.798 0.584 RESID 27 (H): CB 28.752 28.752 29.967 -1.215 RESID 27 (H): H 8.395 8.395 8.374 0.021 RESID 28 (L): N 119.169 119.169 120.090 -0.921 RESID 28 (L): HA 3.974 3.974 3.910 0.064 RESID 28 (L): C 178.536 178.536 179.278 -0.742 RESID 28 (L): CA 57.828 57.828 58.048 -0.220 RESID 28 (L): CB 41.805 41.805 40.726 1.079 RESID 28 (L): H 9.074 9.074 8.501 0.573 RESID 29 (Q): N 115.830 115.830 118.615 -2.785 RESID 29 (Q): HA 3.992 3.992 3.957 0.035 RESID 29 (Q): C 177.830 177.830 178.565 -0.735 RESID 29 (Q): CA 58.645 58.645 59.205 -0.560 RESID 29 (Q): CB 28.577 28.577 28.079 0.498 RESID 29 (Q): H 7.415 7.415 8.100 -0.685 RESID 30 (R): N 115.848 115.848 120.416 -4.568 RESID 30 (R): HA 4.261 4.261 4.167 0.094 RESID 30 (R): C 176.758 176.758 178.418 -1.660 RESID 30 (R): CA 57.052 57.052 58.341 -1.289 RESID 30 (R): CB 31.269 31.269 29.766 1.503 RESID 30 (R): H 7.012 7.012 7.813 -0.801 RESID 31 (C): N 124.554 124.554 119.398 5.156 RESID 31 (C): HA 3.851 3.851 4.407 -0.556 RESID 31 (C): C 176.727 176.727 176.699 0.028 RESID 31 (C): CA 62.250 62.250 61.727 0.523 RESID 31 (C): CB 29.465 29.465 25.695 3.770 RESID 31 (C): H 8.560 8.560 8.302 0.258 RESID 32 (L): N 118.200 118.200 118.906 -0.706 RESID 32 (L): HA 4.242 4.242 4.220 0.022 RESID 32 (L): C 178.436 178.436 179.101 -0.665 RESID 32 (L): CA 55.601 55.601 57.132 -1.530 RESID 32 (L): CB 41.807 41.807 41.529 0.279 RESID 32 (L): H 8.062 8.062 8.360 -0.298 RESID 33 (S): N 114.569 114.569 114.684 -0.115 RESID 33 (S): HA 4.342 4.342 4.287 0.055 RESID 33 (S): C 175.194 175.194 174.490 0.704 RESID 33 (S): CA 59.105 59.105 60.514 -1.409 RESID 33 (S): CB 63.650 63.650 63.946 -0.296 RESID 33 (S): H 7.729 7.729 8.081 -0.352 RESID 34 (R): N 122.654 122.654 116.469 6.185 RESID 34 (R): HA 4.329 4.329 4.652 -0.323 RESID 34 (R): C 177.113 177.113 175.145 1.968 RESID 34 (R): CA 56.723 56.723 54.237 2.486 RESID 34 (R): CB 30.511 30.511 31.686 -1.175 RESID 34 (R): H 8.169 8.169 7.937 0.232 RESID 35 (G): N 109.282 109.282 109.009 0.273 RESID 35 (G): C 173.740 173.740 174.171 -0.431 RESID 35 (G): CA 45.191 45.191 44.785 0.406 RESID 35 (G): H 8.276 8.276 8.637 -0.361 RESID 36 (A): N 124.053 124.053 122.677 1.376 RESID 36 (A): HA 4.339 4.339 4.641 -0.302 RESID 36 (A): C 177.828 177.828 176.833 0.995 RESID 36 (A): CA 52.477 52.477 51.856 0.621 RESID 36 (A): CB 19.444 19.444 19.630 -0.186 RESID 36 (A): H 8.212 8.212 7.963 0.249 RESID 37 (R): N 121.278 121.278 120.225 1.053 RESID 37 (R): HA 4.326 4.326 4.070 0.256 RESID 37 (R): C 175.564 175.564 175.150 0.414 RESID 37 (R): CA 56.138 56.138 56.405 -0.267 RESID 37 (R): CB 30.744 30.744 30.541 0.203 RESID 37 (R): H 8.385 8.385 8.587 -0.202 N HA C CA CB H RESID 3 (Q): 4.306 -0.067 0.528 0.554 0.996 0.332 RESID 4 (Q): 3.300 -0.231 1.445 1.617 -1.169 1.157 RESID 5 (E): 2.639 -0.052 0.015 0.771 0.148 0.014 RESID 6 (S): -0.844 0.152 0.441 -0.769 1.103 -0.085 RESID 7 (S): -4.854 -0.217 -0.327 0.153 0.093 -0.133 RESID 8 (Q): -1.252 -0.061 0.164 0.326 -0.017 -0.542 RESID 9 (Y): 1.486 0.105 -1.005 -0.531 1.481 0.641 RESID 10 (I): 3.444 -0.212 0.140 1.129 -1.653 0.346 RESID 11 (H): 2.192 0.062 -0.254 0.972 -0.125 0.551 RESID 12 (C): 5.337 -0.023 1.204 -0.187 0.920 -0.050 RESID 13 (E): 2.555 -0.182 -0.049 -0.196 0.275 0.216 RESID 14 (N): 3.043 -0.048 -0.627 0.921 -0.092 0.847 RESID 15 (C): 0.394 -0.041 0.858 0.730 4.207 0.134 RESID 16 (G): 3.341 ----- -0.214 0.555 ----- -0.066 RESID 17 (R): 1.449 -0.216 -0.079 1.345 -1.158 0.326 RESID 18 (D): -6.849 0.433 0.301 -1.335 0.975 -0.430 RESID 19 (V): -1.114 -0.300 -0.099 0.397 -4.730 0.237 RESID 20 (S): 3.436 -0.118 0.987 0.276 0.013 0.145 RESID 21 (A): -2.767 -0.317 2.227 1.896 -0.349 -0.312 RESID 22 (N): -1.199 -0.111 -0.417 0.467 -1.759 0.890 RESID 23 (R): -0.634 0.228 -0.450 -0.629 -0.122 0.139 RESID 24 (L): 1.510 -0.123 -0.660 0.736 1.346 -0.460 RESID 25 (A): -0.126 0.064 2.014 0.746 -0.503 0.386 RESID 26 (A): -0.527 -0.013 1.490 0.046 -0.145 0.184 RESID 27 (H): -0.778 -0.067 0.334 0.584 -1.215 0.021 RESID 28 (L): -0.921 0.064 -0.742 -0.220 1.079 0.573 RESID 29 (Q): -2.785 0.035 -0.735 -0.560 0.498 -0.685 RESID 30 (R): -4.568 0.094 -1.660 -1.289 1.503 -0.801 RESID 31 (C): 5.156 -0.556 0.028 0.523 3.770 0.258 RESID 32 (L): -0.706 0.022 -0.665 -1.530 0.279 -0.298 RESID 33 (S): -0.115 0.055 0.704 -1.409 -0.296 -0.352 RESID 34 (R): 6.185 -0.323 1.968 2.486 -1.175 0.232 RESID 35 (G): 0.273 ----- -0.431 0.406 ----- -0.361 RESID 36 (A): 1.376 -0.302 0.995 0.621 -0.186 0.249 RESID 37 (R): 1.053 0.256 0.414 -0.267 0.203 -0.202 DATA CS_STAT_INFO N RMS: 3.629 ppm Count: 36 Average Difference: -0.267 +/- 3.670 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 37 Average Difference: 0.040 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 36 Average Difference: -0.225 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 36 Average Difference: -0.229 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 1.532 ppm Count: 34 Average Difference: -0.085 +/- 1.553 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 36 Average Difference: -0.048 +/- 0.502 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 119.186 -8.452 RESID 2 (K): C 176.984 176.984 176.276 0.708 RESID 2 (K): CA 56.647 56.647 57.290 -0.643 RESID 2 (K): CB 31.503 31.503 33.538 -2.035 RESID 2 (K): H 7.226 7.226 8.723 -1.497 RESID 3 (Q): N 122.422 122.422 120.580 1.842 RESID 3 (Q): HA 4.312 4.312 4.177 0.135 RESID 3 (Q): C 176.145 176.145 173.585 2.560 RESID 3 (Q): CA 56.209 56.209 56.641 -0.432 RESID 3 (Q): CB 29.254 29.254 28.330 0.924 RESID 3 (Q): H 8.732 8.732 8.493 0.239 RESID 4 (Q): N 122.268 122.268 120.240 2.028 RESID 4 (Q): HA 4.304 4.304 4.600 -0.296 RESID 4 (Q): C 176.243 176.243 175.570 0.673 RESID 4 (Q): CA 56.126 56.126 55.299 0.827 RESID 4 (Q): CB 29.379 29.379 30.844 -1.465 RESID 4 (Q): H 8.578 8.578 7.993 0.585 RESID 5 (E): N 123.075 123.075 116.675 6.400 RESID 5 (E): HA 4.322 4.322 3.962 0.360 RESID 5 (E): C 176.781 176.781 176.344 0.437 RESID 5 (E): CA 56.832 56.832 58.764 -1.932 RESID 5 (E): CB 30.385 30.385 28.037 2.348 RESID 5 (E): H 8.617 8.617 9.056 -0.439 RESID 6 (S): N 117.046 117.046 115.806 1.240 RESID 6 (S): HA 4.461 4.461 4.386 0.075 RESID 6 (S): C 174.711 174.711 175.282 -0.571 RESID 6 (S): CA 58.583 58.583 60.122 -1.539 RESID 6 (S): CB 63.690 63.690 63.639 0.051 RESID 6 (S): H 8.503 8.503 8.174 0.329 RESID 7 (S): N 117.960 117.960 117.834 0.126 RESID 7 (S): HA 4.471 4.471 4.654 -0.183 RESID 7 (S): C 174.236 174.236 173.752 0.484 RESID 7 (S): CA 58.431 58.431 58.860 -0.429 RESID 7 (S): CB 63.835 63.835 61.836 1.999 RESID 7 (S): H 8.425 8.425 8.113 0.312 RESID 8 (Q): N 121.998 121.998 122.545 -0.547 RESID 8 (Q): HA 4.306 4.306 4.286 0.020 RESID 8 (Q): C 175.259 175.259 174.050 1.209 RESID 8 (Q): CA 56.138 56.138 55.232 0.906 RESID 8 (Q): CB 29.547 29.547 28.952 0.595 RESID 8 (Q): H 8.348 8.348 7.618 0.730 RESID 9 (Y): N 121.036 121.036 117.891 3.145 RESID 9 (Y): HA 4.867 4.867 4.738 0.129 RESID 9 (Y): C 174.903 174.903 175.394 -0.491 RESID 9 (Y): CA 57.382 57.382 57.304 0.078 RESID 9 (Y): CB 41.064 41.064 39.588 1.476 RESID 9 (Y): H 8.488 8.488 7.466 1.022 RESID 10 (I): N 123.035 123.035 121.890 1.145 RESID 10 (I): HA 4.324 4.324 4.500 -0.176 RESID 10 (I): C 174.394 174.394 174.673 -0.279 RESID 10 (I): CA 59.411 59.411 58.314 1.097 RESID 10 (I): CB 41.004 41.004 42.834 -1.830 RESID 10 (I): H 9.343 9.343 9.182 0.161 RESID 11 (H): N 125.687 125.687 126.581 -0.894 RESID 11 (H): HA 4.816 4.816 4.694 0.122 RESID 11 (H): C 174.031 174.031 174.744 -0.713 RESID 11 (H): CA 55.856 55.856 57.009 -1.153 RESID 11 (H): CB 29.193 29.193 29.407 -0.214 RESID 11 (H): H 8.818 8.818 8.493 0.325 RESID 12 (C): N 131.335 131.335 128.650 2.685 RESID 12 (C): HA 4.364 4.364 4.489 -0.125 RESID 12 (C): C 176.907 176.907 174.726 2.181 RESID 12 (C): CA 59.018 59.018 58.461 0.557 RESID 12 (C): CB 30.032 30.032 28.558 1.474 RESID 12 (C): H 8.843 8.843 8.847 -0.004 RESID 13 (E): N 128.978 128.978 127.446 1.532 RESID 13 (E): HA 4.095 4.095 4.261 -0.166 RESID 13 (E): C 177.030 177.030 176.493 0.537 RESID 13 (E): CA 57.947 57.947 57.486 0.461 RESID 13 (E): CB 29.812 29.812 29.223 0.589 RESID 13 (E): H 9.025 9.025 8.868 0.157 RESID 14 (N): N 120.688 120.688 118.308 2.380 RESID 14 (N): HA 4.640 4.640 4.672 -0.032 RESID 14 (N): C 175.730 175.730 176.027 -0.297 RESID 14 (N): CA 56.109 56.109 54.909 1.200 RESID 14 (N): CB 39.765 39.765 39.505 0.260 RESID 14 (N): H 9.023 9.023 7.781 1.242 RESID 15 (C): N 115.137 115.137 113.863 1.274 RESID 15 (C): HA 4.946 4.946 4.763 0.183 RESID 15 (C): C 176.727 176.727 175.297 1.430 RESID 15 (C): CA 57.767 57.767 57.448 0.319 RESID 15 (C): CB 32.823 32.823 28.045 4.778 RESID 15 (C): H 7.938 7.938 7.571 0.367 RESID 16 (G): N 114.177 114.177 110.903 3.274 RESID 16 (G): C 173.485 173.485 173.494 -0.009 RESID 16 (G): CA 46.430 46.430 45.306 1.123 RESID 16 (G): H 8.075 8.075 7.924 0.151 RESID 17 (R): N 120.954 120.954 119.075 1.879 RESID 17 (R): HA 4.369 4.369 4.539 -0.170 RESID 17 (R): C 174.697 174.697 173.582 1.115 RESID 17 (R): CA 55.566 55.566 53.776 1.790 RESID 17 (R): CB 31.861 31.861 33.612 -1.751 RESID 17 (R): H 8.062 8.062 7.457 0.605 RESID 18 (D): N 120.404 120.404 124.022 -3.618 RESID 18 (D): HA 5.099 5.099 5.178 -0.079 RESID 18 (D): C 175.927 175.927 175.238 0.689 RESID 18 (D): CA 54.143 54.143 53.870 0.273 RESID 18 (D): CB 41.350 41.350 41.164 0.186 RESID 18 (D): H 8.356 8.356 8.557 -0.201 RESID 19 (V): N 124.661 124.661 125.083 -0.422 RESID 19 (V): HA 4.204 4.204 4.455 -0.251 RESID 19 (V): C 175.123 175.123 175.806 -0.683 RESID 19 (V): CA 60.382 60.382 59.712 0.670 RESID 19 (V): CB 31.516 31.516 36.190 -4.674 RESID 19 (V): H 9.129 9.129 8.743 0.386 RESID 20 (S): N 122.596 122.596 121.922 0.674 RESID 20 (S): HA 3.983 3.983 4.255 -0.272 RESID 20 (S): C 176.940 176.940 175.988 0.952 RESID 20 (S): CA 59.360 59.360 59.817 -0.457 RESID 20 (S): CB 63.420 63.420 62.946 0.474 RESID 20 (S): H 8.898 8.898 9.013 -0.115 RESID 21 (A): N 128.126 128.126 130.127 -2.001 RESID 21 (A): HA 3.850 3.850 4.022 -0.172 RESID 21 (A): C 179.819 179.819 179.006 0.813 RESID 21 (A): CA 56.077 56.077 54.986 1.091 RESID 21 (A): CB 18.308 18.308 18.705 -0.397 RESID 21 (A): H 8.686 8.686 9.115 -0.429 RESID 22 (N): N 113.584 113.584 115.038 -1.454 RESID 22 (N): HA 4.558 4.558 4.603 -0.045 RESID 22 (N): C 175.865 175.865 176.587 -0.722 RESID 22 (N): CA 54.690 54.690 54.584 0.105 RESID 22 (N): CB 37.302 37.302 38.823 -1.521 RESID 22 (N): H 8.473 8.473 8.500 -0.027 RESID 23 (R): N 118.561 118.561 118.847 -0.286 RESID 23 (R): HA 4.755 4.755 4.504 0.251 RESID 23 (R): C 176.766 176.766 177.150 -0.384 RESID 23 (R): CA 54.877 54.877 55.968 -1.091 RESID 23 (R): CB 30.697 30.697 30.945 -0.248 RESID 23 (R): H 7.861 7.861 8.000 -0.139 RESID 24 (L): N 123.208 123.208 122.259 0.949 RESID 24 (L): HA 3.992 3.992 4.230 -0.238 RESID 24 (L): C 177.439 177.439 177.929 -0.490 RESID 24 (L): CA 58.645 58.645 57.548 1.097 RESID 24 (L): CB 42.396 42.396 41.316 1.080 RESID 24 (L): H 7.303 7.303 7.706 -0.403 RESID 25 (A): N 121.192 121.192 121.913 -0.721 RESID 25 (A): HA 4.057 4.057 3.909 0.148 RESID 25 (A): C 181.067 181.067 179.157 1.910 RESID 25 (A): CA 56.071 56.071 55.491 0.580 RESID 25 (A): CB 17.307 17.307 17.646 -0.339 RESID 25 (A): H 8.830 8.830 8.548 0.282 RESID 26 (A): N 120.783 120.783 120.559 0.224 RESID 26 (A): HA 4.143 4.143 4.024 0.119 RESID 26 (A): C 180.834 180.834 179.500 1.334 RESID 26 (A): CA 54.660 54.660 54.718 -0.058 RESID 26 (A): CB 18.136 18.136 18.234 -0.098 RESID 26 (A): H 8.277 8.277 8.076 0.201 RESID 27 (H): N 118.675 118.675 119.925 -1.250 RESID 27 (H): HA 4.204 4.204 4.240 -0.036 RESID 27 (H): C 177.857 177.857 177.514 0.343 RESID 27 (H): CA 60.382 60.382 59.810 0.571 RESID 27 (H): CB 28.752 28.752 29.898 -1.145 RESID 27 (H): H 8.395 8.395 8.131 0.264 RESID 28 (L): N 119.169 119.169 119.650 -0.481 RESID 28 (L): HA 3.974 3.974 3.912 0.062 RESID 28 (L): C 178.536 178.536 179.112 -0.576 RESID 28 (L): CA 57.828 57.828 57.921 -0.093 RESID 28 (L): CB 41.805 41.805 40.817 0.988 RESID 28 (L): H 9.074 9.074 8.786 0.288 RESID 29 (Q): N 115.830 115.830 118.383 -2.553 RESID 29 (Q): HA 3.992 3.992 3.943 0.049 RESID 29 (Q): C 177.830 177.830 178.683 -0.853 RESID 29 (Q): CA 58.645 58.645 58.858 -0.213 RESID 29 (Q): CB 28.577 28.577 27.989 0.588 RESID 29 (Q): H 7.415 7.415 8.057 -0.642 RESID 30 (R): N 115.848 115.848 120.142 -4.294 RESID 30 (R): HA 4.261 4.261 4.110 0.151 RESID 30 (R): C 176.758 176.758 178.539 -1.781 RESID 30 (R): CA 57.052 57.052 58.997 -1.945 RESID 30 (R): CB 31.269 31.269 30.393 0.876 RESID 30 (R): H 7.012 7.012 7.844 -0.832 RESID 31 (C): N 124.554 124.554 119.217 5.337 RESID 31 (C): HA 3.851 3.851 4.002 -0.151 RESID 31 (C): C 176.727 176.727 176.910 -0.183 RESID 31 (C): CA 62.250 62.250 63.066 -0.816 RESID 31 (C): CB 29.465 29.465 26.296 3.169 RESID 31 (C): H 8.560 8.560 8.407 0.153 RESID 32 (L): N 118.200 118.200 117.749 0.451 RESID 32 (L): HA 4.242 4.242 4.127 0.115 RESID 32 (L): C 178.436 178.436 178.377 0.059 RESID 32 (L): CA 55.601 55.601 56.527 -0.926 RESID 32 (L): CB 41.807 41.807 41.985 -0.178 RESID 32 (L): H 8.062 8.062 8.366 -0.304 RESID 33 (S): N 114.569 114.569 113.895 0.674 RESID 33 (S): HA 4.342 4.342 4.287 0.055 RESID 33 (S): C 175.194 175.194 176.056 -0.862 RESID 33 (S): CA 59.105 59.105 60.609 -1.504 RESID 33 (S): CB 63.650 63.650 63.479 0.171 RESID 33 (S): H 7.729 7.729 7.925 -0.196 RESID 34 (R): N 122.654 122.654 119.165 3.489 RESID 34 (R): HA 4.329 4.329 4.437 -0.108 RESID 34 (R): C 177.113 177.113 177.140 -0.027 RESID 34 (R): CA 56.723 56.723 56.005 0.718 RESID 34 (R): CB 30.511 30.511 31.031 -0.520 RESID 34 (R): H 8.169 8.169 7.743 0.426 RESID 35 (G): N 109.282 109.282 109.222 0.060 RESID 35 (G): C 173.740 173.740 173.006 0.734 RESID 35 (G): CA 45.191 45.191 44.302 0.889 RESID 35 (G): H 8.276 8.276 7.707 0.569 RESID 36 (A): N 124.053 124.053 124.549 -0.496 RESID 36 (A): HA 4.339 4.339 4.491 -0.152 RESID 36 (A): C 177.828 177.828 177.935 -0.107 RESID 36 (A): CA 52.477 52.477 51.613 0.864 RESID 36 (A): CB 19.444 19.444 19.121 0.323 RESID 36 (A): H 8.212 8.212 7.514 0.698 RESID 37 (R): N 121.278 121.278 124.027 -2.749 RESID 37 (R): HA 4.326 4.326 4.165 0.161 RESID 37 (R): C 175.564 175.564 175.947 -0.383 RESID 37 (R): CA 56.138 56.138 56.287 -0.149 RESID 37 (R): CB 30.744 30.744 30.528 0.216 RESID 37 (R): H 8.385 8.385 8.988 -0.603 N HA C CA CB H RESID 3 (Q): 1.842 0.135 2.560 -0.432 0.924 0.239 RESID 4 (Q): 2.028 -0.296 0.673 0.827 -1.465 0.585 RESID 5 (E): 6.400 0.360 0.437 -1.932 2.348 -0.439 RESID 6 (S): 1.240 0.075 -0.571 -1.539 0.051 0.329 RESID 7 (S): 0.126 -0.183 0.484 -0.429 1.999 0.312 RESID 8 (Q): -0.547 0.020 1.209 0.906 0.595 0.730 RESID 9 (Y): 3.145 0.129 -0.491 0.078 1.476 1.022 RESID 10 (I): 1.145 -0.176 -0.279 1.097 -1.830 0.161 RESID 11 (H): -0.894 0.122 -0.713 -1.153 -0.214 0.325 RESID 12 (C): 2.685 -0.125 2.181 0.557 1.474 -0.004 RESID 13 (E): 1.532 -0.166 0.537 0.461 0.589 0.157 RESID 14 (N): 2.380 -0.032 -0.297 1.200 0.260 1.242 RESID 15 (C): 1.274 0.183 1.430 0.319 4.778 0.367 RESID 16 (G): 3.274 ----- -0.009 1.123 ----- 0.151 RESID 17 (R): 1.879 -0.170 1.115 1.790 -1.751 0.605 RESID 18 (D): -3.618 -0.079 0.689 0.273 0.186 -0.201 RESID 19 (V): -0.422 -0.251 -0.683 0.670 -4.674 0.386 RESID 20 (S): 0.674 -0.272 0.952 -0.457 0.474 -0.115 RESID 21 (A): -2.001 -0.172 0.813 1.091 -0.397 -0.429 RESID 22 (N): -1.454 -0.045 -0.722 0.105 -1.521 -0.027 RESID 23 (R): -0.286 0.251 -0.384 -1.091 -0.248 -0.139 RESID 24 (L): 0.949 -0.238 -0.490 1.097 1.080 -0.403 RESID 25 (A): -0.721 0.148 1.910 0.580 -0.339 0.282 RESID 26 (A): 0.224 0.119 1.334 -0.058 -0.098 0.201 RESID 27 (H): -1.250 -0.036 0.343 0.571 -1.145 0.264 RESID 28 (L): -0.481 0.062 -0.576 -0.093 0.988 0.288 RESID 29 (Q): -2.553 0.049 -0.853 -0.213 0.588 -0.642 RESID 30 (R): -4.294 0.151 -1.781 -1.945 0.876 -0.832 RESID 31 (C): 5.337 -0.151 -0.183 -0.816 3.169 0.153 RESID 32 (L): 0.451 0.115 0.059 -0.926 -0.178 -0.304 RESID 33 (S): 0.674 0.055 -0.862 -1.504 0.171 -0.196 RESID 34 (R): 3.489 -0.108 -0.027 0.718 -0.520 0.426 RESID 35 (G): 0.060 ----- 0.734 0.889 ----- 0.569 RESID 36 (A): -0.496 -0.152 -0.107 0.864 0.323 0.698 RESID 37 (R): -2.749 0.161 -0.383 -0.149 0.216 -0.603 DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 36 Average Difference: -0.294 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 37 Average Difference: -0.005 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 36 Average Difference: -0.243 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 0.945 ppm Count: 36 Average Difference: -0.051 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 1.635 ppm Count: 34 Average Difference: -0.181 +/- 1.650 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 36 Average Difference: -0.102 +/- 0.532 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 121.586 -10.852 RESID 2 (K): C 176.984 176.984 175.744 1.240 RESID 2 (K): CA 56.647 56.647 55.552 1.095 RESID 2 (K): CB 31.503 31.503 35.609 -4.106 RESID 2 (K): H 7.226 7.226 8.267 -1.041 RESID 3 (Q): N 122.422 122.422 123.913 -1.491 RESID 3 (Q): HA 4.312 4.312 4.570 -0.258 RESID 3 (Q): C 176.145 176.145 176.121 0.024 RESID 3 (Q): CA 56.209 56.209 55.100 1.109 RESID 3 (Q): CB 29.254 29.254 28.641 0.613 RESID 3 (Q): H 8.732 8.732 8.518 0.214 RESID 4 (Q): N 122.268 122.268 124.045 -1.777 RESID 4 (Q): HA 4.304 4.304 4.109 0.195 RESID 4 (Q): C 176.243 176.243 175.475 0.768 RESID 4 (Q): CA 56.126 56.126 56.976 -0.850 RESID 4 (Q): CB 29.379 29.379 29.314 0.065 RESID 4 (Q): H 8.578 8.578 8.749 -0.171 RESID 5 (E): N 123.075 123.075 119.429 3.646 RESID 5 (E): HA 4.322 4.322 4.562 -0.240 RESID 5 (E): C 176.781 176.781 175.144 1.637 RESID 5 (E): CA 56.832 56.832 55.075 1.757 RESID 5 (E): CB 30.385 30.385 31.679 -1.294 RESID 5 (E): H 8.617 8.617 8.295 0.322 RESID 6 (S): N 117.046 117.046 119.300 -2.254 RESID 6 (S): HA 4.461 4.461 4.471 -0.010 RESID 6 (S): C 174.711 174.711 174.703 0.008 RESID 6 (S): CA 58.583 58.583 58.624 -0.042 RESID 6 (S): CB 63.690 63.690 63.440 0.250 RESID 6 (S): H 8.503 8.503 8.669 -0.166 RESID 7 (S): N 117.960 117.960 123.239 -5.279 RESID 7 (S): HA 4.471 4.471 4.639 -0.168 RESID 7 (S): C 174.236 174.236 174.935 -0.699 RESID 7 (S): CA 58.431 58.431 58.677 -0.246 RESID 7 (S): CB 63.835 63.835 61.904 1.931 RESID 7 (S): H 8.425 8.425 8.992 -0.567 RESID 8 (Q): N 121.998 121.998 122.177 -0.179 RESID 8 (Q): HA 4.306 4.306 4.234 0.072 RESID 8 (Q): C 175.259 175.259 174.398 0.861 RESID 8 (Q): CA 56.138 56.138 55.827 0.311 RESID 8 (Q): CB 29.547 29.547 28.504 1.043 RESID 8 (Q): H 8.348 8.348 7.976 0.372 RESID 9 (Y): N 121.036 121.036 118.326 2.710 RESID 9 (Y): HA 4.867 4.867 4.928 -0.061 RESID 9 (Y): C 174.903 174.903 175.428 -0.525 RESID 9 (Y): CA 57.382 57.382 56.753 0.629 RESID 9 (Y): CB 41.064 41.064 40.649 0.415 RESID 9 (Y): H 8.488 8.488 7.273 1.215 RESID 10 (I): N 123.035 123.035 120.490 2.545 RESID 10 (I): HA 4.324 4.324 4.585 -0.261 RESID 10 (I): C 174.394 174.394 174.278 0.116 RESID 10 (I): CA 59.411 59.411 58.537 0.874 RESID 10 (I): CB 41.004 41.004 42.875 -1.871 RESID 10 (I): H 9.343 9.343 9.124 0.219 RESID 11 (H): N 125.687 125.687 126.225 -0.538 RESID 11 (H): HA 4.816 4.816 4.647 0.169 RESID 11 (H): C 174.031 174.031 174.554 -0.523 RESID 11 (H): CA 55.856 55.856 57.219 -1.363 RESID 11 (H): CB 29.193 29.193 29.667 -0.474 RESID 11 (H): H 8.818 8.818 8.481 0.337 RESID 12 (C): N 131.335 131.335 128.141 3.194 RESID 12 (C): HA 4.364 4.364 4.425 -0.061 RESID 12 (C): C 176.907 176.907 175.374 1.533 RESID 12 (C): CA 59.018 59.018 59.091 -0.073 RESID 12 (C): CB 30.032 30.032 28.798 1.234 RESID 12 (C): H 8.843 8.843 8.848 -0.005 RESID 13 (E): N 128.978 128.978 126.997 1.981 RESID 13 (E): HA 4.095 4.095 4.367 -0.272 RESID 13 (E): C 177.030 177.030 176.980 0.050 RESID 13 (E): CA 57.947 57.947 58.059 -0.112 RESID 13 (E): CB 29.812 29.812 29.461 0.351 RESID 13 (E): H 9.025 9.025 8.812 0.213 RESID 14 (N): N 120.688 120.688 117.629 3.059 RESID 14 (N): HA 4.640 4.640 4.698 -0.058 RESID 14 (N): C 175.730 175.730 176.387 -0.657 RESID 14 (N): CA 56.109 56.109 54.742 1.367 RESID 14 (N): CB 39.765 39.765 40.133 -0.368 RESID 14 (N): H 9.023 9.023 8.003 1.020 RESID 15 (C): N 115.137 115.137 116.048 -0.911 RESID 15 (C): HA 4.946 4.946 4.927 0.019 RESID 15 (C): C 176.727 176.727 175.899 0.828 RESID 15 (C): CA 57.767 57.767 57.419 0.348 RESID 15 (C): CB 32.823 32.823 28.840 3.983 RESID 15 (C): H 7.938 7.938 7.754 0.184 RESID 16 (G): N 114.177 114.177 111.425 2.752 RESID 16 (G): C 173.485 173.485 173.375 0.110 RESID 16 (G): CA 46.430 46.430 45.521 0.909 RESID 16 (G): H 8.075 8.075 8.117 -0.042 RESID 17 (R): N 120.954 120.954 119.476 1.478 RESID 17 (R): HA 4.369 4.369 4.496 -0.127 RESID 17 (R): C 174.697 174.697 174.249 0.448 RESID 17 (R): CA 55.566 55.566 54.243 1.323 RESID 17 (R): CB 31.861 31.861 33.441 -1.579 RESID 17 (R): H 8.062 8.062 7.154 0.908 RESID 18 (D): N 120.404 120.404 126.442 -6.038 RESID 18 (D): HA 5.099 5.099 4.984 0.115 RESID 18 (D): C 175.927 175.927 175.396 0.531 RESID 18 (D): CA 54.143 54.143 54.691 -0.548 RESID 18 (D): CB 41.350 41.350 40.663 0.688 RESID 18 (D): H 8.356 8.356 8.544 -0.188 RESID 19 (V): N 124.661 124.661 126.469 -1.808 RESID 19 (V): HA 4.204 4.204 4.455 -0.251 RESID 19 (V): C 175.123 175.123 175.729 -0.606 RESID 19 (V): CA 60.382 60.382 60.175 0.207 RESID 19 (V): CB 31.516 31.516 36.306 -4.790 RESID 19 (V): H 9.129 9.129 8.862 0.267 RESID 20 (S): N 122.596 122.596 121.277 1.319 RESID 20 (S): HA 3.983 3.983 4.275 -0.292 RESID 20 (S): C 176.940 176.940 175.938 1.002 RESID 20 (S): CA 59.360 59.360 60.068 -0.708 RESID 20 (S): CB 63.420 63.420 62.874 0.546 RESID 20 (S): H 8.898 8.898 8.957 -0.059 RESID 21 (A): N 128.126 128.126 131.556 -3.430 RESID 21 (A): HA 3.850 3.850 3.985 -0.135 RESID 21 (A): C 179.819 179.819 179.227 0.592 RESID 21 (A): CA 56.077 56.077 55.330 0.747 RESID 21 (A): CB 18.308 18.308 18.528 -0.220 RESID 21 (A): H 8.686 8.686 9.130 -0.444 RESID 22 (N): N 113.584 113.584 116.182 -2.598 RESID 22 (N): HA 4.558 4.558 4.476 0.082 RESID 22 (N): C 175.865 175.865 176.457 -0.592 RESID 22 (N): CA 54.690 54.690 55.315 -0.625 RESID 22 (N): CB 37.302 37.302 38.553 -1.251 RESID 22 (N): H 8.473 8.473 8.218 0.255 RESID 23 (R): N 118.561 118.561 118.730 -0.169 RESID 23 (R): HA 4.755 4.755 4.623 0.132 RESID 23 (R): C 176.766 176.766 176.730 0.036 RESID 23 (R): CA 54.877 54.877 54.134 0.743 RESID 23 (R): CB 30.697 30.697 30.666 0.031 RESID 23 (R): H 7.861 7.861 7.662 0.199 RESID 24 (L): N 123.208 123.208 122.149 1.059 RESID 24 (L): HA 3.992 3.992 4.233 -0.241 RESID 24 (L): C 177.439 177.439 177.685 -0.246 RESID 24 (L): CA 58.645 58.645 57.593 1.052 RESID 24 (L): CB 42.396 42.396 41.460 0.936 RESID 24 (L): H 7.303 7.303 7.655 -0.352 RESID 25 (A): N 121.192 121.192 121.529 -0.337 RESID 25 (A): HA 4.057 4.057 3.966 0.091 RESID 25 (A): C 181.067 181.067 179.039 2.028 RESID 25 (A): CA 56.071 56.071 55.428 0.643 RESID 25 (A): CB 17.307 17.307 17.678 -0.371 RESID 25 (A): H 8.830 8.830 8.571 0.259 RESID 26 (A): N 120.783 120.783 121.147 -0.364 RESID 26 (A): HA 4.143 4.143 4.017 0.126 RESID 26 (A): C 180.834 180.834 179.568 1.266 RESID 26 (A): CA 54.660 54.660 54.897 -0.237 RESID 26 (A): CB 18.136 18.136 18.271 -0.135 RESID 26 (A): H 8.277 8.277 7.979 0.298 RESID 27 (H): N 118.675 118.675 119.409 -0.734 RESID 27 (H): HA 4.204 4.204 4.297 -0.093 RESID 27 (H): C 177.857 177.857 177.590 0.267 RESID 27 (H): CA 60.382 60.382 59.724 0.659 RESID 27 (H): CB 28.752 28.752 30.031 -1.279 RESID 27 (H): H 8.395 8.395 8.440 -0.045 RESID 28 (L): N 119.169 119.169 119.993 -0.824 RESID 28 (L): HA 3.974 3.974 3.950 0.024 RESID 28 (L): C 178.536 178.536 179.082 -0.546 RESID 28 (L): CA 57.828 57.828 57.751 0.077 RESID 28 (L): CB 41.805 41.805 40.857 0.948 RESID 28 (L): H 9.074 9.074 8.729 0.345 RESID 29 (Q): N 115.830 115.830 118.305 -2.475 RESID 29 (Q): HA 3.992 3.992 4.010 -0.018 RESID 29 (Q): C 177.830 177.830 178.872 -1.042 RESID 29 (Q): CA 58.645 58.645 58.728 -0.083 RESID 29 (Q): CB 28.577 28.577 28.064 0.513 RESID 29 (Q): H 7.415 7.415 8.178 -0.763 RESID 30 (R): N 115.848 115.848 120.446 -4.598 RESID 30 (R): HA 4.261 4.261 4.047 0.214 RESID 30 (R): C 176.758 176.758 178.446 -1.688 RESID 30 (R): CA 57.052 57.052 59.403 -2.351 RESID 30 (R): CB 31.269 31.269 30.044 1.225 RESID 30 (R): H 7.012 7.012 7.966 -0.954 RESID 31 (C): N 124.554 124.554 119.852 4.702 RESID 31 (C): HA 3.851 3.851 4.093 -0.242 RESID 31 (C): C 176.727 176.727 176.579 0.148 RESID 31 (C): CA 62.250 62.250 63.048 -0.798 RESID 31 (C): CB 29.465 29.465 26.027 3.438 RESID 31 (C): H 8.560 8.560 8.412 0.148 RESID 32 (L): N 118.200 118.200 118.540 -0.340 RESID 32 (L): HA 4.242 4.242 4.321 -0.079 RESID 32 (L): C 178.436 178.436 179.147 -0.711 RESID 32 (L): CA 55.601 55.601 57.210 -1.609 RESID 32 (L): CB 41.807 41.807 41.109 0.698 RESID 32 (L): H 8.062 8.062 8.277 -0.215 RESID 33 (S): N 114.569 114.569 114.301 0.268 RESID 33 (S): HA 4.342 4.342 4.311 0.031 RESID 33 (S): C 175.194 175.194 176.815 -1.621 RESID 33 (S): CA 59.105 59.105 60.827 -1.722 RESID 33 (S): CB 63.650 63.650 63.613 0.037 RESID 33 (S): H 7.729 7.729 8.059 -0.330 RESID 34 (R): N 122.654 122.654 119.257 3.397 RESID 34 (R): HA 4.329 4.329 4.334 -0.005 RESID 34 (R): C 177.113 177.113 176.860 0.253 RESID 34 (R): CA 56.723 56.723 57.166 -0.443 RESID 34 (R): CB 30.511 30.511 30.783 -0.272 RESID 34 (R): H 8.169 8.169 8.215 -0.046 RESID 35 (G): N 109.282 109.282 106.463 2.819 RESID 35 (G): C 173.740 173.740 173.195 0.545 RESID 35 (G): CA 45.191 45.191 44.311 0.880 RESID 35 (G): H 8.276 8.276 7.469 0.807 RESID 36 (A): N 124.053 124.053 122.937 1.116 RESID 36 (A): HA 4.339 4.339 4.563 -0.224 RESID 36 (A): C 177.828 177.828 177.489 0.339 RESID 36 (A): CA 52.477 52.477 51.936 0.541 RESID 36 (A): CB 19.444 19.444 18.973 0.471 RESID 36 (A): H 8.212 8.212 7.217 0.995 RESID 37 (R): N 121.278 121.278 122.832 -1.554 RESID 37 (R): HA 4.326 4.326 4.373 -0.047 RESID 37 (R): C 175.564 175.564 176.484 -0.920 RESID 37 (R): CA 56.138 56.138 56.942 -0.804 RESID 37 (R): CB 30.744 30.744 30.984 -0.240 RESID 37 (R): H 8.385 8.385 8.857 -0.472 N HA C CA CB H RESID 3 (Q): -1.491 -0.258 0.024 1.109 0.613 0.214 RESID 4 (Q): -1.777 0.195 0.768 -0.850 0.065 -0.171 RESID 5 (E): 3.646 -0.240 1.637 1.757 -1.294 0.322 RESID 6 (S): -2.254 -0.010 0.008 -0.042 0.250 -0.166 RESID 7 (S): -5.279 -0.168 -0.699 -0.246 1.931 -0.567 RESID 8 (Q): -0.179 0.072 0.861 0.311 1.043 0.372 RESID 9 (Y): 2.710 -0.061 -0.525 0.629 0.415 1.215 RESID 10 (I): 2.545 -0.261 0.116 0.874 -1.871 0.219 RESID 11 (H): -0.538 0.169 -0.523 -1.363 -0.474 0.337 RESID 12 (C): 3.194 -0.061 1.533 -0.073 1.234 -0.005 RESID 13 (E): 1.981 -0.272 0.050 -0.112 0.351 0.213 RESID 14 (N): 3.059 -0.058 -0.657 1.367 -0.368 1.020 RESID 15 (C): -0.911 0.019 0.828 0.348 3.983 0.184 RESID 16 (G): 2.752 ----- 0.110 0.909 ----- -0.042 RESID 17 (R): 1.478 -0.127 0.448 1.323 -1.579 0.908 RESID 18 (D): -6.038 0.115 0.531 -0.548 0.688 -0.188 RESID 19 (V): -1.808 -0.251 -0.606 0.207 -4.790 0.267 RESID 20 (S): 1.319 -0.292 1.002 -0.708 0.546 -0.059 RESID 21 (A): -3.430 -0.135 0.592 0.747 -0.220 -0.444 RESID 22 (N): -2.598 0.082 -0.592 -0.625 -1.251 0.255 RESID 23 (R): -0.169 0.132 0.036 0.743 0.031 0.199 RESID 24 (L): 1.059 -0.241 -0.246 1.052 0.936 -0.352 RESID 25 (A): -0.337 0.091 2.028 0.643 -0.371 0.259 RESID 26 (A): -0.364 0.126 1.266 -0.237 -0.135 0.298 RESID 27 (H): -0.734 -0.093 0.267 0.659 -1.279 -0.045 RESID 28 (L): -0.824 0.024 -0.546 0.077 0.948 0.345 RESID 29 (Q): -2.475 -0.018 -1.042 -0.083 0.513 -0.763 RESID 30 (R): -4.598 0.214 -1.688 -2.351 1.225 -0.954 RESID 31 (C): 4.702 -0.242 0.148 -0.798 3.438 0.148 RESID 32 (L): -0.340 -0.079 -0.711 -1.609 0.698 -0.215 RESID 33 (S): 0.268 0.031 -1.621 -1.722 0.037 -0.330 RESID 34 (R): 3.397 -0.005 0.253 -0.443 -0.272 -0.046 RESID 35 (G): 2.819 ----- 0.545 0.880 ----- 0.807 RESID 36 (A): 1.116 -0.224 0.339 0.541 0.471 0.995 RESID 37 (R): -1.554 -0.047 -0.920 -0.804 -0.240 -0.472 DATA CS_STAT_INFO N RMS: 3.131 ppm Count: 36 Average Difference: 0.347 +/- 3.156 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 37 Average Difference: 0.037 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 36 Average Difference: -0.118 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 36 Average Difference: -0.074 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 1.637 ppm Count: 34 Average Difference: -0.034 +/- 1.662 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 36 Average Difference: -0.075 +/- 0.520 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 122.050 -11.316 RESID 2 (K): C 176.984 176.984 176.079 0.905 RESID 2 (K): CA 56.647 56.647 56.028 0.619 RESID 2 (K): CB 31.503 31.503 32.743 -1.240 RESID 2 (K): H 7.226 7.226 8.399 -1.173 RESID 3 (Q): N 122.422 122.422 121.811 0.611 RESID 3 (Q): HA 4.312 4.312 4.366 -0.054 RESID 3 (Q): C 176.145 176.145 175.901 0.244 RESID 3 (Q): CA 56.209 56.209 56.010 0.199 RESID 3 (Q): CB 29.254 29.254 29.924 -0.670 RESID 3 (Q): H 8.732 8.732 8.655 0.077 RESID 4 (Q): N 122.268 122.268 119.436 2.832 RESID 4 (Q): HA 4.304 4.304 4.521 -0.216 RESID 4 (Q): C 176.243 176.243 175.260 0.983 RESID 4 (Q): CA 56.126 56.126 55.323 0.803 RESID 4 (Q): CB 29.379 29.379 29.589 -0.210 RESID 4 (Q): H 8.578 8.578 8.185 0.393 RESID 5 (E): N 123.075 123.075 124.530 -1.455 RESID 5 (E): HA 4.322 4.322 4.438 -0.116 RESID 5 (E): C 176.781 176.781 176.157 0.624 RESID 5 (E): CA 56.832 56.832 56.090 0.742 RESID 5 (E): CB 30.385 30.385 29.211 1.174 RESID 5 (E): H 8.617 8.617 8.722 -0.105 RESID 6 (S): N 117.046 117.046 121.213 -4.167 RESID 6 (S): HA 4.461 4.461 4.759 -0.298 RESID 6 (S): C 174.711 174.711 174.795 -0.084 RESID 6 (S): CA 58.583 58.583 58.304 0.279 RESID 6 (S): CB 63.690 63.690 63.773 -0.083 RESID 6 (S): H 8.503 8.503 8.361 0.142 RESID 7 (S): N 117.960 117.960 119.345 -1.385 RESID 7 (S): HA 4.471 4.471 4.621 -0.150 RESID 7 (S): C 174.236 174.236 174.566 -0.330 RESID 7 (S): CA 58.431 58.431 58.646 -0.215 RESID 7 (S): CB 63.835 63.835 62.302 1.533 RESID 7 (S): H 8.425 8.425 8.253 0.172 RESID 8 (Q): N 121.998 121.998 119.555 2.443 RESID 8 (Q): HA 4.306 4.306 4.261 0.045 RESID 8 (Q): C 175.259 175.259 174.808 0.451 RESID 8 (Q): CA 56.138 56.138 55.630 0.508 RESID 8 (Q): CB 29.547 29.547 29.117 0.430 RESID 8 (Q): H 8.348 8.348 7.650 0.698 RESID 9 (Y): N 121.036 121.036 117.662 3.374 RESID 9 (Y): HA 4.867 4.867 5.104 -0.237 RESID 9 (Y): C 174.903 174.903 174.900 0.003 RESID 9 (Y): CA 57.382 57.382 56.939 0.443 RESID 9 (Y): CB 41.064 41.064 41.496 -0.432 RESID 9 (Y): H 8.488 8.488 7.525 0.963 RESID 10 (I): N 123.035 123.035 119.785 3.250 RESID 10 (I): HA 4.324 4.324 4.575 -0.251 RESID 10 (I): C 174.394 174.394 174.265 0.129 RESID 10 (I): CA 59.411 59.411 58.568 0.843 RESID 10 (I): CB 41.004 41.004 43.326 -2.322 RESID 10 (I): H 9.343 9.343 9.111 0.232 RESID 11 (H): N 125.687 125.687 127.018 -1.331 RESID 11 (H): HA 4.816 4.816 4.812 0.004 RESID 11 (H): C 174.031 174.031 174.605 -0.574 RESID 11 (H): CA 55.856 55.856 57.016 -1.160 RESID 11 (H): CB 29.193 29.193 29.441 -0.248 RESID 11 (H): H 8.818 8.818 8.485 0.333 RESID 12 (C): N 131.335 131.335 127.556 3.779 RESID 12 (C): HA 4.364 4.364 4.499 -0.135 RESID 12 (C): C 176.907 176.907 175.192 1.715 RESID 12 (C): CA 59.018 59.018 58.830 0.189 RESID 12 (C): CB 30.032 30.032 28.916 1.117 RESID 12 (C): H 8.843 8.843 8.737 0.106 RESID 13 (E): N 128.978 128.978 125.993 2.985 RESID 13 (E): HA 4.095 4.095 4.330 -0.235 RESID 13 (E): C 177.030 177.030 176.491 0.539 RESID 13 (E): CA 57.947 57.947 58.176 -0.229 RESID 13 (E): CB 29.812 29.812 29.643 0.169 RESID 13 (E): H 9.025 9.025 9.034 -0.009 RESID 14 (N): N 120.688 120.688 117.377 3.311 RESID 14 (N): HA 4.640 4.640 4.762 -0.122 RESID 14 (N): C 175.730 175.730 175.009 0.721 RESID 14 (N): CA 56.109 56.109 54.989 1.120 RESID 14 (N): CB 39.765 39.765 39.377 0.388 RESID 14 (N): H 9.023 9.023 8.014 1.009 RESID 15 (C): N 115.137 115.137 112.262 2.875 RESID 15 (C): HA 4.946 4.946 4.770 0.176 RESID 15 (C): C 176.727 176.727 175.286 1.441 RESID 15 (C): CA 57.767 57.767 57.475 0.292 RESID 15 (C): CB 32.823 32.823 28.063 4.760 RESID 15 (C): H 7.938 7.938 7.325 0.613 RESID 16 (G): N 114.177 114.177 110.779 3.398 RESID 16 (G): C 173.485 173.485 173.177 0.308 RESID 16 (G): CA 46.430 46.430 45.784 0.646 RESID 16 (G): H 8.075 8.075 8.248 -0.173 RESID 17 (R): N 120.954 120.954 118.831 2.123 RESID 17 (R): HA 4.369 4.369 4.457 -0.088 RESID 17 (R): C 174.697 174.697 174.256 0.441 RESID 17 (R): CA 55.566 55.566 54.084 1.482 RESID 17 (R): CB 31.861 31.861 33.542 -1.681 RESID 17 (R): H 8.062 8.062 7.141 0.921 RESID 18 (D): N 120.404 120.404 124.350 -3.946 RESID 18 (D): HA 5.099 5.099 5.054 0.045 RESID 18 (D): C 175.927 175.927 175.608 0.319 RESID 18 (D): CA 54.143 54.143 54.563 -0.420 RESID 18 (D): CB 41.350 41.350 40.768 0.582 RESID 18 (D): H 8.356 8.356 8.579 -0.223 RESID 19 (V): N 124.661 124.661 126.398 -1.737 RESID 19 (V): HA 4.204 4.204 4.463 -0.259 RESID 19 (V): C 175.123 175.123 175.852 -0.729 RESID 19 (V): CA 60.382 60.382 60.035 0.347 RESID 19 (V): CB 31.516 31.516 35.801 -4.285 RESID 19 (V): H 9.129 9.129 8.753 0.376 RESID 20 (S): N 122.596 122.596 121.053 1.543 RESID 20 (S): HA 3.983 3.983 4.229 -0.246 RESID 20 (S): C 176.940 176.940 176.018 0.922 RESID 20 (S): CA 59.360 59.360 59.606 -0.246 RESID 20 (S): CB 63.420 63.420 63.027 0.393 RESID 20 (S): H 8.898 8.898 8.676 0.222 RESID 21 (A): N 128.126 128.126 130.425 -2.299 RESID 21 (A): HA 3.850 3.850 3.993 -0.143 RESID 21 (A): C 179.819 179.819 179.501 0.318 RESID 21 (A): CA 56.077 56.077 55.317 0.760 RESID 21 (A): CB 18.308 18.308 18.683 -0.375 RESID 21 (A): H 8.686 8.686 8.987 -0.301 RESID 22 (N): N 113.584 113.584 115.793 -2.209 RESID 22 (N): HA 4.558 4.558 4.490 0.068 RESID 22 (N): C 175.865 175.865 176.588 -0.723 RESID 22 (N): CA 54.690 54.690 55.126 -0.436 RESID 22 (N): CB 37.302 37.302 38.519 -1.216 RESID 22 (N): H 8.473 8.473 8.546 -0.073 RESID 23 (R): N 118.561 118.561 117.986 0.575 RESID 23 (R): HA 4.755 4.755 4.476 0.279 RESID 23 (R): C 176.766 176.766 177.187 -0.421 RESID 23 (R): CA 54.877 54.877 54.790 0.087 RESID 23 (R): CB 30.697 30.697 30.097 0.600 RESID 23 (R): H 7.861 7.861 7.589 0.272 RESID 24 (L): N 123.208 123.208 122.415 0.793 RESID 24 (L): HA 3.992 3.992 4.169 -0.177 RESID 24 (L): C 177.439 177.439 178.118 -0.679 RESID 24 (L): CA 58.645 58.645 57.941 0.704 RESID 24 (L): CB 42.396 42.396 41.114 1.282 RESID 24 (L): H 7.303 7.303 7.673 -0.370 RESID 25 (A): N 121.192 121.192 121.846 -0.654 RESID 25 (A): HA 4.057 4.057 3.923 0.134 RESID 25 (A): C 181.067 181.067 179.290 1.777 RESID 25 (A): CA 56.071 56.071 55.467 0.604 RESID 25 (A): CB 17.307 17.307 17.570 -0.263 RESID 25 (A): H 8.830 8.830 8.456 0.374 RESID 26 (A): N 120.783 120.783 120.971 -0.188 RESID 26 (A): HA 4.143 4.143 4.096 0.047 RESID 26 (A): C 180.834 180.834 179.648 1.186 RESID 26 (A): CA 54.660 54.660 54.872 -0.212 RESID 26 (A): CB 18.136 18.136 18.055 0.080 RESID 26 (A): H 8.277 8.277 7.964 0.313 RESID 27 (H): N 118.675 118.675 119.645 -0.970 RESID 27 (H): HA 4.204 4.204 4.264 -0.060 RESID 27 (H): C 177.857 177.857 177.544 0.313 RESID 27 (H): CA 60.382 60.382 59.847 0.535 RESID 27 (H): CB 28.752 28.752 29.993 -1.241 RESID 27 (H): H 8.395 8.395 8.537 -0.142 RESID 28 (L): N 119.169 119.169 120.101 -0.932 RESID 28 (L): HA 3.974 3.974 3.945 0.029 RESID 28 (L): C 178.536 178.536 179.048 -0.512 RESID 28 (L): CA 57.828 57.828 57.798 0.030 RESID 28 (L): CB 41.805 41.805 40.829 0.976 RESID 28 (L): H 9.074 9.074 8.653 0.421 RESID 29 (Q): N 115.830 115.830 118.116 -2.286 RESID 29 (Q): HA 3.992 3.992 3.954 0.038 RESID 29 (Q): C 177.830 177.830 178.878 -1.048 RESID 29 (Q): CA 58.645 58.645 58.912 -0.267 RESID 29 (Q): CB 28.577 28.577 28.027 0.550 RESID 29 (Q): H 7.415 7.415 8.134 -0.719 RESID 30 (R): N 115.848 115.848 120.278 -4.430 RESID 30 (R): HA 4.261 4.261 4.086 0.175 RESID 30 (R): C 176.758 176.758 178.436 -1.678 RESID 30 (R): CA 57.052 57.052 59.175 -2.123 RESID 30 (R): CB 31.269 31.269 30.381 0.888 RESID 30 (R): H 7.012 7.012 7.857 -0.845 RESID 31 (C): N 124.554 124.554 119.324 5.230 RESID 31 (C): HA 3.851 3.851 4.052 -0.201 RESID 31 (C): C 176.727 176.727 176.585 0.142 RESID 31 (C): CA 62.250 62.250 62.696 -0.445 RESID 31 (C): CB 29.465 29.465 25.934 3.531 RESID 31 (C): H 8.560 8.560 8.322 0.238 RESID 32 (L): N 118.200 118.200 118.507 -0.307 RESID 32 (L): HA 4.242 4.242 4.136 0.106 RESID 32 (L): C 178.436 178.436 179.791 -1.355 RESID 32 (L): CA 55.601 55.601 57.684 -2.083 RESID 32 (L): CB 41.807 41.807 41.204 0.603 RESID 32 (L): H 8.062 8.062 8.385 -0.323 RESID 33 (S): N 114.569 114.569 116.226 -1.657 RESID 33 (S): HA 4.342 4.342 4.224 0.118 RESID 33 (S): C 175.194 175.194 175.914 -0.720 RESID 33 (S): CA 59.105 59.105 60.953 -1.847 RESID 33 (S): CB 63.650 63.650 63.085 0.565 RESID 33 (S): H 7.729 7.729 8.234 -0.505 RESID 34 (R): N 122.654 122.654 118.906 3.748 RESID 34 (R): HA 4.329 4.329 4.465 -0.136 RESID 34 (R): C 177.113 177.113 176.240 0.873 RESID 34 (R): CA 56.723 56.723 55.641 1.082 RESID 34 (R): CB 30.511 30.511 30.746 -0.235 RESID 34 (R): H 8.169 8.169 7.837 0.332 RESID 35 (G): N 109.282 109.282 107.927 1.355 RESID 35 (G): C 173.740 173.740 173.504 0.236 RESID 35 (G): CA 45.191 45.191 45.319 -0.128 RESID 35 (G): H 8.276 8.276 7.489 0.787 RESID 36 (A): N 124.053 124.053 127.199 -3.146 RESID 36 (A): HA 4.339 4.339 4.562 -0.223 RESID 36 (A): C 177.828 177.828 178.780 -0.952 RESID 36 (A): CA 52.477 52.477 52.468 0.009 RESID 36 (A): CB 19.444 19.444 19.786 -0.342 RESID 36 (A): H 8.212 8.212 7.743 0.469 RESID 37 (R): N 121.278 121.278 119.062 2.216 RESID 37 (R): HA 4.326 4.326 4.143 0.183 RESID 37 (R): C 175.564 175.564 176.520 -0.956 RESID 37 (R): CA 56.138 56.138 57.572 -1.434 RESID 37 (R): CB 30.744 30.744 30.796 -0.052 RESID 37 (R): H 8.385 8.385 8.606 -0.221 N HA C CA CB H RESID 3 (Q): 0.611 -0.054 0.244 0.199 -0.670 0.077 RESID 4 (Q): 2.832 -0.216 0.983 0.803 -0.210 0.393 RESID 5 (E): -1.455 -0.116 0.624 0.742 1.174 -0.105 RESID 6 (S): -4.167 -0.298 -0.084 0.279 -0.083 0.142 RESID 7 (S): -1.385 -0.150 -0.330 -0.215 1.533 0.172 RESID 8 (Q): 2.443 0.045 0.451 0.508 0.430 0.698 RESID 9 (Y): 3.374 -0.237 0.003 0.443 -0.432 0.963 RESID 10 (I): 3.250 -0.251 0.129 0.843 -2.322 0.232 RESID 11 (H): -1.331 0.004 -0.574 -1.160 -0.248 0.333 RESID 12 (C): 3.779 -0.135 1.715 0.189 1.117 0.106 RESID 13 (E): 2.985 -0.235 0.539 -0.229 0.169 -0.009 RESID 14 (N): 3.311 -0.122 0.721 1.120 0.388 1.009 RESID 15 (C): 2.875 0.176 1.441 0.292 4.760 0.613 RESID 16 (G): 3.398 ----- 0.308 0.646 ----- -0.173 RESID 17 (R): 2.123 -0.088 0.441 1.482 -1.681 0.921 RESID 18 (D): -3.946 0.045 0.319 -0.420 0.582 -0.223 RESID 19 (V): -1.737 -0.259 -0.729 0.347 -4.285 0.376 RESID 20 (S): 1.543 -0.246 0.922 -0.246 0.393 0.222 RESID 21 (A): -2.299 -0.143 0.318 0.760 -0.375 -0.301 RESID 22 (N): -2.209 0.068 -0.723 -0.436 -1.216 -0.073 RESID 23 (R): 0.575 0.279 -0.421 0.087 0.600 0.272 RESID 24 (L): 0.793 -0.177 -0.679 0.704 1.282 -0.370 RESID 25 (A): -0.654 0.134 1.777 0.604 -0.263 0.374 RESID 26 (A): -0.188 0.047 1.186 -0.212 0.080 0.313 RESID 27 (H): -0.970 -0.060 0.313 0.535 -1.241 -0.142 RESID 28 (L): -0.932 0.029 -0.512 0.030 0.976 0.421 RESID 29 (Q): -2.286 0.038 -1.048 -0.267 0.550 -0.719 RESID 30 (R): -4.430 0.175 -1.678 -2.123 0.888 -0.845 RESID 31 (C): 5.230 -0.201 0.142 -0.445 3.531 0.238 RESID 32 (L): -0.307 0.106 -1.355 -2.083 0.603 -0.323 RESID 33 (S): -1.657 0.118 -0.720 -1.847 0.565 -0.505 RESID 34 (R): 3.748 -0.136 0.873 1.082 -0.235 0.332 RESID 35 (G): 1.355 ----- 0.236 -0.128 ----- 0.787 RESID 36 (A): -3.146 -0.223 -0.952 0.009 -0.342 0.469 RESID 37 (R): 2.216 0.183 -0.956 -1.434 -0.052 -0.221 DATA CS_STAT_INFO N RMS: 3.189 ppm Count: 36 Average Difference: -0.056 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 37 Average Difference: 0.021 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 36 Average Difference: -0.106 +/- 0.849 ppm DATA CS_STAT_INFO CA RMS: 0.856 ppm Count: 36 Average Difference: -0.030 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 1.514 ppm Count: 34 Average Difference: -0.139 +/- 1.530 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 36 Average Difference: -0.119 +/- 0.495 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 121.093 -10.359 RESID 2 (K): C 176.984 176.984 176.830 0.154 RESID 2 (K): CA 56.647 56.647 56.538 0.109 RESID 2 (K): CB 31.503 31.503 33.021 -1.518 RESID 2 (K): H 7.226 7.226 8.399 -1.173 RESID 3 (Q): N 122.422 122.422 118.774 3.648 RESID 3 (Q): HA 4.312 4.312 4.474 -0.162 RESID 3 (Q): C 176.145 176.145 174.743 1.402 RESID 3 (Q): CA 56.209 56.209 55.083 1.126 RESID 3 (Q): CB 29.254 29.254 28.082 1.172 RESID 3 (Q): H 8.732 8.732 8.049 0.683 RESID 4 (Q): N 122.268 122.268 123.978 -1.710 RESID 4 (Q): HA 4.304 4.304 4.301 0.003 RESID 4 (Q): C 176.243 176.243 175.535 0.708 RESID 4 (Q): CA 56.126 56.126 55.755 0.371 RESID 4 (Q): CB 29.379 29.379 28.379 1.000 RESID 4 (Q): H 8.578 8.578 8.612 -0.034 RESID 5 (E): N 123.075 123.075 125.384 -2.309 RESID 5 (E): HA 4.322 4.322 4.378 -0.056 RESID 5 (E): C 176.781 176.781 175.379 1.402 RESID 5 (E): CA 56.832 56.832 55.853 0.979 RESID 5 (E): CB 30.385 30.385 30.718 -0.333 RESID 5 (E): H 8.617 8.617 8.309 0.308 RESID 6 (S): N 117.046 117.046 116.844 0.202 RESID 6 (S): HA 4.461 4.461 3.971 0.490 RESID 6 (S): C 174.711 174.711 174.169 0.542 RESID 6 (S): CA 58.583 58.583 58.257 0.326 RESID 6 (S): CB 63.690 63.690 63.258 0.432 RESID 6 (S): H 8.503 8.503 8.595 -0.092 RESID 7 (S): N 117.960 117.960 122.208 -4.248 RESID 7 (S): HA 4.471 4.471 4.338 0.134 RESID 7 (S): C 174.236 174.236 174.956 -0.720 RESID 7 (S): CA 58.431 58.431 60.534 -2.103 RESID 7 (S): CB 63.835 63.835 63.840 -0.005 RESID 7 (S): H 8.425 8.425 8.481 -0.056 RESID 8 (Q): N 121.998 121.998 120.420 1.578 RESID 8 (Q): HA 4.306 4.306 4.635 -0.329 RESID 8 (Q): C 175.259 175.259 173.737 1.522 RESID 8 (Q): CA 56.138 56.138 55.736 0.402 RESID 8 (Q): CB 29.547 29.547 29.456 0.091 RESID 8 (Q): H 8.348 8.348 8.340 0.008 RESID 9 (Y): N 121.036 121.036 119.726 1.310 RESID 9 (Y): HA 4.867 4.867 5.017 -0.150 RESID 9 (Y): C 174.903 174.903 175.142 -0.239 RESID 9 (Y): CA 57.382 57.382 56.177 1.205 RESID 9 (Y): CB 41.064 41.064 40.080 0.984 RESID 9 (Y): H 8.488 8.488 8.079 0.409 RESID 10 (I): N 123.035 123.035 120.969 2.066 RESID 10 (I): HA 4.324 4.324 4.527 -0.203 RESID 10 (I): C 174.394 174.394 174.197 0.197 RESID 10 (I): CA 59.411 59.411 58.691 0.720 RESID 10 (I): CB 41.004 41.004 42.909 -1.905 RESID 10 (I): H 9.343 9.343 9.116 0.227 RESID 11 (H): N 125.687 125.687 126.240 -0.553 RESID 11 (H): HA 4.816 4.816 4.780 0.036 RESID 11 (H): C 174.031 174.031 174.656 -0.625 RESID 11 (H): CA 55.856 55.856 56.904 -1.048 RESID 11 (H): CB 29.193 29.193 29.337 -0.144 RESID 11 (H): H 8.818 8.818 8.481 0.337 RESID 12 (C): N 131.335 131.335 127.760 3.575 RESID 12 (C): HA 4.364 4.364 4.451 -0.087 RESID 12 (C): C 176.907 176.907 175.003 1.904 RESID 12 (C): CA 59.018 59.018 58.892 0.126 RESID 12 (C): CB 30.032 30.032 29.087 0.945 RESID 12 (C): H 8.843 8.843 8.873 -0.030 RESID 13 (E): N 128.978 128.978 126.425 2.553 RESID 13 (E): HA 4.095 4.095 4.419 -0.324 RESID 13 (E): C 177.030 177.030 176.435 0.595 RESID 13 (E): CA 57.947 57.947 57.418 0.529 RESID 13 (E): CB 29.812 29.812 29.970 -0.158 RESID 13 (E): H 9.025 9.025 8.853 0.172 RESID 14 (N): N 120.688 120.688 118.096 2.592 RESID 14 (N): HA 4.640 4.640 4.723 -0.083 RESID 14 (N): C 175.730 175.730 176.350 -0.620 RESID 14 (N): CA 56.109 56.109 55.368 0.741 RESID 14 (N): CB 39.765 39.765 39.983 -0.217 RESID 14 (N): H 9.023 9.023 8.015 1.008 RESID 15 (C): N 115.137 115.137 115.613 -0.476 RESID 15 (C): HA 4.946 4.946 4.851 0.095 RESID 15 (C): C 176.727 176.727 175.954 0.773 RESID 15 (C): CA 57.767 57.767 57.892 -0.125 RESID 15 (C): CB 32.823 32.823 28.288 4.535 RESID 15 (C): H 7.938 7.938 7.706 0.232 RESID 16 (G): N 114.177 114.177 110.787 3.390 RESID 16 (G): C 173.485 173.485 173.200 0.285 RESID 16 (G): CA 46.430 46.430 45.186 1.244 RESID 16 (G): H 8.075 8.075 8.071 0.004 RESID 17 (R): N 120.954 120.954 119.176 1.778 RESID 17 (R): HA 4.369 4.369 4.558 -0.189 RESID 17 (R): C 174.697 174.697 174.099 0.598 RESID 17 (R): CA 55.566 55.566 54.230 1.336 RESID 17 (R): CB 31.861 31.861 33.408 -1.547 RESID 17 (R): H 8.062 8.062 7.491 0.571 RESID 18 (D): N 120.404 120.404 123.842 -3.438 RESID 18 (D): HA 5.099 5.099 5.111 -0.012 RESID 18 (D): C 175.927 175.927 175.579 0.348 RESID 18 (D): CA 54.143 54.143 54.663 -0.520 RESID 18 (D): CB 41.350 41.350 40.812 0.538 RESID 18 (D): H 8.356 8.356 8.624 -0.268 RESID 19 (V): N 124.661 124.661 127.207 -2.546 RESID 19 (V): HA 4.204 4.204 4.296 -0.092 RESID 19 (V): C 175.123 175.123 174.708 0.415 RESID 19 (V): CA 60.382 60.382 60.111 0.271 RESID 19 (V): CB 31.516 31.516 36.196 -4.679 RESID 19 (V): H 9.129 9.129 8.881 0.248 RESID 20 (S): N 122.596 122.596 120.445 2.151 RESID 20 (S): HA 3.983 3.983 3.882 0.101 RESID 20 (S): C 176.940 176.940 175.674 1.266 RESID 20 (S): CA 59.360 59.360 58.594 0.766 RESID 20 (S): CB 63.420 63.420 63.330 0.090 RESID 20 (S): H 8.898 8.898 8.207 0.690 RESID 21 (A): N 128.126 128.126 130.656 -2.530 RESID 21 (A): HA 3.850 3.850 3.939 -0.089 RESID 21 (A): C 179.819 179.819 178.706 1.113 RESID 21 (A): CA 56.077 56.077 55.339 0.738 RESID 21 (A): CB 18.308 18.308 18.568 -0.260 RESID 21 (A): H 8.686 8.686 8.977 -0.291 RESID 22 (N): N 113.584 113.584 115.342 -1.758 RESID 22 (N): HA 4.558 4.558 4.484 0.074 RESID 22 (N): C 175.865 175.865 176.838 -0.973 RESID 22 (N): CA 54.690 54.690 55.451 -0.761 RESID 22 (N): CB 37.302 37.302 38.648 -1.346 RESID 22 (N): H 8.473 8.473 7.678 0.795 RESID 23 (R): N 118.561 118.561 119.884 -1.323 RESID 23 (R): HA 4.755 4.755 4.367 0.388 RESID 23 (R): C 176.766 176.766 178.196 -1.430 RESID 23 (R): CA 54.877 54.877 56.507 -1.630 RESID 23 (R): CB 30.697 30.697 30.357 0.340 RESID 23 (R): H 7.861 7.861 7.533 0.328 RESID 24 (L): N 123.208 123.208 120.660 2.548 RESID 24 (L): HA 3.992 3.992 4.003 -0.011 RESID 24 (L): C 177.439 177.439 178.568 -1.129 RESID 24 (L): CA 58.645 58.645 58.441 0.204 RESID 24 (L): CB 42.396 42.396 40.869 1.527 RESID 24 (L): H 7.303 7.303 8.198 -0.895 RESID 25 (A): N 121.192 121.192 121.336 -0.144 RESID 25 (A): HA 4.057 4.057 3.936 0.121 RESID 25 (A): C 181.067 181.067 179.441 1.626 RESID 25 (A): CA 56.071 56.071 55.273 0.798 RESID 25 (A): CB 17.307 17.307 17.664 -0.357 RESID 25 (A): H 8.830 8.830 8.252 0.578 RESID 26 (A): N 120.783 120.783 121.216 -0.433 RESID 26 (A): HA 4.143 4.143 4.063 0.080 RESID 26 (A): C 180.834 180.834 179.577 1.257 RESID 26 (A): CA 54.660 54.660 54.828 -0.168 RESID 26 (A): CB 18.136 18.136 17.986 0.150 RESID 26 (A): H 8.277 8.277 8.047 0.230 RESID 27 (H): N 118.675 118.675 119.489 -0.814 RESID 27 (H): HA 4.204 4.204 4.266 -0.062 RESID 27 (H): C 177.857 177.857 177.526 0.331 RESID 27 (H): CA 60.382 60.382 59.817 0.565 RESID 27 (H): CB 28.752 28.752 30.000 -1.248 RESID 27 (H): H 8.395 8.395 8.539 -0.144 RESID 28 (L): N 119.169 119.169 120.149 -0.980 RESID 28 (L): HA 3.974 3.974 3.911 0.063 RESID 28 (L): C 178.536 178.536 179.094 -0.558 RESID 28 (L): CA 57.828 57.828 57.880 -0.052 RESID 28 (L): CB 41.805 41.805 40.684 1.121 RESID 28 (L): H 9.074 9.074 8.687 0.387 RESID 29 (Q): N 115.830 115.830 118.295 -2.465 RESID 29 (Q): HA 3.992 3.992 3.927 0.065 RESID 29 (Q): C 177.830 177.830 178.746 -0.916 RESID 29 (Q): CA 58.645 58.645 58.818 -0.173 RESID 29 (Q): CB 28.577 28.577 28.012 0.565 RESID 29 (Q): H 7.415 7.415 8.040 -0.625 RESID 30 (R): N 115.848 115.848 120.018 -4.170 RESID 30 (R): HA 4.261 4.261 4.079 0.182 RESID 30 (R): C 176.758 176.758 178.405 -1.647 RESID 30 (R): CA 57.052 57.052 59.115 -2.063 RESID 30 (R): CB 31.269 31.269 30.382 0.887 RESID 30 (R): H 7.012 7.012 7.774 -0.762 RESID 31 (C): N 124.554 124.554 118.673 5.881 RESID 31 (C): HA 3.851 3.851 4.000 -0.149 RESID 31 (C): C 176.727 176.727 177.027 -0.300 RESID 31 (C): CA 62.250 62.250 62.631 -0.381 RESID 31 (C): CB 29.465 29.465 26.162 3.303 RESID 31 (C): H 8.560 8.560 8.480 0.080 RESID 32 (L): N 118.200 118.200 117.838 0.362 RESID 32 (L): HA 4.242 4.242 4.190 0.052 RESID 32 (L): C 178.436 178.436 178.452 -0.016 RESID 32 (L): CA 55.601 55.601 56.153 -0.552 RESID 32 (L): CB 41.807 41.807 41.843 -0.036 RESID 32 (L): H 8.062 8.062 8.472 -0.410 RESID 33 (S): N 114.569 114.569 115.505 -0.936 RESID 33 (S): HA 4.342 4.342 4.193 0.149 RESID 33 (S): C 175.194 175.194 176.294 -1.100 RESID 33 (S): CA 59.105 59.105 60.930 -1.825 RESID 33 (S): CB 63.650 63.650 63.303 0.347 RESID 33 (S): H 7.729 7.729 8.082 -0.353 RESID 34 (R): N 122.654 122.654 118.437 4.217 RESID 34 (R): HA 4.329 4.329 4.431 -0.102 RESID 34 (R): C 177.113 177.113 176.795 0.318 RESID 34 (R): CA 56.723 56.723 55.804 0.919 RESID 34 (R): CB 30.511 30.511 30.826 -0.315 RESID 34 (R): H 8.169 8.169 7.662 0.507 RESID 35 (G): N 109.282 109.282 107.993 1.289 RESID 35 (G): C 173.740 173.740 172.878 0.862 RESID 35 (G): CA 45.191 45.191 44.938 0.253 RESID 35 (G): H 8.276 8.276 8.039 0.237 RESID 36 (A): N 124.053 124.053 123.643 0.410 RESID 36 (A): HA 4.339 4.339 4.497 -0.158 RESID 36 (A): C 177.828 177.828 176.529 1.299 RESID 36 (A): CA 52.477 52.477 51.189 1.288 RESID 36 (A): CB 19.444 19.444 19.941 -0.497 RESID 36 (A): H 8.212 8.212 8.236 -0.024 RESID 37 (R): N 121.278 121.278 124.040 -2.762 RESID 37 (R): HA 4.326 4.326 4.422 -0.096 RESID 37 (R): C 175.564 175.564 175.923 -0.359 RESID 37 (R): CA 56.138 56.138 56.029 0.109 RESID 37 (R): CB 30.744 30.744 30.364 0.380 RESID 37 (R): H 8.385 8.385 8.647 -0.262 N HA C CA CB H RESID 3 (Q): 3.648 -0.162 1.402 1.126 1.172 0.683 RESID 4 (Q): -1.710 0.003 0.708 0.371 1.000 -0.034 RESID 5 (E): -2.309 -0.056 1.402 0.979 -0.333 0.308 RESID 6 (S): 0.202 0.490 0.542 0.326 0.432 -0.092 RESID 7 (S): -4.248 0.134 -0.720 -2.103 -0.005 -0.056 RESID 8 (Q): 1.578 -0.329 1.522 0.402 0.091 0.008 RESID 9 (Y): 1.310 -0.150 -0.239 1.205 0.984 0.409 RESID 10 (I): 2.066 -0.203 0.197 0.720 -1.905 0.227 RESID 11 (H): -0.553 0.036 -0.625 -1.048 -0.144 0.337 RESID 12 (C): 3.575 -0.087 1.904 0.126 0.945 -0.030 RESID 13 (E): 2.553 -0.324 0.595 0.529 -0.158 0.172 RESID 14 (N): 2.592 -0.083 -0.620 0.741 -0.217 1.008 RESID 15 (C): -0.476 0.095 0.773 -0.125 4.535 0.232 RESID 16 (G): 3.390 ----- 0.285 1.244 ----- 0.004 RESID 17 (R): 1.778 -0.189 0.598 1.336 -1.547 0.571 RESID 18 (D): -3.438 -0.012 0.348 -0.520 0.538 -0.268 RESID 19 (V): -2.546 -0.092 0.415 0.271 -4.679 0.248 RESID 20 (S): 2.151 0.101 1.266 0.766 0.090 0.690 RESID 21 (A): -2.530 -0.089 1.113 0.738 -0.260 -0.291 RESID 22 (N): -1.758 0.074 -0.973 -0.761 -1.346 0.795 RESID 23 (R): -1.323 0.388 -1.430 -1.630 0.340 0.328 RESID 24 (L): 2.548 -0.011 -1.129 0.204 1.527 -0.895 RESID 25 (A): -0.144 0.121 1.626 0.798 -0.357 0.578 RESID 26 (A): -0.433 0.080 1.257 -0.168 0.150 0.230 RESID 27 (H): -0.814 -0.062 0.331 0.565 -1.248 -0.144 RESID 28 (L): -0.980 0.063 -0.558 -0.052 1.121 0.387 RESID 29 (Q): -2.465 0.065 -0.916 -0.173 0.565 -0.625 RESID 30 (R): -4.170 0.182 -1.647 -2.063 0.887 -0.762 RESID 31 (C): 5.881 -0.149 -0.300 -0.381 3.303 0.080 RESID 32 (L): 0.362 0.052 -0.016 -0.552 -0.036 -0.410 RESID 33 (S): -0.936 0.149 -1.100 -1.825 0.347 -0.353 RESID 34 (R): 4.217 -0.102 0.318 0.919 -0.315 0.507 RESID 35 (G): 1.289 ----- 0.862 0.253 ----- 0.237 RESID 36 (A): 0.410 -0.158 1.299 1.288 -0.497 -0.024 RESID 37 (R): -2.762 -0.096 -0.359 0.109 0.380 -0.262 DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 36 Average Difference: 0.122 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 37 Average Difference: -0.036 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 36 Average Difference: -0.230 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 36 Average Difference: -0.103 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.492 ppm Count: 34 Average Difference: -0.113 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 36 Average Difference: -0.073 +/- 0.477 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 119.448 -8.714 RESID 2 (K): C 176.984 176.984 176.550 0.434 RESID 2 (K): CA 56.647 56.647 56.297 0.350 RESID 2 (K): CB 31.503 31.503 33.009 -1.506 RESID 2 (K): H 7.226 7.226 8.330 -1.104 RESID 3 (Q): N 122.422 122.422 119.883 2.539 RESID 3 (Q): HA 4.312 4.312 4.357 -0.045 RESID 3 (Q): C 176.145 176.145 175.423 0.722 RESID 3 (Q): CA 56.209 56.209 55.543 0.666 RESID 3 (Q): CB 29.254 29.254 29.253 0.001 RESID 3 (Q): H 8.732 8.732 8.687 0.045 RESID 4 (Q): N 122.268 122.268 120.801 1.467 RESID 4 (Q): HA 4.304 4.304 4.403 -0.099 RESID 4 (Q): C 176.243 176.243 175.571 0.672 RESID 4 (Q): CA 56.126 56.126 55.308 0.818 RESID 4 (Q): CB 29.379 29.379 27.625 1.754 RESID 4 (Q): H 8.578 8.578 8.242 0.336 RESID 5 (E): N 123.075 123.075 123.250 -0.175 RESID 5 (E): HA 4.322 4.322 4.626 -0.304 RESID 5 (E): C 176.781 176.781 175.855 0.926 RESID 5 (E): CA 56.832 56.832 54.653 2.179 RESID 5 (E): CB 30.385 30.385 30.786 -0.401 RESID 5 (E): H 8.617 8.617 7.903 0.714 RESID 6 (S): N 117.046 117.046 114.961 2.085 RESID 6 (S): HA 4.461 4.461 4.901 -0.440 RESID 6 (S): C 174.711 174.711 173.790 0.921 RESID 6 (S): CA 58.583 58.583 57.709 0.874 RESID 6 (S): CB 63.690 63.690 63.162 0.528 RESID 6 (S): H 8.503 8.503 8.602 -0.099 RESID 7 (S): N 117.960 117.960 120.838 -2.878 RESID 7 (S): HA 4.471 4.471 4.638 -0.167 RESID 7 (S): C 174.236 174.236 174.808 -0.572 RESID 7 (S): CA 58.431 58.431 59.602 -1.171 RESID 7 (S): CB 63.835 63.835 63.831 0.004 RESID 7 (S): H 8.425 8.425 8.833 -0.408 RESID 8 (Q): N 121.998 121.998 120.744 1.254 RESID 8 (Q): HA 4.306 4.306 4.355 -0.049 RESID 8 (Q): C 175.259 175.259 174.081 1.178 RESID 8 (Q): CA 56.138 56.138 55.636 0.502 RESID 8 (Q): CB 29.547 29.547 29.853 -0.306 RESID 8 (Q): H 8.348 8.348 8.499 -0.151 RESID 9 (Y): N 121.036 121.036 118.014 3.022 RESID 9 (Y): HA 4.867 4.867 5.076 -0.209 RESID 9 (Y): C 174.903 174.903 174.755 0.148 RESID 9 (Y): CA 57.382 57.382 57.066 0.316 RESID 9 (Y): CB 41.064 41.064 40.892 0.172 RESID 9 (Y): H 8.488 8.488 7.516 0.972 RESID 10 (I): N 123.035 123.035 119.168 3.867 RESID 10 (I): HA 4.324 4.324 4.585 -0.261 RESID 10 (I): C 174.394 174.394 174.096 0.298 RESID 10 (I): CA 59.411 59.411 57.986 1.425 RESID 10 (I): CB 41.004 41.004 42.995 -1.991 RESID 10 (I): H 9.343 9.343 8.995 0.348 RESID 11 (H): N 125.687 125.687 123.406 2.281 RESID 11 (H): HA 4.816 4.816 4.841 -0.025 RESID 11 (H): C 174.031 174.031 174.144 -0.113 RESID 11 (H): CA 55.856 55.856 54.728 1.128 RESID 11 (H): CB 29.193 29.193 29.439 -0.246 RESID 11 (H): H 8.818 8.818 8.330 0.488 RESID 12 (C): N 131.335 131.335 126.223 5.112 RESID 12 (C): HA 4.364 4.364 4.395 -0.031 RESID 12 (C): C 176.907 176.907 175.077 1.830 RESID 12 (C): CA 59.018 59.018 59.568 -0.550 RESID 12 (C): CB 30.032 30.032 28.274 1.758 RESID 12 (C): H 8.843 8.843 8.954 -0.111 RESID 13 (E): N 128.978 128.978 126.137 2.841 RESID 13 (E): HA 4.095 4.095 4.189 -0.094 RESID 13 (E): C 177.030 177.030 176.417 0.613 RESID 13 (E): CA 57.947 57.947 57.678 0.269 RESID 13 (E): CB 29.812 29.812 29.647 0.165 RESID 13 (E): H 9.025 9.025 8.988 0.037 RESID 14 (N): N 120.688 120.688 117.349 3.339 RESID 14 (N): HA 4.640 4.640 4.709 -0.069 RESID 14 (N): C 175.730 175.730 175.921 -0.191 RESID 14 (N): CA 56.109 56.109 56.515 -0.406 RESID 14 (N): CB 39.765 39.765 39.567 0.198 RESID 14 (N): H 9.023 9.023 7.772 1.250 RESID 15 (C): N 115.137 115.137 113.492 1.645 RESID 15 (C): HA 4.946 4.946 4.880 0.066 RESID 15 (C): C 176.727 176.727 175.766 0.961 RESID 15 (C): CA 57.767 57.767 57.510 0.257 RESID 15 (C): CB 32.823 32.823 28.591 4.232 RESID 15 (C): H 7.938 7.938 7.601 0.337 RESID 16 (G): N 114.177 114.177 110.957 3.220 RESID 16 (G): C 173.485 173.485 173.563 -0.078 RESID 16 (G): CA 46.430 46.430 45.285 1.145 RESID 16 (G): H 8.075 8.075 8.101 -0.026 RESID 17 (R): N 120.954 120.954 119.903 1.051 RESID 17 (R): HA 4.369 4.369 4.639 -0.270 RESID 17 (R): C 174.697 174.697 174.369 0.328 RESID 17 (R): CA 55.566 55.566 54.396 1.170 RESID 17 (R): CB 31.861 31.861 33.506 -1.645 RESID 17 (R): H 8.062 8.062 7.483 0.579 RESID 18 (D): N 120.404 120.404 126.295 -5.891 RESID 18 (D): HA 5.099 5.099 4.878 0.221 RESID 18 (D): C 175.927 175.927 175.492 0.435 RESID 18 (D): CA 54.143 54.143 54.923 -0.780 RESID 18 (D): CB 41.350 41.350 40.650 0.700 RESID 18 (D): H 8.356 8.356 8.670 -0.314 RESID 19 (V): N 124.661 124.661 125.979 -1.318 RESID 19 (V): HA 4.204 4.204 4.417 -0.213 RESID 19 (V): C 175.123 175.123 175.997 -0.874 RESID 19 (V): CA 60.382 60.382 59.931 0.451 RESID 19 (V): CB 31.516 31.516 36.165 -4.649 RESID 19 (V): H 9.129 9.129 8.942 0.187 RESID 20 (S): N 122.596 122.596 119.980 2.616 RESID 20 (S): HA 3.983 3.983 4.489 -0.506 RESID 20 (S): C 176.940 176.940 176.132 0.808 RESID 20 (S): CA 59.360 59.360 60.187 -0.827 RESID 20 (S): CB 63.420 63.420 63.136 0.284 RESID 20 (S): H 8.898 8.898 8.778 0.120 RESID 21 (A): N 128.126 128.126 130.253 -2.127 RESID 21 (A): HA 3.850 3.850 4.006 -0.156 RESID 21 (A): C 179.819 179.819 179.435 0.384 RESID 21 (A): CA 56.077 56.077 55.301 0.776 RESID 21 (A): CB 18.308 18.308 18.685 -0.377 RESID 21 (A): H 8.686 8.686 9.094 -0.408 RESID 22 (N): N 113.584 113.584 115.399 -1.815 RESID 22 (N): HA 4.558 4.558 4.567 -0.009 RESID 22 (N): C 175.865 175.865 176.453 -0.588 RESID 22 (N): CA 54.690 54.690 54.498 0.192 RESID 22 (N): CB 37.302 37.302 38.686 -1.384 RESID 22 (N): H 8.473 8.473 8.480 -0.007 RESID 23 (R): N 118.561 118.561 118.328 0.233 RESID 23 (R): HA 4.755 4.755 4.534 0.221 RESID 23 (R): C 176.766 176.766 176.874 -0.108 RESID 23 (R): CA 54.877 54.877 55.644 -0.767 RESID 23 (R): CB 30.697 30.697 30.710 -0.013 RESID 23 (R): H 7.861 7.861 7.671 0.190 RESID 24 (L): N 123.208 123.208 121.746 1.462 RESID 24 (L): HA 3.992 3.992 4.174 -0.182 RESID 24 (L): C 177.439 177.439 178.160 -0.721 RESID 24 (L): CA 58.645 58.645 57.632 1.013 RESID 24 (L): CB 42.396 42.396 41.437 0.959 RESID 24 (L): H 7.303 7.303 7.407 -0.104 RESID 25 (A): N 121.192 121.192 121.629 -0.437 RESID 25 (A): HA 4.057 4.057 3.988 0.069 RESID 25 (A): C 181.067 181.067 179.163 1.904 RESID 25 (A): CA 56.071 56.071 55.306 0.764 RESID 25 (A): CB 17.307 17.307 17.915 -0.608 RESID 25 (A): H 8.830 8.830 8.345 0.485 RESID 26 (A): N 120.783 120.783 120.854 -0.071 RESID 26 (A): HA 4.143 4.143 4.009 0.134 RESID 26 (A): C 180.834 180.834 179.518 1.316 RESID 26 (A): CA 54.660 54.660 54.833 -0.173 RESID 26 (A): CB 18.136 18.136 18.226 -0.090 RESID 26 (A): H 8.277 8.277 8.083 0.194 RESID 27 (H): N 118.675 118.675 119.432 -0.757 RESID 27 (H): HA 4.204 4.204 4.275 -0.071 RESID 27 (H): C 177.857 177.857 177.552 0.305 RESID 27 (H): CA 60.382 60.382 59.730 0.652 RESID 27 (H): CB 28.752 28.752 29.976 -1.224 RESID 27 (H): H 8.395 8.395 8.208 0.187 RESID 28 (L): N 119.169 119.169 120.094 -0.925 RESID 28 (L): HA 3.974 3.974 3.922 0.052 RESID 28 (L): C 178.536 178.536 179.089 -0.553 RESID 28 (L): CA 57.828 57.828 57.884 -0.056 RESID 28 (L): CB 41.805 41.805 40.741 1.064 RESID 28 (L): H 9.074 9.074 8.604 0.470 RESID 29 (Q): N 115.830 115.830 118.515 -2.685 RESID 29 (Q): HA 3.992 3.992 3.949 0.043 RESID 29 (Q): C 177.830 177.830 178.808 -0.978 RESID 29 (Q): CA 58.645 58.645 58.872 -0.227 RESID 29 (Q): CB 28.577 28.577 28.040 0.537 RESID 29 (Q): H 7.415 7.415 8.008 -0.593 RESID 30 (R): N 115.848 115.848 120.635 -4.787 RESID 30 (R): HA 4.261 4.261 4.159 0.102 RESID 30 (R): C 176.758 176.758 178.400 -1.642 RESID 30 (R): CA 57.052 57.052 58.313 -1.261 RESID 30 (R): CB 31.269 31.269 29.760 1.509 RESID 30 (R): H 7.012 7.012 7.869 -0.857 RESID 31 (C): N 124.554 124.554 120.003 4.551 RESID 31 (C): HA 3.851 3.851 4.145 -0.294 RESID 31 (C): C 176.727 176.727 176.799 -0.072 RESID 31 (C): CA 62.250 62.250 63.099 -0.848 RESID 31 (C): CB 29.465 29.465 25.780 3.685 RESID 31 (C): H 8.560 8.560 8.419 0.141 RESID 32 (L): N 118.200 118.200 119.797 -1.597 RESID 32 (L): HA 4.242 4.242 4.141 0.101 RESID 32 (L): C 178.436 178.436 179.192 -0.756 RESID 32 (L): CA 55.601 55.601 57.786 -2.185 RESID 32 (L): CB 41.807 41.807 40.980 0.827 RESID 32 (L): H 8.062 8.062 8.470 -0.408 RESID 33 (S): N 114.569 114.569 114.882 -0.313 RESID 33 (S): HA 4.342 4.342 4.166 0.176 RESID 33 (S): C 175.194 175.194 176.770 -1.576 RESID 33 (S): CA 59.105 59.105 60.873 -1.768 RESID 33 (S): CB 63.650 63.650 63.343 0.307 RESID 33 (S): H 7.729 7.729 8.058 -0.329 RESID 34 (R): N 122.654 122.654 118.915 3.739 RESID 34 (R): HA 4.329 4.329 4.147 0.182 RESID 34 (R): C 177.113 177.113 177.161 -0.048 RESID 34 (R): CA 56.723 56.723 57.378 -0.655 RESID 34 (R): CB 30.511 30.511 31.064 -0.553 RESID 34 (R): H 8.169 8.169 8.178 -0.009 RESID 35 (G): N 109.282 109.282 105.293 3.989 RESID 35 (G): C 173.740 173.740 173.792 -0.052 RESID 35 (G): CA 45.191 45.191 44.545 0.646 RESID 35 (G): H 8.276 8.276 7.717 0.559 RESID 36 (A): N 124.053 124.053 124.230 -0.177 RESID 36 (A): HA 4.339 4.339 4.334 0.005 RESID 36 (A): C 177.828 177.828 175.729 2.099 RESID 36 (A): CA 52.477 52.477 52.208 0.269 RESID 36 (A): CB 19.444 19.444 17.907 1.537 RESID 36 (A): H 8.212 8.212 8.191 0.021 RESID 37 (R): N 121.278 121.278 122.792 -1.514 RESID 37 (R): HA 4.326 4.326 4.545 -0.219 RESID 37 (R): C 175.564 175.564 174.166 1.398 RESID 37 (R): CA 56.138 56.138 55.895 0.243 RESID 37 (R): CB 30.744 30.744 32.158 -1.414 RESID 37 (R): H 8.385 8.385 8.024 0.361 N HA C CA CB H RESID 3 (Q): 2.539 -0.045 0.722 0.666 0.001 0.045 RESID 4 (Q): 1.467 -0.099 0.672 0.818 1.754 0.336 RESID 5 (E): -0.175 -0.304 0.926 2.179 -0.401 0.714 RESID 6 (S): 2.085 -0.440 0.921 0.874 0.528 -0.099 RESID 7 (S): -2.878 -0.167 -0.572 -1.171 0.004 -0.408 RESID 8 (Q): 1.254 -0.049 1.178 0.502 -0.306 -0.151 RESID 9 (Y): 3.022 -0.209 0.148 0.316 0.172 0.972 RESID 10 (I): 3.867 -0.261 0.298 1.425 -1.991 0.348 RESID 11 (H): 2.281 -0.025 -0.113 1.128 -0.246 0.488 RESID 12 (C): 5.112 -0.031 1.830 -0.550 1.758 -0.111 RESID 13 (E): 2.841 -0.094 0.613 0.269 0.165 0.037 RESID 14 (N): 3.339 -0.069 -0.191 -0.406 0.198 1.250 RESID 15 (C): 1.645 0.066 0.961 0.257 4.232 0.337 RESID 16 (G): 3.220 ----- -0.078 1.145 ----- -0.026 RESID 17 (R): 1.051 -0.270 0.328 1.170 -1.645 0.579 RESID 18 (D): -5.891 0.221 0.435 -0.780 0.700 -0.314 RESID 19 (V): -1.318 -0.213 -0.874 0.451 -4.649 0.187 RESID 20 (S): 2.616 -0.506 0.808 -0.827 0.284 0.120 RESID 21 (A): -2.127 -0.156 0.384 0.776 -0.377 -0.408 RESID 22 (N): -1.815 -0.009 -0.588 0.192 -1.384 -0.007 RESID 23 (R): 0.233 0.221 -0.108 -0.767 -0.013 0.190 RESID 24 (L): 1.462 -0.182 -0.721 1.013 0.959 -0.104 RESID 25 (A): -0.437 0.069 1.904 0.764 -0.608 0.485 RESID 26 (A): -0.071 0.134 1.316 -0.173 -0.090 0.194 RESID 27 (H): -0.757 -0.071 0.305 0.652 -1.224 0.187 RESID 28 (L): -0.925 0.052 -0.553 -0.056 1.064 0.470 RESID 29 (Q): -2.685 0.043 -0.978 -0.227 0.537 -0.593 RESID 30 (R): -4.787 0.102 -1.642 -1.261 1.509 -0.857 RESID 31 (C): 4.551 -0.294 -0.072 -0.848 3.685 0.141 RESID 32 (L): -1.597 0.101 -0.756 -2.185 0.827 -0.408 RESID 33 (S): -0.313 0.176 -1.576 -1.768 0.307 -0.329 RESID 34 (R): 3.739 0.182 -0.048 -0.655 -0.553 -0.009 RESID 35 (G): 3.989 ----- -0.052 0.646 ----- 0.559 RESID 36 (A): -0.177 0.005 2.099 0.269 1.537 0.021 RESID 37 (R): -1.514 -0.219 1.398 0.243 -1.414 0.361 DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 36 Average Difference: -0.393 +/- 3.036 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 37 Average Difference: 0.029 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 36 Average Difference: -0.243 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 36 Average Difference: -0.123 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 1.567 ppm Count: 34 Average Difference: -0.112 +/- 1.586 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 36 Average Difference: -0.086 +/- 0.473 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 119.999 -9.265 RESID 2 (K): C 176.984 176.984 175.603 1.381 RESID 2 (K): CA 56.647 56.647 55.903 0.744 RESID 2 (K): CB 31.503 31.503 32.531 -1.028 RESID 2 (K): H 7.226 7.226 8.499 -1.273 RESID 3 (Q): N 122.422 122.422 123.553 -1.131 RESID 3 (Q): HA 4.312 4.312 4.568 -0.256 RESID 3 (Q): C 176.145 176.145 175.066 1.079 RESID 3 (Q): CA 56.209 56.209 55.812 0.397 RESID 3 (Q): CB 29.254 29.254 28.381 0.873 RESID 3 (Q): H 8.732 8.732 8.533 0.199 RESID 4 (Q): N 122.268 122.268 121.109 1.159 RESID 4 (Q): HA 4.304 4.304 4.216 0.088 RESID 4 (Q): C 176.243 176.243 176.513 -0.270 RESID 4 (Q): CA 56.126 56.126 56.561 -0.435 RESID 4 (Q): CB 29.379 29.379 29.252 0.127 RESID 4 (Q): H 8.578 8.578 8.426 0.152 RESID 5 (E): N 123.075 123.075 119.201 3.874 RESID 5 (E): HA 4.322 4.322 4.234 0.088 RESID 5 (E): C 176.781 176.781 175.535 1.246 RESID 5 (E): CA 56.832 56.832 56.445 0.387 RESID 5 (E): CB 30.385 30.385 29.874 0.511 RESID 5 (E): H 8.617 8.617 8.396 0.221 RESID 6 (S): N 117.046 117.046 114.829 2.217 RESID 6 (S): HA 4.461 4.461 4.274 0.187 RESID 6 (S): C 174.711 174.711 174.499 0.212 RESID 6 (S): CA 58.583 58.583 57.834 0.749 RESID 6 (S): CB 63.690 63.690 62.743 0.947 RESID 6 (S): H 8.503 8.503 8.239 0.264 RESID 7 (S): N 117.960 117.960 118.254 -0.294 RESID 7 (S): HA 4.471 4.471 4.427 0.044 RESID 7 (S): C 174.236 174.236 175.880 -1.644 RESID 7 (S): CA 58.431 58.431 60.854 -2.423 RESID 7 (S): CB 63.835 63.835 63.684 0.151 RESID 7 (S): H 8.425 8.425 8.778 -0.353 RESID 8 (Q): N 121.998 121.998 119.050 2.948 RESID 8 (Q): HA 4.306 4.306 4.505 -0.199 RESID 8 (Q): C 175.259 175.259 174.524 0.735 RESID 8 (Q): CA 56.138 56.138 55.709 0.429 RESID 8 (Q): CB 29.547 29.547 29.480 0.067 RESID 8 (Q): H 8.348 8.348 8.537 -0.189 RESID 9 (Y): N 121.036 121.036 118.202 2.834 RESID 9 (Y): HA 4.867 4.867 4.744 0.123 RESID 9 (Y): C 174.903 174.903 174.897 0.006 RESID 9 (Y): CA 57.382 57.382 57.063 0.319 RESID 9 (Y): CB 41.064 41.064 40.313 0.751 RESID 9 (Y): H 8.488 8.488 7.512 0.976 RESID 10 (I): N 123.035 123.035 119.858 3.177 RESID 10 (I): HA 4.324 4.324 4.522 -0.198 RESID 10 (I): C 174.394 174.394 174.378 0.016 RESID 10 (I): CA 59.411 59.411 58.403 1.008 RESID 10 (I): CB 41.004 41.004 43.191 -2.187 RESID 10 (I): H 9.343 9.343 9.061 0.282 RESID 11 (H): N 125.687 125.687 126.410 -0.723 RESID 11 (H): HA 4.816 4.816 4.589 0.227 RESID 11 (H): C 174.031 174.031 174.506 -0.475 RESID 11 (H): CA 55.856 55.856 56.921 -1.065 RESID 11 (H): CB 29.193 29.193 29.195 -0.002 RESID 11 (H): H 8.818 8.818 8.468 0.350 RESID 12 (C): N 131.335 131.335 127.866 3.469 RESID 12 (C): HA 4.364 4.364 4.454 -0.090 RESID 12 (C): C 176.907 176.907 174.958 1.949 RESID 12 (C): CA 59.018 59.018 59.166 -0.147 RESID 12 (C): CB 30.032 30.032 28.933 1.099 RESID 12 (C): H 8.843 8.843 8.665 0.178 RESID 13 (E): N 128.978 128.978 126.146 2.832 RESID 13 (E): HA 4.095 4.095 4.369 -0.274 RESID 13 (E): C 177.030 177.030 176.345 0.685 RESID 13 (E): CA 57.947 57.947 57.304 0.643 RESID 13 (E): CB 29.812 29.812 30.015 -0.203 RESID 13 (E): H 9.025 9.025 8.858 0.167 RESID 14 (N): N 120.688 120.688 117.522 3.166 RESID 14 (N): HA 4.640 4.640 4.801 -0.161 RESID 14 (N): C 175.730 175.730 175.895 -0.165 RESID 14 (N): CA 56.109 56.109 55.812 0.297 RESID 14 (N): CB 39.765 39.765 39.646 0.119 RESID 14 (N): H 9.023 9.023 7.883 1.140 RESID 15 (C): N 115.137 115.137 115.088 0.049 RESID 15 (C): HA 4.946 4.946 4.695 0.251 RESID 15 (C): C 176.727 176.727 174.884 1.843 RESID 15 (C): CA 57.767 57.767 56.644 1.123 RESID 15 (C): CB 32.823 32.823 28.281 4.542 RESID 15 (C): H 7.938 7.938 7.476 0.462 RESID 16 (G): N 114.177 114.177 110.065 4.112 RESID 16 (G): C 173.485 173.485 173.792 -0.307 RESID 16 (G): CA 46.430 46.430 45.609 0.821 RESID 16 (G): H 8.075 8.075 8.486 -0.411 RESID 17 (R): N 120.954 120.954 119.084 1.870 RESID 17 (R): HA 4.369 4.369 4.535 -0.166 RESID 17 (R): C 174.697 174.697 174.329 0.368 RESID 17 (R): CA 55.566 55.566 53.926 1.640 RESID 17 (R): CB 31.861 31.861 33.585 -1.724 RESID 17 (R): H 8.062 8.062 7.515 0.547 RESID 18 (D): N 120.404 120.404 125.787 -5.383 RESID 18 (D): HA 5.099 5.099 5.068 0.031 RESID 18 (D): C 175.927 175.927 175.553 0.374 RESID 18 (D): CA 54.143 54.143 54.752 -0.609 RESID 18 (D): CB 41.350 41.350 40.877 0.473 RESID 18 (D): H 8.356 8.356 8.678 -0.322 RESID 19 (V): N 124.661 124.661 126.745 -2.084 RESID 19 (V): HA 4.204 4.204 4.568 -0.364 RESID 19 (V): C 175.123 175.123 175.284 -0.161 RESID 19 (V): CA 60.382 60.382 59.874 0.507 RESID 19 (V): CB 31.516 31.516 36.198 -4.682 RESID 19 (V): H 9.129 9.129 8.794 0.335 RESID 20 (S): N 122.596 122.596 120.489 2.107 RESID 20 (S): HA 3.983 3.983 3.842 0.141 RESID 20 (S): C 176.940 176.940 175.922 1.018 RESID 20 (S): CA 59.360 59.360 59.734 -0.374 RESID 20 (S): CB 63.420 63.420 62.569 0.851 RESID 20 (S): H 8.898 8.898 8.192 0.706 RESID 21 (A): N 128.126 128.126 130.723 -2.597 RESID 21 (A): HA 3.850 3.850 3.954 -0.104 RESID 21 (A): C 179.819 179.819 179.405 0.414 RESID 21 (A): CA 56.077 56.077 55.311 0.766 RESID 21 (A): CB 18.308 18.308 18.741 -0.433 RESID 21 (A): H 8.686 8.686 9.047 -0.361 RESID 22 (N): N 113.584 113.584 115.404 -1.820 RESID 22 (N): HA 4.558 4.558 4.541 0.017 RESID 22 (N): C 175.865 175.865 176.148 -0.283 RESID 22 (N): CA 54.690 54.690 54.358 0.332 RESID 22 (N): CB 37.302 37.302 38.594 -1.292 RESID 22 (N): H 8.473 8.473 8.474 -0.001 RESID 23 (R): N 118.561 118.561 118.801 -0.240 RESID 23 (R): HA 4.755 4.755 4.489 0.266 RESID 23 (R): C 176.766 176.766 176.848 -0.082 RESID 23 (R): CA 54.877 54.877 55.234 -0.358 RESID 23 (R): CB 30.697 30.697 30.921 -0.224 RESID 23 (R): H 7.861 7.861 7.520 0.341 RESID 24 (L): N 123.208 123.208 122.421 0.787 RESID 24 (L): HA 3.992 3.992 4.162 -0.170 RESID 24 (L): C 177.439 177.439 177.703 -0.264 RESID 24 (L): CA 58.645 58.645 57.560 1.085 RESID 24 (L): CB 42.396 42.396 41.376 1.020 RESID 24 (L): H 7.303 7.303 7.481 -0.178 RESID 25 (A): N 121.192 121.192 122.055 -0.863 RESID 25 (A): HA 4.057 4.057 3.902 0.155 RESID 25 (A): C 181.067 181.067 179.271 1.796 RESID 25 (A): CA 56.071 56.071 55.469 0.602 RESID 25 (A): CB 17.307 17.307 17.584 -0.277 RESID 25 (A): H 8.830 8.830 8.550 0.280 RESID 26 (A): N 120.783 120.783 120.903 -0.120 RESID 26 (A): HA 4.143 4.143 4.063 0.080 RESID 26 (A): C 180.834 180.834 179.616 1.218 RESID 26 (A): CA 54.660 54.660 54.890 -0.230 RESID 26 (A): CB 18.136 18.136 18.014 0.122 RESID 26 (A): H 8.277 8.277 7.975 0.302 RESID 27 (H): N 118.675 118.675 119.566 -0.891 RESID 27 (H): HA 4.204 4.204 4.239 -0.035 RESID 27 (H): C 177.857 177.857 177.543 0.314 RESID 27 (H): CA 60.382 60.382 59.712 0.670 RESID 27 (H): CB 28.752 28.752 29.918 -1.166 RESID 27 (H): H 8.395 8.395 8.090 0.305 RESID 28 (L): N 119.169 119.169 120.040 -0.871 RESID 28 (L): HA 3.974 3.974 3.882 0.092 RESID 28 (L): C 178.536 178.536 179.052 -0.516 RESID 28 (L): CA 57.828 57.828 57.865 -0.037 RESID 28 (L): CB 41.805 41.805 40.803 1.002 RESID 28 (L): H 9.074 9.074 8.667 0.407 RESID 29 (Q): N 115.830 115.830 118.258 -2.428 RESID 29 (Q): HA 3.992 3.992 3.911 0.081 RESID 29 (Q): C 177.830 177.830 178.719 -0.889 RESID 29 (Q): CA 58.645 58.645 59.107 -0.462 RESID 29 (Q): CB 28.577 28.577 28.088 0.489 RESID 29 (Q): H 7.415 7.415 8.046 -0.631 RESID 30 (R): N 115.848 115.848 120.046 -4.198 RESID 30 (R): HA 4.261 4.261 4.141 0.120 RESID 30 (R): C 176.758 176.758 178.472 -1.714 RESID 30 (R): CA 57.052 57.052 59.046 -1.994 RESID 30 (R): CB 31.269 31.269 30.345 0.924 RESID 30 (R): H 7.012 7.012 7.781 -0.769 RESID 31 (C): N 124.554 124.554 119.344 5.210 RESID 31 (C): HA 3.851 3.851 4.017 -0.166 RESID 31 (C): C 176.727 176.727 176.357 0.370 RESID 31 (C): CA 62.250 62.250 62.193 0.057 RESID 31 (C): CB 29.465 29.465 25.943 3.522 RESID 31 (C): H 8.560 8.560 8.398 0.162 RESID 32 (L): N 118.200 118.200 119.412 -1.212 RESID 32 (L): HA 4.242 4.242 4.141 0.101 RESID 32 (L): C 178.436 178.436 179.163 -0.727 RESID 32 (L): CA 55.601 55.601 57.531 -1.930 RESID 32 (L): CB 41.807 41.807 41.247 0.560 RESID 32 (L): H 8.062 8.062 8.388 -0.326 RESID 33 (S): N 114.569 114.569 114.864 -0.295 RESID 33 (S): HA 4.342 4.342 4.176 0.166 RESID 33 (S): C 175.194 175.194 176.224 -1.030 RESID 33 (S): CA 59.105 59.105 60.797 -1.692 RESID 33 (S): CB 63.650 63.650 63.422 0.228 RESID 33 (S): H 7.729 7.729 7.950 -0.221 RESID 34 (R): N 122.654 122.654 122.091 0.563 RESID 34 (R): HA 4.329 4.329 4.441 -0.112 RESID 34 (R): C 177.113 177.113 175.777 1.336 RESID 34 (R): CA 56.723 56.723 54.121 2.602 RESID 34 (R): CB 30.511 30.511 29.274 1.236 RESID 34 (R): H 8.169 8.169 7.864 0.305 RESID 35 (G): N 109.282 109.282 108.413 0.869 RESID 35 (G): C 173.740 173.740 174.207 -0.467 RESID 35 (G): CA 45.191 45.191 45.583 -0.392 RESID 35 (G): H 8.276 8.276 7.810 0.466 RESID 36 (A): N 124.053 124.053 126.557 -2.504 RESID 36 (A): HA 4.339 4.339 3.914 0.425 RESID 36 (A): C 177.828 177.828 177.372 0.456 RESID 36 (A): CA 52.477 52.477 53.133 -0.656 RESID 36 (A): CB 19.444 19.444 18.183 1.261 RESID 36 (A): H 8.212 8.212 8.318 -0.106 RESID 37 (R): N 121.278 121.278 120.260 1.018 RESID 37 (R): HA 4.326 4.326 4.466 -0.140 RESID 37 (R): C 175.564 175.564 175.443 0.121 RESID 37 (R): CA 56.138 56.138 55.273 0.865 RESID 37 (R): CB 30.744 30.744 29.922 0.822 RESID 37 (R): H 8.385 8.385 7.871 0.514 N HA C CA CB H RESID 3 (Q): -1.131 -0.256 1.079 0.397 0.873 0.199 RESID 4 (Q): 1.159 0.088 -0.270 -0.435 0.127 0.152 RESID 5 (E): 3.874 0.088 1.246 0.387 0.511 0.221 RESID 6 (S): 2.217 0.187 0.212 0.749 0.947 0.264 RESID 7 (S): -0.294 0.044 -1.644 -2.423 0.151 -0.353 RESID 8 (Q): 2.948 -0.199 0.735 0.429 0.067 -0.189 RESID 9 (Y): 2.834 0.123 0.006 0.319 0.751 0.976 RESID 10 (I): 3.177 -0.198 0.016 1.008 -2.187 0.282 RESID 11 (H): -0.723 0.227 -0.475 -1.065 -0.002 0.350 RESID 12 (C): 3.469 -0.090 1.949 -0.147 1.099 0.178 RESID 13 (E): 2.832 -0.274 0.685 0.643 -0.203 0.167 RESID 14 (N): 3.166 -0.161 -0.165 0.297 0.119 1.140 RESID 15 (C): 0.049 0.251 1.843 1.123 4.542 0.462 RESID 16 (G): 4.112 ----- -0.307 0.821 ----- -0.411 RESID 17 (R): 1.870 -0.166 0.368 1.640 -1.724 0.547 RESID 18 (D): -5.383 0.031 0.374 -0.609 0.473 -0.322 RESID 19 (V): -2.084 -0.364 -0.161 0.507 -4.682 0.335 RESID 20 (S): 2.107 0.141 1.018 -0.374 0.851 0.706 RESID 21 (A): -2.597 -0.104 0.414 0.766 -0.433 -0.361 RESID 22 (N): -1.820 0.017 -0.283 0.332 -1.292 -0.001 RESID 23 (R): -0.240 0.266 -0.082 -0.358 -0.224 0.341 RESID 24 (L): 0.787 -0.170 -0.264 1.085 1.020 -0.178 RESID 25 (A): -0.863 0.155 1.796 0.602 -0.277 0.280 RESID 26 (A): -0.120 0.080 1.218 -0.230 0.122 0.302 RESID 27 (H): -0.891 -0.035 0.314 0.670 -1.166 0.305 RESID 28 (L): -0.871 0.092 -0.516 -0.037 1.002 0.407 RESID 29 (Q): -2.428 0.081 -0.889 -0.462 0.489 -0.631 RESID 30 (R): -4.198 0.120 -1.714 -1.994 0.924 -0.769 RESID 31 (C): 5.210 -0.166 0.370 0.057 3.522 0.162 RESID 32 (L): -1.212 0.101 -0.727 -1.930 0.560 -0.326 RESID 33 (S): -0.295 0.166 -1.030 -1.692 0.228 -0.221 RESID 34 (R): 0.563 -0.112 1.336 2.602 1.236 0.305 RESID 35 (G): 0.869 ----- -0.467 -0.392 ----- 0.466 RESID 36 (A): -2.504 0.425 0.456 -0.656 1.261 -0.106 RESID 37 (R): 1.018 -0.140 0.121 0.865 0.822 0.514 DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 36 Average Difference: -0.148 +/- 2.913 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 37 Average Difference: -0.043 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 36 Average Difference: -0.221 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 36 Average Difference: -0.090 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.526 ppm Count: 34 Average Difference: -0.249 +/- 1.528 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 36 Average Difference: -0.109 +/- 0.475 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 123.211 -12.477 RESID 2 (K): C 176.984 176.984 176.736 0.248 RESID 2 (K): CA 56.647 56.647 56.176 0.471 RESID 2 (K): CB 31.503 31.503 32.112 -0.609 RESID 2 (K): H 7.226 7.226 8.400 -1.174 RESID 3 (Q): N 122.422 122.422 122.093 0.329 RESID 3 (Q): HA 4.312 4.312 4.097 0.215 RESID 3 (Q): C 176.145 176.145 175.444 0.701 RESID 3 (Q): CA 56.209 56.209 57.137 -0.928 RESID 3 (Q): CB 29.254 29.254 29.275 -0.021 RESID 3 (Q): H 8.732 8.732 8.685 0.047 RESID 4 (Q): N 122.268 122.268 117.951 4.317 RESID 4 (Q): HA 4.304 4.304 4.452 -0.148 RESID 4 (Q): C 176.243 176.243 174.978 1.265 RESID 4 (Q): CA 56.126 56.126 55.260 0.866 RESID 4 (Q): CB 29.379 29.379 29.942 -0.563 RESID 4 (Q): H 8.578 8.578 8.005 0.573 RESID 5 (E): N 123.075 123.075 124.739 -1.664 RESID 5 (E): HA 4.322 4.322 4.308 0.014 RESID 5 (E): C 176.781 176.781 175.790 0.991 RESID 5 (E): CA 56.832 56.832 56.224 0.608 RESID 5 (E): CB 30.385 30.385 29.813 0.572 RESID 5 (E): H 8.617 8.617 8.838 -0.221 RESID 6 (S): N 117.046 117.046 113.952 3.094 RESID 6 (S): HA 4.461 4.461 4.172 0.289 RESID 6 (S): C 174.711 174.711 174.022 0.689 RESID 6 (S): CA 58.583 58.583 58.778 -0.195 RESID 6 (S): CB 63.690 63.690 62.133 1.557 RESID 6 (S): H 8.503 8.503 8.413 0.090 RESID 7 (S): N 117.960 117.960 118.341 -0.381 RESID 7 (S): HA 4.471 4.471 4.611 -0.140 RESID 7 (S): C 174.236 174.236 174.295 -0.059 RESID 7 (S): CA 58.431 58.431 57.996 0.435 RESID 7 (S): CB 63.835 63.835 64.325 -0.490 RESID 7 (S): H 8.425 8.425 8.048 0.377 RESID 8 (Q): N 121.998 121.998 118.509 3.489 RESID 8 (Q): HA 4.306 4.306 4.158 0.148 RESID 8 (Q): C 175.259 175.259 173.582 1.677 RESID 8 (Q): CA 56.138 56.138 56.404 -0.266 RESID 8 (Q): CB 29.547 29.547 28.177 1.370 RESID 8 (Q): H 8.348 8.348 8.505 -0.157 RESID 9 (Y): N 121.036 121.036 123.143 -2.107 RESID 9 (Y): HA 4.867 4.867 4.879 -0.012 RESID 9 (Y): C 174.903 174.903 175.848 -0.945 RESID 9 (Y): CA 57.382 57.382 56.235 1.147 RESID 9 (Y): CB 41.064 41.064 40.017 1.046 RESID 9 (Y): H 8.488 8.488 8.376 0.112 RESID 10 (I): N 123.035 123.035 122.485 0.550 RESID 10 (I): HA 4.324 4.324 4.614 -0.290 RESID 10 (I): C 174.394 174.394 174.140 0.254 RESID 10 (I): CA 59.411 59.411 58.487 0.924 RESID 10 (I): CB 41.004 41.004 42.883 -1.879 RESID 10 (I): H 9.343 9.343 9.098 0.245 RESID 11 (H): N 125.687 125.687 124.521 1.166 RESID 11 (H): HA 4.816 4.816 4.901 -0.085 RESID 11 (H): C 174.031 174.031 174.812 -0.781 RESID 11 (H): CA 55.856 55.856 55.073 0.783 RESID 11 (H): CB 29.193 29.193 29.168 0.025 RESID 11 (H): H 8.818 8.818 8.487 0.331 RESID 12 (C): N 131.335 131.335 126.271 5.064 RESID 12 (C): HA 4.364 4.364 4.375 -0.011 RESID 12 (C): C 176.907 176.907 174.984 1.923 RESID 12 (C): CA 59.018 59.018 58.938 0.080 RESID 12 (C): CB 30.032 30.032 28.092 1.940 RESID 12 (C): H 8.843 8.843 9.084 -0.241 RESID 13 (E): N 128.978 128.978 127.398 1.580 RESID 13 (E): HA 4.095 4.095 4.381 -0.286 RESID 13 (E): C 177.030 177.030 176.344 0.686 RESID 13 (E): CA 57.947 57.947 57.330 0.618 RESID 13 (E): CB 29.812 29.812 29.156 0.656 RESID 13 (E): H 9.025 9.025 8.793 0.232 RESID 14 (N): N 120.688 120.688 118.471 2.217 RESID 14 (N): HA 4.640 4.640 4.751 -0.111 RESID 14 (N): C 175.730 175.730 175.817 -0.087 RESID 14 (N): CA 56.109 56.109 54.943 1.166 RESID 14 (N): CB 39.765 39.765 40.221 -0.456 RESID 14 (N): H 9.023 9.023 8.242 0.781 RESID 15 (C): N 115.137 115.137 114.065 1.072 RESID 15 (C): HA 4.946 4.946 5.006 -0.060 RESID 15 (C): C 176.727 176.727 175.500 1.227 RESID 15 (C): CA 57.767 57.767 57.305 0.462 RESID 15 (C): CB 32.823 32.823 29.152 3.671 RESID 15 (C): H 7.938 7.938 7.642 0.296 RESID 16 (G): N 114.177 114.177 111.396 2.781 RESID 16 (G): C 173.485 173.485 173.771 -0.286 RESID 16 (G): CA 46.430 46.430 46.125 0.305 RESID 16 (G): H 8.075 8.075 8.298 -0.223 RESID 17 (R): N 120.954 120.954 119.772 1.182 RESID 17 (R): HA 4.369 4.369 4.600 -0.231 RESID 17 (R): C 174.697 174.697 174.535 0.162 RESID 17 (R): CA 55.566 55.566 54.790 0.776 RESID 17 (R): CB 31.861 31.861 33.673 -1.812 RESID 17 (R): H 8.062 8.062 7.495 0.567 RESID 18 (D): N 120.404 120.404 126.378 -5.974 RESID 18 (D): HA 5.099 5.099 5.011 0.088 RESID 18 (D): C 175.927 175.927 175.396 0.531 RESID 18 (D): CA 54.143 54.143 54.423 -0.280 RESID 18 (D): CB 41.350 41.350 40.806 0.544 RESID 18 (D): H 8.356 8.356 8.628 -0.272 RESID 19 (V): N 124.661 124.661 126.729 -2.068 RESID 19 (V): HA 4.204 4.204 4.476 -0.272 RESID 19 (V): C 175.123 175.123 175.438 -0.315 RESID 19 (V): CA 60.382 60.382 60.057 0.325 RESID 19 (V): CB 31.516 31.516 36.113 -4.597 RESID 19 (V): H 9.129 9.129 9.030 0.099 RESID 20 (S): N 122.596 122.596 120.350 2.246 RESID 20 (S): HA 3.983 3.983 4.049 -0.066 RESID 20 (S): C 176.940 176.940 175.809 1.131 RESID 20 (S): CA 59.360 59.360 58.734 0.626 RESID 20 (S): CB 63.420 63.420 63.528 -0.108 RESID 20 (S): H 8.898 8.898 8.851 0.047 RESID 21 (A): N 128.126 128.126 131.259 -3.133 RESID 21 (A): HA 3.850 3.850 3.992 -0.142 RESID 21 (A): C 179.819 179.819 178.669 1.150 RESID 21 (A): CA 56.077 56.077 54.887 1.190 RESID 21 (A): CB 18.308 18.308 18.560 -0.252 RESID 21 (A): H 8.686 8.686 8.627 0.059 RESID 22 (N): N 113.584 113.584 116.025 -2.441 RESID 22 (N): HA 4.558 4.558 4.506 0.052 RESID 22 (N): C 175.865 175.865 176.997 -1.132 RESID 22 (N): CA 54.690 54.690 55.444 -0.754 RESID 22 (N): CB 37.302 37.302 38.481 -1.179 RESID 22 (N): H 8.473 8.473 7.701 0.772 RESID 23 (R): N 118.561 118.561 119.529 -0.968 RESID 23 (R): HA 4.755 4.755 4.333 0.422 RESID 23 (R): C 176.766 176.766 178.225 -1.459 RESID 23 (R): CA 54.877 54.877 56.832 -1.955 RESID 23 (R): CB 30.697 30.697 30.165 0.532 RESID 23 (R): H 7.861 7.861 7.392 0.469 RESID 24 (L): N 123.208 123.208 120.618 2.590 RESID 24 (L): HA 3.992 3.992 4.155 -0.163 RESID 24 (L): C 177.439 177.439 177.608 -0.169 RESID 24 (L): CA 58.645 58.645 57.302 1.343 RESID 24 (L): CB 42.396 42.396 41.524 0.872 RESID 24 (L): H 7.303 7.303 8.430 -1.127 RESID 25 (A): N 121.192 121.192 122.216 -1.024 RESID 25 (A): HA 4.057 4.057 3.985 0.072 RESID 25 (A): C 181.067 181.067 179.198 1.869 RESID 25 (A): CA 56.071 56.071 55.328 0.743 RESID 25 (A): CB 17.307 17.307 17.719 -0.412 RESID 25 (A): H 8.830 8.830 7.912 0.918 RESID 26 (A): N 120.783 120.783 121.273 -0.490 RESID 26 (A): HA 4.143 4.143 4.072 0.071 RESID 26 (A): C 180.834 180.834 179.524 1.310 RESID 26 (A): CA 54.660 54.660 54.825 -0.165 RESID 26 (A): CB 18.136 18.136 18.002 0.135 RESID 26 (A): H 8.277 8.277 8.105 0.172 RESID 27 (H): N 118.675 118.675 119.388 -0.713 RESID 27 (H): HA 4.204 4.204 4.260 -0.056 RESID 27 (H): C 177.857 177.857 177.468 0.389 RESID 27 (H): CA 60.382 60.382 59.959 0.423 RESID 27 (H): CB 28.752 28.752 30.017 -1.265 RESID 27 (H): H 8.395 8.395 8.223 0.172 RESID 28 (L): N 119.169 119.169 120.124 -0.955 RESID 28 (L): HA 3.974 3.974 3.953 0.021 RESID 28 (L): C 178.536 178.536 179.151 -0.615 RESID 28 (L): CA 57.828 57.828 57.944 -0.116 RESID 28 (L): CB 41.805 41.805 40.732 1.073 RESID 28 (L): H 9.074 9.074 8.478 0.596 RESID 29 (Q): N 115.830 115.830 117.908 -2.078 RESID 29 (Q): HA 3.992 3.992 3.947 0.045 RESID 29 (Q): C 177.830 177.830 178.841 -1.011 RESID 29 (Q): CA 58.645 58.645 58.969 -0.324 RESID 29 (Q): CB 28.577 28.577 28.001 0.576 RESID 29 (Q): H 7.415 7.415 8.164 -0.749 RESID 30 (R): N 115.848 115.848 120.148 -4.300 RESID 30 (R): HA 4.261 4.261 4.148 0.113 RESID 30 (R): C 176.758 176.758 178.467 -1.709 RESID 30 (R): CA 57.052 57.052 59.007 -1.955 RESID 30 (R): CB 31.269 31.269 30.456 0.813 RESID 30 (R): H 7.012 7.012 7.856 -0.844 RESID 31 (C): N 124.554 124.554 118.068 6.486 RESID 31 (C): HA 3.851 3.851 4.006 -0.155 RESID 31 (C): C 176.727 176.727 176.158 0.569 RESID 31 (C): CA 62.250 62.250 61.984 0.266 RESID 31 (C): CB 29.465 29.465 26.114 3.351 RESID 31 (C): H 8.560 8.560 8.256 0.304 RESID 32 (L): N 118.200 118.200 117.667 0.533 RESID 32 (L): HA 4.242 4.242 4.059 0.183 RESID 32 (L): C 178.436 178.436 179.767 -1.331 RESID 32 (L): CA 55.601 55.601 57.504 -1.903 RESID 32 (L): CB 41.807 41.807 42.046 -0.239 RESID 32 (L): H 8.062 8.062 8.233 -0.171 RESID 33 (S): N 114.569 114.569 114.889 -0.320 RESID 33 (S): HA 4.342 4.342 4.250 0.092 RESID 33 (S): C 175.194 175.194 175.428 -0.234 RESID 33 (S): CA 59.105 59.105 61.022 -1.917 RESID 33 (S): CB 63.650 63.650 63.258 0.392 RESID 33 (S): H 7.729 7.729 8.145 -0.416 RESID 34 (R): N 122.654 122.654 119.322 3.332 RESID 34 (R): HA 4.329 4.329 4.517 -0.188 RESID 34 (R): C 177.113 177.113 175.635 1.478 RESID 34 (R): CA 56.723 56.723 55.038 1.685 RESID 34 (R): CB 30.511 30.511 30.613 -0.102 RESID 34 (R): H 8.169 8.169 7.803 0.366 RESID 35 (G): N 109.282 109.282 108.967 0.315 RESID 35 (G): C 173.740 173.740 173.591 0.149 RESID 35 (G): CA 45.191 45.191 45.239 -0.047 RESID 35 (G): H 8.276 8.276 7.686 0.590 RESID 36 (A): N 124.053 124.053 125.664 -1.611 RESID 36 (A): HA 4.339 4.339 4.724 -0.385 RESID 36 (A): C 177.828 177.828 176.329 1.499 RESID 36 (A): CA 52.477 52.477 51.475 1.002 RESID 36 (A): CB 19.444 19.444 20.609 -1.165 RESID 36 (A): H 8.212 8.212 8.204 0.007 RESID 37 (R): N 121.278 121.278 119.857 1.421 RESID 37 (R): HA 4.326 4.326 4.984 -0.658 RESID 37 (R): C 175.564 175.564 175.778 -0.214 RESID 37 (R): CA 56.138 56.138 55.323 0.815 RESID 37 (R): CB 30.744 30.744 33.154 -2.410 RESID 37 (R): H 8.385 8.385 9.191 -0.806 N HA C CA CB H RESID 3 (Q): 0.329 0.215 0.701 -0.928 -0.021 0.047 RESID 4 (Q): 4.317 -0.148 1.265 0.866 -0.563 0.573 RESID 5 (E): -1.664 0.014 0.991 0.608 0.572 -0.221 RESID 6 (S): 3.094 0.289 0.689 -0.195 1.557 0.090 RESID 7 (S): -0.381 -0.140 -0.059 0.435 -0.490 0.377 RESID 8 (Q): 3.489 0.148 1.677 -0.266 1.370 -0.157 RESID 9 (Y): -2.107 -0.012 -0.945 1.147 1.046 0.112 RESID 10 (I): 0.550 -0.290 0.254 0.924 -1.879 0.245 RESID 11 (H): 1.166 -0.085 -0.781 0.783 0.025 0.331 RESID 12 (C): 5.064 -0.011 1.923 0.080 1.940 -0.241 RESID 13 (E): 1.580 -0.286 0.686 0.618 0.656 0.232 RESID 14 (N): 2.217 -0.111 -0.087 1.166 -0.456 0.781 RESID 15 (C): 1.072 -0.060 1.227 0.462 3.671 0.296 RESID 16 (G): 2.781 ----- -0.286 0.305 ----- -0.223 RESID 17 (R): 1.182 -0.231 0.162 0.776 -1.812 0.567 RESID 18 (D): -5.974 0.088 0.531 -0.280 0.544 -0.272 RESID 19 (V): -2.068 -0.272 -0.315 0.325 -4.597 0.099 RESID 20 (S): 2.246 -0.066 1.131 0.626 -0.108 0.047 RESID 21 (A): -3.133 -0.142 1.150 1.190 -0.252 0.059 RESID 22 (N): -2.441 0.052 -1.132 -0.754 -1.179 0.772 RESID 23 (R): -0.968 0.422 -1.459 -1.955 0.532 0.469 RESID 24 (L): 2.590 -0.163 -0.169 1.343 0.872 -1.127 RESID 25 (A): -1.024 0.072 1.869 0.743 -0.412 0.918 RESID 26 (A): -0.490 0.071 1.310 -0.165 0.135 0.172 RESID 27 (H): -0.713 -0.056 0.389 0.423 -1.265 0.172 RESID 28 (L): -0.955 0.021 -0.615 -0.116 1.073 0.596 RESID 29 (Q): -2.078 0.045 -1.011 -0.324 0.576 -0.749 RESID 30 (R): -4.300 0.113 -1.709 -1.955 0.813 -0.844 RESID 31 (C): 6.486 -0.155 0.569 0.266 3.351 0.304 RESID 32 (L): 0.533 0.183 -1.331 -1.903 -0.239 -0.171 RESID 33 (S): -0.320 0.092 -0.234 -1.917 0.392 -0.416 RESID 34 (R): 3.332 -0.188 1.478 1.685 -0.102 0.366 RESID 35 (G): 0.315 ----- 0.149 -0.047 ----- 0.590 RESID 36 (A): -1.611 -0.385 1.499 1.002 -1.165 0.007 RESID 37 (R): 1.421 -0.658 -0.214 0.815 -2.410 -0.806 DATA CS_STAT_INFO N RMS: 3.336 ppm Count: 36 Average Difference: -0.029 +/- 3.384 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 37 Average Difference: 0.024 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 36 Average Difference: -0.265 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 36 Average Difference: -0.174 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.513 ppm Count: 34 Average Difference: -0.046 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 36 Average Difference: -0.051 +/- 0.516 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 110.734 110.734 119.740 -9.006 RESID 2 (K): C 176.984 176.984 176.376 0.608 RESID 2 (K): CA 56.647 56.647 56.684 -0.037 RESID 2 (K): CB 31.503 31.503 32.797 -1.294 RESID 2 (K): H 7.226 7.226 8.393 -1.167 RESID 3 (Q): N 122.422 122.422 120.208 2.214 RESID 3 (Q): HA 4.312 4.312 4.098 0.214 RESID 3 (Q): C 176.145 176.145 174.588 1.557 RESID 3 (Q): CA 56.209 56.209 55.974 0.235 RESID 3 (Q): CB 29.254 29.254 27.355 1.899 RESID 3 (Q): H 8.732 8.732 8.342 0.390 RESID 4 (Q): N 122.268 122.268 116.917 5.351 RESID 4 (Q): HA 4.304 4.304 4.118 0.186 RESID 4 (Q): C 176.243 176.243 175.150 1.093 RESID 4 (Q): CA 56.126 56.126 56.620 -0.494 RESID 4 (Q): CB 29.379 29.379 28.544 0.834 RESID 4 (Q): H 8.578 8.578 8.440 0.138 RESID 5 (E): N 123.075 123.075 123.642 -0.567 RESID 5 (E): HA 4.322 4.322 4.315 0.007 RESID 5 (E): C 176.781 176.781 176.391 0.390 RESID 5 (E): CA 56.832 56.832 56.451 0.381 RESID 5 (E): CB 30.385 30.385 29.963 0.422 RESID 5 (E): H 8.617 8.617 8.712 -0.095 RESID 6 (S): N 117.046 117.046 111.071 5.975 RESID 6 (S): HA 4.461 4.461 4.087 0.374 RESID 6 (S): C 174.711 174.711 173.975 0.736 RESID 6 (S): CA 58.583 58.583 59.972 -1.389 RESID 6 (S): CB 63.690 63.690 62.212 1.478 RESID 6 (S): H 8.503 8.503 8.015 0.488 RESID 7 (S): N 117.960 117.960 116.961 0.999 RESID 7 (S): HA 4.471 4.471 4.659 -0.188 RESID 7 (S): C 174.236 174.236 174.020 0.216 RESID 7 (S): CA 58.431 58.431 58.653 -0.222 RESID 7 (S): CB 63.835 63.835 62.084 1.750 RESID 7 (S): H 8.425 8.425 8.449 -0.024 RESID 8 (Q): N 121.998 121.998 121.869 0.129 RESID 8 (Q): HA 4.306 4.306 4.426 -0.120 RESID 8 (Q): C 175.259 175.259 174.357 0.902 RESID 8 (Q): CA 56.138 56.138 55.383 0.756 RESID 8 (Q): CB 29.547 29.547 30.602 -1.055 RESID 8 (Q): H 8.348 8.348 7.800 0.548 RESID 9 (Y): N 121.036 121.036 118.527 2.509 RESID 9 (Y): HA 4.867 4.867 5.097 -0.230 RESID 9 (Y): C 174.903 174.903 175.240 -0.337 RESID 9 (Y): CA 57.382 57.382 56.871 0.511 RESID 9 (Y): CB 41.064 41.064 40.735 0.329 RESID 9 (Y): H 8.488 8.488 7.496 0.992 RESID 10 (I): N 123.035 123.035 119.365 3.670 RESID 10 (I): HA 4.324 4.324 4.527 -0.203 RESID 10 (I): C 174.394 174.394 174.408 -0.014 RESID 10 (I): CA 59.411 59.411 58.358 1.053 RESID 10 (I): CB 41.004 41.004 43.041 -2.037 RESID 10 (I): H 9.343 9.343 9.048 0.295 RESID 11 (H): N 125.687 125.687 125.676 0.011 RESID 11 (H): HA 4.816 4.816 4.876 -0.060 RESID 11 (H): C 174.031 174.031 174.591 -0.560 RESID 11 (H): CA 55.856 55.856 56.509 -0.653 RESID 11 (H): CB 29.193 29.193 29.603 -0.410 RESID 11 (H): H 8.818 8.818 8.396 0.422 RESID 12 (C): N 131.335 131.335 128.118 3.217 RESID 12 (C): HA 4.364 4.364 4.390 -0.026 RESID 12 (C): C 176.907 176.907 174.950 1.957 RESID 12 (C): CA 59.018 59.018 59.160 -0.142 RESID 12 (C): CB 30.032 30.032 28.340 1.692 RESID 12 (C): H 8.843 8.843 8.845 -0.002 RESID 13 (E): N 128.978 128.978 126.518 2.460 RESID 13 (E): HA 4.095 4.095 4.379 -0.284 RESID 13 (E): C 177.030 177.030 177.364 -0.334 RESID 13 (E): CA 57.947 57.947 58.189 -0.242 RESID 13 (E): CB 29.812 29.812 29.696 0.116 RESID 13 (E): H 9.025 9.025 8.950 0.075 RESID 14 (N): N 120.688 120.688 116.223 4.465 RESID 14 (N): HA 4.640 4.640 4.761 -0.121 RESID 14 (N): C 175.730 175.730 175.622 0.108 RESID 14 (N): CA 56.109 56.109 54.876 1.233 RESID 14 (N): CB 39.765 39.765 39.876 -0.111 RESID 14 (N): H 9.023 9.023 8.071 0.952 RESID 15 (C): N 115.137 115.137 113.204 1.933 RESID 15 (C): HA 4.946 4.946 4.765 0.181 RESID 15 (C): C 176.727 176.727 175.628 1.099 RESID 15 (C): CA 57.767 57.767 57.204 0.563 RESID 15 (C): CB 32.823 32.823 28.538 4.285 RESID 15 (C): H 7.938 7.938 7.299 0.639 RESID 16 (G): N 114.177 114.177 111.481 2.696 RESID 16 (G): C 173.485 173.485 173.639 -0.154 RESID 16 (G): CA 46.430 46.430 45.785 0.645 RESID 16 (G): H 8.075 8.075 8.223 -0.148 RESID 17 (R): N 120.954 120.954 119.292 1.662 RESID 17 (R): HA 4.369 4.369 4.538 -0.169 RESID 17 (R): C 174.697 174.697 173.964 0.733 RESID 17 (R): CA 55.566 55.566 54.264 1.302 RESID 17 (R): CB 31.861 31.861 33.760 -1.899 RESID 17 (R): H 8.062 8.062 7.210 0.852 RESID 18 (D): N 120.404 120.404 124.476 -4.072 RESID 18 (D): HA 5.099 5.099 5.108 -0.009 RESID 18 (D): C 175.927 175.927 175.346 0.581 RESID 18 (D): CA 54.143 54.143 54.282 -0.139 RESID 18 (D): CB 41.350 41.350 40.918 0.432 RESID 18 (D): H 8.356 8.356 8.500 -0.144 RESID 19 (V): N 124.661 124.661 126.443 -1.782 RESID 19 (V): HA 4.204 4.204 4.388 -0.184 RESID 19 (V): C 175.123 175.123 175.788 -0.665 RESID 19 (V): CA 60.382 60.382 59.911 0.471 RESID 19 (V): CB 31.516 31.516 36.232 -4.716 RESID 19 (V): H 9.129 9.129 8.873 0.256 RESID 20 (S): N 122.596 122.596 122.051 0.545 RESID 20 (S): HA 3.983 3.983 4.257 -0.274 RESID 20 (S): C 176.940 176.940 175.948 0.992 RESID 20 (S): CA 59.360 59.360 60.253 -0.893 RESID 20 (S): CB 63.420 63.420 62.899 0.521 RESID 20 (S): H 8.898 8.898 9.027 -0.129 RESID 21 (A): N 128.126 128.126 130.255 -2.129 RESID 21 (A): HA 3.850 3.850 4.003 -0.153 RESID 21 (A): C 179.819 179.819 179.329 0.490 RESID 21 (A): CA 56.077 56.077 55.362 0.715 RESID 21 (A): CB 18.308 18.308 18.662 -0.354 RESID 21 (A): H 8.686 8.686 9.166 -0.480 RESID 22 (N): N 113.584 113.584 115.913 -2.329 RESID 22 (N): HA 4.558 4.558 4.498 0.060 RESID 22 (N): C 175.865 175.865 176.260 -0.395 RESID 22 (N): CA 54.690 54.690 55.070 -0.380 RESID 22 (N): CB 37.302 37.302 38.458 -1.156 RESID 22 (N): H 8.473 8.473 8.455 0.018 RESID 23 (R): N 118.561 118.561 119.325 -0.764 RESID 23 (R): HA 4.755 4.755 4.543 0.212 RESID 23 (R): C 176.766 176.766 177.040 -0.274 RESID 23 (R): CA 54.877 54.877 55.416 -0.539 RESID 23 (R): CB 30.697 30.697 31.155 -0.458 RESID 23 (R): H 7.861 7.861 7.558 0.303 RESID 24 (L): N 123.208 123.208 122.418 0.790 RESID 24 (L): HA 3.992 3.992 4.257 -0.265 RESID 24 (L): C 177.439 177.439 177.769 -0.330 RESID 24 (L): CA 58.645 58.645 57.844 0.801 RESID 24 (L): CB 42.396 42.396 41.531 0.865 RESID 24 (L): H 7.303 7.303 7.668 -0.365 RESID 25 (A): N 121.192 121.192 121.371 -0.179 RESID 25 (A): HA 4.057 4.057 3.976 0.081 RESID 25 (A): C 181.067 181.067 179.113 1.954 RESID 25 (A): CA 56.071 56.071 55.351 0.720 RESID 25 (A): CB 17.307 17.307 17.698 -0.391 RESID 25 (A): H 8.830 8.830 8.593 0.237 RESID 26 (A): N 120.783 120.783 121.024 -0.241 RESID 26 (A): HA 4.143 4.143 4.027 0.116 RESID 26 (A): C 180.834 180.834 179.491 1.343 RESID 26 (A): CA 54.660 54.660 54.848 -0.188 RESID 26 (A): CB 18.136 18.136 18.272 -0.136 RESID 26 (A): H 8.277 8.277 7.988 0.289 RESID 27 (H): N 118.675 118.675 119.544 -0.869 RESID 27 (H): HA 4.204 4.204 4.297 -0.093 RESID 27 (H): C 177.857 177.857 177.607 0.250 RESID 27 (H): CA 60.382 60.382 59.671 0.711 RESID 27 (H): CB 28.752 28.752 29.992 -1.240 RESID 27 (H): H 8.395 8.395 8.347 0.048 RESID 28 (L): N 119.169 119.169 119.977 -0.808 RESID 28 (L): HA 3.974 3.974 3.926 0.048 RESID 28 (L): C 178.536 178.536 179.034 -0.498 RESID 28 (L): CA 57.828 57.828 57.804 0.024 RESID 28 (L): CB 41.805 41.805 40.771 1.034 RESID 28 (L): H 9.074 9.074 8.675 0.399 RESID 29 (Q): N 115.830 115.830 118.436 -2.606 RESID 29 (Q): HA 3.992 3.992 3.964 0.028 RESID 29 (Q): C 177.830 177.830 178.745 -0.915 RESID 29 (Q): CA 58.645 58.645 58.900 -0.255 RESID 29 (Q): CB 28.577 28.577 27.980 0.597 RESID 29 (Q): H 7.415 7.415 8.241 -0.826 RESID 30 (R): N 115.848 115.848 120.701 -4.853 RESID 30 (R): HA 4.261 4.261 4.107 0.154 RESID 30 (R): C 176.758 176.758 178.073 -1.315 RESID 30 (R): CA 57.052 57.052 58.539 -1.487 RESID 30 (R): CB 31.269 31.269 29.783 1.486 RESID 30 (R): H 7.012 7.012 7.817 -0.805 RESID 31 (C): N 124.554 124.554 117.462 7.092 RESID 31 (C): HA 3.851 3.851 4.168 -0.317 RESID 31 (C): C 176.727 176.727 177.319 -0.592 RESID 31 (C): CA 62.250 62.250 61.700 0.550 RESID 31 (C): CB 29.465 29.465 26.349 3.116 RESID 31 (C): H 8.560 8.560 8.120 0.440 RESID 32 (L): N 118.200 118.200 117.886 0.314 RESID 32 (L): HA 4.242 4.242 4.463 -0.221 RESID 32 (L): C 178.436 178.436 177.992 0.444 RESID 32 (L): CA 55.601 55.601 55.796 -0.195 RESID 32 (L): CB 41.807 41.807 41.588 0.219 RESID 32 (L): H 8.062 8.062 8.262 -0.200 RESID 33 (S): N 114.569 114.569 113.662 0.907 RESID 33 (S): HA 4.342 4.342 4.356 -0.014 RESID 33 (S): C 175.194 175.194 173.952 1.242 RESID 33 (S): CA 59.105 59.105 59.834 -0.729 RESID 33 (S): CB 63.650 63.650 63.476 0.174 RESID 33 (S): H 7.729 7.729 7.788 -0.059 RESID 34 (R): N 122.654 122.654 119.867 2.787 RESID 34 (R): HA 4.329 4.329 4.521 -0.192 RESID 34 (R): C 177.113 177.113 175.412 1.701 RESID 34 (R): CA 56.723 56.723 54.872 1.851 RESID 34 (R): CB 30.511 30.511 32.630 -2.119 RESID 34 (R): H 8.169 8.169 7.168 1.001 RESID 35 (G): N 109.282 109.282 107.685 1.597 RESID 35 (G): C 173.740 173.740 173.365 0.375 RESID 35 (G): CA 45.191 45.191 44.772 0.419 RESID 35 (G): H 8.276 8.276 8.420 -0.144 RESID 36 (A): N 124.053 124.053 127.534 -3.481 RESID 36 (A): HA 4.339 4.339 4.202 0.137 RESID 36 (A): C 177.828 177.828 178.749 -0.921 RESID 36 (A): CA 52.477 52.477 53.387 -0.910 RESID 36 (A): CB 19.444 19.444 19.301 0.143 RESID 36 (A): H 8.212 8.212 8.823 -0.611 RESID 37 (R): N 121.278 121.278 118.683 2.595 RESID 37 (R): HA 4.326 4.326 4.468 -0.142 RESID 37 (R): C 175.564 175.564 176.430 -0.866 RESID 37 (R): CA 56.138 56.138 56.634 -0.496 RESID 37 (R): CB 30.744 30.744 30.834 -0.090 RESID 37 (R): H 8.385 8.385 8.682 -0.297 N HA C CA CB H RESID 3 (Q): 2.214 0.214 1.557 0.235 1.899 0.390 RESID 4 (Q): 5.351 0.186 1.093 -0.494 0.834 0.138 RESID 5 (E): -0.567 0.007 0.390 0.381 0.422 -0.095 RESID 6 (S): 5.975 0.374 0.736 -1.389 1.478 0.488 RESID 7 (S): 0.999 -0.188 0.216 -0.222 1.750 -0.024 RESID 8 (Q): 0.129 -0.120 0.902 0.756 -1.055 0.548 RESID 9 (Y): 2.509 -0.230 -0.337 0.511 0.329 0.992 RESID 10 (I): 3.670 -0.203 -0.014 1.053 -2.037 0.295 RESID 11 (H): 0.011 -0.060 -0.560 -0.653 -0.410 0.422 RESID 12 (C): 3.217 -0.026 1.957 -0.142 1.692 -0.002 RESID 13 (E): 2.460 -0.284 -0.334 -0.242 0.116 0.075 RESID 14 (N): 4.465 -0.121 0.108 1.233 -0.111 0.952 RESID 15 (C): 1.933 0.181 1.099 0.563 4.285 0.639 RESID 16 (G): 2.696 ----- -0.154 0.645 ----- -0.148 RESID 17 (R): 1.662 -0.169 0.733 1.302 -1.899 0.852 RESID 18 (D): -4.072 -0.009 0.581 -0.139 0.432 -0.144 RESID 19 (V): -1.782 -0.184 -0.665 0.471 -4.716 0.256 RESID 20 (S): 0.545 -0.274 0.992 -0.893 0.521 -0.129 RESID 21 (A): -2.129 -0.153 0.490 0.715 -0.354 -0.480 RESID 22 (N): -2.329 0.060 -0.395 -0.380 -1.156 0.018 RESID 23 (R): -0.764 0.212 -0.274 -0.539 -0.458 0.303 RESID 24 (L): 0.790 -0.265 -0.330 0.801 0.865 -0.365 RESID 25 (A): -0.179 0.081 1.954 0.720 -0.391 0.237 RESID 26 (A): -0.241 0.116 1.343 -0.188 -0.136 0.289 RESID 27 (H): -0.869 -0.093 0.250 0.711 -1.240 0.048 RESID 28 (L): -0.808 0.048 -0.498 0.024 1.034 0.399 RESID 29 (Q): -2.606 0.028 -0.915 -0.255 0.597 -0.826 RESID 30 (R): -4.853 0.154 -1.315 -1.487 1.486 -0.805 RESID 31 (C): 7.092 -0.317 -0.592 0.550 3.116 0.440 RESID 32 (L): 0.314 -0.221 0.444 -0.195 0.219 -0.200 RESID 33 (S): 0.907 -0.014 1.242 -0.729 0.174 -0.059 RESID 34 (R): 2.787 -0.192 1.701 1.851 -2.119 1.001 RESID 35 (G): 1.597 ----- 0.375 0.419 ----- -0.144 RESID 36 (A): -3.481 0.137 -0.921 -0.910 0.143 -0.611 RESID 37 (R): 2.595 -0.142 -0.866 -0.496 -0.090 -0.297 DATA CS_STAT_INFO N RMS: 3.184 ppm Count: 36 Average Difference: -0.562 +/- 3.179 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 37 Average Difference: 0.032 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 36 Average Difference: -0.294 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.751 ppm Count: 36 Average Difference: -0.099 +/- 0.756 ppm DATA CS_STAT_INFO CB RMS: 1.596 ppm Count: 34 Average Difference: -0.116 +/- 1.615 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 36 Average Difference: -0.091 +/- 0.507 ppm